USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -10.6! C(o=-11!,f=-1.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 10.260 6.741 0.654 1.00 0.24 N ATOM 60 CA LEU A 5 10.339 5.291 0.985 1.00 0.45 C ATOM 61 C LEU A 5 9.885 4.458 -0.216 1.00 0.61 C ATOM 62 O LEU A 5 10.451 3.415 -0.495 1.00 0.88 O ATOM 63 CB LEU A 5 9.443 4.987 2.189 1.00 0.55 C ATOM 64 CG LEU A 5 9.983 5.705 3.429 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.948 5.632 4.551 1.00 0.72 C ATOM 66 CD2 LEU A 5 11.274 5.025 3.894 1.00 0.74 C ATOM 0 HA LEU A 5 11.370 5.036 1.229 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.422 5.310 1.986 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.408 3.912 2.366 1.00 0.55 H new ATOM 0 HG LEU A 5 10.186 6.747 3.182 1.00 0.52 H new ATOM 0 HD11 LEU A 5 9.332 6.143 5.434 1.00 0.72 H new ATOM 0 HD12 LEU A 5 8.025 6.112 4.226 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.748 4.588 4.794 1.00 0.72 H new ATOM 0 HD21 LEU A 5 11.657 5.537 4.777 1.00 0.74 H new ATOM 0 HD22 LEU A 5 11.068 3.983 4.140 1.00 0.74 H new ATOM 0 HD23 LEU A 5 12.016 5.070 3.097 1.00 0.74 H new ATOM 78 N ALA A 6 8.874 4.899 -0.931 1.00 0.51 N ATOM 79 CA ALA A 6 8.398 4.115 -2.115 1.00 0.72 C ATOM 80 C ALA A 6 9.583 3.791 -3.030 1.00 0.81 C ATOM 81 O ALA A 6 9.829 2.647 -3.357 1.00 1.10 O ATOM 82 CB ALA A 6 7.362 4.930 -2.896 1.00 0.65 C ATOM 0 H ALA A 6 8.362 5.762 -0.746 1.00 0.51 H new ATOM 0 HA ALA A 6 7.942 3.188 -1.767 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.020 4.355 -3.756 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.514 5.156 -2.249 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.814 5.860 -3.239 1.00 0.65 H new ATOM 105 N LYS A 8 12.536 3.978 -2.216 1.00 0.76 N ATOM 106 CA LYS A 8 13.546 3.330 -1.340 1.00 0.77 C ATOM 107 C LYS A 8 13.237 1.852 -1.194 1.00 0.69 C ATOM 108 O LYS A 8 14.052 1.013 -1.511 1.00 0.64 O ATOM 109 CB LYS A 8 13.513 3.969 0.044 1.00 0.88 C ATOM 110 CG LYS A 8 14.669 3.404 0.865 1.00 0.86 C ATOM 111 CD LYS A 8 15.851 4.382 0.813 1.00 0.98 C ATOM 112 CE LYS A 8 16.331 4.564 -0.628 1.00 1.01 C ATOM 113 NZ LYS A 8 17.461 5.539 -0.654 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.530 3.459 -1.790 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.600 5.053 -0.037 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.562 3.761 0.535 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.356 3.248 1.897 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.968 2.432 0.473 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.553 5.345 1.228 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.668 4.008 1.430 1.00 0.98 H new ATOM 0 HE2 LYS A 8 16.652 3.607 -1.040 1.00 1.01 H new ATOM 0 HE3 LYS A 8 15.513 4.922 -1.253 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 17.789 5.664 -1.633 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 17.139 6.453 -0.277 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 18.243 5.180 -0.070 1.00 1.41 H new ATOM 127 N ALA A 9 12.084 1.529 -0.679 1.00 0.71 N ATOM 128 CA ALA A 9 11.740 0.099 -0.471 1.00 0.66 C ATOM 129 C ALA A 9 12.805 -0.499 0.459 1.00 0.62 C ATOM 130 O ALA A 9 13.780 -1.059 0.003 1.00 0.54 O ATOM 131 CB ALA A 9 11.736 -0.635 -1.819 1.00 0.61 C ATOM 0 H ALA A 9 11.366 2.195 -0.394 1.00 0.71 H new ATOM 0 HA ALA A 9 10.749 -0.003 -0.028 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.483 -1.684 -1.662 1.00 0.61 H new ATOM 0 HB2 ALA A 9 10.998 -0.179 -2.479 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.724 -0.564 -2.275 1.00 0.61 H new ATOM 137 N PRO A 10 12.628 -0.344 1.760 1.00 0.69 N ATOM 138 CA PRO A 10 13.577 -0.826 2.827 1.00 0.67 C ATOM 139 C PRO A 10 14.240 -2.196 2.559 1.00 0.56 C ATOM 140 O PRO A 10 14.922 -2.745 3.414 1.00 0.56 O ATOM 141 CB PRO A 10 12.712 -0.885 4.099 1.00 0.78 C ATOM 142 CG PRO A 10 11.339 -0.437 3.696 1.00 0.85 C ATOM 143 CD PRO A 10 11.487 0.324 2.384 1.00 0.81 C ATOM 0 HA PRO A 10 14.430 -0.150 2.889 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.687 -1.896 4.506 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.119 -0.239 4.876 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.675 -1.292 3.573 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.900 0.200 4.464 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.589 0.253 1.770 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.678 1.384 2.549 1.00 0.81 H new ATOM 168 N PHE A 12 16.253 -2.514 -0.082 1.00 0.36 N ATOM 169 CA PHE A 12 17.570 -2.140 -0.675 1.00 0.35 C ATOM 170 C PHE A 12 18.609 -2.071 0.453 1.00 0.35 C ATOM 171 O PHE A 12 19.693 -2.619 0.359 1.00 0.33 O ATOM 172 CB PHE A 12 17.452 -0.763 -1.355 1.00 0.47 C ATOM 173 CG PHE A 12 17.569 0.310 -0.299 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.524 0.510 0.608 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.744 1.062 -0.190 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.654 1.456 1.625 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.869 2.017 0.822 1.00 0.77 C ATOM 178 CZ PHE A 12 17.823 2.209 1.731 1.00 0.80 C ATOM 0 HA PHE A 12 17.873 -2.879 -1.417 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.235 -0.643 -2.104 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.498 -0.679 -1.875 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.616 -0.068 0.521 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.553 0.904 -0.887 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.850 1.605 2.330 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.771 2.606 0.902 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.921 2.943 2.517 1.00 0.80 H new ATOM 188 N ALA A 13 18.266 -1.399 1.526 1.00 0.44 N ATOM 189 CA ALA A 13 19.193 -1.270 2.679 1.00 0.47 C ATOM 190 C ALA A 13 19.703 -2.656 3.064 1.00 0.33 C ATOM 191 O ALA A 13 20.871 -2.856 3.312 1.00 0.34 O ATOM 192 CB ALA A 13 18.438 -0.654 3.865 1.00 0.61 C ATOM 0 H ALA A 13 17.368 -0.930 1.647 1.00 0.44 H new ATOM 0 HA ALA A 13 20.035 -0.631 2.412 1.00 0.47 H new ATOM 0 HB1 ALA A 13 19.113 -0.557 4.715 1.00 0.61 H new ATOM 0 HB2 ALA A 13 18.062 0.330 3.585 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.602 -1.298 4.138 1.00 0.61 H new ATOM 198 N ARG A 14 18.819 -3.614 3.115 1.00 0.27 N ATOM 199 CA ARG A 14 19.226 -4.993 3.486 1.00 0.21 C ATOM 200 C ARG A 14 19.870 -5.692 2.277 1.00 0.17 C ATOM 201 O ARG A 14 20.838 -6.437 2.420 1.00 0.25 O ATOM 202 CB ARG A 14 17.995 -5.768 3.982 1.00 0.34 C ATOM 203 CG ARG A 14 17.191 -4.869 4.924 1.00 0.45 C ATOM 204 CD ARG A 14 15.860 -5.538 5.265 1.00 0.58 C ATOM 205 NE ARG A 14 14.745 -4.774 4.624 1.00 0.63 N ATOM 206 CZ ARG A 14 13.529 -5.198 4.725 1.00 0.75 C ATOM 207 NH1 ARG A 14 13.161 -6.256 4.085 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 12.686 -4.559 5.462 1.00 0.90 N ATOM 0 H ARG A 14 17.826 -3.497 2.914 1.00 0.27 H new ATOM 0 HA ARG A 14 19.964 -4.959 4.288 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.378 -6.077 3.138 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.304 -6.676 4.500 1.00 0.34 H new ATOM 0 HG2 ARG A 14 17.759 -4.681 5.835 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.013 -3.901 4.455 1.00 0.45 H new ATOM 0 HD2 ARG A 14 15.858 -6.570 4.914 1.00 0.58 H new ATOM 0 HD3 ARG A 14 15.721 -5.568 6.346 1.00 0.58 H new ATOM 0 HE ARG A 14 14.945 -3.918 4.107 1.00 0.63 H new ATOM 0 HH11 ARG A 14 13.830 -6.757 3.500 1.00 0.78 H new ATOM 0 HH12 ARG A 14 12.201 -6.592 4.164 1.00 0.78 H new ATOM 0 HH21 ARG A 14 12.980 -3.721 5.964 1.00 0.90 H new ATOM 0 HH22 ARG A 14 11.725 -4.892 5.544 1.00 0.90 H new ATOM 239 N LEU A 16 21.786 -4.585 0.309 1.00 0.35 N ATOM 240 CA LEU A 16 23.225 -4.227 0.293 1.00 0.48 C ATOM 241 C LEU A 16 23.773 -4.479 1.689 1.00 0.45 C ATOM 242 O LEU A 16 24.935 -4.758 1.864 1.00 0.55 O ATOM 243 CB LEU A 16 23.464 -2.782 -0.104 1.00 0.57 C ATOM 244 CG LEU A 16 22.704 -1.835 0.831 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.615 -1.386 1.975 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.240 -0.612 0.041 1.00 0.68 C ATOM 0 HA LEU A 16 23.732 -4.838 -0.454 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.531 -2.560 -0.067 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.141 -2.623 -1.133 1.00 0.57 H new ATOM 0 HG LEU A 16 21.841 -2.356 1.246 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.066 -0.713 2.634 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.946 -2.257 2.540 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.482 -0.867 1.567 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.699 0.065 0.702 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.106 -0.097 -0.375 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.584 -0.930 -0.769 1.00 0.68 H new ATOM 258 N ALA A 17 22.930 -4.411 2.687 1.00 0.34 N ATOM 259 CA ALA A 17 23.404 -4.687 4.073 1.00 0.36 C ATOM 260 C ALA A 17 24.238 -5.959 4.021 1.00 0.42 C ATOM 261 O ALA A 17 25.286 -6.053 4.627 1.00 0.50 O ATOM 262 CB ALA A 17 22.216 -4.890 5.017 1.00 0.34 C ATOM 0 H ALA A 17 21.941 -4.178 2.602 1.00 0.34 H new ATOM 0 HA ALA A 17 23.990 -3.847 4.446 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.582 -5.090 6.024 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.601 -3.990 5.027 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.618 -5.734 4.673 1.00 0.34 H new ATOM 268 N ASN A 18 23.793 -6.937 3.270 1.00 0.44 N ATOM 269 CA ASN A 18 24.601 -8.191 3.161 1.00 0.59 C ATOM 270 C ASN A 18 25.853 -7.932 2.293 1.00 0.69 C ATOM 271 O ASN A 18 26.768 -8.731 2.265 1.00 0.82 O ATOM 272 CB ASN A 18 23.761 -9.313 2.540 1.00 0.63 C ATOM 273 CG ASN A 18 23.058 -8.818 1.281 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.327 -9.550 0.652 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.249 -7.603 0.877 1.00 0.52 N ATOM 0 H ASN A 18 22.923 -6.924 2.738 1.00 0.44 H new ATOM 0 HA ASN A 18 24.912 -8.497 4.160 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.400 -10.162 2.297 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.023 -9.665 3.261 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.785 -7.267 0.033 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.864 -6.981 1.403 1.00 0.52 H new ATOM 282 N TYR A 19 25.902 -6.813 1.604 1.00 0.68 N ATOM 283 CA TYR A 19 27.086 -6.472 0.753 1.00 0.82 C ATOM 284 C TYR A 19 26.897 -5.092 0.107 1.00 0.82 C ATOM 285 O TYR A 19 27.699 -4.202 0.294 1.00 0.89 O ATOM 286 CB TYR A 19 27.286 -7.546 -0.334 1.00 0.95 C ATOM 287 CG TYR A 19 26.282 -7.354 -1.449 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.600 -6.548 -2.552 1.00 1.00 C ATOM 289 CD2 TYR A 19 25.027 -7.962 -1.368 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.658 -6.353 -3.569 1.00 1.00 C ATOM 291 CE2 TYR A 19 24.087 -7.769 -2.388 1.00 0.78 C ATOM 292 CZ TYR A 19 24.401 -6.964 -3.487 1.00 0.88 C ATOM 293 OH TYR A 19 23.474 -6.772 -4.486 1.00 0.91 O ATOM 0 H TYR A 19 25.160 -6.113 1.597 1.00 0.68 H new ATOM 0 HA TYR A 19 27.974 -6.443 1.385 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.299 -7.486 -0.732 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.172 -8.539 0.100 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.570 -6.078 -2.617 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.781 -8.581 -0.518 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.901 -5.731 -4.418 1.00 1.00 H new ATOM 0 HE2 TYR A 19 23.118 -8.243 -2.326 1.00 0.78 H new ATOM 0 HH TYR A 19 22.656 -7.268 -4.273 1.00 0.91 H new