USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=1 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 Set 1.1: A 41 ASN : amide:sc= -0.0564 K(o=-0.056,f=-1.7!) USER MOD Set 1.2: A 44 GLN : amide:sc= 0 K(o=-0.056,f=-1.5!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 1.550 12.113 0.496 1.00 0.00 N ATOM 42 CA ARG A 36 1.653 10.696 0.949 1.00 0.00 C ATOM 43 C ARG A 36 0.411 9.910 0.526 1.00 0.00 C ATOM 44 O ARG A 36 0.478 8.725 0.263 1.00 0.00 O ATOM 45 CB ARG A 36 1.752 10.760 2.473 1.00 0.00 C ATOM 46 CG ARG A 36 1.766 9.337 3.048 1.00 0.00 C ATOM 47 CD ARG A 36 2.689 8.446 2.207 1.00 0.00 C ATOM 48 NE ARG A 36 2.613 7.103 2.849 1.00 0.00 N ATOM 49 CZ ARG A 36 3.106 6.921 4.042 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.388 7.054 4.248 1.00 0.00 N ATOM 51 NH2 ARG A 36 2.316 6.607 5.032 1.00 0.00 N ATOM 0 HA ARG A 36 2.514 10.192 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.658 11.291 2.767 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.909 11.319 2.879 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.108 9.356 4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.756 8.927 3.054 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.361 8.407 1.168 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.711 8.826 2.205 1.00 0.00 H new ATOM 0 HE ARG A 36 2.175 6.326 2.355 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.006 7.301 3.475 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.772 6.911 5.182 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.314 6.504 4.872 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.701 6.464 5.966 1.00 0.00 H new ATOM 65 N ILE A 37 -0.722 10.554 0.447 1.00 0.00 N ATOM 66 CA ILE A 37 -1.951 9.824 0.029 1.00 0.00 C ATOM 67 C ILE A 37 -1.647 9.032 -1.239 1.00 0.00 C ATOM 68 O ILE A 37 -2.276 8.035 -1.534 1.00 0.00 O ATOM 69 CB ILE A 37 -2.995 10.906 -0.245 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.611 11.675 -1.511 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.059 11.870 0.941 1.00 0.00 C ATOM 72 CD1 ILE A 37 -3.737 12.642 -1.882 1.00 0.00 C ATOM 0 H ILE A 37 -0.849 11.545 0.652 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.304 9.122 0.784 1.00 0.00 H new ATOM 0 HB ILE A 37 -3.971 10.441 -0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.684 12.225 -1.348 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.430 10.980 -2.331 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.804 12.641 0.744 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.335 11.321 1.842 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.084 12.336 1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.464 13.190 -2.784 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.654 12.081 -2.062 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.897 13.345 -1.065 1.00 0.00 H new ATOM 84 N TRP A 38 -0.670 9.469 -1.986 1.00 0.00 N ATOM 85 CA TRP A 38 -0.301 8.746 -3.233 1.00 0.00 C ATOM 86 C TRP A 38 0.209 7.346 -2.881 1.00 0.00 C ATOM 87 O TRP A 38 -0.084 6.379 -3.556 1.00 0.00 O ATOM 88 CB TRP A 38 0.811 9.587 -3.860 1.00 0.00 C ATOM 89 CG TRP A 38 1.136 9.058 -5.219 1.00 0.00 C ATOM 90 CD1 TRP A 38 0.467 9.365 -6.354 1.00 0.00 C ATOM 91 CD2 TRP A 38 2.200 8.141 -5.607 1.00 0.00 C ATOM 92 NE1 TRP A 38 1.051 8.694 -7.413 1.00 0.00 N ATOM 93 CE2 TRP A 38 2.123 7.927 -7.003 1.00 0.00 C ATOM 94 CE3 TRP A 38 3.212 7.481 -4.888 1.00 0.00 C ATOM 95 CZ2 TRP A 38 3.021 7.087 -7.664 1.00 0.00 C ATOM 96 CZ3 TRP A 38 4.118 6.635 -5.550 1.00 0.00 C ATOM 97 CH2 TRP A 38 4.022 6.440 -6.935 1.00 0.00 C ATOM 0 H TRP A 38 -0.111 10.298 -1.785 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.142 8.620 -3.914 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.497 10.629 -3.930 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.699 9.563 -3.228 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.384 10.026 -6.422 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.729 8.758 -8.379 1.00 0.00 H new ATOM 0 HE3 TRP A 38 3.294 7.625 -3.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 2.943 6.938 -8.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.892 6.133 -4.989 1.00 0.00 H new ATOM 0 HH2 TRP A 38 4.722 5.790 -7.438 1.00 0.00 H new ATOM 108 N LEU A 39 0.960 7.231 -1.818 1.00 0.00 N ATOM 109 CA LEU A 39 1.477 5.893 -1.414 1.00 0.00 C ATOM 110 C LEU A 39 0.325 5.033 -0.894 1.00 0.00 C ATOM 111 O LEU A 39 0.331 3.824 -1.016 1.00 0.00 O ATOM 112 CB LEU A 39 2.482 6.178 -0.297 1.00 0.00 C ATOM 113 CG LEU A 39 3.589 7.090 -0.828 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.573 7.406 0.301 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.329 6.386 -1.968 1.00 0.00 C ATOM 0 H LEU A 39 1.237 8.005 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 39 1.936 5.353 -2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.980 6.651 0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.909 5.245 0.069 1.00 0.00 H new ATOM 0 HG LEU A 39 3.150 8.016 -1.199 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.363 8.056 -0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.046 7.908 1.113 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.012 6.479 0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.118 7.036 -2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.768 5.459 -1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.628 6.160 -2.772 1.00 0.00 H new ATOM 127 N HIS A 40 -0.669 5.653 -0.319 1.00 0.00 N ATOM 128 CA HIS A 40 -1.829 4.879 0.206 1.00 0.00 C ATOM 129 C HIS A 40 -2.554 4.184 -0.946 1.00 0.00 C ATOM 130 O HIS A 40 -3.047 3.081 -0.809 1.00 0.00 O ATOM 131 CB HIS A 40 -2.735 5.920 0.864 1.00 0.00 C ATOM 132 CG HIS A 40 -3.883 5.228 1.547 1.00 0.00 C ATOM 133 ND1 HIS A 40 -5.095 5.007 0.913 1.00 0.00 N ATOM 134 CD2 HIS A 40 -4.018 4.705 2.809 1.00 0.00 C ATOM 135 CE1 HIS A 40 -5.899 4.374 1.787 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.292 4.166 2.959 1.00 0.00 N ATOM 0 H HIS A 40 -0.728 6.663 -0.190 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.529 4.103 0.910 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.168 6.506 1.587 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.111 6.616 0.114 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.252 4.711 3.570 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.912 4.071 1.568 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -5.679 3.710 3.785 1.00 0.00 H new ATOM 144 N ASN A 41 -2.617 4.819 -2.082 1.00 0.00 N ATOM 145 CA ASN A 41 -3.301 4.195 -3.248 1.00 0.00 C ATOM 146 C ASN A 41 -2.724 2.800 -3.500 1.00 0.00 C ATOM 147 O ASN A 41 -3.437 1.868 -3.815 1.00 0.00 O ATOM 148 CB ASN A 41 -3.004 5.121 -4.429 1.00 0.00 C ATOM 149 CG ASN A 41 -3.924 4.767 -5.599 1.00 0.00 C ATOM 150 OD1 ASN A 41 -4.669 3.809 -5.533 1.00 0.00 O ATOM 151 ND2 ASN A 41 -3.905 5.505 -6.675 1.00 0.00 N ATOM 0 H ASN A 41 -2.224 5.744 -2.254 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.373 4.078 -3.088 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.154 6.160 -4.136 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.961 5.021 -4.730 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.515 5.278 -7.460 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.280 6.309 -6.731 1.00 0.00 H new ATOM 158 N LEU A 42 -1.434 2.652 -3.358 1.00 0.00 N ATOM 159 CA LEU A 42 -0.810 1.318 -3.581 1.00 0.00 C ATOM 160 C LEU A 42 -1.419 0.293 -2.621 1.00 0.00 C ATOM 161 O LEU A 42 -1.585 -0.863 -2.953 1.00 0.00 O ATOM 162 CB LEU A 42 0.676 1.520 -3.282 1.00 0.00 C ATOM 163 CG LEU A 42 1.239 2.609 -4.199 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.752 2.713 -3.998 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.941 2.254 -5.657 1.00 0.00 C ATOM 0 H LEU A 42 -0.787 3.397 -3.098 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.971 0.945 -4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.812 1.803 -2.238 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.218 0.587 -3.433 1.00 0.00 H new ATOM 0 HG LEU A 42 0.774 3.564 -3.956 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.153 3.488 -4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.964 2.967 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.218 1.758 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.342 3.030 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.405 1.299 -5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.137 2.181 -5.801 1.00 0.00 H new ATOM 177 N GLY A 43 -1.755 0.713 -1.431 1.00 0.00 N ATOM 178 CA GLY A 43 -2.356 -0.231 -0.449 1.00 0.00 C ATOM 179 C GLY A 43 -3.655 -0.795 -1.024 1.00 0.00 C ATOM 180 O GLY A 43 -4.048 -1.906 -0.727 1.00 0.00 O ATOM 0 H GLY A 43 -1.639 1.670 -1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.659 -1.040 -0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.553 0.282 0.492 1.00 0.00 H new ATOM 184 N GLN A 44 -4.324 -0.039 -1.852 1.00 0.00 N ATOM 185 CA GLN A 44 -5.595 -0.535 -2.451 1.00 0.00 C ATOM 186 C GLN A 44 -5.332 -1.824 -3.230 1.00 0.00 C ATOM 187 O GLN A 44 -6.144 -2.728 -3.250 1.00 0.00 O ATOM 188 CB GLN A 44 -6.054 0.579 -3.391 1.00 0.00 C ATOM 189 CG GLN A 44 -7.474 0.285 -3.878 1.00 0.00 C ATOM 190 CD GLN A 44 -7.959 1.434 -4.765 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.300 2.449 -4.877 1.00 0.00 O ATOM 192 NE2 GLN A 44 -9.091 1.317 -5.404 1.00 0.00 N ATOM 0 H GLN A 44 -4.045 0.899 -2.139 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.350 -0.763 -1.698 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.027 1.539 -2.875 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.375 0.655 -4.241 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.492 -0.651 -4.436 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.143 0.162 -3.027 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.644 0.465 -5.310 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.423 2.077 -5.997 1.00 0.00 H new ATOM 201 N HIS A 45 -4.195 -1.920 -3.865 1.00 0.00 N ATOM 202 CA HIS A 45 -3.876 -3.154 -4.633 1.00 0.00 C ATOM 203 C HIS A 45 -3.883 -4.360 -3.690 1.00 0.00 C ATOM 204 O HIS A 45 -4.333 -5.433 -4.039 1.00 0.00 O ATOM 205 CB HIS A 45 -2.476 -2.921 -5.201 1.00 0.00 C ATOM 206 CG HIS A 45 -2.057 -4.117 -6.010 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.700 -4.477 -7.184 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.064 -5.047 -5.825 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.092 -5.581 -7.657 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.088 -5.972 -6.866 1.00 0.00 N ATOM 0 H HIS A 45 -3.475 -1.197 -3.884 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.600 -3.355 -5.423 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.469 -2.027 -5.824 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.767 -2.750 -4.391 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.370 -5.059 -4.998 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.380 -6.089 -8.565 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.472 -6.775 -6.997 1.00 0.00 H new ATOM 218 N ILE A 46 -3.391 -4.184 -2.493 1.00 0.00 N ATOM 219 CA ILE A 46 -3.375 -5.314 -1.520 1.00 0.00 C ATOM 220 C ILE A 46 -4.808 -5.742 -1.202 1.00 0.00 C ATOM 221 O ILE A 46 -5.089 -6.904 -0.985 1.00 0.00 O ATOM 222 CB ILE A 46 -2.694 -4.750 -0.272 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.258 -4.346 -0.610 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.678 -5.816 0.825 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.638 -3.624 0.588 1.00 0.00 C ATOM 0 H ILE A 46 -3.000 -3.308 -2.147 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.854 -6.191 -1.905 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.244 -3.876 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.670 -5.229 -0.861 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.248 -3.697 -1.485 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.193 -5.415 1.715 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.701 -6.104 1.068 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -2.129 -6.690 0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.386 -3.335 0.349 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.222 -2.733 0.818 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.635 -4.289 1.452 1.00 0.00 H new ATOM 237 N TYR A 47 -5.716 -4.808 -1.177 1.00 0.00 N ATOM 238 CA TYR A 47 -7.135 -5.149 -0.878 1.00 0.00 C ATOM 239 C TYR A 47 -7.657 -6.160 -1.902 1.00 0.00 C ATOM 240 O TYR A 47 -8.465 -7.014 -1.593 1.00 0.00 O ATOM 241 CB TYR A 47 -7.889 -3.824 -0.995 1.00 0.00 C ATOM 242 CG TYR A 47 -9.330 -4.022 -0.589 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.707 -3.875 0.752 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.289 -4.351 -1.553 1.00 0.00 C ATOM 245 CE1 TYR A 47 -11.043 -4.057 1.127 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.626 -4.532 -1.178 1.00 0.00 C ATOM 247 CZ TYR A 47 -12.003 -4.385 0.162 1.00 0.00 C ATOM 248 OH TYR A 47 -13.321 -4.564 0.531 1.00 0.00 O ATOM 0 H TYR A 47 -5.536 -3.819 -1.351 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.258 -5.601 0.106 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.422 -3.071 -0.360 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.837 -3.454 -2.019 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.967 -3.621 1.496 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.998 -4.465 -2.587 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.334 -3.944 2.161 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.366 -4.785 -1.923 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.855 -4.786 -0.260 1.00 0.00 H new