USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 475 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 2 SER OG : rot 16:sc= 0.856 USER MOD Single : A 4 LYS NZ :NH3+ -151:sc= -0.263 (180deg=-1.4!) USER MOD Single : A 9 LYS NZ :NH3+ 158:sc= 0.726 (180deg=0.476) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.809 K(o=-0.81,f=-8.2!) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= -1.31 (180deg=-1.72) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -171:sc= 1.24 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 36 GLN : amide:sc= -10.9! C(o=-11!,f=-8.3!) USER MOD Single : A 41 LYS NZ :NH3+ 148:sc= -0.163 (180deg=-1.08) USER MOD Single : A 51 ASN : amide:sc= -4.61! K(o=-4.6!,f=-1.9) USER MOD Single : A 55 ASN : amide:sc= -5.44! C(o=-5.4!,f=-6.7!) USER MOD Single : A 60 THR OG1 : rot -64:sc= 1.02 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 CYS SG : rot -85:sc= 0.491 USER MOD ----------------------------------------------------------------- ATOM 11 N SER A 2 -8.480 -9.761 1.936 1.00 0.00 N ATOM 12 CA SER A 2 -8.821 -8.483 2.623 1.00 0.00 C ATOM 13 C SER A 2 -7.883 -7.380 2.138 1.00 0.00 C ATOM 14 O SER A 2 -7.537 -6.484 2.877 1.00 0.00 O ATOM 15 CB SER A 2 -8.655 -8.654 4.137 1.00 0.00 C ATOM 16 OG SER A 2 -8.471 -10.032 4.435 1.00 0.00 O ATOM 0 HA SER A 2 -9.853 -8.215 2.396 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.800 -8.076 4.489 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.534 -8.272 4.657 1.00 0.00 H new ATOM 0 HG SER A 2 -8.236 -10.515 3.616 1.00 0.00 H new ATOM 22 N ALA A 3 -7.465 -7.432 0.907 1.00 0.00 N ATOM 23 CA ALA A 3 -6.548 -6.376 0.405 1.00 0.00 C ATOM 24 C ALA A 3 -7.343 -5.113 0.096 1.00 0.00 C ATOM 25 O ALA A 3 -6.889 -4.006 0.324 1.00 0.00 O ATOM 26 CB ALA A 3 -5.856 -6.861 -0.863 1.00 0.00 C ATOM 0 H ALA A 3 -7.716 -8.154 0.231 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.800 -6.157 1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.184 -6.085 -1.230 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.284 -7.763 -0.643 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.604 -7.082 -1.624 1.00 0.00 H new ATOM 32 N LYS A 4 -8.537 -5.265 -0.392 1.00 0.00 N ATOM 33 CA LYS A 4 -9.368 -4.071 -0.686 1.00 0.00 C ATOM 34 C LYS A 4 -9.930 -3.573 0.645 1.00 0.00 C ATOM 35 O LYS A 4 -10.068 -2.388 0.875 1.00 0.00 O ATOM 36 CB LYS A 4 -10.496 -4.464 -1.645 1.00 0.00 C ATOM 37 CG LYS A 4 -11.419 -3.264 -1.901 1.00 0.00 C ATOM 38 CD LYS A 4 -10.698 -2.233 -2.774 1.00 0.00 C ATOM 39 CE LYS A 4 -11.720 -1.271 -3.383 1.00 0.00 C ATOM 40 NZ LYS A 4 -12.724 -2.042 -4.168 1.00 0.00 N ATOM 0 H LYS A 4 -8.974 -6.163 -0.600 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.784 -3.283 -1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.076 -4.816 -2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.070 -5.290 -1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.333 -3.595 -2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.713 -2.811 -0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.973 -1.679 -2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.142 -2.737 -3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.216 -0.705 -2.595 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.217 -0.549 -4.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.089 -1.450 -4.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.276 -2.892 -4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.509 -2.323 -3.546 1.00 0.00 H new ATOM 54 N ARG A 5 -10.233 -4.483 1.530 1.00 0.00 N ATOM 55 CA ARG A 5 -10.763 -4.093 2.864 1.00 0.00 C ATOM 56 C ARG A 5 -9.699 -3.286 3.601 1.00 0.00 C ATOM 57 O ARG A 5 -9.947 -2.204 4.095 1.00 0.00 O ATOM 58 CB ARG A 5 -11.051 -5.357 3.669 1.00 0.00 C ATOM 59 CG ARG A 5 -11.878 -5.001 4.906 1.00 0.00 C ATOM 60 CD ARG A 5 -11.917 -6.199 5.856 1.00 0.00 C ATOM 61 NE ARG A 5 -10.526 -6.580 6.230 1.00 0.00 N ATOM 62 CZ ARG A 5 -10.317 -7.370 7.249 1.00 0.00 C ATOM 63 NH1 ARG A 5 -11.327 -7.822 7.941 1.00 0.00 N ATOM 64 NH2 ARG A 5 -9.100 -7.707 7.575 1.00 0.00 N ATOM 0 H ARG A 5 -10.135 -5.488 1.383 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.672 -3.503 2.744 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.590 -6.077 3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.116 -5.831 3.968 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.444 -4.138 5.410 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.890 -4.723 4.612 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.490 -5.950 6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.420 -7.040 5.378 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.737 -6.224 5.690 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.279 -7.558 7.686 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.165 -8.439 8.737 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.311 -7.354 7.034 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.937 -8.324 8.371 1.00 0.00 H new ATOM 78 N VAL A 6 -8.509 -3.815 3.675 1.00 0.00 N ATOM 79 CA VAL A 6 -7.418 -3.098 4.379 1.00 0.00 C ATOM 80 C VAL A 6 -7.223 -1.746 3.690 1.00 0.00 C ATOM 81 O VAL A 6 -6.974 -0.738 4.320 1.00 0.00 O ATOM 82 CB VAL A 6 -6.136 -3.962 4.317 1.00 0.00 C ATOM 83 CG1 VAL A 6 -5.203 -3.492 3.197 1.00 0.00 C ATOM 84 CG2 VAL A 6 -5.404 -3.906 5.666 1.00 0.00 C ATOM 0 H VAL A 6 -8.248 -4.716 3.276 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.658 -2.926 5.428 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.429 -4.990 4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.311 -4.119 3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.718 -3.566 2.239 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.915 -2.456 3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.502 -4.516 5.616 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.132 -2.874 5.890 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.057 -4.288 6.451 1.00 0.00 H new ATOM 94 N PHE A 7 -7.352 -1.726 2.396 1.00 0.00 N ATOM 95 CA PHE A 7 -7.196 -0.440 1.666 1.00 0.00 C ATOM 96 C PHE A 7 -8.327 0.504 2.100 1.00 0.00 C ATOM 97 O PHE A 7 -8.091 1.645 2.440 1.00 0.00 O ATOM 98 CB PHE A 7 -7.236 -0.676 0.148 1.00 0.00 C ATOM 99 CG PHE A 7 -7.428 0.632 -0.610 1.00 0.00 C ATOM 100 CD1 PHE A 7 -7.260 1.880 0.017 1.00 0.00 C ATOM 101 CD2 PHE A 7 -7.792 0.591 -1.960 1.00 0.00 C ATOM 102 CE1 PHE A 7 -7.460 3.059 -0.700 1.00 0.00 C ATOM 103 CE2 PHE A 7 -7.997 1.779 -2.665 1.00 0.00 C ATOM 104 CZ PHE A 7 -7.831 3.010 -2.031 1.00 0.00 C ATOM 0 H PHE A 7 -7.557 -2.538 1.814 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.232 0.009 1.904 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.310 -1.152 -0.173 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.048 -1.362 -0.094 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.975 1.925 1.058 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.915 -0.360 -2.457 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.325 4.014 -0.214 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.285 1.744 -3.705 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.992 3.926 -2.580 1.00 0.00 H new ATOM 114 N GLU A 8 -9.550 0.053 2.121 1.00 0.00 N ATOM 115 CA GLU A 8 -10.640 0.970 2.554 1.00 0.00 C ATOM 116 C GLU A 8 -10.221 1.617 3.881 1.00 0.00 C ATOM 117 O GLU A 8 -10.479 2.775 4.131 1.00 0.00 O ATOM 118 CB GLU A 8 -11.962 0.179 2.685 1.00 0.00 C ATOM 119 CG GLU A 8 -12.296 -0.127 4.151 1.00 0.00 C ATOM 120 CD GLU A 8 -12.864 1.127 4.821 1.00 0.00 C ATOM 121 OE1 GLU A 8 -12.740 2.193 4.241 1.00 0.00 O ATOM 122 OE2 GLU A 8 -13.420 0.998 5.899 1.00 0.00 O ATOM 0 H GLU A 8 -9.838 -0.891 1.863 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.807 1.758 1.819 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.775 0.752 2.238 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.885 -0.754 2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -13.019 -0.941 4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.401 -0.459 4.677 1.00 0.00 H new ATOM 129 N LYS A 9 -9.571 0.870 4.728 1.00 0.00 N ATOM 130 CA LYS A 9 -9.124 1.434 6.035 1.00 0.00 C ATOM 131 C LYS A 9 -8.039 2.489 5.816 1.00 0.00 C ATOM 132 O LYS A 9 -8.023 3.515 6.467 1.00 0.00 O ATOM 133 CB LYS A 9 -8.552 0.320 6.907 1.00 0.00 C ATOM 134 CG LYS A 9 -9.605 -0.769 7.139 1.00 0.00 C ATOM 135 CD LYS A 9 -10.908 -0.136 7.630 1.00 0.00 C ATOM 136 CE LYS A 9 -11.837 -1.227 8.165 1.00 0.00 C ATOM 137 NZ LYS A 9 -13.213 -0.674 8.320 1.00 0.00 N ATOM 0 H LYS A 9 -9.329 -0.109 4.573 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.983 1.892 6.525 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.673 -0.111 6.428 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.225 0.729 7.863 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.783 -1.318 6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.241 -1.489 7.872 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.698 0.593 8.413 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.393 0.402 6.815 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.849 -2.076 7.482 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.471 -1.594 9.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.903 -1.453 8.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.280 -0.157 9.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.418 -0.026 7.532 1.00 0.00 H new ATOM 151 N PHE A 10 -7.128 2.254 4.914 1.00 0.00 N ATOM 152 CA PHE A 10 -6.050 3.251 4.670 1.00 0.00 C ATOM 153 C PHE A 10 -6.531 4.297 3.690 1.00 0.00 C ATOM 154 O PHE A 10 -5.921 5.336 3.557 1.00 0.00 O ATOM 155 CB PHE A 10 -4.816 2.545 4.127 1.00 0.00 C ATOM 156 CG PHE A 10 -4.534 1.333 4.987 1.00 0.00 C ATOM 157 CD1 PHE A 10 -4.481 1.467 6.383 1.00 0.00 C ATOM 158 CD2 PHE A 10 -4.320 0.079 4.398 1.00 0.00 C ATOM 159 CE1 PHE A 10 -4.216 0.352 7.187 1.00 0.00 C ATOM 160 CE2 PHE A 10 -4.052 -1.035 5.208 1.00 0.00 C ATOM 161 CZ PHE A 10 -4.002 -0.898 6.599 1.00 0.00 C ATOM 0 H PHE A 10 -7.083 1.415 4.336 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.792 3.744 5.608 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.977 2.245 3.092 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.961 3.220 4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.645 2.433 6.838 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.361 -0.029 3.324 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.177 0.458 8.261 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.884 -2.001 4.756 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.798 -1.758 7.219 1.00 0.00 H new ATOM 171 N ASP A 11 -7.613 4.057 3.003 1.00 0.00 N ATOM 172 CA ASP A 11 -8.094 5.093 2.049 1.00 0.00 C ATOM 173 C ASP A 11 -8.167 6.423 2.788 1.00 0.00 C ATOM 174 O ASP A 11 -9.214 6.903 3.174 1.00 0.00 O ATOM 175 CB ASP A 11 -9.471 4.706 1.491 1.00 0.00 C ATOM 176 CG ASP A 11 -10.532 4.826 2.587 1.00 0.00 C ATOM 177 OD1 ASP A 11 -10.156 4.961 3.740 1.00 0.00 O ATOM 178 OD2 ASP A 11 -11.704 4.782 2.254 1.00 0.00 O ATOM 0 H ASP A 11 -8.174 3.207 3.058 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.407 5.176 1.206 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.728 5.353 0.652 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.444 3.685 1.109 1.00 0.00 H new ATOM 183 N LYS A 12 -7.034 7.017 2.971 1.00 0.00 N ATOM 184 CA LYS A 12 -6.954 8.317 3.666 1.00 0.00 C ATOM 185 C LYS A 12 -7.280 9.417 2.662 1.00 0.00 C ATOM 186 O LYS A 12 -7.499 10.560 3.009 1.00 0.00 O ATOM 187 CB LYS A 12 -5.533 8.438 4.204 1.00 0.00 C ATOM 188 CG LYS A 12 -4.862 9.726 3.733 1.00 0.00 C ATOM 189 CD LYS A 12 -3.465 9.785 4.348 1.00 0.00 C ATOM 190 CE LYS A 12 -2.472 10.372 3.341 1.00 0.00 C ATOM 191 NZ LYS A 12 -1.285 10.905 4.066 1.00 0.00 N ATOM 0 H LYS A 12 -6.136 6.646 2.660 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.660 8.402 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.553 8.415 5.294 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.945 7.580 3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.800 9.747 2.645 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.448 10.594 4.036 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.482 10.395 5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.147 8.785 4.644 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.163 9.606 2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.948 11.167 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.611 11.304 3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.587 11.648 4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.827 10.136 4.595 1.00 0.00 H new ATOM 205 N ASN A 13 -7.354 9.047 1.418 1.00 0.00 N ATOM 206 CA ASN A 13 -7.711 10.018 0.342 1.00 0.00 C ATOM 207 C ASN A 13 -9.018 9.559 -0.325 1.00 0.00 C ATOM 208 O ASN A 13 -9.375 10.024 -1.389 1.00 0.00 O ATOM 209 CB ASN A 13 -6.593 10.062 -0.702 1.00 0.00 C ATOM 210 CG ASN A 13 -6.231 8.636 -1.123 1.00 0.00 C ATOM 211 OD1 ASN A 13 -7.022 7.726 -0.967 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.063 8.402 -1.654 1.00 0.00 N ATOM 0 H ASN A 13 -7.180 8.096 1.092 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.840 11.012 0.769 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.914 10.638 -1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.717 10.565 -0.292 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.813 7.455 -1.939 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.400 9.166 -1.785 1.00 0.00 H new ATOM 219 N LYS A 14 -9.725 8.643 0.306 1.00 0.00 N ATOM 220 CA LYS A 14 -11.010 8.127 -0.273 1.00 0.00 C ATOM 221 C LYS A 14 -10.952 8.316 -1.786 1.00 0.00 C ATOM 222 O LYS A 14 -11.825 8.897 -2.403 1.00 0.00 O ATOM 223 CB LYS A 14 -12.192 8.907 0.307 1.00 0.00 C ATOM 224 CG LYS A 14 -12.027 9.047 1.829 1.00 0.00 C ATOM 225 CD LYS A 14 -11.301 10.359 2.166 1.00 0.00 C ATOM 226 CE LYS A 14 -12.326 11.477 2.390 1.00 0.00 C ATOM 227 NZ LYS A 14 -13.135 11.667 1.154 1.00 0.00 N ATOM 0 H LYS A 14 -9.464 8.230 1.201 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.141 7.073 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.250 9.893 -0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.126 8.393 0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -13.004 9.030 2.311 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.463 8.200 2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.691 10.228 3.060 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.625 10.630 1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.977 11.225 3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.816 12.405 2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.709 12.529 1.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.501 11.757 0.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.760 10.847 1.019 1.00 0.00 H new ATOM 241 N ASP A 15 -9.876 7.866 -2.355 1.00 0.00 N ATOM 242 CA ASP A 15 -9.657 8.044 -3.807 1.00 0.00 C ATOM 243 C ASP A 15 -9.717 6.717 -4.533 1.00 0.00 C ATOM 244 O ASP A 15 -10.010 6.680 -5.711 1.00 0.00 O ATOM 245 CB ASP A 15 -8.282 8.682 -4.030 1.00 0.00 C ATOM 246 CG ASP A 15 -8.228 9.305 -5.426 1.00 0.00 C ATOM 247 OD1 ASP A 15 -9.172 9.115 -6.176 1.00 0.00 O ATOM 248 OD2 ASP A 15 -7.243 9.963 -5.723 1.00 0.00 O ATOM 0 H ASP A 15 -9.128 7.375 -1.866 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.443 8.687 -4.202 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.096 9.444 -3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.499 7.931 -3.925 1.00 0.00 H new ATOM 253 N GLY A 16 -9.387 5.621 -3.901 1.00 0.00 N ATOM 254 CA GLY A 16 -9.380 4.340 -4.650 1.00 0.00 C ATOM 255 C GLY A 16 -7.937 4.104 -5.015 1.00 0.00 C ATOM 256 O GLY A 16 -7.597 3.247 -5.803 1.00 0.00 O ATOM 0 H GLY A 16 -9.127 5.561 -2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.770 3.525 -4.040 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.007 4.401 -5.540 1.00 0.00 H new ATOM 260 N LYS A 17 -7.088 4.866 -4.380 1.00 0.00 N ATOM 261 CA LYS A 17 -5.638 4.741 -4.581 1.00 0.00 C ATOM 262 C LYS A 17 -4.913 5.175 -3.327 1.00 0.00 C ATOM 263 O LYS A 17 -5.327 6.063 -2.610 1.00 0.00 O ATOM 264 CB LYS A 17 -5.152 5.609 -5.713 1.00 0.00 C ATOM 265 CG LYS A 17 -5.843 5.240 -7.035 1.00 0.00 C ATOM 266 CD LYS A 17 -7.010 6.198 -7.293 1.00 0.00 C ATOM 267 CE LYS A 17 -6.468 7.526 -7.830 1.00 0.00 C ATOM 268 NZ LYS A 17 -6.318 7.439 -9.311 1.00 0.00 N ATOM 0 H LYS A 17 -7.360 5.588 -3.713 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.434 3.697 -4.818 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.344 6.656 -5.480 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.073 5.499 -5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.129 5.292 -7.857 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.206 4.213 -6.993 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.704 5.759 -8.010 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.568 6.366 -6.372 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.145 8.339 -7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.506 7.752 -7.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.950 8.341 -9.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.656 6.673 -9.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.244 7.243 -9.743 1.00 0.00 H new ATOM 282 N LEU A 18 -3.814 4.550 -3.091 1.00 0.00 N ATOM 283 CA LEU A 18 -2.983 4.880 -1.921 1.00 0.00 C ATOM 284 C LEU A 18 -1.665 5.441 -2.358 1.00 0.00 C ATOM 285 O LEU A 18 -1.194 5.185 -3.431 1.00 0.00 O ATOM 286 CB LEU A 18 -2.702 3.655 -1.137 1.00 0.00 C ATOM 287 CG LEU A 18 -3.488 3.681 0.143 1.00 0.00 C ATOM 288 CD1 LEU A 18 -4.975 3.633 -0.115 1.00 0.00 C ATOM 289 CD2 LEU A 18 -3.045 2.493 0.965 1.00 0.00 C ATOM 0 H LEU A 18 -3.444 3.801 -3.677 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.528 5.609 -1.321 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.965 2.771 -1.718 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.636 3.588 -0.919 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.300 4.612 0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.510 3.654 0.835 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.268 4.494 -0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.222 2.716 -0.651 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.595 2.476 1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.243 1.574 0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.977 2.570 1.170 1.00 0.00 H new ATOM 301 N SER A 19 -1.057 6.161 -1.494 1.00 0.00 N ATOM 302 CA SER A 19 0.263 6.732 -1.784 1.00 0.00 C ATOM 303 C SER A 19 1.275 5.925 -1.008 1.00 0.00 C ATOM 304 O SER A 19 0.965 5.360 0.021 1.00 0.00 O ATOM 305 CB SER A 19 0.307 8.168 -1.297 1.00 0.00 C ATOM 306 OG SER A 19 -0.902 8.826 -1.652 1.00 0.00 O ATOM 0 H SER A 19 -1.427 6.387 -0.571 1.00 0.00 H new ATOM 0 HA SER A 19 0.470 6.708 -2.854 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.443 8.193 -0.216 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.159 8.687 -1.737 1.00 0.00 H new ATOM 0 HG SER A 19 -0.875 9.753 -1.336 1.00 0.00 H new ATOM 312 N LEU A 20 2.480 5.871 -1.460 1.00 0.00 N ATOM 313 CA LEU A 20 3.483 5.110 -0.704 1.00 0.00 C ATOM 314 C LEU A 20 3.400 5.607 0.717 1.00 0.00 C ATOM 315 O LEU A 20 3.742 4.946 1.670 1.00 0.00 O ATOM 316 CB LEU A 20 4.847 5.417 -1.294 1.00 0.00 C ATOM 317 CG LEU A 20 5.906 4.455 -0.773 1.00 0.00 C ATOM 318 CD1 LEU A 20 6.618 5.078 0.409 1.00 0.00 C ATOM 319 CD2 LEU A 20 5.295 3.124 -0.334 1.00 0.00 C ATOM 0 H LEU A 20 2.812 6.318 -2.315 1.00 0.00 H new ATOM 0 HA LEU A 20 3.318 4.033 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.798 5.353 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.130 6.440 -1.048 1.00 0.00 H new ATOM 0 HG LEU A 20 6.606 4.261 -1.586 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.376 4.389 0.782 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.094 6.008 0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.897 5.286 1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.083 2.465 0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.571 3.301 0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.795 2.656 -1.182 1.00 0.00 H new ATOM 331 N ASP A 21 2.873 6.771 0.823 1.00 0.00 N ATOM 332 CA ASP A 21 2.660 7.389 2.147 1.00 0.00 C ATOM 333 C ASP A 21 1.594 6.584 2.907 1.00 0.00 C ATOM 334 O ASP A 21 1.768 6.283 4.070 1.00 0.00 O ATOM 335 CB ASP A 21 2.192 8.838 1.973 1.00 0.00 C ATOM 336 CG ASP A 21 2.857 9.443 0.733 1.00 0.00 C ATOM 337 OD1 ASP A 21 3.984 9.074 0.452 1.00 0.00 O ATOM 338 OD2 ASP A 21 2.226 10.263 0.087 1.00 0.00 O ATOM 0 H ASP A 21 2.571 7.340 0.032 1.00 0.00 H new ATOM 0 HA ASP A 21 3.593 7.386 2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.107 8.871 1.870 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.446 9.422 2.857 1.00 0.00 H new ATOM 343 N GLU A 22 0.484 6.224 2.282 1.00 0.00 N ATOM 344 CA GLU A 22 -0.544 5.450 3.021 1.00 0.00 C ATOM 345 C GLU A 22 -0.055 4.012 3.204 1.00 0.00 C ATOM 346 O GLU A 22 -0.195 3.429 4.256 1.00 0.00 O ATOM 347 CB GLU A 22 -1.849 5.458 2.236 1.00 0.00 C ATOM 348 CG GLU A 22 -2.420 6.876 2.191 1.00 0.00 C ATOM 349 CD GLU A 22 -3.749 6.882 1.435 1.00 0.00 C ATOM 350 OE1 GLU A 22 -4.620 6.111 1.799 1.00 0.00 O ATOM 351 OE2 GLU A 22 -3.875 7.660 0.504 1.00 0.00 O ATOM 0 H GLU A 22 0.262 6.435 1.309 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.714 5.902 3.998 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.677 5.094 1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.567 4.782 2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.567 7.250 3.204 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.712 7.546 1.704 1.00 0.00 H new ATOM 358 N PHE A 23 0.549 3.453 2.189 1.00 0.00 N ATOM 359 CA PHE A 23 1.081 2.076 2.279 1.00 0.00 C ATOM 360 C PHE A 23 2.319 2.085 3.190 1.00 0.00 C ATOM 361 O PHE A 23 2.654 1.091 3.794 1.00 0.00 O ATOM 362 CB PHE A 23 1.470 1.609 0.895 1.00 0.00 C ATOM 363 CG PHE A 23 2.031 0.208 0.942 1.00 0.00 C ATOM 364 CD1 PHE A 23 1.244 -0.851 1.403 1.00 0.00 C ATOM 365 CD2 PHE A 23 3.342 -0.029 0.517 1.00 0.00 C ATOM 366 CE1 PHE A 23 1.769 -2.149 1.441 1.00 0.00 C ATOM 367 CE2 PHE A 23 3.870 -1.324 0.554 1.00 0.00 C ATOM 368 CZ PHE A 23 3.084 -2.385 1.018 1.00 0.00 C ATOM 0 H PHE A 23 0.695 3.907 1.288 1.00 0.00 H new ATOM 0 HA PHE A 23 0.328 1.403 2.690 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.600 1.636 0.239 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.210 2.288 0.471 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.231 -0.668 1.730 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.949 0.790 0.159 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.161 -2.968 1.796 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.883 -1.505 0.225 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.491 -3.385 1.050 1.00 0.00 H new ATOM 378 N ARG A 24 2.984 3.216 3.321 1.00 0.00 N ATOM 379 CA ARG A 24 4.169 3.302 4.232 1.00 0.00 C ATOM 380 C ARG A 24 3.649 3.470 5.657 1.00 0.00 C ATOM 381 O ARG A 24 4.221 2.985 6.607 1.00 0.00 O ATOM 382 CB ARG A 24 5.040 4.498 3.844 1.00 0.00 C ATOM 383 CG ARG A 24 6.126 4.691 4.893 1.00 0.00 C ATOM 384 CD ARG A 24 7.078 5.799 4.453 1.00 0.00 C ATOM 385 NE ARG A 24 6.412 7.122 4.623 1.00 0.00 N ATOM 386 CZ ARG A 24 7.122 8.216 4.602 1.00 0.00 C ATOM 387 NH1 ARG A 24 8.414 8.155 4.433 1.00 0.00 N ATOM 388 NH2 ARG A 24 6.538 9.375 4.750 1.00 0.00 N ATOM 0 H ARG A 24 2.753 4.082 2.834 1.00 0.00 H new ATOM 0 HA ARG A 24 4.777 2.401 4.155 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.489 4.333 2.865 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.429 5.397 3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.676 4.945 5.853 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.677 3.761 5.035 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.994 5.762 5.043 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.364 5.655 3.411 1.00 0.00 H new ATOM 0 HE ARG A 24 5.402 7.172 4.756 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.871 7.251 4.317 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.967 9.012 4.417 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.528 9.424 4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.092 10.231 4.734 1.00 0.00 H new ATOM 402 N GLU A 25 2.517 4.098 5.784 1.00 0.00 N ATOM 403 CA GLU A 25 1.894 4.235 7.128 1.00 0.00 C ATOM 404 C GLU A 25 1.333 2.855 7.425 1.00 0.00 C ATOM 405 O GLU A 25 1.372 2.345 8.526 1.00 0.00 O ATOM 406 CB GLU A 25 0.766 5.270 7.089 1.00 0.00 C ATOM 407 CG GLU A 25 1.363 6.678 7.152 1.00 0.00 C ATOM 408 CD GLU A 25 0.251 7.714 6.990 1.00 0.00 C ATOM 409 OE1 GLU A 25 -0.905 7.323 7.019 1.00 0.00 O ATOM 410 OE2 GLU A 25 0.570 8.882 6.839 1.00 0.00 O ATOM 0 H GLU A 25 1.996 4.522 5.017 1.00 0.00 H new ATOM 0 HA GLU A 25 2.603 4.570 7.885 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.181 5.152 6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.086 5.114 7.926 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.875 6.825 8.103 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.108 6.804 6.366 1.00 0.00 H new ATOM 417 N VAL A 26 0.849 2.257 6.383 1.00 0.00 N ATOM 418 CA VAL A 26 0.286 0.884 6.409 1.00 0.00 C ATOM 419 C VAL A 26 1.396 -0.107 6.715 1.00 0.00 C ATOM 420 O VAL A 26 1.235 -1.056 7.457 1.00 0.00 O ATOM 421 CB VAL A 26 -0.175 0.626 4.977 1.00 0.00 C ATOM 422 CG1 VAL A 26 0.018 -0.824 4.546 1.00 0.00 C ATOM 423 CG2 VAL A 26 -1.619 1.000 4.795 1.00 0.00 C ATOM 0 H VAL A 26 0.819 2.690 5.460 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.507 0.782 7.150 1.00 0.00 H new ATOM 0 HB VAL A 26 0.453 1.255 4.346 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.327 -0.948 3.520 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.075 -1.084 4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.555 -1.478 5.203 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.918 0.805 3.765 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.236 0.408 5.471 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.751 2.059 5.017 1.00 0.00 H new ATOM 433 N ALA A 27 2.506 0.103 6.087 1.00 0.00 N ATOM 434 CA ALA A 27 3.649 -0.816 6.244 1.00 0.00 C ATOM 435 C ALA A 27 4.344 -0.550 7.578 1.00 0.00 C ATOM 436 O ALA A 27 4.785 -1.450 8.257 1.00 0.00 O ATOM 437 CB ALA A 27 4.626 -0.591 5.084 1.00 0.00 C ATOM 0 H ALA A 27 2.672 0.889 5.459 1.00 0.00 H new ATOM 0 HA ALA A 27 3.302 -1.849 6.233 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.476 -1.265 5.188 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.120 -0.789 4.139 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.977 0.441 5.099 1.00 0.00 H new ATOM 443 N LEU A 28 4.434 0.688 7.945 1.00 0.00 N ATOM 444 CA LEU A 28 5.094 1.037 9.232 1.00 0.00 C ATOM 445 C LEU A 28 4.144 0.736 10.385 1.00 0.00 C ATOM 446 O LEU A 28 4.564 0.435 11.485 1.00 0.00 O ATOM 447 CB LEU A 28 5.439 2.526 9.250 1.00 0.00 C ATOM 448 CG LEU A 28 6.782 2.787 8.537 1.00 0.00 C ATOM 449 CD1 LEU A 28 6.981 1.825 7.357 1.00 0.00 C ATOM 450 CD2 LEU A 28 6.800 4.228 8.018 1.00 0.00 C ATOM 0 H LEU A 28 4.079 1.481 7.410 1.00 0.00 H new ATOM 0 HA LEU A 28 6.006 0.449 9.337 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.647 3.093 8.761 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.495 2.878 10.280 1.00 0.00 H new ATOM 0 HG LEU A 28 7.589 2.626 9.251 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.936 2.034 6.875 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.975 0.797 7.720 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.174 1.960 6.637 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.746 4.421 7.512 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.978 4.373 7.317 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.689 4.918 8.855 1.00 0.00 H new ATOM 462 N ALA A 29 2.866 0.831 10.155 1.00 0.00 N ATOM 463 CA ALA A 29 1.882 0.569 11.241 1.00 0.00 C ATOM 464 C ALA A 29 1.712 -0.934 11.503 1.00 0.00 C ATOM 465 O ALA A 29 1.922 -1.409 12.602 1.00 0.00 O ATOM 466 CB ALA A 29 0.537 1.154 10.809 1.00 0.00 C ATOM 0 H ALA A 29 2.457 1.081 9.255 1.00 0.00 H new ATOM 0 HA ALA A 29 2.242 1.029 12.161 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.204 0.976 11.588 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.642 2.227 10.647 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.213 0.677 9.884 1.00 0.00 H new ATOM 472 N PHE A 30 1.288 -1.680 10.514 1.00 0.00 N ATOM 473 CA PHE A 30 1.057 -3.143 10.719 1.00 0.00 C ATOM 474 C PHE A 30 2.360 -3.933 10.571 1.00 0.00 C ATOM 475 O PHE A 30 2.662 -4.791 11.375 1.00 0.00 O ATOM 476 CB PHE A 30 0.038 -3.641 9.681 1.00 0.00 C ATOM 477 CG PHE A 30 -1.354 -3.595 10.268 1.00 0.00 C ATOM 478 CD1 PHE A 30 -1.982 -2.363 10.489 1.00 0.00 C ATOM 479 CD2 PHE A 30 -2.019 -4.786 10.591 1.00 0.00 C ATOM 480 CE1 PHE A 30 -3.273 -2.321 11.031 1.00 0.00 C ATOM 481 CE2 PHE A 30 -3.308 -4.744 11.132 1.00 0.00 C ATOM 482 CZ PHE A 30 -3.936 -3.512 11.353 1.00 0.00 C ATOM 0 H PHE A 30 1.092 -1.339 9.573 1.00 0.00 H new ATOM 0 HA PHE A 30 0.676 -3.297 11.729 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.086 -3.022 8.785 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.282 -4.659 9.378 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.471 -1.445 10.241 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.536 -5.737 10.422 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.757 -1.371 11.201 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.819 -5.662 11.380 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.931 -3.480 11.772 1.00 0.00 H new ATOM 492 N SER A 31 3.124 -3.668 9.546 1.00 0.00 N ATOM 493 CA SER A 31 4.401 -4.421 9.345 1.00 0.00 C ATOM 494 C SER A 31 5.586 -3.477 9.547 1.00 0.00 C ATOM 495 O SER A 31 6.285 -3.148 8.608 1.00 0.00 O ATOM 496 CB SER A 31 4.437 -4.973 7.920 1.00 0.00 C ATOM 497 OG SER A 31 5.598 -5.778 7.757 1.00 0.00 O ATOM 0 H SER A 31 2.921 -2.963 8.837 1.00 0.00 H new ATOM 0 HA SER A 31 4.460 -5.240 10.062 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.541 -5.562 7.723 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.444 -4.154 7.201 1.00 0.00 H new ATOM 0 HG SER A 31 5.703 -6.014 6.812 1.00 0.00 H new ATOM 503 N PRO A 32 5.818 -3.037 10.756 1.00 0.00 N ATOM 504 CA PRO A 32 6.938 -2.107 11.058 1.00 0.00 C ATOM 505 C PRO A 32 8.276 -2.647 10.554 1.00 0.00 C ATOM 506 O PRO A 32 9.217 -1.906 10.356 1.00 0.00 O ATOM 507 CB PRO A 32 6.937 -1.975 12.592 1.00 0.00 C ATOM 508 CG PRO A 32 6.017 -3.043 13.100 1.00 0.00 C ATOM 509 CD PRO A 32 5.053 -3.373 11.963 1.00 0.00 C ATOM 0 HA PRO A 32 6.807 -1.146 10.560 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.942 -2.102 12.995 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.594 -0.987 12.898 1.00 0.00 H new ATOM 0 HG2 PRO A 32 6.579 -3.928 13.399 1.00 0.00 H new ATOM 0 HG3 PRO A 32 5.474 -2.699 13.980 1.00 0.00 H new ATOM 0 HD2 PRO A 32 4.763 -4.424 11.975 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.136 -2.788 12.032 1.00 0.00 H new ATOM 517 N TYR A 33 8.373 -3.931 10.337 1.00 0.00 N ATOM 518 CA TYR A 33 9.653 -4.500 9.841 1.00 0.00 C ATOM 519 C TYR A 33 9.825 -4.137 8.364 1.00 0.00 C ATOM 520 O TYR A 33 10.890 -4.298 7.801 1.00 0.00 O ATOM 521 CB TYR A 33 9.635 -6.029 10.003 1.00 0.00 C ATOM 522 CG TYR A 33 8.559 -6.425 10.989 1.00 0.00 C ATOM 523 CD1 TYR A 33 8.778 -6.270 12.363 1.00 0.00 C ATOM 524 CD2 TYR A 33 7.345 -6.946 10.527 1.00 0.00 C ATOM 525 CE1 TYR A 33 7.782 -6.637 13.275 1.00 0.00 C ATOM 526 CE2 TYR A 33 6.349 -7.312 11.440 1.00 0.00 C ATOM 527 CZ TYR A 33 6.567 -7.160 12.814 1.00 0.00 C ATOM 528 OH TYR A 33 5.586 -7.521 13.713 1.00 0.00 O ATOM 0 H TYR A 33 7.622 -4.606 10.482 1.00 0.00 H new ATOM 0 HA TYR A 33 10.484 -4.091 10.415 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.451 -6.504 9.039 1.00 0.00 H new ATOM 0 HB3 TYR A 33 10.607 -6.379 10.351 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.715 -5.868 12.719 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.177 -7.066 9.467 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.950 -6.517 14.335 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.411 -7.712 11.084 1.00 0.00 H new ATOM 0 HH TYR A 33 4.807 -7.864 13.227 1.00 0.00 H new ATOM 538 N PHE A 34 8.793 -3.641 7.728 1.00 0.00 N ATOM 539 CA PHE A 34 8.935 -3.272 6.293 1.00 0.00 C ATOM 540 C PHE A 34 9.904 -2.122 6.189 1.00 0.00 C ATOM 541 O PHE A 34 9.679 -1.042 6.700 1.00 0.00 O ATOM 542 CB PHE A 34 7.582 -2.845 5.689 1.00 0.00 C ATOM 543 CG PHE A 34 6.916 -4.005 4.983 1.00 0.00 C ATOM 544 CD1 PHE A 34 7.036 -5.294 5.504 1.00 0.00 C ATOM 545 CD2 PHE A 34 6.178 -3.789 3.807 1.00 0.00 C ATOM 546 CE1 PHE A 34 6.423 -6.373 4.857 1.00 0.00 C ATOM 547 CE2 PHE A 34 5.566 -4.870 3.160 1.00 0.00 C ATOM 548 CZ PHE A 34 5.688 -6.162 3.685 1.00 0.00 C ATOM 0 H PHE A 34 7.872 -3.479 8.136 1.00 0.00 H new ATOM 0 HA PHE A 34 9.297 -4.140 5.741 1.00 0.00 H new ATOM 0 HB2 PHE A 34 6.929 -2.471 6.478 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.735 -2.026 4.986 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.603 -5.459 6.408 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.083 -2.792 3.403 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.517 -7.369 5.263 1.00 0.00 H new ATOM 0 HE2 PHE A 34 4.999 -4.707 2.255 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.215 -6.995 3.186 1.00 0.00 H new ATOM 558 N THR A 35 10.993 -2.351 5.533 1.00 0.00 N ATOM 559 CA THR A 35 11.988 -1.281 5.396 1.00 0.00 C ATOM 560 C THR A 35 11.545 -0.316 4.322 1.00 0.00 C ATOM 561 O THR A 35 10.983 -0.689 3.314 1.00 0.00 O ATOM 562 CB THR A 35 13.342 -1.880 5.043 1.00 0.00 C ATOM 563 OG1 THR A 35 13.203 -3.277 4.820 1.00 0.00 O ATOM 564 CG2 THR A 35 14.271 -1.633 6.211 1.00 0.00 C ATOM 0 H THR A 35 11.234 -3.236 5.086 1.00 0.00 H new ATOM 0 HA THR A 35 12.079 -0.744 6.340 1.00 0.00 H new ATOM 0 HB THR A 35 13.741 -1.424 4.137 1.00 0.00 H new ATOM 0 HG1 THR A 35 14.075 -3.660 4.591 1.00 0.00 H new ATOM 0 HG21 THR A 35 15.253 -2.051 5.990 1.00 0.00 H new ATOM 0 HG22 THR A 35 14.364 -0.560 6.382 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.867 -2.109 7.104 1.00 0.00 H new ATOM 572 N GLN A 36 11.796 0.928 4.541 1.00 0.00 N ATOM 573 CA GLN A 36 11.392 1.951 3.563 1.00 0.00 C ATOM 574 C GLN A 36 11.886 1.561 2.176 1.00 0.00 C ATOM 575 O GLN A 36 11.273 1.887 1.190 1.00 0.00 O ATOM 576 CB GLN A 36 12.023 3.265 3.984 1.00 0.00 C ATOM 577 CG GLN A 36 11.382 4.421 3.210 1.00 0.00 C ATOM 578 CD GLN A 36 9.858 4.333 3.279 1.00 0.00 C ATOM 579 OE1 GLN A 36 9.300 3.959 4.292 1.00 0.00 O ATOM 580 NE2 GLN A 36 9.156 4.673 2.235 1.00 0.00 N ATOM 0 H GLN A 36 12.272 1.286 5.369 1.00 0.00 H new ATOM 0 HA GLN A 36 10.306 2.042 3.529 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.891 3.415 5.055 1.00 0.00 H new ATOM 0 HB3 GLN A 36 13.096 3.240 3.796 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.716 5.373 3.624 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.707 4.394 2.170 1.00 0.00 H new ATOM 0 HE21 GLN A 36 9.625 4.987 1.385 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.138 4.625 2.268 1.00 0.00 H new ATOM 589 N GLU A 37 12.974 0.852 2.104 1.00 0.00 N ATOM 590 CA GLU A 37 13.495 0.429 0.773 1.00 0.00 C ATOM 591 C GLU A 37 12.613 -0.700 0.235 1.00 0.00 C ATOM 592 O GLU A 37 12.339 -0.776 -0.944 1.00 0.00 O ATOM 593 CB GLU A 37 14.935 -0.064 0.916 1.00 0.00 C ATOM 594 CG GLU A 37 15.858 1.126 1.185 1.00 0.00 C ATOM 595 CD GLU A 37 15.554 1.707 2.567 1.00 0.00 C ATOM 596 OE1 GLU A 37 15.140 0.950 3.429 1.00 0.00 O ATOM 597 OE2 GLU A 37 15.738 2.901 2.739 1.00 0.00 O ATOM 0 H GLU A 37 13.526 0.546 2.906 1.00 0.00 H new ATOM 0 HA GLU A 37 13.478 1.273 0.083 1.00 0.00 H new ATOM 0 HB2 GLU A 37 15.005 -0.784 1.732 1.00 0.00 H new ATOM 0 HB3 GLU A 37 15.246 -0.581 0.008 1.00 0.00 H new ATOM 0 HG2 GLU A 37 16.900 0.810 1.133 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.717 1.889 0.419 1.00 0.00 H new ATOM 604 N ASP A 38 12.154 -1.570 1.092 1.00 0.00 N ATOM 605 CA ASP A 38 11.278 -2.682 0.626 1.00 0.00 C ATOM 606 C ASP A 38 9.901 -2.109 0.285 1.00 0.00 C ATOM 607 O ASP A 38 9.251 -2.527 -0.654 1.00 0.00 O ATOM 608 CB ASP A 38 11.142 -3.728 1.741 1.00 0.00 C ATOM 609 CG ASP A 38 11.135 -5.134 1.135 1.00 0.00 C ATOM 610 OD1 ASP A 38 10.059 -5.612 0.809 1.00 0.00 O ATOM 611 OD2 ASP A 38 12.202 -5.709 1.007 1.00 0.00 O ATOM 0 H ASP A 38 12.347 -1.559 2.093 1.00 0.00 H new ATOM 0 HA ASP A 38 11.711 -3.156 -0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 38 11.967 -3.630 2.447 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.222 -3.559 2.301 1.00 0.00 H new ATOM 616 N ILE A 39 9.454 -1.154 1.052 1.00 0.00 N ATOM 617 CA ILE A 39 8.122 -0.537 0.798 1.00 0.00 C ATOM 618 C ILE A 39 8.184 0.305 -0.475 1.00 0.00 C ATOM 619 O ILE A 39 7.302 0.263 -1.302 1.00 0.00 O ATOM 620 CB ILE A 39 7.754 0.374 1.975 1.00 0.00 C ATOM 621 CG1 ILE A 39 7.978 -0.364 3.291 1.00 0.00 C ATOM 622 CG2 ILE A 39 6.278 0.764 1.885 1.00 0.00 C ATOM 623 CD1 ILE A 39 8.145 0.638 4.446 1.00 0.00 C ATOM 0 H ILE A 39 9.959 -0.771 1.851 1.00 0.00 H new ATOM 0 HA ILE A 39 7.375 -1.323 0.685 1.00 0.00 H new ATOM 0 HB ILE A 39 8.380 1.265 1.936 1.00 0.00 H new ATOM 0 HG12 ILE A 39 7.135 -1.024 3.493 1.00 0.00 H new ATOM 0 HG13 ILE A 39 8.865 -0.993 3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.021 1.411 2.723 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.098 1.293 0.949 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.662 -0.134 1.918 1.00 0.00 H new ATOM 0 HD11 ILE A 39 8.304 0.096 5.378 1.00 0.00 H new ATOM 0 HD12 ILE A 39 9.003 1.280 4.249 1.00 0.00 H new ATOM 0 HD13 ILE A 39 7.246 1.249 4.530 1.00 0.00 H new ATOM 635 N VAL A 40 9.213 1.085 -0.610 1.00 0.00 N ATOM 636 CA VAL A 40 9.347 1.953 -1.804 1.00 0.00 C ATOM 637 C VAL A 40 9.773 1.136 -3.010 1.00 0.00 C ATOM 638 O VAL A 40 9.282 1.340 -4.097 1.00 0.00 O ATOM 639 CB VAL A 40 10.358 3.026 -1.507 1.00 0.00 C ATOM 640 CG1 VAL A 40 9.849 3.815 -0.311 1.00 0.00 C ATOM 641 CG2 VAL A 40 11.704 2.392 -1.205 1.00 0.00 C ATOM 0 H VAL A 40 9.975 1.159 0.064 1.00 0.00 H new ATOM 0 HA VAL A 40 8.385 2.411 -2.036 1.00 0.00 H new ATOM 0 HB VAL A 40 10.489 3.690 -2.362 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.560 4.604 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.883 4.258 -0.552 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.739 3.148 0.544 1.00 0.00 H new ATOM 0 HG21 VAL A 40 12.434 3.173 -0.990 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.611 1.735 -0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 40 12.035 1.813 -2.067 1.00 0.00 H new ATOM 651 N LYS A 41 10.649 0.187 -2.854 1.00 0.00 N ATOM 652 CA LYS A 41 11.010 -0.622 -4.040 1.00 0.00 C ATOM 653 C LYS A 41 9.712 -1.243 -4.521 1.00 0.00 C ATOM 654 O LYS A 41 9.304 -1.094 -5.654 1.00 0.00 O ATOM 655 CB LYS A 41 11.989 -1.731 -3.635 1.00 0.00 C ATOM 656 CG LYS A 41 12.543 -2.429 -4.885 1.00 0.00 C ATOM 657 CD LYS A 41 11.511 -3.419 -5.443 1.00 0.00 C ATOM 658 CE LYS A 41 12.226 -4.500 -6.256 1.00 0.00 C ATOM 659 NZ LYS A 41 13.109 -5.294 -5.357 1.00 0.00 N ATOM 0 H LYS A 41 11.118 -0.057 -1.982 1.00 0.00 H new ATOM 0 HA LYS A 41 11.486 -0.017 -4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.808 -1.309 -3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.485 -2.457 -2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.793 -1.687 -5.644 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.465 -2.955 -4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.950 -3.874 -4.627 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.791 -2.894 -6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.496 -5.152 -6.735 1.00 0.00 H new ATOM 0 HE3 LYS A 41 12.815 -4.043 -7.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.162 -6.275 -5.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.062 -4.878 -5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.721 -5.285 -4.392 1.00 0.00 H new ATOM 673 N PHE A 42 9.070 -1.952 -3.640 1.00 0.00 N ATOM 674 CA PHE A 42 7.795 -2.617 -3.977 1.00 0.00 C ATOM 675 C PHE A 42 6.730 -1.591 -4.397 1.00 0.00 C ATOM 676 O PHE A 42 6.078 -1.749 -5.409 1.00 0.00 O ATOM 677 CB PHE A 42 7.324 -3.380 -2.745 1.00 0.00 C ATOM 678 CG PHE A 42 6.091 -4.170 -3.084 1.00 0.00 C ATOM 679 CD1 PHE A 42 6.105 -5.067 -4.162 1.00 0.00 C ATOM 680 CD2 PHE A 42 4.938 -4.018 -2.314 1.00 0.00 C ATOM 681 CE1 PHE A 42 4.960 -5.808 -4.466 1.00 0.00 C ATOM 682 CE2 PHE A 42 3.795 -4.759 -2.616 1.00 0.00 C ATOM 683 CZ PHE A 42 3.805 -5.653 -3.694 1.00 0.00 C ATOM 0 H PHE A 42 9.386 -2.099 -2.681 1.00 0.00 H new ATOM 0 HA PHE A 42 7.947 -3.295 -4.816 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.111 -4.048 -2.395 1.00 0.00 H new ATOM 0 HB3 PHE A 42 7.111 -2.685 -1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 42 6.999 -5.185 -4.756 1.00 0.00 H new ATOM 0 HD2 PHE A 42 4.930 -3.327 -1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 42 4.967 -6.499 -5.296 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.903 -4.643 -2.019 1.00 0.00 H new ATOM 0 HZ PHE A 42 2.919 -6.224 -3.929 1.00 0.00 H new ATOM 693 N PHE A 43 6.534 -0.543 -3.638 1.00 0.00 N ATOM 694 CA PHE A 43 5.501 0.461 -4.029 1.00 0.00 C ATOM 695 C PHE A 43 5.908 1.110 -5.346 1.00 0.00 C ATOM 696 O PHE A 43 5.151 1.162 -6.296 1.00 0.00 O ATOM 697 CB PHE A 43 5.432 1.514 -2.938 1.00 0.00 C ATOM 698 CG PHE A 43 4.562 2.675 -3.362 1.00 0.00 C ATOM 699 CD1 PHE A 43 5.027 3.614 -4.287 1.00 0.00 C ATOM 700 CD2 PHE A 43 3.300 2.832 -2.792 1.00 0.00 C ATOM 701 CE1 PHE A 43 4.227 4.700 -4.633 1.00 0.00 C ATOM 702 CE2 PHE A 43 2.504 3.921 -3.141 1.00 0.00 C ATOM 703 CZ PHE A 43 2.969 4.856 -4.058 1.00 0.00 C ATOM 0 H PHE A 43 7.038 -0.341 -2.775 1.00 0.00 H new ATOM 0 HA PHE A 43 4.528 -0.015 -4.153 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.035 1.071 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.436 1.872 -2.708 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.004 3.498 -4.732 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.938 2.107 -2.078 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.584 5.424 -5.350 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.526 4.038 -2.699 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.355 5.703 -4.324 1.00 0.00 H new ATOM 713 N GLU A 44 7.117 1.574 -5.411 1.00 0.00 N ATOM 714 CA GLU A 44 7.597 2.190 -6.677 1.00 0.00 C ATOM 715 C GLU A 44 7.463 1.131 -7.774 1.00 0.00 C ATOM 716 O GLU A 44 7.235 1.430 -8.931 1.00 0.00 O ATOM 717 CB GLU A 44 9.061 2.618 -6.541 1.00 0.00 C ATOM 718 CG GLU A 44 9.189 3.679 -5.441 1.00 0.00 C ATOM 719 CD GLU A 44 8.856 5.058 -6.016 1.00 0.00 C ATOM 720 OE1 GLU A 44 7.744 5.229 -6.491 1.00 0.00 O ATOM 721 OE2 GLU A 44 9.718 5.921 -5.971 1.00 0.00 O ATOM 0 H GLU A 44 7.794 1.556 -4.648 1.00 0.00 H new ATOM 0 HA GLU A 44 7.011 3.077 -6.917 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.682 1.755 -6.301 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.423 3.017 -7.489 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.516 3.445 -4.616 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.201 3.677 -5.036 1.00 0.00 H new ATOM 728 N GLU A 45 7.597 -0.112 -7.399 1.00 0.00 N ATOM 729 CA GLU A 45 7.472 -1.229 -8.361 1.00 0.00 C ATOM 730 C GLU A 45 6.000 -1.531 -8.635 1.00 0.00 C ATOM 731 O GLU A 45 5.621 -1.895 -9.730 1.00 0.00 O ATOM 732 CB GLU A 45 8.095 -2.458 -7.721 1.00 0.00 C ATOM 733 CG GLU A 45 7.796 -3.683 -8.570 1.00 0.00 C ATOM 734 CD GLU A 45 8.685 -4.847 -8.128 1.00 0.00 C ATOM 735 OE1 GLU A 45 9.875 -4.792 -8.394 1.00 0.00 O ATOM 736 OE2 GLU A 45 8.162 -5.774 -7.533 1.00 0.00 O ATOM 0 H GLU A 45 7.793 -0.400 -6.440 1.00 0.00 H new ATOM 0 HA GLU A 45 7.964 -0.965 -9.297 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.172 -2.324 -7.625 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.700 -2.596 -6.714 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.746 -3.958 -8.472 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.970 -3.459 -9.622 1.00 0.00 H new ATOM 743 N ILE A 46 5.169 -1.419 -7.631 1.00 0.00 N ATOM 744 CA ILE A 46 3.727 -1.739 -7.819 1.00 0.00 C ATOM 745 C ILE A 46 2.962 -0.493 -8.265 1.00 0.00 C ATOM 746 O ILE A 46 2.038 -0.582 -9.051 1.00 0.00 O ATOM 747 CB ILE A 46 3.154 -2.306 -6.506 1.00 0.00 C ATOM 748 CG1 ILE A 46 2.276 -3.519 -6.822 1.00 0.00 C ATOM 749 CG2 ILE A 46 2.318 -1.264 -5.781 1.00 0.00 C ATOM 750 CD1 ILE A 46 3.154 -4.734 -7.144 1.00 0.00 C ATOM 0 H ILE A 46 5.429 -1.120 -6.691 1.00 0.00 H new ATOM 0 HA ILE A 46 3.618 -2.492 -8.600 1.00 0.00 H new ATOM 0 HB ILE A 46 3.985 -2.595 -5.863 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.630 -3.742 -5.973 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.625 -3.296 -7.667 1.00 0.00 H new ATOM 0 HG21 ILE A 46 1.926 -1.690 -4.858 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.938 -0.399 -5.546 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.490 -0.954 -6.418 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.520 -5.592 -7.367 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.781 -4.511 -8.007 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.786 -4.964 -6.286 1.00 0.00 H new ATOM 762 N ASP A 47 3.352 0.669 -7.822 1.00 0.00 N ATOM 763 CA ASP A 47 2.649 1.890 -8.292 1.00 0.00 C ATOM 764 C ASP A 47 2.964 2.003 -9.777 1.00 0.00 C ATOM 765 O ASP A 47 3.840 2.738 -10.186 1.00 0.00 O ATOM 766 CB ASP A 47 3.179 3.121 -7.545 1.00 0.00 C ATOM 767 CG ASP A 47 4.665 3.294 -7.834 1.00 0.00 C ATOM 768 OD1 ASP A 47 5.257 2.363 -8.350 1.00 0.00 O ATOM 769 OD2 ASP A 47 5.186 4.357 -7.538 1.00 0.00 O ATOM 0 H ASP A 47 4.116 0.824 -7.164 1.00 0.00 H new ATOM 0 HA ASP A 47 1.576 1.833 -8.112 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.632 4.011 -7.856 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.018 3.006 -6.473 1.00 0.00 H new ATOM 774 N VAL A 48 2.296 1.236 -10.590 1.00 0.00 N ATOM 775 CA VAL A 48 2.577 1.225 -12.059 1.00 0.00 C ATOM 776 C VAL A 48 2.002 2.424 -12.787 1.00 0.00 C ATOM 777 O VAL A 48 2.428 2.769 -13.870 1.00 0.00 O ATOM 778 CB VAL A 48 1.869 0.008 -12.639 1.00 0.00 C ATOM 779 CG1 VAL A 48 0.377 0.064 -12.283 1.00 0.00 C ATOM 780 CG2 VAL A 48 2.011 0.015 -14.163 1.00 0.00 C ATOM 0 H VAL A 48 1.552 0.603 -10.297 1.00 0.00 H new ATOM 0 HA VAL A 48 3.660 1.226 -12.186 1.00 0.00 H new ATOM 0 HB VAL A 48 2.315 -0.897 -12.227 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.129 -0.807 -12.698 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.261 0.068 -11.199 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.062 0.971 -12.698 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.505 -0.856 -14.580 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.562 0.923 -14.566 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.067 -0.017 -14.430 1.00 0.00 H new ATOM 790 N ASP A 49 1.002 3.017 -12.249 1.00 0.00 N ATOM 791 CA ASP A 49 0.363 4.140 -12.967 1.00 0.00 C ATOM 792 C ASP A 49 1.236 5.373 -12.824 1.00 0.00 C ATOM 793 O ASP A 49 1.105 6.335 -13.555 1.00 0.00 O ATOM 794 CB ASP A 49 -1.040 4.348 -12.398 1.00 0.00 C ATOM 795 CG ASP A 49 -1.211 5.782 -11.896 1.00 0.00 C ATOM 796 OD1 ASP A 49 -0.717 6.069 -10.819 1.00 0.00 O ATOM 797 OD2 ASP A 49 -1.830 6.567 -12.596 1.00 0.00 O ATOM 0 H ASP A 49 0.593 2.781 -11.345 1.00 0.00 H new ATOM 0 HA ASP A 49 0.263 3.929 -14.032 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.784 4.134 -13.165 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.214 3.648 -11.581 1.00 0.00 H new ATOM 802 N GLY A 50 2.158 5.333 -11.915 1.00 0.00 N ATOM 803 CA GLY A 50 3.087 6.465 -11.739 1.00 0.00 C ATOM 804 C GLY A 50 2.386 7.690 -11.148 1.00 0.00 C ATOM 805 O GLY A 50 2.964 8.755 -11.070 1.00 0.00 O ATOM 0 H GLY A 50 2.308 4.551 -11.278 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.906 6.165 -11.085 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.527 6.727 -12.701 1.00 0.00 H new ATOM 809 N ASN A 51 1.169 7.561 -10.704 1.00 0.00 N ATOM 810 CA ASN A 51 0.497 8.739 -10.096 1.00 0.00 C ATOM 811 C ASN A 51 1.042 8.880 -8.685 1.00 0.00 C ATOM 812 O ASN A 51 0.649 9.745 -7.927 1.00 0.00 O ATOM 813 CB ASN A 51 -1.020 8.529 -10.049 1.00 0.00 C ATOM 814 CG ASN A 51 -1.699 9.826 -9.602 1.00 0.00 C ATOM 815 OD1 ASN A 51 -1.493 10.867 -10.195 1.00 0.00 O ATOM 816 ND2 ASN A 51 -2.504 9.805 -8.577 1.00 0.00 N ATOM 0 H ASN A 51 0.617 6.704 -10.735 1.00 0.00 H new ATOM 0 HA ASN A 51 0.689 9.635 -10.686 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.388 8.233 -11.031 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -1.265 7.721 -9.360 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.963 10.663 -8.271 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.675 8.930 -8.081 1.00 0.00 H new ATOM 823 N GLY A 52 1.957 8.017 -8.334 1.00 0.00 N ATOM 824 CA GLY A 52 2.554 8.066 -6.980 1.00 0.00 C ATOM 825 C GLY A 52 1.599 7.421 -5.979 1.00 0.00 C ATOM 826 O GLY A 52 1.618 7.731 -4.805 1.00 0.00 O ATOM 0 H GLY A 52 2.316 7.276 -8.937 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.511 7.544 -6.974 1.00 0.00 H new ATOM 0 HA3 GLY A 52 2.752 9.099 -6.696 1.00 0.00 H new ATOM 830 N GLU A 53 0.736 6.547 -6.435 1.00 0.00 N ATOM 831 CA GLU A 53 -0.238 5.915 -5.496 1.00 0.00 C ATOM 832 C GLU A 53 -0.559 4.483 -5.914 1.00 0.00 C ATOM 833 O GLU A 53 -0.437 4.111 -7.065 1.00 0.00 O ATOM 834 CB GLU A 53 -1.536 6.745 -5.482 1.00 0.00 C ATOM 835 CG GLU A 53 -1.248 8.183 -5.926 1.00 0.00 C ATOM 836 CD GLU A 53 -2.547 8.991 -5.903 1.00 0.00 C ATOM 837 OE1 GLU A 53 -3.593 8.389 -5.729 1.00 0.00 O ATOM 838 OE2 GLU A 53 -2.473 10.199 -6.059 1.00 0.00 O ATOM 0 H GLU A 53 0.665 6.247 -7.407 1.00 0.00 H new ATOM 0 HA GLU A 53 0.208 5.889 -4.502 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.273 6.292 -6.145 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.966 6.745 -4.480 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.511 8.639 -5.265 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.822 8.187 -6.929 1.00 0.00 H new ATOM 845 N LEU A 54 -0.990 3.676 -4.974 1.00 0.00 N ATOM 846 CA LEU A 54 -1.341 2.279 -5.293 1.00 0.00 C ATOM 847 C LEU A 54 -2.726 2.241 -5.908 1.00 0.00 C ATOM 848 O LEU A 54 -3.695 2.646 -5.308 1.00 0.00 O ATOM 849 CB LEU A 54 -1.416 1.471 -4.014 1.00 0.00 C ATOM 850 CG LEU A 54 -0.060 1.309 -3.339 1.00 0.00 C ATOM 851 CD1 LEU A 54 1.117 1.420 -4.327 1.00 0.00 C ATOM 852 CD2 LEU A 54 0.021 2.357 -2.264 1.00 0.00 C ATOM 0 H LEU A 54 -1.111 3.938 -3.996 1.00 0.00 H new ATOM 0 HA LEU A 54 -0.589 1.876 -5.972 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.105 1.956 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -1.827 0.486 -4.235 1.00 0.00 H new ATOM 0 HG LEU A 54 0.023 0.308 -2.917 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.057 1.296 -3.789 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.029 0.643 -5.086 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.099 2.399 -4.806 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.980 2.279 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.071 3.346 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.787 2.207 -1.548 1.00 0.00 H new ATOM 864 N ASN A 55 -2.823 1.746 -7.091 1.00 0.00 N ATOM 865 CA ASN A 55 -4.162 1.672 -7.746 1.00 0.00 C ATOM 866 C ASN A 55 -4.915 0.454 -7.214 1.00 0.00 C ATOM 867 O ASN A 55 -4.418 -0.289 -6.393 1.00 0.00 O ATOM 868 CB ASN A 55 -4.037 1.564 -9.268 1.00 0.00 C ATOM 869 CG ASN A 55 -2.590 1.281 -9.660 1.00 0.00 C ATOM 870 OD1 ASN A 55 -1.675 1.909 -9.165 1.00 0.00 O ATOM 871 ND2 ASN A 55 -2.345 0.356 -10.541 1.00 0.00 N ATOM 0 H ASN A 55 -2.044 1.387 -7.643 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.706 2.588 -7.514 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.684 0.768 -9.638 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.373 2.490 -9.734 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.384 0.157 -10.817 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.114 -0.170 -10.955 1.00 0.00 H new ATOM 878 N ALA A 56 -6.121 0.266 -7.673 1.00 0.00 N ATOM 879 CA ALA A 56 -6.959 -0.876 -7.193 1.00 0.00 C ATOM 880 C ALA A 56 -6.345 -2.244 -7.572 1.00 0.00 C ATOM 881 O ALA A 56 -6.070 -3.062 -6.710 1.00 0.00 O ATOM 882 CB ALA A 56 -8.365 -0.709 -7.772 1.00 0.00 C ATOM 0 H ALA A 56 -6.570 0.861 -8.369 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.003 -0.862 -6.104 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.997 -1.531 -7.436 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.788 0.236 -7.432 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.313 -0.713 -8.861 1.00 0.00 H new ATOM 888 N ASP A 57 -6.142 -2.537 -8.825 1.00 0.00 N ATOM 889 CA ASP A 57 -5.569 -3.875 -9.172 1.00 0.00 C ATOM 890 C ASP A 57 -4.206 -4.065 -8.492 1.00 0.00 C ATOM 891 O ASP A 57 -3.923 -5.097 -7.898 1.00 0.00 O ATOM 892 CB ASP A 57 -5.394 -3.975 -10.689 1.00 0.00 C ATOM 893 CG ASP A 57 -5.128 -5.430 -11.078 1.00 0.00 C ATOM 894 OD1 ASP A 57 -6.089 -6.147 -11.301 1.00 0.00 O ATOM 895 OD2 ASP A 57 -3.968 -5.801 -11.146 1.00 0.00 O ATOM 0 H ASP A 57 -6.342 -1.923 -9.615 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.251 -4.651 -8.824 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.289 -3.610 -11.194 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.566 -3.344 -11.012 1.00 0.00 H new ATOM 900 N GLU A 58 -3.360 -3.079 -8.563 1.00 0.00 N ATOM 901 CA GLU A 58 -2.028 -3.206 -7.921 1.00 0.00 C ATOM 902 C GLU A 58 -2.231 -3.249 -6.412 1.00 0.00 C ATOM 903 O GLU A 58 -1.470 -3.856 -5.686 1.00 0.00 O ATOM 904 CB GLU A 58 -1.130 -2.026 -8.318 1.00 0.00 C ATOM 905 CG GLU A 58 -0.786 -2.102 -9.813 1.00 0.00 C ATOM 906 CD GLU A 58 -0.307 -3.509 -10.182 1.00 0.00 C ATOM 907 OE1 GLU A 58 0.450 -4.078 -9.415 1.00 0.00 O ATOM 908 OE2 GLU A 58 -0.708 -3.992 -11.229 1.00 0.00 O ATOM 0 H GLU A 58 -3.534 -2.193 -9.037 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.535 -4.120 -8.252 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.636 -1.085 -8.101 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.215 -2.040 -7.726 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.662 -1.842 -10.407 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.011 -1.373 -10.051 1.00 0.00 H new ATOM 915 N PHE A 59 -3.266 -2.615 -5.941 1.00 0.00 N ATOM 916 CA PHE A 59 -3.553 -2.614 -4.483 1.00 0.00 C ATOM 917 C PHE A 59 -3.611 -4.052 -3.986 1.00 0.00 C ATOM 918 O PHE A 59 -3.029 -4.403 -2.982 1.00 0.00 O ATOM 919 CB PHE A 59 -4.955 -2.052 -4.273 1.00 0.00 C ATOM 920 CG PHE A 59 -4.933 -0.688 -3.679 1.00 0.00 C ATOM 921 CD1 PHE A 59 -4.226 -0.435 -2.508 1.00 0.00 C ATOM 922 CD2 PHE A 59 -5.643 0.327 -4.304 1.00 0.00 C ATOM 923 CE1 PHE A 59 -4.238 0.846 -1.976 1.00 0.00 C ATOM 924 CE2 PHE A 59 -5.650 1.590 -3.783 1.00 0.00 C ATOM 925 CZ PHE A 59 -4.956 1.860 -2.625 1.00 0.00 C ATOM 0 H PHE A 59 -3.932 -2.092 -6.510 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.787 -2.036 -3.965 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -5.479 -2.021 -5.228 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -5.518 -2.720 -3.622 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.675 -1.225 -2.020 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -6.194 0.117 -5.209 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.697 1.061 -1.066 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -6.200 2.376 -4.279 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.965 2.859 -2.214 1.00 0.00 H new ATOM 935 N THR A 60 -4.325 -4.885 -4.690 1.00 0.00 N ATOM 936 CA THR A 60 -4.437 -6.302 -4.262 1.00 0.00 C ATOM 937 C THR A 60 -3.074 -6.949 -4.379 1.00 0.00 C ATOM 938 O THR A 60 -2.622 -7.630 -3.484 1.00 0.00 O ATOM 939 CB THR A 60 -5.444 -7.020 -5.153 1.00 0.00 C ATOM 940 OG1 THR A 60 -4.932 -7.108 -6.475 1.00 0.00 O ATOM 941 CG2 THR A 60 -6.745 -6.223 -5.154 1.00 0.00 C ATOM 0 H THR A 60 -4.834 -4.644 -5.541 1.00 0.00 H new ATOM 0 HA THR A 60 -4.780 -6.363 -3.229 1.00 0.00 H new ATOM 0 HB THR A 60 -5.626 -8.027 -4.778 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.833 -6.207 -6.848 1.00 0.00 H new ATOM 0 HG21 THR A 60 -7.478 -6.723 -5.787 1.00 0.00 H new ATOM 0 HG22 THR A 60 -7.131 -6.155 -4.137 1.00 0.00 H new ATOM 0 HG23 THR A 60 -6.557 -5.220 -5.538 1.00 0.00 H new ATOM 949 N SER A 61 -2.400 -6.720 -5.464 1.00 0.00 N ATOM 950 CA SER A 61 -1.044 -7.302 -5.613 1.00 0.00 C ATOM 951 C SER A 61 -0.116 -6.614 -4.610 1.00 0.00 C ATOM 952 O SER A 61 0.911 -7.160 -4.191 1.00 0.00 O ATOM 953 CB SER A 61 -0.531 -7.043 -7.031 1.00 0.00 C ATOM 954 OG SER A 61 0.485 -7.986 -7.341 1.00 0.00 O ATOM 0 H SER A 61 -2.726 -6.158 -6.251 1.00 0.00 H new ATOM 0 HA SER A 61 -1.073 -8.376 -5.432 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.349 -7.124 -7.747 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.138 -6.029 -7.109 1.00 0.00 H new ATOM 0 HG SER A 61 0.815 -7.824 -8.249 1.00 0.00 H new ATOM 960 N CYS A 62 -0.514 -5.460 -4.131 1.00 0.00 N ATOM 961 CA CYS A 62 0.317 -4.767 -3.117 1.00 0.00 C ATOM 962 C CYS A 62 0.231 -5.568 -1.839 1.00 0.00 C ATOM 963 O CYS A 62 1.189 -5.732 -1.114 1.00 0.00 O ATOM 964 CB CYS A 62 -0.213 -3.350 -2.879 1.00 0.00 C ATOM 965 SG CYS A 62 1.067 -2.354 -2.075 1.00 0.00 S ATOM 0 H CYS A 62 -1.371 -4.977 -4.400 1.00 0.00 H new ATOM 0 HA CYS A 62 1.350 -4.690 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -0.502 -2.894 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.107 -3.384 -2.256 1.00 0.00 H new ATOM 0 HG CYS A 62 1.016 -2.538 -0.789 1.00 0.00 H new ATOM 971 N ILE A 63 -0.922 -6.094 -1.577 1.00 0.00 N ATOM 972 CA ILE A 63 -1.090 -6.915 -0.369 1.00 0.00 C ATOM 973 C ILE A 63 -0.641 -8.326 -0.690 1.00 0.00 C ATOM 974 O ILE A 63 -0.068 -8.991 0.149 1.00 0.00 O ATOM 975 CB ILE A 63 -2.550 -6.885 0.075 1.00 0.00 C ATOM 976 CG1 ILE A 63 -3.005 -5.424 0.184 1.00 0.00 C ATOM 977 CG2 ILE A 63 -2.685 -7.566 1.438 1.00 0.00 C ATOM 978 CD1 ILE A 63 -1.930 -4.595 0.884 1.00 0.00 C ATOM 0 H ILE A 63 -1.757 -5.988 -2.153 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.487 -6.525 0.451 1.00 0.00 H new ATOM 0 HB ILE A 63 -3.169 -7.412 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.199 -5.019 -0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -3.941 -5.366 0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.728 -7.544 1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.350 -8.601 1.363 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.073 -7.039 2.170 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.260 -3.559 0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.757 -4.993 1.884 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.004 -4.641 0.310 1.00 0.00 H new