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= 1.38 K(o=2.2,f=0.67) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.774 K(o=2.2,f=0.67) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.517 K(o=-0.52,f=-3.4!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0993 USER MOD Single : A 11 ASN : amide:sc= -4.5 K(o=-4.5,f=-7.6!) USER MOD Single : A 12 MET CE :methyl -170:sc= 0 (180deg=-0.11) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -4.656 1.493 0.623 1.00 0.00 N ATOM 55 CA CYS A 4 -3.695 1.565 -0.463 1.00 0.00 C ATOM 56 C CYS A 4 -2.811 0.298 -0.476 1.00 0.00 C ATOM 57 O CYS A 4 -2.478 -0.191 -1.549 1.00 0.00 O ATOM 58 CB CYS A 4 -2.956 2.915 -0.371 1.00 0.00 C ATOM 59 SG CYS A 4 -1.389 2.840 0.486 1.00 0.00 S ATOM 0 HA CYS A 4 -4.173 1.558 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.787 3.293 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.600 3.634 0.135 1.00 0.00 H new ATOM 64 N CYS A 5 -2.498 -0.309 0.681 1.00 0.00 N ATOM 65 CA CYS A 5 -1.840 -1.631 0.763 1.00 0.00 C ATOM 66 C CYS A 5 -2.513 -2.644 -0.166 1.00 0.00 C ATOM 67 O CYS A 5 -1.843 -3.413 -0.848 1.00 0.00 O ATOM 68 CB CYS A 5 -1.889 -2.153 2.207 1.00 0.00 C ATOM 69 SG CYS A 5 -1.296 -3.851 2.408 1.00 0.00 S ATOM 0 H CYS A 5 -2.694 0.103 1.593 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.803 -1.509 0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.292 -1.495 2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.916 -2.095 2.567 1.00 0.00 H new ATOM 74 N TYR A 6 -3.844 -2.611 -0.219 1.00 0.00 N ATOM 75 CA TYR A 6 -4.644 -3.558 -0.985 1.00 0.00 C ATOM 76 C TYR A 6 -4.862 -3.070 -2.419 1.00 0.00 C ATOM 77 O TYR A 6 -5.709 -3.592 -3.145 1.00 0.00 O ATOM 78 CB TYR A 6 -5.984 -3.734 -0.265 1.00 0.00 C ATOM 79 CG TYR A 6 -5.873 -4.146 1.194 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.017 -5.198 1.577 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.628 -3.474 2.174 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.938 -5.592 2.923 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.557 -3.876 3.519 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.745 -4.962 3.884 1.00 0.00 C ATOM 85 OH TYR A 6 -5.737 -5.398 5.175 1.00 0.00 O ATOM 0 H TYR A 6 -4.402 -1.915 0.276 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.121 -4.512 -1.051 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.537 -2.797 -0.322 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.571 -4.484 -0.796 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.419 -5.703 0.833 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.263 -2.648 1.892 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.258 -6.378 3.218 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.126 -3.350 4.271 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.351 -4.852 5.709 1.00 0.00 H new ATOM 95 N HIS A 7 -4.130 -2.037 -2.835 1.00 0.00 N ATOM 96 CA HIS A 7 -4.141 -1.467 -4.168 1.00 0.00 C ATOM 97 C HIS A 7 -2.670 -1.286 -4.551 1.00 0.00 C ATOM 98 O HIS A 7 -2.137 -0.196 -4.359 1.00 0.00 O ATOM 99 CB HIS A 7 -4.898 -0.133 -4.130 1.00 0.00 C ATOM 100 CG HIS A 7 -6.286 -0.219 -3.529 1.00 0.00 C ATOM 101 ND1 HIS A 7 -7.077 -1.357 -3.595 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.954 0.696 -2.755 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.195 -1.093 -2.902 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.164 0.144 -2.380 1.00 0.00 N ATOM 0 H HIS A 7 -3.481 -1.555 -2.213 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.644 -2.096 -4.902 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.312 0.587 -3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.978 0.255 -5.146 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.852 -2.227 -4.078 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.596 1.679 -2.485 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.014 -1.786 -2.780 1.00 0.00 H new ATOM 113 N PRO A 8 -2.002 -2.351 -5.031 1.00 0.00 N ATOM 114 CA PRO A 8 -0.552 -2.484 -5.106 1.00 0.00 C ATOM 115 C PRO A 8 0.218 -1.220 -5.471 1.00 0.00 C ATOM 116 O PRO A 8 1.234 -0.913 -4.852 1.00 0.00 O ATOM 117 CB PRO A 8 -0.304 -3.628 -6.083 1.00 0.00 C ATOM 118 CG PRO A 8 -1.479 -4.556 -5.778 1.00 0.00 C ATOM 119 CD PRO A 8 -2.623 -3.590 -5.473 1.00 0.00 C ATOM 0 HA PRO A 8 -0.159 -2.688 -4.110 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.308 -3.290 -7.119 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.657 -4.113 -5.910 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.712 -5.201 -6.625 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.267 -5.208 -4.931 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.238 -3.423 -6.358 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.278 -3.994 -4.701 1.00 0.00 H new ATOM 127 N THR A 9 -0.280 -0.478 -6.456 1.00 0.00 N ATOM 128 CA THR A 9 0.277 0.772 -6.931 1.00 0.00 C ATOM 129 C THR A 9 0.562 1.786 -5.816 1.00 0.00 C ATOM 130 O THR A 9 1.529 2.539 -5.909 1.00 0.00 O ATOM 131 CB THR A 9 -0.707 1.349 -7.952 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.154 0.306 -8.798 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.072 2.469 -8.775 1.00 0.00 C ATOM 0 H THR A 9 -1.122 -0.750 -6.964 1.00 0.00 H new ATOM 0 HA THR A 9 1.250 0.570 -7.379 1.00 0.00 H new ATOM 0 HB THR A 9 -1.552 1.783 -7.418 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.786 0.666 -9.455 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.800 2.854 -9.489 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.245 3.273 -8.111 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.793 2.080 -9.313 1.00 0.00 H new ATOM 141 N CYS A 10 -0.246 1.813 -4.751 1.00 0.00 N ATOM 142 CA CYS A 10 0.133 2.555 -3.557 1.00 0.00 C ATOM 143 C CYS A 10 1.503 2.114 -3.086 1.00 0.00 C ATOM 144 O CYS A 10 2.392 2.904 -2.792 1.00 0.00 O ATOM 145 CB CYS A 10 -0.780 2.314 -2.395 1.00 0.00 C ATOM 146 SG CYS A 10 -0.266 3.450 -1.056 1.00 0.00 S ATOM 0 H CYS A 10 -1.147 1.338 -4.696 1.00 0.00 H new ATOM 0 HA CYS A 10 0.095 3.605 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.817 2.496 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.717 1.277 -2.065 1.00 0.00 H new ATOM 151 N ASN A 11 1.537 0.819 -2.791 1.00 0.00 N ATOM 152 CA ASN A 11 2.348 0.265 -1.754 1.00 0.00 C ATOM 153 C ASN A 11 3.695 -0.202 -2.263 1.00 0.00 C ATOM 154 O ASN A 11 4.701 -0.078 -1.568 1.00 0.00 O ATOM 155 CB ASN A 11 1.510 -0.731 -0.951 1.00 0.00 C ATOM 156 CG ASN A 11 1.717 -0.404 0.513 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.753 -0.706 1.090 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.736 0.261 1.111 1.00 0.00 N ATOM 0 H ASN A 11 0.982 0.123 -3.288 1.00 0.00 H new ATOM 0 HA ASN A 11 2.650 1.028 -1.037 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.456 -0.652 -1.219 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.818 -1.755 -1.165 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.830 0.540 2.088 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.112 0.493 0.594 1.00 0.00 H new ATOM 165 N MET A 12 3.730 -0.540 -3.550 1.00 0.00 N ATOM 166 CA MET A 12 4.950 -0.457 -4.341 1.00 0.00 C ATOM 167 C MET A 12 5.632 0.902 -4.113 1.00 0.00 C ATOM 168 O MET A 12 6.850 0.984 -3.992 1.00 0.00 O ATOM 169 CB MET A 12 4.641 -0.725 -5.826 1.00 0.00 C ATOM 170 CG MET A 12 4.003 0.451 -6.562 1.00 0.00 C ATOM 171 SD MET A 12 3.725 0.164 -8.334 1.00 0.00 S ATOM 172 CE MET A 12 5.427 0.203 -8.959 1.00 0.00 C ATOM 0 H MET A 12 2.919 -0.876 -4.068 1.00 0.00 H new ATOM 0 HA MET A 12 5.651 -1.227 -4.019 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.567 -0.996 -6.334 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.976 -1.585 -5.896 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.049 0.685 -6.090 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.640 1.327 -6.444 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.414 0.220 -10.049 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.930 1.096 -8.588 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.961 -0.683 -8.616 1.00 0.00 H new ATOM 182 N SER A 13 4.820 1.962 -4.023 1.00 0.00 N ATOM 183 CA SER A 13 5.258 3.336 -3.825 1.00 0.00 C ATOM 184 C SER A 13 5.385 3.683 -2.338 1.00 0.00 C ATOM 185 O SER A 13 5.737 4.817 -2.024 1.00 0.00 O ATOM 186 CB SER A 13 4.273 4.308 -4.509 1.00 0.00 C ATOM 187 OG SER A 13 4.977 5.440 -4.978 1.00 0.00 O ATOM 0 H SER A 13 3.806 1.877 -4.089 1.00 0.00 H new ATOM 0 HA SER A 13 6.245 3.437 -4.276 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.771 3.810 -5.338 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.499 4.614 -3.805 1.00 0.00 H new ATOM 0 HG SER A 13 4.352 6.057 -5.414 1.00 0.00 H new ATOM 193 N ASN A 14 5.070 2.753 -1.422 1.00 0.00 N ATOM 194 CA ASN A 14 5.151 2.964 0.010 1.00 0.00 C ATOM 195 C ASN A 14 5.432 1.663 0.758 1.00 0.00 C ATOM 196 O ASN A 14 4.646 1.255 1.613 1.00 0.00 O ATOM 197 CB ASN A 14 3.847 3.566 0.554 1.00 0.00 C ATOM 198 CG ASN A 14 3.564 4.979 0.080 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.946 5.933 0.752 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.872 5.118 -1.048 1.00 0.00 N ATOM 0 H ASN A 14 4.747 1.819 -1.674 1.00 0.00 H new ATOM 0 HA ASN A 14 5.976 3.657 0.174 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.015 2.924 0.262 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.886 3.562 1.643 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.636 6.050 -1.390 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.577 4.293 -1.571 1.00 0.00 H new ATOM 207 N PRO A 15 6.599 1.058 0.527 1.00 0.00 N ATOM 208 CA PRO A 15 7.063 -0.113 1.247 1.00 0.00 C ATOM 209 C PRO A 15 6.852 0.011 2.759 1.00 0.00 C ATOM 210 O PRO A 15 6.511 -0.960 3.431 1.00 0.00 O ATOM 211 CB PRO A 15 8.544 -0.242 0.883 1.00 0.00 C ATOM 212 CG PRO A 15 8.646 0.442 -0.482 1.00 0.00 C ATOM 213 CD PRO A 15 7.611 1.556 -0.375 1.00 0.00 C ATOM 0 HA PRO A 15 6.499 -1.002 0.967 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.181 0.243 1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.854 -1.286 0.831 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.646 0.835 -0.665 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.419 -0.245 -1.297 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.060 2.473 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.186 1.791 -1.351 1.00 0.00 H new ATOM 221 N GLN A 16 7.016 1.235 3.270 1.00 0.00 N ATOM 222 CA GLN A 16 6.797 1.612 4.652 1.00 0.00 C ATOM 223 C GLN A 16 5.522 1.042 5.285 1.00 0.00 C ATOM 224 O GLN A 16 5.539 0.728 6.473 1.00 0.00 O ATOM 225 CB GLN A 16 6.895 3.140 4.785 1.00 0.00 C ATOM 226 CG GLN A 16 5.867 3.914 3.944 1.00 0.00 C ATOM 227 CD GLN A 16 6.046 5.428 4.057 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.705 5.912 4.971 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.476 6.204 3.137 1.00 0.00 N ATOM 0 H GLN A 16 7.320 2.021 2.696 1.00 0.00 H new ATOM 0 HA GLN A 16 7.590 1.146 5.236 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.768 3.411 5.833 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.897 3.455 4.494 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.958 3.617 2.899 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.861 3.644 4.266 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.931 5.785 2.383 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.584 7.217 3.186 1.00 0.00 H new ATOM 238 N ILE A 17 4.426 0.900 4.528 1.00 0.00 N ATOM 239 CA ILE A 17 3.191 0.340 5.090 1.00 0.00 C ATOM 240 C ILE A 17 3.151 -1.167 4.942 1.00 0.00 C ATOM 241 O ILE A 17 2.837 -1.906 5.878 1.00 0.00 O ATOM 242 CB ILE A 17 1.885 0.970 4.553 1.00 0.00 C ATOM 243 CG1 ILE A 17 2.115 2.050 3.502 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.029 1.490 5.715 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.838 2.791 3.117 1.00 0.00 C ATOM 0 H ILE A 17 4.369 1.160 3.543 1.00 0.00 H new ATOM 0 HA ILE A 17 3.229 0.603 6.147 1.00 0.00 H new ATOM 0 HB ILE A 17 1.343 0.177 4.038 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.844 2.767 3.880 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.547 1.595 2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.113 1.931 5.323 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.778 0.664 6.380 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.587 2.245 6.269 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.068 3.546 2.366 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.115 2.083 2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.417 3.273 3.999 1.00 0.00 H new ATOM 257 N CYS A 18 3.333 -1.565 3.702 1.00 0.00 N ATOM 258 CA CYS A 18 2.900 -2.845 3.162 1.00 0.00 C ATOM 259 C CYS A 18 3.827 -3.315 2.032 1.00 0.00 C ATOM 260 O CYS A 18 3.411 -4.038 1.132 1.00 0.00 O ATOM 261 CB CYS A 18 1.429 -2.705 2.721 1.00 0.00 C ATOM 262 SG CYS A 18 0.248 -3.650 3.702 1.00 0.00 S ATOM 0 H CYS A 18 3.806 -0.985 3.010 1.00 0.00 H new ATOM 0 HA CYS A 18 2.962 -3.622 3.924 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.152 -1.652 2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.346 -3.017 1.680 1.00 0.00 H new