USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 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 86:sc= -4.68! USER MOD Single : A 4 HIS : no HE2:sc= -7.09! C(o=-7.1!,f=-13!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.0071 X(o=-0.0071,f=-0.0071) USER MOD Single : A 10 MET CE :methyl -155:sc= -0.51 (180deg=-2.06!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.0744 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 20.044 2.101 2.683 1.00 0.00 N ATOM 14 CA ALA A 2 18.858 2.888 2.999 1.00 0.00 C ATOM 15 C ALA A 2 17.811 2.022 3.687 1.00 0.00 C ATOM 16 O ALA A 2 17.647 0.847 3.357 1.00 0.00 O ATOM 17 CB ALA A 2 18.269 3.484 1.721 1.00 0.00 C ATOM 0 HA ALA A 2 19.149 3.694 3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.384 4.070 1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.009 4.127 1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 2 17.994 2.680 1.038 1.00 0.00 H new ATOM 23 N CYS A 3 17.104 2.607 4.647 1.00 0.00 N ATOM 24 CA CYS A 3 16.074 1.879 5.380 1.00 0.00 C ATOM 25 C CYS A 3 16.702 0.830 6.294 1.00 0.00 C ATOM 26 O CYS A 3 16.254 0.630 7.424 1.00 0.00 O ATOM 27 CB CYS A 3 15.115 1.196 4.400 1.00 0.00 C ATOM 28 SG CYS A 3 15.234 1.992 2.778 1.00 0.00 S ATOM 0 H CYS A 3 17.224 3.578 4.935 1.00 0.00 H new ATOM 0 HA CYS A 3 15.521 2.592 5.991 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.359 0.137 4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.093 1.259 4.773 1.00 0.00 H new ATOM 0 HG CYS A 3 16.209 1.459 2.104 1.00 0.00 H new ATOM 33 N HIS A 4 17.740 0.160 5.803 1.00 0.00 N ATOM 34 CA HIS A 4 18.416 -0.863 6.590 1.00 0.00 C ATOM 35 C HIS A 4 17.415 -1.878 7.132 1.00 0.00 C ATOM 36 O HIS A 4 17.757 -2.714 7.968 1.00 0.00 O ATOM 37 CB HIS A 4 19.167 -0.210 7.752 1.00 0.00 C ATOM 38 CG HIS A 4 18.213 0.045 8.887 1.00 0.00 C ATOM 39 ND1 HIS A 4 17.623 -0.985 9.602 1.00 0.00 N ATOM 40 CD2 HIS A 4 17.733 1.207 9.440 1.00 0.00 C ATOM 41 CE1 HIS A 4 16.831 -0.428 10.537 1.00 0.00 C ATOM 42 NE2 HIS A 4 16.861 0.906 10.482 1.00 0.00 N ATOM 0 H HIS A 4 18.128 0.306 4.871 1.00 0.00 H new ATOM 0 HA HIS A 4 19.123 -1.384 5.944 1.00 0.00 H new ATOM 0 HB2 HIS A 4 19.979 -0.857 8.084 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.619 0.727 7.426 1.00 0.00 H new ATOM 0 HD1 HIS A 4 17.763 -1.983 9.448 1.00 0.00 H new ATOM 0 HD2 HIS A 4 17.993 2.204 9.115 1.00 0.00 H new ATOM 0 HE1 HIS A 4 16.243 -0.992 11.246 1.00 0.00 H new ATOM 50 N ASN A 5 16.177 -1.801 6.652 1.00 0.00 N ATOM 51 CA ASN A 5 15.140 -2.725 7.099 1.00 0.00 C ATOM 52 C ASN A 5 14.304 -3.206 5.917 1.00 0.00 C ATOM 53 O ASN A 5 13.353 -2.537 5.512 1.00 0.00 O ATOM 54 CB ASN A 5 14.234 -2.037 8.123 1.00 0.00 C ATOM 55 CG ASN A 5 13.244 -3.043 8.700 1.00 0.00 C ATOM 56 OD1 ASN A 5 12.051 -2.979 8.406 1.00 0.00 O ATOM 57 ND2 ASN A 5 13.671 -3.977 9.505 1.00 0.00 N ATOM 0 H ASN A 5 15.870 -1.116 5.961 1.00 0.00 H new ATOM 0 HA ASN A 5 15.622 -3.586 7.562 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.836 -1.607 8.923 1.00 0.00 H new ATOM 0 HB3 ASN A 5 13.696 -1.215 7.651 1.00 0.00 H new ATOM 0 HD21 ASN A 5 13.015 -4.656 9.892 1.00 0.00 H new ATOM 0 HD22 ASN A 5 14.660 -4.028 9.747 1.00 0.00 H new ATOM 64 N HIS A 6 14.668 -4.367 5.372 1.00 0.00 N ATOM 65 CA HIS A 6 13.948 -4.933 4.233 1.00 0.00 C ATOM 66 C HIS A 6 12.781 -4.038 3.835 1.00 0.00 C ATOM 67 O HIS A 6 11.622 -4.359 4.090 1.00 0.00 O ATOM 68 CB HIS A 6 13.429 -6.330 4.579 1.00 0.00 C ATOM 69 CG HIS A 6 14.594 -7.262 4.769 1.00 0.00 C ATOM 70 ND1 HIS A 6 15.213 -7.898 3.704 1.00 0.00 N ATOM 71 CD2 HIS A 6 15.265 -7.673 5.894 1.00 0.00 C ATOM 72 CE1 HIS A 6 16.209 -8.652 4.206 1.00 0.00 C ATOM 73 NE2 HIS A 6 16.285 -8.550 5.535 1.00 0.00 N ATOM 0 H HIS A 6 15.453 -4.931 5.699 1.00 0.00 H new ATOM 0 HA HIS A 6 14.639 -5.002 3.393 1.00 0.00 H new ATOM 0 HB2 HIS A 6 12.827 -6.292 5.487 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.781 -6.697 3.783 1.00 0.00 H new ATOM 0 HD2 HIS A 6 15.037 -7.363 6.903 1.00 0.00 H new ATOM 0 HE1 HIS A 6 16.866 -9.265 3.607 1.00 0.00 H new ATOM 0 HE2 HIS A 6 16.948 -9.015 6.155 1.00 0.00 H new ATOM 81 N ALA A 7 13.099 -2.905 3.218 1.00 0.00 N ATOM 82 CA ALA A 7 12.072 -1.961 2.798 1.00 0.00 C ATOM 83 C ALA A 7 11.126 -1.643 3.955 1.00 0.00 C ATOM 84 O ALA A 7 11.058 -2.380 4.938 1.00 0.00 O ATOM 85 CB ALA A 7 11.277 -2.543 1.629 1.00 0.00 C ATOM 0 H ALA A 7 14.054 -2.620 2.999 1.00 0.00 H new ATOM 0 HA ALA A 7 12.560 -1.039 2.482 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.511 -1.832 1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.949 -2.738 0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.804 -3.475 1.939 1.00 0.00 H new ATOM 91 N PRO A 8 10.402 -0.566 3.849 1.00 0.00 N ATOM 92 CA PRO A 8 10.463 0.345 2.669 1.00 0.00 C ATOM 93 C PRO A 8 11.769 1.124 2.621 1.00 0.00 C ATOM 94 O PRO A 8 12.729 0.789 3.317 1.00 0.00 O ATOM 95 CB PRO A 8 9.276 1.297 2.855 1.00 0.00 C ATOM 96 CG PRO A 8 8.481 0.749 4.001 1.00 0.00 C ATOM 97 CD PRO A 8 9.437 -0.096 4.839 1.00 0.00 C ATOM 0 HA PRO A 8 10.417 -0.211 1.732 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.618 2.310 3.067 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.671 1.348 1.950 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.055 1.556 4.597 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.648 0.146 3.640 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.915 0.491 5.623 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.923 -0.923 5.328 1.00 0.00 H new ATOM 114 N MET A 10 13.575 5.295 1.167 1.00 0.00 N ATOM 115 CA MET A 10 13.332 6.679 0.778 1.00 0.00 C ATOM 116 C MET A 10 12.719 6.740 -0.618 1.00 0.00 C ATOM 117 O MET A 10 11.558 7.116 -0.779 1.00 0.00 O ATOM 118 CB MET A 10 14.647 7.464 0.802 1.00 0.00 C ATOM 119 CG MET A 10 14.804 8.160 2.155 1.00 0.00 C ATOM 120 SD MET A 10 16.208 9.302 2.084 1.00 0.00 S ATOM 121 CE MET A 10 17.383 8.170 1.299 1.00 0.00 C ATOM 0 HA MET A 10 12.633 7.124 1.487 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.487 6.792 0.628 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.657 8.201 -0.001 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.892 8.702 2.406 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.961 7.421 2.941 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.400 8.472 1.547 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.208 7.156 1.659 1.00 0.00 H new ATOM 0 HE3 MET A 10 17.249 8.199 0.218 1.00 0.00 H new ATOM 131 N PRO A 11 13.473 6.373 -1.618 1.00 0.00 N ATOM 132 CA PRO A 11 12.995 6.383 -3.035 1.00 0.00 C ATOM 133 C PRO A 11 11.838 5.410 -3.256 1.00 0.00 C ATOM 134 O PRO A 11 12.029 4.194 -3.303 1.00 0.00 O ATOM 135 CB PRO A 11 14.227 5.963 -3.839 1.00 0.00 C ATOM 136 CG PRO A 11 15.111 5.252 -2.865 1.00 0.00 C ATOM 137 CD PRO A 11 14.862 5.908 -1.513 1.00 0.00 C ATOM 0 HA PRO A 11 12.605 7.357 -3.329 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.952 5.312 -4.668 1.00 0.00 H new ATOM 0 HB3 PRO A 11 14.731 6.829 -4.268 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.877 4.188 -2.831 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.158 5.339 -3.154 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.989 5.202 -0.693 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.551 6.733 -1.333 1.00 0.00 H new ATOM 145 N PRO A 12 10.652 5.928 -3.382 1.00 0.00 N ATOM 146 CA PRO A 12 9.422 5.102 -3.593 1.00 0.00 C ATOM 147 C PRO A 12 9.431 4.360 -4.927 1.00 0.00 C ATOM 148 O PRO A 12 8.946 4.873 -5.937 1.00 0.00 O ATOM 149 CB PRO A 12 8.280 6.122 -3.544 1.00 0.00 C ATOM 150 CG PRO A 12 8.869 7.359 -2.946 1.00 0.00 C ATOM 151 CD PRO A 12 10.342 7.358 -3.335 1.00 0.00 C ATOM 0 HA PRO A 12 9.334 4.317 -2.841 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.887 6.318 -4.542 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.450 5.752 -2.941 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.367 8.250 -3.322 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.752 7.361 -1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.509 7.842 -4.297 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.956 7.883 -2.603 1.00 0.00 H new ATOM 168 N TYR A 14 12.400 2.365 -5.666 1.00 0.00 N ATOM 169 CA TYR A 14 13.813 2.204 -5.973 1.00 0.00 C ATOM 170 C TYR A 14 14.106 0.765 -6.376 1.00 0.00 C ATOM 171 O TYR A 14 14.844 0.508 -7.327 1.00 0.00 O ATOM 172 CB TYR A 14 14.647 2.564 -4.750 1.00 0.00 C ATOM 173 CG TYR A 14 16.112 2.460 -5.083 1.00 0.00 C ATOM 174 CD1 TYR A 14 16.806 3.592 -5.521 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.777 1.236 -4.953 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.168 3.503 -5.828 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.139 1.145 -5.260 1.00 0.00 C ATOM 178 CZ TYR A 14 18.836 2.278 -5.698 1.00 0.00 C ATOM 179 OH TYR A 14 20.179 2.189 -6.000 1.00 0.00 O ATOM 0 HA TYR A 14 14.069 2.865 -6.801 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.410 3.576 -4.422 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.404 1.896 -3.923 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.290 4.536 -5.622 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.239 0.362 -4.616 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.704 4.378 -6.165 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.653 0.201 -5.159 1.00 0.00 H new ATOM 0 HH TYR A 14 20.487 1.270 -5.855 1.00 0.00 H new ATOM 189 N TRP A 15 13.521 -0.167 -5.636 1.00 0.00 N ATOM 190 CA TRP A 15 13.717 -1.585 -5.903 1.00 0.00 C ATOM 191 C TRP A 15 12.875 -2.009 -7.099 1.00 0.00 C ATOM 192 O TRP A 15 12.898 -3.169 -7.511 1.00 0.00 O ATOM 193 CB TRP A 15 13.316 -2.410 -4.675 1.00 0.00 C ATOM 194 CG TRP A 15 13.478 -1.582 -3.439 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.547 -1.616 -2.607 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.561 -0.596 -2.884 1.00 0.00 C ATOM 197 NE1 TRP A 15 14.341 -0.711 -1.580 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.131 -0.059 -1.707 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.300 -0.121 -3.288 1.00 0.00 C ATOM 200 CZ2 TRP A 15 12.473 0.917 -0.957 1.00 0.00 C ATOM 201 CZ3 TRP A 15 10.636 0.861 -2.535 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.222 1.379 -1.371 1.00 0.00 C ATOM 0 H TRP A 15 12.907 0.033 -4.846 1.00 0.00 H new ATOM 0 HA TRP A 15 14.770 -1.759 -6.124 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.282 -2.742 -4.769 1.00 0.00 H new ATOM 0 HB3 TRP A 15 13.934 -3.306 -4.608 1.00 0.00 H new ATOM 0 HD1 TRP A 15 15.417 -2.245 -2.726 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.003 -0.546 -0.822 1.00 0.00 H new ATOM 0 HE3 TRP A 15 10.840 -0.514 -4.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 12.929 1.313 -0.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 9.668 1.219 -2.854 1.00 0.00 H new ATOM 0 HH2 TRP A 15 10.707 2.134 -0.796 1.00 0.00 H new ATOM 213 N GLU A 16 12.123 -1.058 -7.646 1.00 0.00 N ATOM 214 CA GLU A 16 11.265 -1.333 -8.792 1.00 0.00 C ATOM 215 C GLU A 16 10.528 -2.652 -8.600 1.00 0.00 C ATOM 216 O GLU A 16 10.048 -3.252 -9.561 1.00 0.00 O ATOM 217 CB GLU A 16 12.096 -1.385 -10.078 1.00 0.00 C ATOM 218 CG GLU A 16 13.081 -2.554 -10.012 1.00 0.00 C ATOM 219 CD GLU A 16 13.878 -2.634 -11.311 1.00 0.00 C ATOM 220 OE1 GLU A 16 13.326 -2.289 -12.342 1.00 0.00 O ATOM 221 OE2 GLU A 16 15.027 -3.040 -11.254 1.00 0.00 O1- ATOM 0 H GLU A 16 12.091 -0.094 -7.315 1.00 0.00 H new ATOM 0 HA GLU A 16 10.534 -0.529 -8.874 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.440 -1.498 -10.941 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.638 -0.448 -10.210 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.757 -2.424 -9.167 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.542 -3.487 -9.848 1.00 0.00 H new ATOM 228 N GLY A 17 10.440 -3.096 -7.350 1.00 0.00 N ATOM 229 CA GLY A 17 9.758 -4.345 -7.038 1.00 0.00 C ATOM 230 C GLY A 17 8.617 -4.111 -6.053 1.00 0.00 C ATOM 231 O GLY A 17 7.514 -4.626 -6.230 1.00 0.00 O ATOM 0 H GLY A 17 10.830 -2.612 -6.542 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.368 -4.789 -7.954 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.468 -5.056 -6.616 1.00 0.00 H new ATOM 235 N GLU A 18 8.893 -3.332 -5.013 1.00 0.00 N ATOM 236 CA GLU A 18 7.885 -3.035 -4.000 1.00 0.00 C ATOM 237 C GLU A 18 6.752 -2.208 -4.596 1.00 0.00 C ATOM 238 O GLU A 18 5.590 -2.366 -4.220 1.00 0.00 O ATOM 239 CB GLU A 18 8.521 -2.267 -2.840 1.00 0.00 C ATOM 240 CG GLU A 18 9.509 -3.175 -2.106 1.00 0.00 C ATOM 241 CD GLU A 18 8.767 -4.349 -1.477 1.00 0.00 C ATOM 242 OE1 GLU A 18 7.566 -4.234 -1.293 1.00 0.00 O ATOM 243 OE2 GLU A 18 9.410 -5.345 -1.189 1.00 0.00 O1- ATOM 0 H GLU A 18 9.801 -2.897 -4.849 1.00 0.00 H new ATOM 0 HA GLU A 18 7.478 -3.978 -3.634 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.034 -1.381 -3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.749 -1.921 -2.153 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.265 -3.541 -2.801 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.032 -2.609 -1.335 1.00 0.00 H new ATOM 250 N CYS A 19 7.098 -1.322 -5.522 1.00 0.00 N ATOM 251 CA CYS A 19 6.102 -0.469 -6.161 1.00 0.00 C ATOM 252 C CYS A 19 5.509 -1.159 -7.386 1.00 0.00 C ATOM 253 O CYS A 19 5.522 -2.378 -7.420 1.00 0.00 O ATOM 254 CB CYS A 19 6.743 0.854 -6.579 1.00 0.00 C ATOM 255 SG CYS A 19 8.360 0.532 -7.326 1.00 0.00 S ATOM 256 OXT CYS A 19 5.051 -0.457 -8.273 1.00 0.00 O ATOM 0 H CYS A 19 8.054 -1.175 -5.846 1.00 0.00 H new ATOM 0 HA CYS A 19 5.302 -0.277 -5.446 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.100 1.374 -7.289 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.854 1.506 -5.713 1.00 0.00 H new ATOM 0 HG CYS A 19 8.905 1.657 -7.684 1.00 0.00 H new