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=-0.000109 X(o=-0.00011,f=-0.014) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.868 K(o=0.87,f=-0.7) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 68 ASN : amide:sc= 1.16 K(o=1.2,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.704 12.947 6.930 1.00 14.42 N ATOM 84 CA PHE A 58 -16.307 14.267 6.720 1.00 14.41 C ATOM 85 C PHE A 58 -15.225 15.341 6.560 1.00 22.54 C ATOM 86 O PHE A 58 -15.314 16.204 5.688 1.00 13.15 O ATOM 87 CB PHE A 58 -17.255 14.596 7.885 1.00 72.23 C ATOM 88 CG PHE A 58 -18.022 15.883 7.753 1.00 1.05 C ATOM 89 CD1 PHE A 58 -19.138 15.956 6.937 1.00 65.32 C ATOM 90 CD2 PHE A 58 -17.636 17.013 8.458 1.00 63.20 C ATOM 91 CE1 PHE A 58 -19.852 17.131 6.823 1.00 51.25 C ATOM 92 CE2 PHE A 58 -18.348 18.192 8.350 1.00 4.13 C ATOM 93 CZ PHE A 58 -19.458 18.251 7.532 1.00 61.10 C ATOM 0 HA PHE A 58 -16.887 14.250 5.797 1.00 14.41 H new ATOM 0 HB2 PHE A 58 -17.968 13.778 7.992 1.00 72.23 H new ATOM 0 HB3 PHE A 58 -16.672 14.634 8.805 1.00 72.23 H new ATOM 0 HD1 PHE A 58 -19.453 15.084 6.384 1.00 65.32 H new ATOM 0 HD2 PHE A 58 -16.768 16.971 9.099 1.00 63.20 H new ATOM 0 HE1 PHE A 58 -20.719 17.176 6.180 1.00 51.25 H new ATOM 0 HE2 PHE A 58 -18.037 19.065 8.904 1.00 4.13 H new ATOM 0 HZ PHE A 58 -20.018 19.170 7.446 1.00 61.10 H new ATOM 103 N ALA A 59 -14.172 15.233 7.357 1.00 74.54 N ATOM 104 CA ALA A 59 -13.052 16.169 7.292 1.00 52.04 C ATOM 105 C ALA A 59 -12.129 15.833 6.113 1.00 45.31 C ATOM 106 O ALA A 59 -11.124 16.490 5.879 1.00 1.44 O ATOM 107 CB ALA A 59 -12.276 16.159 8.601 1.00 54.25 C ATOM 0 H ALA A 59 -14.067 14.503 8.061 1.00 74.54 H new ATOM 0 HA ALA A 59 -13.451 17.171 7.134 1.00 52.04 H new ATOM 0 HB1 ALA A 59 -11.445 16.861 8.537 1.00 54.25 H new ATOM 0 HB2 ALA A 59 -12.936 16.452 9.418 1.00 54.25 H new ATOM 0 HB3 ALA A 59 -11.890 15.157 8.788 1.00 54.25 H new ATOM 113 N ASN A 60 -12.478 14.797 5.398 1.00 14.42 N ATOM 114 CA ASN A 60 -11.754 14.363 4.214 1.00 42.33 C ATOM 115 C ASN A 60 -12.488 14.840 2.970 1.00 72.24 C ATOM 116 O ASN A 60 -11.914 14.949 1.886 1.00 13.43 O ATOM 117 CB ASN A 60 -11.613 12.823 4.237 1.00 52.34 C ATOM 118 CG ASN A 60 -11.137 12.198 2.973 1.00 64.20 C ATOM 119 OD1 ASN A 60 -11.914 11.838 2.088 1.00 72.03 O ATOM 120 ND2 ASN A 60 -9.883 12.013 2.920 1.00 42.42 N ATOM 0 H ASN A 60 -13.286 14.215 5.619 1.00 14.42 H new ATOM 0 HA ASN A 60 -10.753 14.795 4.201 1.00 42.33 H new ATOM 0 HB2 ASN A 60 -10.924 12.552 5.037 1.00 52.34 H new ATOM 0 HB3 ASN A 60 -12.581 12.392 4.491 1.00 52.34 H new ATOM 0 HD21 ASN A 60 -9.470 11.544 2.114 1.00 42.42 H new ATOM 0 HD22 ASN A 60 -9.288 12.333 3.684 1.00 42.42 H new ATOM 127 N LEU A 61 -13.735 15.184 3.158 1.00 75.35 N ATOM 128 CA LEU A 61 -14.593 15.645 2.093 1.00 45.14 C ATOM 129 C LEU A 61 -14.337 17.112 1.815 1.00 75.32 C ATOM 130 O LEU A 61 -13.904 17.866 2.708 1.00 0.30 O ATOM 131 CB LEU A 61 -16.065 15.517 2.497 1.00 1.31 C ATOM 132 CG LEU A 61 -16.565 14.155 2.951 1.00 32.20 C ATOM 133 CD1 LEU A 61 -18.005 14.263 3.395 1.00 14.44 C ATOM 134 CD2 LEU A 61 -16.438 13.139 1.843 1.00 51.41 C ATOM 0 H LEU A 61 -14.192 15.152 4.069 1.00 75.35 H new ATOM 0 HA LEU A 61 -14.381 15.037 1.213 1.00 45.14 H new ATOM 0 HB2 LEU A 61 -16.253 16.227 3.302 1.00 1.31 H new ATOM 0 HB3 LEU A 61 -16.673 15.830 1.648 1.00 1.31 H new ATOM 0 HG LEU A 61 -15.953 13.822 3.789 1.00 32.20 H new ATOM 0 HD11 LEU A 61 -18.360 13.285 3.720 1.00 14.44 H new ATOM 0 HD12 LEU A 61 -18.079 14.969 4.222 1.00 14.44 H new ATOM 0 HD13 LEU A 61 -18.617 14.613 2.564 1.00 14.44 H new ATOM 0 HD21 LEU A 61 -16.802 12.173 2.192 1.00 51.41 H new ATOM 0 HD22 LEU A 61 -17.028 13.461 0.985 1.00 51.41 H new ATOM 0 HD23 LEU A 61 -15.392 13.049 1.550 1.00 51.41 H new ATOM 146 N PRO A 62 -14.603 17.543 0.587 1.00 31.31 N ATOM 147 CA PRO A 62 -14.542 18.935 0.218 1.00 22.34 C ATOM 148 C PRO A 62 -15.726 19.669 0.844 1.00 13.21 C ATOM 149 O PRO A 62 -16.683 19.028 1.310 1.00 43.51 O ATOM 150 CB PRO A 62 -14.669 18.910 -1.310 1.00 73.32 C ATOM 151 CG PRO A 62 -15.376 17.650 -1.598 1.00 4.14 C ATOM 152 CD PRO A 62 -14.974 16.692 -0.531 1.00 3.42 C ATOM 0 HA PRO A 62 -13.635 19.440 0.551 1.00 22.34 H new ATOM 0 HB2 PRO A 62 -15.227 19.772 -1.677 1.00 73.32 H new ATOM 0 HB3 PRO A 62 -13.691 18.936 -1.791 1.00 73.32 H new ATOM 0 HG2 PRO A 62 -16.455 17.801 -1.598 1.00 4.14 H new ATOM 0 HG3 PRO A 62 -15.107 17.270 -2.583 1.00 4.14 H new ATOM 0 HD2 PRO A 62 -15.792 16.022 -0.268 1.00 3.42 H new ATOM 0 HD3 PRO A 62 -14.140 16.067 -0.850 1.00 3.42 H new ATOM 160 N LEU A 63 -15.696 20.971 0.805 1.00 45.53 N ATOM 161 CA LEU A 63 -16.724 21.795 1.436 1.00 34.13 C ATOM 162 C LEU A 63 -18.090 21.536 0.855 1.00 51.41 C ATOM 163 O LEU A 63 -19.062 21.481 1.582 1.00 52.31 O ATOM 164 CB LEU A 63 -16.384 23.303 1.393 1.00 43.10 C ATOM 165 CG LEU A 63 -15.390 23.834 2.446 1.00 71.54 C ATOM 166 CD1 LEU A 63 -15.945 23.631 3.843 1.00 32.13 C ATOM 167 CD2 LEU A 63 -14.024 23.178 2.320 1.00 61.45 C ATOM 0 H LEU A 63 -14.963 21.505 0.338 1.00 45.53 H new ATOM 0 HA LEU A 63 -16.745 21.498 2.485 1.00 34.13 H new ATOM 0 HB2 LEU A 63 -15.983 23.530 0.405 1.00 43.10 H new ATOM 0 HB3 LEU A 63 -17.314 23.862 1.495 1.00 43.10 H new ATOM 0 HG LEU A 63 -15.259 24.901 2.264 1.00 71.54 H new ATOM 0 HD11 LEU A 63 -15.233 24.010 4.576 1.00 32.13 H new ATOM 0 HD12 LEU A 63 -16.888 24.168 3.941 1.00 32.13 H new ATOM 0 HD13 LEU A 63 -16.113 22.568 4.017 1.00 32.13 H new ATOM 0 HD21 LEU A 63 -13.355 23.581 3.080 1.00 61.45 H new ATOM 0 HD22 LEU A 63 -14.123 22.101 2.458 1.00 61.45 H new ATOM 0 HD23 LEU A 63 -13.613 23.381 1.331 1.00 61.45 H new ATOM 179 N TRP A 64 -18.160 21.318 -0.437 1.00 42.41 N ATOM 180 CA TRP A 64 -19.440 21.045 -1.074 1.00 50.31 C ATOM 181 C TRP A 64 -20.042 19.698 -0.616 1.00 45.25 C ATOM 182 O TRP A 64 -21.247 19.555 -0.546 1.00 4.31 O ATOM 183 CB TRP A 64 -19.371 21.172 -2.609 1.00 41.32 C ATOM 184 CG TRP A 64 -18.393 20.252 -3.274 1.00 75.41 C ATOM 185 CD1 TRP A 64 -17.091 20.512 -3.571 1.00 14.10 C ATOM 186 CD2 TRP A 64 -18.652 18.930 -3.742 1.00 21.53 C ATOM 187 NE1 TRP A 64 -16.521 19.428 -4.175 1.00 4.31 N ATOM 188 CE2 TRP A 64 -17.459 18.444 -4.294 1.00 25.11 C ATOM 189 CE3 TRP A 64 -19.778 18.113 -3.738 1.00 62.13 C ATOM 190 CZ2 TRP A 64 -17.354 17.180 -4.839 1.00 21.10 C ATOM 191 CZ3 TRP A 64 -19.681 16.850 -4.286 1.00 73.02 C ATOM 192 CH2 TRP A 64 -18.473 16.394 -4.831 1.00 53.20 C ATOM 0 H TRP A 64 -17.358 21.323 -1.068 1.00 42.41 H new ATOM 0 HA TRP A 64 -20.128 21.820 -0.737 1.00 50.31 H new ATOM 0 HB2 TRP A 64 -20.363 20.983 -3.020 1.00 41.32 H new ATOM 0 HB3 TRP A 64 -19.111 22.200 -2.863 1.00 41.32 H new ATOM 0 HD1 TRP A 64 -16.582 21.441 -3.360 1.00 14.10 H new ATOM 0 HE1 TRP A 64 -15.552 19.364 -4.487 1.00 4.31 H new ATOM 0 HE3 TRP A 64 -20.709 18.460 -3.315 1.00 62.13 H new ATOM 0 HZ2 TRP A 64 -16.423 16.825 -5.256 1.00 21.10 H new ATOM 0 HZ3 TRP A 64 -20.547 16.205 -4.295 1.00 73.02 H new ATOM 0 HH2 TRP A 64 -18.425 15.401 -5.253 1.00 53.20 H new ATOM 203 N LYS A 65 -19.201 18.729 -0.265 1.00 74.10 N ATOM 204 CA LYS A 65 -19.698 17.455 0.267 1.00 30.13 C ATOM 205 C LYS A 65 -20.124 17.623 1.695 1.00 1.35 C ATOM 206 O LYS A 65 -21.053 16.977 2.170 1.00 21.10 O ATOM 207 CB LYS A 65 -18.682 16.338 0.165 1.00 32.12 C ATOM 208 CG LYS A 65 -18.529 15.781 -1.219 1.00 42.00 C ATOM 209 CD LYS A 65 -17.728 14.510 -1.197 1.00 31.14 C ATOM 210 CE LYS A 65 -17.656 13.876 -2.578 1.00 73.15 C ATOM 211 NZ LYS A 65 -16.793 12.683 -2.616 1.00 3.44 N1+ ATOM 0 H LYS A 65 -18.186 18.795 -0.336 1.00 74.10 H new ATOM 0 HA LYS A 65 -20.552 17.170 -0.347 1.00 30.13 H new ATOM 0 HB2 LYS A 65 -17.715 16.707 0.507 1.00 32.12 H new ATOM 0 HB3 LYS A 65 -18.972 15.533 0.840 1.00 32.12 H new ATOM 0 HG2 LYS A 65 -19.512 15.589 -1.649 1.00 42.00 H new ATOM 0 HG3 LYS A 65 -18.038 16.514 -1.859 1.00 42.00 H new ATOM 0 HD2 LYS A 65 -16.720 14.719 -0.838 1.00 31.14 H new ATOM 0 HD3 LYS A 65 -18.177 13.807 -0.495 1.00 31.14 H new ATOM 0 HE2 LYS A 65 -18.661 13.602 -2.899 1.00 73.15 H new ATOM 0 HE3 LYS A 65 -17.283 14.611 -3.291 1.00 73.15 H new ATOM 0 HZ1 LYS A 65 -16.782 12.293 -3.580 1.00 3.44 H new ATOM 0 HZ2 LYS A 65 -15.826 12.945 -2.337 1.00 3.44 H new ATOM 0 HZ3 LYS A 65 -17.161 11.967 -1.958 1.00 3.44 H new ATOM 225 N GLN A 66 -19.481 18.545 2.363 1.00 15.15 N ATOM 226 CA GLN A 66 -19.816 18.878 3.745 1.00 45.55 C ATOM 227 C GLN A 66 -21.121 19.673 3.777 1.00 63.41 C ATOM 228 O GLN A 66 -21.768 19.826 4.812 1.00 0.23 O ATOM 229 CB GLN A 66 -18.689 19.677 4.377 1.00 13.51 C ATOM 230 CG GLN A 66 -17.384 18.914 4.485 1.00 4.53 C ATOM 231 CD GLN A 66 -16.289 19.747 5.088 1.00 14.52 C ATOM 232 OE1 GLN A 66 -16.544 20.640 5.889 1.00 11.23 O ATOM 233 NE2 GLN A 66 -15.073 19.473 4.722 1.00 32.05 N ATOM 0 H GLN A 66 -18.711 19.091 1.976 1.00 15.15 H new ATOM 0 HA GLN A 66 -19.948 17.959 4.317 1.00 45.55 H new ATOM 0 HB2 GLN A 66 -18.523 20.581 3.790 1.00 13.51 H new ATOM 0 HB3 GLN A 66 -18.996 19.996 5.373 1.00 13.51 H new ATOM 0 HG2 GLN A 66 -17.536 18.022 5.092 1.00 4.53 H new ATOM 0 HG3 GLN A 66 -17.079 18.577 3.494 1.00 4.53 H new ATOM 0 HE21 GLN A 66 -14.898 18.723 4.053 1.00 32.05 H new ATOM 0 HE22 GLN A 66 -14.293 20.008 5.103 1.00 32.05 H new ATOM 242 N GLN A 67 -21.469 20.185 2.624 1.00 4.43 N ATOM 243 CA GLN A 67 -22.696 20.900 2.388 1.00 64.23 C ATOM 244 C GLN A 67 -23.689 19.989 1.673 1.00 63.41 C ATOM 245 O GLN A 67 -24.727 20.419 1.183 1.00 52.23 O ATOM 246 CB GLN A 67 -22.382 22.171 1.603 1.00 33.03 C ATOM 247 CG GLN A 67 -21.638 23.176 2.465 1.00 52.43 C ATOM 248 CD GLN A 67 -20.877 24.232 1.705 1.00 64.35 C ATOM 249 OE1 GLN A 67 -21.229 24.621 0.588 1.00 63.14 O ATOM 250 NE2 GLN A 67 -19.808 24.700 2.308 1.00 32.44 N ATOM 0 H GLN A 67 -20.883 20.112 1.793 1.00 4.43 H new ATOM 0 HA GLN A 67 -23.163 21.199 3.327 1.00 64.23 H new ATOM 0 HB2 GLN A 67 -21.781 21.923 0.728 1.00 33.03 H new ATOM 0 HB3 GLN A 67 -23.308 22.615 1.238 1.00 33.03 H new ATOM 0 HG2 GLN A 67 -22.355 23.669 3.122 1.00 52.43 H new ATOM 0 HG3 GLN A 67 -20.939 22.636 3.104 1.00 52.43 H new ATOM 0 HE21 GLN A 67 -19.550 24.353 3.232 1.00 32.44 H new ATOM 0 HE22 GLN A 67 -19.236 25.411 1.853 1.00 32.44 H new ATOM 259 N ASN A 68 -23.336 18.725 1.605 1.00 24.03 N ATOM 260 CA ASN A 68 -24.222 17.687 1.093 1.00 53.10 C ATOM 261 C ASN A 68 -24.749 16.909 2.238 1.00 73.54 C ATOM 262 O ASN A 68 -25.946 16.650 2.357 1.00 44.12 O ATOM 263 CB ASN A 68 -23.546 16.773 0.062 1.00 21.22 C ATOM 264 CG ASN A 68 -23.833 17.178 -1.369 1.00 22.11 C ATOM 265 OD1 ASN A 68 -24.794 16.708 -1.966 1.00 3.14 O ATOM 266 ND2 ASN A 68 -23.044 18.050 -1.923 1.00 13.25 N ATOM 0 H ASN A 68 -22.424 18.380 1.903 1.00 24.03 H new ATOM 0 HA ASN A 68 -25.040 18.170 0.558 1.00 53.10 H new ATOM 0 HB2 ASN A 68 -22.469 16.783 0.227 1.00 21.22 H new ATOM 0 HB3 ASN A 68 -23.883 15.748 0.218 1.00 21.22 H new ATOM 0 HD21 ASN A 68 -23.218 18.360 -2.879 1.00 13.25 H new ATOM 0 HD22 ASN A 68 -22.251 18.424 -1.402 1.00 13.25 H new ATOM 273 N LEU A 69 -23.860 16.587 3.090 1.00 44.44 N ATOM 274 CA LEU A 69 -24.168 15.921 4.327 1.00 4.32 C ATOM 275 C LEU A 69 -24.499 16.990 5.343 1.00 34.10 C ATOM 276 O LEU A 69 -23.604 17.559 5.982 1.00 73.32 O ATOM 277 CB LEU A 69 -22.982 15.088 4.828 1.00 3.44 C ATOM 278 CG LEU A 69 -22.423 14.037 3.869 1.00 32.10 C ATOM 279 CD1 LEU A 69 -21.259 13.315 4.519 1.00 34.20 C ATOM 280 CD2 LEU A 69 -23.497 13.041 3.453 1.00 24.02 C ATOM 0 H LEU A 69 -22.866 16.776 2.961 1.00 44.44 H new ATOM 0 HA LEU A 69 -25.004 15.239 4.176 1.00 4.32 H new ATOM 0 HB2 LEU A 69 -22.174 15.771 5.091 1.00 3.44 H new ATOM 0 HB3 LEU A 69 -23.285 14.584 5.746 1.00 3.44 H new ATOM 0 HG LEU A 69 -22.075 14.545 2.970 1.00 32.10 H new ATOM 0 HD11 LEU A 69 -20.865 12.567 3.831 1.00 34.20 H new ATOM 0 HD12 LEU A 69 -20.476 14.033 4.762 1.00 34.20 H new ATOM 0 HD13 LEU A 69 -21.599 12.825 5.432 1.00 34.20 H new ATOM 0 HD21 LEU A 69 -23.068 12.307 2.771 1.00 24.02 H new ATOM 0 HD22 LEU A 69 -23.884 12.533 4.336 1.00 24.02 H new ATOM 0 HD23 LEU A 69 -24.309 13.569 2.953 1.00 24.02 H new