USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 108 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 -54:sc= -0.0694 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -115:sc= 0.12 (180deg=-0.771) USER MOD Set 1.3: A 6 CYS SG : rot 105:sc= 0.6 USER MOD Set 1.4: A 8 LYS NZ :NH3+ -114:sc= -1.38 (180deg=-0.816) USER MOD Set 1.5: A 11 HIS : no HE2:sc= 0.363 K(o=0.027,f=-3.1) USER MOD Set 1.6: A 16 CYS SG : rot 84:sc= 0.392 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 161:sc= -0.0438 (180deg=-0.415) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 67:sc= 0.802 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -0.087 -5.278 -2.120 1.00 42.31 N ATOM 31 CA CYS A 3 -1.294 -5.945 -1.663 1.00 25.34 C ATOM 32 C CYS A 3 -1.273 -5.981 -0.133 1.00 43.52 C ATOM 33 O CYS A 3 -0.445 -5.347 0.522 1.00 32.55 O ATOM 34 CB CYS A 3 -1.428 -7.346 -2.264 1.00 2.11 C ATOM 35 SG CYS A 3 -3.120 -7.789 -2.808 1.00 30.14 S ATOM 0 HA CYS A 3 -2.169 -5.390 -2.001 1.00 25.34 H new ATOM 0 HB2 CYS A 3 -0.754 -7.426 -3.117 1.00 2.11 H new ATOM 0 HB3 CYS A 3 -1.096 -8.076 -1.526 1.00 2.11 H new ATOM 0 HG CYS A 3 -3.952 -7.611 -1.825 1.00 30.14 H new ATOM 40 N TRP A 4 -2.209 -6.741 0.424 1.00 43.55 N ATOM 41 CA TRP A 4 -2.320 -6.878 1.871 1.00 12.23 C ATOM 42 C TRP A 4 -2.023 -8.308 2.307 1.00 74.40 C ATOM 43 O TRP A 4 -1.666 -8.556 3.459 1.00 73.11 O ATOM 44 CB TRP A 4 -3.719 -6.470 2.337 1.00 41.43 C ATOM 45 CG TRP A 4 -4.814 -7.265 1.694 1.00 34.42 C ATOM 46 CD1 TRP A 4 -5.311 -7.107 0.432 1.00 43.42 C ATOM 47 CD2 TRP A 4 -5.550 -8.343 2.284 1.00 11.21 C ATOM 48 NE1 TRP A 4 -6.311 -8.020 0.201 1.00 23.44 N ATOM 49 CE2 TRP A 4 -6.476 -8.791 1.322 1.00 51.12 C ATOM 50 CE3 TRP A 4 -5.515 -8.974 3.530 1.00 14.24 C ATOM 51 CZ2 TRP A 4 -7.358 -9.839 1.570 1.00 73.22 C ATOM 52 CZ3 TRP A 4 -6.392 -10.014 3.775 1.00 2.10 C ATOM 53 CH2 TRP A 4 -7.303 -10.439 2.799 1.00 45.25 C ATOM 0 H TRP A 4 -2.902 -7.271 -0.104 1.00 43.55 H new ATOM 0 HA TRP A 4 -1.584 -6.218 2.331 1.00 12.23 H new ATOM 0 HB2 TRP A 4 -3.782 -6.587 3.419 1.00 41.43 H new ATOM 0 HB3 TRP A 4 -3.872 -5.413 2.121 1.00 41.43 H new ATOM 0 HD1 TRP A 4 -4.968 -6.372 -0.281 1.00 43.42 H new ATOM 0 HE1 TRP A 4 -6.844 -8.110 -0.664 1.00 23.44 H new ATOM 0 HE3 TRP A 4 -4.815 -8.655 4.288 1.00 14.24 H new ATOM 0 HZ2 TRP A 4 -8.061 -10.167 0.819 1.00 73.22 H new ATOM 0 HZ3 TRP A 4 -6.375 -10.508 4.735 1.00 2.10 H new ATOM 0 HH2 TRP A 4 -7.974 -11.255 3.021 1.00 45.25 H new ATOM 64 N LYS A 5 -2.173 -9.248 1.379 1.00 1.13 N ATOM 65 CA LYS A 5 -1.919 -10.655 1.667 1.00 54.34 C ATOM 66 C LYS A 5 -0.859 -11.219 0.727 1.00 23.40 C ATOM 67 O LYS A 5 -0.122 -12.138 1.087 1.00 43.13 O ATOM 68 CB LYS A 5 -3.212 -11.464 1.539 1.00 51.44 C ATOM 69 CG LYS A 5 -3.623 -11.730 0.101 1.00 51.02 C ATOM 70 CD LYS A 5 -4.174 -10.479 -0.563 1.00 3.24 C ATOM 71 CE LYS A 5 -5.494 -10.756 -1.266 1.00 45.22 C ATOM 72 NZ LYS A 5 -5.415 -11.961 -2.138 1.00 13.33 N1+ ATOM 0 H LYS A 5 -2.469 -9.061 0.421 1.00 1.13 H new ATOM 0 HA LYS A 5 -1.550 -10.731 2.690 1.00 54.34 H new ATOM 0 HB2 LYS A 5 -3.087 -12.416 2.055 1.00 51.44 H new ATOM 0 HB3 LYS A 5 -4.016 -10.930 2.045 1.00 51.44 H new ATOM 0 HG2 LYS A 5 -2.764 -12.093 -0.462 1.00 51.02 H new ATOM 0 HG3 LYS A 5 -4.376 -12.517 0.077 1.00 51.02 H new ATOM 0 HD2 LYS A 5 -4.316 -9.701 0.187 1.00 3.24 H new ATOM 0 HD3 LYS A 5 -3.450 -10.099 -1.283 1.00 3.24 H new ATOM 0 HE2 LYS A 5 -6.279 -10.896 -0.523 1.00 45.22 H new ATOM 0 HE3 LYS A 5 -5.774 -9.891 -1.867 1.00 45.22 H new ATOM 0 HZ1 LYS A 5 -5.537 -11.679 -3.132 1.00 13.33 H new ATOM 0 HZ2 LYS A 5 -4.487 -12.416 -2.018 1.00 13.33 H new ATOM 0 HZ3 LYS A 5 -6.166 -12.631 -1.874 1.00 13.33 H new ATOM 86 N CYS A 6 -0.786 -10.664 -0.478 1.00 2.42 N ATOM 87 CA CYS A 6 0.185 -11.111 -1.469 1.00 42.41 C ATOM 88 C CYS A 6 1.591 -10.643 -1.103 1.00 30.32 C ATOM 89 O CYS A 6 1.949 -9.487 -1.321 1.00 52.32 O ATOM 90 CB CYS A 6 -0.193 -10.587 -2.856 1.00 62.01 C ATOM 91 SG CYS A 6 -1.871 -11.048 -3.393 1.00 34.31 S ATOM 0 H CYS A 6 -1.388 -9.903 -0.792 1.00 2.42 H new ATOM 0 HA CYS A 6 0.176 -12.201 -1.484 1.00 42.41 H new ATOM 0 HB2 CYS A 6 -0.108 -9.500 -2.858 1.00 62.01 H new ATOM 0 HB3 CYS A 6 0.526 -10.964 -3.583 1.00 62.01 H new ATOM 0 HG CYS A 6 -2.655 -10.015 -3.300 1.00 34.31 H new ATOM 96 N GLY A 7 2.384 -11.553 -0.544 1.00 42.41 N ATOM 97 CA GLY A 7 3.741 -11.215 -0.156 1.00 64.24 C ATOM 98 C GLY A 7 4.525 -10.576 -1.286 1.00 11.14 C ATOM 99 O GLY A 7 5.388 -9.730 -1.051 1.00 41.25 O ATOM 0 H GLY A 7 2.111 -12.517 -0.353 1.00 42.41 H new ATOM 0 HA2 GLY A 7 3.713 -10.533 0.694 1.00 64.24 H new ATOM 0 HA3 GLY A 7 4.256 -12.117 0.175 1.00 64.24 H new ATOM 103 N LYS A 8 4.226 -10.982 -2.515 1.00 12.40 N ATOM 104 CA LYS A 8 4.908 -10.444 -3.686 1.00 0.21 C ATOM 105 C LYS A 8 4.884 -8.919 -3.677 1.00 54.32 C ATOM 106 O LYS A 8 5.874 -8.272 -4.014 1.00 44.33 O ATOM 107 CB LYS A 8 4.256 -10.968 -4.967 1.00 55.43 C ATOM 108 CG LYS A 8 2.737 -10.931 -4.935 1.00 64.25 C ATOM 109 CD LYS A 8 2.145 -11.153 -6.317 1.00 42.52 C ATOM 110 CE LYS A 8 2.442 -9.984 -7.245 1.00 10.05 C ATOM 111 NZ LYS A 8 1.996 -8.687 -6.663 1.00 61.52 N1+ ATOM 0 H LYS A 8 3.515 -11.682 -2.726 1.00 12.40 H new ATOM 0 HA LYS A 8 5.947 -10.773 -3.654 1.00 0.21 H new ATOM 0 HB2 LYS A 8 4.608 -10.376 -5.812 1.00 55.43 H new ATOM 0 HB3 LYS A 8 4.583 -11.994 -5.138 1.00 55.43 H new ATOM 0 HG2 LYS A 8 2.368 -11.697 -4.253 1.00 64.25 H new ATOM 0 HG3 LYS A 8 2.404 -9.969 -4.545 1.00 64.25 H new ATOM 0 HD2 LYS A 8 2.550 -12.070 -6.744 1.00 42.52 H new ATOM 0 HD3 LYS A 8 1.067 -11.289 -6.235 1.00 42.52 H new ATOM 0 HE2 LYS A 8 3.512 -9.943 -7.446 1.00 10.05 H new ATOM 0 HE3 LYS A 8 1.944 -10.144 -8.201 1.00 10.05 H new ATOM 0 HZ1 LYS A 8 1.222 -8.297 -7.238 1.00 61.52 H new ATOM 0 HZ2 LYS A 8 1.662 -8.840 -5.690 1.00 61.52 H new ATOM 0 HZ3 LYS A 8 2.792 -8.018 -6.655 1.00 61.52 H new ATOM 125 N GLU A 9 3.746 -8.352 -3.288 1.00 52.32 N ATOM 126 CA GLU A 9 3.594 -6.902 -3.235 1.00 64.44 C ATOM 127 C GLU A 9 4.004 -6.264 -4.559 1.00 43.14 C ATOM 128 O GLU A 9 5.160 -5.888 -4.748 1.00 64.33 O ATOM 129 CB GLU A 9 4.433 -6.321 -2.095 1.00 53.11 C ATOM 130 CG GLU A 9 3.745 -6.382 -0.742 1.00 21.35 C ATOM 131 CD GLU A 9 3.982 -5.136 0.090 1.00 74.51 C ATOM 132 OE1 GLU A 9 3.579 -4.041 -0.354 1.00 0.01 O ATOM 133 OE2 GLU A 9 4.569 -5.258 1.185 1.00 3.22 O ATOM 0 H GLU A 9 2.917 -8.874 -3.005 1.00 52.32 H new ATOM 0 HA GLU A 9 2.543 -6.678 -3.054 1.00 64.44 H new ATOM 0 HB2 GLU A 9 5.378 -6.862 -2.038 1.00 53.11 H new ATOM 0 HB3 GLU A 9 4.674 -5.283 -2.325 1.00 53.11 H new ATOM 0 HG2 GLU A 9 2.674 -6.518 -0.889 1.00 21.35 H new ATOM 0 HG3 GLU A 9 4.104 -7.254 -0.195 1.00 21.35 H new ATOM 140 N GLY A 10 3.047 -6.145 -5.474 1.00 75.12 N ATOM 141 CA GLY A 10 3.327 -5.553 -6.769 1.00 51.20 C ATOM 142 C GLY A 10 2.124 -4.840 -7.353 1.00 54.41 C ATOM 143 O GLY A 10 2.238 -3.718 -7.849 1.00 33.20 O ATOM 0 H GLY A 10 2.082 -6.448 -5.341 1.00 75.12 H new ATOM 0 HA2 GLY A 10 4.152 -4.847 -6.672 1.00 51.20 H new ATOM 0 HA3 GLY A 10 3.654 -6.332 -7.458 1.00 51.20 H new ATOM 147 N HIS A 11 0.966 -5.491 -7.297 1.00 23.24 N ATOM 148 CA HIS A 11 -0.264 -4.912 -7.825 1.00 64.24 C ATOM 149 C HIS A 11 -1.101 -4.300 -6.706 1.00 60.24 C ATOM 150 O HIS A 11 -0.670 -4.248 -5.555 1.00 12.31 O ATOM 151 CB HIS A 11 -1.077 -5.976 -8.563 1.00 62.14 C ATOM 152 CG HIS A 11 -1.366 -7.190 -7.735 1.00 53.03 C ATOM 153 ND1 HIS A 11 -0.714 -8.392 -7.908 1.00 63.34 N ATOM 154 CD2 HIS A 11 -2.244 -7.382 -6.722 1.00 65.25 C ATOM 155 CE1 HIS A 11 -1.178 -9.272 -7.039 1.00 51.01 C ATOM 156 NE2 HIS A 11 -2.107 -8.684 -6.307 1.00 52.02 N ATOM 0 H HIS A 11 0.854 -6.420 -6.891 1.00 23.24 H new ATOM 0 HA HIS A 11 0.007 -4.122 -8.525 1.00 64.24 H new ATOM 0 HB2 HIS A 11 -2.019 -5.538 -8.892 1.00 62.14 H new ATOM 0 HB3 HIS A 11 -0.536 -6.278 -9.459 1.00 62.14 H new ATOM 0 HD1 HIS A 11 0.014 -8.574 -8.599 1.00 63.34 H new ATOM 0 HD2 HIS A 11 -2.925 -6.648 -6.316 1.00 65.25 H new ATOM 0 HE1 HIS A 11 -0.853 -10.298 -6.943 1.00 51.01 H new ATOM 164 N GLN A 12 -2.298 -3.839 -7.054 1.00 41.32 N ATOM 165 CA GLN A 12 -3.194 -3.229 -6.079 1.00 30.22 C ATOM 166 C GLN A 12 -4.193 -4.251 -5.544 1.00 44.53 C ATOM 167 O GLN A 12 -4.645 -5.132 -6.275 1.00 4.23 O ATOM 168 CB GLN A 12 -3.939 -2.050 -6.706 1.00 51.14 C ATOM 169 CG GLN A 12 -5.085 -1.530 -5.853 1.00 22.51 C ATOM 170 CD GLN A 12 -5.327 -0.046 -6.042 1.00 2.12 C ATOM 171 OE1 GLN A 12 -5.575 0.418 -7.155 1.00 62.33 O ATOM 172 NE2 GLN A 12 -5.256 0.709 -4.952 1.00 11.12 N ATOM 0 H GLN A 12 -2.669 -3.876 -8.003 1.00 41.32 H new ATOM 0 HA GLN A 12 -2.591 -2.866 -5.246 1.00 30.22 H new ATOM 0 HB2 GLN A 12 -3.233 -1.239 -6.885 1.00 51.14 H new ATOM 0 HB3 GLN A 12 -4.329 -2.353 -7.678 1.00 51.14 H new ATOM 0 HG2 GLN A 12 -5.995 -2.077 -6.101 1.00 22.51 H new ATOM 0 HG3 GLN A 12 -4.870 -1.728 -4.803 1.00 22.51 H new ATOM 0 HE21 GLN A 12 -5.048 0.283 -4.049 1.00 11.12 H new ATOM 0 HE22 GLN A 12 -5.410 1.715 -5.018 1.00 11.12 H new ATOM 181 N MET A 13 -4.532 -4.126 -4.265 1.00 51.44 N ATOM 182 CA MET A 13 -5.478 -5.038 -3.634 1.00 13.13 C ATOM 183 C MET A 13 -6.837 -4.976 -4.324 1.00 51.30 C ATOM 184 O MET A 13 -7.495 -5.999 -4.517 1.00 45.30 O ATOM 185 CB MET A 13 -5.631 -4.701 -2.149 1.00 54.44 C ATOM 186 CG MET A 13 -6.150 -3.294 -1.896 1.00 71.51 C ATOM 187 SD MET A 13 -5.999 -2.799 -0.169 1.00 43.21 S ATOM 188 CE MET A 13 -4.226 -2.585 -0.033 1.00 3.54 C ATOM 0 H MET A 13 -4.166 -3.403 -3.646 1.00 51.44 H new ATOM 0 HA MET A 13 -5.087 -6.051 -3.731 1.00 13.13 H new ATOM 0 HB2 MET A 13 -6.311 -5.418 -1.690 1.00 54.44 H new ATOM 0 HB3 MET A 13 -4.665 -4.817 -1.657 1.00 54.44 H new ATOM 0 HG2 MET A 13 -5.600 -2.590 -2.521 1.00 71.51 H new ATOM 0 HG3 MET A 13 -7.196 -3.237 -2.196 1.00 71.51 H new ATOM 0 HE1 MET A 13 -3.999 -1.971 0.839 1.00 3.54 H new ATOM 0 HE2 MET A 13 -3.749 -3.559 0.075 1.00 3.54 H new ATOM 0 HE3 MET A 13 -3.849 -2.094 -0.930 1.00 3.54 H new ATOM 198 N LYS A 14 -7.253 -3.769 -4.694 1.00 31.20 N ATOM 199 CA LYS A 14 -8.533 -3.573 -5.364 1.00 12.22 C ATOM 200 C LYS A 14 -8.590 -4.358 -6.670 1.00 43.14 C ATOM 201 O LYS A 14 -9.645 -4.857 -7.060 1.00 74.14 O ATOM 202 CB LYS A 14 -8.765 -2.085 -5.640 1.00 22.52 C ATOM 203 CG LYS A 14 -10.192 -1.756 -6.042 1.00 32.55 C ATOM 204 CD LYS A 14 -10.423 -1.993 -7.525 1.00 24.03 C ATOM 205 CE LYS A 14 -11.360 -0.952 -8.116 1.00 51.52 C ATOM 206 NZ LYS A 14 -11.973 -1.417 -9.391 1.00 62.02 N1+ ATOM 0 H LYS A 14 -6.722 -2.912 -4.541 1.00 31.20 H new ATOM 0 HA LYS A 14 -9.319 -3.941 -4.705 1.00 12.22 H new ATOM 0 HB2 LYS A 14 -8.507 -1.514 -4.748 1.00 22.52 H new ATOM 0 HB3 LYS A 14 -8.090 -1.761 -6.432 1.00 22.52 H new ATOM 0 HG2 LYS A 14 -10.884 -2.367 -5.463 1.00 32.55 H new ATOM 0 HG3 LYS A 14 -10.408 -0.715 -5.801 1.00 32.55 H new ATOM 0 HD2 LYS A 14 -9.469 -1.966 -8.052 1.00 24.03 H new ATOM 0 HD3 LYS A 14 -10.842 -2.988 -7.675 1.00 24.03 H new ATOM 0 HE2 LYS A 14 -12.147 -0.722 -7.398 1.00 51.52 H new ATOM 0 HE3 LYS A 14 -10.810 -0.028 -8.293 1.00 51.52 H new ATOM 0 HZ1 LYS A 14 -12.605 -0.679 -9.762 1.00 62.02 H new ATOM 0 HZ2 LYS A 14 -11.224 -1.612 -10.085 1.00 62.02 H new ATOM 0 HZ3 LYS A 14 -12.519 -2.285 -9.217 1.00 62.02 H new ATOM 220 N ASP A 15 -7.448 -4.464 -7.341 1.00 70.21 N ATOM 221 CA ASP A 15 -7.367 -5.191 -8.603 1.00 33.23 C ATOM 222 C ASP A 15 -6.832 -6.603 -8.383 1.00 54.12 C ATOM 223 O ASP A 15 -6.687 -7.377 -9.329 1.00 71.44 O ATOM 224 CB ASP A 15 -6.473 -4.442 -9.591 1.00 41.45 C ATOM 225 CG ASP A 15 -7.052 -3.099 -9.993 1.00 23.12 C ATOM 226 OD1 ASP A 15 -7.110 -2.196 -9.132 1.00 25.13 O ATOM 227 OD2 ASP A 15 -7.446 -2.951 -11.168 1.00 71.02 O ATOM 0 H ASP A 15 -6.566 -4.056 -7.032 1.00 70.21 H new ATOM 0 HA ASP A 15 -8.372 -5.263 -9.018 1.00 33.23 H new ATOM 0 HB2 ASP A 15 -5.490 -4.292 -9.145 1.00 41.45 H new ATOM 0 HB3 ASP A 15 -6.329 -5.054 -10.482 1.00 41.45 H new ATOM 232 N CYS A 16 -6.540 -6.931 -7.129 1.00 41.12 N ATOM 233 CA CYS A 16 -6.020 -8.248 -6.784 1.00 65.33 C ATOM 234 C CYS A 16 -6.986 -9.346 -7.219 1.00 14.00 C ATOM 235 O CYS A 16 -8.205 -9.171 -7.173 1.00 4.25 O ATOM 236 CB CYS A 16 -5.768 -8.342 -5.278 1.00 70.11 C ATOM 237 SG CYS A 16 -5.115 -9.953 -4.732 1.00 41.32 S ATOM 0 H CYS A 16 -6.655 -6.302 -6.334 1.00 41.12 H new ATOM 0 HA CYS A 16 -5.077 -8.388 -7.313 1.00 65.33 H new ATOM 0 HB2 CYS A 16 -5.066 -7.560 -4.989 1.00 70.11 H new ATOM 0 HB3 CYS A 16 -6.701 -8.143 -4.751 1.00 70.11 H new ATOM 0 HG CYS A 16 -3.826 -9.977 -4.897 1.00 41.32 H new ATOM 242 N THR A 17 -6.435 -10.479 -7.642 1.00 30.43 N ATOM 243 CA THR A 17 -7.247 -11.605 -8.086 1.00 20.45 C ATOM 244 C THR A 17 -7.574 -12.538 -6.925 1.00 71.53 C ATOM 245 O THR A 17 -7.438 -13.756 -7.040 1.00 33.14 O ATOM 246 CB THR A 17 -6.537 -12.409 -9.191 1.00 43.12 C ATOM 247 OG1 THR A 17 -5.470 -13.180 -8.628 1.00 3.01 O ATOM 248 CG2 THR A 17 -5.987 -11.483 -10.266 1.00 15.55 C ATOM 0 H THR A 17 -5.429 -10.641 -7.686 1.00 30.43 H new ATOM 0 HA THR A 17 -8.171 -11.189 -8.487 1.00 20.45 H new ATOM 0 HB THR A 17 -7.266 -13.078 -9.648 1.00 43.12 H new ATOM 0 HG1 THR A 17 -5.841 -13.874 -8.043 1.00 3.01 H new ATOM 0 HG21 THR A 17 -5.490 -12.074 -11.036 1.00 15.55 H new ATOM 0 HG22 THR A 17 -6.805 -10.919 -10.714 1.00 15.55 H new ATOM 0 HG23 THR A 17 -5.271 -10.792 -9.820 1.00 15.55 H new