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= -0.0119 X(o=-0.012,f=-0.017) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.847 K(o=0.85,f=-1.3) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.346 13.151 7.521 1.00 64.40 N ATOM 84 CA PHE A 58 -16.026 14.345 7.138 1.00 53.45 C ATOM 85 C PHE A 58 -15.076 15.412 6.602 1.00 42.13 C ATOM 86 O PHE A 58 -15.331 15.998 5.559 1.00 53.20 O ATOM 87 CB PHE A 58 -16.849 14.867 8.289 1.00 61.14 C ATOM 88 CG PHE A 58 -17.966 15.716 7.832 1.00 30.32 C ATOM 89 CD1 PHE A 58 -19.033 15.135 7.188 1.00 72.12 C ATOM 90 CD2 PHE A 58 -17.964 17.065 8.048 1.00 61.50 C ATOM 91 CE1 PHE A 58 -20.099 15.895 6.759 1.00 24.45 C ATOM 92 CE2 PHE A 58 -19.022 17.842 7.622 1.00 73.25 C ATOM 93 CZ PHE A 58 -20.094 17.253 6.977 1.00 11.24 C ATOM 0 HA PHE A 58 -16.695 14.093 6.315 1.00 53.45 H new ATOM 0 HB2 PHE A 58 -17.243 14.028 8.862 1.00 61.14 H new ATOM 0 HB3 PHE A 58 -16.210 15.440 8.961 1.00 61.14 H new ATOM 0 HD1 PHE A 58 -19.035 14.069 7.016 1.00 72.12 H new ATOM 0 HD2 PHE A 58 -17.129 17.526 8.555 1.00 61.50 H new ATOM 0 HE1 PHE A 58 -20.932 15.428 6.255 1.00 24.45 H new ATOM 0 HE2 PHE A 58 -19.013 18.908 7.792 1.00 73.25 H new ATOM 0 HZ PHE A 58 -20.925 17.858 6.645 1.00 11.24 H new ATOM 103 N ALA A 59 -13.952 15.603 7.270 1.00 51.53 N ATOM 104 CA ALA A 59 -12.987 16.621 6.873 1.00 32.23 C ATOM 105 C ALA A 59 -12.136 16.125 5.710 1.00 72.22 C ATOM 106 O ALA A 59 -11.385 16.884 5.093 1.00 15.45 O ATOM 107 CB ALA A 59 -12.110 17.014 8.053 1.00 44.14 C ATOM 0 H ALA A 59 -13.682 15.066 8.094 1.00 51.53 H new ATOM 0 HA ALA A 59 -13.533 17.505 6.544 1.00 32.23 H new ATOM 0 HB1 ALA A 59 -11.396 17.775 7.738 1.00 44.14 H new ATOM 0 HB2 ALA A 59 -12.734 17.411 8.854 1.00 44.14 H new ATOM 0 HB3 ALA A 59 -11.571 16.138 8.414 1.00 44.14 H new ATOM 113 N ASN A 60 -12.264 14.847 5.417 1.00 11.24 N ATOM 114 CA ASN A 60 -11.561 14.226 4.300 1.00 72.51 C ATOM 115 C ASN A 60 -12.218 14.657 3.002 1.00 62.33 C ATOM 116 O ASN A 60 -11.573 14.766 1.951 1.00 5.15 O ATOM 117 CB ASN A 60 -11.623 12.695 4.430 1.00 62.32 C ATOM 118 CG ASN A 60 -10.917 11.954 3.352 1.00 14.01 C ATOM 119 OD1 ASN A 60 -11.458 11.661 2.280 1.00 31.15 O ATOM 120 ND2 ASN A 60 -9.736 11.596 3.663 1.00 12.50 N ATOM 0 H ASN A 60 -12.857 14.205 5.943 1.00 11.24 H new ATOM 0 HA ASN A 60 -10.517 14.538 4.306 1.00 72.51 H new ATOM 0 HB2 ASN A 60 -11.196 12.407 5.391 1.00 62.32 H new ATOM 0 HB3 ASN A 60 -12.668 12.386 4.441 1.00 62.32 H new ATOM 0 HD21 ASN A 60 -9.184 11.037 3.012 1.00 12.50 H new ATOM 0 HD22 ASN A 60 -9.341 11.868 4.563 1.00 12.50 H new ATOM 127 N LEU A 61 -13.488 14.933 3.099 1.00 22.32 N ATOM 128 CA LEU A 61 -14.283 15.340 1.986 1.00 43.54 C ATOM 129 C LEU A 61 -14.233 16.858 1.869 1.00 43.21 C ATOM 130 O LEU A 61 -13.992 17.552 2.866 1.00 30.31 O ATOM 131 CB LEU A 61 -15.725 14.886 2.218 1.00 55.04 C ATOM 132 CG LEU A 61 -15.912 13.390 2.496 1.00 65.15 C ATOM 133 CD1 LEU A 61 -17.338 13.099 2.896 1.00 45.13 C ATOM 134 CD2 LEU A 61 -15.527 12.565 1.280 1.00 11.22 C ATOM 0 H LEU A 61 -14.006 14.879 3.976 1.00 22.32 H new ATOM 0 HA LEU A 61 -13.903 14.894 1.067 1.00 43.54 H new ATOM 0 HB2 LEU A 61 -16.133 15.447 3.059 1.00 55.04 H new ATOM 0 HB3 LEU A 61 -16.316 15.151 1.341 1.00 55.04 H new ATOM 0 HG LEU A 61 -15.256 13.114 3.322 1.00 65.15 H new ATOM 0 HD11 LEU A 61 -17.451 12.032 3.089 1.00 45.13 H new ATOM 0 HD12 LEU A 61 -17.584 13.659 3.798 1.00 45.13 H new ATOM 0 HD13 LEU A 61 -18.010 13.395 2.090 1.00 45.13 H new ATOM 0 HD21 LEU A 61 -15.667 11.507 1.499 1.00 11.22 H new ATOM 0 HD22 LEU A 61 -16.155 12.847 0.435 1.00 11.22 H new ATOM 0 HD23 LEU A 61 -14.482 12.749 1.032 1.00 11.22 H new ATOM 146 N PRO A 62 -14.430 17.391 0.660 1.00 34.52 N ATOM 147 CA PRO A 62 -14.453 18.819 0.427 1.00 20.14 C ATOM 148 C PRO A 62 -15.708 19.452 1.019 1.00 31.31 C ATOM 149 O PRO A 62 -16.693 18.754 1.315 1.00 54.12 O ATOM 150 CB PRO A 62 -14.439 18.939 -1.094 1.00 74.12 C ATOM 151 CG PRO A 62 -14.988 17.658 -1.580 1.00 44.21 C ATOM 152 CD PRO A 62 -14.637 16.631 -0.561 1.00 14.11 C ATOM 0 HA PRO A 62 -13.616 19.336 0.897 1.00 20.14 H new ATOM 0 HB2 PRO A 62 -15.044 19.781 -1.430 1.00 74.12 H new ATOM 0 HB3 PRO A 62 -13.429 19.103 -1.468 1.00 74.12 H new ATOM 0 HG2 PRO A 62 -16.068 17.723 -1.708 1.00 44.21 H new ATOM 0 HG3 PRO A 62 -14.567 17.400 -2.552 1.00 44.21 H new ATOM 0 HD2 PRO A 62 -15.436 15.899 -0.443 1.00 14.11 H new ATOM 0 HD3 PRO A 62 -13.740 16.081 -0.844 1.00 14.11 H new ATOM 160 N LEU A 63 -15.698 20.754 1.113 1.00 24.23 N ATOM 161 CA LEU A 63 -16.748 21.511 1.776 1.00 61.34 C ATOM 162 C LEU A 63 -18.074 21.379 1.081 1.00 12.52 C ATOM 163 O LEU A 63 -19.091 21.273 1.737 1.00 24.13 O ATOM 164 CB LEU A 63 -16.372 22.996 1.968 1.00 53.33 C ATOM 165 CG LEU A 63 -15.417 23.340 3.130 1.00 51.04 C ATOM 166 CD1 LEU A 63 -16.022 22.924 4.457 1.00 13.34 C ATOM 167 CD2 LEU A 63 -14.042 22.715 2.951 1.00 31.04 C ATOM 0 H LEU A 63 -14.954 21.336 0.729 1.00 24.23 H new ATOM 0 HA LEU A 63 -16.852 21.070 2.767 1.00 61.34 H new ATOM 0 HB2 LEU A 63 -15.919 23.352 1.043 1.00 53.33 H new ATOM 0 HB3 LEU A 63 -17.293 23.561 2.110 1.00 53.33 H new ATOM 0 HG LEU A 63 -15.281 24.422 3.125 1.00 51.04 H new ATOM 0 HD11 LEU A 63 -15.334 23.174 5.265 1.00 13.34 H new ATOM 0 HD12 LEU A 63 -16.965 23.449 4.607 1.00 13.34 H new ATOM 0 HD13 LEU A 63 -16.202 21.849 4.454 1.00 13.34 H new ATOM 0 HD21 LEU A 63 -13.407 22.986 3.794 1.00 31.04 H new ATOM 0 HD22 LEU A 63 -14.139 21.630 2.904 1.00 31.04 H new ATOM 0 HD23 LEU A 63 -13.594 23.080 2.027 1.00 31.04 H new ATOM 179 N TRP A 64 -18.059 21.337 -0.235 1.00 13.25 N ATOM 180 CA TRP A 64 -19.295 21.196 -1.000 1.00 12.13 C ATOM 181 C TRP A 64 -19.999 19.872 -0.702 1.00 43.32 C ATOM 182 O TRP A 64 -21.217 19.834 -0.562 1.00 75.03 O ATOM 183 CB TRP A 64 -19.075 21.438 -2.500 1.00 41.15 C ATOM 184 CG TRP A 64 -18.036 20.576 -3.131 1.00 72.11 C ATOM 185 CD1 TRP A 64 -16.709 20.849 -3.251 1.00 3.13 C ATOM 186 CD2 TRP A 64 -18.246 19.314 -3.751 1.00 71.31 C ATOM 187 NE1 TRP A 64 -16.083 19.823 -3.895 1.00 4.43 N ATOM 188 CE2 TRP A 64 -17.004 18.866 -4.213 1.00 71.44 C ATOM 189 CE3 TRP A 64 -19.369 18.521 -3.948 1.00 13.12 C ATOM 190 CZ2 TRP A 64 -16.846 17.654 -4.866 1.00 4.15 C ATOM 191 CZ3 TRP A 64 -19.220 17.312 -4.602 1.00 73.55 C ATOM 192 CH2 TRP A 64 -17.965 16.889 -5.054 1.00 31.21 C ATOM 0 H TRP A 64 -17.213 21.398 -0.801 1.00 13.25 H new ATOM 0 HA TRP A 64 -19.974 21.981 -0.668 1.00 12.13 H new ATOM 0 HB2 TRP A 64 -20.020 21.282 -3.020 1.00 41.15 H new ATOM 0 HB3 TRP A 64 -18.798 22.482 -2.648 1.00 41.15 H new ATOM 0 HD1 TRP A 64 -16.224 21.744 -2.890 1.00 3.13 H new ATOM 0 HE1 TRP A 64 -15.086 19.778 -4.106 1.00 4.43 H new ATOM 0 HE3 TRP A 64 -20.339 18.842 -3.598 1.00 13.12 H new ATOM 0 HZ2 TRP A 64 -15.877 17.326 -5.213 1.00 4.15 H new ATOM 0 HZ3 TRP A 64 -20.084 16.685 -4.766 1.00 73.55 H new ATOM 0 HH2 TRP A 64 -17.878 15.940 -5.561 1.00 31.21 H new ATOM 203 N LYS A 65 -19.218 18.809 -0.519 1.00 11.32 N ATOM 204 CA LYS A 65 -19.777 17.522 -0.144 1.00 51.24 C ATOM 205 C LYS A 65 -20.381 17.610 1.227 1.00 75.12 C ATOM 206 O LYS A 65 -21.455 17.107 1.474 1.00 40.20 O ATOM 207 CB LYS A 65 -18.733 16.416 -0.155 1.00 60.41 C ATOM 208 CG LYS A 65 -18.297 15.981 -1.531 1.00 51.40 C ATOM 209 CD LYS A 65 -17.500 14.710 -1.437 1.00 51.21 C ATOM 210 CE LYS A 65 -17.136 14.148 -2.805 1.00 35.21 C ATOM 211 NZ LYS A 65 -16.321 12.915 -2.699 1.00 2.04 N1+ ATOM 0 H LYS A 65 -18.204 18.818 -0.625 1.00 11.32 H new ATOM 0 HA LYS A 65 -20.539 17.274 -0.883 1.00 51.24 H new ATOM 0 HB2 LYS A 65 -17.858 16.754 0.399 1.00 60.41 H new ATOM 0 HB3 LYS A 65 -19.132 15.552 0.376 1.00 60.41 H new ATOM 0 HG2 LYS A 65 -19.169 15.828 -2.167 1.00 51.40 H new ATOM 0 HG3 LYS A 65 -17.697 16.763 -1.996 1.00 51.40 H new ATOM 0 HD2 LYS A 65 -16.588 14.898 -0.870 1.00 51.21 H new ATOM 0 HD3 LYS A 65 -18.072 13.966 -0.883 1.00 51.21 H new ATOM 0 HE2 LYS A 65 -18.047 13.933 -3.363 1.00 35.21 H new ATOM 0 HE3 LYS A 65 -16.585 14.899 -3.371 1.00 35.21 H new ATOM 0 HZ1 LYS A 65 -16.095 12.565 -3.652 1.00 2.04 H new ATOM 0 HZ2 LYS A 65 -15.439 13.124 -2.189 1.00 2.04 H new ATOM 0 HZ3 LYS A 65 -16.856 12.189 -2.182 1.00 2.04 H new ATOM 225 N GLN A 66 -19.703 18.331 2.087 1.00 3.54 N ATOM 226 CA GLN A 66 -20.108 18.504 3.473 1.00 1.20 C ATOM 227 C GLN A 66 -21.405 19.293 3.600 1.00 51.22 C ATOM 228 O GLN A 66 -22.154 19.118 4.562 1.00 73.32 O ATOM 229 CB GLN A 66 -19.015 19.200 4.247 1.00 12.31 C ATOM 230 CG GLN A 66 -17.730 18.412 4.348 1.00 71.31 C ATOM 231 CD GLN A 66 -16.688 19.161 5.123 1.00 74.30 C ATOM 232 OE1 GLN A 66 -17.008 19.962 5.996 1.00 14.43 O ATOM 233 NE2 GLN A 66 -15.453 18.901 4.843 1.00 74.30 N ATOM 0 H GLN A 66 -18.842 18.823 1.847 1.00 3.54 H new ATOM 0 HA GLN A 66 -20.283 17.510 3.885 1.00 1.20 H new ATOM 0 HB2 GLN A 66 -18.804 20.159 3.774 1.00 12.31 H new ATOM 0 HB3 GLN A 66 -19.377 19.414 5.253 1.00 12.31 H new ATOM 0 HG2 GLN A 66 -17.926 17.454 4.830 1.00 71.31 H new ATOM 0 HG3 GLN A 66 -17.355 18.195 3.348 1.00 71.31 H new ATOM 0 HE21 GLN A 66 -15.227 18.229 4.110 1.00 74.30 H new ATOM 0 HE22 GLN A 66 -14.705 19.368 5.355 1.00 74.30 H new ATOM 242 N GLN A 67 -21.674 20.154 2.638 1.00 62.20 N ATOM 243 CA GLN A 67 -22.900 20.944 2.668 1.00 1.12 C ATOM 244 C GLN A 67 -24.062 20.098 2.152 1.00 31.40 C ATOM 245 O GLN A 67 -25.238 20.410 2.374 1.00 33.15 O ATOM 246 CB GLN A 67 -22.776 22.220 1.813 1.00 31.00 C ATOM 247 CG GLN A 67 -21.513 23.042 2.051 1.00 11.41 C ATOM 248 CD GLN A 67 -21.252 23.394 3.505 1.00 1.42 C ATOM 249 OE1 GLN A 67 -22.170 23.562 4.306 1.00 14.44 O ATOM 250 NE2 GLN A 67 -19.988 23.499 3.854 1.00 41.21 N ATOM 0 H GLN A 67 -21.072 20.327 1.833 1.00 62.20 H new ATOM 0 HA GLN A 67 -23.081 21.246 3.700 1.00 1.12 H new ATOM 0 HB2 GLN A 67 -22.814 21.938 0.761 1.00 31.00 H new ATOM 0 HB3 GLN A 67 -23.643 22.852 2.005 1.00 31.00 H new ATOM 0 HG2 GLN A 67 -20.657 22.488 1.666 1.00 11.41 H new ATOM 0 HG3 GLN A 67 -21.582 23.964 1.474 1.00 11.41 H new ATOM 0 HE21 GLN A 67 -19.254 23.353 3.161 1.00 41.21 H new ATOM 0 HE22 GLN A 67 -19.742 23.727 4.817 1.00 41.21 H new ATOM 259 N ASN A 68 -23.719 19.018 1.473 1.00 52.00 N ATOM 260 CA ASN A 68 -24.704 18.111 0.895 1.00 22.03 C ATOM 261 C ASN A 68 -24.866 16.883 1.767 1.00 24.14 C ATOM 262 O ASN A 68 -25.686 15.984 1.482 1.00 2.21 O ATOM 263 CB ASN A 68 -24.307 17.683 -0.526 1.00 72.43 C ATOM 264 CG ASN A 68 -24.279 18.820 -1.536 1.00 41.43 C ATOM 265 OD1 ASN A 68 -25.032 19.790 -1.430 1.00 65.13 O ATOM 266 ND2 ASN A 68 -23.410 18.716 -2.510 1.00 5.21 N ATOM 0 H ASN A 68 -22.752 18.742 1.305 1.00 52.00 H new ATOM 0 HA ASN A 68 -25.652 18.647 0.841 1.00 22.03 H new ATOM 0 HB2 ASN A 68 -23.321 17.219 -0.491 1.00 72.43 H new ATOM 0 HB3 ASN A 68 -25.006 16.922 -0.872 1.00 72.43 H new ATOM 0 HD21 ASN A 68 -23.341 19.452 -3.212 1.00 5.21 H new ATOM 0 HD22 ASN A 68 -22.802 17.899 -2.566 1.00 5.21 H new ATOM 273 N LEU A 69 -24.105 16.844 2.823 1.00 13.50 N ATOM 274 CA LEU A 69 -24.121 15.743 3.750 1.00 52.25 C ATOM 275 C LEU A 69 -24.725 16.152 5.056 1.00 73.31 C ATOM 276 O LEU A 69 -24.136 16.920 5.828 1.00 54.30 O ATOM 277 CB LEU A 69 -22.728 15.152 3.981 1.00 30.43 C ATOM 278 CG LEU A 69 -22.078 14.458 2.788 1.00 62.33 C ATOM 279 CD1 LEU A 69 -20.719 13.932 3.175 1.00 21.22 C ATOM 280 CD2 LEU A 69 -22.955 13.330 2.274 1.00 13.03 C ATOM 0 H LEU A 69 -23.447 17.584 3.070 1.00 13.50 H new ATOM 0 HA LEU A 69 -24.737 14.966 3.297 1.00 52.25 H new ATOM 0 HB2 LEU A 69 -22.067 15.954 4.311 1.00 30.43 H new ATOM 0 HB3 LEU A 69 -22.793 14.435 4.799 1.00 30.43 H new ATOM 0 HG LEU A 69 -21.961 15.187 1.986 1.00 62.33 H new ATOM 0 HD11 LEU A 69 -20.262 13.438 2.317 1.00 21.22 H new ATOM 0 HD12 LEU A 69 -20.087 14.760 3.496 1.00 21.22 H new ATOM 0 HD13 LEU A 69 -20.824 13.218 3.991 1.00 21.22 H new ATOM 0 HD21 LEU A 69 -22.470 12.851 1.424 1.00 13.03 H new ATOM 0 HD22 LEU A 69 -23.106 12.597 3.066 1.00 13.03 H new ATOM 0 HD23 LEU A 69 -23.919 13.732 1.963 1.00 13.03 H new