USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -136:sc= -0.13 (180deg=-0.495) USER MOD Single : A 17 ASN : amide:sc= -0.187 K(o=-0.19,f=-0.99) USER MOD Single : A 18 HIS : no HD1:sc=-7.56e-06 X(o=-7.6e-06,f=-7.6e-06) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.127 2.757 -0.498 1.00 0.00 N ATOM 102 CA PHE A 8 -6.551 2.577 0.814 1.00 0.00 C ATOM 103 C PHE A 8 -5.663 1.352 0.834 1.00 0.00 C ATOM 104 O PHE A 8 -4.751 1.235 1.650 1.00 0.00 O ATOM 105 CB PHE A 8 -7.647 2.409 1.904 1.00 0.00 C ATOM 106 CG PHE A 8 -8.773 1.479 1.497 1.00 0.00 C ATOM 107 CD1 PHE A 8 -8.699 0.099 1.765 1.00 0.00 C ATOM 108 CD2 PHE A 8 -9.919 1.981 0.851 1.00 0.00 C ATOM 109 CE1 PHE A 8 -9.735 -0.760 1.379 1.00 0.00 C ATOM 110 CE2 PHE A 8 -10.957 1.124 0.467 1.00 0.00 C ATOM 111 CZ PHE A 8 -10.866 -0.247 0.730 1.00 0.00 C ATOM 0 HA PHE A 8 -5.968 3.472 1.033 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.185 2.029 2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.064 3.388 2.142 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.834 -0.301 2.274 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.998 3.039 0.650 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.662 -1.818 1.582 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.828 1.521 -0.032 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.666 -0.909 0.433 1.00 0.00 H new ATOM 121 N GLY A 9 -5.929 0.410 -0.091 1.00 0.00 N ATOM 122 CA GLY A 9 -5.128 -0.771 -0.300 1.00 0.00 C ATOM 123 C GLY A 9 -3.915 -0.450 -1.128 1.00 0.00 C ATOM 124 O GLY A 9 -2.885 -1.107 -0.997 1.00 0.00 O ATOM 0 H GLY A 9 -6.730 0.468 -0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.820 -1.182 0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.723 -1.536 -0.799 1.00 0.00 H new ATOM 128 N HIS A 10 -4.016 0.577 -2.006 1.00 0.00 N ATOM 129 CA HIS A 10 -2.966 0.976 -2.916 1.00 0.00 C ATOM 130 C HIS A 10 -1.983 1.885 -2.229 1.00 0.00 C ATOM 131 O HIS A 10 -0.799 1.887 -2.568 1.00 0.00 O ATOM 132 CB HIS A 10 -3.523 1.737 -4.141 1.00 0.00 C ATOM 133 CG HIS A 10 -4.438 0.903 -4.996 1.00 0.00 C ATOM 134 ND1 HIS A 10 -5.292 1.431 -5.942 1.00 0.00 N ATOM 135 CD2 HIS A 10 -4.591 -0.449 -5.077 1.00 0.00 C ATOM 136 CE1 HIS A 10 -5.917 0.383 -6.534 1.00 0.00 C ATOM 137 NE2 HIS A 10 -5.525 -0.777 -6.043 1.00 0.00 N ATOM 0 H HIS A 10 -4.856 1.150 -2.087 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.481 0.057 -3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.063 2.619 -3.797 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.691 2.090 -4.750 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.057 -1.165 -4.471 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.652 0.486 -7.318 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.840 -1.708 -6.315 1.00 0.00 H new ATOM 145 N ILE A 11 -2.458 2.682 -1.240 1.00 0.00 N ATOM 146 CA ILE A 11 -1.671 3.676 -0.542 1.00 0.00 C ATOM 147 C ILE A 11 -0.788 3.013 0.492 1.00 0.00 C ATOM 148 O ILE A 11 0.195 3.595 0.944 1.00 0.00 O ATOM 149 CB ILE A 11 -2.558 4.757 0.078 1.00 0.00 C ATOM 150 CG1 ILE A 11 -1.816 6.103 0.245 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.215 4.278 1.390 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.763 7.235 0.655 1.00 0.00 C ATOM 0 H ILE A 11 -3.423 2.634 -0.913 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.027 4.175 -1.266 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.368 4.944 -0.628 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.034 5.995 0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.324 6.364 -0.692 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.836 5.075 1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.833 3.403 1.189 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.440 4.017 2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.198 8.161 0.761 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.530 7.363 -0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.236 6.988 1.606 1.00 0.00 H new ATOM 164 N GLN A 12 -1.121 1.751 0.863 1.00 0.00 N ATOM 165 CA GLN A 12 -0.393 0.937 1.806 1.00 0.00 C ATOM 166 C GLN A 12 0.852 0.401 1.147 1.00 0.00 C ATOM 167 O GLN A 12 1.914 0.332 1.765 1.00 0.00 O ATOM 168 CB GLN A 12 -1.261 -0.252 2.282 1.00 0.00 C ATOM 169 CG GLN A 12 -0.613 -1.110 3.384 1.00 0.00 C ATOM 170 CD GLN A 12 -1.548 -2.261 3.773 1.00 0.00 C ATOM 171 OE1 GLN A 12 -1.248 -3.431 3.505 1.00 0.00 O ATOM 172 NE2 GLN A 12 -2.699 -1.910 4.423 1.00 0.00 N ATOM 0 H GLN A 12 -1.940 1.275 0.485 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.130 1.552 2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.212 0.132 2.650 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.484 -0.889 1.426 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.340 -1.507 3.033 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.399 -0.494 4.257 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.895 -0.928 4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.361 -2.630 4.713 1.00 0.00 H new ATOM 181 N VAL A 13 0.737 0.033 -0.153 1.00 0.00 N ATOM 182 CA VAL A 13 1.803 -0.523 -0.957 1.00 0.00 C ATOM 183 C VAL A 13 2.801 0.551 -1.295 1.00 0.00 C ATOM 184 O VAL A 13 3.996 0.292 -1.420 1.00 0.00 O ATOM 185 CB VAL A 13 1.276 -1.211 -2.214 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.423 -1.805 -3.061 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.301 -2.327 -1.780 1.00 0.00 C ATOM 0 H VAL A 13 -0.138 0.127 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 13 2.302 -1.295 -0.371 1.00 0.00 H new ATOM 0 HB VAL A 13 0.765 -0.476 -2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.009 -2.286 -3.947 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.102 -1.008 -3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.969 -2.541 -2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.089 -2.833 -2.663 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.827 -3.046 -1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.525 -1.891 -1.218 1.00 0.00 H new ATOM 197 N LYS A 14 2.311 1.802 -1.398 1.00 0.00 N ATOM 198 CA LYS A 14 3.071 2.989 -1.688 1.00 0.00 C ATOM 199 C LYS A 14 4.099 3.319 -0.629 1.00 0.00 C ATOM 200 O LYS A 14 5.124 3.919 -0.938 1.00 0.00 O ATOM 201 CB LYS A 14 2.124 4.200 -1.848 1.00 0.00 C ATOM 202 CG LYS A 14 2.697 5.407 -2.611 1.00 0.00 C ATOM 203 CD LYS A 14 2.861 5.163 -4.124 1.00 0.00 C ATOM 204 CE LYS A 14 4.223 4.627 -4.607 1.00 0.00 C ATOM 205 NZ LYS A 14 5.357 5.428 -4.087 1.00 0.00 N ATOM 0 H LYS A 14 1.319 2.000 -1.271 1.00 0.00 H new ATOM 0 HA LYS A 14 3.606 2.784 -2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.222 3.866 -2.361 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.821 4.533 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.043 6.265 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.667 5.667 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.090 4.459 -4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.665 6.102 -4.641 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.337 3.591 -4.289 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.247 4.631 -5.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.040 5.599 -4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.004 6.338 -3.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.824 4.909 -3.316 1.00 0.00 H new ATOM 219 N VAL A 15 3.852 2.907 0.642 1.00 0.00 N ATOM 220 CA VAL A 15 4.745 3.117 1.767 1.00 0.00 C ATOM 221 C VAL A 15 5.971 2.251 1.603 1.00 0.00 C ATOM 222 O VAL A 15 7.092 2.689 1.857 1.00 0.00 O ATOM 223 CB VAL A 15 4.090 2.787 3.108 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.035 3.135 4.280 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.765 3.567 3.227 1.00 0.00 C ATOM 0 H VAL A 15 3.000 2.409 0.899 1.00 0.00 H new ATOM 0 HA VAL A 15 5.007 4.175 1.774 1.00 0.00 H new ATOM 0 HB VAL A 15 3.886 1.717 3.155 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.548 2.892 5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.956 2.560 4.188 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.268 4.199 4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.292 3.337 4.181 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.966 4.637 3.171 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.099 3.280 2.413 1.00 0.00 H new ATOM 235 N PHE A 16 5.767 0.992 1.147 1.00 0.00 N ATOM 236 CA PHE A 16 6.809 0.002 0.983 1.00 0.00 C ATOM 237 C PHE A 16 7.675 0.353 -0.198 1.00 0.00 C ATOM 238 O PHE A 16 8.886 0.142 -0.169 1.00 0.00 O ATOM 239 CB PHE A 16 6.248 -1.428 0.750 1.00 0.00 C ATOM 240 CG PHE A 16 5.221 -1.820 1.788 1.00 0.00 C ATOM 241 CD1 PHE A 16 5.400 -1.559 3.161 1.00 0.00 C ATOM 242 CD2 PHE A 16 4.044 -2.472 1.377 1.00 0.00 C ATOM 243 CE1 PHE A 16 4.411 -1.907 4.090 1.00 0.00 C ATOM 244 CE2 PHE A 16 3.054 -2.822 2.303 1.00 0.00 C ATOM 245 CZ PHE A 16 3.235 -2.534 3.660 1.00 0.00 C ATOM 0 H PHE A 16 4.844 0.648 0.882 1.00 0.00 H new ATOM 0 HA PHE A 16 7.381 0.005 1.911 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.798 -1.482 -0.241 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.069 -2.145 0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.309 -1.086 3.501 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.902 -2.706 0.332 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.556 -1.692 5.138 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.152 -3.314 1.970 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.469 -2.795 4.375 1.00 0.00 H new ATOM 255 N ASN A 17 7.053 0.931 -1.256 1.00 0.00 N ATOM 256 CA ASN A 17 7.699 1.346 -2.482 1.00 0.00 C ATOM 257 C ASN A 17 8.546 2.570 -2.248 1.00 0.00 C ATOM 258 O ASN A 17 9.554 2.762 -2.922 1.00 0.00 O ATOM 259 CB ASN A 17 6.684 1.715 -3.594 1.00 0.00 C ATOM 260 CG ASN A 17 5.871 0.489 -4.036 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.197 -0.660 -3.721 1.00 0.00 O ATOM 262 ND2 ASN A 17 4.773 0.767 -4.804 1.00 0.00 N ATOM 0 H ASN A 17 6.050 1.119 -1.258 1.00 0.00 H new ATOM 0 HA ASN A 17 8.300 0.494 -2.800 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.009 2.490 -3.231 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.215 2.130 -4.451 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.182 0.008 -5.143 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.545 1.733 -5.037 1.00 0.00 H new ATOM 269 N HIS A 18 8.157 3.415 -1.261 1.00 0.00 N ATOM 270 CA HIS A 18 8.849 4.630 -0.896 1.00 0.00 C ATOM 271 C HIS A 18 10.121 4.327 -0.138 1.00 0.00 C ATOM 272 O HIS A 18 10.999 5.180 -0.030 1.00 0.00 O ATOM 273 CB HIS A 18 7.965 5.558 -0.033 1.00 0.00 C ATOM 274 CG HIS A 18 8.521 6.946 0.116 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.411 7.933 -0.839 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.246 7.492 1.130 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.060 9.020 -0.354 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.585 8.800 0.836 1.00 0.00 N ATOM 0 H HIS A 18 7.326 3.245 -0.694 1.00 0.00 H new ATOM 0 HA HIS A 18 9.091 5.139 -1.829 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.972 5.619 -0.479 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.844 5.115 0.956 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.519 6.975 2.038 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.138 9.959 -0.882 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.121 9.450 1.411 1.00 0.00 H new ATOM 286 N GLY A 19 10.253 3.080 0.379 1.00 0.00 N ATOM 287 CA GLY A 19 11.431 2.606 1.068 1.00 0.00 C ATOM 288 C GLY A 19 12.544 2.318 0.099 1.00 0.00 C ATOM 289 O GLY A 19 13.717 2.460 0.441 1.00 0.00 O ATOM 0 H GLY A 19 9.516 2.378 0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.758 3.353 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.190 1.703 1.629 1.00 0.00 H new