USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -68:sc= 1.34 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -17.199 -3.062 -13.716 1.00 0.00 N ATOM 2 CA GLU A 1 -15.928 -2.311 -13.624 1.00 0.00 C ATOM 3 C GLU A 1 -15.071 -2.911 -12.478 1.00 0.00 C ATOM 4 O GLU A 1 -15.460 -2.860 -11.305 1.00 0.00 O ATOM 5 CB GLU A 1 -16.225 -0.799 -13.439 1.00 0.00 C ATOM 6 CG GLU A 1 -14.979 0.112 -13.521 1.00 0.00 C ATOM 7 CD GLU A 1 -15.303 1.591 -13.306 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.615 2.292 -14.294 1.00 0.00 O ATOM 9 OE2 GLU A 1 -15.247 2.059 -12.148 1.00 0.00 O ATOM 0 H1 GLU A 1 -17.781 -2.667 -14.482 1.00 0.00 H new ATOM 0 H2 GLU A 1 -16.997 -4.063 -13.915 1.00 0.00 H new ATOM 0 H3 GLU A 1 -17.714 -2.985 -12.816 1.00 0.00 H new ATOM 0 HA GLU A 1 -15.351 -2.403 -14.544 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.939 -0.486 -14.200 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -16.705 -0.651 -12.472 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.253 -0.207 -12.773 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.508 -0.013 -14.496 1.00 0.00 H new ATOM 17 N LEU A 2 -13.882 -3.438 -12.831 1.00 0.00 N ATOM 18 CA LEU A 2 -12.895 -3.950 -11.843 1.00 0.00 C ATOM 19 C LEU A 2 -11.923 -2.794 -11.463 1.00 0.00 C ATOM 20 O LEU A 2 -11.009 -2.458 -12.225 1.00 0.00 O ATOM 21 CB LEU A 2 -12.182 -5.193 -12.452 1.00 0.00 C ATOM 22 CG LEU A 2 -11.207 -5.971 -11.522 1.00 0.00 C ATOM 23 CD1 LEU A 2 -11.918 -6.658 -10.339 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.404 -7.012 -12.326 1.00 0.00 C ATOM 0 H LEU A 2 -13.575 -3.523 -13.800 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.371 -4.278 -10.919 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.948 -5.888 -12.798 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.626 -4.868 -13.331 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.529 -5.228 -11.101 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.184 -7.183 -9.729 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.423 -5.907 -9.732 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.650 -7.370 -10.719 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.728 -7.545 -11.658 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.090 -7.721 -12.790 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.826 -6.507 -13.100 1.00 0.00 H new ATOM 36 N LEU A 3 -12.162 -2.175 -10.290 1.00 0.00 N ATOM 37 CA LEU A 3 -11.395 -0.990 -9.817 1.00 0.00 C ATOM 38 C LEU A 3 -11.529 -0.904 -8.273 1.00 0.00 C ATOM 39 O LEU A 3 -12.639 -0.914 -7.730 1.00 0.00 O ATOM 40 CB LEU A 3 -11.883 0.309 -10.542 1.00 0.00 C ATOM 41 CG LEU A 3 -11.172 1.674 -10.285 1.00 0.00 C ATOM 42 CD1 LEU A 3 -11.631 2.386 -8.997 1.00 0.00 C ATOM 43 CD2 LEU A 3 -9.633 1.612 -10.370 1.00 0.00 C ATOM 0 H LEU A 3 -12.889 -2.476 -9.641 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.338 -1.093 -10.064 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.833 0.117 -11.614 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.935 0.442 -10.290 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.504 2.289 -11.121 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.091 3.327 -8.889 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.701 2.586 -9.053 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.426 1.749 -8.136 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.218 2.602 -10.179 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.255 0.910 -9.626 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.337 1.280 -11.365 1.00 0.00 H new ATOM 55 N GLU A 4 -10.380 -0.765 -7.583 1.00 0.00 N ATOM 56 CA GLU A 4 -10.339 -0.454 -6.129 1.00 0.00 C ATOM 57 C GLU A 4 -9.132 0.498 -5.871 1.00 0.00 C ATOM 58 O GLU A 4 -9.330 1.718 -5.861 1.00 0.00 O ATOM 59 CB GLU A 4 -10.418 -1.758 -5.280 1.00 0.00 C ATOM 60 CG GLU A 4 -10.491 -1.532 -3.755 1.00 0.00 C ATOM 61 CD GLU A 4 -10.617 -2.842 -2.973 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.581 -3.495 -2.715 1.00 0.00 O ATOM 63 OE2 GLU A 4 -11.753 -3.225 -2.614 1.00 0.00 O ATOM 0 H GLU A 4 -9.458 -0.863 -8.008 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.218 0.096 -5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.295 -2.326 -5.592 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.545 -2.373 -5.501 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.597 -1.001 -3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.344 -0.893 -3.526 1.00 0.00 H new ATOM 70 N LEU A 5 -7.912 -0.035 -5.634 1.00 0.00 N ATOM 71 CA LEU A 5 -6.735 0.769 -5.196 1.00 0.00 C ATOM 72 C LEU A 5 -5.428 -0.018 -5.517 1.00 0.00 C ATOM 73 O LEU A 5 -5.339 -1.237 -5.324 1.00 0.00 O ATOM 74 CB LEU A 5 -6.867 1.160 -3.689 1.00 0.00 C ATOM 75 CG LEU A 5 -5.833 2.188 -3.138 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.484 3.208 -2.181 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.644 1.505 -2.431 1.00 0.00 C ATOM 0 H LEU A 5 -7.710 -1.029 -5.739 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.693 1.709 -5.746 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.867 1.564 -3.529 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.792 0.250 -3.094 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.454 2.719 -4.011 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.727 3.905 -1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.261 3.759 -2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.925 2.682 -1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.953 2.265 -2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.010 0.914 -1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.127 0.853 -3.136 1.00 0.00 H new ATOM 89 N ASP A 6 -4.410 0.721 -5.992 1.00 0.00 N ATOM 90 CA ASP A 6 -3.082 0.162 -6.402 1.00 0.00 C ATOM 91 C ASP A 6 -1.843 0.742 -5.641 1.00 0.00 C ATOM 92 O ASP A 6 -0.809 0.068 -5.601 1.00 0.00 O ATOM 93 CB ASP A 6 -2.869 0.399 -7.926 1.00 0.00 C ATOM 94 CG ASP A 6 -3.769 -0.425 -8.857 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.875 0.046 -9.201 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.371 -1.545 -9.245 1.00 0.00 O ATOM 0 H ASP A 6 -4.473 1.732 -6.108 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.131 -0.896 -6.143 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.029 1.456 -8.137 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.829 0.180 -8.168 1.00 0.00 H new ATOM 101 N LYS A 7 -1.906 1.985 -5.117 1.00 0.00 N ATOM 102 CA LYS A 7 -0.719 2.849 -4.870 1.00 0.00 C ATOM 103 C LYS A 7 0.329 2.386 -3.795 1.00 0.00 C ATOM 104 O LYS A 7 0.247 1.303 -3.211 1.00 0.00 O ATOM 105 CB LYS A 7 -1.250 4.304 -4.678 1.00 0.00 C ATOM 106 CG LYS A 7 -2.068 4.565 -3.389 1.00 0.00 C ATOM 107 CD LYS A 7 -2.182 6.057 -3.038 1.00 0.00 C ATOM 108 CE LYS A 7 -2.965 6.285 -1.736 1.00 0.00 C ATOM 109 NZ LYS A 7 -2.975 7.711 -1.365 1.00 0.00 N ATOM 0 H LYS A 7 -2.786 2.425 -4.850 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.076 2.771 -5.747 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.398 4.984 -4.688 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.871 4.559 -5.536 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.068 4.149 -3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.602 4.037 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.184 6.483 -2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.675 6.585 -3.854 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.989 5.930 -1.857 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.518 5.700 -0.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.510 7.836 -0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.998 8.041 -1.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.423 8.264 -2.123 1.00 0.00 H new ATOM 123 N TRP A 8 1.361 3.231 -3.621 1.00 0.00 N ATOM 124 CA TRP A 8 2.703 2.833 -3.097 1.00 0.00 C ATOM 125 C TRP A 8 3.038 3.382 -1.669 1.00 0.00 C ATOM 126 O TRP A 8 3.745 2.687 -0.934 1.00 0.00 O ATOM 127 CB TRP A 8 3.868 3.193 -4.090 1.00 0.00 C ATOM 128 CG TRP A 8 3.565 3.536 -5.567 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.281 2.623 -6.607 1.00 0.00 C ATOM 130 CD2 TRP A 8 3.481 4.793 -6.147 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.034 3.282 -7.827 1.00 0.00 N ATOM 132 CE2 TRP A 8 3.170 4.627 -7.519 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.665 6.092 -5.605 1.00 0.00 C ATOM 134 CZ2 TRP A 8 3.061 5.758 -8.366 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.553 7.191 -6.458 1.00 0.00 C ATOM 136 CH2 TRP A 8 3.261 7.027 -7.817 1.00 0.00 C ATOM 0 H TRP A 8 1.297 4.225 -3.840 1.00 0.00 H new ATOM 0 HA TRP A 8 2.630 1.749 -3.007 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.401 4.044 -3.665 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.561 2.351 -4.091 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.256 1.551 -6.482 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.807 2.865 -8.730 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.887 6.227 -4.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.828 5.641 -9.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.694 8.186 -6.062 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.189 7.897 -8.453 1.00 0.00 H new ATOM 147 N ALA A 9 2.590 4.618 -1.328 1.00 0.00 N ATOM 148 CA ALA A 9 2.966 5.426 -0.124 1.00 0.00 C ATOM 149 C ALA A 9 3.707 4.765 1.081 1.00 0.00 C ATOM 150 O ALA A 9 3.079 4.268 2.022 1.00 0.00 O ATOM 151 CB ALA A 9 1.672 6.134 0.336 1.00 0.00 C ATOM 0 H ALA A 9 1.918 5.111 -1.916 1.00 0.00 H new ATOM 0 HA ALA A 9 3.765 6.082 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.883 6.742 1.216 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.302 6.772 -0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.917 5.388 0.583 1.00 0.00 H new ATOM 157 N SER A 10 5.054 4.753 1.013 1.00 0.00 N ATOM 158 CA SER A 10 5.899 3.950 1.938 1.00 0.00 C ATOM 159 C SER A 10 6.485 4.840 3.081 1.00 0.00 C ATOM 160 O SER A 10 5.923 4.821 4.179 1.00 0.00 O ATOM 161 CB SER A 10 6.903 3.103 1.101 1.00 0.00 C ATOM 162 OG SER A 10 7.123 1.832 1.695 1.00 0.00 O ATOM 0 H SER A 10 5.586 5.289 0.328 1.00 0.00 H new ATOM 0 HA SER A 10 5.313 3.217 2.492 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.518 2.973 0.090 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.850 3.636 1.016 1.00 0.00 H new ATOM 0 HG SER A 10 7.606 1.945 2.540 1.00 0.00 H new ATOM 168 N LEU A 11 7.583 5.600 2.842 1.00 0.00 N ATOM 169 CA LEU A 11 8.350 6.382 3.871 1.00 0.00 C ATOM 170 C LEU A 11 8.660 5.607 5.198 1.00 0.00 C ATOM 171 O LEU A 11 7.854 5.599 6.131 1.00 0.00 O ATOM 172 CB LEU A 11 7.946 7.880 4.146 1.00 0.00 C ATOM 173 CG LEU A 11 6.801 8.649 3.426 1.00 0.00 C ATOM 174 CD1 LEU A 11 6.946 8.762 1.897 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.388 8.199 3.844 1.00 0.00 C ATOM 0 H LEU A 11 7.978 5.695 1.906 1.00 0.00 H new ATOM 0 HA LEU A 11 9.284 6.487 3.319 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.719 7.937 5.211 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.849 8.467 3.981 1.00 0.00 H new ATOM 0 HG LEU A 11 6.925 9.667 3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.099 9.315 1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.870 9.287 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.972 7.764 1.459 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.645 8.781 3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.260 7.141 3.614 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.258 8.356 4.915 1.00 0.00 H new ATOM 187 N TRP A 12 9.783 4.873 5.298 1.00 0.00 N ATOM 188 CA TRP A 12 9.786 3.435 4.897 1.00 0.00 C ATOM 189 C TRP A 12 8.507 2.584 5.192 1.00 0.00 C ATOM 190 O TRP A 12 7.819 2.253 4.229 1.00 0.00 O ATOM 191 CB TRP A 12 11.127 2.708 5.262 1.00 0.00 C ATOM 192 CG TRP A 12 11.876 2.128 4.044 1.00 0.00 C ATOM 193 CD1 TRP A 12 13.098 2.620 3.533 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.427 1.214 3.098 1.00 0.00 C ATOM 195 NE1 TRP A 12 13.410 2.057 2.282 1.00 0.00 N ATOM 196 CE2 TRP A 12 12.344 1.212 2.017 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.230 0.454 3.019 1.00 0.00 C ATOM 198 CZ2 TRP A 12 12.044 0.499 0.830 1.00 0.00 C ATOM 199 CZ3 TRP A 12 9.957 -0.243 1.842 1.00 0.00 C ATOM 200 CH2 TRP A 12 10.844 -0.216 0.763 1.00 0.00 C ATOM 0 H TRP A 12 10.677 5.227 5.640 1.00 0.00 H new ATOM 0 HA TRP A 12 9.730 3.505 3.811 1.00 0.00 H new ATOM 0 HB2 TRP A 12 11.781 3.411 5.777 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.912 1.901 5.962 1.00 0.00 H new ATOM 0 HD1 TRP A 12 13.719 3.342 4.042 1.00 0.00 H new ATOM 0 HE1 TRP A 12 14.232 2.231 1.703 1.00 0.00 H new ATOM 0 HE3 TRP A 12 9.545 0.416 3.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.728 0.507 -0.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 9.044 -0.814 1.763 1.00 0.00 H new ATOM 0 HH2 TRP A 12 10.599 -0.757 -0.139 1.00 0.00 H new ATOM 211 N ASN A 13 8.149 2.253 6.451 1.00 0.00 N ATOM 212 CA ASN A 13 6.860 1.555 6.747 1.00 0.00 C ATOM 213 C ASN A 13 5.945 2.471 7.587 1.00 0.00 C ATOM 214 O ASN A 13 6.241 2.725 8.777 1.00 0.00 O ATOM 215 CB ASN A 13 7.046 0.102 7.261 1.00 0.00 C ATOM 216 CG ASN A 13 7.579 -0.110 8.693 1.00 0.00 C ATOM 217 OD1 ASN A 13 8.774 0.010 8.956 1.00 0.00 O ATOM 218 ND2 ASN A 13 6.723 -0.544 9.608 1.00 0.00 N ATOM 219 OXT ASN A 13 4.967 3.014 7.024 1.00 0.00 O ATOM 0 H ASN A 13 8.718 2.450 7.274 1.00 0.00 H new ATOM 0 HA ASN A 13 6.324 1.384 5.813 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.082 -0.401 7.188 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.724 -0.408 6.576 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.053 -0.783 10.543 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.734 -0.639 9.377 1.00 0.00 H new TER 226 ASN A 13