USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 -147:sc= 1.52 USER MOD Set 1.2: A 6 CYS SG : rot -124:sc= 0.726 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -0.104 K(o=3.7,f=-9.1!) USER MOD Set 1.4: A 16 CYS SG : rot 129:sc= 1.52 USER MOD Single : A 5 LYS NZ :NH3+ 148:sc= -0.302 (180deg=-1.09) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.912 -7.938 -11.775 1.00 0.00 N ATOM 26 CA GLY A 2 2.807 -7.716 -10.828 1.00 0.00 C ATOM 27 C GLY A 2 3.179 -6.747 -9.696 1.00 0.00 C ATOM 28 O GLY A 2 4.160 -6.008 -9.810 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.945 -7.323 -11.368 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.506 -8.671 -10.398 1.00 0.00 H new ATOM 32 N CYS A 3 2.424 -6.780 -8.590 1.00 0.00 N ATOM 33 CA CYS A 3 2.760 -6.078 -7.352 1.00 0.00 C ATOM 34 C CYS A 3 4.077 -6.574 -6.755 1.00 0.00 C ATOM 35 O CYS A 3 4.292 -7.776 -6.553 1.00 0.00 O ATOM 36 CB CYS A 3 1.577 -6.207 -6.384 1.00 0.00 C ATOM 37 SG CYS A 3 1.856 -5.482 -4.746 1.00 0.00 S ATOM 0 H CYS A 3 1.551 -7.304 -8.533 1.00 0.00 H new ATOM 0 HA CYS A 3 2.926 -5.021 -7.560 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.705 -5.732 -6.833 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.338 -7.264 -6.263 1.00 0.00 H new ATOM 0 HG CYS A 3 1.214 -6.172 -3.851 1.00 0.00 H new ATOM 42 N TRP A 4 4.940 -5.606 -6.458 1.00 0.00 N ATOM 43 CA TRP A 4 6.234 -5.802 -5.811 1.00 0.00 C ATOM 44 C TRP A 4 6.117 -5.789 -4.287 1.00 0.00 C ATOM 45 O TRP A 4 6.971 -6.350 -3.601 1.00 0.00 O ATOM 46 CB TRP A 4 7.195 -4.708 -6.290 1.00 0.00 C ATOM 47 CG TRP A 4 7.348 -4.565 -7.775 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.159 -5.540 -8.697 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.683 -3.366 -8.540 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.378 -5.039 -9.964 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.712 -3.701 -9.928 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.961 -2.025 -8.202 1.00 0.00 C ATOM 53 CZ2 TRP A 4 8.010 -2.763 -10.925 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.272 -1.075 -9.193 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.300 -1.442 -10.550 1.00 0.00 C ATOM 0 H TRP A 4 4.750 -4.626 -6.669 1.00 0.00 H new ATOM 0 HA TRP A 4 6.619 -6.783 -6.088 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.856 -3.754 -5.887 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.178 -4.904 -5.862 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.878 -6.559 -8.473 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.302 -5.589 -10.820 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.935 -1.722 -7.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.016 -3.052 -11.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.491 -0.056 -8.909 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.545 -0.708 -11.303 1.00 0.00 H new ATOM 66 N LYS A 5 5.055 -5.175 -3.747 1.00 0.00 N ATOM 67 CA LYS A 5 4.845 -5.032 -2.304 1.00 0.00 C ATOM 68 C LYS A 5 4.498 -6.368 -1.674 1.00 0.00 C ATOM 69 O LYS A 5 5.260 -6.887 -0.858 1.00 0.00 O ATOM 70 CB LYS A 5 3.727 -4.014 -2.015 1.00 0.00 C ATOM 71 CG LYS A 5 3.958 -2.603 -2.557 1.00 0.00 C ATOM 72 CD LYS A 5 5.241 -1.965 -2.028 1.00 0.00 C ATOM 73 CE LYS A 5 5.306 -1.739 -0.512 1.00 0.00 C ATOM 74 NZ LYS A 5 5.664 -2.910 0.323 1.00 0.00 N ATOM 0 H LYS A 5 4.311 -4.760 -4.308 1.00 0.00 H new ATOM 0 HA LYS A 5 5.775 -4.669 -1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.796 -4.396 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.589 -3.951 -0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.999 -2.640 -3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.109 -1.974 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.082 -2.595 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.377 -1.004 -2.524 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.031 -0.948 -0.317 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.335 -1.370 -0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.189 -2.591 1.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.797 -3.401 0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.258 -3.562 -0.229 1.00 0.00 H new ATOM 88 N CYS A 6 3.359 -6.904 -2.091 1.00 0.00 N ATOM 89 CA CYS A 6 2.668 -8.019 -1.461 1.00 0.00 C ATOM 90 C CYS A 6 2.673 -9.305 -2.308 1.00 0.00 C ATOM 91 O CYS A 6 2.527 -10.405 -1.770 1.00 0.00 O ATOM 92 CB CYS A 6 1.263 -7.523 -1.096 1.00 0.00 C ATOM 93 SG CYS A 6 0.289 -6.997 -2.543 1.00 0.00 S ATOM 0 H CYS A 6 2.870 -6.557 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 6 3.198 -8.327 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.728 -8.317 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.349 -6.688 -0.401 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.106 -5.769 -2.377 1.00 0.00 H new ATOM 98 N GLY A 7 2.904 -9.190 -3.622 1.00 0.00 N ATOM 99 CA GLY A 7 2.894 -10.323 -4.555 1.00 0.00 C ATOM 100 C GLY A 7 1.499 -10.651 -5.100 1.00 0.00 C ATOM 101 O GLY A 7 1.077 -11.812 -5.119 1.00 0.00 O ATOM 0 H GLY A 7 3.105 -8.297 -4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.559 -10.103 -5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.295 -11.202 -4.051 1.00 0.00 H new ATOM 105 N LYS A 8 0.770 -9.603 -5.487 1.00 0.00 N ATOM 106 CA LYS A 8 -0.602 -9.616 -6.004 1.00 0.00 C ATOM 107 C LYS A 8 -0.721 -8.828 -7.288 1.00 0.00 C ATOM 108 O LYS A 8 -0.832 -7.610 -7.309 1.00 0.00 O ATOM 109 CB LYS A 8 -1.507 -9.041 -4.903 1.00 0.00 C ATOM 110 CG LYS A 8 -1.692 -9.988 -3.699 1.00 0.00 C ATOM 111 CD LYS A 8 -2.645 -9.390 -2.657 1.00 0.00 C ATOM 112 CE LYS A 8 -2.767 -10.233 -1.374 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.786 -9.870 -0.317 1.00 0.00 N ATOM 0 H LYS A 8 1.148 -8.656 -5.445 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.904 -10.634 -6.251 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.085 -8.099 -4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.484 -8.813 -5.329 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.082 -10.945 -4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.724 -10.186 -3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.300 -8.390 -2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.633 -9.278 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.775 -10.123 -0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.639 -11.285 -1.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.930 -10.479 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.820 -10.001 -0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.921 -8.875 -0.045 1.00 0.00 H new ATOM 127 N GLU A 9 -0.715 -9.562 -8.389 1.00 0.00 N ATOM 128 CA GLU A 9 -0.933 -9.008 -9.712 1.00 0.00 C ATOM 129 C GLU A 9 -2.268 -8.253 -9.835 1.00 0.00 C ATOM 130 O GLU A 9 -3.187 -8.407 -9.020 1.00 0.00 O ATOM 131 CB GLU A 9 -0.869 -10.102 -10.775 1.00 0.00 C ATOM 132 CG GLU A 9 0.170 -11.225 -10.574 1.00 0.00 C ATOM 133 CD GLU A 9 0.196 -12.261 -11.712 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.220 -11.968 -12.862 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.638 -13.407 -11.446 1.00 0.00 O ATOM 0 H GLU A 9 -0.557 -10.570 -8.387 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.132 -8.287 -9.873 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.854 -10.563 -10.844 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.671 -9.627 -11.736 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.160 -10.778 -10.480 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.040 -11.737 -9.635 1.00 0.00 H new ATOM 142 N GLY A 10 -2.363 -7.420 -10.867 1.00 0.00 N ATOM 143 CA GLY A 10 -3.493 -6.530 -11.104 1.00 0.00 C ATOM 144 C GLY A 10 -3.293 -5.109 -10.540 1.00 0.00 C ATOM 145 O GLY A 10 -4.021 -4.187 -10.915 1.00 0.00 O ATOM 0 H GLY A 10 -1.637 -7.344 -11.579 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.672 -6.463 -12.177 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.387 -6.966 -10.658 1.00 0.00 H new ATOM 149 N HIS A 11 -2.295 -4.910 -9.673 1.00 0.00 N ATOM 150 CA HIS A 11 -1.869 -3.618 -9.121 1.00 0.00 C ATOM 151 C HIS A 11 -0.347 -3.558 -8.900 1.00 0.00 C ATOM 152 O HIS A 11 0.353 -4.492 -9.292 1.00 0.00 O ATOM 153 CB HIS A 11 -2.599 -3.364 -7.799 1.00 0.00 C ATOM 154 CG HIS A 11 -2.261 -4.297 -6.656 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.915 -5.432 -6.253 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.305 -4.060 -5.718 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.355 -5.855 -5.104 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.311 -5.076 -4.738 1.00 0.00 N ATOM 0 H HIS A 11 -1.733 -5.684 -9.319 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.124 -2.844 -9.845 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.386 -2.343 -7.482 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.672 -3.424 -7.984 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.635 -3.213 -5.722 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.697 -6.712 -4.543 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.680 -5.194 -3.945 1.00 0.00 H new ATOM 166 N GLN A 12 0.169 -2.483 -8.276 1.00 0.00 N ATOM 167 CA GLN A 12 1.586 -2.376 -7.926 1.00 0.00 C ATOM 168 C GLN A 12 1.865 -1.719 -6.571 1.00 0.00 C ATOM 169 O GLN A 12 2.216 -2.419 -5.629 1.00 0.00 O ATOM 170 CB GLN A 12 2.339 -1.731 -9.088 1.00 0.00 C ATOM 171 CG GLN A 12 3.825 -2.122 -9.073 1.00 0.00 C ATOM 172 CD GLN A 12 4.456 -1.822 -10.425 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.129 -0.821 -10.645 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.186 -2.661 -11.397 1.00 0.00 N ATOM 0 H GLN A 12 -0.386 -1.672 -8.004 1.00 0.00 H new ATOM 0 HA GLN A 12 1.967 -3.386 -7.777 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.889 -2.039 -10.032 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.245 -0.647 -9.028 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.346 -1.572 -8.289 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.928 -3.182 -8.841 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.626 -3.493 -11.212 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.536 -2.481 -12.338 1.00 0.00 H new ATOM 183 N MET A 13 1.696 -0.403 -6.445 1.00 0.00 N ATOM 184 CA MET A 13 1.843 0.317 -5.171 1.00 0.00 C ATOM 185 C MET A 13 0.631 1.196 -4.894 1.00 0.00 C ATOM 186 O MET A 13 0.102 1.139 -3.795 1.00 0.00 O ATOM 187 CB MET A 13 3.149 1.132 -5.142 1.00 0.00 C ATOM 188 CG MET A 13 4.371 0.210 -5.196 1.00 0.00 C ATOM 189 SD MET A 13 5.989 1.025 -5.111 1.00 0.00 S ATOM 190 CE MET A 13 6.207 1.462 -6.855 1.00 0.00 C ATOM 0 H MET A 13 1.451 0.203 -7.228 1.00 0.00 H new ATOM 0 HA MET A 13 1.900 -0.423 -4.373 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.171 1.821 -5.986 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.185 1.737 -4.236 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.301 -0.501 -4.373 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.325 -0.367 -6.120 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.160 1.975 -6.985 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.197 0.556 -7.461 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.395 2.118 -7.170 1.00 0.00 H new ATOM 200 N LYS A 14 0.109 1.921 -5.894 1.00 0.00 N ATOM 201 CA LYS A 14 -1.069 2.812 -5.791 1.00 0.00 C ATOM 202 C LYS A 14 -2.210 2.227 -4.964 1.00 0.00 C ATOM 203 O LYS A 14 -2.826 2.855 -4.111 1.00 0.00 O ATOM 204 CB LYS A 14 -1.681 3.017 -7.201 1.00 0.00 C ATOM 205 CG LYS A 14 -2.401 4.364 -7.358 1.00 0.00 C ATOM 206 CD LYS A 14 -3.241 4.357 -8.639 1.00 0.00 C ATOM 207 CE LYS A 14 -4.175 5.567 -8.736 1.00 0.00 C ATOM 208 NZ LYS A 14 -5.042 5.478 -9.936 1.00 0.00 N ATOM 0 H LYS A 14 0.506 1.906 -6.833 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.698 3.724 -5.324 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.890 2.946 -7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.385 2.210 -7.405 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.040 4.548 -6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.673 5.174 -7.394 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.578 4.344 -9.504 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.832 3.442 -8.677 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.793 5.626 -7.840 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.585 6.483 -8.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.664 6.310 -9.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.450 5.446 -10.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.620 4.615 -9.883 1.00 0.00 H new ATOM 222 N ASP A 15 -2.479 0.996 -5.350 1.00 0.00 N ATOM 223 CA ASP A 15 -3.692 0.228 -5.185 1.00 0.00 C ATOM 224 C ASP A 15 -3.431 -0.996 -4.309 1.00 0.00 C ATOM 225 O ASP A 15 -4.339 -1.784 -4.041 1.00 0.00 O ATOM 226 CB ASP A 15 -4.063 -0.228 -6.598 1.00 0.00 C ATOM 227 CG ASP A 15 -5.514 0.051 -6.986 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.416 -0.702 -6.538 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.763 0.995 -7.776 1.00 0.00 O ATOM 0 H ASP A 15 -1.771 0.451 -5.842 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.480 0.811 -4.709 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.406 0.269 -7.312 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.875 -1.298 -6.683 1.00 0.00 H new ATOM 234 N CYS A 16 -2.165 -1.181 -3.927 1.00 0.00 N ATOM 235 CA CYS A 16 -1.787 -2.087 -2.882 1.00 0.00 C ATOM 236 C CYS A 16 -2.251 -1.496 -1.535 1.00 0.00 C ATOM 237 O CYS A 16 -2.579 -0.315 -1.418 1.00 0.00 O ATOM 238 CB CYS A 16 -0.271 -2.297 -2.985 1.00 0.00 C ATOM 239 SG CYS A 16 0.105 -3.896 -2.248 1.00 0.00 S ATOM 0 H CYS A 16 -1.377 -0.692 -4.351 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.259 -3.066 -2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.050 -2.270 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.263 -1.501 -2.466 1.00 0.00 H new ATOM 0 HG CYS A 16 0.830 -4.594 -3.071 1.00 0.00 H new