USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 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 14 ASN : amide:sc= 1.83 K(o=2.8,f=0.19) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.949 K(o=2.8,f=0.19) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.439 K(o=-0.44,f=-3.6!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.11 K(o=-1.1,f=-9.2!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -38:sc= 0.504 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -4.858 1.458 0.682 1.00 0.00 N ATOM 55 CA CYS A 4 -4.016 1.461 -0.496 1.00 0.00 C ATOM 56 C CYS A 4 -3.070 0.239 -0.529 1.00 0.00 C ATOM 57 O CYS A 4 -2.723 -0.204 -1.617 1.00 0.00 O ATOM 58 CB CYS A 4 -3.305 2.819 -0.555 1.00 0.00 C ATOM 59 SG CYS A 4 -1.873 2.903 0.514 1.00 0.00 S ATOM 0 HA CYS A 4 -4.610 1.350 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.998 3.018 -1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.008 3.604 -0.275 1.00 0.00 H new ATOM 64 N CYS A 5 -2.703 -0.370 0.612 1.00 0.00 N ATOM 65 CA CYS A 5 -1.957 -1.647 0.628 1.00 0.00 C ATOM 66 C CYS A 5 -2.649 -2.724 -0.214 1.00 0.00 C ATOM 67 O CYS A 5 -2.005 -3.613 -0.763 1.00 0.00 O ATOM 68 CB CYS A 5 -1.742 -2.137 2.061 1.00 0.00 C ATOM 69 SG CYS A 5 -1.430 -3.876 2.479 1.00 0.00 S ATOM 0 H CYS A 5 -2.910 0.001 1.539 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.983 -1.456 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.901 -1.568 2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.625 -1.838 2.625 1.00 0.00 H new ATOM 74 N TYR A 6 -3.968 -2.628 -0.362 1.00 0.00 N ATOM 75 CA TYR A 6 -4.745 -3.591 -1.129 1.00 0.00 C ATOM 76 C TYR A 6 -4.827 -3.181 -2.605 1.00 0.00 C ATOM 77 O TYR A 6 -5.624 -3.729 -3.368 1.00 0.00 O ATOM 78 CB TYR A 6 -6.131 -3.675 -0.483 1.00 0.00 C ATOM 79 CG TYR A 6 -6.116 -3.906 1.024 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.162 -4.764 1.614 1.00 0.00 C ATOM 81 CD2 TYR A 6 -7.002 -3.189 1.852 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.174 -4.982 3.002 1.00 0.00 C ATOM 83 CE2 TYR A 6 -7.026 -3.433 3.237 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.207 -4.438 3.775 1.00 0.00 C ATOM 85 OH TYR A 6 -6.405 -4.880 5.049 1.00 0.00 O ATOM 0 H TYR A 6 -4.526 -1.879 0.048 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.269 -4.571 -1.114 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.671 -2.751 -0.690 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.689 -4.483 -0.956 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.422 -5.253 0.998 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.664 -2.451 1.423 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.393 -5.564 3.469 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.669 -2.852 3.881 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.160 -4.400 5.448 1.00 0.00 H new ATOM 95 N HIS A 7 -4.038 -2.185 -3.015 1.00 0.00 N ATOM 96 CA HIS A 7 -3.977 -1.626 -4.354 1.00 0.00 C ATOM 97 C HIS A 7 -2.494 -1.397 -4.685 1.00 0.00 C ATOM 98 O HIS A 7 -1.994 -0.311 -4.404 1.00 0.00 O ATOM 99 CB HIS A 7 -4.757 -0.303 -4.374 1.00 0.00 C ATOM 100 CG HIS A 7 -6.203 -0.408 -3.932 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.962 -1.562 -4.067 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.980 0.515 -3.279 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.167 -1.298 -3.539 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.223 -0.047 -3.055 1.00 0.00 N ATOM 0 H HIS A 7 -3.388 -1.725 -2.378 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.420 -2.293 -5.094 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.246 0.413 -3.730 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.730 0.103 -5.385 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.662 -2.442 -4.487 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.673 1.509 -2.990 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.986 -2.001 -3.507 1.00 0.00 H new ATOM 113 N PRO A 8 -1.803 -2.389 -5.276 1.00 0.00 N ATOM 114 CA PRO A 8 -0.354 -2.454 -5.466 1.00 0.00 C ATOM 115 C PRO A 8 0.371 -1.121 -5.660 1.00 0.00 C ATOM 116 O PRO A 8 1.392 -0.850 -5.027 1.00 0.00 O ATOM 117 CB PRO A 8 -0.159 -3.402 -6.644 1.00 0.00 C ATOM 118 CG PRO A 8 -1.265 -4.428 -6.401 1.00 0.00 C ATOM 119 CD PRO A 8 -2.410 -3.587 -5.838 1.00 0.00 C ATOM 0 HA PRO A 8 0.111 -2.806 -4.545 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.275 -2.894 -7.602 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.831 -3.859 -6.643 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.553 -4.934 -7.322 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.950 -5.200 -5.699 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.124 -3.330 -6.620 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.958 -4.139 -5.075 1.00 0.00 H new ATOM 127 N THR A 9 -0.159 -0.279 -6.545 1.00 0.00 N ATOM 128 CA THR A 9 0.434 1.011 -6.854 1.00 0.00 C ATOM 129 C THR A 9 0.720 1.846 -5.599 1.00 0.00 C ATOM 130 O THR A 9 1.683 2.609 -5.599 1.00 0.00 O ATOM 131 CB THR A 9 -0.430 1.771 -7.872 1.00 0.00 C ATOM 132 OG1 THR A 9 0.272 2.887 -8.381 1.00 0.00 O ATOM 133 CG2 THR A 9 -1.761 2.237 -7.277 1.00 0.00 C ATOM 0 H THR A 9 -1.013 -0.477 -7.066 1.00 0.00 H new ATOM 0 HA THR A 9 1.406 0.824 -7.310 1.00 0.00 H new ATOM 0 HB THR A 9 -0.651 1.072 -8.678 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.291 3.360 -9.029 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.333 2.768 -8.037 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.329 1.372 -6.934 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.570 2.903 -6.435 1.00 0.00 H new ATOM 141 N CYS A 10 -0.090 1.734 -4.538 1.00 0.00 N ATOM 142 CA CYS A 10 0.177 2.466 -3.308 1.00 0.00 C ATOM 143 C CYS A 10 1.540 2.106 -2.760 1.00 0.00 C ATOM 144 O CYS A 10 2.367 2.937 -2.416 1.00 0.00 O ATOM 145 CB CYS A 10 -0.786 2.136 -2.192 1.00 0.00 C ATOM 146 SG CYS A 10 -0.574 3.437 -0.920 1.00 0.00 S ATOM 0 H CYS A 10 -0.925 1.149 -4.513 1.00 0.00 H new ATOM 0 HA CYS A 10 0.089 3.516 -3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.812 2.116 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.576 1.150 -1.777 1.00 0.00 H new ATOM 151 N ASN A 11 1.603 0.821 -2.464 1.00 0.00 N ATOM 152 CA ASN A 11 2.424 0.200 -1.478 1.00 0.00 C ATOM 153 C ASN A 11 3.730 -0.287 -2.057 1.00 0.00 C ATOM 154 O ASN A 11 4.773 -0.190 -1.417 1.00 0.00 O ATOM 155 CB ASN A 11 1.545 -0.785 -0.719 1.00 0.00 C ATOM 156 CG ASN A 11 0.793 -1.811 -1.540 1.00 0.00 C ATOM 157 OD1 ASN A 11 0.251 -1.523 -2.597 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.594 -2.954 -0.923 1.00 0.00 N ATOM 0 H ASN A 11 1.026 0.140 -2.958 1.00 0.00 H new ATOM 0 HA ASN A 11 2.799 0.895 -0.727 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.172 -1.317 -0.004 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.818 -0.214 -0.142 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.037 -3.648 -1.325 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.070 -3.148 -0.042 1.00 0.00 H new ATOM 165 N MET A 12 3.695 -0.626 -3.337 1.00 0.00 N ATOM 166 CA MET A 12 4.897 -0.586 -4.154 1.00 0.00 C ATOM 167 C MET A 12 5.530 0.804 -4.083 1.00 0.00 C ATOM 168 O MET A 12 6.738 0.935 -3.909 1.00 0.00 O ATOM 169 CB MET A 12 4.571 -1.004 -5.589 1.00 0.00 C ATOM 170 CG MET A 12 4.083 -2.453 -5.573 1.00 0.00 C ATOM 171 SD MET A 12 3.799 -3.169 -7.211 1.00 0.00 S ATOM 172 CE MET A 12 3.612 -4.909 -6.743 1.00 0.00 C ATOM 0 H MET A 12 2.854 -0.929 -3.829 1.00 0.00 H new ATOM 0 HA MET A 12 5.628 -1.297 -3.769 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.806 -0.351 -6.009 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.454 -0.909 -6.221 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.816 -3.064 -5.046 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.156 -2.504 -5.002 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.429 -5.508 -7.635 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.523 -5.254 -6.255 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.771 -5.013 -6.057 1.00 0.00 H new ATOM 182 N SER A 13 4.696 1.844 -4.145 1.00 0.00 N ATOM 183 CA SER A 13 5.136 3.223 -3.982 1.00 0.00 C ATOM 184 C SER A 13 5.367 3.605 -2.511 1.00 0.00 C ATOM 185 O SER A 13 5.754 4.745 -2.259 1.00 0.00 O ATOM 186 CB SER A 13 4.124 4.188 -4.628 1.00 0.00 C ATOM 187 OG SER A 13 4.721 5.463 -4.767 1.00 0.00 O ATOM 0 H SER A 13 3.694 1.749 -4.310 1.00 0.00 H new ATOM 0 HA SER A 13 6.098 3.308 -4.488 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.814 3.810 -5.602 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.227 4.258 -4.013 1.00 0.00 H new ATOM 0 HG SER A 13 5.280 5.650 -3.984 1.00 0.00 H new ATOM 193 N ASN A 14 5.076 2.720 -1.545 1.00 0.00 N ATOM 194 CA ASN A 14 5.203 2.979 -0.123 1.00 0.00 C ATOM 195 C ASN A 14 5.468 1.685 0.645 1.00 0.00 C ATOM 196 O ASN A 14 4.628 1.231 1.424 1.00 0.00 O ATOM 197 CB ASN A 14 3.950 3.659 0.446 1.00 0.00 C ATOM 198 CG ASN A 14 3.773 5.100 -0.006 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.275 6.010 0.647 1.00 0.00 O ATOM 200 ND2 ASN A 14 3.042 5.314 -1.094 1.00 0.00 N ATOM 0 H ASN A 14 4.737 1.780 -1.749 1.00 0.00 H new ATOM 0 HA ASN A 14 6.050 3.654 0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.071 3.085 0.151 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.997 3.633 1.535 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.878 6.267 -1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.645 4.525 -1.605 1.00 0.00 H new ATOM 207 N PRO A 15 6.657 1.107 0.479 1.00 0.00 N ATOM 208 CA PRO A 15 7.107 -0.055 1.218 1.00 0.00 C ATOM 209 C PRO A 15 6.814 0.057 2.717 1.00 0.00 C ATOM 210 O PRO A 15 6.422 -0.920 3.353 1.00 0.00 O ATOM 211 CB PRO A 15 8.604 -0.151 0.916 1.00 0.00 C ATOM 212 CG PRO A 15 8.731 0.485 -0.471 1.00 0.00 C ATOM 213 CD PRO A 15 7.664 1.575 -0.442 1.00 0.00 C ATOM 0 HA PRO A 15 6.577 -0.959 0.916 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.198 0.383 1.658 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.948 -1.185 0.916 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.726 0.897 -0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.549 -0.238 -1.266 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.084 2.526 -0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.243 1.738 -1.434 1.00 0.00 H new ATOM 221 N GLN A 16 6.960 1.276 3.248 1.00 0.00 N ATOM 222 CA GLN A 16 6.713 1.645 4.632 1.00 0.00 C ATOM 223 C GLN A 16 5.432 1.068 5.240 1.00 0.00 C ATOM 224 O GLN A 16 5.413 0.769 6.432 1.00 0.00 O ATOM 225 CB GLN A 16 6.778 3.172 4.784 1.00 0.00 C ATOM 226 CG GLN A 16 5.797 3.940 3.882 1.00 0.00 C ATOM 227 CD GLN A 16 5.815 5.442 4.172 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.234 5.869 5.242 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.369 6.273 3.234 1.00 0.00 N ATOM 0 H GLN A 16 7.271 2.069 2.687 1.00 0.00 H new ATOM 0 HA GLN A 16 7.510 1.181 5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.576 3.431 5.823 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.792 3.505 4.564 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.054 3.769 2.837 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.789 3.553 4.030 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.023 5.904 2.348 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.373 7.279 3.400 1.00 0.00 H new ATOM 238 N ILE A 17 4.371 0.898 4.447 1.00 0.00 N ATOM 239 CA ILE A 17 3.127 0.327 4.962 1.00 0.00 C ATOM 240 C ILE A 17 3.130 -1.185 4.850 1.00 0.00 C ATOM 241 O ILE A 17 2.781 -1.927 5.774 1.00 0.00 O ATOM 242 CB ILE A 17 1.863 0.899 4.283 1.00 0.00 C ATOM 243 CG1 ILE A 17 2.047 1.290 2.815 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.276 2.064 5.084 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.743 1.673 2.128 1.00 0.00 C ATOM 0 H ILE A 17 4.349 1.145 3.458 1.00 0.00 H new ATOM 0 HA ILE A 17 3.085 0.614 6.013 1.00 0.00 H new ATOM 0 HB ILE A 17 1.153 0.072 4.278 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.742 2.127 2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.502 0.458 2.278 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.388 2.443 4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.006 1.720 6.082 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.016 2.861 5.163 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.943 1.939 1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.054 0.829 2.160 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.298 2.525 2.642 1.00 0.00 H new ATOM 257 N CYS A 18 3.291 -1.561 3.603 1.00 0.00 N ATOM 258 CA CYS A 18 2.898 -2.832 3.042 1.00 0.00 C ATOM 259 C CYS A 18 3.777 -3.165 1.835 1.00 0.00 C ATOM 260 O CYS A 18 3.279 -3.603 0.803 1.00 0.00 O ATOM 261 CB CYS A 18 1.398 -2.716 2.751 1.00 0.00 C ATOM 262 SG CYS A 18 0.553 -4.201 2.126 1.00 0.00 S ATOM 0 H CYS A 18 3.726 -0.950 2.911 1.00 0.00 H new ATOM 0 HA CYS A 18 3.049 -3.675 3.716 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.899 -2.405 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.256 -1.916 2.024 1.00 0.00 H new