USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 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 -122:sc= -0.468 USER MOD Set 1.2: A 6 CYS SG : rot -147:sc= -0.773! USER MOD Set 1.3: A 11 HIS : no HD1:sc= -1.48 K(o=-1.1,f=-13!) USER MOD Set 1.4: A 16 CYS SG : rot 128:sc= 1.66! USER MOD Single : A 5 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0765) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.53 K(o=0.53,f=0) USER MOD Single : A 13 MET CE :methyl -155:sc= 0 (180deg=-0.0263) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.410 -7.988 -11.963 1.00 0.00 N ATOM 26 CA GLY A 2 2.460 -7.795 -10.854 1.00 0.00 C ATOM 27 C GLY A 2 2.876 -6.703 -9.854 1.00 0.00 C ATOM 28 O GLY A 2 3.658 -5.806 -10.200 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.483 -7.542 -11.266 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.346 -8.738 -10.319 1.00 0.00 H new ATOM 32 N CYS A 3 2.349 -6.798 -8.623 1.00 0.00 N ATOM 33 CA CYS A 3 2.748 -6.000 -7.461 1.00 0.00 C ATOM 34 C CYS A 3 4.054 -6.509 -6.865 1.00 0.00 C ATOM 35 O CYS A 3 4.234 -7.709 -6.649 1.00 0.00 O ATOM 36 CB CYS A 3 1.611 -5.990 -6.431 1.00 0.00 C ATOM 37 SG CYS A 3 1.919 -4.971 -4.961 1.00 0.00 S ATOM 0 H CYS A 3 1.604 -7.460 -8.405 1.00 0.00 H new ATOM 0 HA CYS A 3 2.932 -4.973 -7.778 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.703 -5.634 -6.918 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.421 -7.015 -6.111 1.00 0.00 H new ATOM 0 HG CYS A 3 1.826 -5.709 -3.895 1.00 0.00 H new ATOM 42 N TRP A 4 4.964 -5.581 -6.589 1.00 0.00 N ATOM 43 CA TRP A 4 6.267 -5.889 -6.008 1.00 0.00 C ATOM 44 C TRP A 4 6.203 -5.924 -4.479 1.00 0.00 C ATOM 45 O TRP A 4 6.982 -6.644 -3.851 1.00 0.00 O ATOM 46 CB TRP A 4 7.297 -4.887 -6.553 1.00 0.00 C ATOM 47 CG TRP A 4 7.393 -4.821 -8.054 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.078 -5.819 -8.912 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.750 -3.690 -8.909 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.253 -5.406 -10.214 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.634 -4.087 -10.276 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.129 -2.355 -8.667 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.867 -3.211 -11.344 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.344 -1.456 -9.729 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.215 -1.879 -11.064 1.00 0.00 C ATOM 0 H TRP A 4 4.818 -4.587 -6.763 1.00 0.00 H new ATOM 0 HA TRP A 4 6.582 -6.890 -6.301 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.049 -3.895 -6.176 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.278 -5.144 -6.153 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.737 -6.801 -8.617 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.117 -6.004 -11.029 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.257 -2.015 -7.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.781 -3.554 -12.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.611 -0.431 -9.516 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.383 -1.182 -11.872 1.00 0.00 H new ATOM 66 N LYS A 5 5.254 -5.193 -3.881 1.00 0.00 N ATOM 67 CA LYS A 5 5.156 -4.927 -2.439 1.00 0.00 C ATOM 68 C LYS A 5 4.749 -6.159 -1.655 1.00 0.00 C ATOM 69 O LYS A 5 5.473 -6.626 -0.775 1.00 0.00 O ATOM 70 CB LYS A 5 4.126 -3.799 -2.208 1.00 0.00 C ATOM 71 CG LYS A 5 4.430 -2.534 -3.007 1.00 0.00 C ATOM 72 CD LYS A 5 5.798 -1.936 -2.690 1.00 0.00 C ATOM 73 CE LYS A 5 5.954 -1.532 -1.218 1.00 0.00 C ATOM 74 NZ LYS A 5 6.622 -2.548 -0.365 1.00 0.00 N ATOM 0 H LYS A 5 4.502 -4.752 -4.410 1.00 0.00 H new ATOM 0 HA LYS A 5 6.142 -4.628 -2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.134 -4.161 -2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.098 -3.553 -1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.379 -2.763 -4.071 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.660 -1.790 -2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.572 -2.660 -2.945 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.960 -1.061 -3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.523 -0.604 -1.168 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.967 -1.323 -0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.091 -2.076 0.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.913 -3.218 -0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.330 -3.062 -0.927 1.00 0.00 H new ATOM 88 N CYS A 6 3.583 -6.671 -2.011 1.00 0.00 N ATOM 89 CA CYS A 6 2.907 -7.785 -1.382 1.00 0.00 C ATOM 90 C CYS A 6 3.108 -9.080 -2.184 1.00 0.00 C ATOM 91 O CYS A 6 3.407 -10.131 -1.610 1.00 0.00 O ATOM 92 CB CYS A 6 1.446 -7.347 -1.238 1.00 0.00 C ATOM 93 SG CYS A 6 0.706 -6.925 -2.856 1.00 0.00 S ATOM 0 H CYS A 6 3.053 -6.294 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 6 3.312 -8.028 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.870 -8.147 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.388 -6.484 -0.575 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.163 -5.971 -2.700 1.00 0.00 H new ATOM 98 N GLY A 7 3.028 -8.951 -3.511 1.00 0.00 N ATOM 99 CA GLY A 7 3.096 -10.016 -4.510 1.00 0.00 C ATOM 100 C GLY A 7 1.774 -10.287 -5.240 1.00 0.00 C ATOM 101 O GLY A 7 1.621 -11.353 -5.840 1.00 0.00 O ATOM 0 H GLY A 7 2.906 -8.035 -3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.857 -9.758 -5.246 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.422 -10.935 -4.022 1.00 0.00 H new ATOM 105 N LYS A 8 0.820 -9.350 -5.192 1.00 0.00 N ATOM 106 CA LYS A 8 -0.530 -9.446 -5.775 1.00 0.00 C ATOM 107 C LYS A 8 -0.660 -8.724 -7.095 1.00 0.00 C ATOM 108 O LYS A 8 -0.735 -7.506 -7.167 1.00 0.00 O ATOM 109 CB LYS A 8 -1.528 -8.874 -4.757 1.00 0.00 C ATOM 110 CG LYS A 8 -1.725 -9.760 -3.515 1.00 0.00 C ATOM 111 CD LYS A 8 -2.771 -9.150 -2.573 1.00 0.00 C ATOM 112 CE LYS A 8 -2.861 -9.887 -1.229 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.158 -9.199 -0.118 1.00 0.00 N ATOM 0 H LYS A 8 0.973 -8.458 -4.722 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.737 -10.495 -5.986 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.184 -7.890 -4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.491 -8.732 -5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.041 -10.757 -3.820 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.777 -9.873 -2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.525 -8.103 -2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.746 -9.169 -3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.911 -10.008 -0.962 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.444 -10.887 -1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.262 -9.754 0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.149 -9.106 -0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.570 -8.254 0.021 1.00 0.00 H new ATOM 127 N GLU A 9 -0.742 -9.501 -8.159 1.00 0.00 N ATOM 128 CA GLU A 9 -0.959 -8.953 -9.487 1.00 0.00 C ATOM 129 C GLU A 9 -2.301 -8.211 -9.607 1.00 0.00 C ATOM 130 O GLU A 9 -3.237 -8.450 -8.837 1.00 0.00 O ATOM 131 CB GLU A 9 -0.860 -10.037 -10.556 1.00 0.00 C ATOM 132 CG GLU A 9 0.072 -11.229 -10.304 1.00 0.00 C ATOM 133 CD GLU A 9 -0.048 -12.249 -11.441 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.623 -12.093 -12.491 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.795 -13.245 -11.275 1.00 0.00 O ATOM 0 H GLU A 9 -0.661 -10.517 -8.130 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.166 -8.223 -9.650 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.863 -10.430 -10.724 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.545 -9.560 -11.484 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.103 -10.883 -10.224 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.180 -11.702 -9.355 1.00 0.00 H new ATOM 142 N GLY A 10 -2.391 -7.325 -10.593 1.00 0.00 N ATOM 143 CA GLY A 10 -3.522 -6.427 -10.823 1.00 0.00 C ATOM 144 C GLY A 10 -3.243 -4.975 -10.404 1.00 0.00 C ATOM 145 O GLY A 10 -4.017 -4.071 -10.720 1.00 0.00 O ATOM 0 H GLY A 10 -1.649 -7.206 -11.283 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.784 -6.448 -11.881 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.387 -6.796 -10.273 1.00 0.00 H new ATOM 149 N HIS A 11 -2.138 -4.744 -9.688 1.00 0.00 N ATOM 150 CA HIS A 11 -1.694 -3.442 -9.187 1.00 0.00 C ATOM 151 C HIS A 11 -0.160 -3.370 -9.033 1.00 0.00 C ATOM 152 O HIS A 11 0.545 -4.242 -9.550 1.00 0.00 O ATOM 153 CB HIS A 11 -2.402 -3.159 -7.860 1.00 0.00 C ATOM 154 CG HIS A 11 -2.148 -4.129 -6.730 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.941 -5.163 -6.307 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.145 -4.019 -5.818 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.400 -5.671 -5.183 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.252 -5.034 -4.847 1.00 0.00 N ATOM 0 H HIS A 11 -1.499 -5.496 -9.430 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.960 -2.675 -9.915 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.110 -2.164 -7.525 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.475 -3.130 -8.047 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.376 -3.261 -5.836 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.829 -6.486 -4.619 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.617 -5.240 -4.076 1.00 0.00 H new ATOM 166 N GLN A 12 0.370 -2.340 -8.347 1.00 0.00 N ATOM 167 CA GLN A 12 1.799 -2.262 -8.035 1.00 0.00 C ATOM 168 C GLN A 12 2.183 -1.536 -6.744 1.00 0.00 C ATOM 169 O GLN A 12 3.032 -2.050 -6.028 1.00 0.00 O ATOM 170 CB GLN A 12 2.545 -1.674 -9.237 1.00 0.00 C ATOM 171 CG GLN A 12 4.004 -2.162 -9.294 1.00 0.00 C ATOM 172 CD GLN A 12 4.521 -2.095 -10.722 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.010 -1.080 -11.210 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.344 -3.173 -11.454 1.00 0.00 N ATOM 0 H GLN A 12 -0.176 -1.551 -8.000 1.00 0.00 H new ATOM 0 HA GLN A 12 2.103 -3.290 -7.838 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.031 -1.954 -10.157 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.527 -0.586 -9.180 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.627 -1.547 -8.644 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.068 -3.185 -8.923 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.937 -4.011 -11.038 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.614 -3.172 -12.438 1.00 0.00 H new ATOM 183 N MET A 13 1.612 -0.358 -6.459 1.00 0.00 N ATOM 184 CA MET A 13 1.927 0.450 -5.264 1.00 0.00 C ATOM 185 C MET A 13 0.727 1.287 -4.815 1.00 0.00 C ATOM 186 O MET A 13 0.162 0.994 -3.769 1.00 0.00 O ATOM 187 CB MET A 13 3.154 1.358 -5.505 1.00 0.00 C ATOM 188 CG MET A 13 4.434 0.578 -5.809 1.00 0.00 C ATOM 189 SD MET A 13 5.916 1.581 -6.050 1.00 0.00 S ATOM 190 CE MET A 13 7.033 0.258 -6.576 1.00 0.00 C ATOM 0 H MET A 13 0.907 0.070 -7.059 1.00 0.00 H new ATOM 0 HA MET A 13 2.169 -0.249 -4.464 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.941 2.031 -6.335 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.316 1.979 -4.624 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.617 -0.119 -4.991 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.271 -0.019 -6.706 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.062 0.542 -6.356 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.787 -0.660 -6.042 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.923 0.094 -7.648 1.00 0.00 H new ATOM 200 N LYS A 14 0.247 2.229 -5.656 1.00 0.00 N ATOM 201 CA LYS A 14 -0.960 3.083 -5.432 1.00 0.00 C ATOM 202 C LYS A 14 -2.081 2.361 -4.690 1.00 0.00 C ATOM 203 O LYS A 14 -2.728 2.878 -3.785 1.00 0.00 O ATOM 204 CB LYS A 14 -1.626 3.429 -6.801 1.00 0.00 C ATOM 205 CG LYS A 14 -2.110 4.881 -6.895 1.00 0.00 C ATOM 206 CD LYS A 14 -3.067 5.059 -8.085 1.00 0.00 C ATOM 207 CE LYS A 14 -3.774 6.420 -8.110 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.894 6.527 -7.135 1.00 0.00 N ATOM 0 H LYS A 14 0.701 2.430 -6.547 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.591 3.940 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.911 3.240 -7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.472 2.761 -6.964 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.615 5.162 -5.971 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.255 5.548 -7.006 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.507 4.933 -9.012 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.818 4.270 -8.057 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.045 7.203 -7.901 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.158 6.602 -9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.326 7.470 -7.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.609 5.802 -7.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.530 6.384 -6.171 1.00 0.00 H new ATOM 222 N ASP A 15 -2.285 1.177 -5.244 1.00 0.00 N ATOM 223 CA ASP A 15 -3.470 0.359 -5.301 1.00 0.00 C ATOM 224 C ASP A 15 -3.274 -0.906 -4.465 1.00 0.00 C ATOM 225 O ASP A 15 -4.228 -1.662 -4.244 1.00 0.00 O ATOM 226 CB ASP A 15 -3.622 -0.011 -6.782 1.00 0.00 C ATOM 227 CG ASP A 15 -4.930 0.369 -7.474 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.001 -0.125 -7.047 1.00 0.00 O ATOM 229 OD2 ASP A 15 -4.882 0.966 -8.579 1.00 0.00 O ATOM 0 H ASP A 15 -1.515 0.713 -5.726 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.347 0.875 -4.911 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.804 0.455 -7.331 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.494 -1.090 -6.874 1.00 0.00 H new ATOM 234 N CYS A 16 -2.030 -1.156 -4.037 1.00 0.00 N ATOM 235 CA CYS A 16 -1.753 -2.124 -3.009 1.00 0.00 C ATOM 236 C CYS A 16 -2.374 -1.640 -1.681 1.00 0.00 C ATOM 237 O CYS A 16 -2.833 -0.507 -1.548 1.00 0.00 O ATOM 238 CB CYS A 16 -0.233 -2.366 -2.981 1.00 0.00 C ATOM 239 SG CYS A 16 -0.005 -3.991 -2.232 1.00 0.00 S ATOM 0 H CYS A 16 -1.201 -0.686 -4.402 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.212 -3.094 -3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.186 -2.337 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.275 -1.594 -2.402 1.00 0.00 H new ATOM 0 HG CYS A 16 0.743 -4.723 -3.003 1.00 0.00 H new