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 -149:sc= 2.41 USER MOD Set 1.2: A 6 CYS SG : rot -107:sc= 0.762! USER MOD Set 1.3: A 11 HIS : no HD1:sc= -0.573! C(o=5!,f=-9!) USER MOD Set 1.4: A 16 CYS SG : rot 140:sc= 2.38 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.207) 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) USER MOD Single : A 13 MET CE :methyl -176:sc= 0 (180deg=-0.0154) USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0361 (180deg=-0.283) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.859 -8.063 -11.803 1.00 0.00 N ATOM 26 CA GLY A 2 2.818 -7.908 -10.763 1.00 0.00 C ATOM 27 C GLY A 2 3.285 -7.048 -9.575 1.00 0.00 C ATOM 28 O GLY A 2 4.400 -6.526 -9.607 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.932 -7.455 -11.207 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.525 -8.893 -10.400 1.00 0.00 H new ATOM 32 N CYS A 3 2.467 -6.933 -8.519 1.00 0.00 N ATOM 33 CA CYS A 3 2.810 -6.214 -7.285 1.00 0.00 C ATOM 34 C CYS A 3 4.125 -6.723 -6.680 1.00 0.00 C ATOM 35 O CYS A 3 4.354 -7.929 -6.535 1.00 0.00 O ATOM 36 CB CYS A 3 1.605 -6.293 -6.329 1.00 0.00 C ATOM 37 SG CYS A 3 1.799 -5.577 -4.669 1.00 0.00 S ATOM 0 H CYS A 3 1.534 -7.344 -8.499 1.00 0.00 H new ATOM 0 HA CYS A 3 3.002 -5.162 -7.496 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.761 -5.800 -6.811 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.337 -7.343 -6.213 1.00 0.00 H new ATOM 0 HG CYS A 3 1.063 -6.235 -3.824 1.00 0.00 H new ATOM 42 N TRP A 4 4.992 -5.769 -6.342 1.00 0.00 N ATOM 43 CA TRP A 4 6.267 -6.009 -5.664 1.00 0.00 C ATOM 44 C TRP A 4 6.098 -5.986 -4.142 1.00 0.00 C ATOM 45 O TRP A 4 6.893 -6.592 -3.425 1.00 0.00 O ATOM 46 CB TRP A 4 7.290 -4.962 -6.128 1.00 0.00 C ATOM 47 CG TRP A 4 7.503 -4.847 -7.613 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.379 -5.845 -8.515 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.814 -3.656 -8.398 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.586 -5.360 -9.789 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.826 -4.006 -9.782 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.054 -2.305 -8.082 1.00 0.00 C ATOM 53 CZ2 TRP A 4 8.032 -3.064 -10.800 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.263 -1.349 -9.094 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.242 -1.719 -10.451 1.00 0.00 C ATOM 0 H TRP A 4 4.823 -4.782 -6.537 1.00 0.00 H new ATOM 0 HA TRP A 4 6.631 -7.002 -5.928 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.977 -3.988 -5.751 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.248 -5.191 -5.662 1.00 0.00 H new ATOM 0 HD1 TRP A 4 7.151 -6.873 -8.273 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.564 -5.934 -10.632 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.078 -1.997 -7.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.029 -3.367 -11.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.442 -0.318 -8.825 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.386 -0.974 -11.220 1.00 0.00 H new ATOM 66 N LYS A 5 5.056 -5.314 -3.637 1.00 0.00 N ATOM 67 CA LYS A 5 4.848 -5.082 -2.206 1.00 0.00 C ATOM 68 C LYS A 5 4.359 -6.337 -1.500 1.00 0.00 C ATOM 69 O LYS A 5 5.025 -6.837 -0.590 1.00 0.00 O ATOM 70 CB LYS A 5 3.842 -3.935 -2.002 1.00 0.00 C ATOM 71 CG LYS A 5 4.263 -2.600 -2.619 1.00 0.00 C ATOM 72 CD LYS A 5 5.579 -2.066 -2.060 1.00 0.00 C ATOM 73 CE LYS A 5 5.548 -1.870 -0.536 1.00 0.00 C ATOM 74 NZ LYS A 5 6.221 -2.957 0.213 1.00 0.00 N ATOM 0 H LYS A 5 4.324 -4.911 -4.222 1.00 0.00 H new ATOM 0 HA LYS A 5 5.808 -4.807 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.883 -4.231 -2.428 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.686 -3.793 -0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.356 -2.720 -3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.478 -1.864 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.383 -2.756 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.811 -1.115 -2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.024 -0.921 -0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.511 -1.801 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.329 -2.677 1.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.648 -3.823 0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.159 -3.135 -0.200 1.00 0.00 H new ATOM 88 N CYS A 6 3.210 -6.818 -1.959 1.00 0.00 N ATOM 89 CA CYS A 6 2.471 -7.942 -1.397 1.00 0.00 C ATOM 90 C CYS A 6 2.497 -9.199 -2.290 1.00 0.00 C ATOM 91 O CYS A 6 2.305 -10.306 -1.787 1.00 0.00 O ATOM 92 CB CYS A 6 1.058 -7.463 -1.033 1.00 0.00 C ATOM 93 SG CYS A 6 0.063 -6.997 -2.481 1.00 0.00 S ATOM 0 H CYS A 6 2.746 -6.415 -2.773 1.00 0.00 H new ATOM 0 HA CYS A 6 2.967 -8.277 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.543 -8.253 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.133 -6.608 -0.362 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.056 -5.703 -2.528 1.00 0.00 H new ATOM 98 N GLY A 7 2.811 -9.055 -3.584 1.00 0.00 N ATOM 99 CA GLY A 7 2.913 -10.179 -4.526 1.00 0.00 C ATOM 100 C GLY A 7 1.609 -10.498 -5.267 1.00 0.00 C ATOM 101 O GLY A 7 1.420 -11.628 -5.723 1.00 0.00 O ATOM 0 H GLY A 7 3.003 -8.149 -4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.689 -9.955 -5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.235 -11.067 -3.982 1.00 0.00 H new ATOM 105 N LYS A 8 0.691 -9.533 -5.356 1.00 0.00 N ATOM 106 CA LYS A 8 -0.652 -9.635 -5.952 1.00 0.00 C ATOM 107 C LYS A 8 -0.759 -8.870 -7.256 1.00 0.00 C ATOM 108 O LYS A 8 -0.769 -7.647 -7.298 1.00 0.00 O ATOM 109 CB LYS A 8 -1.648 -9.099 -4.912 1.00 0.00 C ATOM 110 CG LYS A 8 -1.884 -10.043 -3.716 1.00 0.00 C ATOM 111 CD LYS A 8 -2.922 -9.452 -2.753 1.00 0.00 C ATOM 112 CE LYS A 8 -3.128 -10.264 -1.466 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.095 -10.007 -0.433 1.00 0.00 N ATOM 0 H LYS A 8 0.873 -8.598 -4.992 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.869 -10.674 -6.201 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.285 -8.141 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.602 -8.909 -5.404 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.225 -11.014 -4.075 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.945 -10.210 -3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.617 -8.441 -2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.876 -9.370 -3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.110 -10.032 -1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.128 -11.326 -1.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.293 -10.586 0.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.158 -10.254 -0.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.109 -9.001 -0.171 1.00 0.00 H new ATOM 127 N GLU A 9 -0.844 -9.612 -8.344 1.00 0.00 N ATOM 128 CA GLU A 9 -0.887 -9.038 -9.670 1.00 0.00 C ATOM 129 C GLU A 9 -2.173 -8.242 -9.933 1.00 0.00 C ATOM 130 O GLU A 9 -3.180 -8.346 -9.222 1.00 0.00 O ATOM 131 CB GLU A 9 -0.693 -10.112 -10.732 1.00 0.00 C ATOM 132 CG GLU A 9 0.276 -11.269 -10.417 1.00 0.00 C ATOM 133 CD GLU A 9 0.384 -12.298 -11.550 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.063 -11.983 -12.722 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.810 -13.446 -11.273 1.00 0.00 O ATOM 0 H GLU A 9 -0.885 -10.631 -8.330 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.061 -8.329 -9.729 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.669 -10.544 -10.954 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.346 -9.624 -11.643 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.265 -10.859 -10.213 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.054 -11.773 -9.509 1.00 0.00 H new ATOM 142 N GLY A 10 -2.151 -7.439 -10.990 1.00 0.00 N ATOM 143 CA GLY A 10 -3.229 -6.509 -11.307 1.00 0.00 C ATOM 144 C GLY A 10 -3.152 -5.173 -10.546 1.00 0.00 C ATOM 145 O GLY A 10 -4.012 -4.308 -10.724 1.00 0.00 O ATOM 0 H GLY A 10 -1.379 -7.414 -11.656 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.216 -6.306 -12.378 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.183 -6.987 -11.085 1.00 0.00 H new ATOM 149 N HIS A 11 -2.128 -5.004 -9.703 1.00 0.00 N ATOM 150 CA HIS A 11 -1.720 -3.743 -9.085 1.00 0.00 C ATOM 151 C HIS A 11 -0.204 -3.695 -8.816 1.00 0.00 C ATOM 152 O HIS A 11 0.519 -4.596 -9.249 1.00 0.00 O ATOM 153 CB HIS A 11 -2.508 -3.510 -7.798 1.00 0.00 C ATOM 154 CG HIS A 11 -2.245 -4.451 -6.654 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.985 -5.534 -6.256 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.333 -4.221 -5.672 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.506 -5.943 -5.067 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.433 -5.210 -4.680 1.00 0.00 N ATOM 0 H HIS A 11 -1.533 -5.783 -9.421 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.944 -2.941 -9.788 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.304 -2.496 -7.455 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.570 -3.558 -8.038 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.634 -3.398 -5.657 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.925 -6.755 -4.492 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.839 -5.345 -3.862 1.00 0.00 H new ATOM 166 N GLN A 12 0.274 -2.646 -8.129 1.00 0.00 N ATOM 167 CA GLN A 12 1.669 -2.502 -7.710 1.00 0.00 C ATOM 168 C GLN A 12 1.867 -1.775 -6.367 1.00 0.00 C ATOM 169 O GLN A 12 2.425 -2.369 -5.451 1.00 0.00 O ATOM 170 CB GLN A 12 2.461 -1.868 -8.864 1.00 0.00 C ATOM 171 CG GLN A 12 3.880 -2.449 -9.002 1.00 0.00 C ATOM 172 CD GLN A 12 4.315 -2.426 -10.462 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.096 -3.374 -11.201 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.882 -1.366 -10.980 1.00 0.00 N ATOM 0 H GLN A 12 -0.313 -1.861 -7.846 1.00 0.00 H new ATOM 0 HA GLN A 12 2.060 -3.498 -7.501 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.919 -2.019 -9.797 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.528 -0.792 -8.705 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.579 -1.871 -8.397 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.901 -3.471 -8.624 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.080 -0.555 -10.393 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.126 -1.351 -11.970 1.00 0.00 H new ATOM 183 N MET A 13 1.375 -0.537 -6.214 1.00 0.00 N ATOM 184 CA MET A 13 1.480 0.237 -4.950 1.00 0.00 C ATOM 185 C MET A 13 0.303 1.194 -4.709 1.00 0.00 C ATOM 186 O MET A 13 -0.313 1.177 -3.648 1.00 0.00 O ATOM 187 CB MET A 13 2.745 1.103 -4.914 1.00 0.00 C ATOM 188 CG MET A 13 4.092 0.384 -4.898 1.00 0.00 C ATOM 189 SD MET A 13 4.869 0.209 -6.524 1.00 0.00 S ATOM 190 CE MET A 13 6.605 0.301 -6.014 1.00 0.00 C ATOM 0 H MET A 13 0.891 -0.036 -6.959 1.00 0.00 H new ATOM 0 HA MET A 13 1.494 -0.532 -4.177 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.726 1.762 -5.782 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.692 1.738 -4.030 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.772 0.927 -4.241 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.955 -0.607 -4.466 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.245 0.282 -6.896 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.774 1.226 -5.463 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.842 -0.550 -5.376 1.00 0.00 H new ATOM 200 N LYS A 14 -0.056 2.003 -5.719 1.00 0.00 N ATOM 201 CA LYS A 14 -1.237 2.905 -5.749 1.00 0.00 C ATOM 202 C LYS A 14 -2.536 2.277 -5.265 1.00 0.00 C ATOM 203 O LYS A 14 -3.474 2.937 -4.825 1.00 0.00 O ATOM 204 CB LYS A 14 -1.561 3.226 -7.204 1.00 0.00 C ATOM 205 CG LYS A 14 -0.425 3.960 -7.925 1.00 0.00 C ATOM 206 CD LYS A 14 0.215 3.073 -8.995 1.00 0.00 C ATOM 207 CE LYS A 14 0.678 3.922 -10.175 1.00 0.00 C ATOM 208 NZ LYS A 14 -0.491 4.400 -10.952 1.00 0.00 N ATOM 0 H LYS A 14 0.489 2.054 -6.580 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.956 3.743 -5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.781 2.299 -7.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.463 3.837 -7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.811 4.869 -8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.331 4.265 -7.202 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.062 2.533 -8.571 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.502 2.325 -9.335 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.257 4.772 -9.815 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.336 3.337 -10.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.194 4.626 -11.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.219 3.657 -10.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.882 5.252 -10.502 1.00 0.00 H new ATOM 222 N ASP A 15 -2.589 0.991 -5.548 1.00 0.00 N ATOM 223 CA ASP A 15 -3.735 0.120 -5.513 1.00 0.00 C ATOM 224 C ASP A 15 -3.507 -1.044 -4.528 1.00 0.00 C ATOM 225 O ASP A 15 -4.360 -1.926 -4.386 1.00 0.00 O ATOM 226 CB ASP A 15 -3.892 -0.407 -6.936 1.00 0.00 C ATOM 227 CG ASP A 15 -5.254 -0.166 -7.564 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.540 0.968 -8.009 1.00 0.00 O ATOM 229 OD2 ASP A 15 -6.055 -1.129 -7.617 1.00 0.00 O ATOM 0 H ASP A 15 -1.749 0.488 -5.834 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.628 0.646 -5.175 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.132 0.056 -7.565 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.694 -1.479 -6.934 1.00 0.00 H new ATOM 234 N CYS A 16 -2.313 -1.077 -3.927 1.00 0.00 N ATOM 235 CA CYS A 16 -1.899 -1.988 -2.882 1.00 0.00 C ATOM 236 C CYS A 16 -2.306 -1.396 -1.519 1.00 0.00 C ATOM 237 O CYS A 16 -2.714 -0.236 -1.399 1.00 0.00 O ATOM 238 CB CYS A 16 -0.378 -2.210 -3.006 1.00 0.00 C ATOM 239 SG CYS A 16 0.038 -3.836 -2.343 1.00 0.00 S ATOM 0 H CYS A 16 -1.572 -0.423 -4.181 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.386 -2.959 -2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.072 -2.140 -4.050 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.161 -1.434 -2.463 1.00 0.00 H new ATOM 0 HG CYS A 16 0.931 -4.399 -3.102 1.00 0.00 H new