USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 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= -0.06 K(o=-0.06,f=-3.8) USER MOD Single : A 41 ASN : amide:sc= -0.0736 K(o=-0.074,f=-2.2!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 45 HIS : no HD1:sc= -7.43! C(o=-7.4!,f=-9.9!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 13.630 -6.686 3.403 1.00 0.00 N ATOM 66 CA ILE A 37 12.403 -6.534 4.241 1.00 0.00 C ATOM 67 C ILE A 37 11.460 -5.504 3.615 1.00 0.00 C ATOM 68 O ILE A 37 10.387 -5.243 4.120 1.00 0.00 O ATOM 69 CB ILE A 37 12.903 -6.055 5.607 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.281 -4.574 5.531 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.129 -6.874 6.019 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.567 -4.048 6.939 1.00 0.00 C ATOM 0 HA ILE A 37 11.843 -7.465 4.323 1.00 0.00 H new ATOM 0 HB ILE A 37 12.112 -6.187 6.345 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.158 -4.444 4.897 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.471 -4.004 5.076 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.485 -6.533 6.991 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.858 -7.928 6.081 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.918 -6.745 5.278 1.00 0.00 H new ATOM 0 HD11 ILE A 37 13.836 -2.993 6.886 1.00 0.00 H new ATOM 0 HD12 ILE A 37 12.678 -4.165 7.559 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.391 -4.611 7.377 1.00 0.00 H new ATOM 84 N TRP A 38 11.852 -4.918 2.518 1.00 0.00 N ATOM 85 CA TRP A 38 10.978 -3.906 1.860 1.00 0.00 C ATOM 86 C TRP A 38 9.634 -4.535 1.484 1.00 0.00 C ATOM 87 O TRP A 38 8.605 -3.888 1.509 1.00 0.00 O ATOM 88 CB TRP A 38 11.741 -3.480 0.607 1.00 0.00 C ATOM 89 CG TRP A 38 10.993 -2.385 -0.085 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.116 -1.066 0.189 1.00 0.00 C ATOM 91 CD2 TRP A 38 10.015 -2.491 -1.160 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.275 -0.355 -0.649 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.576 -1.189 -1.499 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.472 -3.579 -1.868 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.631 -0.973 -2.504 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.521 -3.365 -2.879 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.102 -2.066 -3.196 1.00 0.00 C ATOM 0 H TRP A 38 12.740 -5.096 2.048 1.00 0.00 H new ATOM 0 HA TRP A 38 10.761 -3.060 2.512 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.741 -3.138 0.876 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.864 -4.331 -0.063 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.764 -0.638 0.939 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.183 0.661 -0.640 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.788 -4.584 -1.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.312 0.030 -2.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.110 -4.207 -3.416 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.370 -1.909 -3.975 1.00 0.00 H new ATOM 108 N LEU A 39 9.634 -5.792 1.133 1.00 0.00 N ATOM 109 CA LEU A 39 8.355 -6.460 0.755 1.00 0.00 C ATOM 110 C LEU A 39 7.310 -6.262 1.854 1.00 0.00 C ATOM 111 O LEU A 39 6.138 -6.089 1.586 1.00 0.00 O ATOM 112 CB LEU A 39 8.705 -7.942 0.608 1.00 0.00 C ATOM 113 CG LEU A 39 7.480 -8.707 0.105 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.236 -8.365 -1.366 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.723 -10.210 0.246 1.00 0.00 C ATOM 0 H LEU A 39 10.463 -6.385 1.091 1.00 0.00 H new ATOM 0 HA LEU A 39 7.933 -6.050 -0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.534 -8.064 -0.089 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.032 -8.346 1.566 1.00 0.00 H new ATOM 0 HG LEU A 39 6.608 -8.424 0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.363 -8.909 -1.726 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.062 -7.294 -1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.109 -8.648 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.850 -10.755 -0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.595 -10.494 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.898 -10.454 1.294 1.00 0.00 H new ATOM 127 N HIS A 40 7.727 -6.279 3.088 1.00 0.00 N ATOM 128 CA HIS A 40 6.756 -6.085 4.201 1.00 0.00 C ATOM 129 C HIS A 40 6.037 -4.748 4.027 1.00 0.00 C ATOM 130 O HIS A 40 4.866 -4.617 4.322 1.00 0.00 O ATOM 131 CB HIS A 40 7.605 -6.082 5.473 1.00 0.00 C ATOM 132 CG HIS A 40 8.184 -7.452 5.689 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.416 -7.824 5.177 1.00 0.00 N ATOM 134 CD2 HIS A 40 7.709 -8.553 6.359 1.00 0.00 C ATOM 135 CE1 HIS A 40 9.640 -9.099 5.542 1.00 0.00 C ATOM 136 NE2 HIS A 40 8.631 -9.591 6.264 1.00 0.00 N ATOM 0 H HIS A 40 8.696 -6.418 3.375 1.00 0.00 H new ATOM 0 HA HIS A 40 5.991 -6.861 4.231 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.405 -5.346 5.388 1.00 0.00 H new ATOM 0 HB3 HIS A 40 6.996 -5.793 6.330 1.00 0.00 H new ATOM 0 HD2 HIS A 40 6.764 -8.605 6.880 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.528 -9.657 5.283 1.00 0.00 H new ATOM 0 HE2 HIS A 40 8.553 -10.527 6.661 1.00 0.00 H new ATOM 144 N ASN A 41 6.729 -3.756 3.538 1.00 0.00 N ATOM 145 CA ASN A 41 6.086 -2.427 3.331 1.00 0.00 C ATOM 146 C ASN A 41 4.809 -2.594 2.506 1.00 0.00 C ATOM 147 O ASN A 41 3.777 -2.030 2.813 1.00 0.00 O ATOM 148 CB ASN A 41 7.117 -1.606 2.560 1.00 0.00 C ATOM 149 CG ASN A 41 6.833 -0.115 2.750 1.00 0.00 C ATOM 150 OD1 ASN A 41 5.904 0.255 3.442 1.00 0.00 O ATOM 151 ND2 ASN A 41 7.598 0.763 2.161 1.00 0.00 N ATOM 0 H ASN A 41 7.712 -3.808 3.273 1.00 0.00 H new ATOM 0 HA ASN A 41 5.805 -1.948 4.269 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.121 -1.843 2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.081 -1.861 1.501 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.417 1.760 2.281 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.377 0.453 1.581 1.00 0.00 H new ATOM 158 N LEU A 42 4.873 -3.373 1.460 1.00 0.00 N ATOM 159 CA LEU A 42 3.666 -3.587 0.612 1.00 0.00 C ATOM 160 C LEU A 42 2.490 -4.033 1.483 1.00 0.00 C ATOM 161 O LEU A 42 1.359 -3.649 1.264 1.00 0.00 O ATOM 162 CB LEU A 42 4.052 -4.700 -0.364 1.00 0.00 C ATOM 163 CG LEU A 42 5.268 -4.272 -1.187 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.543 -5.321 -2.265 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.987 -2.921 -1.850 1.00 0.00 C ATOM 0 H LEU A 42 5.710 -3.871 1.156 1.00 0.00 H new ATOM 0 HA LEU A 42 3.361 -2.678 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.277 -5.615 0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.214 -4.922 -1.025 1.00 0.00 H new ATOM 0 HG LEU A 42 6.137 -4.181 -0.535 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.409 -5.019 -2.854 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.742 -6.283 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.674 -5.409 -2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.854 -2.616 -2.436 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.120 -3.010 -2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.787 -2.173 -1.082 1.00 0.00 H new ATOM 177 N GLY A 43 2.753 -4.842 2.473 1.00 0.00 N ATOM 178 CA GLY A 43 1.659 -5.318 3.364 1.00 0.00 C ATOM 179 C GLY A 43 0.876 -4.120 3.909 1.00 0.00 C ATOM 180 O GLY A 43 -0.231 -4.258 4.388 1.00 0.00 O ATOM 0 H GLY A 43 3.682 -5.194 2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.991 -5.981 2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.075 -5.898 4.188 1.00 0.00 H new ATOM 184 N GLN A 44 1.443 -2.944 3.846 1.00 0.00 N ATOM 185 CA GLN A 44 0.729 -1.744 4.366 1.00 0.00 C ATOM 186 C GLN A 44 -0.381 -1.318 3.402 1.00 0.00 C ATOM 187 O GLN A 44 -1.436 -0.877 3.811 1.00 0.00 O ATOM 188 CB GLN A 44 1.800 -0.659 4.461 1.00 0.00 C ATOM 189 CG GLN A 44 1.194 0.597 5.090 1.00 0.00 C ATOM 190 CD GLN A 44 2.258 1.692 5.179 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.423 1.445 4.938 1.00 0.00 O ATOM 192 NE2 GLN A 44 1.903 2.902 5.516 1.00 0.00 N ATOM 0 H GLN A 44 2.369 -2.764 3.457 1.00 0.00 H new ATOM 0 HA GLN A 44 0.252 -1.936 5.327 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.639 -1.012 5.061 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.191 -0.430 3.470 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.350 0.944 4.493 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.809 0.369 6.084 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.925 3.109 5.718 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.604 3.641 5.577 1.00 0.00 H new ATOM 201 N HIS A 45 -0.152 -1.444 2.125 1.00 0.00 N ATOM 202 CA HIS A 45 -1.196 -1.041 1.141 1.00 0.00 C ATOM 203 C HIS A 45 -2.290 -2.115 1.063 1.00 0.00 C ATOM 204 O HIS A 45 -3.468 -1.817 1.061 1.00 0.00 O ATOM 205 CB HIS A 45 -0.451 -0.894 -0.197 1.00 0.00 C ATOM 206 CG HIS A 45 -0.366 -2.221 -0.906 1.00 0.00 C ATOM 207 ND1 HIS A 45 0.818 -2.935 -0.999 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.309 -2.969 -1.568 1.00 0.00 C ATOM 209 CE1 HIS A 45 0.560 -4.058 -1.694 1.00 0.00 C ATOM 210 NE2 HIS A 45 -0.721 -4.129 -2.065 1.00 0.00 N ATOM 0 H HIS A 45 0.711 -1.808 1.720 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.697 -0.113 1.417 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.966 -0.171 -0.829 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.552 -0.505 -0.020 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.348 -2.699 -1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.299 -4.811 -1.924 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.172 -4.873 -2.598 1.00 0.00 H new ATOM 218 N ILE A 46 -1.907 -3.361 1.004 1.00 0.00 N ATOM 219 CA ILE A 46 -2.920 -4.451 0.932 1.00 0.00 C ATOM 220 C ILE A 46 -3.723 -4.513 2.235 1.00 0.00 C ATOM 221 O ILE A 46 -4.928 -4.668 2.227 1.00 0.00 O ATOM 222 CB ILE A 46 -2.109 -5.735 0.741 1.00 0.00 C ATOM 223 CG1 ILE A 46 -3.056 -6.929 0.623 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.183 -5.938 1.942 1.00 0.00 C ATOM 225 CD1 ILE A 46 -2.309 -8.107 -0.004 1.00 0.00 C ATOM 0 H ILE A 46 -0.935 -3.671 1.003 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.635 -4.297 0.124 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.514 -5.653 -0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.435 -7.206 1.607 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.919 -6.664 0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.606 -6.852 1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.504 -5.089 2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.779 -6.017 2.851 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.982 -8.960 -0.090 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.952 -7.826 -0.995 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.460 -8.376 0.625 1.00 0.00 H new ATOM 237 N TYR A 47 -3.063 -4.389 3.353 1.00 0.00 N ATOM 238 CA TYR A 47 -3.784 -4.439 4.658 1.00 0.00 C ATOM 239 C TYR A 47 -4.916 -3.409 4.679 1.00 0.00 C ATOM 240 O TYR A 47 -5.985 -3.655 5.200 1.00 0.00 O ATOM 241 CB TYR A 47 -2.725 -4.094 5.705 1.00 0.00 C ATOM 242 CG TYR A 47 -3.333 -4.165 7.085 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.370 -5.384 7.772 1.00 0.00 C ATOM 244 CD2 TYR A 47 -3.858 -3.011 7.679 1.00 0.00 C ATOM 245 CE1 TYR A 47 -3.933 -5.450 9.052 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.421 -3.077 8.959 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.458 -4.296 9.646 1.00 0.00 C ATOM 248 OH TYR A 47 -5.013 -4.361 10.907 1.00 0.00 O ATOM 0 H TYR A 47 -2.054 -4.255 3.420 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.240 -5.412 4.842 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.887 -4.786 5.630 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.330 -3.095 5.522 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.964 -6.274 7.314 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.829 -2.070 7.150 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.962 -6.391 9.581 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.827 -2.187 9.417 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.329 -3.472 11.172 1.00 0.00 H new ATOM 258 N GLU A 48 -4.686 -2.258 4.114 1.00 0.00 N ATOM 259 CA GLU A 48 -5.742 -1.207 4.098 1.00 0.00 C ATOM 260 C GLU A 48 -6.955 -1.684 3.296 1.00 0.00 C ATOM 261 O GLU A 48 -8.081 -1.335 3.588 1.00 0.00 O ATOM 262 CB GLU A 48 -5.089 -0.003 3.422 1.00 0.00 C ATOM 263 CG GLU A 48 -4.056 0.614 4.366 1.00 0.00 C ATOM 264 CD GLU A 48 -3.470 1.875 3.726 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.850 2.176 2.607 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.653 2.514 4.366 1.00 0.00 O ATOM 0 H GLU A 48 -3.810 -1.998 3.661 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.102 -0.967 5.099 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.610 -0.310 2.492 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.846 0.736 3.161 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.521 0.860 5.321 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.263 -0.104 4.574 1.00 0.00 H new ATOM 273 N THR A 49 -6.735 -2.482 2.287 1.00 0.00 N ATOM 274 CA THR A 49 -7.878 -2.983 1.470 1.00 0.00 C ATOM 275 C THR A 49 -8.847 -3.774 2.352 1.00 0.00 C ATOM 276 O THR A 49 -10.046 -3.747 2.153 1.00 0.00 O ATOM 277 CB THR A 49 -7.244 -3.895 0.418 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.294 -3.157 -0.338 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.331 -4.437 -0.512 1.00 0.00 C ATOM 0 H THR A 49 -5.815 -2.809 1.993 1.00 0.00 H new ATOM 0 HA THR A 49 -8.449 -2.173 1.015 1.00 0.00 H new ATOM 0 HB THR A 49 -6.745 -4.728 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.886 -3.741 -1.011 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.878 -5.087 -1.261 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.057 -5.005 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.833 -3.606 -1.008 1.00 0.00 H new ATOM 287 N TYR A 50 -8.335 -4.477 3.325 1.00 0.00 N ATOM 288 CA TYR A 50 -9.225 -5.269 4.223 1.00 0.00 C ATOM 289 C TYR A 50 -10.004 -4.332 5.148 1.00 0.00 C ATOM 290 O TYR A 50 -11.177 -4.526 5.400 1.00 0.00 O ATOM 291 CB TYR A 50 -8.281 -6.157 5.037 1.00 0.00 C ATOM 292 CG TYR A 50 -7.723 -7.246 4.152 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.473 -8.403 3.909 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.456 -7.099 3.576 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.955 -9.413 3.090 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.938 -8.110 2.755 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.688 -9.267 2.512 1.00 0.00 C ATOM 298 OH TYR A 50 -6.179 -10.262 1.703 1.00 0.00 O ATOM 0 H TYR A 50 -7.339 -4.538 3.538 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.957 -5.855 3.667 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.469 -5.559 5.451 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.815 -6.597 5.880 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.451 -8.516 4.353 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.877 -6.207 3.764 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.533 -10.306 2.904 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.961 -7.997 2.310 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.290 -10.001 1.383 1.00 0.00 H new