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 -73:sc= -0.103 USER MOD Single : A 4 HIS : no HD1:sc= -0.864 K(o=-0.86,f=-0.18) USER MOD Single : A 5 ASN : amide:sc= -0.0375 K(o=-0.038,f=-1.8!) USER MOD Single : A 6 HIS : no HD1:sc= -2.12! K(o=-2.1!,f=-1.1) USER MOD Single : A 10 MET CE :methyl -164:sc= -0.0294 (180deg=-0.33) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 32:sc= -0.472 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 19.002 2.791 1.230 1.00 0.00 N ATOM 14 CA ALA A 2 18.773 3.576 2.437 1.00 0.00 C ATOM 15 C ALA A 2 18.127 2.719 3.520 1.00 0.00 C ATOM 16 O ALA A 2 18.445 2.850 4.702 1.00 0.00 O ATOM 17 CB ALA A 2 17.864 4.765 2.122 1.00 0.00 C ATOM 0 HA ALA A 2 19.736 3.937 2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.698 5.346 3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.337 5.395 1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 2 16.908 4.402 1.743 1.00 0.00 H new ATOM 23 N CYS A 3 17.219 1.840 3.106 1.00 0.00 N ATOM 24 CA CYS A 3 16.534 0.964 4.050 1.00 0.00 C ATOM 25 C CYS A 3 17.478 -0.122 4.548 1.00 0.00 C ATOM 26 O CYS A 3 17.548 -1.210 3.979 1.00 0.00 O ATOM 27 CB CYS A 3 15.318 0.320 3.381 1.00 0.00 C ATOM 28 SG CYS A 3 14.564 1.498 2.234 1.00 0.00 S ATOM 0 H CYS A 3 16.942 1.716 2.132 1.00 0.00 H new ATOM 0 HA CYS A 3 16.203 1.562 4.899 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.619 -0.582 2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.593 0.017 4.136 1.00 0.00 H new ATOM 0 HG CYS A 3 13.953 2.428 2.906 1.00 0.00 H new ATOM 33 N HIS A 4 18.203 0.187 5.613 1.00 0.00 N ATOM 34 CA HIS A 4 19.147 -0.762 6.186 1.00 0.00 C ATOM 35 C HIS A 4 18.418 -2.005 6.690 1.00 0.00 C ATOM 36 O HIS A 4 18.986 -3.096 6.727 1.00 0.00 O ATOM 37 CB HIS A 4 19.907 -0.108 7.340 1.00 0.00 C ATOM 38 CG HIS A 4 20.722 1.045 6.816 1.00 0.00 C ATOM 39 ND1 HIS A 4 22.028 0.890 6.378 1.00 0.00 N ATOM 40 CD2 HIS A 4 20.426 2.375 6.652 1.00 0.00 C ATOM 41 CE1 HIS A 4 22.466 2.098 5.978 1.00 0.00 C ATOM 42 NE2 HIS A 4 21.530 3.039 6.123 1.00 0.00 N ATOM 0 H HIS A 4 18.156 1.084 6.097 1.00 0.00 H new ATOM 0 HA HIS A 4 19.852 -1.060 5.410 1.00 0.00 H new ATOM 0 HB2 HIS A 4 19.207 0.243 8.098 1.00 0.00 H new ATOM 0 HB3 HIS A 4 20.558 -0.838 7.821 1.00 0.00 H new ATOM 0 HD2 HIS A 4 19.481 2.837 6.896 1.00 0.00 H new ATOM 0 HE1 HIS A 4 23.455 2.284 5.587 1.00 0.00 H new ATOM 0 HE2 HIS A 4 21.607 4.030 5.895 1.00 0.00 H new ATOM 50 N ASN A 5 17.160 -1.832 7.089 1.00 0.00 N ATOM 51 CA ASN A 5 16.373 -2.950 7.598 1.00 0.00 C ATOM 52 C ASN A 5 15.472 -3.518 6.504 1.00 0.00 C ATOM 53 O ASN A 5 15.929 -4.258 5.632 1.00 0.00 O ATOM 54 CB ASN A 5 15.518 -2.489 8.779 1.00 0.00 C ATOM 55 CG ASN A 5 16.409 -2.187 9.980 1.00 0.00 C ATOM 56 OD1 ASN A 5 17.543 -2.663 10.048 1.00 0.00 O ATOM 57 ND2 ASN A 5 15.964 -1.417 10.936 1.00 0.00 N ATOM 0 H ASN A 5 16.669 -0.938 7.070 1.00 0.00 H new ATOM 0 HA ASN A 5 17.058 -3.731 7.927 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.951 -1.600 8.503 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.794 -3.261 9.038 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.556 -1.209 11.740 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.025 -1.023 10.878 1.00 0.00 H new ATOM 64 N HIS A 6 14.190 -3.166 6.557 1.00 0.00 N ATOM 65 CA HIS A 6 13.229 -3.646 5.569 1.00 0.00 C ATOM 66 C HIS A 6 12.154 -2.596 5.313 1.00 0.00 C ATOM 67 O HIS A 6 12.038 -1.619 6.053 1.00 0.00 O ATOM 68 CB HIS A 6 12.575 -4.941 6.054 1.00 0.00 C ATOM 69 CG HIS A 6 11.606 -4.629 7.160 1.00 0.00 C ATOM 70 ND1 HIS A 6 12.022 -4.395 8.462 1.00 0.00 N ATOM 71 CD2 HIS A 6 10.239 -4.510 7.178 1.00 0.00 C ATOM 72 CE1 HIS A 6 10.926 -4.147 9.200 1.00 0.00 C ATOM 73 NE2 HIS A 6 9.811 -4.205 8.467 1.00 0.00 N ATOM 0 H HIS A 6 13.794 -2.553 7.270 1.00 0.00 H new ATOM 0 HA HIS A 6 13.763 -3.839 4.639 1.00 0.00 H new ATOM 0 HB2 HIS A 6 12.057 -5.430 5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 6 13.337 -5.635 6.409 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.593 -4.634 6.322 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.945 -3.928 10.257 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.853 -4.058 8.783 1.00 0.00 H new ATOM 81 N ALA A 7 11.378 -2.799 4.255 1.00 0.00 N ATOM 82 CA ALA A 7 10.322 -1.858 3.906 1.00 0.00 C ATOM 83 C ALA A 7 9.517 -1.461 5.142 1.00 0.00 C ATOM 84 O ALA A 7 9.487 -2.188 6.135 1.00 0.00 O ATOM 85 CB ALA A 7 9.390 -2.480 2.864 1.00 0.00 C ATOM 0 H ALA A 7 11.459 -3.600 3.629 1.00 0.00 H new ATOM 0 HA ALA A 7 10.786 -0.963 3.491 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.604 -1.770 2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.960 -2.728 1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.942 -3.386 3.271 1.00 0.00 H new ATOM 91 N PRO A 8 8.863 -0.330 5.092 1.00 0.00 N ATOM 92 CA PRO A 8 8.884 0.567 3.901 1.00 0.00 C ATOM 93 C PRO A 8 10.267 1.150 3.650 1.00 0.00 C ATOM 94 O PRO A 8 11.025 1.400 4.587 1.00 0.00 O ATOM 95 CB PRO A 8 7.883 1.674 4.241 1.00 0.00 C ATOM 96 CG PRO A 8 7.733 1.645 5.725 1.00 0.00 C ATOM 97 CD PRO A 8 8.029 0.213 6.170 1.00 0.00 C ATOM 0 HA PRO A 8 8.627 0.029 2.989 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.245 2.645 3.904 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.926 1.501 3.748 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.421 2.347 6.197 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.725 1.941 6.018 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.551 0.192 7.127 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.112 -0.364 6.294 1.00 0.00 H new ATOM 114 N MET A 10 12.929 4.076 1.894 1.00 0.00 N ATOM 115 CA MET A 10 12.978 5.522 1.715 1.00 0.00 C ATOM 116 C MET A 10 12.797 5.882 0.243 1.00 0.00 C ATOM 117 O MET A 10 11.801 6.493 -0.139 1.00 0.00 O ATOM 118 CB MET A 10 14.317 6.063 2.223 1.00 0.00 C ATOM 119 CG MET A 10 14.638 7.383 1.519 1.00 0.00 C ATOM 120 SD MET A 10 15.832 8.319 2.505 1.00 0.00 S ATOM 121 CE MET A 10 17.165 8.346 1.282 1.00 0.00 C ATOM 0 HA MET A 10 12.168 5.974 2.287 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.273 6.216 3.301 1.00 0.00 H new ATOM 0 HB3 MET A 10 15.109 5.337 2.036 1.00 0.00 H new ATOM 0 HG2 MET A 10 15.043 7.188 0.526 1.00 0.00 H new ATOM 0 HG3 MET A 10 13.727 7.966 1.383 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.100 8.623 1.769 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.268 7.358 0.834 1.00 0.00 H new ATOM 0 HE3 MET A 10 16.931 9.074 0.505 1.00 0.00 H new ATOM 131 N PRO A 11 13.737 5.509 -0.581 1.00 0.00 N ATOM 132 CA PRO A 11 13.687 5.790 -2.049 1.00 0.00 C ATOM 133 C PRO A 11 12.479 5.131 -2.713 1.00 0.00 C ATOM 134 O PRO A 11 12.409 3.908 -2.842 1.00 0.00 O ATOM 135 CB PRO A 11 14.995 5.204 -2.582 1.00 0.00 C ATOM 136 CG PRO A 11 15.441 4.224 -1.544 1.00 0.00 C ATOM 137 CD PRO A 11 14.956 4.777 -0.211 1.00 0.00 C ATOM 0 HA PRO A 11 13.583 6.854 -2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.844 4.716 -3.545 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.742 5.983 -2.734 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.020 3.236 -1.733 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.526 4.115 -1.550 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.748 3.981 0.504 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.697 5.432 0.248 1.00 0.00 H new ATOM 145 N PRO A 12 11.529 5.920 -3.121 1.00 0.00 N ATOM 146 CA PRO A 12 10.281 5.421 -3.772 1.00 0.00 C ATOM 147 C PRO A 12 10.553 4.658 -5.066 1.00 0.00 C ATOM 148 O PRO A 12 10.639 5.252 -6.141 1.00 0.00 O ATOM 149 CB PRO A 12 9.473 6.695 -4.049 1.00 0.00 C ATOM 150 CG PRO A 12 10.063 7.744 -3.168 1.00 0.00 C ATOM 151 CD PRO A 12 11.534 7.383 -3.007 1.00 0.00 C ATOM 0 HA PRO A 12 9.758 4.707 -3.136 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.540 6.981 -5.099 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.416 6.545 -3.827 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.951 8.733 -3.611 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.560 7.769 -2.201 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.150 7.846 -3.778 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.927 7.712 -2.045 1.00 0.00 H new ATOM 168 N TYR A 14 13.127 2.165 -5.232 1.00 0.00 N ATOM 169 CA TYR A 14 14.556 1.891 -5.309 1.00 0.00 C ATOM 170 C TYR A 14 14.799 0.510 -5.905 1.00 0.00 C ATOM 171 O TYR A 14 15.643 0.336 -6.784 1.00 0.00 O ATOM 172 CB TYR A 14 15.164 1.951 -3.914 1.00 0.00 C ATOM 173 CG TYR A 14 16.646 1.691 -3.993 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.516 2.734 -4.325 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.150 0.413 -3.731 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.893 2.501 -4.396 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.528 0.178 -3.801 1.00 0.00 C ATOM 178 CZ TYR A 14 19.400 1.221 -4.134 1.00 0.00 C ATOM 179 OH TYR A 14 20.759 0.990 -4.203 1.00 0.00 O ATOM 0 HA TYR A 14 15.022 2.641 -5.947 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.980 2.929 -3.469 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.690 1.212 -3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.124 3.720 -4.527 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.477 -0.392 -3.475 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.565 3.307 -4.652 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.919 -0.808 -3.598 1.00 0.00 H new ATOM 0 HH TYR A 14 20.942 0.051 -3.992 1.00 0.00 H new ATOM 189 N TRP A 15 14.051 -0.467 -5.409 1.00 0.00 N ATOM 190 CA TRP A 15 14.181 -1.839 -5.883 1.00 0.00 C ATOM 191 C TRP A 15 13.380 -2.023 -7.166 1.00 0.00 C ATOM 192 O TRP A 15 13.347 -3.110 -7.741 1.00 0.00 O ATOM 193 CB TRP A 15 13.668 -2.812 -4.814 1.00 0.00 C ATOM 194 CG TRP A 15 13.775 -2.177 -3.463 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.783 -2.371 -2.583 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.853 -1.244 -2.829 1.00 0.00 C ATOM 197 NE1 TRP A 15 14.539 -1.615 -1.449 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.360 -0.903 -1.554 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.637 -0.665 -3.235 1.00 0.00 C ATOM 200 CZ2 TRP A 15 12.686 -0.020 -0.711 1.00 0.00 C ATOM 201 CZ3 TRP A 15 10.955 0.225 -2.390 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.479 0.547 -1.130 1.00 0.00 C ATOM 0 H TRP A 15 13.349 -0.336 -4.680 1.00 0.00 H new ATOM 0 HA TRP A 15 15.233 -2.045 -6.083 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.632 -3.080 -5.020 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.247 -3.735 -4.840 1.00 0.00 H new ATOM 0 HD1 TRP A 15 15.639 -3.011 -2.739 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.154 -1.587 -0.636 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.225 -0.907 -4.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 13.094 0.224 0.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.022 0.664 -2.712 1.00 0.00 H new ATOM 0 HH2 TRP A 15 10.951 1.232 -0.484 1.00 0.00 H new ATOM 213 N GLU A 16 12.727 -0.949 -7.600 1.00 0.00 N ATOM 214 CA GLU A 16 11.916 -0.991 -8.811 1.00 0.00 C ATOM 215 C GLU A 16 11.049 -2.244 -8.827 1.00 0.00 C ATOM 216 O GLU A 16 10.587 -2.680 -9.882 1.00 0.00 O ATOM 217 CB GLU A 16 12.812 -0.964 -10.052 1.00 0.00 C ATOM 218 CG GLU A 16 13.751 -2.173 -10.039 1.00 0.00 C ATOM 219 CD GLU A 16 14.602 -2.183 -11.305 1.00 0.00 C ATOM 220 OE1 GLU A 16 15.086 -1.128 -11.680 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.754 -3.247 -11.884 1.00 0.00 O1- ATOM 0 H GLU A 16 12.744 -0.042 -7.133 1.00 0.00 H new ATOM 0 HA GLU A 16 11.269 -0.114 -8.822 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.200 -0.977 -10.954 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.392 -0.041 -10.073 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.393 -2.136 -9.159 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.172 -3.094 -9.973 1.00 0.00 H new ATOM 228 N GLY A 17 10.830 -2.818 -7.648 1.00 0.00 N ATOM 229 CA GLY A 17 10.014 -4.020 -7.533 1.00 0.00 C ATOM 230 C GLY A 17 8.798 -3.773 -6.648 1.00 0.00 C ATOM 231 O GLY A 17 7.674 -4.126 -7.004 1.00 0.00 O ATOM 0 H GLY A 17 11.204 -2.472 -6.764 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.689 -4.339 -8.523 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.612 -4.831 -7.117 1.00 0.00 H new ATOM 235 N GLU A 18 9.032 -3.161 -5.490 1.00 0.00 N ATOM 236 CA GLU A 18 7.949 -2.870 -4.557 1.00 0.00 C ATOM 237 C GLU A 18 6.983 -1.851 -5.153 1.00 0.00 C ATOM 238 O GLU A 18 5.771 -1.947 -4.964 1.00 0.00 O ATOM 239 CB GLU A 18 8.522 -2.324 -3.249 1.00 0.00 C ATOM 240 CG GLU A 18 9.288 -3.430 -2.522 1.00 0.00 C ATOM 241 CD GLU A 18 9.957 -2.866 -1.274 1.00 0.00 C ATOM 242 OE1 GLU A 18 9.822 -1.677 -1.040 1.00 0.00 O ATOM 243 OE2 GLU A 18 10.594 -3.632 -0.569 1.00 0.00 O1- ATOM 0 H GLU A 18 9.955 -2.859 -5.178 1.00 0.00 H new ATOM 0 HA GLU A 18 7.407 -3.795 -4.361 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.185 -1.483 -3.454 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.717 -1.949 -2.616 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.607 -4.235 -2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.039 -3.860 -3.185 1.00 0.00 H new ATOM 250 N CYS A 19 7.531 -0.874 -5.867 1.00 0.00 N ATOM 251 CA CYS A 19 6.710 0.161 -6.483 1.00 0.00 C ATOM 252 C CYS A 19 6.080 -0.348 -7.776 1.00 0.00 C ATOM 253 O CYS A 19 6.623 -1.277 -8.350 1.00 0.00 O ATOM 254 CB CYS A 19 7.565 1.393 -6.780 1.00 0.00 C ATOM 255 SG CYS A 19 9.157 0.872 -7.463 1.00 0.00 S ATOM 256 OXT CYS A 19 5.064 0.200 -8.171 1.00 0.00 O ATOM 0 H CYS A 19 8.533 -0.777 -6.033 1.00 0.00 H new ATOM 0 HA CYS A 19 5.914 0.428 -5.788 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.050 2.045 -7.486 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.720 1.970 -5.868 1.00 0.00 H new ATOM 0 HG CYS A 19 8.998 -0.220 -8.150 1.00 0.00 H new