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 -138:sc= 1.16 USER MOD Set 1.2: A 6 CYS SG : rot -135:sc= 0.0305! USER MOD Set 1.3: A 11 HIS : no HD1:sc= -1.69! C(o=0.49!,f=-12!) USER MOD Set 1.4: A 16 CYS SG : rot 134:sc= 0.993! USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= -0.0909 (180deg=-0.411) USER MOD Single : A 12 GLN : amide:sc= 0.706 K(o=0.71,f=-0.17) 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 3.483 -7.736 -11.860 1.00 0.00 N ATOM 26 CA GLY A 2 2.537 -7.657 -10.731 1.00 0.00 C ATOM 27 C GLY A 2 2.987 -6.660 -9.656 1.00 0.00 C ATOM 28 O GLY A 2 3.909 -5.881 -9.902 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.555 -7.366 -11.104 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.428 -8.645 -10.283 1.00 0.00 H new ATOM 32 N CYS A 3 2.377 -6.707 -8.463 1.00 0.00 N ATOM 33 CA CYS A 3 2.862 -5.995 -7.281 1.00 0.00 C ATOM 34 C CYS A 3 4.177 -6.596 -6.795 1.00 0.00 C ATOM 35 O CYS A 3 4.386 -7.814 -6.826 1.00 0.00 O ATOM 36 CB CYS A 3 1.750 -5.955 -6.219 1.00 0.00 C ATOM 37 SG CYS A 3 2.120 -5.001 -4.725 1.00 0.00 S ATOM 0 H CYS A 3 1.527 -7.245 -8.294 1.00 0.00 H new ATOM 0 HA CYS A 3 3.095 -4.959 -7.525 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.851 -5.543 -6.677 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.517 -6.979 -5.925 1.00 0.00 H new ATOM 0 HG CYS A 3 1.702 -5.652 -3.680 1.00 0.00 H new ATOM 42 N TRP A 4 5.064 -5.711 -6.361 1.00 0.00 N ATOM 43 CA TRP A 4 6.358 -6.056 -5.778 1.00 0.00 C ATOM 44 C TRP A 4 6.304 -5.975 -4.245 1.00 0.00 C ATOM 45 O TRP A 4 7.081 -6.635 -3.552 1.00 0.00 O ATOM 46 CB TRP A 4 7.436 -5.139 -6.380 1.00 0.00 C ATOM 47 CG TRP A 4 7.398 -4.906 -7.867 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.156 -5.839 -8.815 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.633 -3.663 -8.602 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.220 -5.274 -10.073 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.537 -3.936 -10.002 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.942 -2.339 -8.229 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.775 -2.960 -10.977 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.168 -1.344 -9.200 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.079 -1.652 -10.570 1.00 0.00 C ATOM 0 H TRP A 4 4.901 -4.705 -6.405 1.00 0.00 H new ATOM 0 HA TRP A 4 6.615 -7.087 -6.020 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.368 -4.170 -5.886 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.411 -5.557 -6.130 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.943 -6.879 -8.616 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.054 -5.782 -10.942 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.006 -2.083 -7.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.725 -3.210 -12.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.411 -0.338 -8.891 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.245 -0.882 -11.308 1.00 0.00 H new ATOM 66 N LYS A 5 5.353 -5.194 -3.705 1.00 0.00 N ATOM 67 CA LYS A 5 5.259 -4.857 -2.280 1.00 0.00 C ATOM 68 C LYS A 5 4.771 -6.067 -1.499 1.00 0.00 C ATOM 69 O LYS A 5 5.499 -6.629 -0.681 1.00 0.00 O ATOM 70 CB LYS A 5 4.318 -3.651 -2.053 1.00 0.00 C ATOM 71 CG LYS A 5 4.530 -2.424 -2.952 1.00 0.00 C ATOM 72 CD LYS A 5 5.935 -1.835 -2.830 1.00 0.00 C ATOM 73 CE LYS A 5 6.844 -2.312 -3.963 1.00 0.00 C ATOM 74 NZ LYS A 5 8.263 -2.357 -3.554 1.00 0.00 N ATOM 0 H LYS A 5 4.612 -4.771 -4.264 1.00 0.00 H new ATOM 0 HA LYS A 5 6.250 -4.576 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.291 -3.993 -2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.419 -3.333 -1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.347 -2.704 -3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.797 -1.660 -2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.877 -0.747 -2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.368 -2.120 -1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.529 -3.304 -4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.735 -1.647 -4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.844 -2.685 -4.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.572 -1.406 -3.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.373 -3.011 -2.753 1.00 0.00 H new ATOM 88 N CYS A 6 3.547 -6.470 -1.823 1.00 0.00 N ATOM 89 CA CYS A 6 2.832 -7.591 -1.238 1.00 0.00 C ATOM 90 C CYS A 6 3.035 -8.886 -2.043 1.00 0.00 C ATOM 91 O CYS A 6 3.273 -9.941 -1.448 1.00 0.00 O ATOM 92 CB CYS A 6 1.359 -7.173 -1.098 1.00 0.00 C ATOM 93 SG CYS A 6 0.571 -6.768 -2.697 1.00 0.00 S ATOM 0 H CYS A 6 3.000 -5.995 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 6 3.227 -7.830 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.803 -7.980 -0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.295 -6.307 -0.439 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.124 -5.676 -2.574 1.00 0.00 H new ATOM 98 N GLY A 7 2.991 -8.785 -3.377 1.00 0.00 N ATOM 99 CA GLY A 7 3.042 -9.908 -4.322 1.00 0.00 C ATOM 100 C GLY A 7 1.719 -10.197 -5.046 1.00 0.00 C ATOM 101 O GLY A 7 1.524 -11.301 -5.551 1.00 0.00 O ATOM 0 H GLY A 7 2.916 -7.883 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.811 -9.704 -5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.349 -10.805 -3.784 1.00 0.00 H new ATOM 105 N LYS A 8 0.784 -9.241 -5.069 1.00 0.00 N ATOM 106 CA LYS A 8 -0.520 -9.320 -5.755 1.00 0.00 C ATOM 107 C LYS A 8 -0.531 -8.697 -7.137 1.00 0.00 C ATOM 108 O LYS A 8 -0.394 -7.495 -7.327 1.00 0.00 O ATOM 109 CB LYS A 8 -1.556 -8.583 -4.906 1.00 0.00 C ATOM 110 CG LYS A 8 -2.029 -9.184 -3.577 1.00 0.00 C ATOM 111 CD LYS A 8 -1.696 -10.653 -3.290 1.00 0.00 C ATOM 112 CE LYS A 8 -2.225 -11.045 -1.900 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.578 -10.264 -0.816 1.00 0.00 N ATOM 0 H LYS A 8 0.917 -8.350 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.743 -10.380 -5.877 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.152 -7.594 -4.689 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.439 -8.437 -5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.608 -8.583 -2.771 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.112 -9.072 -3.527 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.142 -11.292 -4.052 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.618 -10.807 -3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.303 -10.888 -1.865 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.052 -12.108 -1.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.721 -10.748 0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.559 -10.182 -1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.000 -9.314 -0.773 1.00 0.00 H new ATOM 127 N GLU A 9 -0.802 -9.519 -8.126 1.00 0.00 N ATOM 128 CA GLU A 9 -0.951 -9.065 -9.499 1.00 0.00 C ATOM 129 C GLU A 9 -2.235 -8.239 -9.712 1.00 0.00 C ATOM 130 O GLU A 9 -3.174 -8.290 -8.913 1.00 0.00 O ATOM 131 CB GLU A 9 -0.843 -10.243 -10.468 1.00 0.00 C ATOM 132 CG GLU A 9 -0.222 -11.545 -9.919 1.00 0.00 C ATOM 133 CD GLU A 9 -0.085 -12.619 -11.001 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.118 -12.997 -11.603 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.056 -13.080 -11.261 1.00 0.00 O ATOM 0 H GLU A 9 -0.926 -10.524 -8.005 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.128 -8.383 -9.714 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.843 -10.473 -10.835 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.254 -9.922 -11.327 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.760 -11.328 -9.498 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.840 -11.926 -9.106 1.00 0.00 H new ATOM 142 N GLY A 10 -2.283 -7.451 -10.785 1.00 0.00 N ATOM 143 CA GLY A 10 -3.380 -6.530 -11.111 1.00 0.00 C ATOM 144 C GLY A 10 -3.151 -5.085 -10.633 1.00 0.00 C ATOM 145 O GLY A 10 -3.796 -4.155 -11.124 1.00 0.00 O ATOM 0 H GLY A 10 -1.535 -7.433 -11.478 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.527 -6.525 -12.191 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.301 -6.907 -10.666 1.00 0.00 H new ATOM 149 N HIS A 11 -2.201 -4.879 -9.715 1.00 0.00 N ATOM 150 CA HIS A 11 -1.736 -3.573 -9.237 1.00 0.00 C ATOM 151 C HIS A 11 -0.212 -3.558 -9.029 1.00 0.00 C ATOM 152 O HIS A 11 0.470 -4.486 -9.475 1.00 0.00 O ATOM 153 CB HIS A 11 -2.484 -3.204 -7.955 1.00 0.00 C ATOM 154 CG HIS A 11 -2.166 -4.053 -6.749 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.871 -5.113 -6.248 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.168 -3.799 -5.858 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.294 -5.485 -5.096 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.174 -4.769 -4.837 1.00 0.00 N ATOM 0 H HIS A 11 -1.713 -5.653 -9.265 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.953 -2.822 -9.997 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.264 -2.164 -7.713 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.555 -3.266 -8.149 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.474 -2.974 -5.925 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.677 -6.263 -4.452 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.498 -4.900 -4.084 1.00 0.00 H new ATOM 166 N GLN A 12 0.330 -2.515 -8.377 1.00 0.00 N ATOM 167 CA GLN A 12 1.752 -2.432 -8.042 1.00 0.00 C ATOM 168 C GLN A 12 2.128 -1.648 -6.775 1.00 0.00 C ATOM 169 O GLN A 12 2.967 -2.139 -6.031 1.00 0.00 O ATOM 170 CB GLN A 12 2.515 -1.905 -9.260 1.00 0.00 C ATOM 171 CG GLN A 12 3.968 -2.409 -9.292 1.00 0.00 C ATOM 172 CD GLN A 12 4.504 -2.362 -10.717 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.806 -1.313 -11.273 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.541 -3.486 -11.401 1.00 0.00 N ATOM 0 H GLN A 12 -0.211 -1.707 -8.069 1.00 0.00 H new ATOM 0 HA GLN A 12 2.044 -3.451 -7.787 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.003 -2.216 -10.171 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.509 -0.815 -9.248 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.589 -1.794 -8.640 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.017 -3.429 -8.910 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.292 -4.366 -10.950 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.819 -3.477 -12.382 1.00 0.00 H new ATOM 183 N MET A 13 1.526 -0.478 -6.513 1.00 0.00 N ATOM 184 CA MET A 13 1.750 0.334 -5.290 1.00 0.00 C ATOM 185 C MET A 13 0.556 1.258 -5.003 1.00 0.00 C ATOM 186 O MET A 13 -0.036 1.231 -3.930 1.00 0.00 O ATOM 187 CB MET A 13 3.030 1.199 -5.397 1.00 0.00 C ATOM 188 CG MET A 13 4.324 0.378 -5.362 1.00 0.00 C ATOM 189 SD MET A 13 5.859 1.296 -5.088 1.00 0.00 S ATOM 190 CE MET A 13 6.552 1.349 -6.755 1.00 0.00 C ATOM 0 H MET A 13 0.855 -0.054 -7.154 1.00 0.00 H new ATOM 0 HA MET A 13 1.867 -0.377 -4.472 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.996 1.771 -6.324 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.043 1.919 -4.578 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.231 -0.372 -4.576 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.412 -0.159 -6.306 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.501 1.886 -6.738 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.716 0.333 -7.113 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.858 1.861 -7.422 1.00 0.00 H new ATOM 200 N LYS A 14 0.117 2.024 -6.010 1.00 0.00 N ATOM 201 CA LYS A 14 -1.011 2.985 -5.947 1.00 0.00 C ATOM 202 C LYS A 14 -2.305 2.424 -5.381 1.00 0.00 C ATOM 203 O LYS A 14 -3.163 3.132 -4.850 1.00 0.00 O ATOM 204 CB LYS A 14 -1.427 3.417 -7.361 1.00 0.00 C ATOM 205 CG LYS A 14 -0.291 4.153 -8.094 1.00 0.00 C ATOM 206 CD LYS A 14 0.450 3.204 -9.032 1.00 0.00 C ATOM 207 CE LYS A 14 1.905 3.622 -9.267 1.00 0.00 C ATOM 208 NZ LYS A 14 2.512 2.875 -10.392 1.00 0.00 N ATOM 0 H LYS A 14 0.551 1.996 -6.933 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.621 3.779 -5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.722 2.540 -7.937 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.300 4.066 -7.300 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.700 4.988 -8.662 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.406 4.572 -7.368 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.428 2.197 -8.615 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.071 3.164 -9.988 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.948 4.691 -9.474 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.485 3.450 -8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.497 3.183 -10.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.493 1.856 -10.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.973 3.060 -11.262 1.00 0.00 H new ATOM 222 N ASP A 15 -2.453 1.148 -5.668 1.00 0.00 N ATOM 223 CA ASP A 15 -3.647 0.359 -5.498 1.00 0.00 C ATOM 224 C ASP A 15 -3.420 -0.787 -4.503 1.00 0.00 C ATOM 225 O ASP A 15 -4.337 -1.560 -4.202 1.00 0.00 O ATOM 226 CB ASP A 15 -4.011 -0.159 -6.885 1.00 0.00 C ATOM 227 CG ASP A 15 -5.456 0.139 -7.278 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.394 -0.594 -6.881 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.694 1.158 -7.967 1.00 0.00 O ATOM 0 H ASP A 15 -1.685 0.599 -6.054 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.460 0.953 -5.080 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.342 0.288 -7.620 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.847 -1.236 -6.918 1.00 0.00 H new ATOM 234 N CYS A 16 -2.178 -0.924 -4.024 1.00 0.00 N ATOM 235 CA CYS A 16 -1.813 -1.903 -3.028 1.00 0.00 C ATOM 236 C CYS A 16 -2.371 -1.495 -1.651 1.00 0.00 C ATOM 237 O CYS A 16 -2.880 -0.392 -1.440 1.00 0.00 O ATOM 238 CB CYS A 16 -0.290 -2.116 -3.054 1.00 0.00 C ATOM 239 SG CYS A 16 0.027 -3.723 -2.292 1.00 0.00 S ATOM 0 H CYS A 16 -1.397 -0.344 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.264 -2.870 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.086 -2.093 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.220 -1.322 -2.508 1.00 0.00 H new ATOM 0 HG CYS A 16 0.871 -4.391 -3.022 1.00 0.00 H new