USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 374 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 6 SER OG : rot 150:sc= -0.406 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 153:sc= 0.0236 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 49:sc= 1.15 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0256) USER MOD Single : A 56 ASN : amide:sc= -1.43! C(o=-1.4!,f=-3.2!) USER MOD Single : A 57 THR OG1 : rot 30:sc= 0.232 USER MOD Single : A 58 ASN : amide:sc= -2.85! C(o=-2.8!,f=-4.1!) USER MOD Single : A 59 ASN : amide:sc= -1.27 K(o=-1.3,f=-0.21) USER MOD Single : A 63 HIS : no HD1:sc= -5.04! C(o=-5!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLY A 5 6.643 -0.178 9.624 1.00 0.00 N ATOM 72 CA GLY A 5 6.004 0.893 10.447 1.00 0.00 C ATOM 73 C GLY A 5 6.492 2.279 9.997 1.00 0.00 C ATOM 74 O GLY A 5 6.241 3.269 10.661 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.920 0.834 10.353 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.241 0.741 11.500 1.00 0.00 H new ATOM 78 N SER A 6 7.181 2.365 8.882 1.00 0.00 N ATOM 79 CA SER A 6 7.673 3.691 8.403 1.00 0.00 C ATOM 80 C SER A 6 6.623 4.325 7.490 1.00 0.00 C ATOM 81 O SER A 6 5.759 3.649 6.962 1.00 0.00 O ATOM 82 CB SER A 6 8.976 3.500 7.626 1.00 0.00 C ATOM 83 OG SER A 6 9.346 4.731 7.022 1.00 0.00 O ATOM 0 H SER A 6 7.422 1.573 8.286 1.00 0.00 H new ATOM 0 HA SER A 6 7.852 4.343 9.258 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.765 3.158 8.295 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.849 2.731 6.864 1.00 0.00 H new ATOM 0 HG SER A 6 10.322 4.780 6.950 1.00 0.00 H new ATOM 89 N LYS A 7 6.695 5.618 7.295 1.00 0.00 N ATOM 90 CA LYS A 7 5.707 6.304 6.412 1.00 0.00 C ATOM 91 C LYS A 7 6.221 6.285 4.971 1.00 0.00 C ATOM 92 O LYS A 7 7.269 6.830 4.672 1.00 0.00 O ATOM 93 CB LYS A 7 5.530 7.752 6.872 1.00 0.00 C ATOM 94 CG LYS A 7 4.570 7.796 8.063 1.00 0.00 C ATOM 95 CD LYS A 7 3.765 9.096 8.024 1.00 0.00 C ATOM 96 CE LYS A 7 2.477 8.925 8.832 1.00 0.00 C ATOM 97 NZ LYS A 7 1.403 9.772 8.240 1.00 0.00 N ATOM 0 H LYS A 7 7.398 6.228 7.711 1.00 0.00 H new ATOM 0 HA LYS A 7 4.748 5.788 6.466 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.494 8.176 7.153 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.141 8.359 6.055 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.897 6.939 8.033 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.129 7.730 8.996 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.357 9.915 8.433 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.528 9.358 6.993 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.171 7.879 8.832 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.647 9.208 9.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.527 9.656 8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.696 10.770 8.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.235 9.482 7.255 1.00 0.00 H new ATOM 111 N VAL A 8 5.496 5.658 4.080 1.00 0.00 N ATOM 112 CA VAL A 8 5.943 5.598 2.657 1.00 0.00 C ATOM 113 C VAL A 8 4.908 6.275 1.756 1.00 0.00 C ATOM 114 O VAL A 8 3.740 5.937 1.776 1.00 0.00 O ATOM 115 CB VAL A 8 6.125 4.134 2.231 1.00 0.00 C ATOM 116 CG1 VAL A 8 7.178 3.475 3.123 1.00 0.00 C ATOM 117 CG2 VAL A 8 4.800 3.372 2.367 1.00 0.00 C ATOM 0 H VAL A 8 4.614 5.185 4.277 1.00 0.00 H new ATOM 0 HA VAL A 8 6.895 6.121 2.560 1.00 0.00 H new ATOM 0 HB VAL A 8 6.447 4.106 1.190 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.310 2.435 2.823 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.125 4.005 3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.851 3.514 4.162 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.943 2.335 2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.468 3.402 3.405 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.046 3.837 1.731 1.00 0.00 H new ATOM 127 N LYS A 9 5.335 7.220 0.960 1.00 0.00 N ATOM 128 CA LYS A 9 4.389 7.917 0.046 1.00 0.00 C ATOM 129 C LYS A 9 4.142 7.029 -1.172 1.00 0.00 C ATOM 130 O LYS A 9 5.046 6.734 -1.928 1.00 0.00 O ATOM 131 CB LYS A 9 4.997 9.248 -0.406 1.00 0.00 C ATOM 132 CG LYS A 9 3.974 10.020 -1.242 1.00 0.00 C ATOM 133 CD LYS A 9 4.638 11.255 -1.861 1.00 0.00 C ATOM 134 CE LYS A 9 5.043 10.957 -3.310 1.00 0.00 C ATOM 135 NZ LYS A 9 4.696 12.124 -4.170 1.00 0.00 N ATOM 0 H LYS A 9 6.302 7.539 0.905 1.00 0.00 H new ATOM 0 HA LYS A 9 3.449 8.112 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.293 9.838 0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.899 9.068 -0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.574 9.379 -2.027 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.133 10.322 -0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.951 12.101 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.516 11.537 -1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.113 10.755 -3.366 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.531 10.063 -3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.970 11.924 -5.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.671 12.297 -4.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.204 12.967 -3.834 1.00 0.00 H new ATOM 149 N ILE A 10 2.923 6.595 -1.358 1.00 0.00 N ATOM 150 CA ILE A 10 2.605 5.717 -2.521 1.00 0.00 C ATOM 151 C ILE A 10 2.866 6.477 -3.822 1.00 0.00 C ATOM 152 O ILE A 10 2.439 7.605 -3.985 1.00 0.00 O ATOM 153 CB ILE A 10 1.129 5.302 -2.461 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.770 4.740 -1.068 1.00 0.00 C ATOM 155 CG2 ILE A 10 0.862 4.238 -3.526 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.769 3.656 -0.633 1.00 0.00 C ATOM 0 H ILE A 10 2.132 6.812 -0.752 1.00 0.00 H new ATOM 0 HA ILE A 10 3.235 4.828 -2.486 1.00 0.00 H new ATOM 0 HB ILE A 10 0.511 6.181 -2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.765 5.548 -0.337 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.237 4.323 -1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.186 3.940 -3.488 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.087 4.645 -4.512 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.494 3.370 -3.339 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.491 3.279 0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.754 2.838 -1.353 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.771 4.082 -0.589 1.00 0.00 H new ATOM 168 N LEU A 11 3.562 5.867 -4.751 1.00 0.00 N ATOM 169 CA LEU A 11 3.847 6.556 -6.045 1.00 0.00 C ATOM 170 C LEU A 11 3.154 5.828 -7.210 1.00 0.00 C ATOM 171 O LEU A 11 3.318 6.202 -8.356 1.00 0.00 O ATOM 172 CB LEU A 11 5.363 6.583 -6.302 1.00 0.00 C ATOM 173 CG LEU A 11 5.979 7.899 -5.799 1.00 0.00 C ATOM 174 CD1 LEU A 11 5.323 9.097 -6.495 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.779 8.014 -4.287 1.00 0.00 C ATOM 0 H LEU A 11 3.943 4.925 -4.668 1.00 0.00 H new ATOM 0 HA LEU A 11 3.464 7.575 -5.981 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.837 5.739 -5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.558 6.469 -7.368 1.00 0.00 H new ATOM 0 HG LEU A 11 7.044 7.898 -6.029 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.770 10.021 -6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.477 9.022 -7.571 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.254 9.101 -6.281 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.216 8.947 -3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.713 8.003 -4.059 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.265 7.174 -3.791 1.00 0.00 H new ATOM 187 N ARG A 12 2.386 4.796 -6.936 1.00 0.00 N ATOM 188 CA ARG A 12 1.696 4.063 -8.039 1.00 0.00 C ATOM 189 C ARG A 12 0.723 5.010 -8.747 1.00 0.00 C ATOM 190 O ARG A 12 -0.181 5.550 -8.140 1.00 0.00 O ATOM 191 CB ARG A 12 0.925 2.877 -7.453 1.00 0.00 C ATOM 192 CG ARG A 12 0.845 1.754 -8.489 1.00 0.00 C ATOM 193 CD ARG A 12 -0.157 2.134 -9.581 1.00 0.00 C ATOM 194 NE ARG A 12 -0.351 0.978 -10.500 1.00 0.00 N ATOM 195 CZ ARG A 12 -1.504 0.368 -10.548 1.00 0.00 C ATOM 196 NH1 ARG A 12 -2.074 -0.035 -9.445 1.00 0.00 N ATOM 197 NH2 ARG A 12 -2.086 0.160 -11.697 1.00 0.00 N ATOM 0 H ARG A 12 2.210 4.434 -5.999 1.00 0.00 H new ATOM 0 HA ARG A 12 2.432 3.699 -8.756 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.420 2.518 -6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.078 3.190 -7.163 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.827 1.579 -8.928 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.540 0.824 -8.009 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.109 2.420 -9.133 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.206 2.998 -10.138 1.00 0.00 H new ATOM 0 HE ARG A 12 0.417 0.663 -11.092 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.618 0.127 -8.547 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.975 -0.512 -9.481 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.640 0.474 -12.559 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.987 -0.317 -11.733 1.00 0.00 H new ATOM 211 N LYS A 13 0.908 5.219 -10.028 1.00 0.00 N ATOM 212 CA LYS A 13 0.003 6.139 -10.788 1.00 0.00 C ATOM 213 C LYS A 13 -1.454 5.683 -10.647 1.00 0.00 C ATOM 214 O LYS A 13 -2.222 6.268 -9.907 1.00 0.00 O ATOM 215 CB LYS A 13 0.399 6.134 -12.267 1.00 0.00 C ATOM 216 CG LYS A 13 1.697 6.922 -12.452 1.00 0.00 C ATOM 217 CD LYS A 13 2.892 5.975 -12.327 1.00 0.00 C ATOM 218 CE LYS A 13 4.079 6.547 -13.105 1.00 0.00 C ATOM 219 NZ LYS A 13 4.945 5.430 -13.580 1.00 0.00 N ATOM 0 H LYS A 13 1.649 4.791 -10.582 1.00 0.00 H new ATOM 0 HA LYS A 13 0.099 7.147 -10.384 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.531 5.110 -12.615 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.396 6.576 -12.868 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.704 7.407 -13.428 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.765 7.711 -11.704 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.159 5.846 -11.278 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.631 4.990 -12.713 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.724 7.132 -13.953 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.653 7.222 -12.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.752 5.817 -14.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.294 4.890 -12.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.394 4.803 -14.200 1.00 0.00 H new ATOM 233 N GLU A 14 -1.837 4.649 -11.353 1.00 0.00 N ATOM 234 CA GLU A 14 -3.242 4.154 -11.263 1.00 0.00 C ATOM 235 C GLU A 14 -3.462 3.501 -9.898 1.00 0.00 C ATOM 236 O GLU A 14 -3.261 2.313 -9.731 1.00 0.00 O ATOM 237 CB GLU A 14 -3.494 3.126 -12.368 1.00 0.00 C ATOM 238 CG GLU A 14 -3.975 3.841 -13.632 1.00 0.00 C ATOM 239 CD GLU A 14 -3.943 2.869 -14.812 1.00 0.00 C ATOM 240 OE1 GLU A 14 -4.818 2.022 -14.881 1.00 0.00 O ATOM 241 OE2 GLU A 14 -3.043 2.988 -15.627 1.00 0.00 O ATOM 0 H GLU A 14 -1.235 4.126 -11.989 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.931 4.990 -11.383 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.580 2.570 -12.577 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.240 2.401 -12.042 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.987 4.219 -13.486 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.340 4.702 -13.839 1.00 0.00 H new ATOM 248 N SER A 15 -3.869 4.272 -8.920 1.00 0.00 N ATOM 249 CA SER A 15 -4.098 3.704 -7.560 1.00 0.00 C ATOM 250 C SER A 15 -5.120 4.558 -6.807 1.00 0.00 C ATOM 251 O SER A 15 -5.126 5.771 -6.908 1.00 0.00 O ATOM 252 CB SER A 15 -2.777 3.686 -6.791 1.00 0.00 C ATOM 253 OG SER A 15 -2.692 2.487 -6.030 1.00 0.00 O ATOM 0 H SER A 15 -4.052 5.272 -9.007 1.00 0.00 H new ATOM 0 HA SER A 15 -4.481 2.688 -7.651 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.938 3.750 -7.484 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.714 4.553 -6.133 1.00 0.00 H new ATOM 0 HG SER A 15 -1.750 2.253 -5.892 1.00 0.00 H new ATOM 259 N TYR A 16 -5.978 3.928 -6.049 1.00 0.00 N ATOM 260 CA TYR A 16 -7.007 4.684 -5.276 1.00 0.00 C ATOM 261 C TYR A 16 -6.333 5.535 -4.186 1.00 0.00 C ATOM 262 O TYR A 16 -6.959 6.402 -3.604 1.00 0.00 O ATOM 263 CB TYR A 16 -7.981 3.684 -4.633 1.00 0.00 C ATOM 264 CG TYR A 16 -9.061 4.411 -3.856 1.00 0.00 C ATOM 265 CD1 TYR A 16 -9.734 5.502 -4.424 1.00 0.00 C ATOM 266 CD2 TYR A 16 -9.389 3.986 -2.563 1.00 0.00 C ATOM 267 CE1 TYR A 16 -10.731 6.166 -3.696 1.00 0.00 C ATOM 268 CE2 TYR A 16 -10.385 4.649 -1.837 1.00 0.00 C ATOM 269 CZ TYR A 16 -11.055 5.739 -2.403 1.00 0.00 C ATOM 270 OH TYR A 16 -12.038 6.392 -1.687 1.00 0.00 O ATOM 0 H TYR A 16 -6.010 2.915 -5.931 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.551 5.349 -5.947 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.437 3.065 -5.406 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.436 3.014 -3.968 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.484 5.831 -5.422 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.872 3.145 -2.125 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.249 7.007 -4.133 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.636 4.319 -0.840 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.139 5.969 -0.809 1.00 0.00 H new ATOM 280 N TRP A 17 -5.071 5.298 -3.898 1.00 0.00 N ATOM 281 CA TRP A 17 -4.383 6.100 -2.842 1.00 0.00 C ATOM 282 C TRP A 17 -3.097 6.723 -3.399 1.00 0.00 C ATOM 283 O TRP A 17 -2.173 7.018 -2.664 1.00 0.00 O ATOM 284 CB TRP A 17 -4.054 5.189 -1.653 1.00 0.00 C ATOM 285 CG TRP A 17 -5.313 4.552 -1.141 1.00 0.00 C ATOM 286 CD1 TRP A 17 -6.510 5.176 -1.012 1.00 0.00 C ATOM 287 CD2 TRP A 17 -5.521 3.180 -0.689 1.00 0.00 C ATOM 288 NE1 TRP A 17 -7.434 4.275 -0.519 1.00 0.00 N ATOM 289 CE2 TRP A 17 -6.874 3.033 -0.300 1.00 0.00 C ATOM 290 CE3 TRP A 17 -4.676 2.061 -0.579 1.00 0.00 C ATOM 291 CZ2 TRP A 17 -7.372 1.820 0.179 1.00 0.00 C ATOM 292 CZ3 TRP A 17 -5.173 0.839 -0.096 1.00 0.00 C ATOM 293 CH2 TRP A 17 -6.518 0.718 0.281 1.00 0.00 C ATOM 0 H TRP A 17 -4.495 4.587 -4.348 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.041 6.905 -2.515 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.344 4.420 -1.957 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.579 5.767 -0.860 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.709 6.209 -1.255 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.412 4.501 -0.339 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.638 2.142 -0.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.409 1.734 0.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.514 -0.013 -0.015 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.894 -0.225 0.650 1.00 0.00 H new ATOM 304 N TYR A 18 -3.038 6.936 -4.691 1.00 0.00 N ATOM 305 CA TYR A 18 -1.824 7.553 -5.304 1.00 0.00 C ATOM 306 C TYR A 18 -1.702 9.006 -4.822 1.00 0.00 C ATOM 307 O TYR A 18 -2.677 9.732 -4.767 1.00 0.00 O ATOM 308 CB TYR A 18 -1.966 7.512 -6.837 1.00 0.00 C ATOM 309 CG TYR A 18 -0.823 8.248 -7.511 1.00 0.00 C ATOM 310 CD1 TYR A 18 0.503 8.002 -7.132 1.00 0.00 C ATOM 311 CD2 TYR A 18 -1.099 9.179 -8.521 1.00 0.00 C ATOM 312 CE1 TYR A 18 1.550 8.688 -7.762 1.00 0.00 C ATOM 313 CE2 TYR A 18 -0.052 9.863 -9.149 1.00 0.00 C ATOM 314 CZ TYR A 18 1.271 9.618 -8.771 1.00 0.00 C ATOM 315 OH TYR A 18 2.303 10.292 -9.391 1.00 0.00 O ATOM 0 H TYR A 18 -3.783 6.707 -5.349 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.929 7.004 -5.010 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.986 6.476 -7.176 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.915 7.961 -7.130 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.718 7.284 -6.355 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.121 9.369 -8.815 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.572 8.499 -7.469 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.267 10.581 -9.927 1.00 0.00 H new ATOM 0 HH TYR A 18 1.937 10.899 -10.068 1.00 0.00 H new ATOM 325 N GLY A 19 -0.512 9.429 -4.479 1.00 0.00 N ATOM 326 CA GLY A 19 -0.317 10.833 -4.008 1.00 0.00 C ATOM 327 C GLY A 19 -0.453 10.918 -2.480 1.00 0.00 C ATOM 328 O GLY A 19 -0.167 11.943 -1.891 1.00 0.00 O ATOM 0 H GLY A 19 0.335 8.861 -4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.667 11.190 -4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.052 11.485 -4.480 1.00 0.00 H new ATOM 332 N ASP A 20 -0.890 9.860 -1.833 1.00 0.00 N ATOM 333 CA ASP A 20 -1.041 9.904 -0.347 1.00 0.00 C ATOM 334 C ASP A 20 0.078 9.089 0.305 1.00 0.00 C ATOM 335 O ASP A 20 1.018 8.679 -0.347 1.00 0.00 O ATOM 336 CB ASP A 20 -2.399 9.314 0.044 1.00 0.00 C ATOM 337 CG ASP A 20 -2.967 10.081 1.241 1.00 0.00 C ATOM 338 OD1 ASP A 20 -3.116 11.286 1.130 1.00 0.00 O ATOM 339 OD2 ASP A 20 -3.243 9.449 2.247 1.00 0.00 O ATOM 0 H ASP A 20 -1.146 8.975 -2.270 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.982 10.937 -0.006 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.088 9.372 -0.798 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.290 8.259 0.294 1.00 0.00 H new ATOM 344 N VAL A 21 -0.021 8.854 1.589 1.00 0.00 N ATOM 345 CA VAL A 21 1.029 8.064 2.297 1.00 0.00 C ATOM 346 C VAL A 21 0.355 6.932 3.080 1.00 0.00 C ATOM 347 O VAL A 21 -0.836 6.960 3.323 1.00 0.00 O ATOM 348 CB VAL A 21 1.800 8.981 3.256 1.00 0.00 C ATOM 349 CG1 VAL A 21 2.883 8.184 3.990 1.00 0.00 C ATOM 350 CG2 VAL A 21 2.462 10.104 2.456 1.00 0.00 C ATOM 0 H VAL A 21 -0.788 9.177 2.179 1.00 0.00 H new ATOM 0 HA VAL A 21 1.728 7.641 1.576 1.00 0.00 H new ATOM 0 HB VAL A 21 1.106 9.399 3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.424 8.844 4.668 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.419 7.379 4.560 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.578 7.761 3.265 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.011 10.758 3.133 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.151 9.675 1.728 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.697 10.680 1.936 1.00 0.00 H new ATOM 360 N GLY A 22 1.112 5.938 3.472 1.00 0.00 N ATOM 361 CA GLY A 22 0.524 4.800 4.235 1.00 0.00 C ATOM 362 C GLY A 22 1.541 4.282 5.254 1.00 0.00 C ATOM 363 O GLY A 22 2.673 4.726 5.293 1.00 0.00 O ATOM 0 H GLY A 22 2.114 5.867 3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.384 5.122 4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.240 4.000 3.552 1.00 0.00 H new ATOM 367 N THR A 23 1.145 3.343 6.076 1.00 0.00 N ATOM 368 CA THR A 23 2.084 2.787 7.098 1.00 0.00 C ATOM 369 C THR A 23 2.511 1.380 6.681 1.00 0.00 C ATOM 370 O THR A 23 1.705 0.474 6.622 1.00 0.00 O ATOM 371 CB THR A 23 1.383 2.722 8.455 1.00 0.00 C ATOM 372 OG1 THR A 23 0.733 3.959 8.712 1.00 0.00 O ATOM 373 CG2 THR A 23 2.416 2.448 9.550 1.00 0.00 C ATOM 0 H THR A 23 0.210 2.936 6.083 1.00 0.00 H new ATOM 0 HA THR A 23 2.961 3.430 7.173 1.00 0.00 H new ATOM 0 HB THR A 23 0.645 1.920 8.445 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.282 3.917 9.581 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.917 2.402 10.518 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.913 1.498 9.352 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.155 3.249 9.561 1.00 0.00 H new ATOM 381 N VAL A 24 3.776 1.188 6.391 1.00 0.00 N ATOM 382 CA VAL A 24 4.270 -0.164 5.967 1.00 0.00 C ATOM 383 C VAL A 24 3.801 -1.245 6.952 1.00 0.00 C ATOM 384 O VAL A 24 4.175 -1.249 8.110 1.00 0.00 O ATOM 385 CB VAL A 24 5.800 -0.156 5.917 1.00 0.00 C ATOM 386 CG1 VAL A 24 6.299 -1.472 5.319 1.00 0.00 C ATOM 387 CG2 VAL A 24 6.276 1.010 5.045 1.00 0.00 C ATOM 0 H VAL A 24 4.492 1.913 6.430 1.00 0.00 H new ATOM 0 HA VAL A 24 3.866 -0.388 4.980 1.00 0.00 H new ATOM 0 HB VAL A 24 6.194 -0.042 6.927 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.388 -1.466 5.284 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.961 -2.304 5.937 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.904 -1.586 4.310 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.365 1.016 5.009 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.880 0.895 4.036 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.922 1.950 5.469 1.00 0.00 H new ATOM 397 N ALA A 25 2.976 -2.150 6.494 1.00 0.00 N ATOM 398 CA ALA A 25 2.464 -3.231 7.385 1.00 0.00 C ATOM 399 C ALA A 25 3.461 -4.390 7.416 1.00 0.00 C ATOM 400 O ALA A 25 3.796 -4.900 8.470 1.00 0.00 O ATOM 401 CB ALA A 25 1.121 -3.733 6.852 1.00 0.00 C ATOM 0 H ALA A 25 2.633 -2.186 5.534 1.00 0.00 H new ATOM 0 HA ALA A 25 2.336 -2.837 8.393 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.744 -4.523 7.501 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.407 -2.910 6.831 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.253 -4.124 5.843 1.00 0.00 H new ATOM 407 N SER A 26 3.931 -4.815 6.270 1.00 0.00 N ATOM 408 CA SER A 26 4.900 -5.948 6.231 1.00 0.00 C ATOM 409 C SER A 26 5.443 -6.120 4.809 1.00 0.00 C ATOM 410 O SER A 26 4.849 -5.667 3.847 1.00 0.00 O ATOM 411 CB SER A 26 4.190 -7.231 6.664 1.00 0.00 C ATOM 412 OG SER A 26 4.441 -7.464 8.044 1.00 0.00 O ATOM 0 H SER A 26 3.684 -4.425 5.360 1.00 0.00 H new ATOM 0 HA SER A 26 5.729 -5.739 6.907 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.118 -7.144 6.487 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.544 -8.074 6.071 1.00 0.00 H new ATOM 0 HG SER A 26 4.270 -6.643 8.551 1.00 0.00 H new ATOM 418 N ILE A 27 6.566 -6.778 4.678 1.00 0.00 N ATOM 419 CA ILE A 27 7.163 -6.997 3.328 1.00 0.00 C ATOM 420 C ILE A 27 7.037 -8.475 2.957 1.00 0.00 C ATOM 421 O ILE A 27 6.955 -9.332 3.818 1.00 0.00 O ATOM 422 CB ILE A 27 8.645 -6.602 3.349 1.00 0.00 C ATOM 423 CG1 ILE A 27 8.811 -5.201 3.965 1.00 0.00 C ATOM 424 CG2 ILE A 27 9.197 -6.608 1.921 1.00 0.00 C ATOM 425 CD1 ILE A 27 8.036 -4.162 3.146 1.00 0.00 C ATOM 0 H ILE A 27 7.097 -7.175 5.453 1.00 0.00 H new ATOM 0 HA ILE A 27 6.638 -6.386 2.594 1.00 0.00 H new ATOM 0 HB ILE A 27 9.197 -7.321 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.451 -5.204 4.994 1.00 0.00 H new ATOM 0 HG13 ILE A 27 9.867 -4.934 3.997 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.250 -6.327 1.937 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.094 -7.606 1.495 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.640 -5.895 1.313 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.163 -3.177 3.594 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.415 -4.148 2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.978 -4.422 3.136 1.00 0.00 H new ATOM 527 N TYR A 34 4.936 -6.634 -6.219 1.00 0.00 N ATOM 528 CA TYR A 34 4.408 -5.762 -5.124 1.00 0.00 C ATOM 529 C TYR A 34 4.334 -6.564 -3.806 1.00 0.00 C ATOM 530 O TYR A 34 3.255 -6.886 -3.347 1.00 0.00 O ATOM 531 CB TYR A 34 3.006 -5.256 -5.508 1.00 0.00 C ATOM 532 CG TYR A 34 2.997 -4.765 -6.944 1.00 0.00 C ATOM 533 CD1 TYR A 34 3.331 -3.437 -7.239 1.00 0.00 C ATOM 534 CD2 TYR A 34 2.645 -5.642 -7.977 1.00 0.00 C ATOM 535 CE1 TYR A 34 3.314 -2.989 -8.565 1.00 0.00 C ATOM 536 CE2 TYR A 34 2.626 -5.192 -9.303 1.00 0.00 C ATOM 537 CZ TYR A 34 2.961 -3.866 -9.597 1.00 0.00 C ATOM 538 OH TYR A 34 2.942 -3.423 -10.904 1.00 0.00 O ATOM 0 HA TYR A 34 5.075 -4.911 -4.983 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.277 -6.057 -5.386 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.708 -4.449 -4.839 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.602 -2.759 -6.443 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.388 -6.666 -7.751 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.574 -1.966 -8.792 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.353 -5.869 -10.099 1.00 0.00 H new ATOM 0 HH TYR A 34 2.677 -4.158 -11.495 1.00 0.00 H new ATOM 548 N PRO A 35 5.483 -6.880 -3.230 1.00 0.00 N ATOM 549 CA PRO A 35 5.545 -7.652 -1.972 1.00 0.00 C ATOM 550 C PRO A 35 5.322 -6.762 -0.739 1.00 0.00 C ATOM 551 O PRO A 35 5.107 -7.259 0.351 1.00 0.00 O ATOM 552 CB PRO A 35 6.971 -8.209 -1.965 1.00 0.00 C ATOM 553 CG PRO A 35 7.811 -7.280 -2.874 1.00 0.00 C ATOM 554 CD PRO A 35 6.819 -6.517 -3.769 1.00 0.00 C ATOM 0 HA PRO A 35 4.772 -8.419 -1.926 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.374 -8.229 -0.953 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.989 -9.234 -2.336 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.404 -6.588 -2.276 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.510 -7.859 -3.478 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.988 -5.441 -3.722 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.919 -6.810 -4.814 1.00 0.00 H new ATOM 562 N VAL A 36 5.394 -5.459 -0.886 1.00 0.00 N ATOM 563 CA VAL A 36 5.209 -4.561 0.298 1.00 0.00 C ATOM 564 C VAL A 36 3.754 -4.104 0.403 1.00 0.00 C ATOM 565 O VAL A 36 3.289 -3.316 -0.394 1.00 0.00 O ATOM 566 CB VAL A 36 6.101 -3.329 0.144 1.00 0.00 C ATOM 567 CG1 VAL A 36 6.045 -2.499 1.429 1.00 0.00 C ATOM 568 CG2 VAL A 36 7.544 -3.769 -0.120 1.00 0.00 C ATOM 0 H VAL A 36 5.572 -4.982 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 36 5.477 -5.114 1.198 1.00 0.00 H new ATOM 0 HB VAL A 36 5.749 -2.728 -0.694 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.680 -1.620 1.322 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.018 -2.184 1.614 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.397 -3.101 2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.178 -2.889 -0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.900 -4.371 0.716 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.582 -4.360 -1.035 1.00 0.00 H new ATOM 578 N ILE A 37 3.039 -4.565 1.397 1.00 0.00 N ATOM 579 CA ILE A 37 1.619 -4.130 1.551 1.00 0.00 C ATOM 580 C ILE A 37 1.559 -2.964 2.553 1.00 0.00 C ATOM 581 O ILE A 37 1.902 -3.107 3.712 1.00 0.00 O ATOM 582 CB ILE A 37 0.738 -5.344 1.972 1.00 0.00 C ATOM 583 CG1 ILE A 37 -0.629 -5.224 1.291 1.00 0.00 C ATOM 584 CG2 ILE A 37 0.530 -5.433 3.494 1.00 0.00 C ATOM 585 CD1 ILE A 37 -0.585 -5.917 -0.072 1.00 0.00 C ATOM 0 H ILE A 37 3.374 -5.219 2.104 1.00 0.00 H new ATOM 0 HA ILE A 37 1.218 -3.768 0.604 1.00 0.00 H new ATOM 0 HB ILE A 37 1.261 -6.249 1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.399 -5.677 1.916 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.895 -4.174 1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.091 -6.298 3.726 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.496 -5.537 3.988 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.038 -4.527 3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.558 -5.831 -0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.173 -5.444 -0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.339 -6.970 0.063 1.00 0.00 H new ATOM 597 N VAL A 38 1.141 -1.810 2.102 1.00 0.00 N ATOM 598 CA VAL A 38 1.065 -0.627 3.007 1.00 0.00 C ATOM 599 C VAL A 38 -0.337 -0.550 3.615 1.00 0.00 C ATOM 600 O VAL A 38 -1.253 -1.191 3.144 1.00 0.00 O ATOM 601 CB VAL A 38 1.349 0.647 2.204 1.00 0.00 C ATOM 602 CG1 VAL A 38 1.469 1.836 3.155 1.00 0.00 C ATOM 603 CG2 VAL A 38 2.660 0.484 1.430 1.00 0.00 C ATOM 0 H VAL A 38 0.848 -1.636 1.141 1.00 0.00 H new ATOM 0 HA VAL A 38 1.803 -0.723 3.803 1.00 0.00 H new ATOM 0 HB VAL A 38 0.531 0.821 1.504 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.671 2.741 2.582 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.537 1.956 3.707 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.285 1.660 3.856 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.861 1.391 0.859 1.00 0.00 H new ATOM 0 HG22 VAL A 38 3.476 0.308 2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.577 -0.363 0.749 1.00 0.00 H new ATOM 613 N ARG A 39 -0.508 0.224 4.656 1.00 0.00 N ATOM 614 CA ARG A 39 -1.850 0.342 5.300 1.00 0.00 C ATOM 615 C ARG A 39 -2.456 1.705 4.964 1.00 0.00 C ATOM 616 O ARG A 39 -1.753 2.691 4.833 1.00 0.00 O ATOM 617 CB ARG A 39 -1.706 0.216 6.819 1.00 0.00 C ATOM 618 CG ARG A 39 -0.978 -1.088 7.163 1.00 0.00 C ATOM 619 CD ARG A 39 -1.581 -1.702 8.432 1.00 0.00 C ATOM 620 NE ARG A 39 -0.485 -2.121 9.350 1.00 0.00 N ATOM 621 CZ ARG A 39 -0.318 -1.508 10.489 1.00 0.00 C ATOM 622 NH1 ARG A 39 -0.364 -0.204 10.542 1.00 0.00 N ATOM 623 NH2 ARG A 39 -0.105 -2.197 11.576 1.00 0.00 N ATOM 0 H ARG A 39 0.228 0.782 5.089 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.498 -0.452 4.929 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.152 1.068 7.213 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.689 0.230 7.289 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.060 -1.791 6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.084 -0.894 7.312 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.228 -0.978 8.927 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.202 -2.560 8.174 1.00 0.00 H new ATOM 0 HE ARG A 39 0.135 -2.887 9.088 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.531 0.335 9.692 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.233 0.275 11.433 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.069 -3.216 11.535 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.026 -1.717 12.467 1.00 0.00 H new ATOM 637 N PHE A 40 -3.756 1.767 4.827 1.00 0.00 N ATOM 638 CA PHE A 40 -4.420 3.064 4.501 1.00 0.00 C ATOM 639 C PHE A 40 -5.722 3.188 5.296 1.00 0.00 C ATOM 640 O PHE A 40 -6.500 2.256 5.375 1.00 0.00 O ATOM 641 CB PHE A 40 -4.737 3.113 3.006 1.00 0.00 C ATOM 642 CG PHE A 40 -3.473 2.898 2.210 1.00 0.00 C ATOM 643 CD1 PHE A 40 -3.054 1.598 1.899 1.00 0.00 C ATOM 644 CD2 PHE A 40 -2.721 3.997 1.782 1.00 0.00 C ATOM 645 CE1 PHE A 40 -1.883 1.400 1.158 1.00 0.00 C ATOM 646 CE2 PHE A 40 -1.551 3.799 1.040 1.00 0.00 C ATOM 647 CZ PHE A 40 -1.131 2.500 0.729 1.00 0.00 C ATOM 0 H PHE A 40 -4.388 0.972 4.927 1.00 0.00 H new ATOM 0 HA PHE A 40 -3.753 3.886 4.762 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.471 2.347 2.755 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -5.180 4.075 2.750 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.634 0.749 2.231 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -3.043 4.999 2.024 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.560 0.398 0.917 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.972 4.648 0.707 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.227 2.347 0.158 1.00 0.00 H new ATOM 657 N ASN A 41 -5.967 4.335 5.876 1.00 0.00 N ATOM 658 CA ASN A 41 -7.223 4.532 6.659 1.00 0.00 C ATOM 659 C ASN A 41 -8.432 4.386 5.729 1.00 0.00 C ATOM 660 O ASN A 41 -9.511 4.017 6.154 1.00 0.00 O ATOM 661 CB ASN A 41 -7.223 5.931 7.280 1.00 0.00 C ATOM 662 CG ASN A 41 -6.351 5.933 8.536 1.00 0.00 C ATOM 663 OD1 ASN A 41 -5.173 6.227 8.472 1.00 0.00 O ATOM 664 ND2 ASN A 41 -6.881 5.614 9.685 1.00 0.00 N ATOM 0 H ASN A 41 -5.349 5.146 5.841 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.280 3.784 7.450 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -6.846 6.659 6.562 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.241 6.229 7.531 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.307 5.611 10.528 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.869 5.367 9.740 1.00 0.00 H new ATOM 671 N LYS A 42 -8.256 4.671 4.462 1.00 0.00 N ATOM 672 CA LYS A 42 -9.382 4.550 3.488 1.00 0.00 C ATOM 673 C LYS A 42 -9.900 3.107 3.474 1.00 0.00 C ATOM 674 O LYS A 42 -9.281 2.213 4.018 1.00 0.00 O ATOM 675 CB LYS A 42 -8.873 4.923 2.092 1.00 0.00 C ATOM 676 CG LYS A 42 -9.945 5.714 1.335 1.00 0.00 C ATOM 677 CD LYS A 42 -10.194 7.057 2.034 1.00 0.00 C ATOM 678 CE LYS A 42 -9.495 8.178 1.261 1.00 0.00 C ATOM 679 NZ LYS A 42 -8.151 8.429 1.854 1.00 0.00 N ATOM 0 H LYS A 42 -7.373 4.985 4.059 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.193 5.218 3.779 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.963 5.517 2.175 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.616 4.021 1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.626 5.883 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.870 5.140 1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.264 7.255 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.821 7.020 3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.395 7.902 0.211 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.095 9.087 1.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.718 9.256 1.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.250 8.610 2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.546 7.596 1.707 1.00 0.00 H new ATOM 693 N VAL A 43 -11.031 2.880 2.855 1.00 0.00 N ATOM 694 CA VAL A 43 -11.597 1.499 2.801 1.00 0.00 C ATOM 695 C VAL A 43 -12.409 1.331 1.515 1.00 0.00 C ATOM 696 O VAL A 43 -13.386 2.022 1.294 1.00 0.00 O ATOM 697 CB VAL A 43 -12.504 1.271 4.011 1.00 0.00 C ATOM 698 CG1 VAL A 43 -12.967 -0.187 4.037 1.00 0.00 C ATOM 699 CG2 VAL A 43 -11.727 1.579 5.293 1.00 0.00 C ATOM 0 H VAL A 43 -11.587 3.593 2.384 1.00 0.00 H new ATOM 0 HA VAL A 43 -10.784 0.773 2.815 1.00 0.00 H new ATOM 0 HB VAL A 43 -13.372 1.926 3.942 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -13.613 -0.348 4.900 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -13.519 -0.410 3.124 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -12.099 -0.843 4.106 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -12.372 1.417 6.157 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -10.860 0.922 5.359 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -11.396 2.617 5.277 1.00 0.00 H new ATOM 857 N ASN A 56 -8.018 -2.240 3.122 1.00 0.00 N ATOM 858 CA ASN A 56 -7.148 -1.499 4.086 1.00 0.00 C ATOM 859 C ASN A 56 -5.667 -1.820 3.834 1.00 0.00 C ATOM 860 O ASN A 56 -4.826 -1.541 4.667 1.00 0.00 O ATOM 861 CB ASN A 56 -7.515 -1.893 5.520 1.00 0.00 C ATOM 862 CG ASN A 56 -9.020 -1.711 5.733 1.00 0.00 C ATOM 863 OD1 ASN A 56 -9.481 -0.616 5.986 1.00 0.00 O ATOM 864 ND2 ASN A 56 -9.809 -2.746 5.638 1.00 0.00 N ATOM 0 HA ASN A 56 -7.306 -0.430 3.944 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -7.234 -2.929 5.706 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.960 -1.280 6.230 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.814 -2.636 5.776 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.421 -3.665 5.426 1.00 0.00 H new ATOM 871 N THR A 57 -5.337 -2.387 2.693 1.00 0.00 N ATOM 872 CA THR A 57 -3.907 -2.705 2.399 1.00 0.00 C ATOM 873 C THR A 57 -3.695 -2.742 0.884 1.00 0.00 C ATOM 874 O THR A 57 -4.430 -3.393 0.163 1.00 0.00 O ATOM 875 CB THR A 57 -3.538 -4.069 2.999 1.00 0.00 C ATOM 876 OG1 THR A 57 -4.361 -5.075 2.425 1.00 0.00 O ATOM 877 CG2 THR A 57 -3.746 -4.039 4.513 1.00 0.00 C ATOM 0 H THR A 57 -5.997 -2.641 1.958 1.00 0.00 H new ATOM 0 HA THR A 57 -3.272 -1.937 2.841 1.00 0.00 H new ATOM 0 HB THR A 57 -2.492 -4.288 2.785 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.607 -4.815 1.512 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.483 -5.009 4.936 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.113 -3.268 4.952 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.791 -3.819 4.732 1.00 0.00 H new ATOM 885 N ASN A 58 -2.696 -2.049 0.397 1.00 0.00 N ATOM 886 CA ASN A 58 -2.430 -2.040 -1.072 1.00 0.00 C ATOM 887 C ASN A 58 -0.991 -2.494 -1.334 1.00 0.00 C ATOM 888 O ASN A 58 -0.046 -1.886 -0.869 1.00 0.00 O ATOM 889 CB ASN A 58 -2.632 -0.620 -1.623 1.00 0.00 C ATOM 890 CG ASN A 58 -3.929 -0.558 -2.432 1.00 0.00 C ATOM 891 OD1 ASN A 58 -4.843 -1.324 -2.198 1.00 0.00 O ATOM 892 ND2 ASN A 58 -4.049 0.329 -3.383 1.00 0.00 N ATOM 0 H ASN A 58 -2.053 -1.488 0.956 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.120 -2.721 -1.570 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -2.670 0.096 -0.802 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.787 -0.340 -2.252 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.909 0.378 -3.929 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.282 0.972 -3.580 1.00 0.00 H new ATOM 899 N ASN A 59 -0.822 -3.556 -2.080 1.00 0.00 N ATOM 900 CA ASN A 59 0.554 -4.056 -2.384 1.00 0.00 C ATOM 901 C ASN A 59 1.318 -2.991 -3.171 1.00 0.00 C ATOM 902 O ASN A 59 0.732 -2.190 -3.872 1.00 0.00 O ATOM 903 CB ASN A 59 0.467 -5.345 -3.210 1.00 0.00 C ATOM 904 CG ASN A 59 -0.495 -5.151 -4.383 1.00 0.00 C ATOM 905 OD1 ASN A 59 -1.588 -5.683 -4.383 1.00 0.00 O ATOM 906 ND2 ASN A 59 -0.135 -4.405 -5.391 1.00 0.00 N ATOM 0 H ASN A 59 -1.579 -4.100 -2.493 1.00 0.00 H new ATOM 0 HA ASN A 59 1.078 -4.265 -1.451 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.455 -5.616 -3.581 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.126 -6.167 -2.581 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.770 -4.269 -6.177 1.00 0.00 H new ATOM 0 HD22 ASN A 59 0.782 -3.958 -5.393 1.00 0.00 H new ATOM 913 N PHE A 60 2.625 -2.982 -3.059 1.00 0.00 N ATOM 914 CA PHE A 60 3.445 -1.974 -3.790 1.00 0.00 C ATOM 915 C PHE A 60 4.894 -2.460 -3.861 1.00 0.00 C ATOM 916 O PHE A 60 5.411 -3.030 -2.916 1.00 0.00 O ATOM 917 CB PHE A 60 3.410 -0.635 -3.041 1.00 0.00 C ATOM 918 CG PHE A 60 2.109 0.081 -3.318 1.00 0.00 C ATOM 919 CD1 PHE A 60 1.679 0.276 -4.637 1.00 0.00 C ATOM 920 CD2 PHE A 60 1.331 0.550 -2.253 1.00 0.00 C ATOM 921 CE1 PHE A 60 0.472 0.940 -4.889 1.00 0.00 C ATOM 922 CE2 PHE A 60 0.124 1.213 -2.506 1.00 0.00 C ATOM 923 CZ PHE A 60 -0.306 1.408 -3.823 1.00 0.00 C ATOM 0 H PHE A 60 3.159 -3.636 -2.487 1.00 0.00 H new ATOM 0 HA PHE A 60 3.042 -1.843 -4.794 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.519 -0.806 -1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 60 4.250 -0.013 -3.352 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.278 -0.086 -5.459 1.00 0.00 H new ATOM 0 HD2 PHE A 60 1.662 0.400 -1.236 1.00 0.00 H new ATOM 0 HE1 PHE A 60 0.141 1.091 -5.906 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.476 1.574 -1.684 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.237 1.919 -4.017 1.00 0.00 H new ATOM 933 N ALA A 61 5.554 -2.230 -4.968 1.00 0.00 N ATOM 934 CA ALA A 61 6.974 -2.662 -5.099 1.00 0.00 C ATOM 935 C ALA A 61 7.850 -1.739 -4.249 1.00 0.00 C ATOM 936 O ALA A 61 7.451 -0.643 -3.904 1.00 0.00 O ATOM 937 CB ALA A 61 7.404 -2.570 -6.564 1.00 0.00 C ATOM 0 H ALA A 61 5.168 -1.761 -5.787 1.00 0.00 H new ATOM 0 HA ALA A 61 7.081 -3.692 -4.759 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.443 -2.886 -6.659 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.771 -3.218 -7.170 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.305 -1.541 -6.908 1.00 0.00 H new ATOM 943 N GLU A 62 9.039 -2.172 -3.910 1.00 0.00 N ATOM 944 CA GLU A 62 9.943 -1.320 -3.079 1.00 0.00 C ATOM 945 C GLU A 62 10.237 -0.009 -3.815 1.00 0.00 C ATOM 946 O GLU A 62 10.247 1.056 -3.225 1.00 0.00 O ATOM 947 CB GLU A 62 11.255 -2.065 -2.824 1.00 0.00 C ATOM 948 CG GLU A 62 10.960 -3.387 -2.111 1.00 0.00 C ATOM 949 CD GLU A 62 12.090 -4.381 -2.391 1.00 0.00 C ATOM 950 OE1 GLU A 62 12.297 -4.700 -3.550 1.00 0.00 O ATOM 951 OE2 GLU A 62 12.726 -4.806 -1.442 1.00 0.00 O ATOM 0 H GLU A 62 9.422 -3.080 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 62 9.457 -1.100 -2.128 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.767 -2.255 -3.767 1.00 0.00 H new ATOM 0 HB3 GLU A 62 11.921 -1.453 -2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 62 10.865 -3.221 -1.038 1.00 0.00 H new ATOM 0 HG3 GLU A 62 10.009 -3.794 -2.456 1.00 0.00 H new ATOM 958 N HIS A 63 10.473 -0.082 -5.101 1.00 0.00 N ATOM 959 CA HIS A 63 10.765 1.154 -5.887 1.00 0.00 C ATOM 960 C HIS A 63 9.496 2.006 -6.020 1.00 0.00 C ATOM 961 O HIS A 63 9.568 3.198 -6.258 1.00 0.00 O ATOM 962 CB HIS A 63 11.266 0.765 -7.281 1.00 0.00 C ATOM 963 CG HIS A 63 10.275 -0.160 -7.935 1.00 0.00 C ATOM 964 ND1 HIS A 63 10.529 -1.512 -8.110 1.00 0.00 N ATOM 965 CD2 HIS A 63 9.026 0.058 -8.461 1.00 0.00 C ATOM 966 CE1 HIS A 63 9.456 -2.051 -8.719 1.00 0.00 C ATOM 967 NE2 HIS A 63 8.511 -1.137 -8.956 1.00 0.00 N ATOM 0 H HIS A 63 10.476 -0.947 -5.641 1.00 0.00 H new ATOM 0 HA HIS A 63 11.530 1.733 -5.369 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.403 1.658 -7.891 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.238 0.278 -7.206 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.520 1.012 -8.487 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.370 -3.095 -8.984 1.00 0.00 H new ATOM 0 HE2 HIS A 63 7.606 -1.283 -9.404 1.00 0.00 H new ATOM 975 N GLU A 64 8.339 1.408 -5.871 1.00 0.00 N ATOM 976 CA GLU A 64 7.067 2.183 -5.993 1.00 0.00 C ATOM 977 C GLU A 64 6.782 2.952 -4.694 1.00 0.00 C ATOM 978 O GLU A 64 5.926 3.818 -4.660 1.00 0.00 O ATOM 979 CB GLU A 64 5.912 1.220 -6.276 1.00 0.00 C ATOM 980 CG GLU A 64 5.674 1.132 -7.786 1.00 0.00 C ATOM 981 CD GLU A 64 4.178 0.966 -8.061 1.00 0.00 C ATOM 982 OE1 GLU A 64 3.394 1.553 -7.335 1.00 0.00 O ATOM 983 OE2 GLU A 64 3.844 0.254 -8.994 1.00 0.00 O ATOM 0 H GLU A 64 8.222 0.415 -5.670 1.00 0.00 H new ATOM 0 HA GLU A 64 7.165 2.896 -6.811 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.142 0.233 -5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 64 5.007 1.564 -5.775 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.046 2.032 -8.276 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.226 0.290 -8.203 1.00 0.00 H new ATOM 990 N LEU A 65 7.482 2.646 -3.625 1.00 0.00 N ATOM 991 CA LEU A 65 7.239 3.363 -2.338 1.00 0.00 C ATOM 992 C LEU A 65 8.351 4.386 -2.105 1.00 0.00 C ATOM 993 O LEU A 65 9.510 4.127 -2.371 1.00 0.00 O ATOM 994 CB LEU A 65 7.226 2.356 -1.188 1.00 0.00 C ATOM 995 CG LEU A 65 6.144 1.306 -1.442 1.00 0.00 C ATOM 996 CD1 LEU A 65 6.332 0.138 -0.473 1.00 0.00 C ATOM 997 CD2 LEU A 65 4.765 1.932 -1.224 1.00 0.00 C ATOM 0 H LEU A 65 8.209 1.931 -3.592 1.00 0.00 H new ATOM 0 HA LEU A 65 6.278 3.875 -2.385 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.200 1.876 -1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.037 2.868 -0.244 1.00 0.00 H new ATOM 0 HG LEU A 65 6.221 0.945 -2.467 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.561 -0.612 -0.653 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.315 -0.308 -0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.254 0.500 0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.993 1.184 -1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 65 4.687 2.293 -0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 65 4.631 2.766 -1.913 1.00 0.00 H new ATOM 1009 N GLU A 66 8.004 5.546 -1.607 1.00 0.00 N ATOM 1010 CA GLU A 66 9.034 6.595 -1.348 1.00 0.00 C ATOM 1011 C GLU A 66 9.127 6.853 0.156 1.00 0.00 C ATOM 1012 O GLU A 66 8.477 7.735 0.683 1.00 0.00 O ATOM 1013 CB GLU A 66 8.637 7.888 -2.064 1.00 0.00 C ATOM 1014 CG GLU A 66 9.881 8.746 -2.297 1.00 0.00 C ATOM 1015 CD GLU A 66 10.071 9.703 -1.120 1.00 0.00 C ATOM 1016 OE1 GLU A 66 10.729 9.316 -0.167 1.00 0.00 O ATOM 1017 OE2 GLU A 66 9.555 10.806 -1.189 1.00 0.00 O ATOM 0 H GLU A 66 7.049 5.811 -1.368 1.00 0.00 H new ATOM 0 HA GLU A 66 10.001 6.257 -1.721 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.159 7.657 -3.016 1.00 0.00 H new ATOM 0 HB3 GLU A 66 7.910 8.438 -1.467 1.00 0.00 H new ATOM 0 HG2 GLU A 66 10.759 8.109 -2.407 1.00 0.00 H new ATOM 0 HG3 GLU A 66 9.778 9.310 -3.224 1.00 0.00 H new ATOM 1024 N VAL A 67 9.931 6.087 0.852 1.00 0.00 N ATOM 1025 CA VAL A 67 10.073 6.276 2.329 1.00 0.00 C ATOM 1026 C VAL A 67 10.545 7.704 2.625 1.00 0.00 C ATOM 1027 O VAL A 67 11.625 8.103 2.230 1.00 0.00 O ATOM 1028 CB VAL A 67 11.094 5.272 2.875 1.00 0.00 C ATOM 1029 CG1 VAL A 67 11.172 5.393 4.400 1.00 0.00 C ATOM 1030 CG2 VAL A 67 10.664 3.849 2.502 1.00 0.00 C ATOM 0 H VAL A 67 10.497 5.336 0.458 1.00 0.00 H new ATOM 0 HA VAL A 67 9.109 6.111 2.809 1.00 0.00 H new ATOM 0 HB VAL A 67 12.072 5.484 2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 67 11.899 4.678 4.785 1.00 0.00 H new ATOM 0 HG12 VAL A 67 11.479 6.403 4.670 1.00 0.00 H new ATOM 0 HG13 VAL A 67 10.193 5.184 4.832 1.00 0.00 H new ATOM 0 HG21 VAL A 67 11.391 3.136 2.891 1.00 0.00 H new ATOM 0 HG22 VAL A 67 9.685 3.640 2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.610 3.758 1.417 1.00 0.00 H new ATOM 1040 N VAL A 68 9.740 8.470 3.316 1.00 0.00 N ATOM 1041 CA VAL A 68 10.129 9.873 3.644 1.00 0.00 C ATOM 1042 C VAL A 68 10.377 9.997 5.148 1.00 0.00 C ATOM 1043 O VAL A 68 11.183 10.797 5.588 1.00 0.00 O ATOM 1044 CB VAL A 68 9.004 10.824 3.230 1.00 0.00 C ATOM 1045 CG1 VAL A 68 8.856 10.812 1.707 1.00 0.00 C ATOM 1046 CG2 VAL A 68 7.691 10.370 3.871 1.00 0.00 C ATOM 0 H VAL A 68 8.827 8.182 3.668 1.00 0.00 H new ATOM 0 HA VAL A 68 11.040 10.133 3.105 1.00 0.00 H new ATOM 0 HB VAL A 68 9.244 11.834 3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.054 11.490 1.414 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.790 11.135 1.248 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.618 9.802 1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 68 6.889 11.047 3.577 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.454 9.360 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.794 10.379 4.956 1.00 0.00 H new