USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 104 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 Set 1.1: A 3 CYS SG : rot -149:sc= 2.17 USER MOD Set 1.2: A 6 CYS SG : rot -141:sc= 0.255! USER MOD Set 1.3: A 8 LYS NZ :NH3+ -121:sc= -0.153 (180deg=-1.63!) USER MOD Set 1.4: A 11 HIS : no HD1:sc= -0.724 K(o=2.3,f=-8.6!) USER MOD Set 1.5: A 16 CYS SG : rot 144:sc= 0.723! USER MOD Single : A 5 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.328) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -170:sc= 0 (180deg=-0.169) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.443 -7.731 -11.931 1.00 0.00 N ATOM 26 CA GLY A 2 2.557 -7.726 -10.758 1.00 0.00 C ATOM 27 C GLY A 2 3.043 -6.749 -9.673 1.00 0.00 C ATOM 28 O GLY A 2 3.974 -5.976 -9.916 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.548 -7.452 -11.067 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.501 -8.732 -10.342 1.00 0.00 H new ATOM 32 N CYS A 3 2.438 -6.809 -8.482 1.00 0.00 N ATOM 33 CA CYS A 3 2.857 -6.061 -7.295 1.00 0.00 C ATOM 34 C CYS A 3 4.194 -6.579 -6.760 1.00 0.00 C ATOM 35 O CYS A 3 4.493 -7.779 -6.777 1.00 0.00 O ATOM 36 CB CYS A 3 1.714 -6.118 -6.271 1.00 0.00 C ATOM 37 SG CYS A 3 1.990 -5.308 -4.673 1.00 0.00 S ATOM 0 H CYS A 3 1.621 -7.396 -8.314 1.00 0.00 H new ATOM 0 HA CYS A 3 3.042 -5.015 -7.538 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.830 -5.673 -6.727 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.482 -7.166 -6.082 1.00 0.00 H new ATOM 0 HG CYS A 3 1.332 -5.940 -3.747 1.00 0.00 H new ATOM 42 N TRP A 4 5.000 -5.636 -6.283 1.00 0.00 N ATOM 43 CA TRP A 4 6.321 -5.869 -5.690 1.00 0.00 C ATOM 44 C TRP A 4 6.295 -5.748 -4.163 1.00 0.00 C ATOM 45 O TRP A 4 7.215 -6.224 -3.486 1.00 0.00 O ATOM 46 CB TRP A 4 7.315 -4.889 -6.326 1.00 0.00 C ATOM 47 CG TRP A 4 7.389 -4.915 -7.826 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.113 -5.977 -8.615 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.751 -3.838 -8.741 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.295 -5.646 -9.941 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.685 -4.334 -10.079 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.132 -2.490 -8.570 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.996 -3.541 -11.190 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.442 -1.682 -9.679 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.371 -2.205 -10.983 1.00 0.00 C ATOM 0 H TRP A 4 4.745 -4.649 -6.297 1.00 0.00 H new ATOM 0 HA TRP A 4 6.636 -6.892 -5.897 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.052 -3.879 -6.011 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.308 -5.099 -5.928 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.796 -6.946 -8.258 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.158 -6.291 -10.719 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.186 -2.073 -7.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.948 -3.950 -12.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.736 -0.654 -9.528 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.606 -1.575 -11.828 1.00 0.00 H new ATOM 66 N LYS A 5 5.221 -5.155 -3.623 1.00 0.00 N ATOM 67 CA LYS A 5 5.080 -4.835 -2.203 1.00 0.00 C ATOM 68 C LYS A 5 4.546 -6.039 -1.435 1.00 0.00 C ATOM 69 O LYS A 5 5.263 -6.631 -0.631 1.00 0.00 O ATOM 70 CB LYS A 5 4.206 -3.578 -2.010 1.00 0.00 C ATOM 71 CG LYS A 5 4.452 -2.407 -2.978 1.00 0.00 C ATOM 72 CD LYS A 5 5.904 -1.947 -3.122 1.00 0.00 C ATOM 73 CE LYS A 5 6.612 -1.549 -1.824 1.00 0.00 C ATOM 74 NZ LYS A 5 7.816 -2.361 -1.535 1.00 0.00 N ATOM 0 H LYS A 5 4.410 -4.880 -4.177 1.00 0.00 H new ATOM 0 HA LYS A 5 6.063 -4.603 -1.793 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.161 -3.875 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.353 -3.215 -0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.083 -2.693 -3.963 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.854 -1.558 -2.648 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.474 -2.748 -3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.929 -1.096 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.897 -0.499 -1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.912 -1.643 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.480 -1.805 -0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.540 -3.218 -1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.275 -2.632 -2.428 1.00 0.00 H new ATOM 88 N CYS A 6 3.313 -6.431 -1.752 1.00 0.00 N ATOM 89 CA CYS A 6 2.624 -7.580 -1.181 1.00 0.00 C ATOM 90 C CYS A 6 2.827 -8.865 -2.005 1.00 0.00 C ATOM 91 O CYS A 6 2.852 -9.964 -1.444 1.00 0.00 O ATOM 92 CB CYS A 6 1.148 -7.202 -1.005 1.00 0.00 C ATOM 93 SG CYS A 6 0.321 -6.900 -2.596 1.00 0.00 S ATOM 0 H CYS A 6 2.747 -5.935 -2.441 1.00 0.00 H new ATOM 0 HA CYS A 6 3.052 -7.821 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.631 -8.002 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.075 -6.309 -0.384 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.487 -5.889 -2.480 1.00 0.00 H new ATOM 98 N GLY A 7 3.001 -8.729 -3.325 1.00 0.00 N ATOM 99 CA GLY A 7 3.082 -9.843 -4.280 1.00 0.00 C ATOM 100 C GLY A 7 1.725 -10.260 -4.861 1.00 0.00 C ATOM 101 O GLY A 7 1.503 -11.439 -5.143 1.00 0.00 O ATOM 0 H GLY A 7 3.092 -7.816 -3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.746 -9.561 -5.097 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.534 -10.702 -3.784 1.00 0.00 H new ATOM 105 N LYS A 8 0.794 -9.311 -4.998 1.00 0.00 N ATOM 106 CA LYS A 8 -0.536 -9.468 -5.611 1.00 0.00 C ATOM 107 C LYS A 8 -0.634 -8.782 -6.952 1.00 0.00 C ATOM 108 O LYS A 8 -0.614 -7.566 -7.076 1.00 0.00 O ATOM 109 CB LYS A 8 -1.587 -8.876 -4.667 1.00 0.00 C ATOM 110 CG LYS A 8 -1.799 -9.679 -3.376 1.00 0.00 C ATOM 111 CD LYS A 8 -2.856 -9.006 -2.491 1.00 0.00 C ATOM 112 CE LYS A 8 -2.781 -9.507 -1.044 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.861 -8.680 -0.228 1.00 0.00 N ATOM 0 H LYS A 8 0.953 -8.359 -4.667 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.707 -10.532 -5.773 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.292 -7.860 -4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.537 -8.805 -5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.113 -10.694 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.858 -9.759 -2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.714 -7.926 -2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.849 -9.204 -2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.777 -9.490 -0.600 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.445 -10.544 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.104 -9.280 0.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.444 -7.936 -0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.389 -8.243 0.554 1.00 0.00 H new ATOM 127 N GLU A 9 -0.757 -9.592 -7.980 1.00 0.00 N ATOM 128 CA GLU A 9 -0.838 -9.103 -9.338 1.00 0.00 C ATOM 129 C GLU A 9 -2.135 -8.328 -9.614 1.00 0.00 C ATOM 130 O GLU A 9 -3.086 -8.342 -8.825 1.00 0.00 O ATOM 131 CB GLU A 9 -0.677 -10.257 -10.311 1.00 0.00 C ATOM 132 CG GLU A 9 0.332 -11.353 -9.928 1.00 0.00 C ATOM 133 CD GLU A 9 0.316 -12.472 -10.965 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.525 -13.393 -10.822 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.131 -12.445 -11.914 1.00 0.00 O ATOM 0 H GLU A 9 -0.804 -10.608 -7.898 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.023 -8.393 -9.480 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.652 -10.725 -10.446 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.383 -9.848 -11.277 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.333 -10.927 -9.858 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.087 -11.755 -8.945 1.00 0.00 H new ATOM 142 N GLY A 10 -2.142 -7.636 -10.753 1.00 0.00 N ATOM 143 CA GLY A 10 -3.225 -6.758 -11.170 1.00 0.00 C ATOM 144 C GLY A 10 -3.061 -5.295 -10.720 1.00 0.00 C ATOM 145 O GLY A 10 -3.774 -4.420 -11.218 1.00 0.00 O ATOM 0 H GLY A 10 -1.375 -7.674 -11.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.302 -6.785 -12.257 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.164 -7.145 -10.774 1.00 0.00 H new ATOM 149 N HIS A 11 -2.113 -5.020 -9.816 1.00 0.00 N ATOM 150 CA HIS A 11 -1.711 -3.695 -9.329 1.00 0.00 C ATOM 151 C HIS A 11 -0.190 -3.612 -9.087 1.00 0.00 C ATOM 152 O HIS A 11 0.533 -4.544 -9.447 1.00 0.00 O ATOM 153 CB HIS A 11 -2.470 -3.375 -8.039 1.00 0.00 C ATOM 154 CG HIS A 11 -2.204 -4.289 -6.866 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.945 -5.363 -6.455 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.267 -4.078 -5.898 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.449 -5.774 -5.269 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.350 -5.067 -4.900 1.00 0.00 N ATOM 0 H HIS A 11 -1.572 -5.765 -9.377 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.959 -2.961 -10.095 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.226 -2.355 -7.741 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.538 -3.397 -8.255 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.558 -3.263 -5.897 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.877 -6.573 -4.681 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.737 -5.216 -4.099 1.00 0.00 H new ATOM 166 N GLN A 12 0.307 -2.517 -8.488 1.00 0.00 N ATOM 167 CA GLN A 12 1.723 -2.364 -8.147 1.00 0.00 C ATOM 168 C GLN A 12 1.987 -1.685 -6.793 1.00 0.00 C ATOM 169 O GLN A 12 2.558 -2.331 -5.926 1.00 0.00 O ATOM 170 CB GLN A 12 2.458 -1.696 -9.316 1.00 0.00 C ATOM 171 CG GLN A 12 3.900 -2.220 -9.467 1.00 0.00 C ATOM 172 CD GLN A 12 4.472 -1.847 -10.836 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.175 -0.865 -11.038 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.084 -2.554 -11.876 1.00 0.00 N ATOM 0 H GLN A 12 -0.266 -1.714 -8.228 1.00 0.00 H new ATOM 0 HA GLN A 12 2.132 -3.364 -7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.908 -1.876 -10.240 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.479 -0.617 -9.162 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.528 -1.803 -8.680 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.913 -3.303 -9.345 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.498 -3.378 -11.743 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.370 -2.278 -12.816 1.00 0.00 H new ATOM 183 N MET A 13 1.575 -0.428 -6.586 1.00 0.00 N ATOM 184 CA MET A 13 1.777 0.313 -5.315 1.00 0.00 C ATOM 185 C MET A 13 0.605 1.259 -5.019 1.00 0.00 C ATOM 186 O MET A 13 0.063 1.279 -3.918 1.00 0.00 O ATOM 187 CB MET A 13 3.081 1.138 -5.360 1.00 0.00 C ATOM 188 CG MET A 13 4.307 0.339 -5.814 1.00 0.00 C ATOM 189 SD MET A 13 5.882 1.240 -5.795 1.00 0.00 S ATOM 190 CE MET A 13 5.554 2.443 -7.103 1.00 0.00 C ATOM 0 H MET A 13 1.087 0.116 -7.297 1.00 0.00 H new ATOM 0 HA MET A 13 1.840 -0.433 -4.523 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.941 1.984 -6.033 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.274 1.548 -4.369 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.403 -0.539 -5.175 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.128 -0.022 -6.827 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.476 2.968 -7.354 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.179 1.927 -7.987 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.809 3.161 -6.759 1.00 0.00 H new ATOM 200 N LYS A 14 0.151 1.979 -6.050 1.00 0.00 N ATOM 201 CA LYS A 14 -0.996 2.907 -6.066 1.00 0.00 C ATOM 202 C LYS A 14 -2.231 2.342 -5.376 1.00 0.00 C ATOM 203 O LYS A 14 -3.000 2.993 -4.676 1.00 0.00 O ATOM 204 CB LYS A 14 -1.432 3.129 -7.536 1.00 0.00 C ATOM 205 CG LYS A 14 -2.241 4.420 -7.780 1.00 0.00 C ATOM 206 CD LYS A 14 -3.747 4.099 -7.863 1.00 0.00 C ATOM 207 CE LYS A 14 -4.632 5.344 -7.977 1.00 0.00 C ATOM 208 NZ LYS A 14 -6.044 5.008 -7.671 1.00 0.00 N ATOM 0 H LYS A 14 0.604 1.929 -6.962 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.664 3.810 -5.554 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.542 3.149 -8.166 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.030 2.276 -7.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.057 5.130 -6.974 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.912 4.895 -8.704 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.926 3.456 -8.724 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.039 3.535 -6.977 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.278 6.113 -7.290 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.560 5.757 -8.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.630 5.863 -7.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.383 4.290 -8.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.110 4.635 -6.703 1.00 0.00 H new ATOM 222 N ASP A 15 -2.468 1.102 -5.753 1.00 0.00 N ATOM 223 CA ASP A 15 -3.674 0.340 -5.528 1.00 0.00 C ATOM 224 C ASP A 15 -3.470 -0.685 -4.409 1.00 0.00 C ATOM 225 O ASP A 15 -4.442 -1.283 -3.926 1.00 0.00 O ATOM 226 CB ASP A 15 -3.939 -0.387 -6.845 1.00 0.00 C ATOM 227 CG ASP A 15 -5.403 -0.337 -7.276 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.265 -0.752 -6.466 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.674 0.153 -8.407 1.00 0.00 O ATOM 0 H ASP A 15 -1.768 0.563 -6.263 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.502 0.983 -5.229 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.322 0.055 -7.627 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.631 -1.428 -6.746 1.00 0.00 H new ATOM 234 N CYS A 16 -2.198 -0.924 -4.068 1.00 0.00 N ATOM 235 CA CYS A 16 -1.807 -1.856 -3.045 1.00 0.00 C ATOM 236 C CYS A 16 -2.213 -1.310 -1.662 1.00 0.00 C ATOM 237 O CYS A 16 -2.481 -0.121 -1.469 1.00 0.00 O ATOM 238 CB CYS A 16 -0.314 -2.190 -3.183 1.00 0.00 C ATOM 239 SG CYS A 16 -0.127 -3.812 -2.419 1.00 0.00 S ATOM 0 H CYS A 16 -1.408 -0.457 -4.514 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.334 -2.803 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.009 -2.209 -4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.305 -1.445 -2.684 1.00 0.00 H new ATOM 0 HG CYS A 16 0.758 -4.502 -3.076 1.00 0.00 H new