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= -0.152 K(o=-0.15,f=-2.1!) USER MOD Single : A 41 ASN : amide:sc= -0.642 K(o=-0.64,f=-1.6!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 45 HIS : no HD1:sc= -0.307 K(o=-0.31,f=-1.9) 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 13.341 -6.653 3.626 1.00 0.00 N ATOM 66 CA ILE A 37 12.199 -6.201 4.474 1.00 0.00 C ATOM 67 C ILE A 37 11.304 -5.242 3.684 1.00 0.00 C ATOM 68 O ILE A 37 10.206 -4.919 4.093 1.00 0.00 O ATOM 69 CB ILE A 37 12.836 -5.487 5.671 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.298 -4.087 5.256 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.039 -6.292 6.170 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.772 -3.320 6.492 1.00 0.00 C ATOM 0 HA ILE A 37 11.571 -7.033 4.793 1.00 0.00 H new ATOM 0 HB ILE A 37 12.098 -5.402 6.469 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.106 -4.160 4.528 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.481 -3.551 4.773 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.490 -5.782 7.021 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.711 -7.286 6.475 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.774 -6.382 5.370 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.101 -2.323 6.198 1.00 0.00 H new ATOM 0 HD12 ILE A 37 12.952 -3.236 7.205 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.602 -3.854 6.956 1.00 0.00 H new ATOM 84 N TRP A 38 11.767 -4.782 2.556 1.00 0.00 N ATOM 85 CA TRP A 38 10.948 -3.843 1.740 1.00 0.00 C ATOM 86 C TRP A 38 9.613 -4.493 1.365 1.00 0.00 C ATOM 87 O TRP A 38 8.593 -3.837 1.289 1.00 0.00 O ATOM 88 CB TRP A 38 11.784 -3.577 0.489 1.00 0.00 C ATOM 89 CG TRP A 38 11.074 -2.597 -0.387 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.231 -1.254 -0.338 1.00 0.00 C ATOM 91 CD2 TRP A 38 10.101 -2.858 -1.438 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.418 -0.674 -1.295 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.700 -1.621 -1.998 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.531 -4.035 -1.955 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.769 -1.556 -3.035 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.593 -3.973 -2.999 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.213 -2.736 -3.537 1.00 0.00 C ATOM 0 H TRP A 38 12.679 -5.016 2.163 1.00 0.00 H new ATOM 0 HA TRP A 38 10.713 -2.924 2.278 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.763 -3.188 0.769 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.954 -4.508 -0.052 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.884 -0.722 0.338 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.356 0.330 -1.461 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.816 -4.993 -1.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.480 -0.600 -3.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.162 -4.883 -3.389 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.491 -2.695 -4.339 1.00 0.00 H new ATOM 108 N LEU A 39 9.612 -5.777 1.131 1.00 0.00 N ATOM 109 CA LEU A 39 8.341 -6.466 0.763 1.00 0.00 C ATOM 110 C LEU A 39 7.286 -6.236 1.846 1.00 0.00 C ATOM 111 O LEU A 39 6.114 -6.079 1.562 1.00 0.00 O ATOM 112 CB LEU A 39 8.702 -7.947 0.670 1.00 0.00 C ATOM 113 CG LEU A 39 7.484 -8.741 0.193 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.239 -8.455 -1.290 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.742 -10.237 0.385 1.00 0.00 C ATOM 0 H LEU A 39 10.434 -6.378 1.178 1.00 0.00 H new ATOM 0 HA LEU A 39 7.924 -6.092 -0.172 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.534 -8.087 -0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.030 -8.314 1.642 1.00 0.00 H new ATOM 0 HG LEU A 39 6.609 -8.445 0.772 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.372 -9.020 -1.631 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.056 -7.390 -1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.115 -8.751 -1.867 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.874 -10.802 0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.617 -10.533 -0.194 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.919 -10.443 1.441 1.00 0.00 H new ATOM 127 N HIS A 40 7.692 -6.213 3.084 1.00 0.00 N ATOM 128 CA HIS A 40 6.712 -5.990 4.183 1.00 0.00 C ATOM 129 C HIS A 40 6.028 -4.634 4.002 1.00 0.00 C ATOM 130 O HIS A 40 4.847 -4.486 4.239 1.00 0.00 O ATOM 131 CB HIS A 40 7.543 -6.007 5.467 1.00 0.00 C ATOM 132 CG HIS A 40 8.003 -7.412 5.744 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.178 -7.922 5.219 1.00 0.00 N ATOM 134 CD2 HIS A 40 7.452 -8.426 6.487 1.00 0.00 C ATOM 135 CE1 HIS A 40 9.296 -9.192 5.649 1.00 0.00 C ATOM 136 NE2 HIS A 40 8.270 -9.549 6.425 1.00 0.00 N ATOM 0 H HIS A 40 8.659 -6.339 3.383 1.00 0.00 H new ATOM 0 HA HIS A 40 5.927 -6.746 4.201 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.402 -5.344 5.366 1.00 0.00 H new ATOM 0 HB3 HIS A 40 6.950 -5.635 6.302 1.00 0.00 H new ATOM 0 HD2 HIS A 40 6.524 -8.362 7.036 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.120 -9.843 5.397 1.00 0.00 H new ATOM 0 HE2 HIS A 40 8.119 -10.451 6.876 1.00 0.00 H new ATOM 144 N ASN A 41 6.763 -3.645 3.574 1.00 0.00 N ATOM 145 CA ASN A 41 6.153 -2.300 3.368 1.00 0.00 C ATOM 146 C ASN A 41 4.913 -2.426 2.478 1.00 0.00 C ATOM 147 O ASN A 41 3.896 -1.808 2.718 1.00 0.00 O ATOM 148 CB ASN A 41 7.234 -1.476 2.668 1.00 0.00 C ATOM 149 CG ASN A 41 8.405 -1.248 3.628 1.00 0.00 C ATOM 150 OD1 ASN A 41 8.256 -1.376 4.827 1.00 0.00 O ATOM 151 ND2 ASN A 41 9.571 -0.915 3.146 1.00 0.00 N ATOM 0 H ASN A 41 7.758 -3.709 3.358 1.00 0.00 H new ATOM 0 HA ASN A 41 5.835 -1.838 4.303 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.579 -1.994 1.773 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.824 -0.519 2.344 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.358 -0.762 3.776 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.695 -0.808 2.139 1.00 0.00 H new ATOM 158 N LEU A 42 4.997 -3.227 1.451 1.00 0.00 N ATOM 159 CA LEU A 42 3.829 -3.403 0.541 1.00 0.00 C ATOM 160 C LEU A 42 2.652 -4.024 1.297 1.00 0.00 C ATOM 161 O LEU A 42 1.505 -3.825 0.951 1.00 0.00 O ATOM 162 CB LEU A 42 4.323 -4.351 -0.553 1.00 0.00 C ATOM 163 CG LEU A 42 3.236 -4.512 -1.617 1.00 0.00 C ATOM 164 CD1 LEU A 42 3.188 -3.256 -2.489 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.556 -5.729 -2.488 1.00 0.00 C ATOM 0 H LEU A 42 5.825 -3.768 1.202 1.00 0.00 H new ATOM 0 HA LEU A 42 3.477 -2.455 0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.234 -3.959 -1.005 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.573 -5.321 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 42 2.269 -4.655 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.414 -3.369 -3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.963 -2.390 -1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.153 -3.113 -2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.783 -5.846 -3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.522 -5.586 -2.973 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.592 -6.623 -1.865 1.00 0.00 H new ATOM 177 N GLY A 43 2.927 -4.775 2.328 1.00 0.00 N ATOM 178 CA GLY A 43 1.822 -5.405 3.104 1.00 0.00 C ATOM 179 C GLY A 43 0.933 -4.311 3.694 1.00 0.00 C ATOM 180 O GLY A 43 -0.247 -4.506 3.912 1.00 0.00 O ATOM 0 H GLY A 43 3.867 -4.979 2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.235 -6.058 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.230 -6.027 3.901 1.00 0.00 H new ATOM 184 N GLN A 44 1.489 -3.161 3.953 1.00 0.00 N ATOM 185 CA GLN A 44 0.677 -2.051 4.530 1.00 0.00 C ATOM 186 C GLN A 44 -0.372 -1.580 3.518 1.00 0.00 C ATOM 187 O GLN A 44 -1.402 -1.048 3.880 1.00 0.00 O ATOM 188 CB GLN A 44 1.681 -0.936 4.821 1.00 0.00 C ATOM 189 CG GLN A 44 2.630 -1.381 5.937 1.00 0.00 C ATOM 190 CD GLN A 44 3.632 -0.262 6.229 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.806 0.638 5.432 1.00 0.00 O ATOM 192 NE2 GLN A 44 4.303 -0.280 7.348 1.00 0.00 N ATOM 0 H GLN A 44 2.471 -2.940 3.790 1.00 0.00 H new ATOM 0 HA GLN A 44 0.137 -2.357 5.426 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.248 -0.698 3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.156 -0.028 5.116 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.064 -1.621 6.837 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.157 -2.288 5.641 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.157 -1.035 8.018 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.973 0.461 7.553 1.00 0.00 H new ATOM 201 N HIS A 45 -0.115 -1.770 2.253 1.00 0.00 N ATOM 202 CA HIS A 45 -1.098 -1.331 1.219 1.00 0.00 C ATOM 203 C HIS A 45 -2.258 -2.326 1.137 1.00 0.00 C ATOM 204 O HIS A 45 -3.411 -1.946 1.093 1.00 0.00 O ATOM 205 CB HIS A 45 -0.310 -1.310 -0.092 1.00 0.00 C ATOM 206 CG HIS A 45 0.732 -0.225 -0.036 1.00 0.00 C ATOM 207 ND1 HIS A 45 1.983 -0.429 0.523 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.723 1.078 -0.468 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.669 0.723 0.415 1.00 0.00 C ATOM 210 NE2 HIS A 45 1.947 1.675 -0.183 1.00 0.00 N ATOM 0 H HIS A 45 0.731 -2.209 1.890 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.533 -0.358 1.447 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.165 -2.277 -0.258 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.984 -1.138 -0.931 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.108 1.566 -0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.680 0.862 0.769 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.232 2.633 -0.387 1.00 0.00 H new ATOM 218 N ILE A 46 -1.964 -3.598 1.117 1.00 0.00 N ATOM 219 CA ILE A 46 -3.056 -4.610 1.040 1.00 0.00 C ATOM 220 C ILE A 46 -3.848 -4.629 2.350 1.00 0.00 C ATOM 221 O ILE A 46 -5.022 -4.942 2.372 1.00 0.00 O ATOM 222 CB ILE A 46 -2.348 -5.948 0.810 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.673 -6.406 2.105 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.291 -5.782 -0.285 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.210 -7.858 1.955 1.00 0.00 C ATOM 0 H ILE A 46 -1.018 -3.979 1.151 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.768 -4.392 0.244 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.080 -6.695 0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.822 -5.763 2.331 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.368 -6.319 2.940 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.786 -6.734 -0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.772 -5.461 -1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.562 -5.033 0.024 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.729 -8.184 2.877 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.070 -8.495 1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.500 -7.930 1.131 1.00 0.00 H new ATOM 237 N TYR A 47 -3.216 -4.294 3.443 1.00 0.00 N ATOM 238 CA TYR A 47 -3.939 -4.291 4.748 1.00 0.00 C ATOM 239 C TYR A 47 -5.038 -3.227 4.735 1.00 0.00 C ATOM 240 O TYR A 47 -6.101 -3.410 5.293 1.00 0.00 O ATOM 241 CB TYR A 47 -2.876 -3.954 5.793 1.00 0.00 C ATOM 242 CG TYR A 47 -3.493 -4.010 7.170 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.537 -5.222 7.869 1.00 0.00 C ATOM 244 CD2 TYR A 47 -4.022 -2.849 7.749 1.00 0.00 C ATOM 245 CE1 TYR A 47 -4.109 -5.274 9.145 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.595 -2.902 9.025 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.639 -4.114 9.724 1.00 0.00 C ATOM 248 OH TYR A 47 -5.202 -4.166 10.982 1.00 0.00 O ATOM 0 H TYR A 47 -2.234 -4.023 3.489 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.421 -5.246 4.956 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.047 -4.658 5.725 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.467 -2.961 5.605 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.129 -6.117 7.423 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.988 -1.913 7.211 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.142 -6.209 9.684 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.004 -2.007 9.471 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.520 -3.274 11.235 1.00 0.00 H new ATOM 258 N GLU A 48 -4.790 -2.120 4.095 1.00 0.00 N ATOM 259 CA GLU A 48 -5.821 -1.045 4.036 1.00 0.00 C ATOM 260 C GLU A 48 -7.005 -1.519 3.194 1.00 0.00 C ATOM 261 O GLU A 48 -8.131 -1.114 3.402 1.00 0.00 O ATOM 262 CB GLU A 48 -5.122 0.141 3.369 1.00 0.00 C ATOM 263 CG GLU A 48 -3.997 0.644 4.276 1.00 0.00 C ATOM 264 CD GLU A 48 -3.308 1.841 3.620 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.623 2.128 2.477 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.477 2.452 4.273 1.00 0.00 O ATOM 0 H GLU A 48 -3.918 -1.912 3.609 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.209 -0.779 5.019 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.718 -0.158 2.402 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.838 0.941 3.182 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.400 0.930 5.248 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.275 -0.153 4.453 1.00 0.00 H new ATOM 273 N THR A 49 -6.757 -2.388 2.252 1.00 0.00 N ATOM 274 CA THR A 49 -7.867 -2.904 1.403 1.00 0.00 C ATOM 275 C THR A 49 -8.927 -3.556 2.289 1.00 0.00 C ATOM 276 O THR A 49 -10.111 -3.460 2.036 1.00 0.00 O ATOM 277 CB THR A 49 -7.215 -3.942 0.490 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.143 -3.341 -0.222 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.251 -4.477 -0.500 1.00 0.00 C ATOM 0 H THR A 49 -5.834 -2.763 2.034 1.00 0.00 H new ATOM 0 HA THR A 49 -8.361 -2.118 0.831 1.00 0.00 H new ATOM 0 HB THR A 49 -6.833 -4.766 1.093 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.724 -4.007 -0.806 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.785 -5.217 -1.150 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.072 -4.941 0.047 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.636 -3.655 -1.103 1.00 0.00 H new ATOM 287 N TYR A 50 -8.505 -4.210 3.337 1.00 0.00 N ATOM 288 CA TYR A 50 -9.482 -4.863 4.254 1.00 0.00 C ATOM 289 C TYR A 50 -10.275 -3.794 5.008 1.00 0.00 C ATOM 290 O TYR A 50 -11.473 -3.895 5.177 1.00 0.00 O ATOM 291 CB TYR A 50 -8.629 -5.676 5.229 1.00 0.00 C ATOM 292 CG TYR A 50 -7.935 -6.795 4.491 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.627 -7.975 4.194 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.596 -6.654 4.106 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.981 -9.014 3.514 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.950 -7.693 3.424 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.642 -8.873 3.129 1.00 0.00 C ATOM 298 OH TYR A 50 -6.006 -9.896 2.458 1.00 0.00 O ATOM 0 H TYR A 50 -7.525 -4.320 3.598 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.199 -5.488 3.722 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.892 -5.031 5.707 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.256 -6.085 6.022 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.660 -8.084 4.490 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.061 -5.744 4.335 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.515 -9.925 3.286 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.918 -7.583 3.126 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.082 -9.635 2.264 1.00 0.00 H new