USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 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 GLN : amide:sc= -0.0397 X(o=-0.04,f=-0.27) USER MOD Single : A 10 MET CE :methyl -124:sc=-0.00438 (180deg=-0.0487) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 3 2.211 -3.894 0.917 1.00 33.31 N ATOM 19 CA ALA A 3 1.641 -4.854 1.855 1.00 41.03 C ATOM 20 C ALA A 3 0.902 -5.967 1.120 1.00 62.22 C ATOM 21 O ALA A 3 0.757 -7.076 1.636 1.00 65.32 O ATOM 22 CB ALA A 3 0.707 -4.150 2.828 1.00 74.43 C ATOM 0 HA ALA A 3 2.459 -5.306 2.416 1.00 41.03 H new ATOM 0 HB1 ALA A 3 0.289 -4.879 3.522 1.00 74.43 H new ATOM 0 HB2 ALA A 3 1.263 -3.396 3.385 1.00 74.43 H new ATOM 0 HB3 ALA A 3 -0.101 -3.671 2.275 1.00 74.43 H new ATOM 28 N LEU A 4 0.436 -5.665 -0.087 1.00 14.13 N ATOM 29 CA LEU A 4 -0.290 -6.640 -0.893 1.00 63.51 C ATOM 30 C LEU A 4 0.668 -7.448 -1.763 1.00 23.11 C ATOM 31 O LEU A 4 0.304 -8.497 -2.294 1.00 25.14 O ATOM 32 CB LEU A 4 -1.325 -5.936 -1.772 1.00 65.34 C ATOM 33 CG LEU A 4 -0.772 -4.939 -2.791 1.00 51.04 C ATOM 34 CD1 LEU A 4 -1.543 -5.030 -4.099 1.00 50.31 C ATOM 35 CD2 LEU A 4 -0.826 -3.523 -2.235 1.00 60.45 C ATOM 0 H LEU A 4 0.548 -4.753 -0.529 1.00 14.13 H new ATOM 0 HA LEU A 4 -0.803 -7.324 -0.217 1.00 63.51 H new ATOM 0 HB2 LEU A 4 -1.894 -6.696 -2.308 1.00 65.34 H new ATOM 0 HB3 LEU A 4 -2.026 -5.411 -1.124 1.00 65.34 H new ATOM 0 HG LEU A 4 0.270 -5.191 -2.989 1.00 51.04 H new ATOM 0 HD11 LEU A 4 -1.136 -4.313 -4.812 1.00 50.31 H new ATOM 0 HD12 LEU A 4 -1.453 -6.037 -4.505 1.00 50.31 H new ATOM 0 HD13 LEU A 4 -2.594 -4.804 -3.918 1.00 50.31 H new ATOM 0 HD21 LEU A 4 -0.429 -2.827 -2.973 1.00 60.45 H new ATOM 0 HD22 LEU A 4 -1.859 -3.260 -2.008 1.00 60.45 H new ATOM 0 HD23 LEU A 4 -0.229 -3.466 -1.325 1.00 60.45 H new ATOM 47 N GLN A 5 1.894 -6.953 -1.902 1.00 13.40 N ATOM 48 CA GLN A 5 2.904 -7.630 -2.706 1.00 42.41 C ATOM 49 C GLN A 5 3.416 -8.880 -1.998 1.00 55.21 C ATOM 50 O GLN A 5 4.020 -9.754 -2.620 1.00 51.24 O ATOM 51 CB GLN A 5 4.069 -6.684 -3.001 1.00 45.42 C ATOM 52 CG GLN A 5 4.036 -6.095 -4.402 1.00 74.24 C ATOM 53 CD GLN A 5 4.879 -6.882 -5.386 1.00 44.42 C ATOM 54 OE1 GLN A 5 6.040 -7.191 -5.117 1.00 64.23 O ATOM 55 NE2 GLN A 5 4.299 -7.210 -6.534 1.00 52.14 N ATOM 0 H GLN A 5 2.211 -6.086 -1.468 1.00 13.40 H new ATOM 0 HA GLN A 5 2.442 -7.931 -3.646 1.00 42.41 H new ATOM 0 HB2 GLN A 5 4.059 -5.872 -2.274 1.00 45.42 H new ATOM 0 HB3 GLN A 5 5.007 -7.223 -2.864 1.00 45.42 H new ATOM 0 HG2 GLN A 5 3.005 -6.065 -4.755 1.00 74.24 H new ATOM 0 HG3 GLN A 5 4.391 -5.065 -4.367 1.00 74.24 H new ATOM 0 HE21 GLN A 5 3.334 -6.933 -6.715 1.00 52.14 H new ATOM 0 HE22 GLN A 5 4.818 -7.739 -7.235 1.00 52.14 H new ATOM 64 N ILE A 6 3.170 -8.958 -0.695 1.00 14.13 N ATOM 65 CA ILE A 6 3.605 -10.102 0.097 1.00 13.31 C ATOM 66 C ILE A 6 2.663 -11.287 -0.086 1.00 22.21 C ATOM 67 O ILE A 6 3.066 -12.373 -0.504 1.00 51.11 O ATOM 68 CB ILE A 6 3.686 -9.752 1.595 1.00 51.53 C ATOM 69 CG1 ILE A 6 5.064 -9.178 1.933 1.00 74.13 C ATOM 70 CG2 ILE A 6 3.395 -10.981 2.443 1.00 43.24 C ATOM 71 CD1 ILE A 6 5.076 -7.671 2.060 1.00 1.12 C ATOM 0 H ILE A 6 2.672 -8.243 -0.165 1.00 14.13 H new ATOM 0 HA ILE A 6 4.599 -10.372 -0.259 1.00 13.31 H new ATOM 0 HB ILE A 6 2.934 -8.995 1.818 1.00 51.53 H new ATOM 0 HG12 ILE A 6 5.412 -9.616 2.869 1.00 74.13 H new ATOM 0 HG13 ILE A 6 5.772 -9.475 1.159 1.00 74.13 H new ATOM 0 HG21 ILE A 6 3.456 -10.717 3.499 1.00 43.24 H new ATOM 0 HG22 ILE A 6 2.394 -11.349 2.218 1.00 43.24 H new ATOM 0 HG23 ILE A 6 4.126 -11.758 2.220 1.00 43.24 H new ATOM 0 HD11 ILE A 6 6.084 -7.334 2.300 1.00 1.12 H new ATOM 0 HD12 ILE A 6 4.759 -7.224 1.118 1.00 1.12 H new ATOM 0 HD13 ILE A 6 4.393 -7.367 2.853 1.00 1.12 H new ATOM 83 N PRO A 7 1.377 -11.076 0.233 1.00 64.34 N ATOM 84 CA PRO A 7 0.351 -12.115 0.109 1.00 34.22 C ATOM 85 C PRO A 7 0.037 -12.451 -1.345 1.00 2.31 C ATOM 86 O PRO A 7 -0.554 -13.490 -1.639 1.00 54.41 O ATOM 87 CB PRO A 7 -0.870 -11.490 0.789 1.00 51.22 C ATOM 88 CG PRO A 7 -0.660 -10.020 0.667 1.00 20.00 C ATOM 89 CD PRO A 7 0.827 -9.807 0.737 1.00 31.11 C ATOM 0 HA PRO A 7 0.670 -13.057 0.555 1.00 34.22 H new ATOM 0 HB2 PRO A 7 -1.795 -11.799 0.303 1.00 51.22 H new ATOM 0 HB3 PRO A 7 -0.941 -11.795 1.833 1.00 51.22 H new ATOM 0 HG2 PRO A 7 -1.064 -9.645 -0.273 1.00 20.00 H new ATOM 0 HG3 PRO A 7 -1.169 -9.485 1.469 1.00 20.00 H new ATOM 0 HD2 PRO A 7 1.141 -8.962 0.125 1.00 31.11 H new ATOM 0 HD3 PRO A 7 1.156 -9.603 1.756 1.00 31.11 H new ATOM 97 N PHE A 8 0.438 -11.565 -2.251 1.00 73.22 N ATOM 98 CA PHE A 8 0.199 -11.768 -3.675 1.00 51.45 C ATOM 99 C PHE A 8 1.041 -12.923 -4.209 1.00 54.03 C ATOM 100 O PHE A 8 0.619 -13.647 -5.111 1.00 4.02 O ATOM 101 CB PHE A 8 0.515 -10.489 -4.454 1.00 42.00 C ATOM 102 CG PHE A 8 0.453 -10.664 -5.945 1.00 15.35 C ATOM 103 CD1 PHE A 8 -0.619 -11.314 -6.535 1.00 33.15 C ATOM 104 CD2 PHE A 8 1.465 -10.177 -6.756 1.00 30.24 C ATOM 105 CE1 PHE A 8 -0.679 -11.477 -7.906 1.00 1.13 C ATOM 106 CE2 PHE A 8 1.411 -10.337 -8.128 1.00 14.45 C ATOM 107 CZ PHE A 8 0.337 -10.986 -8.703 1.00 74.53 C ATOM 0 H PHE A 8 0.929 -10.700 -2.024 1.00 73.22 H new ATOM 0 HA PHE A 8 -0.854 -12.017 -3.809 1.00 51.45 H new ATOM 0 HB2 PHE A 8 -0.188 -9.710 -4.158 1.00 42.00 H new ATOM 0 HB3 PHE A 8 1.511 -10.142 -4.178 1.00 42.00 H new ATOM 0 HD1 PHE A 8 -1.417 -11.698 -5.916 1.00 33.15 H new ATOM 0 HD2 PHE A 8 2.306 -9.666 -6.311 1.00 30.24 H new ATOM 0 HE1 PHE A 8 -1.519 -11.987 -8.354 1.00 1.13 H new ATOM 0 HE2 PHE A 8 2.208 -9.955 -8.749 1.00 14.45 H new ATOM 0 HZ PHE A 8 0.291 -11.110 -9.775 1.00 74.53 H new ATOM 117 N ALA A 9 2.233 -13.088 -3.646 1.00 31.21 N ATOM 118 CA ALA A 9 3.134 -14.155 -4.063 1.00 73.42 C ATOM 119 C ALA A 9 2.616 -15.518 -3.615 1.00 11.24 C ATOM 120 O ALA A 9 2.792 -16.518 -4.309 1.00 23.42 O ATOM 121 CB ALA A 9 4.531 -13.912 -3.512 1.00 70.24 C ATOM 0 H ALA A 9 2.597 -12.496 -2.900 1.00 31.21 H new ATOM 0 HA ALA A 9 3.180 -14.153 -5.152 1.00 73.42 H new ATOM 0 HB1 ALA A 9 5.193 -14.717 -3.831 1.00 70.24 H new ATOM 0 HB2 ALA A 9 4.909 -12.961 -3.886 1.00 70.24 H new ATOM 0 HB3 ALA A 9 4.493 -13.884 -2.423 1.00 70.24 H new ATOM 127 N MET A 10 1.977 -15.548 -2.450 1.00 31.43 N ATOM 128 CA MET A 10 1.433 -16.789 -1.909 1.00 41.02 C ATOM 129 C MET A 10 0.060 -17.086 -2.504 1.00 43.44 C ATOM 130 O MET A 10 -0.290 -18.243 -2.732 1.00 64.22 O ATOM 131 CB MET A 10 1.334 -16.706 -0.385 1.00 11.02 C ATOM 132 CG MET A 10 2.540 -17.286 0.335 1.00 23.42 C ATOM 133 SD MET A 10 2.134 -18.755 1.299 1.00 14.11 S ATOM 134 CE MET A 10 2.222 -20.023 0.037 1.00 32.14 C ATOM 0 H MET A 10 1.823 -14.728 -1.863 1.00 31.43 H new ATOM 0 HA MET A 10 2.109 -17.600 -2.178 1.00 41.02 H new ATOM 0 HB2 MET A 10 1.214 -15.663 -0.093 1.00 11.02 H new ATOM 0 HB3 MET A 10 0.438 -17.233 -0.058 1.00 11.02 H new ATOM 0 HG2 MET A 10 3.309 -17.537 -0.396 1.00 23.42 H new ATOM 0 HG3 MET A 10 2.963 -16.529 0.995 1.00 23.42 H new ATOM 0 HE1 MET A 10 1.277 -20.564 -0.002 1.00 32.14 H new ATOM 0 HE2 MET A 10 2.415 -19.560 -0.931 1.00 32.14 H new ATOM 0 HE3 MET A 10 3.028 -20.717 0.274 1.00 32.14 H new ATOM 144 N GLN A 11 -0.712 -16.033 -2.753 1.00 10.10 N ATOM 145 CA GLN A 11 -2.047 -16.182 -3.321 1.00 22.34 C ATOM 146 C GLN A 11 -1.991 -16.915 -4.657 1.00 31.31 C ATOM 147 O GLN A 11 -2.955 -17.566 -5.059 1.00 41.03 O ATOM 148 CB GLN A 11 -2.702 -14.812 -3.504 1.00 33.42 C ATOM 149 CG GLN A 11 -4.101 -14.882 -4.095 1.00 51.50 C ATOM 150 CD GLN A 11 -4.205 -14.175 -5.432 1.00 71.03 C ATOM 151 OE1 GLN A 11 -4.259 -12.946 -5.496 1.00 23.52 O ATOM 152 NE2 GLN A 11 -4.234 -14.949 -6.511 1.00 21.44 N ATOM 0 H GLN A 11 -0.436 -15.068 -2.571 1.00 10.10 H new ATOM 0 HA GLN A 11 -2.646 -16.773 -2.628 1.00 22.34 H new ATOM 0 HB2 GLN A 11 -2.749 -14.309 -2.538 1.00 33.42 H new ATOM 0 HB3 GLN A 11 -2.073 -14.201 -4.151 1.00 33.42 H new ATOM 0 HG2 GLN A 11 -4.388 -15.926 -4.217 1.00 51.50 H new ATOM 0 HG3 GLN A 11 -4.809 -14.436 -3.396 1.00 51.50 H new ATOM 0 HE21 GLN A 11 -4.187 -15.963 -6.413 1.00 21.44 H new ATOM 0 HE22 GLN A 11 -4.303 -14.529 -7.438 1.00 21.44 H new ATOM 161 N MET A 12 -0.856 -16.805 -5.340 1.00 55.41 N ATOM 162 CA MET A 12 -0.675 -17.458 -6.631 1.00 75.02 C ATOM 163 C MET A 12 -0.076 -18.850 -6.457 1.00 2.32 C ATOM 164 O MET A 12 -0.337 -19.752 -7.251 1.00 74.33 O ATOM 165 CB MET A 12 0.224 -16.612 -7.534 1.00 4.45 C ATOM 166 CG MET A 12 -0.336 -16.407 -8.931 1.00 74.25 C ATOM 167 SD MET A 12 -0.001 -14.759 -9.580 1.00 41.34 S ATOM 168 CE MET A 12 1.120 -15.145 -10.923 1.00 51.00 C ATOM 0 H MET A 12 -0.048 -16.270 -5.021 1.00 55.41 H new ATOM 0 HA MET A 12 -1.654 -17.559 -7.099 1.00 75.02 H new ATOM 0 HB2 MET A 12 0.380 -15.639 -7.068 1.00 4.45 H new ATOM 0 HB3 MET A 12 1.201 -17.090 -7.610 1.00 4.45 H new ATOM 0 HG2 MET A 12 0.092 -17.151 -9.602 1.00 74.25 H new ATOM 0 HG3 MET A 12 -1.413 -16.575 -8.914 1.00 74.25 H new ATOM 0 HE1 MET A 12 1.418 -14.224 -11.424 1.00 51.00 H new ATOM 0 HE2 MET A 12 2.004 -15.645 -10.527 1.00 51.00 H new ATOM 0 HE3 MET A 12 0.621 -15.801 -11.636 1.00 51.00 H new ATOM 178 N ALA A 13 0.730 -19.016 -5.413 1.00 14.42 N ATOM 179 CA ALA A 13 1.365 -20.298 -5.134 1.00 14.41 C ATOM 180 C ALA A 13 0.336 -21.422 -5.093 1.00 32.50 C ATOM 181 O ALA A 13 0.585 -22.523 -5.586 1.00 12.10 O ATOM 182 CB ALA A 13 2.131 -20.233 -3.821 1.00 51.41 C ATOM 0 H ALA A 13 0.958 -18.278 -4.747 1.00 14.42 H new ATOM 0 HA ALA A 13 2.066 -20.512 -5.941 1.00 14.41 H new ATOM 0 HB1 ALA A 13 2.600 -21.197 -3.625 1.00 51.41 H new ATOM 0 HB2 ALA A 13 2.899 -19.462 -3.886 1.00 51.41 H new ATOM 0 HB3 ALA A 13 1.443 -19.993 -3.010 1.00 51.41 H new ATOM 188 N TYR A 14 -0.820 -21.140 -4.502 1.00 3.40 N ATOM 189 CA TYR A 14 -1.885 -22.129 -4.394 1.00 12.00 C ATOM 190 C TYR A 14 -2.846 -22.026 -5.575 1.00 22.32 C ATOM 191 O TYR A 14 -3.448 -23.018 -5.988 1.00 3.42 O ATOM 192 CB TYR A 14 -2.650 -21.944 -3.082 1.00 72.33 C ATOM 193 CG TYR A 14 -3.902 -21.107 -3.224 1.00 25.41 C ATOM 194 CD1 TYR A 14 -3.824 -19.733 -3.417 1.00 24.51 C ATOM 195 CD2 TYR A 14 -5.161 -21.690 -3.164 1.00 14.14 C ATOM 196 CE1 TYR A 14 -4.964 -18.965 -3.546 1.00 51.51 C ATOM 197 CE2 TYR A 14 -6.307 -20.929 -3.293 1.00 70.12 C ATOM 198 CZ TYR A 14 -6.203 -19.567 -3.484 1.00 53.00 C ATOM 199 OH TYR A 14 -7.342 -18.805 -3.612 1.00 73.41 O ATOM 0 H TYR A 14 -1.043 -20.234 -4.090 1.00 3.40 H new ATOM 0 HA TYR A 14 -1.429 -23.119 -4.405 1.00 12.00 H new ATOM 0 HB2 TYR A 14 -2.921 -22.923 -2.688 1.00 72.33 H new ATOM 0 HB3 TYR A 14 -1.992 -21.476 -2.350 1.00 72.33 H new ATOM 0 HD1 TYR A 14 -2.855 -19.258 -3.467 1.00 24.51 H new ATOM 0 HD2 TYR A 14 -5.246 -22.756 -3.014 1.00 14.14 H new ATOM 0 HE1 TYR A 14 -4.886 -17.898 -3.695 1.00 51.51 H new ATOM 0 HE2 TYR A 14 -7.279 -21.398 -3.245 1.00 70.12 H new ATOM 0 HH TYR A 14 -8.131 -19.383 -3.546 1.00 73.41 H new ATOM 209 N ARG A 15 -2.983 -20.819 -6.114 1.00 32.30 N ATOM 210 CA ARG A 15 -3.870 -20.585 -7.247 1.00 34.21 C ATOM 211 C ARG A 15 -3.513 -21.500 -8.415 1.00 54.20 C ATOM 212 O ARG A 15 -4.343 -21.766 -9.285 1.00 50.51 O ATOM 213 CB ARG A 15 -3.793 -19.123 -7.689 1.00 14.45 C ATOM 214 CG ARG A 15 -4.746 -18.777 -8.821 1.00 75.41 C ATOM 215 CD ARG A 15 -4.003 -18.215 -10.023 1.00 32.41 C ATOM 216 NE ARG A 15 -3.644 -19.258 -10.981 1.00 1.24 N ATOM 217 CZ ARG A 15 -2.943 -19.030 -12.086 1.00 24.44 C ATOM 218 NH1 ARG A 15 -2.527 -17.804 -12.370 1.00 51.04 N ATOM 219 NH2 ARG A 15 -2.655 -20.031 -12.908 1.00 72.22 N ATOM 0 H ARG A 15 -2.491 -19.988 -5.784 1.00 32.30 H new ATOM 0 HA ARG A 15 -4.889 -20.809 -6.931 1.00 34.21 H new ATOM 0 HB2 ARG A 15 -4.010 -18.482 -6.834 1.00 14.45 H new ATOM 0 HB3 ARG A 15 -2.773 -18.901 -8.003 1.00 14.45 H new ATOM 0 HG2 ARG A 15 -5.299 -19.668 -9.118 1.00 75.41 H new ATOM 0 HG3 ARG A 15 -5.478 -18.049 -8.472 1.00 75.41 H new ATOM 0 HD2 ARG A 15 -4.624 -17.468 -10.516 1.00 32.41 H new ATOM 0 HD3 ARG A 15 -3.100 -17.706 -9.686 1.00 32.41 H new ATOM 0 HE ARG A 15 -3.948 -20.213 -10.791 1.00 1.24 H new ATOM 0 HH11 ARG A 15 -2.745 -17.033 -11.739 1.00 51.04 H new ATOM 0 HH12 ARG A 15 -1.989 -17.632 -13.219 1.00 51.04 H new ATOM 0 HH21 ARG A 15 -2.972 -20.976 -12.691 1.00 72.22 H new ATOM 0 HH22 ARG A 15 -2.117 -19.855 -13.756 1.00 72.22 H new ATOM 233 N PHE A 16 -2.274 -21.978 -8.428 1.00 24.01 N ATOM 234 CA PHE A 16 -1.806 -22.862 -9.490 1.00 10.44 C ATOM 235 C PHE A 16 -2.770 -24.027 -9.692 1.00 13.24 C ATOM 236 O PHE A 16 -2.930 -24.872 -8.812 1.00 61.31 O ATOM 237 CB PHE A 16 -0.409 -23.392 -9.162 1.00 63.12 C ATOM 238 CG PHE A 16 0.630 -22.314 -9.048 1.00 3.43 C ATOM 239 CD1 PHE A 16 0.448 -21.089 -9.670 1.00 65.25 C ATOM 240 CD2 PHE A 16 1.789 -22.524 -8.317 1.00 15.21 C ATOM 241 CE1 PHE A 16 1.403 -20.095 -9.567 1.00 65.53 C ATOM 242 CE2 PHE A 16 2.747 -21.533 -8.210 1.00 31.52 C ATOM 243 CZ PHE A 16 2.553 -20.317 -8.835 1.00 64.41 C ATOM 0 H PHE A 16 -1.575 -21.768 -7.715 1.00 24.01 H new ATOM 0 HA PHE A 16 -1.761 -22.286 -10.415 1.00 10.44 H new ATOM 0 HB2 PHE A 16 -0.450 -23.946 -8.224 1.00 63.12 H new ATOM 0 HB3 PHE A 16 -0.106 -24.097 -9.936 1.00 63.12 H new ATOM 0 HD1 PHE A 16 -0.450 -20.909 -10.242 1.00 65.25 H new ATOM 0 HD2 PHE A 16 1.945 -23.473 -7.825 1.00 15.21 H new ATOM 0 HE1 PHE A 16 1.250 -19.146 -10.059 1.00 65.53 H new ATOM 0 HE2 PHE A 16 3.646 -21.710 -7.638 1.00 31.52 H new ATOM 0 HZ PHE A 16 3.299 -19.541 -8.752 1.00 64.41 H new