USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 X(o=0,f=-0.013) USER MOD Single : A 41 ASN : amide:sc= -0.0163 K(o=-0.016,f=-1.5!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 45 HIS :FLIP no HD1:sc= -1.59 F(o=-4.1!,f=-1.6) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.197 12.081 -0.542 1.00 0.00 N ATOM 42 CA ARG A 36 2.228 10.713 0.050 1.00 0.00 C ATOM 43 C ARG A 36 0.853 10.053 -0.073 1.00 0.00 C ATOM 44 O ARG A 36 0.741 8.848 -0.188 1.00 0.00 O ATOM 45 CB ARG A 36 2.597 10.921 1.519 1.00 0.00 C ATOM 46 CG ARG A 36 2.486 9.590 2.270 1.00 0.00 C ATOM 47 CD ARG A 36 3.134 8.473 1.447 1.00 0.00 C ATOM 48 NE ARG A 36 2.881 7.230 2.232 1.00 0.00 N ATOM 49 CZ ARG A 36 3.499 7.037 3.366 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.800 7.126 3.423 1.00 0.00 N ATOM 51 NH2 ARG A 36 2.816 6.758 4.443 1.00 0.00 N ATOM 0 HA ARG A 36 2.939 10.061 -0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.612 11.311 1.598 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.935 11.661 1.970 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.974 9.668 3.241 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.438 9.355 2.458 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.695 8.409 0.451 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.202 8.647 1.314 1.00 0.00 H new ATOM 0 HE ARG A 36 2.225 6.531 1.883 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.333 7.346 2.582 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.283 6.975 4.309 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.799 6.691 4.399 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.299 6.607 5.329 1.00 0.00 H new ATOM 65 N ILE A 37 -0.195 10.829 -0.060 1.00 0.00 N ATOM 66 CA ILE A 37 -1.555 10.234 -0.188 1.00 0.00 C ATOM 67 C ILE A 37 -1.586 9.309 -1.401 1.00 0.00 C ATOM 68 O ILE A 37 -2.386 8.398 -1.482 1.00 0.00 O ATOM 69 CB ILE A 37 -2.495 11.424 -0.388 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.366 12.385 0.796 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.937 10.922 -0.484 1.00 0.00 C ATOM 72 CD1 ILE A 37 -2.441 11.597 2.104 1.00 0.00 C ATOM 0 H ILE A 37 -0.169 11.844 0.033 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.843 9.643 0.681 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.229 11.946 -1.307 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.421 12.925 0.738 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.161 13.130 0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.608 11.769 -0.627 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.029 10.240 -1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.202 10.399 0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.349 12.282 2.947 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.397 11.077 2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.630 10.869 2.137 1.00 0.00 H new ATOM 84 N TRP A 38 -0.708 9.530 -2.342 1.00 0.00 N ATOM 85 CA TRP A 38 -0.676 8.654 -3.546 1.00 0.00 C ATOM 86 C TRP A 38 -0.144 7.273 -3.158 1.00 0.00 C ATOM 87 O TRP A 38 -0.575 6.263 -3.676 1.00 0.00 O ATOM 88 CB TRP A 38 0.276 9.344 -4.523 1.00 0.00 C ATOM 89 CG TRP A 38 0.173 8.686 -5.862 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.024 7.744 -6.332 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.818 8.899 -6.909 1.00 0.00 C ATOM 92 NE1 TRP A 38 0.618 7.366 -7.599 1.00 0.00 N ATOM 93 CE2 TRP A 38 -0.513 8.050 -7.998 1.00 0.00 C ATOM 94 CE3 TRP A 38 -1.941 9.738 -7.017 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -1.295 8.034 -9.155 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -2.731 9.726 -8.179 1.00 0.00 C ATOM 97 CH2 TRP A 38 -2.407 8.874 -9.246 1.00 0.00 C ATOM 0 H TRP A 38 -0.014 10.277 -2.328 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.663 8.512 -3.986 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.027 10.402 -4.605 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.300 9.285 -4.154 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.880 7.352 -5.804 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.096 6.668 -8.169 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.198 10.397 -6.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.042 7.377 -9.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.591 10.375 -8.251 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.017 8.868 -10.137 1.00 0.00 H new ATOM 108 N LEU A 39 0.785 7.222 -2.239 1.00 0.00 N ATOM 109 CA LEU A 39 1.332 5.906 -1.810 1.00 0.00 C ATOM 110 C LEU A 39 0.243 5.111 -1.092 1.00 0.00 C ATOM 111 O LEU A 39 0.184 3.900 -1.173 1.00 0.00 O ATOM 112 CB LEU A 39 2.473 6.246 -0.852 1.00 0.00 C ATOM 113 CG LEU A 39 3.231 4.970 -0.484 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.064 4.508 -1.681 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.154 5.251 0.704 1.00 0.00 C ATOM 0 H LEU A 39 1.186 8.034 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 39 1.677 5.299 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.150 6.962 -1.317 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.078 6.718 0.047 1.00 0.00 H new ATOM 0 HG LEU A 39 2.520 4.189 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.604 3.598 -1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.406 4.308 -2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.776 5.288 -1.952 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.695 4.342 0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.865 6.032 0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.560 5.580 1.557 1.00 0.00 H new ATOM 127 N HIS A 40 -0.626 5.790 -0.396 1.00 0.00 N ATOM 128 CA HIS A 40 -1.722 5.085 0.323 1.00 0.00 C ATOM 129 C HIS A 40 -2.595 4.337 -0.684 1.00 0.00 C ATOM 130 O HIS A 40 -3.049 3.237 -0.435 1.00 0.00 O ATOM 131 CB HIS A 40 -2.519 6.190 1.017 1.00 0.00 C ATOM 132 CG HIS A 40 -3.593 5.573 1.872 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.298 4.810 2.991 1.00 0.00 N ATOM 134 CD2 HIS A 40 -4.962 5.594 1.783 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.465 4.407 3.526 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.511 4.858 2.829 1.00 0.00 N ATOM 0 H HIS A 40 -0.624 6.805 -0.294 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.352 4.350 1.038 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.856 6.800 1.631 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.966 6.852 0.275 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.528 6.104 1.017 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.546 3.794 4.411 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.500 4.698 3.022 1.00 0.00 H new ATOM 144 N ASN A 41 -2.823 4.925 -1.825 1.00 0.00 N ATOM 145 CA ASN A 41 -3.653 4.250 -2.860 1.00 0.00 C ATOM 146 C ASN A 41 -3.011 2.918 -3.247 1.00 0.00 C ATOM 147 O ASN A 41 -3.687 1.950 -3.532 1.00 0.00 O ATOM 148 CB ASN A 41 -3.661 5.210 -4.050 1.00 0.00 C ATOM 149 CG ASN A 41 -4.393 6.497 -3.663 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.123 6.526 -2.693 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.226 7.569 -4.387 1.00 0.00 N ATOM 0 H ASN A 41 -2.469 5.846 -2.085 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.662 4.032 -2.511 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.639 5.438 -4.354 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.151 4.743 -4.904 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.709 8.433 -4.139 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.613 7.544 -5.202 1.00 0.00 H new ATOM 158 N LEU A 42 -1.707 2.862 -3.252 1.00 0.00 N ATOM 159 CA LEU A 42 -1.018 1.591 -3.612 1.00 0.00 C ATOM 160 C LEU A 42 -1.479 0.476 -2.674 1.00 0.00 C ATOM 161 O LEU A 42 -1.657 -0.656 -3.077 1.00 0.00 O ATOM 162 CB LEU A 42 0.473 1.877 -3.421 1.00 0.00 C ATOM 163 CG LEU A 42 0.884 3.051 -4.310 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.400 3.244 -4.233 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.480 2.761 -5.757 1.00 0.00 C ATOM 0 H LEU A 42 -1.090 3.641 -3.023 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.236 1.269 -4.630 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.679 2.109 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.059 0.993 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 42 0.385 3.957 -3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.693 4.081 -4.867 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.689 3.451 -3.202 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.900 2.338 -4.575 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.773 3.598 -6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.979 1.854 -6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.600 2.624 -5.813 1.00 0.00 H new ATOM 177 N GLY A 43 -1.685 0.792 -1.424 1.00 0.00 N ATOM 178 CA GLY A 43 -2.145 -0.247 -0.465 1.00 0.00 C ATOM 179 C GLY A 43 -3.392 -0.925 -1.036 1.00 0.00 C ATOM 180 O GLY A 43 -3.695 -2.057 -0.719 1.00 0.00 O ATOM 0 H GLY A 43 -1.554 1.723 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.358 -0.982 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.369 0.204 0.502 1.00 0.00 H new ATOM 184 N GLN A 44 -4.109 -0.240 -1.886 1.00 0.00 N ATOM 185 CA GLN A 44 -5.330 -0.846 -2.487 1.00 0.00 C ATOM 186 C GLN A 44 -4.960 -2.158 -3.177 1.00 0.00 C ATOM 187 O GLN A 44 -5.723 -3.103 -3.189 1.00 0.00 O ATOM 188 CB GLN A 44 -5.824 0.182 -3.507 1.00 0.00 C ATOM 189 CG GLN A 44 -7.174 -0.269 -4.073 1.00 0.00 C ATOM 190 CD GLN A 44 -7.669 0.762 -5.091 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.087 1.818 -5.235 1.00 0.00 O ATOM 192 NE2 GLN A 44 -8.728 0.497 -5.806 1.00 0.00 N ATOM 0 H GLN A 44 -3.902 0.712 -2.189 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.096 -1.074 -1.746 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.924 1.160 -3.035 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.097 0.289 -4.312 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.074 -1.245 -4.547 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.900 -0.379 -3.268 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.216 -0.390 -5.685 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.067 1.177 -6.486 1.00 0.00 H new ATOM 201 N HIS A 45 -3.787 -2.224 -3.743 1.00 0.00 N ATOM 202 CA HIS A 45 -3.359 -3.480 -4.422 1.00 0.00 C ATOM 203 C HIS A 45 -3.357 -4.636 -3.420 1.00 0.00 C ATOM 204 O HIS A 45 -3.671 -5.762 -3.752 1.00 0.00 O ATOM 205 CB HIS A 45 -1.940 -3.200 -4.921 1.00 0.00 C ATOM 206 CG HIS A 45 -1.964 -2.033 -5.871 1.00 0.00 C ATOM 207 ND1 HIS A 45 -1.371 -0.796 -5.817 1.00 0.00 N flip ATOM 208 CD2 HIS A 45 -2.669 -2.063 -7.063 1.00 0.00 C flip ATOM 209 CE1 HIS A 45 -1.703 -0.067 -6.956 1.00 0.00 C flip ATOM 210 NE2 HIS A 45 -2.486 -0.878 -7.673 1.00 0.00 N flip ATOM 0 H HIS A 45 -3.107 -1.464 -3.765 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.026 -3.761 -5.237 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.283 -2.984 -4.079 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.538 -4.081 -5.421 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.259 -2.888 -7.435 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.394 0.937 -7.206 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.895 -0.629 -8.573 1.00 0.00 H new ATOM 218 N ILE A 46 -3.010 -4.363 -2.191 1.00 0.00 N ATOM 219 CA ILE A 46 -2.991 -5.442 -1.163 1.00 0.00 C ATOM 220 C ILE A 46 -4.418 -5.898 -0.858 1.00 0.00 C ATOM 221 O ILE A 46 -4.689 -7.073 -0.710 1.00 0.00 O ATOM 222 CB ILE A 46 -2.356 -4.803 0.074 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.942 -4.326 -0.266 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.289 -5.834 1.202 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.356 -3.574 0.931 1.00 0.00 C ATOM 0 H ILE A 46 -2.739 -3.439 -1.855 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.438 -6.321 -1.494 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.959 -3.953 0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.310 -5.178 -0.519 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.966 -3.676 -1.141 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.837 -5.380 2.084 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.296 -6.174 1.445 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.686 -6.684 0.882 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.651 -3.234 0.690 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.984 -2.714 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.317 -4.238 1.794 1.00 0.00 H new ATOM 237 N TYR A 47 -5.332 -4.974 -0.767 1.00 0.00 N ATOM 238 CA TYR A 47 -6.746 -5.347 -0.476 1.00 0.00 C ATOM 239 C TYR A 47 -7.324 -6.150 -1.643 1.00 0.00 C ATOM 240 O TYR A 47 -8.174 -7.000 -1.466 1.00 0.00 O ATOM 241 CB TYR A 47 -7.485 -4.017 -0.322 1.00 0.00 C ATOM 242 CG TYR A 47 -6.996 -3.310 0.920 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.466 -3.702 2.179 1.00 0.00 C ATOM 244 CD2 TYR A 47 -6.075 -2.261 0.811 1.00 0.00 C ATOM 245 CE1 TYR A 47 -7.013 -3.046 3.329 1.00 0.00 C ATOM 246 CE2 TYR A 47 -5.622 -1.605 1.962 1.00 0.00 C ATOM 247 CZ TYR A 47 -6.091 -1.998 3.222 1.00 0.00 C ATOM 248 OH TYR A 47 -5.646 -1.351 4.355 1.00 0.00 O ATOM 0 H TYR A 47 -5.162 -3.975 -0.882 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.837 -5.966 0.416 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.317 -3.392 -1.199 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -8.559 -4.191 -0.255 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.178 -4.510 2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.714 -1.958 -0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -7.375 -3.349 4.300 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.911 -0.796 1.878 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.009 -0.650 4.103 1.00 0.00 H new