USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=7 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 53:sc= 3.58 USER MOD Set 1.2: A 6 CYS SG : rot -43:sc= -1.34! USER MOD Set 1.3: A 8 LYS NZ :NH3+ -118:sc= 0.0972 (180deg=-0.762) USER MOD Set 1.4: A 11 HIS : no HD1:sc= -0.822 K(o=1.2,f=-11!) USER MOD Set 1.5: A 16 CYS SG : rot 126:sc= -0.349! USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.202) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -175:sc= 0 (180deg=-0.0404) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0314) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.295 -8.041 -11.724 1.00 0.00 N ATOM 26 CA GLY A 2 2.385 -7.859 -10.580 1.00 0.00 C ATOM 27 C GLY A 2 2.893 -6.865 -9.520 1.00 0.00 C ATOM 28 O GLY A 2 3.852 -6.135 -9.766 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.419 -7.516 -10.950 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.219 -8.826 -10.105 1.00 0.00 H new ATOM 32 N CYS A 3 2.266 -6.864 -8.335 1.00 0.00 N ATOM 33 CA CYS A 3 2.719 -6.105 -7.171 1.00 0.00 C ATOM 34 C CYS A 3 4.070 -6.610 -6.671 1.00 0.00 C ATOM 35 O CYS A 3 4.321 -7.816 -6.570 1.00 0.00 O ATOM 36 CB CYS A 3 1.624 -6.144 -6.099 1.00 0.00 C ATOM 37 SG CYS A 3 1.990 -5.239 -4.582 1.00 0.00 S ATOM 0 H CYS A 3 1.416 -7.401 -8.160 1.00 0.00 H new ATOM 0 HA CYS A 3 2.885 -5.063 -7.445 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.706 -5.743 -6.528 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.428 -7.185 -5.842 1.00 0.00 H new ATOM 0 HG CYS A 3 2.323 -4.017 -4.875 1.00 0.00 H new ATOM 42 N TRP A 4 4.931 -5.654 -6.342 1.00 0.00 N ATOM 43 CA TRP A 4 6.252 -5.884 -5.764 1.00 0.00 C ATOM 44 C TRP A 4 6.237 -5.752 -4.241 1.00 0.00 C ATOM 45 O TRP A 4 7.180 -6.191 -3.576 1.00 0.00 O ATOM 46 CB TRP A 4 7.238 -4.908 -6.413 1.00 0.00 C ATOM 47 CG TRP A 4 7.326 -4.990 -7.909 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.145 -6.108 -8.648 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.596 -3.927 -8.875 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.339 -5.825 -9.980 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.621 -4.495 -10.183 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.839 -2.540 -8.778 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.903 -3.743 -11.330 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.119 -1.770 -9.926 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.153 -2.368 -11.199 1.00 0.00 C ATOM 0 H TRP A 4 4.723 -4.664 -6.474 1.00 0.00 H new ATOM 0 HA TRP A 4 6.566 -6.907 -5.969 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.954 -3.892 -6.137 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.229 -5.087 -5.996 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.887 -7.079 -8.251 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.281 -6.518 -10.726 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.810 -2.061 -7.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.928 -4.214 -12.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.309 -0.711 -9.827 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.371 -1.771 -12.072 1.00 0.00 H new ATOM 66 N LYS A 5 5.180 -5.149 -3.684 1.00 0.00 N ATOM 67 CA LYS A 5 5.080 -4.810 -2.265 1.00 0.00 C ATOM 68 C LYS A 5 4.504 -5.976 -1.474 1.00 0.00 C ATOM 69 O LYS A 5 5.218 -6.574 -0.668 1.00 0.00 O ATOM 70 CB LYS A 5 4.265 -3.518 -2.065 1.00 0.00 C ATOM 71 CG LYS A 5 4.578 -2.368 -3.035 1.00 0.00 C ATOM 72 CD LYS A 5 6.054 -1.979 -3.148 1.00 0.00 C ATOM 73 CE LYS A 5 6.726 -1.592 -1.825 1.00 0.00 C ATOM 74 NZ LYS A 5 7.904 -2.418 -1.478 1.00 0.00 N ATOM 0 H LYS A 5 4.355 -4.879 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 5 6.082 -4.620 -1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.206 -3.763 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.428 -3.163 -1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.217 -2.644 -4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.013 -1.490 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.602 -2.814 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.142 -1.142 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.032 -0.547 -1.878 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.993 -1.669 -1.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.501 -1.904 -0.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.587 -3.313 -1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.453 -2.619 -2.338 1.00 0.00 H new ATOM 88 N CYS A 6 3.264 -6.342 -1.793 1.00 0.00 N ATOM 89 CA CYS A 6 2.517 -7.433 -1.177 1.00 0.00 C ATOM 90 C CYS A 6 2.658 -8.764 -1.936 1.00 0.00 C ATOM 91 O CYS A 6 2.588 -9.829 -1.321 1.00 0.00 O ATOM 92 CB CYS A 6 1.058 -6.988 -1.013 1.00 0.00 C ATOM 93 SG CYS A 6 0.169 -6.832 -2.589 1.00 0.00 S ATOM 0 H CYS A 6 2.731 -5.864 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 6 2.939 -7.643 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.536 -7.706 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.035 -6.029 -0.495 1.00 0.00 H new ATOM 0 HG CYS A 6 0.934 -6.249 -3.463 1.00 0.00 H new ATOM 98 N GLY A 7 2.893 -8.703 -3.252 1.00 0.00 N ATOM 99 CA GLY A 7 3.032 -9.866 -4.137 1.00 0.00 C ATOM 100 C GLY A 7 1.761 -10.237 -4.915 1.00 0.00 C ATOM 101 O GLY A 7 1.700 -11.321 -5.497 1.00 0.00 O ATOM 0 H GLY A 7 2.995 -7.816 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.833 -9.669 -4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.340 -10.725 -3.540 1.00 0.00 H new ATOM 105 N LYS A 8 0.744 -9.368 -4.915 1.00 0.00 N ATOM 106 CA LYS A 8 -0.555 -9.519 -5.600 1.00 0.00 C ATOM 107 C LYS A 8 -0.589 -8.907 -6.981 1.00 0.00 C ATOM 108 O LYS A 8 -0.485 -7.703 -7.175 1.00 0.00 O ATOM 109 CB LYS A 8 -1.622 -8.845 -4.725 1.00 0.00 C ATOM 110 CG LYS A 8 -1.905 -9.557 -3.386 1.00 0.00 C ATOM 111 CD LYS A 8 -2.973 -8.786 -2.598 1.00 0.00 C ATOM 112 CE LYS A 8 -3.010 -9.082 -1.093 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.900 -8.412 -0.379 1.00 0.00 N ATOM 0 H LYS A 8 0.804 -8.485 -4.407 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.738 -10.585 -5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.308 -7.822 -4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.551 -8.784 -5.292 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.243 -10.577 -3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.988 -9.626 -2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.806 -7.718 -2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.951 -9.014 -3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.962 -8.750 -0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.950 -10.158 -0.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.288 -9.128 0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.344 -7.849 -1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.287 -7.788 0.357 1.00 0.00 H new ATOM 127 N GLU A 9 -0.801 -9.748 -7.976 1.00 0.00 N ATOM 128 CA GLU A 9 -0.934 -9.265 -9.337 1.00 0.00 C ATOM 129 C GLU A 9 -2.219 -8.441 -9.550 1.00 0.00 C ATOM 130 O GLU A 9 -3.135 -8.437 -8.722 1.00 0.00 O ATOM 131 CB GLU A 9 -0.804 -10.405 -10.338 1.00 0.00 C ATOM 132 CG GLU A 9 0.138 -11.568 -9.965 1.00 0.00 C ATOM 133 CD GLU A 9 0.266 -12.638 -11.064 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.165 -12.411 -12.221 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.807 -13.734 -10.779 1.00 0.00 O ATOM 0 H GLU A 9 -0.884 -10.759 -7.869 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.108 -8.577 -9.517 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.798 -10.818 -10.511 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.464 -9.986 -11.285 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.127 -11.166 -9.745 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.225 -12.039 -9.052 1.00 0.00 H new ATOM 142 N GLY A 10 -2.270 -7.714 -10.666 1.00 0.00 N ATOM 143 CA GLY A 10 -3.374 -6.812 -10.997 1.00 0.00 C ATOM 144 C GLY A 10 -3.188 -5.360 -10.510 1.00 0.00 C ATOM 145 O GLY A 10 -4.043 -4.507 -10.777 1.00 0.00 O ATOM 0 H GLY A 10 -1.537 -7.735 -11.375 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.507 -6.804 -12.079 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.293 -7.211 -10.566 1.00 0.00 H new ATOM 149 N HIS A 11 -2.089 -5.075 -9.799 1.00 0.00 N ATOM 150 CA HIS A 11 -1.653 -3.745 -9.350 1.00 0.00 C ATOM 151 C HIS A 11 -0.118 -3.648 -9.201 1.00 0.00 C ATOM 152 O HIS A 11 0.595 -4.541 -9.669 1.00 0.00 O ATOM 153 CB HIS A 11 -2.363 -3.386 -8.040 1.00 0.00 C ATOM 154 CG HIS A 11 -2.122 -4.267 -6.833 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.954 -5.226 -6.315 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.149 -4.069 -5.899 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.457 -5.612 -5.124 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.298 -4.972 -4.829 1.00 0.00 N ATOM 0 H HIS A 11 -1.443 -5.808 -9.505 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.931 -3.022 -10.118 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.076 -2.369 -7.773 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.435 -3.373 -8.235 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.371 -3.323 -5.970 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.925 -6.343 -4.481 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.684 -5.111 -4.027 1.00 0.00 H new ATOM 166 N GLN A 12 0.397 -2.572 -8.582 1.00 0.00 N ATOM 167 CA GLN A 12 1.823 -2.408 -8.272 1.00 0.00 C ATOM 168 C GLN A 12 2.109 -1.721 -6.929 1.00 0.00 C ATOM 169 O GLN A 12 2.720 -2.346 -6.073 1.00 0.00 O ATOM 170 CB GLN A 12 2.537 -1.708 -9.428 1.00 0.00 C ATOM 171 CG GLN A 12 3.973 -2.227 -9.596 1.00 0.00 C ATOM 172 CD GLN A 12 4.576 -1.652 -10.872 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.200 -0.599 -10.900 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.290 -2.268 -11.996 1.00 0.00 N ATOM 0 H GLN A 12 -0.175 -1.783 -8.280 1.00 0.00 H new ATOM 0 HA GLN A 12 2.226 -3.414 -8.154 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.980 -1.868 -10.352 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.556 -0.633 -9.249 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.577 -1.941 -8.735 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.975 -3.316 -9.639 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.770 -3.146 -11.979 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.588 -1.869 -12.886 1.00 0.00 H new ATOM 183 N MET A 13 1.685 -0.464 -6.732 1.00 0.00 N ATOM 184 CA MET A 13 1.887 0.299 -5.477 1.00 0.00 C ATOM 185 C MET A 13 0.696 1.226 -5.183 1.00 0.00 C ATOM 186 O MET A 13 0.159 1.246 -4.080 1.00 0.00 O ATOM 187 CB MET A 13 3.181 1.139 -5.547 1.00 0.00 C ATOM 188 CG MET A 13 4.437 0.335 -5.911 1.00 0.00 C ATOM 189 SD MET A 13 6.026 1.221 -5.817 1.00 0.00 S ATOM 190 CE MET A 13 5.764 2.537 -7.034 1.00 0.00 C ATOM 0 H MET A 13 1.184 0.065 -7.446 1.00 0.00 H new ATOM 0 HA MET A 13 1.971 -0.429 -4.670 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.046 1.932 -6.282 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.340 1.622 -4.583 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.490 -0.531 -5.252 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.317 -0.044 -6.926 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.684 3.110 -7.154 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.483 2.097 -7.991 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.968 3.197 -6.690 1.00 0.00 H new ATOM 200 N LYS A 14 0.217 1.936 -6.213 1.00 0.00 N ATOM 201 CA LYS A 14 -0.955 2.838 -6.214 1.00 0.00 C ATOM 202 C LYS A 14 -2.180 2.236 -5.538 1.00 0.00 C ATOM 203 O LYS A 14 -2.962 2.857 -4.823 1.00 0.00 O ATOM 204 CB LYS A 14 -1.392 3.091 -7.672 1.00 0.00 C ATOM 205 CG LYS A 14 -2.270 4.341 -7.886 1.00 0.00 C ATOM 206 CD LYS A 14 -3.765 3.959 -7.958 1.00 0.00 C ATOM 207 CE LYS A 14 -4.679 5.045 -8.531 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.441 5.261 -9.978 1.00 0.00 N ATOM 0 H LYS A 14 0.663 1.897 -7.130 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.640 3.735 -5.680 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.500 3.183 -8.291 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.938 2.217 -8.028 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.110 5.047 -7.071 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.975 4.845 -8.806 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.867 3.060 -8.566 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.109 3.706 -6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.720 4.764 -8.372 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.515 5.979 -7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.146 5.929 -10.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.487 5.651 -10.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.523 4.355 -10.482 1.00 0.00 H new ATOM 222 N ASP A 15 -2.401 0.999 -5.932 1.00 0.00 N ATOM 223 CA ASP A 15 -3.585 0.216 -5.657 1.00 0.00 C ATOM 224 C ASP A 15 -3.337 -0.792 -4.540 1.00 0.00 C ATOM 225 O ASP A 15 -4.281 -1.469 -4.120 1.00 0.00 O ATOM 226 CB ASP A 15 -3.898 -0.543 -6.939 1.00 0.00 C ATOM 227 CG ASP A 15 -5.345 -0.469 -7.414 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.251 -0.233 -6.586 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.544 -0.627 -8.650 1.00 0.00 O ATOM 0 H ASP A 15 -1.717 0.484 -6.486 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.401 0.866 -5.342 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.255 -0.161 -7.732 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.636 -1.591 -6.792 1.00 0.00 H new ATOM 234 N CYS A 16 -2.070 -0.940 -4.138 1.00 0.00 N ATOM 235 CA CYS A 16 -1.663 -1.868 -3.115 1.00 0.00 C ATOM 236 C CYS A 16 -2.151 -1.374 -1.740 1.00 0.00 C ATOM 237 O CYS A 16 -2.495 -0.204 -1.546 1.00 0.00 O ATOM 238 CB CYS A 16 -0.150 -2.131 -3.211 1.00 0.00 C ATOM 239 SG CYS A 16 0.103 -3.686 -2.334 1.00 0.00 S ATOM 0 H CYS A 16 -1.297 -0.402 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.133 -2.840 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.174 -2.205 -4.249 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.422 -1.322 -2.756 1.00 0.00 H new ATOM 0 HG CYS A 16 0.731 -4.522 -3.106 1.00 0.00 H new