USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 105 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 60 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 65 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0529) USER MOD Single : A 66 GLN : amide:sc= 0.588 K(o=0.59,f=-0.84) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 68 ASN : amide:sc= 1.18 K(o=1.2,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.330 13.098 7.831 1.00 44.44 N ATOM 84 CA PHE A 58 -16.128 14.167 7.280 1.00 70.24 C ATOM 85 C PHE A 58 -15.252 15.241 6.623 1.00 54.21 C ATOM 86 O PHE A 58 -15.502 15.655 5.490 1.00 61.25 O ATOM 87 CB PHE A 58 -16.968 14.742 8.422 1.00 31.24 C ATOM 88 CG PHE A 58 -17.894 15.857 8.071 1.00 11.54 C ATOM 89 CD1 PHE A 58 -18.974 15.645 7.239 1.00 73.52 C ATOM 90 CD2 PHE A 58 -17.707 17.108 8.623 1.00 25.04 C ATOM 91 CE1 PHE A 58 -19.853 16.669 6.960 1.00 75.41 C ATOM 92 CE2 PHE A 58 -18.578 18.140 8.345 1.00 74.21 C ATOM 93 CZ PHE A 58 -19.655 17.920 7.512 1.00 23.33 C ATOM 0 HA PHE A 58 -16.777 13.788 6.490 1.00 70.24 H new ATOM 0 HB2 PHE A 58 -17.557 13.933 8.853 1.00 31.24 H new ATOM 0 HB3 PHE A 58 -16.291 15.093 9.200 1.00 31.24 H new ATOM 0 HD1 PHE A 58 -19.132 14.669 6.803 1.00 73.52 H new ATOM 0 HD2 PHE A 58 -16.868 17.281 9.281 1.00 25.04 H new ATOM 0 HE1 PHE A 58 -20.697 16.494 6.310 1.00 75.41 H new ATOM 0 HE2 PHE A 58 -18.418 19.116 8.778 1.00 74.21 H new ATOM 0 HZ PHE A 58 -20.342 18.724 7.292 1.00 23.33 H new ATOM 103 N ALA A 59 -14.194 15.629 7.305 1.00 44.14 N ATOM 104 CA ALA A 59 -13.319 16.698 6.834 1.00 4.20 C ATOM 105 C ALA A 59 -12.380 16.264 5.716 1.00 2.32 C ATOM 106 O ALA A 59 -11.619 17.088 5.188 1.00 3.21 O ATOM 107 CB ALA A 59 -12.528 17.287 7.973 1.00 65.35 C ATOM 0 H ALA A 59 -13.912 15.220 8.196 1.00 44.14 H new ATOM 0 HA ALA A 59 -13.977 17.459 6.415 1.00 4.20 H new ATOM 0 HB1 ALA A 59 -11.884 18.081 7.596 1.00 65.35 H new ATOM 0 HB2 ALA A 59 -13.211 17.696 8.717 1.00 65.35 H new ATOM 0 HB3 ALA A 59 -11.916 16.510 8.431 1.00 65.35 H new ATOM 113 N ASN A 60 -12.398 14.989 5.357 1.00 71.51 N ATOM 114 CA ASN A 60 -11.577 14.536 4.232 1.00 62.10 C ATOM 115 C ASN A 60 -12.245 14.942 2.954 1.00 24.45 C ATOM 116 O ASN A 60 -11.594 15.233 1.945 1.00 51.33 O ATOM 117 CB ASN A 60 -11.353 13.019 4.212 1.00 23.41 C ATOM 118 CG ASN A 60 -10.549 12.491 5.326 1.00 33.34 C ATOM 119 OD1 ASN A 60 -9.667 13.142 5.891 1.00 4.30 O ATOM 120 ND2 ASN A 60 -10.856 11.304 5.642 1.00 20.21 N ATOM 0 H ASN A 60 -12.954 14.263 5.810 1.00 71.51 H new ATOM 0 HA ASN A 60 -10.598 15.001 4.343 1.00 62.10 H new ATOM 0 HB2 ASN A 60 -12.324 12.524 4.219 1.00 23.41 H new ATOM 0 HB3 ASN A 60 -10.866 12.752 3.274 1.00 23.41 H new ATOM 0 HD21 ASN A 60 -10.363 10.835 6.402 1.00 20.21 H new ATOM 0 HD22 ASN A 60 -11.596 10.817 5.137 1.00 20.21 H new ATOM 127 N LEU A 61 -13.543 15.014 3.014 1.00 63.34 N ATOM 128 CA LEU A 61 -14.341 15.385 1.886 1.00 50.32 C ATOM 129 C LEU A 61 -14.283 16.891 1.731 1.00 12.32 C ATOM 130 O LEU A 61 -14.077 17.611 2.715 1.00 43.11 O ATOM 131 CB LEU A 61 -15.787 14.957 2.117 1.00 43.44 C ATOM 132 CG LEU A 61 -16.015 13.483 2.459 1.00 1.41 C ATOM 133 CD1 LEU A 61 -17.473 13.251 2.797 1.00 2.45 C ATOM 134 CD2 LEU A 61 -15.587 12.586 1.306 1.00 44.52 C ATOM 0 H LEU A 61 -14.081 14.814 3.857 1.00 63.34 H new ATOM 0 HA LEU A 61 -13.963 14.898 0.987 1.00 50.32 H new ATOM 0 HB2 LEU A 61 -16.197 15.562 2.925 1.00 43.44 H new ATOM 0 HB3 LEU A 61 -16.360 15.192 1.220 1.00 43.44 H new ATOM 0 HG LEU A 61 -15.405 13.230 3.327 1.00 1.41 H new ATOM 0 HD11 LEU A 61 -17.627 12.200 3.039 1.00 2.45 H new ATOM 0 HD12 LEU A 61 -17.750 13.865 3.654 1.00 2.45 H new ATOM 0 HD13 LEU A 61 -18.092 13.521 1.942 1.00 2.45 H new ATOM 0 HD21 LEU A 61 -15.759 11.543 1.573 1.00 44.52 H new ATOM 0 HD22 LEU A 61 -16.168 12.833 0.418 1.00 44.52 H new ATOM 0 HD23 LEU A 61 -14.527 12.738 1.101 1.00 44.52 H new ATOM 146 N PRO A 62 -14.438 17.389 0.506 1.00 12.41 N ATOM 147 CA PRO A 62 -14.460 18.804 0.247 1.00 13.24 C ATOM 148 C PRO A 62 -15.684 19.438 0.881 1.00 75.31 C ATOM 149 O PRO A 62 -16.687 18.750 1.159 1.00 4.13 O ATOM 150 CB PRO A 62 -14.507 18.900 -1.277 1.00 70.03 C ATOM 151 CG PRO A 62 -14.995 17.586 -1.737 1.00 41.24 C ATOM 152 CD PRO A 62 -14.607 16.599 -0.697 1.00 72.11 C ATOM 0 HA PRO A 62 -13.601 19.329 0.665 1.00 13.24 H new ATOM 0 HB2 PRO A 62 -15.172 19.701 -1.600 1.00 70.03 H new ATOM 0 HB3 PRO A 62 -13.521 19.119 -1.688 1.00 70.03 H new ATOM 0 HG2 PRO A 62 -16.076 17.601 -1.873 1.00 41.24 H new ATOM 0 HG3 PRO A 62 -14.556 17.326 -2.700 1.00 41.24 H new ATOM 0 HD2 PRO A 62 -15.375 15.837 -0.567 1.00 72.11 H new ATOM 0 HD3 PRO A 62 -13.686 16.081 -0.965 1.00 72.11 H new ATOM 160 N LEU A 63 -15.625 20.728 1.071 1.00 74.40 N ATOM 161 CA LEU A 63 -16.661 21.462 1.787 1.00 13.24 C ATOM 162 C LEU A 63 -18.020 21.340 1.133 1.00 71.35 C ATOM 163 O LEU A 63 -19.021 21.199 1.825 1.00 24.05 O ATOM 164 CB LEU A 63 -16.292 22.942 2.029 1.00 22.14 C ATOM 165 CG LEU A 63 -15.214 23.249 3.093 1.00 2.03 C ATOM 166 CD1 LEU A 63 -15.583 22.651 4.434 1.00 54.41 C ATOM 167 CD2 LEU A 63 -13.846 22.785 2.664 1.00 24.21 C ATOM 0 H LEU A 63 -14.859 21.312 0.737 1.00 74.40 H new ATOM 0 HA LEU A 63 -16.727 20.985 2.765 1.00 13.24 H new ATOM 0 HB2 LEU A 63 -15.957 23.363 1.081 1.00 22.14 H new ATOM 0 HB3 LEU A 63 -17.202 23.473 2.310 1.00 22.14 H new ATOM 0 HG LEU A 63 -15.174 24.333 3.198 1.00 2.03 H new ATOM 0 HD11 LEU A 63 -14.806 22.883 5.162 1.00 54.41 H new ATOM 0 HD12 LEU A 63 -16.532 23.069 4.770 1.00 54.41 H new ATOM 0 HD13 LEU A 63 -15.677 21.569 4.337 1.00 54.41 H new ATOM 0 HD21 LEU A 63 -13.121 23.022 3.443 1.00 24.21 H new ATOM 0 HD22 LEU A 63 -13.862 21.708 2.499 1.00 24.21 H new ATOM 0 HD23 LEU A 63 -13.564 23.290 1.740 1.00 24.21 H new ATOM 179 N TRP A 64 -18.058 21.362 -0.187 1.00 22.22 N ATOM 180 CA TRP A 64 -19.310 21.200 -0.912 1.00 51.25 C ATOM 181 C TRP A 64 -19.958 19.833 -0.644 1.00 30.02 C ATOM 182 O TRP A 64 -21.174 19.728 -0.566 1.00 61.42 O ATOM 183 CB TRP A 64 -19.146 21.483 -2.418 1.00 15.40 C ATOM 184 CG TRP A 64 -18.147 20.613 -3.116 1.00 24.11 C ATOM 185 CD1 TRP A 64 -16.827 20.876 -3.316 1.00 43.23 C ATOM 186 CD2 TRP A 64 -18.401 19.350 -3.722 1.00 72.53 C ATOM 187 NE1 TRP A 64 -16.245 19.844 -3.992 1.00 71.21 N ATOM 188 CE2 TRP A 64 -17.192 18.896 -4.261 1.00 13.33 C ATOM 189 CE3 TRP A 64 -19.540 18.561 -3.852 1.00 63.13 C ATOM 190 CZ2 TRP A 64 -17.084 17.687 -4.924 1.00 11.22 C ATOM 191 CZ3 TRP A 64 -19.441 17.361 -4.513 1.00 13.30 C ATOM 192 CH2 TRP A 64 -18.218 16.930 -5.045 1.00 61.12 C ATOM 0 H TRP A 64 -17.238 21.490 -0.780 1.00 22.22 H new ATOM 0 HA TRP A 64 -19.999 21.952 -0.527 1.00 51.25 H new ATOM 0 HB2 TRP A 64 -20.114 21.362 -2.904 1.00 15.40 H new ATOM 0 HB3 TRP A 64 -18.853 22.525 -2.548 1.00 15.40 H new ATOM 0 HD1 TRP A 64 -16.316 21.769 -2.988 1.00 43.23 H new ATOM 0 HE1 TRP A 64 -15.261 19.789 -4.255 1.00 71.21 H new ATOM 0 HE3 TRP A 64 -20.484 18.886 -3.441 1.00 63.13 H new ATOM 0 HZ2 TRP A 64 -16.141 17.353 -5.331 1.00 11.22 H new ATOM 0 HZ3 TRP A 64 -20.318 16.741 -4.624 1.00 13.30 H new ATOM 0 HH2 TRP A 64 -18.169 15.982 -5.560 1.00 61.12 H new ATOM 203 N LYS A 65 -19.144 18.797 -0.461 1.00 20.55 N ATOM 204 CA LYS A 65 -19.672 17.482 -0.124 1.00 62.15 C ATOM 205 C LYS A 65 -20.270 17.515 1.244 1.00 2.51 C ATOM 206 O LYS A 65 -21.364 17.023 1.460 1.00 32.15 O ATOM 207 CB LYS A 65 -18.621 16.391 -0.187 1.00 30.22 C ATOM 208 CG LYS A 65 -18.274 15.966 -1.582 1.00 64.51 C ATOM 209 CD LYS A 65 -17.426 14.729 -1.561 1.00 63.53 C ATOM 210 CE LYS A 65 -17.134 14.217 -2.966 1.00 14.52 C ATOM 211 NZ LYS A 65 -18.331 13.637 -3.608 1.00 15.44 N1+ ATOM 0 H LYS A 65 -18.128 18.842 -0.540 1.00 20.55 H new ATOM 0 HA LYS A 65 -20.431 17.244 -0.869 1.00 62.15 H new ATOM 0 HB2 LYS A 65 -17.717 16.741 0.312 1.00 30.22 H new ATOM 0 HB3 LYS A 65 -18.977 15.524 0.369 1.00 30.22 H new ATOM 0 HG2 LYS A 65 -19.186 15.779 -2.148 1.00 64.51 H new ATOM 0 HG3 LYS A 65 -17.742 16.770 -2.091 1.00 64.51 H new ATOM 0 HD2 LYS A 65 -16.487 14.941 -1.049 1.00 63.53 H new ATOM 0 HD3 LYS A 65 -17.932 13.951 -0.989 1.00 63.53 H new ATOM 0 HE2 LYS A 65 -16.756 15.036 -3.578 1.00 14.52 H new ATOM 0 HE3 LYS A 65 -16.347 13.464 -2.920 1.00 14.52 H new ATOM 0 HZ1 LYS A 65 -18.059 13.181 -4.502 1.00 15.44 H new ATOM 0 HZ2 LYS A 65 -18.757 12.930 -2.975 1.00 15.44 H new ATOM 0 HZ3 LYS A 65 -19.022 14.391 -3.800 1.00 15.44 H new ATOM 225 N GLN A 66 -19.566 18.174 2.137 1.00 31.13 N ATOM 226 CA GLN A 66 -19.981 18.323 3.524 1.00 62.41 C ATOM 227 C GLN A 66 -21.299 19.096 3.614 1.00 62.34 C ATOM 228 O GLN A 66 -22.151 18.807 4.443 1.00 3.44 O ATOM 229 CB GLN A 66 -18.897 19.049 4.316 1.00 61.15 C ATOM 230 CG GLN A 66 -17.572 18.301 4.386 1.00 53.54 C ATOM 231 CD GLN A 66 -16.531 19.056 5.181 1.00 45.03 C ATOM 232 OE1 GLN A 66 -16.851 19.807 6.094 1.00 11.21 O ATOM 233 NE2 GLN A 66 -15.291 18.869 4.849 1.00 30.15 N ATOM 0 H GLN A 66 -18.678 18.629 1.923 1.00 31.13 H new ATOM 0 HA GLN A 66 -20.133 17.330 3.948 1.00 62.41 H new ATOM 0 HB2 GLN A 66 -18.727 20.027 3.866 1.00 61.15 H new ATOM 0 HB3 GLN A 66 -19.258 19.223 5.330 1.00 61.15 H new ATOM 0 HG2 GLN A 66 -17.733 17.322 4.838 1.00 53.54 H new ATOM 0 HG3 GLN A 66 -17.200 18.128 3.376 1.00 53.54 H new ATOM 0 HE21 GLN A 66 -15.058 18.237 4.083 1.00 30.15 H new ATOM 0 HE22 GLN A 66 -14.549 19.354 5.354 1.00 30.15 H new ATOM 242 N GLN A 67 -21.469 20.038 2.707 1.00 41.14 N ATOM 243 CA GLN A 67 -22.652 20.885 2.647 1.00 23.52 C ATOM 244 C GLN A 67 -23.854 20.179 2.040 1.00 64.22 C ATOM 245 O GLN A 67 -24.957 20.720 2.037 1.00 2.24 O ATOM 246 CB GLN A 67 -22.336 22.161 1.897 1.00 12.20 C ATOM 247 CG GLN A 67 -21.403 23.061 2.661 1.00 12.44 C ATOM 248 CD GLN A 67 -20.848 24.188 1.836 1.00 45.31 C ATOM 249 OE1 GLN A 67 -21.489 24.681 0.900 1.00 34.03 O ATOM 250 NE2 GLN A 67 -19.658 24.605 2.170 1.00 12.52 N ATOM 0 H GLN A 67 -20.783 20.242 1.980 1.00 41.14 H new ATOM 0 HA GLN A 67 -22.929 21.129 3.673 1.00 23.52 H new ATOM 0 HB2 GLN A 67 -21.889 21.912 0.935 1.00 12.20 H new ATOM 0 HB3 GLN A 67 -23.263 22.696 1.689 1.00 12.20 H new ATOM 0 HG2 GLN A 67 -21.932 23.476 3.519 1.00 12.44 H new ATOM 0 HG3 GLN A 67 -20.577 22.467 3.053 1.00 12.44 H new ATOM 0 HE21 GLN A 67 -19.165 24.169 2.949 1.00 12.52 H new ATOM 0 HE22 GLN A 67 -19.220 25.367 1.652 1.00 12.52 H new ATOM 259 N ASN A 68 -23.642 19.002 1.508 1.00 53.44 N ATOM 260 CA ASN A 68 -24.743 18.196 0.991 1.00 42.34 C ATOM 261 C ASN A 68 -25.037 17.069 1.940 1.00 63.14 C ATOM 262 O ASN A 68 -25.981 16.303 1.754 1.00 32.13 O ATOM 263 CB ASN A 68 -24.472 17.635 -0.425 1.00 13.14 C ATOM 264 CG ASN A 68 -24.586 18.657 -1.554 1.00 33.10 C ATOM 265 OD1 ASN A 68 -25.668 18.864 -2.123 1.00 73.11 O ATOM 266 ND2 ASN A 68 -23.497 19.286 -1.908 1.00 64.54 N ATOM 0 H ASN A 68 -22.722 18.572 1.417 1.00 53.44 H new ATOM 0 HA ASN A 68 -25.607 18.856 0.908 1.00 42.34 H new ATOM 0 HB2 ASN A 68 -23.471 17.204 -0.444 1.00 13.14 H new ATOM 0 HB3 ASN A 68 -25.172 16.822 -0.618 1.00 13.14 H new ATOM 0 HD21 ASN A 68 -23.525 19.965 -2.668 1.00 64.54 H new ATOM 0 HD22 ASN A 68 -22.619 19.098 -1.424 1.00 64.54 H new ATOM 273 N LEU A 69 -24.242 16.968 2.959 1.00 5.42 N ATOM 274 CA LEU A 69 -24.382 15.910 3.924 1.00 50.13 C ATOM 275 C LEU A 69 -25.220 16.374 5.082 1.00 11.02 C ATOM 276 O LEU A 69 -24.725 17.058 5.993 1.00 51.34 O ATOM 277 CB LEU A 69 -23.019 15.402 4.418 1.00 21.03 C ATOM 278 CG LEU A 69 -22.100 14.767 3.369 1.00 11.13 C ATOM 279 CD1 LEU A 69 -20.787 14.357 4.001 1.00 5.24 C ATOM 280 CD2 LEU A 69 -22.770 13.567 2.709 1.00 45.31 C ATOM 0 H LEU A 69 -23.476 17.614 3.150 1.00 5.42 H new ATOM 0 HA LEU A 69 -24.881 15.076 3.431 1.00 50.13 H new ATOM 0 HB2 LEU A 69 -22.489 16.238 4.873 1.00 21.03 H new ATOM 0 HB3 LEU A 69 -23.194 14.669 5.205 1.00 21.03 H new ATOM 0 HG LEU A 69 -21.902 15.510 2.596 1.00 11.13 H new ATOM 0 HD11 LEU A 69 -20.144 13.907 3.245 1.00 5.24 H new ATOM 0 HD12 LEU A 69 -20.295 15.235 4.420 1.00 5.24 H new ATOM 0 HD13 LEU A 69 -20.975 13.633 4.794 1.00 5.24 H new ATOM 0 HD21 LEU A 69 -22.096 13.135 1.969 1.00 45.31 H new ATOM 0 HD22 LEU A 69 -23.004 12.819 3.466 1.00 45.31 H new ATOM 0 HD23 LEU A 69 -23.689 13.888 2.219 1.00 45.31 H new