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 -140:sc= 1.01 USER MOD Set 1.2: A 6 CYS SG : rot -138:sc= -0.31! USER MOD Set 1.3: A 11 HIS : no HD1:sc= -1.32! C(o=0.11!,f=-11!) USER MOD Set 1.4: A 16 CYS SG : rot 133:sc= 0.727! USER MOD Single : A 5 LYS NZ :NH3+ 150:sc= -0.1 (180deg=-0.596) USER MOD Single : A 8 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0115) USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) 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 3.556 -7.957 -11.908 1.00 0.00 N ATOM 26 CA GLY A 2 2.580 -7.854 -10.811 1.00 0.00 C ATOM 27 C GLY A 2 3.034 -6.886 -9.705 1.00 0.00 C ATOM 28 O GLY A 2 3.974 -6.113 -9.916 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.623 -7.520 -11.211 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.418 -8.842 -10.380 1.00 0.00 H new ATOM 32 N CYS A 3 2.389 -6.941 -8.530 1.00 0.00 N ATOM 33 CA CYS A 3 2.747 -6.152 -7.348 1.00 0.00 C ATOM 34 C CYS A 3 4.095 -6.583 -6.765 1.00 0.00 C ATOM 35 O CYS A 3 4.365 -7.769 -6.554 1.00 0.00 O ATOM 36 CB CYS A 3 1.593 -6.228 -6.338 1.00 0.00 C ATOM 37 SG CYS A 3 1.846 -5.353 -4.772 1.00 0.00 S ATOM 0 H CYS A 3 1.586 -7.550 -8.375 1.00 0.00 H new ATOM 0 HA CYS A 3 2.885 -5.107 -7.627 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.695 -5.831 -6.812 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.399 -7.278 -6.117 1.00 0.00 H new ATOM 0 HG CYS A 3 1.367 -6.064 -3.795 1.00 0.00 H new ATOM 42 N TRP A 4 4.942 -5.595 -6.484 1.00 0.00 N ATOM 43 CA TRP A 4 6.248 -5.793 -5.849 1.00 0.00 C ATOM 44 C TRP A 4 6.172 -5.653 -4.322 1.00 0.00 C ATOM 45 O TRP A 4 7.075 -6.111 -3.618 1.00 0.00 O ATOM 46 CB TRP A 4 7.271 -4.829 -6.463 1.00 0.00 C ATOM 47 CG TRP A 4 7.393 -4.824 -7.963 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.165 -5.870 -8.792 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.720 -3.698 -8.836 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.320 -5.465 -10.103 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.611 -4.122 -10.193 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.084 -2.355 -8.615 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.780 -3.241 -11.271 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.248 -1.457 -9.687 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.075 -1.891 -11.014 1.00 0.00 C ATOM 0 H TRP A 4 4.739 -4.618 -6.694 1.00 0.00 H new ATOM 0 HA TRP A 4 6.575 -6.815 -6.042 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.020 -3.819 -6.141 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.250 -5.063 -6.045 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.902 -6.869 -8.476 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.230 -6.086 -10.907 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.240 -2.008 -7.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.685 -3.596 -12.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.508 -0.428 -9.489 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.168 -1.191 -11.831 1.00 0.00 H new ATOM 66 N LYS A 5 5.089 -5.074 -3.782 1.00 0.00 N ATOM 67 CA LYS A 5 4.893 -4.916 -2.336 1.00 0.00 C ATOM 68 C LYS A 5 4.535 -6.246 -1.687 1.00 0.00 C ATOM 69 O LYS A 5 5.303 -6.770 -0.876 1.00 0.00 O ATOM 70 CB LYS A 5 3.788 -3.885 -2.052 1.00 0.00 C ATOM 71 CG LYS A 5 4.044 -2.469 -2.561 1.00 0.00 C ATOM 72 CD LYS A 5 5.329 -1.831 -2.038 1.00 0.00 C ATOM 73 CE LYS A 5 5.390 -1.618 -0.517 1.00 0.00 C ATOM 74 NZ LYS A 5 5.838 -2.804 0.259 1.00 0.00 N ATOM 0 H LYS A 5 4.321 -4.701 -4.341 1.00 0.00 H new ATOM 0 HA LYS A 5 5.831 -4.561 -1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.860 -4.246 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.630 -3.839 -0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.080 -2.489 -3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.200 -1.838 -2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.171 -2.457 -2.334 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.461 -0.866 -2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.064 -0.788 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.401 -1.323 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.327 -2.490 1.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.013 -3.381 0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.488 -3.372 -0.320 1.00 0.00 H new ATOM 88 N CYS A 6 3.393 -6.779 -2.108 1.00 0.00 N ATOM 89 CA CYS A 6 2.693 -7.916 -1.517 1.00 0.00 C ATOM 90 C CYS A 6 2.714 -9.186 -2.393 1.00 0.00 C ATOM 91 O CYS A 6 2.528 -10.294 -1.883 1.00 0.00 O ATOM 92 CB CYS A 6 1.268 -7.448 -1.198 1.00 0.00 C ATOM 93 SG CYS A 6 0.325 -7.161 -2.726 1.00 0.00 S ATOM 0 H CYS A 6 2.901 -6.407 -2.920 1.00 0.00 H new ATOM 0 HA CYS A 6 3.211 -8.226 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.762 -8.197 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.305 -6.531 -0.610 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.377 -6.073 -2.605 1.00 0.00 H new ATOM 98 N GLY A 7 2.973 -9.042 -3.696 1.00 0.00 N ATOM 99 CA GLY A 7 3.055 -10.154 -4.650 1.00 0.00 C ATOM 100 C GLY A 7 1.745 -10.458 -5.387 1.00 0.00 C ATOM 101 O GLY A 7 1.631 -11.511 -6.016 1.00 0.00 O ATOM 0 H GLY A 7 3.135 -8.132 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.827 -9.929 -5.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.374 -11.050 -4.118 1.00 0.00 H new ATOM 105 N LYS A 8 0.761 -9.557 -5.325 1.00 0.00 N ATOM 106 CA LYS A 8 -0.573 -9.659 -5.940 1.00 0.00 C ATOM 107 C LYS A 8 -0.683 -8.915 -7.247 1.00 0.00 C ATOM 108 O LYS A 8 -0.680 -7.694 -7.318 1.00 0.00 O ATOM 109 CB LYS A 8 -1.580 -9.118 -4.923 1.00 0.00 C ATOM 110 CG LYS A 8 -1.745 -10.059 -3.719 1.00 0.00 C ATOM 111 CD LYS A 8 -2.766 -9.516 -2.716 1.00 0.00 C ATOM 112 CE LYS A 8 -2.708 -10.257 -1.372 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.747 -9.618 -0.443 1.00 0.00 N ATOM 0 H LYS A 8 0.878 -8.682 -4.814 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.772 -10.702 -6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.253 -8.138 -4.575 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.546 -8.978 -5.409 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.062 -11.042 -4.066 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.783 -10.190 -3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.583 -8.454 -2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.768 -9.605 -3.135 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.699 -10.271 -0.919 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.419 -11.295 -1.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.781 -10.101 0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.786 -9.688 -0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.998 -8.617 -0.318 1.00 0.00 H new ATOM 127 N GLU A 9 -0.839 -9.676 -8.311 1.00 0.00 N ATOM 128 CA GLU A 9 -1.006 -9.117 -9.634 1.00 0.00 C ATOM 129 C GLU A 9 -2.314 -8.342 -9.768 1.00 0.00 C ATOM 130 O GLU A 9 -3.271 -8.564 -9.019 1.00 0.00 O ATOM 131 CB GLU A 9 -0.987 -10.203 -10.691 1.00 0.00 C ATOM 132 CG GLU A 9 0.075 -11.294 -10.519 1.00 0.00 C ATOM 133 CD GLU A 9 -0.005 -12.377 -11.597 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.607 -12.165 -12.681 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.516 -13.484 -11.338 1.00 0.00 O ATOM 0 H GLU A 9 -0.853 -10.695 -8.282 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.170 -8.434 -9.783 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.967 -10.679 -10.711 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.841 -9.733 -11.663 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.065 -10.838 -10.542 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.041 -11.755 -9.538 1.00 0.00 H new ATOM 142 N GLY A 10 -2.346 -7.457 -10.756 1.00 0.00 N ATOM 143 CA GLY A 10 -3.440 -6.535 -11.012 1.00 0.00 C ATOM 144 C GLY A 10 -3.121 -5.103 -10.550 1.00 0.00 C ATOM 145 O GLY A 10 -3.825 -4.161 -10.913 1.00 0.00 O ATOM 0 H GLY A 10 -1.582 -7.360 -11.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.664 -6.528 -12.079 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.336 -6.888 -10.501 1.00 0.00 H new ATOM 149 N HIS A 11 -2.061 -4.925 -9.752 1.00 0.00 N ATOM 150 CA HIS A 11 -1.611 -3.648 -9.191 1.00 0.00 C ATOM 151 C HIS A 11 -0.077 -3.570 -9.007 1.00 0.00 C ATOM 152 O HIS A 11 0.646 -4.450 -9.478 1.00 0.00 O ATOM 153 CB HIS A 11 -2.351 -3.406 -7.872 1.00 0.00 C ATOM 154 CG HIS A 11 -2.137 -4.399 -6.755 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.918 -5.464 -6.380 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.233 -4.221 -5.759 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.454 -5.922 -5.202 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.368 -5.227 -4.786 1.00 0.00 N ATOM 0 H HIS A 11 -1.467 -5.704 -9.468 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.851 -2.858 -9.903 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.066 -2.420 -7.504 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.419 -3.369 -8.088 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.511 -3.419 -5.719 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.894 -6.743 -4.655 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.787 -5.394 -3.964 1.00 0.00 H new ATOM 166 N GLN A 12 0.438 -2.511 -8.358 1.00 0.00 N ATOM 167 CA GLN A 12 1.867 -2.342 -8.063 1.00 0.00 C ATOM 168 C GLN A 12 2.172 -1.696 -6.701 1.00 0.00 C ATOM 169 O GLN A 12 2.838 -2.330 -5.891 1.00 0.00 O ATOM 170 CB GLN A 12 2.553 -1.579 -9.200 1.00 0.00 C ATOM 171 CG GLN A 12 4.057 -1.905 -9.277 1.00 0.00 C ATOM 172 CD GLN A 12 4.870 -0.754 -9.867 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.412 0.117 -9.046 1.00 0.00 O flip ATOM 174 NE2 GLN A 12 4.996 -0.592 -11.075 1.00 0.00 N flip ATOM 0 H GLN A 12 -0.137 -1.739 -8.020 1.00 0.00 H new ATOM 0 HA GLN A 12 2.277 -3.349 -7.991 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.077 -1.831 -10.147 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.420 -0.507 -9.052 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.428 -2.135 -8.278 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.202 -2.798 -9.884 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.581 -1.260 -11.725 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.516 0.210 -11.430 1.00 0.00 H new ATOM 183 N MET A 13 1.721 -0.458 -6.451 1.00 0.00 N ATOM 184 CA MET A 13 1.890 0.260 -5.172 1.00 0.00 C ATOM 185 C MET A 13 0.684 1.151 -4.862 1.00 0.00 C ATOM 186 O MET A 13 0.058 0.942 -3.836 1.00 0.00 O ATOM 187 CB MET A 13 3.187 1.091 -5.122 1.00 0.00 C ATOM 188 CG MET A 13 4.424 0.228 -5.378 1.00 0.00 C ATOM 189 SD MET A 13 6.016 1.005 -5.052 1.00 0.00 S ATOM 190 CE MET A 13 7.096 -0.355 -5.546 1.00 0.00 C ATOM 0 H MET A 13 1.215 0.088 -7.148 1.00 0.00 H new ATOM 0 HA MET A 13 1.964 -0.511 -4.405 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.138 1.886 -5.866 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.274 1.571 -4.147 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.349 -0.670 -4.764 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.407 -0.095 -6.419 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.137 -0.060 -5.413 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.886 -1.229 -4.930 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.919 -0.598 -6.594 1.00 0.00 H new ATOM 200 N LYS A 14 0.291 2.069 -5.766 1.00 0.00 N ATOM 201 CA LYS A 14 -0.944 2.912 -5.739 1.00 0.00 C ATOM 202 C LYS A 14 -2.152 2.272 -5.061 1.00 0.00 C ATOM 203 O LYS A 14 -2.940 2.931 -4.399 1.00 0.00 O ATOM 204 CB LYS A 14 -1.465 3.119 -7.186 1.00 0.00 C ATOM 205 CG LYS A 14 -2.040 4.525 -7.462 1.00 0.00 C ATOM 206 CD LYS A 14 -3.256 4.379 -8.390 1.00 0.00 C ATOM 207 CE LYS A 14 -4.043 5.654 -8.688 1.00 0.00 C ATOM 208 NZ LYS A 14 -3.450 6.424 -9.798 1.00 0.00 N ATOM 0 H LYS A 14 0.857 2.262 -6.592 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.626 3.808 -5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.649 2.930 -7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.237 2.377 -7.391 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.331 5.005 -6.528 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.284 5.160 -7.925 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.914 3.960 -9.336 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.938 3.653 -7.947 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.072 5.395 -8.936 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.078 6.276 -7.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.015 7.281 -9.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.476 6.694 -9.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.440 5.841 -10.659 1.00 0.00 H new ATOM 222 N ASP A 15 -2.319 1.002 -5.387 1.00 0.00 N ATOM 223 CA ASP A 15 -3.519 0.194 -5.277 1.00 0.00 C ATOM 224 C ASP A 15 -3.308 -0.973 -4.301 1.00 0.00 C ATOM 225 O ASP A 15 -4.260 -1.643 -3.891 1.00 0.00 O ATOM 226 CB ASP A 15 -3.741 -0.357 -6.690 1.00 0.00 C ATOM 227 CG ASP A 15 -5.169 -0.288 -7.223 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.079 -0.956 -6.684 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.425 0.392 -8.243 1.00 0.00 O ATOM 0 H ASP A 15 -1.544 0.461 -5.771 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.363 0.773 -4.904 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.092 0.188 -7.376 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.419 -1.398 -6.706 1.00 0.00 H new ATOM 234 N CYS A 16 -2.038 -1.235 -3.972 1.00 0.00 N ATOM 235 CA CYS A 16 -1.667 -2.147 -2.920 1.00 0.00 C ATOM 236 C CYS A 16 -2.015 -1.480 -1.581 1.00 0.00 C ATOM 237 O CYS A 16 -1.995 -0.261 -1.455 1.00 0.00 O ATOM 238 CB CYS A 16 -0.169 -2.458 -3.022 1.00 0.00 C ATOM 239 SG CYS A 16 0.075 -4.066 -2.237 1.00 0.00 S ATOM 0 H CYS A 16 -1.241 -0.807 -4.443 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.205 -3.091 -3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.152 -2.482 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.422 -1.689 -2.524 1.00 0.00 H new ATOM 0 HG CYS A 16 0.804 -4.819 -3.007 1.00 0.00 H new