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 Single : A 40 HIS : no HD1:sc= -0.862 K(o=-0.86,f=-1.4) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 1.479 12.406 -1.129 1.00 0.00 N ATOM 42 CA ARG A 36 1.620 11.125 -0.381 1.00 0.00 C ATOM 43 C ARG A 36 0.353 10.284 -0.541 1.00 0.00 C ATOM 44 O ARG A 36 0.404 9.071 -0.582 1.00 0.00 O ATOM 45 CB ARG A 36 1.816 11.527 1.080 1.00 0.00 C ATOM 46 CG ARG A 36 1.800 10.274 1.963 1.00 0.00 C ATOM 47 CD ARG A 36 2.655 9.177 1.320 1.00 0.00 C ATOM 48 NE ARG A 36 4.037 9.732 1.299 1.00 0.00 N ATOM 49 CZ ARG A 36 4.679 9.928 2.418 1.00 0.00 C ATOM 50 NH1 ARG A 36 5.348 8.952 2.967 1.00 0.00 N ATOM 51 NH2 ARG A 36 4.650 11.101 2.989 1.00 0.00 N ATOM 0 HA ARG A 36 2.453 10.525 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.762 12.056 1.199 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.026 12.212 1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.183 10.512 2.955 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.777 9.922 2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.609 8.252 1.895 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.307 8.944 0.314 1.00 0.00 H new ATOM 0 HE ARG A 36 4.482 9.959 0.410 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.370 8.035 2.522 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.850 9.106 3.842 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.126 11.864 2.561 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.152 11.255 3.864 1.00 0.00 H new ATOM 65 N ILE A 37 -0.785 10.916 -0.646 1.00 0.00 N ATOM 66 CA ILE A 37 -2.042 10.139 -0.819 1.00 0.00 C ATOM 67 C ILE A 37 -1.832 9.102 -1.916 1.00 0.00 C ATOM 68 O ILE A 37 -2.476 8.071 -1.951 1.00 0.00 O ATOM 69 CB ILE A 37 -3.098 11.162 -1.237 1.00 0.00 C ATOM 70 CG1 ILE A 37 -3.304 12.177 -0.110 1.00 0.00 C ATOM 71 CG2 ILE A 37 -4.418 10.443 -1.522 1.00 0.00 C ATOM 72 CD1 ILE A 37 -4.264 13.272 -0.580 1.00 0.00 C ATOM 0 H ILE A 37 -0.897 11.930 -0.620 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.343 9.612 0.086 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.764 11.681 -2.135 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.706 11.680 0.773 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.349 12.615 0.179 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -5.172 11.171 -1.820 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.273 9.721 -2.326 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.751 9.924 -0.623 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.411 13.995 0.222 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.843 13.776 -1.450 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.222 12.826 -0.847 1.00 0.00 H new ATOM 84 N TRP A 38 -0.916 9.365 -2.807 1.00 0.00 N ATOM 85 CA TRP A 38 -0.637 8.395 -3.900 1.00 0.00 C ATOM 86 C TRP A 38 -0.050 7.118 -3.299 1.00 0.00 C ATOM 87 O TRP A 38 -0.305 6.024 -3.764 1.00 0.00 O ATOM 88 CB TRP A 38 0.383 9.094 -4.801 1.00 0.00 C ATOM 89 CG TRP A 38 -0.261 10.274 -5.459 1.00 0.00 C ATOM 90 CD1 TRP A 38 -1.549 10.651 -5.288 1.00 0.00 C ATOM 91 CD2 TRP A 38 0.326 11.234 -6.385 1.00 0.00 C ATOM 92 NE1 TRP A 38 -1.790 11.780 -6.050 1.00 0.00 N ATOM 93 CE2 TRP A 38 -0.666 12.179 -6.744 1.00 0.00 C ATOM 94 CE3 TRP A 38 1.608 11.377 -6.944 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.395 13.226 -7.626 1.00 0.00 C ATOM 96 CZ3 TRP A 38 1.885 12.431 -7.832 1.00 0.00 C ATOM 97 CH2 TRP A 38 0.885 13.353 -8.171 1.00 0.00 C ATOM 0 H TRP A 38 -0.348 10.212 -2.824 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.530 8.112 -4.458 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.243 9.416 -4.214 1.00 0.00 H new ATOM 0 HB3 TRP A 38 0.754 8.400 -5.556 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.271 10.152 -4.659 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -2.689 12.259 -6.094 1.00 0.00 H new ATOM 0 HE3 TRP A 38 2.386 10.672 -6.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.169 13.933 -7.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 2.874 12.531 -8.255 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.104 14.161 -8.853 1.00 0.00 H new ATOM 108 N LEU A 39 0.721 7.248 -2.254 1.00 0.00 N ATOM 109 CA LEU A 39 1.308 6.042 -1.607 1.00 0.00 C ATOM 110 C LEU A 39 0.190 5.218 -0.972 1.00 0.00 C ATOM 111 O LEU A 39 0.262 4.007 -0.890 1.00 0.00 O ATOM 112 CB LEU A 39 2.251 6.584 -0.532 1.00 0.00 C ATOM 113 CG LEU A 39 2.967 5.417 0.150 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.024 4.846 -0.797 1.00 0.00 C ATOM 115 CD2 LEU A 39 3.640 5.909 1.432 1.00 0.00 C ATOM 0 H LEU A 39 0.969 8.137 -1.821 1.00 0.00 H new ATOM 0 HA LEU A 39 1.833 5.398 -2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.979 7.261 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.689 7.160 0.203 1.00 0.00 H new ATOM 0 HG LEU A 39 2.243 4.640 0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.535 4.014 -0.312 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.543 4.494 -1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.748 5.622 -1.045 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.150 5.077 1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.364 6.686 1.188 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.886 6.315 2.106 1.00 0.00 H new ATOM 127 N HIS A 40 -0.850 5.871 -0.533 1.00 0.00 N ATOM 128 CA HIS A 40 -1.989 5.138 0.088 1.00 0.00 C ATOM 129 C HIS A 40 -2.735 4.348 -0.987 1.00 0.00 C ATOM 130 O HIS A 40 -3.315 3.313 -0.726 1.00 0.00 O ATOM 131 CB HIS A 40 -2.886 6.228 0.675 1.00 0.00 C ATOM 132 CG HIS A 40 -2.231 6.818 1.894 1.00 0.00 C ATOM 133 ND1 HIS A 40 -1.380 7.909 1.821 1.00 0.00 N ATOM 134 CD2 HIS A 40 -2.296 6.481 3.223 1.00 0.00 C ATOM 135 CE1 HIS A 40 -0.971 8.189 3.072 1.00 0.00 C ATOM 136 NE2 HIS A 40 -1.500 7.348 3.966 1.00 0.00 N ATOM 0 H HIS A 40 -0.961 6.884 -0.578 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.668 4.427 0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.063 7.006 -0.067 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.858 5.811 0.938 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.877 5.667 3.630 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.297 8.995 3.323 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -1.352 7.343 4.975 1.00 0.00 H new ATOM 144 N ASN A 41 -2.718 4.832 -2.198 1.00 0.00 N ATOM 145 CA ASN A 41 -3.417 4.116 -3.302 1.00 0.00 C ATOM 146 C ASN A 41 -2.788 2.737 -3.514 1.00 0.00 C ATOM 147 O ASN A 41 -3.451 1.789 -3.885 1.00 0.00 O ATOM 148 CB ASN A 41 -3.208 4.996 -4.535 1.00 0.00 C ATOM 149 CG ASN A 41 -3.986 4.414 -5.716 1.00 0.00 C ATOM 150 OD1 ASN A 41 -3.415 3.784 -6.583 1.00 0.00 O ATOM 151 ND2 ASN A 41 -5.276 4.598 -5.786 1.00 0.00 N ATOM 0 H ASN A 41 -2.249 5.695 -2.471 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.474 3.955 -3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.544 6.013 -4.330 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.147 5.054 -4.778 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.804 4.213 -6.569 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.756 5.127 -5.058 1.00 0.00 H new ATOM 158 N LEU A 42 -1.509 2.620 -3.276 1.00 0.00 N ATOM 159 CA LEU A 42 -0.834 1.305 -3.459 1.00 0.00 C ATOM 160 C LEU A 42 -1.313 0.316 -2.396 1.00 0.00 C ATOM 161 O LEU A 42 -1.428 -0.867 -2.640 1.00 0.00 O ATOM 162 CB LEU A 42 0.656 1.599 -3.286 1.00 0.00 C ATOM 163 CG LEU A 42 1.192 2.274 -4.550 1.00 0.00 C ATOM 164 CD1 LEU A 42 0.847 3.763 -4.518 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.711 2.102 -4.615 1.00 0.00 C ATOM 0 H LEU A 42 -0.904 3.379 -2.963 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.051 0.859 -4.429 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.812 2.245 -2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.201 0.674 -3.096 1.00 0.00 H new ATOM 0 HG LEU A 42 0.737 1.815 -5.428 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.229 4.244 -5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.235 3.885 -4.472 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.301 4.223 -3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.093 2.583 -5.515 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.167 2.560 -3.737 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.956 1.040 -4.639 1.00 0.00 H new ATOM 177 N GLY A 43 -1.594 0.794 -1.214 1.00 0.00 N ATOM 178 CA GLY A 43 -2.066 -0.119 -0.137 1.00 0.00 C ATOM 179 C GLY A 43 -3.352 -0.811 -0.592 1.00 0.00 C ATOM 180 O GLY A 43 -3.609 -1.947 -0.251 1.00 0.00 O ATOM 0 H GLY A 43 -1.517 1.776 -0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.300 -0.861 0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.246 0.443 0.780 1.00 0.00 H new ATOM 184 N GLN A 44 -4.155 -0.135 -1.365 1.00 0.00 N ATOM 185 CA GLN A 44 -5.424 -0.755 -1.848 1.00 0.00 C ATOM 186 C GLN A 44 -5.114 -2.009 -2.665 1.00 0.00 C ATOM 187 O GLN A 44 -5.881 -2.952 -2.687 1.00 0.00 O ATOM 188 CB GLN A 44 -6.078 0.312 -2.727 1.00 0.00 C ATOM 189 CG GLN A 44 -6.432 1.531 -1.870 1.00 0.00 C ATOM 190 CD GLN A 44 -7.016 2.631 -2.760 1.00 0.00 C ATOM 191 OE1 GLN A 44 -6.902 2.575 -3.968 1.00 0.00 O ATOM 192 NE2 GLN A 44 -7.639 3.635 -2.209 1.00 0.00 N ATOM 0 H GLN A 44 -3.989 0.820 -1.684 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.076 -1.060 -1.029 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.401 0.603 -3.530 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.976 -0.089 -3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.152 1.251 -1.101 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.543 1.898 -1.357 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.734 3.681 -1.195 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.031 4.374 -2.792 1.00 0.00 H new ATOM 201 N HIS A 45 -3.994 -2.033 -3.333 1.00 0.00 N ATOM 202 CA HIS A 45 -3.639 -3.233 -4.139 1.00 0.00 C ATOM 203 C HIS A 45 -3.569 -4.458 -3.228 1.00 0.00 C ATOM 204 O HIS A 45 -4.016 -5.533 -3.579 1.00 0.00 O ATOM 205 CB HIS A 45 -2.266 -2.923 -4.734 1.00 0.00 C ATOM 206 CG HIS A 45 -1.853 -4.048 -5.644 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.559 -4.365 -6.793 1.00 0.00 N ATOM 208 CD2 HIS A 45 -0.814 -4.941 -5.584 1.00 0.00 C ATOM 209 CE1 HIS A 45 -1.941 -5.410 -7.374 1.00 0.00 C ATOM 210 NE2 HIS A 45 -0.870 -5.800 -6.678 1.00 0.00 N ATOM 0 H HIS A 45 -3.311 -1.275 -3.355 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.372 -3.448 -4.916 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.301 -1.985 -5.289 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.532 -2.796 -3.938 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.066 -4.973 -4.806 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.271 -5.876 -8.291 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.231 -6.563 -6.900 1.00 0.00 H new ATOM 218 N ILE A 46 -3.023 -4.300 -2.054 1.00 0.00 N ATOM 219 CA ILE A 46 -2.937 -5.452 -1.113 1.00 0.00 C ATOM 220 C ILE A 46 -4.343 -5.977 -0.818 1.00 0.00 C ATOM 221 O ILE A 46 -4.568 -7.166 -0.714 1.00 0.00 O ATOM 222 CB ILE A 46 -2.299 -4.885 0.156 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.896 -4.365 -0.163 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.206 -5.985 1.216 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.318 -3.669 1.072 1.00 0.00 C ATOM 0 H ILE A 46 -2.633 -3.424 -1.706 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.357 -6.281 -1.518 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.911 -4.066 0.534 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.250 -5.190 -0.465 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.936 -3.669 -1.001 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.751 -5.581 2.121 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.205 -6.354 1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.595 -6.804 0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.682 -3.298 0.846 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.960 -2.834 1.353 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.264 -4.379 1.898 1.00 0.00 H new ATOM 237 N TYR A 47 -5.288 -5.090 -0.692 1.00 0.00 N ATOM 238 CA TYR A 47 -6.688 -5.518 -0.413 1.00 0.00 C ATOM 239 C TYR A 47 -7.274 -6.206 -1.647 1.00 0.00 C ATOM 240 O TYR A 47 -8.125 -7.069 -1.548 1.00 0.00 O ATOM 241 CB TYR A 47 -7.440 -4.222 -0.111 1.00 0.00 C ATOM 242 CG TYR A 47 -6.965 -3.660 1.208 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.484 -4.158 2.409 1.00 0.00 C ATOM 244 CD2 TYR A 47 -6.006 -2.642 1.228 1.00 0.00 C ATOM 245 CE1 TYR A 47 -7.042 -3.636 3.631 1.00 0.00 C ATOM 246 CE2 TYR A 47 -5.564 -2.120 2.450 1.00 0.00 C ATOM 247 CZ TYR A 47 -6.082 -2.617 3.652 1.00 0.00 C ATOM 248 OH TYR A 47 -5.647 -2.103 4.855 1.00 0.00 O ATOM 0 H TYR A 47 -5.152 -4.082 -0.770 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.755 -6.228 0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.273 -3.498 -0.908 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -8.513 -4.412 -0.072 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.225 -4.944 2.393 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.606 -2.258 0.301 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -7.442 -4.020 4.558 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.823 -1.334 2.465 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.980 -1.404 4.690 1.00 0.00 H new