USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 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=-0.00933 X(o=-0.0093,f=-0.15) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.931 K(o=0.93,f=-0.85) USER MOD Single : A 67 GLN : amide:sc= -0.0458 X(o=-0.046,f=-0.27) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.189 12.870 7.374 1.00 74.13 N ATOM 84 CA PHE A 58 -16.082 13.906 6.906 1.00 2.04 C ATOM 85 C PHE A 58 -15.280 15.150 6.519 1.00 44.12 C ATOM 86 O PHE A 58 -15.518 15.753 5.479 1.00 13.50 O ATOM 87 CB PHE A 58 -17.113 14.216 8.001 1.00 42.22 C ATOM 88 CG PHE A 58 -18.129 15.258 7.647 1.00 12.11 C ATOM 89 CD1 PHE A 58 -19.221 14.950 6.846 1.00 32.12 C ATOM 90 CD2 PHE A 58 -17.995 16.546 8.127 1.00 15.14 C ATOM 91 CE1 PHE A 58 -20.160 15.910 6.544 1.00 2.52 C ATOM 92 CE2 PHE A 58 -18.928 17.511 7.826 1.00 11.42 C ATOM 93 CZ PHE A 58 -20.010 17.193 7.028 1.00 0.22 C ATOM 0 HA PHE A 58 -16.615 13.568 6.018 1.00 2.04 H new ATOM 0 HB2 PHE A 58 -17.636 13.294 8.256 1.00 42.22 H new ATOM 0 HB3 PHE A 58 -16.582 14.539 8.896 1.00 42.22 H new ATOM 0 HD1 PHE A 58 -19.334 13.949 6.457 1.00 32.12 H new ATOM 0 HD2 PHE A 58 -17.147 16.799 8.746 1.00 15.14 H new ATOM 0 HE1 PHE A 58 -21.012 15.659 5.930 1.00 2.52 H new ATOM 0 HE2 PHE A 58 -18.815 18.513 8.212 1.00 11.42 H new ATOM 0 HZ PHE A 58 -20.740 17.950 6.783 1.00 0.22 H new ATOM 103 N ALA A 59 -14.290 15.493 7.341 1.00 62.05 N ATOM 104 CA ALA A 59 -13.415 16.646 7.072 1.00 14.53 C ATOM 105 C ALA A 59 -12.501 16.367 5.879 1.00 50.14 C ATOM 106 O ALA A 59 -11.901 17.272 5.305 1.00 54.22 O ATOM 107 CB ALA A 59 -12.590 16.987 8.304 1.00 14.31 C ATOM 0 H ALA A 59 -14.069 14.992 8.201 1.00 62.05 H new ATOM 0 HA ALA A 59 -14.045 17.501 6.827 1.00 14.53 H new ATOM 0 HB1 ALA A 59 -11.949 17.842 8.087 1.00 14.31 H new ATOM 0 HB2 ALA A 59 -13.256 17.233 9.131 1.00 14.31 H new ATOM 0 HB3 ALA A 59 -11.973 16.131 8.577 1.00 14.31 H new ATOM 113 N ASN A 60 -12.415 15.108 5.520 1.00 34.13 N ATOM 114 CA ASN A 60 -11.631 14.656 4.378 1.00 54.34 C ATOM 115 C ASN A 60 -12.277 15.120 3.087 1.00 31.41 C ATOM 116 O ASN A 60 -11.598 15.489 2.120 1.00 32.03 O ATOM 117 CB ASN A 60 -11.540 13.123 4.397 1.00 42.45 C ATOM 118 CG ASN A 60 -10.946 12.519 3.182 1.00 43.23 C ATOM 119 OD1 ASN A 60 -11.623 12.261 2.178 1.00 51.11 O ATOM 120 ND2 ASN A 60 -9.728 12.208 3.301 1.00 3.52 N ATOM 0 H ASN A 60 -12.891 14.353 6.014 1.00 34.13 H new ATOM 0 HA ASN A 60 -10.628 15.079 4.439 1.00 54.34 H new ATOM 0 HB2 ASN A 60 -10.950 12.819 5.262 1.00 42.45 H new ATOM 0 HB3 ASN A 60 -12.542 12.716 4.535 1.00 42.45 H new ATOM 0 HD21 ASN A 60 -9.251 11.717 2.545 1.00 3.52 H new ATOM 0 HD22 ASN A 60 -9.221 12.447 4.153 1.00 3.52 H new ATOM 127 N LEU A 61 -13.576 15.145 3.102 1.00 2.35 N ATOM 128 CA LEU A 61 -14.370 15.498 1.961 1.00 11.31 C ATOM 129 C LEU A 61 -14.281 16.983 1.738 1.00 35.31 C ATOM 130 O LEU A 61 -14.063 17.754 2.698 1.00 74.10 O ATOM 131 CB LEU A 61 -15.827 15.133 2.226 1.00 64.40 C ATOM 132 CG LEU A 61 -16.104 13.706 2.697 1.00 21.03 C ATOM 133 CD1 LEU A 61 -17.566 13.546 3.046 1.00 23.20 C ATOM 134 CD2 LEU A 61 -15.705 12.701 1.636 1.00 53.43 C ATOM 0 H LEU A 61 -14.128 14.915 3.928 1.00 2.35 H new ATOM 0 HA LEU A 61 -14.004 14.963 1.085 1.00 11.31 H new ATOM 0 HB2 LEU A 61 -16.219 15.820 2.976 1.00 64.40 H new ATOM 0 HB3 LEU A 61 -16.392 15.304 1.310 1.00 64.40 H new ATOM 0 HG LEU A 61 -15.505 13.517 3.588 1.00 21.03 H new ATOM 0 HD11 LEU A 61 -17.751 12.525 3.380 1.00 23.20 H new ATOM 0 HD12 LEU A 61 -17.828 14.242 3.843 1.00 23.20 H new ATOM 0 HD13 LEU A 61 -18.175 13.756 2.167 1.00 23.20 H new ATOM 0 HD21 LEU A 61 -15.912 11.692 1.994 1.00 53.43 H new ATOM 0 HD22 LEU A 61 -16.275 12.887 0.726 1.00 53.43 H new ATOM 0 HD23 LEU A 61 -14.640 12.800 1.423 1.00 53.43 H new ATOM 146 N PRO A 62 -14.428 17.419 0.488 1.00 24.04 N ATOM 147 CA PRO A 62 -14.448 18.811 0.169 1.00 53.31 C ATOM 148 C PRO A 62 -15.670 19.463 0.795 1.00 74.02 C ATOM 149 O PRO A 62 -16.653 18.779 1.131 1.00 51.40 O ATOM 150 CB PRO A 62 -14.502 18.854 -1.358 1.00 24.43 C ATOM 151 CG PRO A 62 -14.940 17.508 -1.782 1.00 33.44 C ATOM 152 CD PRO A 62 -14.584 16.568 -0.685 1.00 73.40 C ATOM 0 HA PRO A 62 -13.583 19.354 0.550 1.00 53.31 H new ATOM 0 HB2 PRO A 62 -15.198 19.619 -1.704 1.00 24.43 H new ATOM 0 HB3 PRO A 62 -13.526 19.098 -1.777 1.00 24.43 H new ATOM 0 HG2 PRO A 62 -16.014 17.493 -1.969 1.00 33.44 H new ATOM 0 HG3 PRO A 62 -14.450 17.218 -2.712 1.00 33.44 H new ATOM 0 HD2 PRO A 62 -15.364 15.822 -0.533 1.00 73.40 H new ATOM 0 HD3 PRO A 62 -13.664 16.027 -0.908 1.00 73.40 H new ATOM 160 N LEU A 63 -15.633 20.750 0.905 1.00 41.42 N ATOM 161 CA LEU A 63 -16.636 21.503 1.623 1.00 25.42 C ATOM 162 C LEU A 63 -17.997 21.360 0.987 1.00 14.54 C ATOM 163 O LEU A 63 -18.984 21.226 1.683 1.00 63.32 O ATOM 164 CB LEU A 63 -16.249 22.989 1.789 1.00 70.14 C ATOM 165 CG LEU A 63 -15.014 23.312 2.670 1.00 14.20 C ATOM 166 CD1 LEU A 63 -15.127 22.677 4.041 1.00 34.41 C ATOM 167 CD2 LEU A 63 -13.711 22.918 2.002 1.00 2.20 C ATOM 0 H LEU A 63 -14.898 21.327 0.496 1.00 41.42 H new ATOM 0 HA LEU A 63 -16.689 21.075 2.624 1.00 25.42 H new ATOM 0 HB2 LEU A 63 -16.072 23.404 0.797 1.00 70.14 H new ATOM 0 HB3 LEU A 63 -17.107 23.516 2.206 1.00 70.14 H new ATOM 0 HG LEU A 63 -15.000 24.395 2.797 1.00 14.20 H new ATOM 0 HD11 LEU A 63 -14.244 22.925 4.631 1.00 34.41 H new ATOM 0 HD12 LEU A 63 -16.017 23.054 4.544 1.00 34.41 H new ATOM 0 HD13 LEU A 63 -15.201 21.595 3.936 1.00 34.41 H new ATOM 0 HD21 LEU A 63 -12.877 23.164 2.658 1.00 2.20 H new ATOM 0 HD22 LEU A 63 -13.713 21.846 1.804 1.00 2.20 H new ATOM 0 HD23 LEU A 63 -13.606 23.460 1.062 1.00 2.20 H new ATOM 179 N TRP A 64 -18.040 21.319 -0.325 1.00 61.35 N ATOM 180 CA TRP A 64 -19.302 21.136 -1.035 1.00 75.42 C ATOM 181 C TRP A 64 -19.916 19.768 -0.749 1.00 53.32 C ATOM 182 O TRP A 64 -21.115 19.635 -0.776 1.00 63.34 O ATOM 183 CB TRP A 64 -19.160 21.400 -2.541 1.00 62.21 C ATOM 184 CG TRP A 64 -18.155 20.536 -3.235 1.00 1.41 C ATOM 185 CD1 TRP A 64 -16.843 20.817 -3.448 1.00 20.21 C ATOM 186 CD2 TRP A 64 -18.388 19.251 -3.820 1.00 22.01 C ATOM 187 NE1 TRP A 64 -16.245 19.787 -4.112 1.00 31.32 N ATOM 188 CE2 TRP A 64 -17.170 18.815 -4.361 1.00 1.24 C ATOM 189 CE3 TRP A 64 -19.509 18.433 -3.935 1.00 14.40 C ATOM 190 CZ2 TRP A 64 -17.035 17.594 -5.003 1.00 74.44 C ATOM 191 CZ3 TRP A 64 -19.381 17.218 -4.578 1.00 15.05 C ATOM 192 CH2 TRP A 64 -18.150 16.810 -5.107 1.00 74.43 C ATOM 0 H TRP A 64 -17.222 21.409 -0.928 1.00 61.35 H new ATOM 0 HA TRP A 64 -19.995 21.884 -0.651 1.00 75.42 H new ATOM 0 HB2 TRP A 64 -20.131 21.256 -3.014 1.00 62.21 H new ATOM 0 HB3 TRP A 64 -18.885 22.444 -2.689 1.00 62.21 H new ATOM 0 HD1 TRP A 64 -16.346 21.724 -3.137 1.00 20.21 H new ATOM 0 HE1 TRP A 64 -15.262 19.749 -4.380 1.00 31.32 H new ATOM 0 HE3 TRP A 64 -20.460 18.743 -3.529 1.00 14.40 H new ATOM 0 HZ2 TRP A 64 -16.085 17.274 -5.406 1.00 74.44 H new ATOM 0 HZ3 TRP A 64 -20.242 16.573 -4.674 1.00 15.05 H new ATOM 0 HH2 TRP A 64 -18.080 15.856 -5.608 1.00 74.43 H new ATOM 203 N LYS A 65 -19.089 18.766 -0.438 1.00 31.12 N ATOM 204 CA LYS A 65 -19.608 17.456 -0.060 1.00 74.41 C ATOM 205 C LYS A 65 -20.162 17.513 1.334 1.00 63.32 C ATOM 206 O LYS A 65 -21.189 16.926 1.637 1.00 20.40 O ATOM 207 CB LYS A 65 -18.563 16.358 -0.144 1.00 35.11 C ATOM 208 CG LYS A 65 -18.194 15.963 -1.547 1.00 73.40 C ATOM 209 CD LYS A 65 -17.457 14.652 -1.544 1.00 25.22 C ATOM 210 CE LYS A 65 -17.183 14.153 -2.954 1.00 32.04 C ATOM 211 NZ LYS A 65 -16.628 12.784 -2.965 1.00 11.45 N1+ ATOM 0 H LYS A 65 -18.072 18.838 -0.441 1.00 31.12 H new ATOM 0 HA LYS A 65 -20.393 17.209 -0.774 1.00 74.41 H new ATOM 0 HB2 LYS A 65 -17.664 16.687 0.377 1.00 35.11 H new ATOM 0 HB3 LYS A 65 -18.933 15.479 0.383 1.00 35.11 H new ATOM 0 HG2 LYS A 65 -19.093 15.881 -2.157 1.00 73.40 H new ATOM 0 HG3 LYS A 65 -17.572 16.736 -1.998 1.00 73.40 H new ATOM 0 HD2 LYS A 65 -16.514 14.767 -1.010 1.00 25.22 H new ATOM 0 HD3 LYS A 65 -18.041 13.908 -1.003 1.00 25.22 H new ATOM 0 HE2 LYS A 65 -18.108 14.173 -3.530 1.00 32.04 H new ATOM 0 HE3 LYS A 65 -16.485 14.830 -3.448 1.00 32.04 H new ATOM 0 HZ1 LYS A 65 -16.457 12.486 -3.947 1.00 11.45 H new ATOM 0 HZ2 LYS A 65 -15.732 12.769 -2.438 1.00 11.45 H new ATOM 0 HZ3 LYS A 65 -17.304 12.132 -2.518 1.00 11.45 H new ATOM 225 N GLN A 66 -19.505 18.282 2.162 1.00 5.50 N ATOM 226 CA GLN A 66 -19.915 18.460 3.554 1.00 62.03 C ATOM 227 C GLN A 66 -21.222 19.237 3.618 1.00 34.20 C ATOM 228 O GLN A 66 -22.052 19.044 4.508 1.00 24.12 O ATOM 229 CB GLN A 66 -18.844 19.210 4.329 1.00 40.20 C ATOM 230 CG GLN A 66 -17.514 18.494 4.406 1.00 14.14 C ATOM 231 CD GLN A 66 -16.500 19.281 5.189 1.00 1.23 C ATOM 232 OE1 GLN A 66 -16.846 20.034 6.109 1.00 1.02 O ATOM 233 NE2 GLN A 66 -15.258 19.130 4.855 1.00 53.15 N ATOM 0 H GLN A 66 -18.670 18.807 1.903 1.00 5.50 H new ATOM 0 HA GLN A 66 -20.056 17.476 4.000 1.00 62.03 H new ATOM 0 HB2 GLN A 66 -18.692 20.185 3.865 1.00 40.20 H new ATOM 0 HB3 GLN A 66 -19.205 19.391 5.341 1.00 40.20 H new ATOM 0 HG2 GLN A 66 -17.653 17.518 4.870 1.00 14.14 H new ATOM 0 HG3 GLN A 66 -17.138 18.317 3.398 1.00 14.14 H new ATOM 0 HE21 GLN A 66 -15.008 18.501 4.092 1.00 53.15 H new ATOM 0 HE22 GLN A 66 -14.530 19.640 5.355 1.00 53.15 H new ATOM 242 N GLN A 67 -21.394 20.118 2.664 1.00 1.30 N ATOM 243 CA GLN A 67 -22.592 20.921 2.540 1.00 54.41 C ATOM 244 C GLN A 67 -23.636 20.181 1.713 1.00 44.30 C ATOM 245 O GLN A 67 -24.775 20.614 1.596 1.00 51.02 O ATOM 246 CB GLN A 67 -22.235 22.255 1.879 1.00 4.15 C ATOM 247 CG GLN A 67 -21.220 23.065 2.671 1.00 2.32 C ATOM 248 CD GLN A 67 -20.747 24.309 1.962 1.00 10.13 C ATOM 249 OE1 GLN A 67 -21.470 24.911 1.176 1.00 43.14 O ATOM 250 NE2 GLN A 67 -19.538 24.715 2.244 1.00 23.12 N ATOM 0 H GLN A 67 -20.699 20.302 1.941 1.00 1.30 H new ATOM 0 HA GLN A 67 -23.010 21.109 3.529 1.00 54.41 H new ATOM 0 HB2 GLN A 67 -21.839 22.064 0.882 1.00 4.15 H new ATOM 0 HB3 GLN A 67 -23.143 22.845 1.754 1.00 4.15 H new ATOM 0 HG2 GLN A 67 -21.661 23.348 3.627 1.00 2.32 H new ATOM 0 HG3 GLN A 67 -20.359 22.434 2.892 1.00 2.32 H new ATOM 0 HE21 GLN A 67 -18.964 24.189 2.903 1.00 23.12 H new ATOM 0 HE22 GLN A 67 -19.168 25.558 1.805 1.00 23.12 H new ATOM 259 N ASN A 68 -23.242 19.053 1.160 1.00 61.13 N ATOM 260 CA ASN A 68 -24.126 18.266 0.312 1.00 10.23 C ATOM 261 C ASN A 68 -24.802 17.217 1.132 1.00 62.23 C ATOM 262 O ASN A 68 -25.981 16.926 0.974 1.00 74.23 O ATOM 263 CB ASN A 68 -23.344 17.587 -0.808 1.00 74.12 C ATOM 264 CG ASN A 68 -24.221 17.112 -1.929 1.00 41.24 C ATOM 265 OD1 ASN A 68 -24.783 16.016 -1.890 1.00 72.13 O ATOM 266 ND2 ASN A 68 -24.302 17.901 -2.958 1.00 3.20 N ATOM 0 H ASN A 68 -22.311 18.655 1.281 1.00 61.13 H new ATOM 0 HA ASN A 68 -24.864 18.937 -0.127 1.00 10.23 H new ATOM 0 HB2 ASN A 68 -22.605 18.284 -1.202 1.00 74.12 H new ATOM 0 HB3 ASN A 68 -22.795 16.739 -0.398 1.00 74.12 H new ATOM 0 HD21 ASN A 68 -24.846 17.621 -3.774 1.00 3.20 H new ATOM 0 HD22 ASN A 68 -23.821 18.801 -2.950 1.00 3.20 H new ATOM 273 N LEU A 69 -24.039 16.669 1.989 1.00 33.44 N ATOM 274 CA LEU A 69 -24.469 15.625 2.886 1.00 22.52 C ATOM 275 C LEU A 69 -25.264 16.208 4.029 1.00 34.22 C ATOM 276 O LEU A 69 -24.955 17.315 4.533 1.00 2.43 O ATOM 277 CB LEU A 69 -23.265 14.833 3.415 1.00 3.32 C ATOM 278 CG LEU A 69 -22.459 14.067 2.364 1.00 1.11 C ATOM 279 CD1 LEU A 69 -21.301 13.340 3.011 1.00 52.34 C ATOM 280 CD2 LEU A 69 -23.348 13.089 1.602 1.00 20.35 C ATOM 0 H LEU A 69 -23.060 16.929 2.107 1.00 33.44 H new ATOM 0 HA LEU A 69 -25.110 14.939 2.332 1.00 22.52 H new ATOM 0 HB2 LEU A 69 -22.595 15.525 3.926 1.00 3.32 H new ATOM 0 HB3 LEU A 69 -23.621 14.123 4.162 1.00 3.32 H new ATOM 0 HG LEU A 69 -22.060 14.788 1.650 1.00 1.11 H new ATOM 0 HD11 LEU A 69 -20.739 12.801 2.249 1.00 52.34 H new ATOM 0 HD12 LEU A 69 -20.647 14.061 3.502 1.00 52.34 H new ATOM 0 HD13 LEU A 69 -21.681 12.634 3.749 1.00 52.34 H new ATOM 0 HD21 LEU A 69 -22.752 12.557 0.861 1.00 20.35 H new ATOM 0 HD22 LEU A 69 -23.783 12.373 2.300 1.00 20.35 H new ATOM 0 HD23 LEU A 69 -24.145 13.637 1.100 1.00 20.35 H new