USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=8 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 -144:sc= 2.22 USER MOD Set 1.2: A 6 CYS SG : rot -116:sc= 0.463 USER MOD Set 1.3: A 8 LYS NZ :NH3+ -125:sc= 0.0836 (180deg=0) USER MOD Set 1.4: A 11 HIS : no HE2:sc= -1.69 K(o=2.1,f=-11!) USER MOD Set 1.5: A 16 CYS SG : rot 143:sc= 0.998 USER MOD Single : A 5 LYS NZ :NH3+ 146:sc=-0.00976 (180deg=-0.412) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 171:sc= 0 (180deg=-0.0475) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00411) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.834 -8.011 -11.776 1.00 0.00 N ATOM 26 CA GLY A 2 2.819 -7.944 -10.703 1.00 0.00 C ATOM 27 C GLY A 2 3.353 -7.280 -9.423 1.00 0.00 C ATOM 28 O GLY A 2 4.549 -7.021 -9.333 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.953 -7.388 -11.062 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.476 -8.952 -10.469 1.00 0.00 H new ATOM 32 N CYS A 3 2.484 -7.009 -8.436 1.00 0.00 N ATOM 33 CA CYS A 3 2.789 -6.246 -7.216 1.00 0.00 C ATOM 34 C CYS A 3 4.063 -6.698 -6.493 1.00 0.00 C ATOM 35 O CYS A 3 4.182 -7.839 -6.040 1.00 0.00 O ATOM 36 CB CYS A 3 1.556 -6.319 -6.304 1.00 0.00 C ATOM 37 SG CYS A 3 1.717 -5.481 -4.706 1.00 0.00 S ATOM 0 H CYS A 3 1.515 -7.327 -8.467 1.00 0.00 H new ATOM 0 HA CYS A 3 3.004 -5.215 -7.499 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.707 -5.890 -6.836 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.322 -7.368 -6.123 1.00 0.00 H new ATOM 0 HG CYS A 3 1.087 -6.161 -3.794 1.00 0.00 H new ATOM 42 N TRP A 4 5.012 -5.771 -6.369 1.00 0.00 N ATOM 43 CA TRP A 4 6.292 -5.978 -5.690 1.00 0.00 C ATOM 44 C TRP A 4 6.156 -5.898 -4.166 1.00 0.00 C ATOM 45 O TRP A 4 7.012 -6.405 -3.437 1.00 0.00 O ATOM 46 CB TRP A 4 7.300 -4.949 -6.215 1.00 0.00 C ATOM 47 CG TRP A 4 7.454 -4.868 -7.707 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.231 -5.867 -8.589 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.832 -3.717 -8.522 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.459 -5.426 -9.873 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.805 -4.097 -9.898 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.189 -2.382 -8.238 1.00 0.00 C ATOM 53 CZ2 TRP A 4 8.106 -3.202 -10.935 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.481 -1.466 -9.270 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.449 -1.877 -10.616 1.00 0.00 C ATOM 0 H TRP A 4 4.910 -4.830 -6.748 1.00 0.00 H new ATOM 0 HA TRP A 4 6.648 -6.985 -5.909 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.007 -3.965 -5.848 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.275 -5.174 -5.782 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.919 -6.867 -8.325 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.381 -6.014 -10.703 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.240 -2.055 -7.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.075 -3.527 -11.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.730 -0.444 -9.026 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.688 -1.176 -11.402 1.00 0.00 H new ATOM 66 N LYS A 5 5.082 -5.263 -3.678 1.00 0.00 N ATOM 67 CA LYS A 5 4.825 -4.986 -2.261 1.00 0.00 C ATOM 68 C LYS A 5 4.279 -6.208 -1.540 1.00 0.00 C ATOM 69 O LYS A 5 4.881 -6.698 -0.583 1.00 0.00 O ATOM 70 CB LYS A 5 3.840 -3.801 -2.139 1.00 0.00 C ATOM 71 CG LYS A 5 4.325 -2.505 -2.796 1.00 0.00 C ATOM 72 CD LYS A 5 5.634 -1.980 -2.211 1.00 0.00 C ATOM 73 CE LYS A 5 5.583 -1.592 -0.725 1.00 0.00 C ATOM 74 NZ LYS A 5 5.882 -2.690 0.214 1.00 0.00 N ATOM 0 H LYS A 5 4.340 -4.915 -4.285 1.00 0.00 H new ATOM 0 HA LYS A 5 5.771 -4.726 -1.785 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.889 -4.087 -2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.650 -3.610 -1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.456 -2.675 -3.865 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.555 -1.741 -2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.403 -2.741 -2.344 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.946 -1.108 -2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.291 -0.782 -0.551 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.591 -1.201 -0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.378 -2.310 1.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.994 -3.140 0.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.485 -3.395 -0.257 1.00 0.00 H new ATOM 88 N CYS A 6 3.141 -6.696 -2.018 1.00 0.00 N ATOM 89 CA CYS A 6 2.379 -7.777 -1.391 1.00 0.00 C ATOM 90 C CYS A 6 2.440 -9.112 -2.157 1.00 0.00 C ATOM 91 O CYS A 6 2.338 -10.179 -1.542 1.00 0.00 O ATOM 92 CB CYS A 6 0.955 -7.281 -1.110 1.00 0.00 C ATOM 93 SG CYS A 6 -0.014 -7.106 -2.629 1.00 0.00 S ATOM 0 H CYS A 6 2.709 -6.345 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 6 2.850 -8.027 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.454 -7.978 -0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.000 -6.321 -0.596 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.321 -5.855 -2.806 1.00 0.00 H new ATOM 98 N GLY A 7 2.690 -9.071 -3.469 1.00 0.00 N ATOM 99 CA GLY A 7 2.779 -10.260 -4.326 1.00 0.00 C ATOM 100 C GLY A 7 1.489 -10.596 -5.080 1.00 0.00 C ATOM 101 O GLY A 7 1.251 -11.754 -5.427 1.00 0.00 O ATOM 0 H GLY A 7 2.839 -8.198 -3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.580 -10.112 -5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.059 -11.115 -3.711 1.00 0.00 H new ATOM 105 N LYS A 8 0.629 -9.601 -5.306 1.00 0.00 N ATOM 106 CA LYS A 8 -0.690 -9.695 -5.956 1.00 0.00 C ATOM 107 C LYS A 8 -0.766 -8.939 -7.262 1.00 0.00 C ATOM 108 O LYS A 8 -0.769 -7.719 -7.314 1.00 0.00 O ATOM 109 CB LYS A 8 -1.712 -9.121 -4.969 1.00 0.00 C ATOM 110 CG LYS A 8 -1.963 -10.003 -3.733 1.00 0.00 C ATOM 111 CD LYS A 8 -3.054 -9.383 -2.841 1.00 0.00 C ATOM 112 CE LYS A 8 -3.087 -9.978 -1.424 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.073 -9.344 -0.545 1.00 0.00 N ATOM 0 H LYS A 8 0.844 -8.645 -5.024 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.888 -10.738 -6.202 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.369 -8.141 -4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.657 -8.969 -5.490 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.266 -11.002 -4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.040 -10.114 -3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.891 -8.307 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.026 -9.529 -3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.079 -9.842 -0.994 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.906 -11.052 -1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.462 -10.078 -0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.494 -8.684 -1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.551 -8.824 0.218 1.00 0.00 H new ATOM 127 N GLU A 9 -0.841 -9.694 -8.342 1.00 0.00 N ATOM 128 CA GLU A 9 -0.915 -9.139 -9.675 1.00 0.00 C ATOM 129 C GLU A 9 -2.151 -8.257 -9.902 1.00 0.00 C ATOM 130 O GLU A 9 -3.119 -8.243 -9.135 1.00 0.00 O ATOM 131 CB GLU A 9 -0.834 -10.240 -10.728 1.00 0.00 C ATOM 132 CG GLU A 9 0.117 -11.401 -10.407 1.00 0.00 C ATOM 133 CD GLU A 9 0.400 -12.309 -11.612 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.526 -12.672 -12.377 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.561 -12.757 -11.775 1.00 0.00 O ATOM 0 H GLU A 9 -0.852 -10.714 -8.316 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.050 -8.484 -9.779 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.834 -10.646 -10.880 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.525 -9.792 -11.672 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.059 -10.997 -10.037 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.311 -12.000 -9.603 1.00 0.00 H new ATOM 142 N GLY A 10 -2.100 -7.484 -10.979 1.00 0.00 N ATOM 143 CA GLY A 10 -3.121 -6.514 -11.358 1.00 0.00 C ATOM 144 C GLY A 10 -2.865 -5.100 -10.818 1.00 0.00 C ATOM 145 O GLY A 10 -3.339 -4.126 -11.408 1.00 0.00 O ATOM 0 H GLY A 10 -1.320 -7.516 -11.636 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.182 -6.472 -12.445 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.089 -6.861 -10.997 1.00 0.00 H new ATOM 149 N HIS A 11 -2.064 -4.973 -9.753 1.00 0.00 N ATOM 150 CA HIS A 11 -1.651 -3.705 -9.139 1.00 0.00 C ATOM 151 C HIS A 11 -0.152 -3.676 -8.815 1.00 0.00 C ATOM 152 O HIS A 11 0.568 -4.614 -9.166 1.00 0.00 O ATOM 153 CB HIS A 11 -2.472 -3.444 -7.872 1.00 0.00 C ATOM 154 CG HIS A 11 -2.267 -4.402 -6.723 1.00 0.00 C ATOM 155 ND1 HIS A 11 -3.028 -5.483 -6.367 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.373 -4.210 -5.715 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.583 -5.928 -5.174 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.519 -5.204 -4.735 1.00 0.00 N ATOM 0 H HIS A 11 -1.670 -5.784 -9.276 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.839 -2.915 -9.866 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.245 -2.437 -7.521 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.528 -3.457 -8.142 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.795 -5.881 -6.908 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.653 -3.406 -5.675 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.018 -6.756 -4.634 1.00 0.00 H new ATOM 166 N GLN A 12 0.325 -2.603 -8.167 1.00 0.00 N ATOM 167 CA GLN A 12 1.721 -2.492 -7.758 1.00 0.00 C ATOM 168 C GLN A 12 1.968 -1.735 -6.452 1.00 0.00 C ATOM 169 O GLN A 12 2.619 -2.281 -5.573 1.00 0.00 O ATOM 170 CB GLN A 12 2.513 -1.899 -8.929 1.00 0.00 C ATOM 171 CG GLN A 12 3.933 -2.483 -9.028 1.00 0.00 C ATOM 172 CD GLN A 12 4.254 -2.823 -10.480 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.226 -3.975 -10.884 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.437 -1.867 -11.362 1.00 0.00 N ATOM 0 H GLN A 12 -0.247 -1.796 -7.916 1.00 0.00 H new ATOM 0 HA GLN A 12 2.069 -3.497 -7.520 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.979 -2.089 -9.860 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.575 -0.817 -8.812 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.658 -1.765 -8.644 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.012 -3.377 -8.410 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.466 -0.893 -11.060 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.550 -2.098 -12.349 1.00 0.00 H new ATOM 183 N MET A 13 1.481 -0.496 -6.324 1.00 0.00 N ATOM 184 CA MET A 13 1.688 0.343 -5.125 1.00 0.00 C ATOM 185 C MET A 13 0.492 1.255 -4.846 1.00 0.00 C ATOM 186 O MET A 13 0.001 1.262 -3.726 1.00 0.00 O ATOM 187 CB MET A 13 2.965 1.198 -5.251 1.00 0.00 C ATOM 188 CG MET A 13 4.259 0.381 -5.296 1.00 0.00 C ATOM 189 SD MET A 13 5.739 1.371 -5.629 1.00 0.00 S ATOM 190 CE MET A 13 6.964 0.022 -5.707 1.00 0.00 C ATOM 0 H MET A 13 0.929 -0.039 -7.050 1.00 0.00 H new ATOM 0 HA MET A 13 1.799 -0.345 -4.287 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.897 1.803 -6.155 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.012 1.888 -4.409 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.385 -0.135 -4.344 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.166 -0.386 -6.064 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.916 0.415 -6.063 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.097 -0.407 -4.714 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.612 -0.750 -6.391 1.00 0.00 H new ATOM 200 N LYS A 14 -0.034 1.968 -5.858 1.00 0.00 N ATOM 201 CA LYS A 14 -1.268 2.787 -5.752 1.00 0.00 C ATOM 202 C LYS A 14 -2.383 2.090 -4.983 1.00 0.00 C ATOM 203 O LYS A 14 -2.951 2.601 -4.033 1.00 0.00 O ATOM 204 CB LYS A 14 -1.868 3.078 -7.149 1.00 0.00 C ATOM 205 CG LYS A 14 -2.619 4.421 -7.132 1.00 0.00 C ATOM 206 CD LYS A 14 -3.630 4.551 -8.281 1.00 0.00 C ATOM 207 CE LYS A 14 -3.015 5.132 -9.551 1.00 0.00 C ATOM 208 NZ LYS A 14 -2.843 6.598 -9.429 1.00 0.00 N ATOM 0 H LYS A 14 0.387 1.996 -6.787 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.950 3.692 -5.235 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.074 3.106 -7.896 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.548 2.276 -7.436 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.141 4.529 -6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.898 5.236 -7.194 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.049 3.569 -8.502 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.457 5.185 -7.961 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.050 4.663 -9.741 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.653 4.906 -10.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.487 6.982 -10.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.758 7.037 -9.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.163 6.806 -8.670 1.00 0.00 H new ATOM 222 N ASP A 15 -2.643 0.905 -5.508 1.00 0.00 N ATOM 223 CA ASP A 15 -3.807 0.063 -5.331 1.00 0.00 C ATOM 224 C ASP A 15 -3.512 -1.024 -4.291 1.00 0.00 C ATOM 225 O ASP A 15 -4.398 -1.791 -3.897 1.00 0.00 O ATOM 226 CB ASP A 15 -4.035 -0.568 -6.711 1.00 0.00 C ATOM 227 CG ASP A 15 -5.434 -0.394 -7.301 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.741 0.714 -7.796 1.00 0.00 O ATOM 229 OD2 ASP A 15 -6.215 -1.378 -7.331 1.00 0.00 O ATOM 0 H ASP A 15 -1.970 0.465 -6.135 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.678 0.616 -4.979 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.312 -0.143 -7.408 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.821 -1.635 -6.641 1.00 0.00 H new ATOM 234 N CYS A 16 -2.232 -1.136 -3.917 1.00 0.00 N ATOM 235 CA CYS A 16 -1.792 -2.021 -2.875 1.00 0.00 C ATOM 236 C CYS A 16 -2.184 -1.435 -1.508 1.00 0.00 C ATOM 237 O CYS A 16 -2.445 -0.240 -1.349 1.00 0.00 O ATOM 238 CB CYS A 16 -0.286 -2.283 -3.016 1.00 0.00 C ATOM 239 SG CYS A 16 0.006 -3.923 -2.323 1.00 0.00 S ATOM 0 H CYS A 16 -1.477 -0.601 -4.345 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.284 -2.990 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.020 -2.242 -4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.292 -1.527 -2.485 1.00 0.00 H new ATOM 0 HG CYS A 16 0.912 -4.536 -3.026 1.00 0.00 H new