USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 5 ASN : amide:sc= -1.88 K(o=-4.1,f=-1.8!) USER MOD Set 1.2: A 6 HIS : no HD1:sc= -2.2 K(o=-4.1,f=-0.47) USER MOD Single : A 3 CYS SG : rot -22:sc= -6.24! USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 17.234 0.253 6.193 1.00 0.00 N ATOM 14 CA ALA A 2 17.242 1.311 5.188 1.00 0.00 C ATOM 15 C ALA A 2 16.867 0.758 3.818 1.00 0.00 C ATOM 16 O ALA A 2 16.693 -0.450 3.649 1.00 0.00 O ATOM 17 CB ALA A 2 18.628 1.952 5.114 1.00 0.00 C ATOM 0 HA ALA A 2 16.507 2.061 5.478 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.625 2.740 4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.884 2.378 6.084 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.365 1.196 4.844 1.00 0.00 H new ATOM 23 N CYS A 3 16.748 1.650 2.840 1.00 0.00 N ATOM 24 CA CYS A 3 16.397 1.246 1.485 1.00 0.00 C ATOM 25 C CYS A 3 17.373 0.197 0.973 1.00 0.00 C ATOM 26 O CYS A 3 17.019 -0.653 0.155 1.00 0.00 O ATOM 27 CB CYS A 3 16.418 2.459 0.555 1.00 0.00 C ATOM 28 SG CYS A 3 14.777 2.681 -0.166 1.00 0.00 S ATOM 0 H CYS A 3 16.889 2.653 2.960 1.00 0.00 H new ATOM 0 HA CYS A 3 15.394 0.819 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.709 3.352 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.158 2.316 -0.232 1.00 0.00 H new ATOM 0 HG CYS A 3 14.122 1.559 -0.108 1.00 0.00 H new ATOM 33 N HIS A 4 18.603 0.261 1.463 1.00 0.00 N ATOM 34 CA HIS A 4 19.626 -0.689 1.054 1.00 0.00 C ATOM 35 C HIS A 4 19.200 -2.107 1.411 1.00 0.00 C ATOM 36 O HIS A 4 19.546 -3.063 0.717 1.00 0.00 O ATOM 37 CB HIS A 4 20.953 -0.358 1.741 1.00 0.00 C ATOM 38 CG HIS A 4 21.467 0.959 1.229 1.00 0.00 C ATOM 39 ND1 HIS A 4 21.969 1.108 -0.055 1.00 0.00 N ATOM 40 CD2 HIS A 4 21.562 2.198 1.814 1.00 0.00 C ATOM 41 CE1 HIS A 4 22.339 2.393 -0.199 1.00 0.00 C ATOM 42 NE2 HIS A 4 22.114 3.101 0.911 1.00 0.00 N ATOM 0 H HIS A 4 18.915 0.957 2.140 1.00 0.00 H new ATOM 0 HA HIS A 4 19.756 -0.620 -0.026 1.00 0.00 H new ATOM 0 HB2 HIS A 4 20.814 -0.311 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 4 21.682 -1.145 1.547 1.00 0.00 H new ATOM 0 HD2 HIS A 4 21.255 2.435 2.822 1.00 0.00 H new ATOM 0 HE1 HIS A 4 22.766 2.803 -1.102 1.00 0.00 H new ATOM 0 HE2 HIS A 4 22.306 4.091 1.064 1.00 0.00 H new ATOM 50 N ASN A 5 18.445 -2.238 2.498 1.00 0.00 N ATOM 51 CA ASN A 5 17.978 -3.550 2.933 1.00 0.00 C ATOM 52 C ASN A 5 16.462 -3.655 2.799 1.00 0.00 C ATOM 53 O ASN A 5 15.954 -4.294 1.877 1.00 0.00 O ATOM 54 CB ASN A 5 18.380 -3.792 4.389 1.00 0.00 C ATOM 55 CG ASN A 5 18.176 -5.259 4.748 1.00 0.00 C ATOM 56 OD1 ASN A 5 18.238 -6.127 3.877 1.00 0.00 O ATOM 57 ND2 ASN A 5 17.935 -5.591 5.987 1.00 0.00 N ATOM 0 H ASN A 5 18.146 -1.461 3.088 1.00 0.00 H new ATOM 0 HA ASN A 5 18.440 -4.305 2.297 1.00 0.00 H new ATOM 0 HB2 ASN A 5 19.423 -3.514 4.538 1.00 0.00 H new ATOM 0 HB3 ASN A 5 17.785 -3.161 5.049 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.798 -6.571 6.235 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.884 -4.871 6.707 1.00 0.00 H new ATOM 64 N HIS A 6 15.746 -3.024 3.724 1.00 0.00 N ATOM 65 CA HIS A 6 14.287 -3.053 3.700 1.00 0.00 C ATOM 66 C HIS A 6 13.718 -1.675 4.020 1.00 0.00 C ATOM 67 O HIS A 6 14.305 -0.912 4.787 1.00 0.00 O ATOM 68 CB HIS A 6 13.767 -4.072 4.715 1.00 0.00 C ATOM 69 CG HIS A 6 14.227 -5.449 4.322 1.00 0.00 C ATOM 70 ND1 HIS A 6 13.663 -6.141 3.262 1.00 0.00 N ATOM 71 CD2 HIS A 6 15.195 -6.276 4.836 1.00 0.00 C ATOM 72 CE1 HIS A 6 14.290 -7.329 3.172 1.00 0.00 C ATOM 73 NE2 HIS A 6 15.233 -7.462 4.109 1.00 0.00 N ATOM 0 H HIS A 6 16.148 -2.490 4.494 1.00 0.00 H new ATOM 0 HA HIS A 6 13.965 -3.342 2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 6 14.131 -3.826 5.713 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.678 -4.038 4.756 1.00 0.00 H new ATOM 0 HD2 HIS A 6 15.831 -6.042 5.677 1.00 0.00 H new ATOM 0 HE1 HIS A 6 14.059 -8.082 2.433 1.00 0.00 H new ATOM 0 HE2 HIS A 6 15.849 -8.261 4.259 1.00 0.00 H new ATOM 81 N ALA A 7 12.572 -1.363 3.424 1.00 0.00 N ATOM 82 CA ALA A 7 11.931 -0.072 3.651 1.00 0.00 C ATOM 83 C ALA A 7 11.970 0.296 5.133 1.00 0.00 C ATOM 84 O ALA A 7 12.411 -0.493 5.968 1.00 0.00 O ATOM 85 CB ALA A 7 10.479 -0.119 3.172 1.00 0.00 C ATOM 0 H ALA A 7 12.071 -1.980 2.785 1.00 0.00 H new ATOM 0 HA ALA A 7 12.475 0.686 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.007 0.848 3.345 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.455 -0.349 2.107 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.939 -0.889 3.722 1.00 0.00 H new ATOM 91 N PRO A 8 11.509 1.473 5.466 1.00 0.00 N ATOM 92 CA PRO A 8 10.970 2.442 4.473 1.00 0.00 C ATOM 93 C PRO A 8 12.015 2.835 3.437 1.00 0.00 C ATOM 94 O PRO A 8 13.189 3.015 3.760 1.00 0.00 O ATOM 95 CB PRO A 8 10.561 3.660 5.309 1.00 0.00 C ATOM 96 CG PRO A 8 10.486 3.180 6.720 1.00 0.00 C ATOM 97 CD PRO A 8 11.445 1.998 6.831 1.00 0.00 C ATOM 0 HA PRO A 8 10.141 2.016 3.908 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.289 4.465 5.208 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.600 4.056 4.979 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.766 3.972 7.414 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.469 2.879 6.973 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.427 2.311 7.186 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.077 1.248 7.531 1.00 0.00 H new ATOM 114 N MET A 10 13.392 5.373 0.169 1.00 0.00 N ATOM 115 CA MET A 10 13.428 6.796 -0.149 1.00 0.00 C ATOM 116 C MET A 10 12.859 7.044 -1.543 1.00 0.00 C ATOM 117 O MET A 10 11.865 7.752 -1.702 1.00 0.00 O ATOM 118 CB MET A 10 14.868 7.309 -0.086 1.00 0.00 C ATOM 119 CG MET A 10 15.058 8.143 1.183 1.00 0.00 C ATOM 120 SD MET A 10 15.846 9.715 0.758 1.00 0.00 S ATOM 121 CE MET A 10 17.559 9.136 0.826 1.00 0.00 C ATOM 0 HA MET A 10 12.821 7.330 0.582 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.564 6.471 -0.090 1.00 0.00 H new ATOM 0 HB3 MET A 10 15.089 7.912 -0.967 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.095 8.324 1.660 1.00 0.00 H new ATOM 0 HG3 MET A 10 15.672 7.598 1.901 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.232 9.961 0.591 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.778 8.763 1.827 1.00 0.00 H new ATOM 0 HE3 MET A 10 17.701 8.335 0.101 1.00 0.00 H new ATOM 131 N PRO A 11 13.471 6.473 -2.545 1.00 0.00 N ATOM 132 CA PRO A 11 13.024 6.625 -3.957 1.00 0.00 C ATOM 133 C PRO A 11 11.802 5.765 -4.265 1.00 0.00 C ATOM 134 O PRO A 11 11.723 4.606 -3.846 1.00 0.00 O ATOM 135 CB PRO A 11 14.235 6.166 -4.767 1.00 0.00 C ATOM 136 CG PRO A 11 14.957 5.204 -3.885 1.00 0.00 C ATOM 137 CD PRO A 11 14.661 5.614 -2.439 1.00 0.00 C ATOM 0 HA PRO A 11 12.716 7.645 -4.185 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.928 5.691 -5.699 1.00 0.00 H new ATOM 0 HB3 PRO A 11 14.872 7.009 -5.034 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.623 4.183 -4.073 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.029 5.230 -4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.470 4.745 -1.809 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.501 6.150 -1.997 1.00 0.00 H new ATOM 145 N PRO A 12 10.856 6.307 -4.984 1.00 0.00 N ATOM 146 CA PRO A 12 9.614 5.575 -5.354 1.00 0.00 C ATOM 147 C PRO A 12 9.929 4.175 -5.860 1.00 0.00 C ATOM 148 O PRO A 12 10.108 3.958 -7.059 1.00 0.00 O ATOM 149 CB PRO A 12 8.992 6.434 -6.455 1.00 0.00 C ATOM 150 CG PRO A 12 9.528 7.814 -6.244 1.00 0.00 C ATOM 151 CD PRO A 12 10.873 7.674 -5.525 1.00 0.00 C ATOM 0 HA PRO A 12 8.944 5.434 -4.506 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.258 6.057 -7.443 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.904 6.423 -6.392 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.653 8.328 -7.197 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.835 8.409 -5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.708 7.820 -6.211 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.979 8.414 -4.732 1.00 0.00 H new ATOM 168 N TYR A 14 12.574 1.963 -4.398 1.00 0.00 N ATOM 169 CA TYR A 14 14.026 1.864 -4.444 1.00 0.00 C ATOM 170 C TYR A 14 14.444 0.473 -4.894 1.00 0.00 C ATOM 171 O TYR A 14 15.286 0.312 -5.777 1.00 0.00 O ATOM 172 CB TYR A 14 14.599 2.115 -3.049 1.00 0.00 C ATOM 173 CG TYR A 14 16.103 2.032 -3.106 1.00 0.00 C ATOM 174 CD1 TYR A 14 16.811 2.816 -4.023 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.791 1.181 -2.235 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.204 2.749 -4.072 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.187 1.112 -2.284 1.00 0.00 C ATOM 178 CZ TYR A 14 18.896 1.896 -3.202 1.00 0.00 C ATOM 179 OH TYR A 14 20.273 1.829 -3.251 1.00 0.00 O ATOM 0 HA TYR A 14 14.403 2.606 -5.148 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.291 3.096 -2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.209 1.379 -2.345 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.279 3.474 -4.694 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.245 0.578 -1.525 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.749 3.355 -4.781 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.719 0.453 -1.613 1.00 0.00 H new ATOM 0 HH TYR A 14 20.594 1.190 -2.580 1.00 0.00 H new ATOM 189 N TRP A 15 13.844 -0.525 -4.267 1.00 0.00 N ATOM 190 CA TRP A 15 14.142 -1.916 -4.577 1.00 0.00 C ATOM 191 C TRP A 15 13.293 -2.385 -5.754 1.00 0.00 C ATOM 192 O TRP A 15 13.299 -3.564 -6.107 1.00 0.00 O ATOM 193 CB TRP A 15 13.852 -2.787 -3.350 1.00 0.00 C ATOM 194 CG TRP A 15 13.892 -1.940 -2.117 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.962 -1.794 -1.303 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.837 -1.104 -1.561 1.00 0.00 C ATOM 197 NE1 TRP A 15 14.625 -0.934 -0.273 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.326 -0.480 -0.390 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.514 -0.833 -1.953 1.00 0.00 C ATOM 200 CZ2 TRP A 15 12.531 0.381 0.365 1.00 0.00 C ATOM 201 CZ3 TRP A 15 10.713 0.037 -1.196 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.220 0.642 -0.039 1.00 0.00 C ATOM 0 H TRP A 15 13.144 -0.398 -3.536 1.00 0.00 H new ATOM 0 HA TRP A 15 15.195 -2.004 -4.845 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.874 -3.259 -3.448 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.587 -3.589 -3.278 1.00 0.00 H new ATOM 0 HD1 TRP A 15 15.922 -2.271 -1.435 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.259 -0.668 0.481 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.112 -1.297 -2.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 12.927 0.843 1.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 9.699 0.241 -1.508 1.00 0.00 H new ATOM 0 HH2 TRP A 15 10.598 1.309 0.540 1.00 0.00 H new ATOM 213 N GLU A 16 12.554 -1.451 -6.347 1.00 0.00 N ATOM 214 CA GLU A 16 11.690 -1.771 -7.477 1.00 0.00 C ATOM 215 C GLU A 16 10.937 -3.070 -7.218 1.00 0.00 C ATOM 216 O GLU A 16 10.430 -3.703 -8.143 1.00 0.00 O ATOM 217 CB GLU A 16 12.513 -1.897 -8.762 1.00 0.00 C ATOM 218 CG GLU A 16 13.423 -3.124 -8.676 1.00 0.00 C ATOM 219 CD GLU A 16 14.189 -3.296 -9.983 1.00 0.00 C ATOM 220 OE1 GLU A 16 14.590 -2.293 -10.548 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.362 -4.430 -10.400 1.00 0.00 O1- ATOM 0 H GLU A 16 12.537 -0.471 -6.065 1.00 0.00 H new ATOM 0 HA GLU A 16 10.970 -0.961 -7.597 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.850 -1.984 -9.623 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.112 -0.998 -8.911 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.122 -3.012 -7.847 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.828 -4.015 -8.473 1.00 0.00 H new ATOM 228 N GLY A 17 10.866 -3.455 -5.949 1.00 0.00 N ATOM 229 CA GLY A 17 10.170 -4.678 -5.567 1.00 0.00 C ATOM 230 C GLY A 17 8.948 -4.362 -4.717 1.00 0.00 C ATOM 231 O GLY A 17 7.841 -4.820 -5.003 1.00 0.00 O ATOM 0 H GLY A 17 11.279 -2.941 -5.171 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.866 -5.223 -6.461 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.846 -5.328 -5.012 1.00 0.00 H new ATOM 235 N GLU A 18 9.157 -3.576 -3.667 1.00 0.00 N ATOM 236 CA GLU A 18 8.072 -3.198 -2.771 1.00 0.00 C ATOM 237 C GLU A 18 7.057 -2.320 -3.496 1.00 0.00 C ATOM 238 O GLU A 18 5.851 -2.443 -3.285 1.00 0.00 O ATOM 239 CB GLU A 18 8.635 -2.442 -1.568 1.00 0.00 C ATOM 240 CG GLU A 18 9.519 -3.382 -0.745 1.00 0.00 C ATOM 241 CD GLU A 18 8.678 -4.514 -0.167 1.00 0.00 C ATOM 242 OE1 GLU A 18 8.576 -5.541 -0.817 1.00 0.00 O ATOM 243 OE2 GLU A 18 8.147 -4.337 0.918 1.00 0.00 O1- ATOM 0 H GLU A 18 10.067 -3.189 -3.416 1.00 0.00 H new ATOM 0 HA GLU A 18 7.571 -4.105 -2.432 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.214 -1.582 -1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.821 -2.058 -0.952 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.312 -3.790 -1.371 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.002 -2.829 0.060 1.00 0.00 H new ATOM 250 N CYS A 19 7.555 -1.430 -4.347 1.00 0.00 N ATOM 251 CA CYS A 19 6.685 -0.531 -5.095 1.00 0.00 C ATOM 252 C CYS A 19 6.331 -1.129 -6.453 1.00 0.00 C ATOM 253 O CYS A 19 6.675 -2.278 -6.679 1.00 0.00 O ATOM 254 CB CYS A 19 7.381 0.817 -5.292 1.00 0.00 C ATOM 255 SG CYS A 19 8.145 1.328 -3.733 1.00 0.00 S ATOM 256 OXT CYS A 19 5.720 -0.431 -7.245 1.00 0.00 O ATOM 0 H CYS A 19 8.551 -1.312 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 19 5.765 -0.388 -4.528 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.138 0.738 -6.073 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.661 1.567 -5.621 1.00 0.00 H new ATOM 0 HG CYS A 19 8.740 2.472 -3.896 1.00 0.00 H new