USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 40 HIS : no HD1:sc= -0.32 K(o=-0.32,f=-4.3!) USER MOD Single : A 41 ASN : amide:sc= -0.106 K(o=-0.11,f=-1.7!) USER MOD Single : A 44 GLN : amide:sc= -0.0153 K(o=-0.015,f=-1.7!) USER MOD Single : A 45 HIS : no HE2:sc= -1.85! C(o=-1.8!,f=-10!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00705 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 14.144 -4.824 2.822 1.00 0.00 N ATOM 66 CA ILE A 37 13.001 -4.882 3.780 1.00 0.00 C ATOM 67 C ILE A 37 11.829 -4.046 3.256 1.00 0.00 C ATOM 68 O ILE A 37 10.742 -4.074 3.798 1.00 0.00 O ATOM 69 CB ILE A 37 13.540 -4.297 5.089 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.624 -2.772 4.982 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.935 -4.864 5.366 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.976 -2.184 6.349 1.00 0.00 C ATOM 0 HA ILE A 37 12.630 -5.898 3.916 1.00 0.00 H new ATOM 0 HB ILE A 37 12.867 -4.564 5.904 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.378 -2.489 4.247 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.673 -2.368 4.634 1.00 0.00 H new ATOM 0 HG21 ILE A 37 15.319 -4.448 6.297 1.00 0.00 H new ATOM 0 HG22 ILE A 37 14.877 -5.949 5.450 1.00 0.00 H new ATOM 0 HG23 ILE A 37 15.604 -4.599 4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.036 -1.098 6.274 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.206 -2.456 7.071 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.937 -2.578 6.678 1.00 0.00 H new ATOM 84 N TRP A 38 12.046 -3.301 2.208 1.00 0.00 N ATOM 85 CA TRP A 38 10.949 -2.458 1.650 1.00 0.00 C ATOM 86 C TRP A 38 9.782 -3.334 1.186 1.00 0.00 C ATOM 87 O TRP A 38 8.637 -2.930 1.225 1.00 0.00 O ATOM 88 CB TRP A 38 11.580 -1.735 0.459 1.00 0.00 C ATOM 89 CG TRP A 38 10.579 -0.809 -0.153 1.00 0.00 C ATOM 90 CD1 TRP A 38 10.300 0.437 0.292 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.722 -1.034 -1.310 1.00 0.00 C ATOM 92 NE1 TRP A 38 9.327 0.995 -0.520 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.938 0.126 -1.522 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.551 -2.118 -2.188 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.018 0.206 -2.568 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.625 -2.041 -3.242 1.00 0.00 C ATOM 97 CH2 TRP A 38 7.860 -0.882 -3.430 1.00 0.00 C ATOM 0 H TRP A 38 12.936 -3.239 1.713 1.00 0.00 H new ATOM 0 HA TRP A 38 10.546 -1.765 2.388 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.457 -1.175 0.784 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.920 -2.460 -0.281 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.761 0.918 1.142 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.944 1.932 -0.394 1.00 0.00 H new ATOM 0 HE3 TRP A 38 10.135 -3.016 -2.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.432 1.102 -2.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.502 -2.880 -3.911 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.149 -0.830 -4.241 1.00 0.00 H new ATOM 108 N LEU A 39 10.061 -4.531 0.745 1.00 0.00 N ATOM 109 CA LEU A 39 8.964 -5.427 0.277 1.00 0.00 C ATOM 110 C LEU A 39 7.929 -5.623 1.386 1.00 0.00 C ATOM 111 O LEU A 39 6.744 -5.725 1.133 1.00 0.00 O ATOM 112 CB LEU A 39 9.644 -6.753 -0.058 1.00 0.00 C ATOM 113 CG LEU A 39 8.621 -7.706 -0.681 1.00 0.00 C ATOM 114 CD1 LEU A 39 8.242 -7.206 -2.076 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.227 -9.106 -0.789 1.00 0.00 C ATOM 0 H LEU A 39 10.999 -4.927 0.689 1.00 0.00 H new ATOM 0 HA LEU A 39 8.436 -5.012 -0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.470 -6.586 -0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.067 -7.195 0.844 1.00 0.00 H new ATOM 0 HG LEU A 39 7.731 -7.743 -0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.514 -7.884 -2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.810 -6.208 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.133 -7.169 -2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.498 -9.785 -1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.118 -9.070 -1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.497 -9.463 0.205 1.00 0.00 H new ATOM 127 N HIS A 40 8.365 -5.675 2.612 1.00 0.00 N ATOM 128 CA HIS A 40 7.404 -5.864 3.738 1.00 0.00 C ATOM 129 C HIS A 40 6.402 -4.708 3.772 1.00 0.00 C ATOM 130 O HIS A 40 5.249 -4.882 4.112 1.00 0.00 O ATOM 131 CB HIS A 40 8.269 -5.872 4.999 1.00 0.00 C ATOM 132 CG HIS A 40 9.183 -7.065 4.964 1.00 0.00 C ATOM 133 ND1 HIS A 40 10.443 -7.013 4.392 1.00 0.00 N ATOM 134 CD2 HIS A 40 9.030 -8.351 5.420 1.00 0.00 C ATOM 135 CE1 HIS A 40 10.996 -8.233 4.517 1.00 0.00 C ATOM 136 NE2 HIS A 40 10.177 -9.087 5.137 1.00 0.00 N ATOM 0 H HIS A 40 9.344 -5.595 2.886 1.00 0.00 H new ATOM 0 HA HIS A 40 6.824 -6.781 3.641 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.853 -4.953 5.060 1.00 0.00 H new ATOM 0 HB3 HIS A 40 7.638 -5.908 5.887 1.00 0.00 H new ATOM 0 HD2 HIS A 40 8.153 -8.733 5.922 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.982 -8.491 4.160 1.00 0.00 H new ATOM 0 HE2 HIS A 40 10.354 -10.067 5.356 1.00 0.00 H new ATOM 144 N ASN A 41 6.833 -3.530 3.413 1.00 0.00 N ATOM 145 CA ASN A 41 5.905 -2.363 3.414 1.00 0.00 C ATOM 146 C ASN A 41 4.647 -2.695 2.604 1.00 0.00 C ATOM 147 O ASN A 41 3.544 -2.348 2.978 1.00 0.00 O ATOM 148 CB ASN A 41 6.694 -1.235 2.747 1.00 0.00 C ATOM 149 CG ASN A 41 7.815 -0.774 3.681 1.00 0.00 C ATOM 150 OD1 ASN A 41 7.748 -0.979 4.877 1.00 0.00 O ATOM 151 ND2 ASN A 41 8.851 -0.157 3.182 1.00 0.00 N ATOM 0 H ASN A 41 7.788 -3.325 3.119 1.00 0.00 H new ATOM 0 HA ASN A 41 5.575 -2.091 4.417 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.113 -1.580 1.802 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.032 -0.400 2.517 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.604 0.153 3.796 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.907 0.015 2.178 1.00 0.00 H new ATOM 158 N LEU A 42 4.809 -3.369 1.497 1.00 0.00 N ATOM 159 CA LEU A 42 3.626 -3.730 0.661 1.00 0.00 C ATOM 160 C LEU A 42 2.638 -4.563 1.479 1.00 0.00 C ATOM 161 O LEU A 42 1.440 -4.407 1.366 1.00 0.00 O ATOM 162 CB LEU A 42 4.196 -4.557 -0.493 1.00 0.00 C ATOM 163 CG LEU A 42 4.866 -3.629 -1.509 1.00 0.00 C ATOM 164 CD1 LEU A 42 6.268 -3.262 -1.020 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.969 -4.342 -2.858 1.00 0.00 C ATOM 0 H LEU A 42 5.709 -3.685 1.135 1.00 0.00 H new ATOM 0 HA LEU A 42 3.086 -2.852 0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.919 -5.279 -0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.400 -5.125 -0.974 1.00 0.00 H new ATOM 0 HG LEU A 42 4.271 -2.722 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.744 -2.601 -1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.197 -2.755 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.863 -4.168 -0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.446 -3.682 -3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.564 -5.248 -2.746 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.971 -4.604 -3.208 1.00 0.00 H new ATOM 177 N GLY A 43 3.131 -5.444 2.305 1.00 0.00 N ATOM 178 CA GLY A 43 2.215 -6.281 3.128 1.00 0.00 C ATOM 179 C GLY A 43 1.293 -5.374 3.942 1.00 0.00 C ATOM 180 O GLY A 43 0.268 -5.797 4.437 1.00 0.00 O ATOM 0 H GLY A 43 4.126 -5.620 2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.625 -6.935 2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.791 -6.924 3.793 1.00 0.00 H new ATOM 184 N GLN A 44 1.651 -4.127 4.086 1.00 0.00 N ATOM 185 CA GLN A 44 0.796 -3.190 4.869 1.00 0.00 C ATOM 186 C GLN A 44 -0.285 -2.582 3.973 1.00 0.00 C ATOM 187 O GLN A 44 -1.360 -2.243 4.423 1.00 0.00 O ATOM 188 CB GLN A 44 1.749 -2.102 5.363 1.00 0.00 C ATOM 189 CG GLN A 44 2.759 -2.708 6.339 1.00 0.00 C ATOM 190 CD GLN A 44 3.791 -1.645 6.724 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.957 -0.663 6.028 1.00 0.00 O ATOM 192 NE2 GLN A 44 4.496 -1.799 7.811 1.00 0.00 N ATOM 0 H GLN A 44 2.499 -3.717 3.695 1.00 0.00 H new ATOM 0 HA GLN A 44 0.284 -3.691 5.691 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.270 -1.650 4.519 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.187 -1.307 5.853 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.247 -3.074 7.229 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.255 -3.564 5.882 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.358 -2.623 8.396 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.186 -1.095 8.076 1.00 0.00 H new ATOM 201 N HIS A 45 -0.003 -2.435 2.707 1.00 0.00 N ATOM 202 CA HIS A 45 -1.012 -1.840 1.783 1.00 0.00 C ATOM 203 C HIS A 45 -2.280 -2.705 1.749 1.00 0.00 C ATOM 204 O HIS A 45 -3.367 -2.216 1.512 1.00 0.00 O ATOM 205 CB HIS A 45 -0.311 -1.786 0.410 1.00 0.00 C ATOM 206 CG HIS A 45 -0.725 -2.951 -0.454 1.00 0.00 C ATOM 207 ND1 HIS A 45 -0.494 -4.266 -0.083 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.359 -3.010 -1.670 1.00 0.00 C ATOM 209 CE1 HIS A 45 -0.983 -5.055 -1.058 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.521 -4.340 -2.050 1.00 0.00 N ATOM 0 H HIS A 45 0.881 -2.701 2.273 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.338 -0.848 2.096 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.558 -0.850 -0.092 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.770 -1.798 0.549 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.037 -4.579 0.773 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.683 -2.155 -2.245 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.945 -6.134 -1.040 1.00 0.00 H new ATOM 218 N ILE A 46 -2.150 -3.982 1.987 1.00 0.00 N ATOM 219 CA ILE A 46 -3.356 -4.860 1.968 1.00 0.00 C ATOM 220 C ILE A 46 -4.384 -4.343 2.972 1.00 0.00 C ATOM 221 O ILE A 46 -5.569 -4.307 2.705 1.00 0.00 O ATOM 222 CB ILE A 46 -2.853 -6.240 2.387 1.00 0.00 C ATOM 223 CG1 ILE A 46 -4.021 -7.230 2.390 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.256 -6.155 3.792 1.00 0.00 C ATOM 225 CD1 ILE A 46 -3.483 -8.658 2.281 1.00 0.00 C ATOM 0 H ILE A 46 -1.269 -4.453 2.192 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.837 -4.884 0.990 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.091 -6.579 1.685 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.603 -7.119 3.305 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.692 -7.019 1.558 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.896 -7.138 4.094 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.426 -5.449 3.792 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.020 -5.817 4.492 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -4.315 -9.362 2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.920 -8.765 1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.830 -8.866 3.128 1.00 0.00 H new ATOM 237 N TYR A 47 -3.934 -3.937 4.127 1.00 0.00 N ATOM 238 CA TYR A 47 -4.879 -3.416 5.156 1.00 0.00 C ATOM 239 C TYR A 47 -5.727 -2.292 4.562 1.00 0.00 C ATOM 240 O TYR A 47 -6.904 -2.173 4.839 1.00 0.00 O ATOM 241 CB TYR A 47 -3.988 -2.884 6.280 1.00 0.00 C ATOM 242 CG TYR A 47 -4.849 -2.455 7.443 1.00 0.00 C ATOM 243 CD1 TYR A 47 -5.244 -3.392 8.405 1.00 0.00 C ATOM 244 CD2 TYR A 47 -5.256 -1.120 7.559 1.00 0.00 C ATOM 245 CE1 TYR A 47 -6.044 -2.995 9.483 1.00 0.00 C ATOM 246 CE2 TYR A 47 -6.056 -0.723 8.637 1.00 0.00 C ATOM 247 CZ TYR A 47 -6.451 -1.661 9.598 1.00 0.00 C ATOM 248 OH TYR A 47 -7.240 -1.268 10.660 1.00 0.00 O ATOM 0 H TYR A 47 -2.952 -3.943 4.403 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.568 -4.181 5.515 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.286 -3.655 6.598 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.396 -2.042 5.922 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.931 -4.422 8.315 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.953 -0.397 6.817 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.347 -3.718 10.226 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -6.368 0.307 8.727 1.00 0.00 H new ATOM 0 HH TYR A 47 -7.431 -0.309 10.589 1.00 0.00 H new ATOM 258 N GLU A 48 -5.136 -1.471 3.742 1.00 0.00 N ATOM 259 CA GLU A 48 -5.900 -0.356 3.118 1.00 0.00 C ATOM 260 C GLU A 48 -7.025 -0.922 2.252 1.00 0.00 C ATOM 261 O GLU A 48 -8.079 -0.331 2.117 1.00 0.00 O ATOM 262 CB GLU A 48 -4.879 0.389 2.259 1.00 0.00 C ATOM 263 CG GLU A 48 -3.793 0.984 3.158 1.00 0.00 C ATOM 264 CD GLU A 48 -2.801 1.774 2.303 1.00 0.00 C ATOM 265 OE1 GLU A 48 -2.888 1.678 1.090 1.00 0.00 O ATOM 266 OE2 GLU A 48 -1.971 2.460 2.875 1.00 0.00 O ATOM 0 H GLU A 48 -4.153 -1.524 3.476 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.363 0.300 3.855 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.433 -0.291 1.533 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.372 1.180 1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.243 1.635 3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.275 0.190 3.695 1.00 0.00 H new ATOM 273 N THR A 49 -6.813 -2.072 1.667 1.00 0.00 N ATOM 274 CA THR A 49 -7.876 -2.680 0.819 1.00 0.00 C ATOM 275 C THR A 49 -9.151 -2.847 1.643 1.00 0.00 C ATOM 276 O THR A 49 -10.249 -2.656 1.159 1.00 0.00 O ATOM 277 CB THR A 49 -7.321 -4.043 0.401 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.059 -3.866 -0.225 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.290 -4.712 -0.575 1.00 0.00 C ATOM 0 H THR A 49 -5.952 -2.614 1.740 1.00 0.00 H new ATOM 0 HA THR A 49 -8.126 -2.067 -0.047 1.00 0.00 H new ATOM 0 HB THR A 49 -7.204 -4.675 1.281 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.701 -4.738 -0.492 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.894 -5.683 -0.873 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.258 -4.847 -0.092 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.410 -4.083 -1.457 1.00 0.00 H new ATOM 287 N TYR A 50 -9.009 -3.191 2.895 1.00 0.00 N ATOM 288 CA TYR A 50 -10.209 -3.360 3.761 1.00 0.00 C ATOM 289 C TYR A 50 -10.907 -2.012 3.943 1.00 0.00 C ATOM 290 O TYR A 50 -12.118 -1.915 3.896 1.00 0.00 O ATOM 291 CB TYR A 50 -9.666 -3.862 5.100 1.00 0.00 C ATOM 292 CG TYR A 50 -9.112 -5.256 4.934 1.00 0.00 C ATOM 293 CD1 TYR A 50 -9.951 -6.367 5.084 1.00 0.00 C ATOM 294 CD2 TYR A 50 -7.756 -5.438 4.635 1.00 0.00 C ATOM 295 CE1 TYR A 50 -9.434 -7.659 4.934 1.00 0.00 C ATOM 296 CE2 TYR A 50 -7.240 -6.730 4.486 1.00 0.00 C ATOM 297 CZ TYR A 50 -8.079 -7.841 4.636 1.00 0.00 C ATOM 298 OH TYR A 50 -7.568 -9.114 4.489 1.00 0.00 O ATOM 0 H TYR A 50 -8.114 -3.362 3.354 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.937 -4.050 3.334 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.887 -3.191 5.462 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -10.459 -3.862 5.848 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -10.997 -6.227 5.315 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.109 -4.581 4.519 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -10.081 -8.516 5.048 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.194 -6.870 4.255 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.611 -9.061 4.283 1.00 0.00 H new