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= -0.0204 X(o=-0.02,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 1.13 K(o=1.1,f=-0.78) USER MOD Single : A 67 GLN : amide:sc= -0.0134 X(o=-0.013,f=-0.43) USER MOD Single : A 68 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.730 12.918 7.246 1.00 14.04 N ATOM 84 CA PHE A 58 -16.355 14.177 6.865 1.00 21.31 C ATOM 85 C PHE A 58 -15.280 15.235 6.644 1.00 75.32 C ATOM 86 O PHE A 58 -15.217 15.869 5.577 1.00 43.32 O ATOM 87 CB PHE A 58 -17.335 14.598 7.970 1.00 3.41 C ATOM 88 CG PHE A 58 -18.130 15.846 7.704 1.00 1.51 C ATOM 89 CD1 PHE A 58 -19.207 15.819 6.833 1.00 44.40 C ATOM 90 CD2 PHE A 58 -17.821 17.034 8.347 1.00 31.15 C ATOM 91 CE1 PHE A 58 -19.958 16.953 6.605 1.00 42.52 C ATOM 92 CE2 PHE A 58 -18.572 18.171 8.126 1.00 43.34 C ATOM 93 CZ PHE A 58 -19.641 18.132 7.255 1.00 53.23 C ATOM 0 HA PHE A 58 -16.908 14.061 5.933 1.00 21.31 H new ATOM 0 HB2 PHE A 58 -18.031 13.777 8.143 1.00 3.41 H new ATOM 0 HB3 PHE A 58 -16.773 14.739 8.893 1.00 3.41 H new ATOM 0 HD1 PHE A 58 -19.461 14.899 6.327 1.00 44.40 H new ATOM 0 HD2 PHE A 58 -16.984 17.071 9.028 1.00 31.15 H new ATOM 0 HE1 PHE A 58 -20.792 16.920 5.920 1.00 42.52 H new ATOM 0 HE2 PHE A 58 -18.323 19.091 8.635 1.00 43.34 H new ATOM 0 HZ PHE A 58 -20.229 19.021 7.081 1.00 53.23 H new ATOM 103 N ALA A 59 -14.415 15.394 7.628 1.00 2.31 N ATOM 104 CA ALA A 59 -13.290 16.292 7.518 1.00 51.25 C ATOM 105 C ALA A 59 -12.194 15.574 6.762 1.00 12.32 C ATOM 106 O ALA A 59 -11.281 14.965 7.348 1.00 21.31 O ATOM 107 CB ALA A 59 -12.816 16.751 8.881 1.00 51.12 C ATOM 0 H ALA A 59 -14.475 14.905 8.521 1.00 2.31 H new ATOM 0 HA ALA A 59 -13.583 17.192 6.978 1.00 51.25 H new ATOM 0 HB1 ALA A 59 -11.968 17.426 8.763 1.00 51.12 H new ATOM 0 HB2 ALA A 59 -13.626 17.272 9.392 1.00 51.12 H new ATOM 0 HB3 ALA A 59 -12.512 15.886 9.471 1.00 51.12 H new ATOM 113 N ASN A 60 -12.364 15.587 5.463 1.00 30.02 N ATOM 114 CA ASN A 60 -11.574 14.847 4.491 1.00 54.02 C ATOM 115 C ASN A 60 -12.201 15.053 3.134 1.00 31.54 C ATOM 116 O ASN A 60 -11.527 15.104 2.105 1.00 1.24 O ATOM 117 CB ASN A 60 -11.542 13.345 4.873 1.00 30.13 C ATOM 118 CG ASN A 60 -11.425 12.408 3.734 1.00 32.21 C ATOM 119 OD1 ASN A 60 -10.357 12.128 3.205 1.00 41.20 O ATOM 120 ND2 ASN A 60 -12.533 11.854 3.430 1.00 31.31 N ATOM 0 H ASN A 60 -13.097 16.144 5.024 1.00 30.02 H new ATOM 0 HA ASN A 60 -10.544 15.203 4.474 1.00 54.02 H new ATOM 0 HB2 ASN A 60 -10.704 13.176 5.549 1.00 30.13 H new ATOM 0 HB3 ASN A 60 -12.451 13.108 5.426 1.00 30.13 H new ATOM 0 HD21 ASN A 60 -12.562 11.133 2.709 1.00 31.31 H new ATOM 0 HD22 ASN A 60 -13.390 12.132 3.908 1.00 31.31 H new ATOM 127 N LEU A 61 -13.502 15.188 3.153 1.00 14.33 N ATOM 128 CA LEU A 61 -14.272 15.454 1.977 1.00 42.00 C ATOM 129 C LEU A 61 -14.228 16.947 1.718 1.00 72.32 C ATOM 130 O LEU A 61 -14.016 17.728 2.655 1.00 62.35 O ATOM 131 CB LEU A 61 -15.711 15.031 2.235 1.00 33.21 C ATOM 132 CG LEU A 61 -15.908 13.599 2.709 1.00 44.42 C ATOM 133 CD1 LEU A 61 -17.332 13.399 3.143 1.00 42.23 C ATOM 134 CD2 LEU A 61 -15.542 12.607 1.619 1.00 2.15 C ATOM 0 H LEU A 61 -14.061 15.114 4.003 1.00 14.33 H new ATOM 0 HA LEU A 61 -13.877 14.910 1.119 1.00 42.00 H new ATOM 0 HB2 LEU A 61 -16.138 15.702 2.980 1.00 33.21 H new ATOM 0 HB3 LEU A 61 -16.281 15.171 1.316 1.00 33.21 H new ATOM 0 HG LEU A 61 -15.247 13.422 3.557 1.00 44.42 H new ATOM 0 HD11 LEU A 61 -17.468 12.372 3.482 1.00 42.23 H new ATOM 0 HD12 LEU A 61 -17.563 14.084 3.959 1.00 42.23 H new ATOM 0 HD13 LEU A 61 -17.999 13.596 2.304 1.00 42.23 H new ATOM 0 HD21 LEU A 61 -15.692 11.592 1.986 1.00 2.15 H new ATOM 0 HD22 LEU A 61 -16.174 12.775 0.747 1.00 2.15 H new ATOM 0 HD23 LEU A 61 -14.497 12.741 1.341 1.00 2.15 H new ATOM 146 N PRO A 62 -14.423 17.370 0.467 1.00 54.01 N ATOM 147 CA PRO A 62 -14.431 18.773 0.118 1.00 31.21 C ATOM 148 C PRO A 62 -15.659 19.477 0.699 1.00 53.43 C ATOM 149 O PRO A 62 -16.664 18.827 1.053 1.00 55.55 O ATOM 150 CB PRO A 62 -14.476 18.764 -1.413 1.00 63.32 C ATOM 151 CG PRO A 62 -15.060 17.452 -1.766 1.00 64.31 C ATOM 152 CD PRO A 62 -14.662 16.510 -0.687 1.00 64.54 C ATOM 0 HA PRO A 62 -13.569 19.311 0.513 1.00 31.21 H new ATOM 0 HB2 PRO A 62 -15.084 19.584 -1.796 1.00 63.32 H new ATOM 0 HB3 PRO A 62 -13.479 18.881 -1.839 1.00 63.32 H new ATOM 0 HG2 PRO A 62 -16.145 17.518 -1.843 1.00 64.31 H new ATOM 0 HG3 PRO A 62 -14.692 17.111 -2.734 1.00 64.31 H new ATOM 0 HD2 PRO A 62 -15.447 15.781 -0.485 1.00 64.54 H new ATOM 0 HD3 PRO A 62 -13.768 15.949 -0.958 1.00 64.54 H new ATOM 160 N LEU A 63 -15.589 20.780 0.753 1.00 10.15 N ATOM 161 CA LEU A 63 -16.627 21.626 1.352 1.00 45.34 C ATOM 162 C LEU A 63 -17.971 21.422 0.714 1.00 25.12 C ATOM 163 O LEU A 63 -18.977 21.372 1.411 1.00 10.21 O ATOM 164 CB LEU A 63 -16.253 23.125 1.319 1.00 21.05 C ATOM 165 CG LEU A 63 -15.315 23.644 2.417 1.00 51.13 C ATOM 166 CD1 LEU A 63 -15.968 23.505 3.779 1.00 74.54 C ATOM 167 CD2 LEU A 63 -13.971 22.936 2.391 1.00 54.51 C ATOM 0 H LEU A 63 -14.801 21.308 0.379 1.00 10.15 H new ATOM 0 HA LEU A 63 -16.694 21.312 2.394 1.00 45.34 H new ATOM 0 HB2 LEU A 63 -15.791 23.336 0.354 1.00 21.05 H new ATOM 0 HB3 LEU A 63 -17.176 23.703 1.364 1.00 21.05 H new ATOM 0 HG LEU A 63 -15.130 24.700 2.222 1.00 51.13 H new ATOM 0 HD11 LEU A 63 -15.290 23.877 4.547 1.00 74.54 H new ATOM 0 HD12 LEU A 63 -16.892 24.082 3.800 1.00 74.54 H new ATOM 0 HD13 LEU A 63 -16.191 22.455 3.970 1.00 74.54 H new ATOM 0 HD21 LEU A 63 -13.336 23.332 3.183 1.00 54.51 H new ATOM 0 HD22 LEU A 63 -14.120 21.867 2.545 1.00 54.51 H new ATOM 0 HD23 LEU A 63 -13.492 23.100 1.426 1.00 54.51 H new ATOM 179 N TRP A 64 -17.990 21.258 -0.595 1.00 51.12 N ATOM 180 CA TRP A 64 -19.242 21.066 -1.313 1.00 53.33 C ATOM 181 C TRP A 64 -19.973 19.786 -0.889 1.00 50.02 C ATOM 182 O TRP A 64 -21.200 19.758 -0.864 1.00 52.24 O ATOM 183 CB TRP A 64 -19.074 21.191 -2.841 1.00 12.11 C ATOM 184 CG TRP A 64 -18.080 20.259 -3.453 1.00 31.11 C ATOM 185 CD1 TRP A 64 -16.764 20.504 -3.686 1.00 10.31 C ATOM 186 CD2 TRP A 64 -18.336 18.948 -3.936 1.00 73.43 C ATOM 187 NE1 TRP A 64 -16.181 19.416 -4.271 1.00 34.01 N ATOM 188 CE2 TRP A 64 -17.128 18.443 -4.433 1.00 71.25 C ATOM 189 CE3 TRP A 64 -19.474 18.150 -3.985 1.00 12.13 C ATOM 190 CZ2 TRP A 64 -17.019 17.176 -4.975 1.00 60.33 C ATOM 191 CZ3 TRP A 64 -19.374 16.888 -4.532 1.00 1.32 C ATOM 192 CH2 TRP A 64 -18.150 16.411 -5.019 1.00 32.22 C ATOM 0 H TRP A 64 -17.157 21.253 -1.184 1.00 51.12 H new ATOM 0 HA TRP A 64 -19.894 21.889 -1.020 1.00 53.33 H new ATOM 0 HB2 TRP A 64 -20.043 21.022 -3.311 1.00 12.11 H new ATOM 0 HB3 TRP A 64 -18.780 22.214 -3.075 1.00 12.11 H new ATOM 0 HD1 TRP A 64 -16.254 21.424 -3.444 1.00 10.31 H new ATOM 0 HE1 TRP A 64 -15.201 19.342 -4.542 1.00 34.01 H new ATOM 0 HE3 TRP A 64 -20.417 18.511 -3.602 1.00 12.13 H new ATOM 0 HZ2 TRP A 64 -16.076 16.805 -5.349 1.00 60.33 H new ATOM 0 HZ3 TRP A 64 -20.251 16.259 -4.586 1.00 1.32 H new ATOM 0 HH2 TRP A 64 -18.099 15.417 -5.438 1.00 32.22 H new ATOM 203 N LYS A 65 -19.221 18.763 -0.491 1.00 4.01 N ATOM 204 CA LYS A 65 -19.819 17.529 -0.001 1.00 41.24 C ATOM 205 C LYS A 65 -20.346 17.737 1.391 1.00 73.33 C ATOM 206 O LYS A 65 -21.412 17.251 1.754 1.00 62.12 O ATOM 207 CB LYS A 65 -18.825 16.380 0.009 1.00 71.23 C ATOM 208 CG LYS A 65 -18.456 15.893 -1.359 1.00 12.24 C ATOM 209 CD LYS A 65 -17.745 14.571 -1.283 1.00 1.11 C ATOM 210 CE LYS A 65 -17.555 13.978 -2.672 1.00 10.11 C ATOM 211 NZ LYS A 65 -16.959 12.636 -2.644 1.00 24.45 N1+ ATOM 0 H LYS A 65 -18.201 18.766 -0.499 1.00 4.01 H new ATOM 0 HA LYS A 65 -20.631 17.268 -0.679 1.00 41.24 H new ATOM 0 HB2 LYS A 65 -17.921 16.698 0.528 1.00 71.23 H new ATOM 0 HB3 LYS A 65 -19.246 15.552 0.579 1.00 71.23 H new ATOM 0 HG2 LYS A 65 -19.354 15.793 -1.969 1.00 12.24 H new ATOM 0 HG3 LYS A 65 -17.817 16.627 -1.851 1.00 12.24 H new ATOM 0 HD2 LYS A 65 -16.775 14.702 -0.803 1.00 1.11 H new ATOM 0 HD3 LYS A 65 -18.317 13.881 -0.663 1.00 1.11 H new ATOM 0 HE2 LYS A 65 -18.520 13.931 -3.177 1.00 10.11 H new ATOM 0 HE3 LYS A 65 -16.920 14.640 -3.260 1.00 10.11 H new ATOM 0 HZ1 LYS A 65 -16.853 12.283 -3.616 1.00 24.45 H new ATOM 0 HZ2 LYS A 65 -16.025 12.680 -2.188 1.00 24.45 H new ATOM 0 HZ3 LYS A 65 -17.576 11.993 -2.107 1.00 24.45 H new ATOM 225 N GLN A 66 -19.618 18.525 2.142 1.00 65.03 N ATOM 226 CA GLN A 66 -19.933 18.814 3.535 1.00 30.42 C ATOM 227 C GLN A 66 -21.250 19.576 3.676 1.00 33.33 C ATOM 228 O GLN A 66 -21.903 19.529 4.722 1.00 10.12 O ATOM 229 CB GLN A 66 -18.799 19.598 4.181 1.00 10.43 C ATOM 230 CG GLN A 66 -17.501 18.821 4.301 1.00 45.04 C ATOM 231 CD GLN A 66 -16.394 19.649 4.906 1.00 15.23 C ATOM 232 OE1 GLN A 66 -16.643 20.562 5.698 1.00 70.21 O ATOM 233 NE2 GLN A 66 -15.179 19.346 4.554 1.00 1.42 N ATOM 0 H GLN A 66 -18.777 18.994 1.807 1.00 65.03 H new ATOM 0 HA GLN A 66 -20.049 17.860 4.049 1.00 30.42 H new ATOM 0 HB2 GLN A 66 -18.617 20.501 3.598 1.00 10.43 H new ATOM 0 HB3 GLN A 66 -19.112 19.918 5.175 1.00 10.43 H new ATOM 0 HG2 GLN A 66 -17.666 17.935 4.914 1.00 45.04 H new ATOM 0 HG3 GLN A 66 -17.195 18.474 3.314 1.00 45.04 H new ATOM 0 HE21 GLN A 66 -15.014 18.584 3.896 1.00 1.42 H new ATOM 0 HE22 GLN A 66 -14.392 19.870 4.936 1.00 1.42 H new ATOM 242 N GLN A 67 -21.652 20.244 2.622 1.00 33.52 N ATOM 243 CA GLN A 67 -22.875 21.020 2.658 1.00 42.22 C ATOM 244 C GLN A 67 -24.062 20.161 2.266 1.00 30.03 C ATOM 245 O GLN A 67 -25.195 20.582 2.390 1.00 24.33 O ATOM 246 CB GLN A 67 -22.796 22.232 1.713 1.00 4.14 C ATOM 247 CG GLN A 67 -21.512 23.033 1.831 1.00 63.41 C ATOM 248 CD GLN A 67 -21.172 23.439 3.252 1.00 72.22 C ATOM 249 OE1 GLN A 67 -22.048 23.682 4.087 1.00 71.31 O ATOM 250 NE2 GLN A 67 -19.906 23.458 3.547 1.00 23.43 N ATOM 0 H GLN A 67 -21.155 20.268 1.731 1.00 33.52 H new ATOM 0 HA GLN A 67 -23.003 21.378 3.680 1.00 42.22 H new ATOM 0 HB2 GLN A 67 -22.900 21.884 0.685 1.00 4.14 H new ATOM 0 HB3 GLN A 67 -23.641 22.890 1.914 1.00 4.14 H new ATOM 0 HG2 GLN A 67 -20.689 22.445 1.424 1.00 63.41 H new ATOM 0 HG3 GLN A 67 -21.597 23.930 1.217 1.00 63.41 H new ATOM 0 HE21 GLN A 67 -19.212 23.251 2.829 1.00 23.43 H new ATOM 0 HE22 GLN A 67 -19.607 23.679 4.497 1.00 23.43 H new ATOM 259 N ASN A 68 -23.797 18.954 1.794 1.00 13.54 N ATOM 260 CA ASN A 68 -24.875 18.087 1.292 1.00 34.14 C ATOM 261 C ASN A 68 -25.079 16.875 2.134 1.00 12.00 C ATOM 262 O ASN A 68 -26.161 16.268 2.140 1.00 4.24 O ATOM 263 CB ASN A 68 -24.608 17.654 -0.147 1.00 12.52 C ATOM 264 CG ASN A 68 -24.616 18.789 -1.130 1.00 1.53 C ATOM 265 OD1 ASN A 68 -25.355 19.760 -0.986 1.00 65.25 O ATOM 266 ND2 ASN A 68 -23.775 18.695 -2.124 1.00 44.11 N ATOM 0 H ASN A 68 -22.863 18.548 1.744 1.00 13.54 H new ATOM 0 HA ASN A 68 -25.784 18.687 1.335 1.00 34.14 H new ATOM 0 HB2 ASN A 68 -23.641 17.152 -0.193 1.00 12.52 H new ATOM 0 HB3 ASN A 68 -25.361 16.923 -0.443 1.00 12.52 H new ATOM 0 HD21 ASN A 68 -23.716 19.444 -2.814 1.00 44.11 H new ATOM 0 HD22 ASN A 68 -23.177 17.873 -2.210 1.00 44.11 H new ATOM 273 N LEU A 69 -24.080 16.522 2.833 1.00 61.05 N ATOM 274 CA LEU A 69 -24.101 15.314 3.608 1.00 20.13 C ATOM 275 C LEU A 69 -24.766 15.488 4.948 1.00 23.20 C ATOM 276 O LEU A 69 -24.867 16.606 5.485 1.00 35.11 O ATOM 277 CB LEU A 69 -22.714 14.693 3.741 1.00 73.33 C ATOM 278 CG LEU A 69 -22.085 14.207 2.431 1.00 63.45 C ATOM 279 CD1 LEU A 69 -20.746 13.571 2.700 1.00 33.33 C ATOM 280 CD2 LEU A 69 -23.004 13.227 1.711 1.00 2.43 C ATOM 0 H LEU A 69 -23.211 17.052 2.897 1.00 61.05 H new ATOM 0 HA LEU A 69 -24.718 14.610 3.049 1.00 20.13 H new ATOM 0 HB2 LEU A 69 -22.048 15.427 4.194 1.00 73.33 H new ATOM 0 HB3 LEU A 69 -22.776 13.850 4.430 1.00 73.33 H new ATOM 0 HG LEU A 69 -21.941 15.071 1.783 1.00 63.45 H new ATOM 0 HD11 LEU A 69 -20.310 13.230 1.761 1.00 33.33 H new ATOM 0 HD12 LEU A 69 -20.083 14.301 3.164 1.00 33.33 H new ATOM 0 HD13 LEU A 69 -20.875 12.721 3.370 1.00 33.33 H new ATOM 0 HD21 LEU A 69 -22.532 12.899 0.785 1.00 2.43 H new ATOM 0 HD22 LEU A 69 -23.188 12.364 2.350 1.00 2.43 H new ATOM 0 HD23 LEU A 69 -23.950 13.717 1.482 1.00 2.43 H new