USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 24 GLN : amide:sc= -0.0243 K(o=-1.8,f=-3.7) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-2.5!) USER MOD Set 2.1: A 15 CYS SG : rot 160:sc= -0.147 USER MOD Set 2.2: A 18 CYS SG : rot -37:sc= 0.705 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.08 K(o=-4.2,f=-7.4!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.7! C(o=-4.2!,f=-5.3!) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -3.97 F(o=-5.2!,f=-4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0273 K(o=-0.027,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.00784 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0582 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0211 K(o=-0.021,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.790 -8.360 -6.120 1.00 0.00 N ATOM 103 CA ARG A 11 -7.684 -7.219 -6.280 1.00 0.00 C ATOM 104 C ARG A 11 -7.738 -6.771 -7.738 1.00 0.00 C ATOM 105 O ARG A 11 -6.840 -7.051 -8.532 1.00 0.00 O ATOM 106 CB ARG A 11 -7.226 -6.057 -5.395 1.00 0.00 C ATOM 107 CG ARG A 11 -7.684 -6.175 -3.951 1.00 0.00 C ATOM 108 CD ARG A 11 -6.696 -5.520 -2.998 1.00 0.00 C ATOM 109 NE ARG A 11 -7.217 -5.442 -1.636 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.497 -5.041 -0.595 1.00 0.00 C ATOM 111 NH1 ARG A 11 -5.231 -4.682 -0.759 1.00 0.00 N ATOM 112 NH2 ARG A 11 -7.043 -4.997 0.614 1.00 0.00 N ATOM 0 HA ARG A 11 -8.684 -7.527 -5.975 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.138 -6.000 -5.419 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.603 -5.123 -5.812 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.663 -5.709 -3.839 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.800 -7.227 -3.690 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.764 -6.085 -2.998 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.460 -4.517 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.188 -5.710 -1.476 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.808 -4.713 -1.687 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.680 -4.374 0.042 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.017 -5.271 0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.489 -4.689 1.413 1.00 0.00 H new ATOM 126 N PRO A 12 -8.816 -6.059 -8.098 1.00 0.00 N ATOM 127 CA PRO A 12 -9.013 -5.558 -9.462 1.00 0.00 C ATOM 128 C PRO A 12 -8.036 -4.442 -9.816 1.00 0.00 C ATOM 129 O PRO A 12 -8.089 -3.882 -10.912 1.00 0.00 O ATOM 130 CB PRO A 12 -10.448 -5.025 -9.439 1.00 0.00 C ATOM 131 CG PRO A 12 -10.705 -4.689 -8.011 1.00 0.00 C ATOM 132 CD PRO A 12 -9.925 -5.688 -7.203 1.00 0.00 C ATOM 0 HA PRO A 12 -8.843 -6.332 -10.210 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.555 -4.148 -10.077 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.154 -5.772 -9.803 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.386 -3.671 -7.786 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.769 -4.748 -7.782 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.562 -5.255 -6.271 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.533 -6.553 -6.937 1.00 0.00 H new ATOM 140 N HIS A 13 -7.145 -4.124 -8.883 1.00 0.00 N ATOM 141 CA HIS A 13 -6.155 -3.075 -9.098 1.00 0.00 C ATOM 142 C HIS A 13 -4.793 -3.492 -8.551 1.00 0.00 C ATOM 143 O HIS A 13 -4.640 -3.728 -7.352 1.00 0.00 O ATOM 144 CB HIS A 13 -6.607 -1.773 -8.435 1.00 0.00 C ATOM 145 CG HIS A 13 -8.072 -1.503 -8.584 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.094 -1.655 -7.709 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.633 -1.016 -9.746 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.242 -1.261 -8.352 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.937 -0.879 -9.579 1.00 0.00 N flip ATOM 0 H HIS A 13 -7.088 -4.577 -7.971 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.062 -2.913 -10.172 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.359 -1.810 -7.374 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.047 -0.942 -8.865 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.091 -0.783 -10.651 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.233 -1.263 -7.924 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.596 -0.537 -10.279 1.00 0.00 H new ATOM 157 N LYS A 14 -3.807 -3.583 -9.437 1.00 0.00 N ATOM 158 CA LYS A 14 -2.458 -3.972 -9.043 1.00 0.00 C ATOM 159 C LYS A 14 -1.417 -3.094 -9.731 1.00 0.00 C ATOM 160 O LYS A 14 -1.563 -2.742 -10.902 1.00 0.00 O ATOM 161 CB LYS A 14 -2.208 -5.442 -9.387 1.00 0.00 C ATOM 162 CG LYS A 14 -0.881 -5.970 -8.871 1.00 0.00 C ATOM 163 CD LYS A 14 -0.610 -7.380 -9.369 1.00 0.00 C ATOM 164 CE LYS A 14 0.117 -7.369 -10.706 1.00 0.00 C ATOM 165 NZ LYS A 14 0.740 -8.687 -11.009 1.00 0.00 N ATOM 0 H LYS A 14 -3.917 -3.393 -10.433 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.367 -3.837 -7.965 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.015 -6.046 -8.973 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.242 -5.564 -10.470 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.076 -5.309 -9.192 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.884 -5.963 -7.781 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.013 -7.918 -8.633 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.552 -7.919 -9.470 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.584 -7.108 -11.499 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.887 -6.597 -10.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.225 -8.639 -11.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.428 -8.925 -10.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.003 -9.419 -11.045 1.00 0.00 H new ATOM 179 N CYS A 15 -0.366 -2.746 -8.996 1.00 0.00 N ATOM 180 CA CYS A 15 0.701 -1.910 -9.535 1.00 0.00 C ATOM 181 C CYS A 15 1.649 -2.732 -10.404 1.00 0.00 C ATOM 182 O CYS A 15 1.793 -3.939 -10.213 1.00 0.00 O ATOM 183 CB CYS A 15 1.480 -1.246 -8.398 1.00 0.00 C ATOM 184 SG CYS A 15 2.688 0.000 -8.953 1.00 0.00 S ATOM 0 H CYS A 15 -0.230 -3.030 -8.026 1.00 0.00 H new ATOM 0 HA CYS A 15 0.246 -1.137 -10.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.774 -0.773 -7.716 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.003 -2.017 -7.832 1.00 0.00 H new ATOM 0 HG CYS A 15 2.985 0.788 -7.963 1.00 0.00 H new ATOM 189 N ASN A 16 2.293 -2.068 -11.358 1.00 0.00 N ATOM 190 CA ASN A 16 3.227 -2.736 -12.257 1.00 0.00 C ATOM 191 C ASN A 16 4.669 -2.507 -11.812 1.00 0.00 C ATOM 192 O ASN A 16 5.536 -3.352 -12.027 1.00 0.00 O ATOM 193 CB ASN A 16 3.038 -2.233 -13.689 1.00 0.00 C ATOM 194 CG ASN A 16 1.916 -2.953 -14.412 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.118 -3.659 -13.795 1.00 0.00 O ATOM 196 ND2 ASN A 16 1.850 -2.776 -15.726 1.00 0.00 N ATOM 0 H ASN A 16 2.185 -1.068 -11.529 1.00 0.00 H new ATOM 0 HA ASN A 16 3.021 -3.806 -12.225 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.827 -1.164 -13.671 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.967 -2.365 -14.243 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.116 -3.234 -16.266 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.533 -2.182 -16.195 1.00 0.00 H new ATOM 203 N GLU A 17 4.915 -1.358 -11.190 1.00 0.00 N ATOM 204 CA GLU A 17 6.251 -1.018 -10.715 1.00 0.00 C ATOM 205 C GLU A 17 6.700 -1.981 -9.619 1.00 0.00 C ATOM 206 O GLU A 17 7.671 -2.720 -9.787 1.00 0.00 O ATOM 207 CB GLU A 17 6.279 0.418 -10.189 1.00 0.00 C ATOM 208 CG GLU A 17 6.130 1.468 -11.277 1.00 0.00 C ATOM 209 CD GLU A 17 5.170 1.042 -12.371 1.00 0.00 C ATOM 210 OE1 GLU A 17 3.969 0.874 -12.074 1.00 0.00 O ATOM 211 OE2 GLU A 17 5.620 0.877 -13.524 1.00 0.00 O ATOM 0 H GLU A 17 4.207 -0.648 -11.004 1.00 0.00 H new ATOM 0 HA GLU A 17 6.940 -1.103 -11.555 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.478 0.545 -9.461 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.218 0.584 -9.661 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.778 2.399 -10.833 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.107 1.673 -11.715 1.00 0.00 H new ATOM 218 N CYS A 18 5.987 -1.967 -8.498 1.00 0.00 N ATOM 219 CA CYS A 18 6.311 -2.837 -7.374 1.00 0.00 C ATOM 220 C CYS A 18 5.424 -4.079 -7.374 1.00 0.00 C ATOM 221 O CYS A 18 5.910 -5.202 -7.244 1.00 0.00 O ATOM 222 CB CYS A 18 6.149 -2.081 -6.054 1.00 0.00 C ATOM 223 SG CYS A 18 4.499 -1.348 -5.814 1.00 0.00 S ATOM 0 H CYS A 18 5.180 -1.362 -8.344 1.00 0.00 H new ATOM 0 HA CYS A 18 7.349 -3.153 -7.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.355 -2.763 -5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.897 -1.289 -6.007 1.00 0.00 H new ATOM 0 HG CYS A 18 4.050 -0.907 -6.952 1.00 0.00 H new ATOM 228 N GLY A 19 4.120 -3.868 -7.522 1.00 0.00 N ATOM 229 CA GLY A 19 3.186 -4.979 -7.537 1.00 0.00 C ATOM 230 C GLY A 19 2.165 -4.892 -6.420 1.00 0.00 C ATOM 231 O GLY A 19 1.503 -5.878 -6.095 1.00 0.00 O ATOM 0 H GLY A 19 3.694 -2.948 -7.632 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.669 -5.003 -8.496 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.738 -5.915 -7.449 1.00 0.00 H new ATOM 235 N LYS A 20 2.036 -3.709 -5.829 1.00 0.00 N ATOM 236 CA LYS A 20 1.089 -3.496 -4.741 1.00 0.00 C ATOM 237 C LYS A 20 -0.344 -3.465 -5.265 1.00 0.00 C ATOM 238 O LYS A 20 -0.636 -2.802 -6.260 1.00 0.00 O ATOM 239 CB LYS A 20 1.404 -2.189 -4.011 1.00 0.00 C ATOM 240 CG LYS A 20 2.428 -2.344 -2.900 1.00 0.00 C ATOM 241 CD LYS A 20 2.536 -1.082 -2.060 1.00 0.00 C ATOM 242 CE LYS A 20 3.928 -0.923 -1.470 1.00 0.00 C ATOM 243 NZ LYS A 20 4.212 -1.952 -0.432 1.00 0.00 N ATOM 0 H LYS A 20 2.576 -2.882 -6.086 1.00 0.00 H new ATOM 0 HA LYS A 20 1.184 -4.327 -4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.771 -1.459 -4.733 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.482 -1.786 -3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.150 -3.184 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.401 -2.579 -3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.299 -0.213 -2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.801 -1.115 -1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.670 -0.995 -2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.026 0.071 -1.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.171 -1.809 -0.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.520 -1.867 0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.144 -2.900 -0.855 1.00 0.00 H new ATOM 257 N SER A 21 -1.232 -4.185 -4.588 1.00 0.00 N ATOM 258 CA SER A 21 -2.634 -4.242 -4.987 1.00 0.00 C ATOM 259 C SER A 21 -3.491 -3.359 -4.085 1.00 0.00 C ATOM 260 O SER A 21 -3.177 -3.160 -2.912 1.00 0.00 O ATOM 261 CB SER A 21 -3.141 -5.684 -4.940 1.00 0.00 C ATOM 262 OG SER A 21 -2.678 -6.350 -3.778 1.00 0.00 O ATOM 0 H SER A 21 -1.006 -4.737 -3.761 1.00 0.00 H new ATOM 0 HA SER A 21 -2.711 -3.871 -6.009 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.231 -5.690 -4.957 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.806 -6.220 -5.828 1.00 0.00 H new ATOM 0 HG SER A 21 -3.017 -7.269 -3.771 1.00 0.00 H new ATOM 268 N PHE A 22 -4.577 -2.833 -4.643 1.00 0.00 N ATOM 269 CA PHE A 22 -5.481 -1.970 -3.891 1.00 0.00 C ATOM 270 C PHE A 22 -6.935 -2.354 -4.144 1.00 0.00 C ATOM 271 O PHE A 22 -7.248 -3.030 -5.125 1.00 0.00 O ATOM 272 CB PHE A 22 -5.255 -0.505 -4.270 1.00 0.00 C ATOM 273 CG PHE A 22 -3.852 -0.030 -4.018 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.815 -0.420 -4.850 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.571 0.806 -2.950 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.523 0.015 -4.621 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.282 1.246 -2.717 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.256 0.849 -3.553 1.00 0.00 C ATOM 0 H PHE A 22 -4.852 -2.989 -5.613 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.269 -2.100 -2.830 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.492 -0.370 -5.325 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.948 0.119 -3.706 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.018 -1.071 -5.687 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.369 1.118 -2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.723 -0.297 -5.276 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.077 1.900 -1.882 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.247 1.190 -3.372 1.00 0.00 H new ATOM 288 N ILE A 23 -7.819 -1.920 -3.252 1.00 0.00 N ATOM 289 CA ILE A 23 -9.241 -2.217 -3.379 1.00 0.00 C ATOM 290 C ILE A 23 -9.898 -1.325 -4.426 1.00 0.00 C ATOM 291 O ILE A 23 -10.701 -1.789 -5.235 1.00 0.00 O ATOM 292 CB ILE A 23 -9.975 -2.041 -2.036 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.319 -2.902 -0.955 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.446 -2.399 -2.186 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.496 -2.354 0.444 1.00 0.00 C ATOM 0 H ILE A 23 -7.576 -1.362 -2.434 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.319 -3.258 -3.693 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.904 -0.996 -1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.738 -3.907 -0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.254 -2.991 -1.170 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.951 -2.270 -1.229 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.905 -1.748 -2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.537 -3.437 -2.507 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.006 -3.015 1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.052 -1.361 0.505 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.559 -2.291 0.678 1.00 0.00 H new ATOM 307 N GLN A 24 -9.551 -0.042 -4.404 1.00 0.00 N ATOM 308 CA GLN A 24 -10.107 0.916 -5.353 1.00 0.00 C ATOM 309 C GLN A 24 -9.033 1.415 -6.314 1.00 0.00 C ATOM 310 O GLN A 24 -7.878 1.598 -5.930 1.00 0.00 O ATOM 311 CB GLN A 24 -10.733 2.097 -4.610 1.00 0.00 C ATOM 312 CG GLN A 24 -11.975 1.727 -3.815 1.00 0.00 C ATOM 313 CD GLN A 24 -12.657 2.935 -3.204 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.003 3.904 -2.820 1.00 0.00 O ATOM 315 NE2 GLN A 24 -13.981 2.882 -3.110 1.00 0.00 N ATOM 0 H GLN A 24 -8.888 0.358 -3.740 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.880 0.410 -5.932 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.992 2.523 -3.933 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.991 2.873 -5.330 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.678 1.208 -4.467 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.701 1.030 -3.023 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.483 2.058 -3.441 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.495 3.665 -2.707 1.00 0.00 H new ATOM 324 N SER A 25 -9.423 1.634 -7.566 1.00 0.00 N ATOM 325 CA SER A 25 -8.493 2.108 -8.584 1.00 0.00 C ATOM 326 C SER A 25 -7.830 3.412 -8.149 1.00 0.00 C ATOM 327 O SER A 25 -6.608 3.547 -8.201 1.00 0.00 O ATOM 328 CB SER A 25 -9.220 2.312 -9.915 1.00 0.00 C ATOM 329 OG SER A 25 -10.291 3.230 -9.775 1.00 0.00 O ATOM 0 H SER A 25 -10.376 1.491 -7.899 1.00 0.00 H new ATOM 0 HA SER A 25 -7.719 1.352 -8.713 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.518 2.679 -10.664 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.601 1.356 -10.275 1.00 0.00 H new ATOM 0 HG SER A 25 -10.739 3.345 -10.639 1.00 0.00 H new ATOM 335 N ALA A 26 -8.646 4.369 -7.720 1.00 0.00 N ATOM 336 CA ALA A 26 -8.140 5.661 -7.274 1.00 0.00 C ATOM 337 C ALA A 26 -6.913 5.493 -6.385 1.00 0.00 C ATOM 338 O ALA A 26 -5.903 6.174 -6.568 1.00 0.00 O ATOM 339 CB ALA A 26 -9.228 6.427 -6.536 1.00 0.00 C ATOM 0 H ALA A 26 -9.660 4.274 -7.672 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.843 6.231 -8.154 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.837 7.390 -6.208 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.076 6.587 -7.202 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.552 5.853 -5.668 1.00 0.00 H new ATOM 345 N HIS A 27 -7.006 4.582 -5.421 1.00 0.00 N ATOM 346 CA HIS A 27 -5.902 4.325 -4.503 1.00 0.00 C ATOM 347 C HIS A 27 -4.638 3.941 -5.267 1.00 0.00 C ATOM 348 O HIS A 27 -3.544 4.413 -4.956 1.00 0.00 O ATOM 349 CB HIS A 27 -6.276 3.214 -3.521 1.00 0.00 C ATOM 350 CG HIS A 27 -7.536 3.488 -2.759 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.303 2.492 -2.192 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.161 4.653 -2.471 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.346 3.034 -1.589 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.283 4.344 -1.743 1.00 0.00 N ATOM 0 H HIS A 27 -7.834 4.010 -5.256 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.704 5.241 -3.946 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.389 2.279 -4.069 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.457 3.073 -2.815 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.837 5.642 -2.760 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.119 2.497 -1.060 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.958 5.017 -1.380 1.00 0.00 H new ATOM 362 N LEU A 28 -4.796 3.081 -6.267 1.00 0.00 N ATOM 363 CA LEU A 28 -3.668 2.632 -7.076 1.00 0.00 C ATOM 364 C LEU A 28 -3.127 3.770 -7.936 1.00 0.00 C ATOM 365 O LEU A 28 -1.924 4.031 -7.952 1.00 0.00 O ATOM 366 CB LEU A 28 -4.087 1.460 -7.965 1.00 0.00 C ATOM 367 CG LEU A 28 -3.038 0.966 -8.963 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.851 0.358 -8.232 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.650 -0.043 -9.924 1.00 0.00 C ATOM 0 H LEU A 28 -5.694 2.681 -6.537 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.877 2.304 -6.402 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.370 0.626 -7.323 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.979 1.752 -8.520 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.684 1.819 -9.541 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.115 0.012 -8.958 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.398 1.110 -7.586 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.188 -0.484 -7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.890 -0.384 -10.627 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.033 -0.895 -9.362 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.467 0.426 -10.473 1.00 0.00 H new ATOM 381 N ILE A 29 -4.024 4.445 -8.647 1.00 0.00 N ATOM 382 CA ILE A 29 -3.637 5.557 -9.506 1.00 0.00 C ATOM 383 C ILE A 29 -2.884 6.624 -8.718 1.00 0.00 C ATOM 384 O ILE A 29 -2.059 7.349 -9.272 1.00 0.00 O ATOM 385 CB ILE A 29 -4.864 6.201 -10.179 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.648 5.153 -10.970 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.431 7.343 -11.086 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.131 5.442 -11.050 1.00 0.00 C ATOM 0 H ILE A 29 -5.023 4.241 -8.645 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.983 5.149 -10.276 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.515 6.605 -9.404 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.243 5.093 -11.980 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.501 4.176 -10.509 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.309 7.788 -11.555 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.911 8.099 -10.497 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.762 6.961 -11.857 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.624 4.658 -11.625 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.551 5.473 -10.044 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.288 6.404 -11.538 1.00 0.00 H new ATOM 400 N GLN A 30 -3.174 6.711 -7.424 1.00 0.00 N ATOM 401 CA GLN A 30 -2.523 7.688 -6.560 1.00 0.00 C ATOM 402 C GLN A 30 -1.228 7.127 -5.982 1.00 0.00 C ATOM 403 O GLN A 30 -0.402 7.868 -5.447 1.00 0.00 O ATOM 404 CB GLN A 30 -3.462 8.105 -5.427 1.00 0.00 C ATOM 405 CG GLN A 30 -4.495 9.140 -5.844 1.00 0.00 C ATOM 406 CD GLN A 30 -4.995 9.968 -4.676 1.00 0.00 C ATOM 407 OE1 GLN A 30 -5.953 9.594 -3.999 1.00 0.00 O ATOM 408 NE2 GLN A 30 -4.346 11.101 -4.433 1.00 0.00 N ATOM 0 H GLN A 30 -3.855 6.117 -6.951 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.281 8.563 -7.163 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.977 7.222 -5.049 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.870 8.506 -4.604 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.060 9.801 -6.593 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.339 8.636 -6.315 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.557 11.373 -5.020 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.637 11.699 -3.660 1.00 0.00 H new ATOM 417 N HIS A 31 -1.056 5.814 -6.094 1.00 0.00 N ATOM 418 CA HIS A 31 0.139 5.153 -5.582 1.00 0.00 C ATOM 419 C HIS A 31 1.246 5.143 -6.632 1.00 0.00 C ATOM 420 O HIS A 31 2.363 5.588 -6.373 1.00 0.00 O ATOM 421 CB HIS A 31 -0.187 3.721 -5.154 1.00 0.00 C ATOM 422 CG HIS A 31 1.007 2.819 -5.122 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.858 2.735 -4.040 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.491 1.956 -6.046 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.814 1.861 -4.301 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.614 1.374 -5.512 1.00 0.00 N ATOM 0 H HIS A 31 -1.729 5.187 -6.535 1.00 0.00 H new ATOM 0 HA HIS A 31 0.490 5.712 -4.714 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.643 3.741 -4.164 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.927 3.306 -5.838 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.072 1.761 -7.022 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.622 1.591 -3.637 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.199 0.678 -5.975 1.00 0.00 H new ATOM 434 N GLN A 32 0.927 4.631 -7.816 1.00 0.00 N ATOM 435 CA GLN A 32 1.895 4.562 -8.904 1.00 0.00 C ATOM 436 C GLN A 32 2.736 5.833 -8.966 1.00 0.00 C ATOM 437 O GLN A 32 3.857 5.823 -9.475 1.00 0.00 O ATOM 438 CB GLN A 32 1.180 4.344 -10.239 1.00 0.00 C ATOM 439 CG GLN A 32 0.527 2.977 -10.364 1.00 0.00 C ATOM 440 CD GLN A 32 0.209 2.611 -11.800 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.132 3.478 -12.671 1.00 0.00 O ATOM 442 NE2 GLN A 32 0.021 1.322 -12.055 1.00 0.00 N ATOM 0 H GLN A 32 0.006 4.258 -8.046 1.00 0.00 H new ATOM 0 HA GLN A 32 2.558 3.718 -8.713 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.418 5.114 -10.364 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.897 4.470 -11.050 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.189 2.222 -9.939 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.392 2.962 -9.777 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.094 0.637 -11.303 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.197 1.016 -13.003 1.00 0.00 H new ATOM 451 N ARG A 33 2.188 6.925 -8.444 1.00 0.00 N ATOM 452 CA ARG A 33 2.887 8.205 -8.442 1.00 0.00 C ATOM 453 C ARG A 33 4.203 8.103 -7.676 1.00 0.00 C ATOM 454 O ARG A 33 5.236 8.594 -8.131 1.00 0.00 O ATOM 455 CB ARG A 33 2.006 9.290 -7.821 1.00 0.00 C ATOM 456 CG ARG A 33 1.016 9.903 -8.797 1.00 0.00 C ATOM 457 CD ARG A 33 0.527 11.261 -8.317 1.00 0.00 C ATOM 458 NE ARG A 33 1.403 12.344 -8.753 1.00 0.00 N ATOM 459 CZ ARG A 33 1.372 12.868 -9.974 1.00 0.00 C ATOM 460 NH1 ARG A 33 0.513 12.410 -10.873 1.00 0.00 N ATOM 461 NH2 ARG A 33 2.202 13.852 -10.296 1.00 0.00 N ATOM 0 H ARG A 33 1.262 6.949 -8.017 1.00 0.00 H new ATOM 0 HA ARG A 33 3.107 8.473 -9.475 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.458 8.864 -6.980 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.643 10.078 -7.420 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.486 10.009 -9.775 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.166 9.233 -8.923 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.481 11.437 -8.693 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.466 11.260 -7.229 1.00 0.00 H new ATOM 0 HE ARG A 33 2.076 12.719 -8.084 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.126 11.654 -10.629 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.491 12.814 -11.809 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.864 14.207 -9.606 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.178 14.254 -11.233 1.00 0.00 H new ATOM 475 N ILE A 34 4.157 7.463 -6.512 1.00 0.00 N ATOM 476 CA ILE A 34 5.345 7.297 -5.684 1.00 0.00 C ATOM 477 C ILE A 34 6.519 6.776 -6.506 1.00 0.00 C ATOM 478 O ILE A 34 7.675 6.886 -6.097 1.00 0.00 O ATOM 479 CB ILE A 34 5.085 6.332 -4.513 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.079 4.885 -5.008 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.767 6.670 -3.831 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.223 3.866 -3.898 1.00 0.00 C ATOM 0 H ILE A 34 3.310 7.051 -6.121 1.00 0.00 H new ATOM 0 HA ILE A 34 5.591 8.281 -5.285 1.00 0.00 H new ATOM 0 HB ILE A 34 5.888 6.443 -3.784 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.149 4.697 -5.545 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.892 4.750 -5.722 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.597 5.979 -3.005 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.806 7.690 -3.449 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.952 6.583 -4.550 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.211 2.862 -4.322 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.166 4.028 -3.376 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.396 3.974 -3.196 1.00 0.00 H new ATOM 494 N HIS A 35 6.215 6.209 -7.670 1.00 0.00 N ATOM 495 CA HIS A 35 7.245 5.672 -8.551 1.00 0.00 C ATOM 496 C HIS A 35 7.713 6.730 -9.547 1.00 0.00 C ATOM 497 O HIS A 35 8.851 7.196 -9.485 1.00 0.00 O ATOM 498 CB HIS A 35 6.718 4.448 -9.300 1.00 0.00 C ATOM 499 CG HIS A 35 6.421 3.282 -8.408 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.359 2.720 -7.567 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.282 2.574 -8.226 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.810 1.714 -6.909 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.550 1.605 -7.290 1.00 0.00 N ATOM 0 H HIS A 35 5.264 6.110 -8.024 1.00 0.00 H new ATOM 0 HA HIS A 35 8.095 5.374 -7.937 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.811 4.724 -9.838 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.452 4.146 -10.047 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.338 2.740 -8.724 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.307 1.088 -6.183 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.884 0.914 -6.945 1.00 0.00 H new