USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 315 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 7 ASN : amide:sc= -0.0452 K(o=-0.22,f=-0.83) USER MOD Set 1.2: A 42 ASN : amide:sc= -0.176 K(o=-0.22,f=-1.2!) USER MOD Set 2.1: A 9 TYR OH : rot -10:sc= 2.11 USER MOD Set 2.2: A 40 LYS NZ :NH3+ -163:sc= -1.51! (180deg=-2.75!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.6! C(o=-1.6!,f=-3.4!) USER MOD Single : A 22 THR OG1 : rot -140:sc= -1.11 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 26 CYS SG : rot 59:sc= -1.05! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.245 F(o=-1.5,f=-0.24) USER MOD Single : A 29 GLN :FLIP amide:sc= -23.5! C(o=-24!,f=-23!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 151:sc= 0.36 (180deg=-0.0378) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0081) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -8.038 11.957 1.646 1.00 0.00 N ATOM 2 CA GLY A 6 -7.205 11.041 2.473 1.00 0.00 C ATOM 3 C GLY A 6 -7.894 9.681 2.583 1.00 0.00 C ATOM 4 O GLY A 6 -8.790 9.497 3.381 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.219 10.925 2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.055 11.466 3.466 1.00 0.00 H new ATOM 8 N ASN A 7 -7.495 8.724 1.785 1.00 0.00 N ATOM 9 CA ASN A 7 -8.145 7.398 1.858 1.00 0.00 C ATOM 10 C ASN A 7 -7.232 6.398 2.553 1.00 0.00 C ATOM 11 O ASN A 7 -6.051 6.610 2.683 1.00 0.00 O ATOM 12 CB ASN A 7 -8.426 6.885 0.457 1.00 0.00 C ATOM 13 CG ASN A 7 -9.275 7.900 -0.310 1.00 0.00 C ATOM 14 OD1 ASN A 7 -8.822 8.483 -1.275 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.498 8.137 0.080 1.00 0.00 N ATOM 0 H ASN A 7 -6.751 8.810 1.093 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.074 7.505 2.418 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.488 6.710 -0.070 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.946 5.928 0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.073 8.811 -0.425 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.879 7.648 0.890 1.00 0.00 H new ATOM 22 N PHE A 8 -7.772 5.287 2.959 1.00 0.00 N ATOM 23 CA PHE A 8 -6.937 4.244 3.617 1.00 0.00 C ATOM 24 C PHE A 8 -6.631 3.174 2.576 1.00 0.00 C ATOM 25 O PHE A 8 -7.461 2.864 1.745 1.00 0.00 O ATOM 26 CB PHE A 8 -7.705 3.626 4.788 1.00 0.00 C ATOM 27 CG PHE A 8 -7.921 4.667 5.862 1.00 0.00 C ATOM 28 CD1 PHE A 8 -8.811 5.726 5.644 1.00 0.00 C ATOM 29 CD2 PHE A 8 -7.235 4.570 7.079 1.00 0.00 C ATOM 30 CE1 PHE A 8 -9.015 6.687 6.642 1.00 0.00 C ATOM 31 CE2 PHE A 8 -7.438 5.531 8.077 1.00 0.00 C ATOM 32 CZ PHE A 8 -8.328 6.588 7.858 1.00 0.00 C ATOM 0 H PHE A 8 -8.760 5.053 2.864 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.014 4.678 4.002 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.665 3.241 4.443 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.150 2.781 5.194 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -9.340 5.802 4.706 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.549 3.753 7.248 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.702 7.504 6.474 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.908 5.456 9.015 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.485 7.329 8.628 1.00 0.00 H new ATOM 42 N TYR A 9 -5.450 2.620 2.575 1.00 0.00 N ATOM 43 CA TYR A 9 -5.154 1.601 1.530 1.00 0.00 C ATOM 44 C TYR A 9 -4.297 0.455 2.057 1.00 0.00 C ATOM 45 O TYR A 9 -3.109 0.606 2.246 1.00 0.00 O ATOM 46 CB TYR A 9 -4.397 2.258 0.385 1.00 0.00 C ATOM 47 CG TYR A 9 -5.105 1.961 -0.899 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.253 0.637 -1.285 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.598 2.993 -1.706 1.00 0.00 C ATOM 50 CE1 TYR A 9 -5.894 0.331 -2.475 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.242 2.686 -2.909 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.391 1.350 -3.294 1.00 0.00 C ATOM 53 OH TYR A 9 -7.023 1.039 -4.481 1.00 0.00 O ATOM 0 H TYR A 9 -4.696 2.821 3.232 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.111 1.196 1.202 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.337 3.335 0.542 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.374 1.884 0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.869 -0.155 -0.659 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.482 4.022 -1.401 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.010 -0.701 -2.772 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.623 3.477 -3.538 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.899 0.087 -4.678 1.00 0.00 H new ATOM 63 N ALA A 10 -4.866 -0.713 2.218 1.00 0.00 N ATOM 64 CA ALA A 10 -4.037 -1.871 2.654 1.00 0.00 C ATOM 65 C ALA A 10 -3.348 -2.378 1.393 1.00 0.00 C ATOM 66 O ALA A 10 -3.923 -3.097 0.605 1.00 0.00 O ATOM 67 CB ALA A 10 -4.928 -2.964 3.248 1.00 0.00 C ATOM 0 H ALA A 10 -5.855 -0.911 2.068 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.317 -1.588 3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.311 -3.805 3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.467 -2.567 4.108 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.642 -3.300 2.496 1.00 0.00 H new ATOM 73 N VAL A 11 -2.150 -1.932 1.152 1.00 0.00 N ATOM 74 CA VAL A 11 -1.464 -2.304 -0.117 1.00 0.00 C ATOM 75 C VAL A 11 -0.224 -3.164 0.101 1.00 0.00 C ATOM 76 O VAL A 11 0.418 -3.112 1.130 1.00 0.00 O ATOM 77 CB VAL A 11 -1.029 -1.009 -0.782 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.441 -1.310 -2.147 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.235 -0.089 -0.926 1.00 0.00 C ATOM 0 H VAL A 11 -1.615 -1.327 1.776 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.158 -2.888 -0.722 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.272 -0.518 -0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.130 -0.380 -2.622 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.422 -1.967 -2.035 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.192 -1.800 -2.767 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.928 0.842 -1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.994 -0.577 -1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.647 0.127 0.060 1.00 0.00 H new ATOM 89 N ARG A 12 0.130 -3.943 -0.895 1.00 0.00 N ATOM 90 CA ARG A 12 1.350 -4.787 -0.775 1.00 0.00 C ATOM 91 C ARG A 12 2.052 -4.939 -2.138 1.00 0.00 C ATOM 92 O ARG A 12 3.196 -5.337 -2.205 1.00 0.00 O ATOM 93 CB ARG A 12 0.968 -6.170 -0.231 1.00 0.00 C ATOM 94 CG ARG A 12 2.192 -7.092 -0.243 1.00 0.00 C ATOM 95 CD ARG A 12 1.758 -8.527 0.066 1.00 0.00 C ATOM 96 NE ARG A 12 1.687 -8.720 1.543 1.00 0.00 N ATOM 97 CZ ARG A 12 0.671 -9.345 2.071 1.00 0.00 C ATOM 98 NH1 ARG A 12 0.533 -10.632 1.892 1.00 0.00 N ATOM 99 NH2 ARG A 12 -0.207 -8.686 2.775 1.00 0.00 N ATOM 0 H ARG A 12 -0.373 -4.027 -1.778 1.00 0.00 H new ATOM 0 HA ARG A 12 2.041 -4.299 -0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.582 -6.077 0.784 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.171 -6.601 -0.837 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.681 -7.051 -1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.921 -6.755 0.494 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.786 -8.729 -0.385 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.464 -9.233 -0.370 1.00 0.00 H new ATOM 0 HE ARG A 12 2.433 -8.363 2.140 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.219 -11.147 1.340 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.261 -11.122 2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.100 -7.681 2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.001 -9.175 3.187 1.00 0.00 H new ATOM 195 N GLY A 18 1.372 -2.542 3.595 1.00 0.00 N ATOM 196 CA GLY A 18 1.075 -1.565 4.678 1.00 0.00 C ATOM 197 C GLY A 18 -0.197 -0.795 4.339 1.00 0.00 C ATOM 198 O GLY A 18 -0.637 -0.769 3.206 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.954 -2.086 5.628 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.910 -0.874 4.797 1.00 0.00 H new ATOM 202 N ILE A 19 -0.801 -0.175 5.314 1.00 0.00 N ATOM 203 CA ILE A 19 -2.043 0.576 5.046 1.00 0.00 C ATOM 204 C ILE A 19 -1.762 2.075 4.996 1.00 0.00 C ATOM 205 O ILE A 19 -1.282 2.660 5.946 1.00 0.00 O ATOM 206 CB ILE A 19 -3.070 0.295 6.140 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.052 -1.197 6.477 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.459 0.698 5.639 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.293 -1.558 7.294 1.00 0.00 C ATOM 0 H ILE A 19 -0.483 -0.160 6.283 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.436 0.254 4.082 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.828 0.869 7.035 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.025 -1.786 5.560 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.151 -1.441 7.040 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.198 0.500 6.416 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.464 1.761 5.396 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.706 0.121 4.748 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.276 -2.622 7.531 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.301 -0.980 8.218 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.188 -1.330 6.716 1.00 0.00 H new ATOM 221 N TYR A 20 -2.081 2.708 3.904 1.00 0.00 N ATOM 222 CA TYR A 20 -1.856 4.175 3.808 1.00 0.00 C ATOM 223 C TYR A 20 -3.103 4.888 4.291 1.00 0.00 C ATOM 224 O TYR A 20 -4.081 4.271 4.672 1.00 0.00 O ATOM 225 CB TYR A 20 -1.633 4.589 2.366 1.00 0.00 C ATOM 226 CG TYR A 20 -0.540 3.750 1.743 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.793 3.935 2.130 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.858 2.792 0.776 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.805 3.161 1.546 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.150 2.019 0.188 1.00 0.00 C ATOM 231 CZ TYR A 20 1.483 2.202 0.573 1.00 0.00 C ATOM 232 OH TYR A 20 2.480 1.441 -0.002 1.00 0.00 O ATOM 0 H TYR A 20 -2.487 2.274 3.075 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.982 4.432 4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.557 4.473 1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.362 5.644 2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.041 4.674 2.878 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.887 2.647 0.481 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.833 3.303 1.845 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.100 1.283 -0.561 1.00 0.00 H new ATOM 0 HH TYR A 20 2.086 0.825 -0.655 1.00 0.00 H new ATOM 242 N ASN A 21 -3.073 6.183 4.277 1.00 0.00 N ATOM 243 CA ASN A 21 -4.230 6.959 4.737 1.00 0.00 C ATOM 244 C ASN A 21 -4.136 8.352 4.125 1.00 0.00 C ATOM 245 O ASN A 21 -3.961 9.337 4.815 1.00 0.00 O ATOM 246 CB ASN A 21 -4.109 7.025 6.234 1.00 0.00 C ATOM 247 CG ASN A 21 -5.029 8.111 6.799 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.996 8.492 6.170 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.765 8.630 7.966 1.00 0.00 N ATOM 0 H ASN A 21 -2.280 6.740 3.960 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.185 6.519 4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.367 6.059 6.669 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.076 7.234 6.512 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.370 9.355 8.350 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.953 8.310 8.494 1.00 0.00 H new ATOM 256 N THR A 22 -4.224 8.439 2.827 1.00 0.00 N ATOM 257 CA THR A 22 -4.111 9.755 2.168 1.00 0.00 C ATOM 258 C THR A 22 -4.714 9.692 0.775 1.00 0.00 C ATOM 259 O THR A 22 -4.860 8.634 0.200 1.00 0.00 O ATOM 260 CB THR A 22 -2.635 10.123 2.027 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.874 9.426 3.001 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.457 11.625 2.209 1.00 0.00 C ATOM 0 H THR A 22 -4.370 7.649 2.199 1.00 0.00 H new ATOM 0 HA THR A 22 -4.638 10.495 2.770 1.00 0.00 H new ATOM 0 HB THR A 22 -2.288 9.842 1.033 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.183 10.019 3.362 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.402 11.881 2.107 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.034 12.154 1.451 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.807 11.916 3.199 1.00 0.00 H new ATOM 270 N TRP A 23 -5.030 10.816 0.209 1.00 0.00 N ATOM 271 CA TRP A 23 -5.551 10.811 -1.175 1.00 0.00 C ATOM 272 C TRP A 23 -4.332 10.676 -2.079 1.00 0.00 C ATOM 273 O TRP A 23 -4.254 9.822 -2.939 1.00 0.00 O ATOM 274 CB TRP A 23 -6.268 12.121 -1.474 1.00 0.00 C ATOM 275 CG TRP A 23 -6.461 12.252 -2.952 1.00 0.00 C ATOM 276 CD1 TRP A 23 -6.217 13.369 -3.675 1.00 0.00 C ATOM 277 CD2 TRP A 23 -6.924 11.245 -3.897 1.00 0.00 C ATOM 278 NE1 TRP A 23 -6.499 13.110 -5.005 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.940 11.814 -5.192 1.00 0.00 C ATOM 280 CE3 TRP A 23 -7.329 9.906 -3.755 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -7.341 11.080 -6.308 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.734 9.164 -4.876 1.00 0.00 C ATOM 283 CH2 TRP A 23 -7.740 9.749 -6.150 1.00 0.00 C ATOM 0 H TRP A 23 -4.950 11.735 0.644 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.264 10.001 -1.328 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.232 12.146 -0.966 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.687 12.962 -1.095 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.861 14.309 -3.279 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.394 13.793 -5.756 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.329 9.446 -2.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.343 11.536 -7.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.043 8.136 -4.756 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.052 9.173 -7.008 1.00 0.00 H new ATOM 294 N ASN A 24 -3.369 11.534 -1.857 1.00 0.00 N ATOM 295 CA ASN A 24 -2.126 11.505 -2.655 1.00 0.00 C ATOM 296 C ASN A 24 -1.448 10.153 -2.473 1.00 0.00 C ATOM 297 O ASN A 24 -1.200 9.439 -3.424 1.00 0.00 O ATOM 298 CB ASN A 24 -1.187 12.622 -2.181 1.00 0.00 C ATOM 299 CG ASN A 24 0.233 12.357 -2.689 1.00 0.00 C ATOM 300 OD1 ASN A 24 1.038 11.765 -1.998 1.00 0.00 O ATOM 301 ND2 ASN A 24 0.577 12.774 -3.878 1.00 0.00 N ATOM 0 H ASN A 24 -3.401 12.262 -1.143 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.361 11.657 -3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.540 13.586 -2.547 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.190 12.674 -1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.521 12.602 -4.225 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.098 13.271 -4.459 1.00 0.00 H new ATOM 308 N GLU A 25 -1.151 9.789 -1.257 1.00 0.00 N ATOM 309 CA GLU A 25 -0.498 8.482 -1.025 1.00 0.00 C ATOM 310 C GLU A 25 -1.283 7.403 -1.759 1.00 0.00 C ATOM 311 O GLU A 25 -0.732 6.598 -2.467 1.00 0.00 O ATOM 312 CB GLU A 25 -0.498 8.160 0.469 1.00 0.00 C ATOM 313 CG GLU A 25 0.404 9.140 1.220 1.00 0.00 C ATOM 314 CD GLU A 25 1.715 9.338 0.452 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.202 8.370 -0.107 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.207 10.454 0.439 1.00 0.00 O ATOM 0 H GLU A 25 -1.334 10.342 -0.419 1.00 0.00 H new ATOM 0 HA GLU A 25 0.529 8.520 -1.389 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.514 8.216 0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.151 7.139 0.629 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.105 10.096 1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.613 8.762 2.221 1.00 0.00 H new ATOM 323 N CYS A 26 -2.576 7.394 -1.600 1.00 0.00 N ATOM 324 CA CYS A 26 -3.409 6.369 -2.277 1.00 0.00 C ATOM 325 C CYS A 26 -3.004 6.267 -3.735 1.00 0.00 C ATOM 326 O CYS A 26 -2.219 5.429 -4.131 1.00 0.00 O ATOM 327 CB CYS A 26 -4.879 6.778 -2.147 1.00 0.00 C ATOM 328 SG CYS A 26 -5.896 5.859 -3.331 1.00 0.00 S ATOM 0 H CYS A 26 -3.093 8.059 -1.025 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.265 5.392 -1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.228 6.587 -1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.982 7.849 -2.323 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.776 4.584 -3.109 1.00 0.00 H new ATOM 334 N LYS A 27 -3.531 7.127 -4.521 1.00 0.00 N ATOM 335 CA LYS A 27 -3.210 7.147 -5.955 1.00 0.00 C ATOM 336 C LYS A 27 -1.693 7.076 -6.153 1.00 0.00 C ATOM 337 O LYS A 27 -1.211 6.673 -7.190 1.00 0.00 O ATOM 338 CB LYS A 27 -3.745 8.467 -6.458 1.00 0.00 C ATOM 339 CG LYS A 27 -5.094 8.256 -7.151 1.00 0.00 C ATOM 340 CD LYS A 27 -5.308 9.357 -8.192 1.00 0.00 C ATOM 341 CE LYS A 27 -5.413 8.734 -9.585 1.00 0.00 C ATOM 342 NZ LYS A 27 -5.544 9.812 -10.604 1.00 0.00 N ATOM 0 H LYS A 27 -4.194 7.843 -4.224 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.644 6.301 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.859 9.163 -5.627 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.036 8.915 -7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.120 7.277 -7.630 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.899 8.273 -6.417 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.215 9.916 -7.963 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.481 10.066 -8.161 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.530 8.129 -9.792 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.274 8.068 -9.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.615 9.388 -11.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.399 10.371 -10.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.709 10.431 -10.564 1.00 0.00 H new ATOM 356 N ASN A 28 -0.935 7.456 -5.162 1.00 0.00 N ATOM 357 CA ASN A 28 0.546 7.406 -5.295 1.00 0.00 C ATOM 358 C ASN A 28 0.995 5.947 -5.281 1.00 0.00 C ATOM 359 O ASN A 28 1.830 5.531 -6.059 1.00 0.00 O ATOM 360 CB ASN A 28 1.182 8.147 -4.118 1.00 0.00 C ATOM 361 CG ASN A 28 2.696 8.235 -4.315 1.00 0.00 C ATOM 362 OD1 ASN A 28 3.419 7.154 -4.209 1.00 0.00 O flip ATOM 363 ND2 ASN A 28 3.228 9.298 -4.564 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.279 7.799 -4.265 1.00 0.00 H new ATOM 0 HA ASN A 28 0.853 7.877 -6.229 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.758 9.148 -4.036 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.957 7.628 -3.186 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.664 10.144 -4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.239 9.345 -4.690 1.00 0.00 H new ATOM 370 N GLN A 29 0.437 5.168 -4.398 1.00 0.00 N ATOM 371 CA GLN A 29 0.818 3.732 -4.325 1.00 0.00 C ATOM 372 C GLN A 29 0.151 2.975 -5.473 1.00 0.00 C ATOM 373 O GLN A 29 0.638 1.958 -5.923 1.00 0.00 O ATOM 374 CB GLN A 29 0.354 3.117 -2.998 1.00 0.00 C ATOM 375 CG GLN A 29 0.256 4.181 -1.899 1.00 0.00 C ATOM 376 CD GLN A 29 -1.209 4.331 -1.492 1.00 0.00 C ATOM 377 OE1 GLN A 29 -1.511 5.061 -0.453 1.00 0.00 O flip ATOM 378 NE2 GLN A 29 -2.085 3.771 -2.121 1.00 0.00 N flip ATOM 0 H GLN A 29 -0.268 5.465 -3.723 1.00 0.00 H new ATOM 0 HA GLN A 29 1.903 3.656 -4.395 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.617 2.641 -3.135 1.00 0.00 H new ATOM 0 HB3 GLN A 29 1.051 2.337 -2.692 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.860 3.892 -1.039 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.648 5.133 -2.258 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.846 3.201 -2.932 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.060 3.871 -1.838 1.00 0.00 H new ATOM 387 N VAL A 30 -0.971 3.453 -5.935 1.00 0.00 N ATOM 388 CA VAL A 30 -1.677 2.745 -7.038 1.00 0.00 C ATOM 389 C VAL A 30 -2.400 3.752 -7.939 1.00 0.00 C ATOM 390 O VAL A 30 -3.548 4.086 -7.717 1.00 0.00 O ATOM 391 CB VAL A 30 -2.693 1.775 -6.430 1.00 0.00 C ATOM 392 CG1 VAL A 30 -1.958 0.658 -5.679 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.584 2.529 -5.448 1.00 0.00 C ATOM 0 H VAL A 30 -1.428 4.300 -5.598 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.952 2.198 -7.641 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.298 1.342 -7.227 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.685 -0.030 -5.248 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.313 0.117 -6.372 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.353 1.092 -4.883 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.309 1.841 -5.013 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.971 2.959 -4.656 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.110 3.327 -5.973 1.00 0.00 H new ATOM 403 N ASP A 31 -1.740 4.228 -8.962 1.00 0.00 N ATOM 404 CA ASP A 31 -2.389 5.202 -9.889 1.00 0.00 C ATOM 405 C ASP A 31 -2.586 4.542 -11.249 1.00 0.00 C ATOM 406 O ASP A 31 -3.678 4.485 -11.781 1.00 0.00 O ATOM 407 CB ASP A 31 -1.497 6.441 -10.045 1.00 0.00 C ATOM 408 CG ASP A 31 -1.926 7.244 -11.276 1.00 0.00 C ATOM 409 OD1 ASP A 31 -3.055 7.704 -11.295 1.00 0.00 O ATOM 410 OD2 ASP A 31 -1.116 7.387 -12.179 1.00 0.00 O ATOM 0 H ASP A 31 -0.778 3.984 -9.196 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.354 5.505 -9.483 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.566 7.063 -9.153 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.454 6.139 -10.143 1.00 0.00 H new ATOM 415 N GLY A 32 -1.530 4.046 -11.806 1.00 0.00 N ATOM 416 CA GLY A 32 -1.620 3.381 -13.136 1.00 0.00 C ATOM 417 C GLY A 32 -1.490 1.869 -12.957 1.00 0.00 C ATOM 418 O GLY A 32 -0.661 1.228 -13.573 1.00 0.00 O ATOM 0 H GLY A 32 -0.595 4.069 -11.398 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.571 3.622 -13.612 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.832 3.750 -13.793 1.00 0.00 H new ATOM 422 N TYR A 33 -2.306 1.293 -12.119 1.00 0.00 N ATOM 423 CA TYR A 33 -2.237 -0.169 -11.903 1.00 0.00 C ATOM 424 C TYR A 33 -3.622 -0.780 -12.129 1.00 0.00 C ATOM 425 O TYR A 33 -4.444 -0.833 -11.236 1.00 0.00 O ATOM 426 CB TYR A 33 -1.770 -0.457 -10.475 1.00 0.00 C ATOM 427 CG TYR A 33 -0.465 0.256 -10.215 1.00 0.00 C ATOM 428 CD1 TYR A 33 -0.419 1.655 -10.208 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.699 -0.483 -9.978 1.00 0.00 C ATOM 430 CE1 TYR A 33 0.792 2.314 -9.964 1.00 0.00 C ATOM 431 CE2 TYR A 33 1.910 0.175 -9.734 1.00 0.00 C ATOM 432 CZ TYR A 33 1.956 1.574 -9.728 1.00 0.00 C ATOM 433 OH TYR A 33 3.150 2.222 -9.488 1.00 0.00 O ATOM 0 H TYR A 33 -3.019 1.779 -11.575 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.528 -0.609 -12.605 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.525 -0.127 -9.761 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.644 -1.530 -10.332 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.317 2.226 -10.391 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.663 -1.562 -9.983 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.828 3.393 -9.958 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.808 -0.396 -9.551 1.00 0.00 H new ATOM 0 HH TYR A 33 3.858 1.560 -9.343 1.00 0.00 H new ATOM 443 N GLY A 34 -3.885 -1.235 -13.323 1.00 0.00 N ATOM 444 CA GLY A 34 -5.215 -1.836 -13.621 1.00 0.00 C ATOM 445 C GLY A 34 -5.305 -3.241 -13.023 1.00 0.00 C ATOM 446 O GLY A 34 -6.292 -3.932 -13.185 1.00 0.00 O ATOM 0 H GLY A 34 -3.234 -1.216 -14.108 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.006 -1.207 -13.212 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.369 -1.881 -14.699 1.00 0.00 H new ATOM 450 N GLY A 35 -4.284 -3.674 -12.341 1.00 0.00 N ATOM 451 CA GLY A 35 -4.319 -5.039 -11.743 1.00 0.00 C ATOM 452 C GLY A 35 -3.402 -5.096 -10.520 1.00 0.00 C ATOM 453 O GLY A 35 -2.984 -6.156 -10.097 1.00 0.00 O ATOM 0 H GLY A 35 -3.429 -3.145 -12.171 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.339 -5.293 -11.455 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.002 -5.777 -12.480 1.00 0.00 H new ATOM 457 N ALA A 36 -3.085 -3.969 -9.944 1.00 0.00 N ATOM 458 CA ALA A 36 -2.196 -3.973 -8.749 1.00 0.00 C ATOM 459 C ALA A 36 -2.884 -4.692 -7.603 1.00 0.00 C ATOM 460 O ALA A 36 -4.094 -4.716 -7.508 1.00 0.00 O ATOM 461 CB ALA A 36 -1.928 -2.543 -8.288 1.00 0.00 C ATOM 0 H ALA A 36 -3.402 -3.049 -10.248 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.264 -4.469 -9.020 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.277 -2.558 -7.414 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.444 -1.987 -9.091 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.871 -2.061 -8.030 1.00 0.00 H new ATOM 467 N ILE A 37 -2.126 -5.228 -6.695 1.00 0.00 N ATOM 468 CA ILE A 37 -2.762 -5.879 -5.532 1.00 0.00 C ATOM 469 C ILE A 37 -3.059 -4.782 -4.529 1.00 0.00 C ATOM 470 O ILE A 37 -2.209 -3.967 -4.229 1.00 0.00 O ATOM 471 CB ILE A 37 -1.828 -6.920 -4.893 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.678 -8.067 -4.350 1.00 0.00 C ATOM 473 CG2 ILE A 37 -1.041 -6.297 -3.737 1.00 0.00 C ATOM 474 CD1 ILE A 37 -3.725 -7.498 -3.388 1.00 0.00 C ATOM 0 H ILE A 37 -1.106 -5.243 -6.709 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.666 -6.402 -5.843 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.125 -7.280 -5.644 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.166 -8.595 -5.169 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.048 -8.792 -3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.385 -7.048 -3.297 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.442 -5.466 -4.111 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.735 -5.932 -2.980 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.337 -8.310 -2.995 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.224 -6.990 -2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.360 -6.789 -3.919 1.00 0.00 H new ATOM 486 N TYR A 38 -4.225 -4.748 -3.995 1.00 0.00 N ATOM 487 CA TYR A 38 -4.500 -3.689 -3.011 1.00 0.00 C ATOM 488 C TYR A 38 -5.873 -3.855 -2.371 1.00 0.00 C ATOM 489 O TYR A 38 -6.849 -4.194 -3.010 1.00 0.00 O ATOM 490 CB TYR A 38 -4.385 -2.333 -3.698 1.00 0.00 C ATOM 491 CG TYR A 38 -5.508 -2.112 -4.699 1.00 0.00 C ATOM 492 CD1 TYR A 38 -6.840 -1.981 -4.274 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.203 -2.001 -6.060 1.00 0.00 C ATOM 494 CE1 TYR A 38 -7.857 -1.739 -5.202 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.221 -1.767 -6.992 1.00 0.00 C ATOM 496 CZ TYR A 38 -7.548 -1.633 -6.564 1.00 0.00 C ATOM 497 OH TYR A 38 -8.549 -1.394 -7.482 1.00 0.00 O ATOM 0 H TYR A 38 -4.991 -5.393 -4.189 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.767 -3.759 -2.208 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.405 -1.542 -2.948 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.424 -2.264 -4.208 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.080 -2.068 -3.225 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.180 -2.096 -6.392 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.879 -1.634 -4.869 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.983 -1.690 -8.043 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.163 -1.348 -8.382 1.00 0.00 H new ATOM 507 N LYS A 39 -5.937 -3.593 -1.099 1.00 0.00 N ATOM 508 CA LYS A 39 -7.216 -3.691 -0.363 1.00 0.00 C ATOM 509 C LYS A 39 -7.623 -2.275 0.039 1.00 0.00 C ATOM 510 O LYS A 39 -7.442 -1.854 1.168 1.00 0.00 O ATOM 511 CB LYS A 39 -7.022 -4.554 0.886 1.00 0.00 C ATOM 512 CG LYS A 39 -7.592 -5.952 0.636 1.00 0.00 C ATOM 513 CD LYS A 39 -6.966 -6.543 -0.630 1.00 0.00 C ATOM 514 CE LYS A 39 -6.666 -8.025 -0.402 1.00 0.00 C ATOM 515 NZ LYS A 39 -7.736 -8.853 -1.028 1.00 0.00 N ATOM 0 H LYS A 39 -5.139 -3.310 -0.530 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.988 -4.148 -0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.963 -4.621 1.133 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.520 -4.094 1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.387 -6.597 1.490 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.675 -5.900 0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.644 -6.423 -1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.049 -6.009 -0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.697 -8.280 -0.830 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.608 -8.235 0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.341 -9.771 -1.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.503 -9.006 -0.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.112 -8.361 -1.863 1.00 0.00 H new ATOM 529 N LYS A 40 -8.146 -1.529 -0.893 1.00 0.00 N ATOM 530 CA LYS A 40 -8.553 -0.132 -0.597 1.00 0.00 C ATOM 531 C LYS A 40 -9.436 -0.124 0.644 1.00 0.00 C ATOM 532 O LYS A 40 -10.172 -1.054 0.902 1.00 0.00 O ATOM 533 CB LYS A 40 -9.320 0.419 -1.795 1.00 0.00 C ATOM 534 CG LYS A 40 -9.795 1.847 -1.530 1.00 0.00 C ATOM 535 CD LYS A 40 -8.625 2.722 -1.072 1.00 0.00 C ATOM 536 CE LYS A 40 -8.550 3.982 -1.939 1.00 0.00 C ATOM 537 NZ LYS A 40 -8.800 3.628 -3.365 1.00 0.00 N ATOM 0 H LYS A 40 -8.309 -1.831 -1.853 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.677 0.490 -0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.682 0.402 -2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.177 -0.220 -2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -10.237 2.264 -2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.574 1.842 -0.768 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.752 2.997 -0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.691 2.164 -1.144 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.286 4.712 -1.601 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.570 4.447 -1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.472 4.402 -3.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.284 2.757 -3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.819 3.478 -3.512 1.00 0.00 H new ATOM 551 N PHE A 41 -9.359 0.913 1.420 1.00 0.00 N ATOM 552 CA PHE A 41 -10.187 0.969 2.653 1.00 0.00 C ATOM 553 C PHE A 41 -10.382 2.409 3.116 1.00 0.00 C ATOM 554 O PHE A 41 -9.754 3.335 2.634 1.00 0.00 O ATOM 555 CB PHE A 41 -9.521 0.163 3.756 1.00 0.00 C ATOM 556 CG PHE A 41 -10.221 -1.168 3.836 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.600 -1.206 4.054 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.502 -2.356 3.677 1.00 0.00 C ATOM 559 CE1 PHE A 41 -12.266 -2.434 4.113 1.00 0.00 C ATOM 560 CE2 PHE A 41 -10.166 -3.587 3.739 1.00 0.00 C ATOM 561 CZ PHE A 41 -11.549 -3.626 3.956 1.00 0.00 C ATOM 0 H PHE A 41 -8.761 1.723 1.257 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.165 0.545 2.428 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.461 0.026 3.543 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.589 0.689 4.708 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -12.152 -0.286 4.177 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.436 -2.324 3.507 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -13.333 -2.463 4.280 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -9.612 -4.506 3.620 1.00 0.00 H new ATOM 0 HZ PHE A 41 -12.062 -4.575 4.002 1.00 0.00 H new ATOM 571 N ASN A 42 -11.261 2.591 4.057 1.00 0.00 N ATOM 572 CA ASN A 42 -11.537 3.947 4.586 1.00 0.00 C ATOM 573 C ASN A 42 -11.588 3.847 6.103 1.00 0.00 C ATOM 574 O ASN A 42 -12.322 4.547 6.770 1.00 0.00 O ATOM 575 CB ASN A 42 -12.891 4.405 4.057 1.00 0.00 C ATOM 576 CG ASN A 42 -12.689 5.422 2.933 1.00 0.00 C ATOM 577 OD1 ASN A 42 -11.649 5.454 2.306 1.00 0.00 O ATOM 578 ND2 ASN A 42 -13.649 6.260 2.648 1.00 0.00 N ATOM 0 H ASN A 42 -11.807 1.845 4.487 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.769 4.657 4.280 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.457 3.549 3.689 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.475 4.850 4.862 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -13.526 6.941 1.899 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -14.522 6.233 3.174 1.00 0.00 H new ATOM 585 N SER A 43 -10.817 2.949 6.640 1.00 0.00 N ATOM 586 CA SER A 43 -10.802 2.744 8.103 1.00 0.00 C ATOM 587 C SER A 43 -9.668 1.785 8.436 1.00 0.00 C ATOM 588 O SER A 43 -9.836 0.584 8.395 1.00 0.00 O ATOM 589 CB SER A 43 -12.132 2.132 8.536 1.00 0.00 C ATOM 590 OG SER A 43 -12.424 2.534 9.869 1.00 0.00 O ATOM 0 H SER A 43 -10.188 2.341 6.116 1.00 0.00 H new ATOM 0 HA SER A 43 -10.657 3.692 8.621 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.929 2.453 7.865 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.082 1.045 8.475 1.00 0.00 H new ATOM 0 HG SER A 43 -13.278 2.144 10.149 1.00 0.00 H new ATOM 596 N TYR A 44 -8.516 2.318 8.745 1.00 0.00 N ATOM 597 CA TYR A 44 -7.332 1.466 9.078 1.00 0.00 C ATOM 598 C TYR A 44 -7.787 0.158 9.733 1.00 0.00 C ATOM 599 O TYR A 44 -7.222 -0.889 9.501 1.00 0.00 O ATOM 600 CB TYR A 44 -6.436 2.233 10.055 1.00 0.00 C ATOM 601 CG TYR A 44 -4.981 1.959 9.751 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.537 0.645 9.565 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.076 3.024 9.663 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.187 0.396 9.291 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.727 2.775 9.390 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.280 1.461 9.203 1.00 0.00 C ATOM 607 OH TYR A 44 -0.949 1.217 8.935 1.00 0.00 O ATOM 0 H TYR A 44 -8.341 3.322 8.782 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.786 1.231 8.164 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.636 3.302 9.981 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.664 1.936 11.079 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.235 -0.176 9.633 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.420 4.038 9.806 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.844 -0.618 9.147 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.029 3.597 9.323 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.460 2.066 8.908 1.00 0.00 H new ATOM 617 N GLU A 45 -8.810 0.215 10.542 1.00 0.00 N ATOM 618 CA GLU A 45 -9.316 -1.015 11.223 1.00 0.00 C ATOM 619 C GLU A 45 -9.767 -2.055 10.193 1.00 0.00 C ATOM 620 O GLU A 45 -9.492 -3.230 10.332 1.00 0.00 O ATOM 621 CB GLU A 45 -10.496 -0.647 12.123 1.00 0.00 C ATOM 622 CG GLU A 45 -10.040 0.371 13.170 1.00 0.00 C ATOM 623 CD GLU A 45 -9.818 -0.334 14.509 1.00 0.00 C ATOM 624 OE1 GLU A 45 -10.317 -1.436 14.666 1.00 0.00 O ATOM 625 OE2 GLU A 45 -9.152 0.240 15.355 1.00 0.00 O ATOM 0 H GLU A 45 -9.323 1.069 10.763 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.510 -1.441 11.821 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.307 -0.232 11.525 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.886 -1.539 12.613 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.119 0.854 12.845 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.789 1.155 13.280 1.00 0.00 H new ATOM 632 N GLN A 46 -10.451 -1.645 9.159 1.00 0.00 N ATOM 633 CA GLN A 46 -10.894 -2.621 8.144 1.00 0.00 C ATOM 634 C GLN A 46 -9.666 -3.087 7.397 1.00 0.00 C ATOM 635 O GLN A 46 -9.371 -4.262 7.310 1.00 0.00 O ATOM 636 CB GLN A 46 -11.872 -1.956 7.177 1.00 0.00 C ATOM 637 CG GLN A 46 -13.121 -1.514 7.937 1.00 0.00 C ATOM 638 CD GLN A 46 -14.366 -2.074 7.246 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.898 -3.087 7.654 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.855 -1.454 6.208 1.00 0.00 N ATOM 0 H GLN A 46 -10.718 -0.677 8.980 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.400 -3.464 8.615 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.401 -1.097 6.700 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.144 -2.651 6.383 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.075 -1.866 8.968 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.171 -0.426 7.973 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.409 -0.603 5.865 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.684 -1.820 5.739 1.00 0.00 H new ATOM 649 N ALA A 47 -8.937 -2.156 6.882 1.00 0.00 N ATOM 650 CA ALA A 47 -7.701 -2.500 6.161 1.00 0.00 C ATOM 651 C ALA A 47 -6.863 -3.423 7.048 1.00 0.00 C ATOM 652 O ALA A 47 -6.422 -4.473 6.631 1.00 0.00 O ATOM 653 CB ALA A 47 -6.937 -1.212 5.856 1.00 0.00 C ATOM 0 H ALA A 47 -9.147 -1.159 6.930 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.925 -3.010 5.224 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.018 -1.452 5.321 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.555 -0.559 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.692 -0.705 6.789 1.00 0.00 H new ATOM 659 N LYS A 48 -6.656 -3.037 8.278 1.00 0.00 N ATOM 660 CA LYS A 48 -5.858 -3.892 9.214 1.00 0.00 C ATOM 661 C LYS A 48 -6.488 -5.282 9.280 1.00 0.00 C ATOM 662 O LYS A 48 -5.888 -6.264 8.893 1.00 0.00 O ATOM 663 CB LYS A 48 -5.848 -3.282 10.619 1.00 0.00 C ATOM 664 CG LYS A 48 -4.409 -3.211 11.133 1.00 0.00 C ATOM 665 CD LYS A 48 -4.103 -1.787 11.605 1.00 0.00 C ATOM 666 CE LYS A 48 -3.403 -1.842 12.963 1.00 0.00 C ATOM 667 NZ LYS A 48 -2.024 -2.381 12.787 1.00 0.00 N ATOM 0 H LYS A 48 -7.004 -2.166 8.679 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.833 -3.956 8.848 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.288 -2.285 10.597 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.457 -3.884 11.293 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.270 -3.915 11.954 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.715 -3.500 10.344 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.470 -1.279 10.877 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.025 -1.211 11.682 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.363 -0.846 13.404 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.967 -2.473 13.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.523 -2.356 13.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.076 -3.362 12.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.510 -1.801 12.093 1.00 0.00 H new ATOM 681 N SER A 49 -7.697 -5.367 9.769 1.00 0.00 N ATOM 682 CA SER A 49 -8.378 -6.688 9.863 1.00 0.00 C ATOM 683 C SER A 49 -8.092 -7.493 8.595 1.00 0.00 C ATOM 684 O SER A 49 -7.898 -8.692 8.638 1.00 0.00 O ATOM 685 CB SER A 49 -9.885 -6.466 10.006 1.00 0.00 C ATOM 686 OG SER A 49 -10.516 -7.702 10.318 1.00 0.00 O ATOM 0 H SER A 49 -8.243 -4.575 10.108 1.00 0.00 H new ATOM 0 HA SER A 49 -8.009 -7.236 10.730 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.084 -5.735 10.790 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.294 -6.060 9.081 1.00 0.00 H new ATOM 0 HG SER A 49 -11.481 -7.562 10.412 1.00 0.00 H new ATOM 692 N PHE A 50 -8.055 -6.838 7.466 1.00 0.00 N ATOM 693 CA PHE A 50 -7.768 -7.558 6.196 1.00 0.00 C ATOM 694 C PHE A 50 -6.272 -7.855 6.114 1.00 0.00 C ATOM 695 O PHE A 50 -5.860 -8.874 5.596 1.00 0.00 O ATOM 696 CB PHE A 50 -8.180 -6.686 5.009 1.00 0.00 C ATOM 697 CG PHE A 50 -8.827 -7.550 3.952 1.00 0.00 C ATOM 698 CD1 PHE A 50 -8.032 -8.275 3.054 1.00 0.00 C ATOM 699 CD2 PHE A 50 -10.221 -7.626 3.869 1.00 0.00 C ATOM 700 CE1 PHE A 50 -8.633 -9.074 2.076 1.00 0.00 C ATOM 701 CE2 PHE A 50 -10.823 -8.424 2.889 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.029 -9.150 1.992 1.00 0.00 C ATOM 0 H PHE A 50 -8.211 -5.835 7.370 1.00 0.00 H new ATOM 0 HA PHE A 50 -8.330 -8.492 6.170 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.874 -5.912 5.336 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.308 -6.179 4.596 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.955 -8.217 3.117 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -10.834 -7.068 4.562 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.020 -9.633 1.385 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -11.900 -8.480 2.825 1.00 0.00 H new ATOM 0 HZ PHE A 50 -10.493 -9.767 1.237 1.00 0.00 H new ATOM 712 N LEU A 51 -5.453 -6.968 6.612 1.00 0.00 N ATOM 713 CA LEU A 51 -3.998 -7.184 6.556 1.00 0.00 C ATOM 714 C LEU A 51 -3.656 -8.563 7.132 1.00 0.00 C ATOM 715 O LEU A 51 -3.027 -9.377 6.484 1.00 0.00 O ATOM 716 CB LEU A 51 -3.307 -6.095 7.380 1.00 0.00 C ATOM 717 CG LEU A 51 -3.490 -4.703 6.744 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.291 -3.824 7.101 1.00 0.00 C ATOM 719 CD2 LEU A 51 -3.583 -4.799 5.222 1.00 0.00 C ATOM 0 H LEU A 51 -5.743 -6.098 7.058 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.657 -7.139 5.522 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.713 -6.090 8.392 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.244 -6.321 7.464 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.415 -4.273 7.129 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.416 -2.838 6.653 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.223 -3.724 8.184 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.378 -4.282 6.721 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.712 -3.802 4.802 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.669 -5.243 4.829 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.435 -5.421 4.948 1.00 0.00 H new ATOM 731 N GLY A 52 -4.066 -8.835 8.343 1.00 0.00 N ATOM 732 CA GLY A 52 -3.764 -10.160 8.948 1.00 0.00 C ATOM 733 C GLY A 52 -3.692 -10.037 10.473 1.00 0.00 C ATOM 734 O GLY A 52 -2.894 -10.688 11.119 1.00 0.00 O ATOM 0 H GLY A 52 -4.596 -8.196 8.936 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.534 -10.880 8.669 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.818 -10.538 8.561 1.00 0.00 H new