USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=5 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= 1.75 K(o=2.6,f=0.86) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.822 K(o=2.6,f=0.86) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.462 K(o=-0.46,f=-3.6!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0932 USER MOD Single : A 11 ASN :FLIP amide:sc= -1.61 F(o=-4.2!,f=-1.6) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -4.643 1.433 0.763 1.00 0.00 N ATOM 55 CA CYS A 4 -3.861 1.477 -0.462 1.00 0.00 C ATOM 56 C CYS A 4 -2.844 0.316 -0.526 1.00 0.00 C ATOM 57 O CYS A 4 -2.469 -0.107 -1.616 1.00 0.00 O ATOM 58 CB CYS A 4 -3.230 2.873 -0.595 1.00 0.00 C ATOM 59 SG CYS A 4 -1.728 3.066 0.356 1.00 0.00 S ATOM 0 HA CYS A 4 -4.505 1.324 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.014 3.067 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.953 3.623 -0.274 1.00 0.00 H new ATOM 64 N CYS A 5 -2.420 -0.281 0.597 1.00 0.00 N ATOM 65 CA CYS A 5 -1.594 -1.501 0.549 1.00 0.00 C ATOM 66 C CYS A 5 -2.316 -2.642 -0.181 1.00 0.00 C ATOM 67 O CYS A 5 -1.677 -3.494 -0.795 1.00 0.00 O ATOM 68 CB CYS A 5 -1.076 -1.921 1.905 1.00 0.00 C ATOM 69 SG CYS A 5 -0.583 -3.644 2.169 1.00 0.00 S ATOM 0 H CYS A 5 -2.630 0.053 1.538 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.709 -1.252 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.214 -1.294 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.847 -1.685 2.638 1.00 0.00 H new ATOM 74 N TYR A 6 -3.646 -2.610 -0.217 1.00 0.00 N ATOM 75 CA TYR A 6 -4.435 -3.601 -0.937 1.00 0.00 C ATOM 76 C TYR A 6 -4.651 -3.172 -2.393 1.00 0.00 C ATOM 77 O TYR A 6 -5.473 -3.748 -3.107 1.00 0.00 O ATOM 78 CB TYR A 6 -5.769 -3.764 -0.200 1.00 0.00 C ATOM 79 CG TYR A 6 -5.643 -3.978 1.303 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.619 -4.791 1.831 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.494 -3.280 2.180 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.443 -4.894 3.222 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.323 -3.391 3.571 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.313 -4.218 4.090 1.00 0.00 C ATOM 85 OH TYR A 6 -5.177 -4.369 5.438 1.00 0.00 O ATOM 0 H TYR A 6 -4.204 -1.897 0.252 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.910 -4.556 -0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.377 -2.877 -0.377 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.305 -4.610 -0.630 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.968 -5.337 1.164 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.281 -2.657 1.783 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.638 -5.493 3.622 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.968 -2.841 4.240 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.857 -3.833 5.897 1.00 0.00 H new ATOM 95 N HIS A 7 -3.946 -2.130 -2.843 1.00 0.00 N ATOM 96 CA HIS A 7 -3.985 -1.579 -4.186 1.00 0.00 C ATOM 97 C HIS A 7 -2.528 -1.333 -4.606 1.00 0.00 C ATOM 98 O HIS A 7 -2.043 -0.215 -4.436 1.00 0.00 O ATOM 99 CB HIS A 7 -4.801 -0.279 -4.164 1.00 0.00 C ATOM 100 CG HIS A 7 -6.199 -0.426 -3.596 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.930 -1.603 -3.664 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.940 0.471 -2.868 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.086 -1.380 -3.021 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.136 -0.132 -2.528 1.00 0.00 N ATOM 0 H HIS A 7 -3.298 -1.625 -2.239 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.461 -2.252 -4.900 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.261 0.465 -3.579 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.874 0.107 -5.181 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.644 -2.471 -4.116 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.640 1.475 -2.606 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.875 -2.110 -2.914 1.00 0.00 H new ATOM 113 N PRO A 8 -1.836 -2.371 -5.116 1.00 0.00 N ATOM 114 CA PRO A 8 -0.390 -2.447 -5.305 1.00 0.00 C ATOM 115 C PRO A 8 0.303 -1.117 -5.573 1.00 0.00 C ATOM 116 O PRO A 8 1.225 -0.736 -4.854 1.00 0.00 O ATOM 117 CB PRO A 8 -0.186 -3.474 -6.412 1.00 0.00 C ATOM 118 CG PRO A 8 -1.283 -4.486 -6.079 1.00 0.00 C ATOM 119 CD PRO A 8 -2.436 -3.609 -5.589 1.00 0.00 C ATOM 0 HA PRO A 8 0.093 -2.749 -4.376 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.312 -3.041 -7.404 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.808 -3.919 -6.383 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.567 -5.073 -6.953 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.960 -5.191 -5.313 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.145 -3.415 -6.393 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.988 -4.104 -4.790 1.00 0.00 H new ATOM 127 N THR A 9 -0.183 -0.405 -6.589 1.00 0.00 N ATOM 128 CA THR A 9 0.197 0.943 -6.966 1.00 0.00 C ATOM 129 C THR A 9 0.651 1.788 -5.774 1.00 0.00 C ATOM 130 O THR A 9 1.747 2.344 -5.804 1.00 0.00 O ATOM 131 CB THR A 9 -1.019 1.567 -7.660 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.554 0.622 -8.569 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.652 2.859 -8.389 1.00 0.00 C ATOM 0 H THR A 9 -0.899 -0.786 -7.207 1.00 0.00 H new ATOM 0 HA THR A 9 1.059 0.909 -7.632 1.00 0.00 H new ATOM 0 HB THR A 9 -1.762 1.826 -6.905 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.334 1.007 -9.020 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.540 3.271 -8.868 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.257 3.581 -7.674 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.104 2.648 -9.146 1.00 0.00 H new ATOM 141 N CYS A 10 -0.173 1.864 -4.721 1.00 0.00 N ATOM 142 CA CYS A 10 0.145 2.638 -3.528 1.00 0.00 C ATOM 143 C CYS A 10 1.534 2.320 -3.012 1.00 0.00 C ATOM 144 O CYS A 10 2.316 3.190 -2.650 1.00 0.00 O ATOM 145 CB CYS A 10 -0.772 2.331 -2.380 1.00 0.00 C ATOM 146 SG CYS A 10 -0.559 3.670 -1.154 1.00 0.00 S ATOM 0 H CYS A 10 -1.075 1.390 -4.678 1.00 0.00 H new ATOM 0 HA CYS A 10 0.049 3.677 -3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.807 2.278 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.529 1.363 -1.941 1.00 0.00 H new ATOM 151 N ASN A 11 1.668 1.021 -2.768 1.00 0.00 N ATOM 152 CA ASN A 11 2.568 0.388 -1.859 1.00 0.00 C ATOM 153 C ASN A 11 3.866 -0.051 -2.492 1.00 0.00 C ATOM 154 O ASN A 11 4.911 -0.010 -1.853 1.00 0.00 O ATOM 155 CB ASN A 11 1.781 -0.656 -1.099 1.00 0.00 C ATOM 156 CG ASN A 11 1.212 -1.777 -1.938 1.00 0.00 C ATOM 157 OD1 ASN A 11 -0.102 -1.729 -2.078 1.00 0.00 O flip ATOM 158 ND2 ASN A 11 1.909 -2.696 -2.350 1.00 0.00 N flip ATOM 0 H ASN A 11 1.088 0.337 -3.255 1.00 0.00 H new ATOM 0 HA ASN A 11 2.953 1.099 -1.127 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.427 -1.089 -0.335 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.960 -0.161 -0.580 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.919 -2.673 -2.210 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.479 -3.485 -2.834 1.00 0.00 H new ATOM 165 N MET A 12 3.830 -0.296 -3.792 1.00 0.00 N ATOM 166 CA MET A 12 5.032 -0.165 -4.604 1.00 0.00 C ATOM 167 C MET A 12 5.644 1.218 -4.372 1.00 0.00 C ATOM 168 O MET A 12 6.834 1.354 -4.104 1.00 0.00 O ATOM 169 CB MET A 12 4.698 -0.421 -6.075 1.00 0.00 C ATOM 170 CG MET A 12 4.149 -1.842 -6.212 1.00 0.00 C ATOM 171 SD MET A 12 4.093 -2.500 -7.901 1.00 0.00 S ATOM 172 CE MET A 12 2.884 -1.380 -8.652 1.00 0.00 C ATOM 0 H MET A 12 2.995 -0.583 -4.303 1.00 0.00 H new ATOM 0 HA MET A 12 5.773 -0.910 -4.313 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.964 0.304 -6.428 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.588 -0.299 -6.692 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.758 -2.508 -5.602 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.141 -1.864 -5.799 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.736 -1.652 -9.697 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.936 -1.457 -8.119 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.251 -0.355 -8.592 1.00 0.00 H new ATOM 182 N SER A 13 4.786 2.236 -4.388 1.00 0.00 N ATOM 183 CA SER A 13 5.126 3.607 -4.038 1.00 0.00 C ATOM 184 C SER A 13 5.279 3.843 -2.521 1.00 0.00 C ATOM 185 O SER A 13 5.684 4.935 -2.133 1.00 0.00 O ATOM 186 CB SER A 13 4.057 4.534 -4.651 1.00 0.00 C ATOM 187 OG SER A 13 4.409 4.866 -5.981 1.00 0.00 O ATOM 0 H SER A 13 3.808 2.123 -4.653 1.00 0.00 H new ATOM 0 HA SER A 13 6.111 3.831 -4.449 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.085 4.041 -4.636 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.964 5.441 -4.053 1.00 0.00 H new ATOM 0 HG SER A 13 3.724 5.453 -6.364 1.00 0.00 H new ATOM 193 N ASN A 14 4.923 2.884 -1.653 1.00 0.00 N ATOM 194 CA ASN A 14 4.979 3.011 -0.205 1.00 0.00 C ATOM 195 C ASN A 14 5.160 1.650 0.459 1.00 0.00 C ATOM 196 O ASN A 14 4.233 1.132 1.080 1.00 0.00 O ATOM 197 CB ASN A 14 3.718 3.660 0.380 1.00 0.00 C ATOM 198 CG ASN A 14 3.559 5.133 0.051 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.011 5.980 0.816 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.889 5.443 -1.053 1.00 0.00 N ATOM 0 H ASN A 14 4.579 1.974 -1.958 1.00 0.00 H new ATOM 0 HA ASN A 14 5.835 3.653 0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.844 3.122 0.013 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.733 3.542 1.463 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.731 6.421 -1.296 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.532 4.703 -1.658 1.00 0.00 H new ATOM 207 N PRO A 15 6.351 1.068 0.376 1.00 0.00 N ATOM 208 CA PRO A 15 6.682 -0.166 1.055 1.00 0.00 C ATOM 209 C PRO A 15 6.283 -0.124 2.531 1.00 0.00 C ATOM 210 O PRO A 15 5.692 -1.074 3.043 1.00 0.00 O ATOM 211 CB PRO A 15 8.188 -0.330 0.834 1.00 0.00 C ATOM 212 CG PRO A 15 8.439 0.405 -0.488 1.00 0.00 C ATOM 213 CD PRO A 15 7.432 1.549 -0.445 1.00 0.00 C ATOM 0 HA PRO A 15 6.134 -1.024 0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.763 0.106 1.651 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.472 -1.380 0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.463 0.772 -0.557 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.275 -0.245 -1.348 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.877 2.450 -0.022 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.083 1.805 -1.446 1.00 0.00 H new ATOM 221 N GLN A 16 6.560 1.015 3.175 1.00 0.00 N ATOM 222 CA GLN A 16 6.368 1.303 4.590 1.00 0.00 C ATOM 223 C GLN A 16 5.083 0.749 5.212 1.00 0.00 C ATOM 224 O GLN A 16 5.088 0.325 6.364 1.00 0.00 O ATOM 225 CB GLN A 16 6.512 2.814 4.818 1.00 0.00 C ATOM 226 CG GLN A 16 5.464 3.665 4.080 1.00 0.00 C ATOM 227 CD GLN A 16 5.725 5.161 4.266 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.316 5.569 5.259 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.303 6.004 3.327 1.00 0.00 N ATOM 0 H GLN A 16 6.953 1.815 2.679 1.00 0.00 H new ATOM 0 HA GLN A 16 7.150 0.761 5.121 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.442 3.017 5.887 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.507 3.125 4.499 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.479 3.421 3.018 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.468 3.419 4.450 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.813 5.649 2.506 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.470 7.005 3.428 1.00 0.00 H new ATOM 238 N ILE A 17 3.984 0.737 4.458 1.00 0.00 N ATOM 239 CA ILE A 17 2.678 0.327 4.977 1.00 0.00 C ATOM 240 C ILE A 17 2.418 -1.166 4.857 1.00 0.00 C ATOM 241 O ILE A 17 1.570 -1.733 5.554 1.00 0.00 O ATOM 242 CB ILE A 17 1.537 1.089 4.286 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.861 1.320 2.812 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.240 2.408 4.996 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.649 1.723 1.993 1.00 0.00 C ATOM 0 H ILE A 17 3.973 1.010 3.475 1.00 0.00 H new ATOM 0 HA ILE A 17 2.704 0.575 6.038 1.00 0.00 H new ATOM 0 HB ILE A 17 0.638 0.475 4.346 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.622 2.096 2.731 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.289 0.409 2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.428 2.923 4.482 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.948 2.209 6.027 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.131 3.035 4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.945 1.872 0.955 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.104 0.937 2.046 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.234 2.650 2.389 1.00 0.00 H new ATOM 257 N CYS A 18 3.106 -1.773 3.909 1.00 0.00 N ATOM 258 CA CYS A 18 2.662 -2.982 3.244 1.00 0.00 C ATOM 259 C CYS A 18 3.736 -4.064 3.333 1.00 0.00 C ATOM 260 O CYS A 18 3.479 -5.142 3.872 1.00 0.00 O ATOM 261 CB CYS A 18 2.228 -2.620 1.823 1.00 0.00 C ATOM 262 SG CYS A 18 1.089 -3.779 1.018 1.00 0.00 S ATOM 0 H CYS A 18 4.007 -1.432 3.573 1.00 0.00 H new ATOM 0 HA CYS A 18 1.793 -3.416 3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.757 -1.637 1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.121 -2.530 1.204 1.00 0.00 H new