USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 3 CYS SG : rot 145:sc= 0.418 USER MOD Single : A 4 HIS : no HD1:sc= -0.642 K(o=-0.64,f=0.0037) USER MOD Single : A 5 ASN : amide:sc= -0.0848 K(o=-0.085,f=-2!) USER MOD Single : A 6 HIS : no HD1:sc= -0.673 K(o=-0.67,f=-1.5) USER MOD Single : A 10 MET CE :methyl -162:sc= -0.476 (180deg=-2.1!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.224 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 19.910 3.785 1.313 1.00 0.00 N ATOM 14 CA ALA A 2 18.660 3.039 1.241 1.00 0.00 C ATOM 15 C ALA A 2 18.521 2.106 2.438 1.00 0.00 C ATOM 16 O ALA A 2 19.512 1.567 2.933 1.00 0.00 O ATOM 17 CB ALA A 2 18.612 2.220 -0.048 1.00 0.00 C ATOM 0 HA ALA A 2 17.836 3.752 1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.674 1.666 -0.092 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.680 2.888 -0.906 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.448 1.520 -0.066 1.00 0.00 H new ATOM 23 N CYS A 3 17.289 1.918 2.899 1.00 0.00 N ATOM 24 CA CYS A 3 17.039 1.046 4.038 1.00 0.00 C ATOM 25 C CYS A 3 17.096 -0.416 3.608 1.00 0.00 C ATOM 26 O CYS A 3 16.255 -0.883 2.840 1.00 0.00 O ATOM 27 CB CYS A 3 15.667 1.350 4.642 1.00 0.00 C ATOM 28 SG CYS A 3 14.390 1.153 3.375 1.00 0.00 S ATOM 0 H CYS A 3 16.455 2.354 2.505 1.00 0.00 H new ATOM 0 HA CYS A 3 17.809 1.226 4.788 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.470 0.680 5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.649 2.366 5.036 1.00 0.00 H new ATOM 0 HG CYS A 3 13.311 0.673 3.918 1.00 0.00 H new ATOM 33 N HIS A 4 18.099 -1.129 4.107 1.00 0.00 N ATOM 34 CA HIS A 4 18.270 -2.538 3.768 1.00 0.00 C ATOM 35 C HIS A 4 17.051 -3.348 4.201 1.00 0.00 C ATOM 36 O HIS A 4 16.888 -4.502 3.803 1.00 0.00 O ATOM 37 CB HIS A 4 19.522 -3.088 4.456 1.00 0.00 C ATOM 38 CG HIS A 4 20.702 -2.220 4.121 1.00 0.00 C ATOM 39 ND1 HIS A 4 21.549 -2.495 3.059 1.00 0.00 N ATOM 40 CD2 HIS A 4 21.190 -1.076 4.703 1.00 0.00 C ATOM 41 CE1 HIS A 4 22.493 -1.536 3.034 1.00 0.00 C ATOM 42 NE2 HIS A 4 22.321 -0.646 4.015 1.00 0.00 N ATOM 0 H HIS A 4 18.803 -0.758 4.745 1.00 0.00 H new ATOM 0 HA HIS A 4 18.380 -2.623 2.687 1.00 0.00 H new ATOM 0 HB2 HIS A 4 19.373 -3.117 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.707 -4.112 4.132 1.00 0.00 H new ATOM 0 HD2 HIS A 4 20.761 -0.585 5.564 1.00 0.00 H new ATOM 0 HE1 HIS A 4 23.292 -1.492 2.309 1.00 0.00 H new ATOM 0 HE2 HIS A 4 22.895 0.173 4.217 1.00 0.00 H new ATOM 50 N ASN A 5 16.198 -2.738 5.019 1.00 0.00 N ATOM 51 CA ASN A 5 14.998 -3.413 5.497 1.00 0.00 C ATOM 52 C ASN A 5 13.971 -3.537 4.377 1.00 0.00 C ATOM 53 O ASN A 5 13.982 -2.762 3.419 1.00 0.00 O ATOM 54 CB ASN A 5 14.394 -2.635 6.669 1.00 0.00 C ATOM 55 CG ASN A 5 15.257 -2.809 7.913 1.00 0.00 C ATOM 56 OD1 ASN A 5 16.037 -3.759 8.000 1.00 0.00 O ATOM 57 ND2 ASN A 5 15.167 -1.944 8.885 1.00 0.00 N ATOM 0 H ASN A 5 16.315 -1.785 5.362 1.00 0.00 H new ATOM 0 HA ASN A 5 15.273 -4.413 5.831 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.319 -1.578 6.414 1.00 0.00 H new ATOM 0 HB3 ASN A 5 13.382 -2.988 6.867 1.00 0.00 H new ATOM 0 HD21 ASN A 5 15.743 -2.053 9.720 1.00 0.00 H new ATOM 0 HD22 ASN A 5 14.521 -1.159 8.810 1.00 0.00 H new ATOM 64 N HIS A 6 13.088 -4.521 4.502 1.00 0.00 N ATOM 65 CA HIS A 6 12.057 -4.748 3.493 1.00 0.00 C ATOM 66 C HIS A 6 11.251 -3.475 3.261 1.00 0.00 C ATOM 67 O HIS A 6 10.917 -3.141 2.124 1.00 0.00 O ATOM 68 CB HIS A 6 11.117 -5.873 3.938 1.00 0.00 C ATOM 69 CG HIS A 6 11.145 -5.996 5.438 1.00 0.00 C ATOM 70 ND1 HIS A 6 10.469 -5.112 6.263 1.00 0.00 N ATOM 71 CD2 HIS A 6 11.767 -6.889 6.274 1.00 0.00 C ATOM 72 CE1 HIS A 6 10.699 -5.487 7.535 1.00 0.00 C ATOM 73 NE2 HIS A 6 11.485 -6.566 7.598 1.00 0.00 N ATOM 0 H HIS A 6 13.064 -5.172 5.287 1.00 0.00 H new ATOM 0 HA HIS A 6 12.547 -5.035 2.563 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.102 -5.666 3.600 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.420 -6.815 3.481 1.00 0.00 H new ATOM 0 HD2 HIS A 6 12.382 -7.717 5.953 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.298 -4.978 8.399 1.00 0.00 H new ATOM 0 HE2 HIS A 6 11.809 -7.049 8.436 1.00 0.00 H new ATOM 81 N ALA A 7 10.938 -2.771 4.342 1.00 0.00 N ATOM 82 CA ALA A 7 10.168 -1.537 4.240 1.00 0.00 C ATOM 83 C ALA A 7 9.744 -1.053 5.621 1.00 0.00 C ATOM 84 O ALA A 7 9.702 -1.827 6.577 1.00 0.00 O ATOM 85 CB ALA A 7 8.928 -1.764 3.373 1.00 0.00 C ATOM 0 H ALA A 7 11.203 -3.030 5.292 1.00 0.00 H new ATOM 0 HA ALA A 7 10.798 -0.776 3.780 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.359 -0.837 3.302 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.234 -2.079 2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.306 -2.538 3.823 1.00 0.00 H new ATOM 91 N PRO A 8 9.430 0.209 5.736 1.00 0.00 N ATOM 92 CA PRO A 8 9.474 1.164 4.594 1.00 0.00 C ATOM 93 C PRO A 8 10.901 1.466 4.150 1.00 0.00 C ATOM 94 O PRO A 8 11.853 0.830 4.601 1.00 0.00 O ATOM 95 CB PRO A 8 8.792 2.434 5.128 1.00 0.00 C ATOM 96 CG PRO A 8 8.207 2.071 6.456 1.00 0.00 C ATOM 97 CD PRO A 8 8.992 0.868 6.965 1.00 0.00 C ATOM 0 HA PRO A 8 8.979 0.754 3.714 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.510 3.248 5.229 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.017 2.776 4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.282 2.905 7.153 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.148 1.830 6.360 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.838 1.171 7.582 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.371 0.211 7.575 1.00 0.00 H new ATOM 114 N MET A 10 13.488 4.792 1.896 1.00 0.00 N ATOM 115 CA MET A 10 13.605 6.176 1.453 1.00 0.00 C ATOM 116 C MET A 10 13.301 6.282 -0.041 1.00 0.00 C ATOM 117 O MET A 10 12.277 6.840 -0.437 1.00 0.00 O ATOM 118 CB MET A 10 15.018 6.694 1.729 1.00 0.00 C ATOM 119 CG MET A 10 15.034 7.458 3.053 1.00 0.00 C ATOM 120 SD MET A 10 16.617 8.314 3.236 1.00 0.00 S ATOM 121 CE MET A 10 17.678 6.945 2.710 1.00 0.00 C ATOM 0 HA MET A 10 12.885 6.781 2.004 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.720 5.861 1.769 1.00 0.00 H new ATOM 0 HB3 MET A 10 15.342 7.345 0.918 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.215 8.176 3.081 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.882 6.770 3.884 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.700 7.129 3.041 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.317 6.015 3.149 1.00 0.00 H new ATOM 0 HE3 MET A 10 17.657 6.865 1.623 1.00 0.00 H new ATOM 131 N PRO A 11 14.164 5.750 -0.868 1.00 0.00 N ATOM 132 CA PRO A 11 13.987 5.773 -2.352 1.00 0.00 C ATOM 133 C PRO A 11 12.740 5.006 -2.788 1.00 0.00 C ATOM 134 O PRO A 11 12.714 3.775 -2.774 1.00 0.00 O ATOM 135 CB PRO A 11 15.258 5.105 -2.885 1.00 0.00 C ATOM 136 CG PRO A 11 15.793 4.306 -1.741 1.00 0.00 C ATOM 137 CD PRO A 11 15.405 5.066 -0.480 1.00 0.00 C ATOM 0 HA PRO A 11 13.847 6.785 -2.733 1.00 0.00 H new ATOM 0 HB2 PRO A 11 15.038 4.467 -3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.982 5.848 -3.219 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.371 3.301 -1.736 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.875 4.197 -1.813 1.00 0.00 H new ATOM 0 HD2 PRO A 11 15.247 4.393 0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 11 16.179 5.774 -0.182 1.00 0.00 H new ATOM 145 N PRO A 12 11.712 5.716 -3.160 1.00 0.00 N ATOM 146 CA PRO A 12 10.420 5.112 -3.602 1.00 0.00 C ATOM 147 C PRO A 12 10.560 4.283 -4.876 1.00 0.00 C ATOM 148 O PRO A 12 10.420 4.799 -5.985 1.00 0.00 O ATOM 149 CB PRO A 12 9.504 6.324 -3.839 1.00 0.00 C ATOM 150 CG PRO A 12 10.170 7.474 -3.157 1.00 0.00 C ATOM 151 CD PRO A 12 11.665 7.181 -3.201 1.00 0.00 C ATOM 0 HA PRO A 12 10.032 4.415 -2.859 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.380 6.519 -4.904 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.509 6.149 -3.429 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.941 8.412 -3.662 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.822 7.572 -2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.128 7.575 -4.106 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.189 7.626 -2.355 1.00 0.00 H new ATOM 168 N TYR A 14 13.183 1.757 -4.945 1.00 0.00 N ATOM 169 CA TYR A 14 14.583 1.356 -4.981 1.00 0.00 C ATOM 170 C TYR A 14 14.701 -0.132 -5.285 1.00 0.00 C ATOM 171 O TYR A 14 15.507 -0.548 -6.117 1.00 0.00 O ATOM 172 CB TYR A 14 15.233 1.646 -3.633 1.00 0.00 C ATOM 173 CG TYR A 14 16.696 1.287 -3.686 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.634 2.255 -4.057 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.114 -0.009 -3.364 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.993 1.930 -4.106 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.474 -0.336 -3.414 1.00 0.00 C ATOM 178 CZ TYR A 14 19.414 0.634 -3.784 1.00 0.00 C ATOM 179 OH TYR A 14 20.756 0.312 -3.831 1.00 0.00 O ATOM 0 HA TYR A 14 15.088 1.921 -5.765 1.00 0.00 H new ATOM 0 HB2 TYR A 14 15.116 2.700 -3.382 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.737 1.074 -2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.309 3.254 -4.306 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.388 -0.756 -3.077 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.718 2.678 -4.392 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.798 -1.336 -3.167 1.00 0.00 H new ATOM 0 HH TYR A 14 20.876 -0.627 -3.577 1.00 0.00 H new ATOM 189 N TRP A 15 13.888 -0.923 -4.598 1.00 0.00 N ATOM 190 CA TRP A 15 13.896 -2.368 -4.788 1.00 0.00 C ATOM 191 C TRP A 15 13.254 -2.721 -6.123 1.00 0.00 C ATOM 192 O TRP A 15 13.149 -3.893 -6.485 1.00 0.00 O ATOM 193 CB TRP A 15 13.125 -3.047 -3.652 1.00 0.00 C ATOM 194 CG TRP A 15 13.205 -2.206 -2.415 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.092 -2.381 -1.408 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.383 -1.062 -2.043 1.00 0.00 C ATOM 197 NE1 TRP A 15 13.866 -1.414 -0.442 1.00 0.00 N ATOM 198 CE2 TRP A 15 12.823 -0.579 -0.789 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.311 -0.403 -2.669 1.00 0.00 C ATOM 200 CZ2 TRP A 15 12.218 0.520 -0.177 1.00 0.00 C ATOM 201 CZ3 TRP A 15 10.700 0.702 -2.057 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.153 1.163 -0.813 1.00 0.00 C ATOM 0 H TRP A 15 13.216 -0.590 -3.906 1.00 0.00 H new ATOM 0 HA TRP A 15 14.928 -2.719 -4.783 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.083 -3.189 -3.940 1.00 0.00 H new ATOM 0 HB3 TRP A 15 13.540 -4.036 -3.458 1.00 0.00 H new ATOM 0 HD1 TRP A 15 14.851 -3.148 -1.365 1.00 0.00 H new ATOM 0 HE1 TRP A 15 14.404 -1.329 0.420 1.00 0.00 H new ATOM 0 HE3 TRP A 15 10.955 -0.750 -3.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 12.571 0.871 0.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 9.876 1.200 -2.547 1.00 0.00 H new ATOM 0 HH2 TRP A 15 10.679 2.014 -0.347 1.00 0.00 H new ATOM 213 N GLU A 16 12.821 -1.694 -6.848 1.00 0.00 N ATOM 214 CA GLU A 16 12.184 -1.896 -8.144 1.00 0.00 C ATOM 215 C GLU A 16 11.220 -3.076 -8.083 1.00 0.00 C ATOM 216 O GLU A 16 10.972 -3.741 -9.088 1.00 0.00 O ATOM 217 CB GLU A 16 13.239 -2.144 -9.226 1.00 0.00 C ATOM 218 CG GLU A 16 13.917 -3.495 -8.989 1.00 0.00 C ATOM 219 CD GLU A 16 15.027 -3.349 -7.955 1.00 0.00 C ATOM 220 OE1 GLU A 16 15.636 -2.293 -7.914 1.00 0.00 O ATOM 221 OE2 GLU A 16 15.252 -4.294 -7.218 1.00 0.00 O1- ATOM 0 H GLU A 16 12.899 -0.718 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 16 11.626 -0.994 -8.395 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.773 -2.128 -10.211 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.982 -1.347 -9.212 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.183 -4.224 -8.646 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.328 -3.873 -9.925 1.00 0.00 H new ATOM 228 N GLY A 17 10.679 -3.327 -6.895 1.00 0.00 N ATOM 229 CA GLY A 17 9.741 -4.427 -6.711 1.00 0.00 C ATOM 230 C GLY A 17 8.558 -3.996 -5.851 1.00 0.00 C ATOM 231 O GLY A 17 7.412 -4.348 -6.132 1.00 0.00 O ATOM 0 H GLY A 17 10.873 -2.787 -6.051 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.384 -4.772 -7.681 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.249 -5.269 -6.241 1.00 0.00 H new ATOM 235 N GLU A 18 8.843 -3.232 -4.800 1.00 0.00 N ATOM 236 CA GLU A 18 7.795 -2.758 -3.903 1.00 0.00 C ATOM 237 C GLU A 18 6.865 -1.790 -4.626 1.00 0.00 C ATOM 238 O GLU A 18 5.652 -1.811 -4.422 1.00 0.00 O ATOM 239 CB GLU A 18 8.421 -2.057 -2.696 1.00 0.00 C ATOM 240 CG GLU A 18 9.200 -3.074 -1.861 1.00 0.00 C ATOM 241 CD GLU A 18 8.242 -4.089 -1.250 1.00 0.00 C ATOM 242 OE1 GLU A 18 8.016 -5.112 -1.874 1.00 0.00 O ATOM 243 OE2 GLU A 18 7.748 -3.829 -0.164 1.00 0.00 O1- ATOM 0 H GLU A 18 9.785 -2.930 -4.550 1.00 0.00 H new ATOM 0 HA GLU A 18 7.215 -3.618 -3.567 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.085 -1.260 -3.030 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.644 -1.592 -2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.934 -3.584 -2.485 1.00 0.00 H new ATOM 0 HG3 GLU A 18 9.753 -2.563 -1.073 1.00 0.00 H new ATOM 250 N CYS A 19 7.444 -0.941 -5.469 1.00 0.00 N ATOM 251 CA CYS A 19 6.659 0.035 -6.214 1.00 0.00 C ATOM 252 C CYS A 19 6.024 -0.611 -7.442 1.00 0.00 C ATOM 253 O CYS A 19 5.257 -1.543 -7.266 1.00 0.00 O ATOM 254 CB CYS A 19 7.553 1.196 -6.651 1.00 0.00 C ATOM 255 SG CYS A 19 9.154 0.551 -7.197 1.00 0.00 S ATOM 256 OXT CYS A 19 6.313 -0.162 -8.539 1.00 0.00 O ATOM 0 H CYS A 19 8.447 -0.909 -5.652 1.00 0.00 H new ATOM 0 HA CYS A 19 5.867 0.409 -5.565 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.077 1.751 -7.460 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.692 1.893 -5.825 1.00 0.00 H new ATOM 0 HG CYS A 19 9.914 1.537 -7.571 1.00 0.00 H new