USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 CYS SG : rot -144:sc= -11.7! USER MOD Set 1.2: A 28 ASN : amide:sc= -13.4! C(o=-40!,f=-47!) USER MOD Set 1.3: A 29 CYS SG : rot -40:sc= -8.5! USER MOD Set 1.4: A 59 CYS SG : rot 59:sc= -6.19! USER MOD Set 2.1: A 4 TYR OH : rot 107:sc= 0.627 USER MOD Set 2.2: A 15 TYR OH : rot 93:sc= -3.32! USER MOD Set 3.1: A 9 THR OG1 : rot 180:sc= -2.73 USER MOD Set 3.2: A 44 LYS NZ :NH3+ -115:sc= -13! (180deg=-13.4!) USER MOD Set 4.1: A 5 SER OG : rot 167:sc= -4.1! USER MOD Set 4.2: A 49 HIS : no HD1:sc= 0.142 K(o=-7.5,f=-14!) USER MOD Set 4.3: A 60 MET CE :methyl -146:sc= -3.59! (180deg=-7.52!) USER MOD Single : A 3 SER OG : rot 36:sc= 0.179 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -8.15! C(o=-9.2!,f=-8.2!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 16 ASN : amide:sc= -1.24 K(o=-1.2,f=-3.3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0891 USER MOD Single : A 30 GLN :FLIP amide:sc= -27.5! C(o=-28!,f=-28!) USER MOD Single : A 31 LYS NZ :NH3+ 168:sc= -0.442 (180deg=-0.602) USER MOD Single : A 34 SER OG : rot 180:sc= 0.221 USER MOD Single : A 38 LYS NZ :NH3+ 142:sc= -6.53! (180deg=-8.77!) USER MOD Single : A 39 GLN :FLIP amide:sc= -2.62! C(o=-5!,f=-2.6!) USER MOD Single : A 41 HIS :FLIP no HE2:sc= -14.4! C(o=-15!,f=-14!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= -1.34! (180deg=-1.34!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 50 ASN : amide:sc= -3.06! C(o=-3.1!,f=-8.2!) USER MOD Single : A 56 THR OG1 : rot -20:sc= -1.16 USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 53.393 -4.181 -10.755 1.00 2.20 N ATOM 29 CA SER A 3 51.936 -4.422 -10.960 1.00 2.14 C ATOM 30 C SER A 3 51.119 -3.323 -10.282 1.00 2.06 C ATOM 31 O SER A 3 50.203 -2.787 -10.873 1.00 2.37 O ATOM 32 CB SER A 3 51.561 -5.768 -10.341 1.00 2.93 C ATOM 33 OG SER A 3 52.362 -6.791 -10.919 1.00 3.02 O ATOM 0 HA SER A 3 51.722 -4.422 -12.029 1.00 2.14 H new ATOM 0 HB2 SER A 3 51.711 -5.739 -9.262 1.00 2.93 H new ATOM 0 HB3 SER A 3 50.505 -5.978 -10.511 1.00 2.93 H new ATOM 0 HG SER A 3 53.260 -6.442 -11.098 1.00 3.02 H new ATOM 39 N TYR A 4 51.454 -2.927 -9.086 1.00 1.78 N ATOM 40 CA TYR A 4 50.688 -1.810 -8.476 1.00 1.89 C ATOM 41 C TYR A 4 51.616 -1.040 -7.532 1.00 1.54 C ATOM 42 O TYR A 4 52.510 -1.612 -6.938 1.00 1.32 O ATOM 43 CB TYR A 4 49.456 -2.338 -7.743 1.00 2.08 C ATOM 44 CG TYR A 4 48.602 -1.158 -7.361 1.00 1.84 C ATOM 45 CD1 TYR A 4 47.748 -0.607 -8.320 1.00 2.21 C ATOM 46 CD2 TYR A 4 48.673 -0.599 -6.082 1.00 1.60 C ATOM 47 CE1 TYR A 4 46.961 0.500 -8.004 1.00 2.50 C ATOM 48 CE2 TYR A 4 47.887 0.514 -5.765 1.00 1.77 C ATOM 49 CZ TYR A 4 47.029 1.063 -6.727 1.00 2.32 C ATOM 50 OH TYR A 4 46.255 2.161 -6.416 1.00 2.85 O ATOM 0 H TYR A 4 52.206 -3.318 -8.518 1.00 1.78 H new ATOM 0 HA TYR A 4 50.330 -1.135 -9.254 1.00 1.89 H new ATOM 0 HB2 TYR A 4 48.897 -3.023 -8.381 1.00 2.08 H new ATOM 0 HB3 TYR A 4 49.751 -2.898 -6.856 1.00 2.08 H new ATOM 0 HD1 TYR A 4 47.697 -1.040 -9.308 1.00 2.21 H new ATOM 0 HD2 TYR A 4 49.333 -1.025 -5.341 1.00 1.60 H new ATOM 0 HE1 TYR A 4 46.299 0.922 -8.746 1.00 2.50 H new ATOM 0 HE2 TYR A 4 47.942 0.950 -4.778 1.00 1.77 H new ATOM 0 HH TYR A 4 45.525 1.889 -5.821 1.00 2.85 H new ATOM 60 N SER A 5 51.450 0.248 -7.399 1.00 1.61 N ATOM 61 CA SER A 5 52.364 1.007 -6.496 1.00 1.32 C ATOM 62 C SER A 5 51.741 2.336 -6.063 1.00 1.17 C ATOM 63 O SER A 5 50.985 2.943 -6.795 1.00 1.32 O ATOM 64 CB SER A 5 53.643 1.298 -7.255 1.00 1.57 C ATOM 65 OG SER A 5 54.571 1.951 -6.408 1.00 1.92 O ATOM 0 H SER A 5 50.733 0.801 -7.868 1.00 1.61 H new ATOM 0 HA SER A 5 52.554 0.409 -5.605 1.00 1.32 H new ATOM 0 HB2 SER A 5 54.072 0.369 -7.631 1.00 1.57 H new ATOM 0 HB3 SER A 5 53.427 1.923 -8.122 1.00 1.57 H new ATOM 0 HG SER A 5 55.456 1.948 -6.829 1.00 1.92 H new ATOM 71 N LEU A 6 52.095 2.824 -4.902 1.00 0.99 N ATOM 72 CA LEU A 6 51.564 4.147 -4.467 1.00 0.94 C ATOM 73 C LEU A 6 52.702 5.167 -4.524 1.00 0.98 C ATOM 74 O LEU A 6 53.766 4.958 -3.977 1.00 1.08 O ATOM 75 CB LEU A 6 51.049 4.041 -3.034 1.00 0.98 C ATOM 76 CG LEU A 6 49.998 2.942 -2.968 1.00 1.16 C ATOM 77 CD1 LEU A 6 49.475 2.816 -1.536 1.00 1.73 C ATOM 78 CD2 LEU A 6 48.840 3.295 -3.901 1.00 1.74 C ATOM 0 H LEU A 6 52.724 2.367 -4.242 1.00 0.99 H new ATOM 0 HA LEU A 6 50.748 4.457 -5.119 1.00 0.94 H new ATOM 0 HB2 LEU A 6 51.871 3.818 -2.354 1.00 0.98 H new ATOM 0 HB3 LEU A 6 50.621 4.992 -2.716 1.00 0.98 H new ATOM 0 HG LEU A 6 50.443 1.995 -3.275 1.00 1.16 H new ATOM 0 HD11 LEU A 6 48.723 2.029 -1.491 1.00 1.73 H new ATOM 0 HD12 LEU A 6 50.300 2.568 -0.868 1.00 1.73 H new ATOM 0 HD13 LEU A 6 49.029 3.761 -1.227 1.00 1.73 H new ATOM 0 HD21 LEU A 6 48.085 2.510 -3.857 1.00 1.74 H new ATOM 0 HD22 LEU A 6 48.398 4.242 -3.590 1.00 1.74 H new ATOM 0 HD23 LEU A 6 49.210 3.385 -4.922 1.00 1.74 H new ATOM 90 N TYR A 7 52.477 6.273 -5.167 1.00 1.12 N ATOM 91 CA TYR A 7 53.521 7.319 -5.251 1.00 1.30 C ATOM 92 C TYR A 7 53.767 7.885 -3.861 1.00 1.41 C ATOM 93 O TYR A 7 54.851 8.318 -3.533 1.00 1.76 O ATOM 94 CB TYR A 7 53.100 8.448 -6.187 1.00 1.43 C ATOM 95 CG TYR A 7 54.276 9.377 -6.343 1.00 2.38 C ATOM 96 CD1 TYR A 7 55.232 9.129 -7.337 1.00 2.91 C ATOM 97 CD2 TYR A 7 54.436 10.463 -5.480 1.00 3.10 C ATOM 98 CE1 TYR A 7 56.342 9.969 -7.468 1.00 3.92 C ATOM 99 CE2 TYR A 7 55.544 11.307 -5.613 1.00 4.10 C ATOM 100 CZ TYR A 7 56.497 11.060 -6.607 1.00 4.45 C ATOM 101 OH TYR A 7 57.592 11.890 -6.735 1.00 5.51 O ATOM 0 H TYR A 7 51.603 6.498 -5.643 1.00 1.12 H new ATOM 0 HA TYR A 7 54.431 6.869 -5.648 1.00 1.30 H new ATOM 0 HB2 TYR A 7 52.797 8.049 -7.155 1.00 1.43 H new ATOM 0 HB3 TYR A 7 52.242 8.983 -5.780 1.00 1.43 H new ATOM 0 HD1 TYR A 7 55.111 8.288 -8.003 1.00 2.91 H new ATOM 0 HD2 TYR A 7 53.704 10.652 -4.709 1.00 3.10 H new ATOM 0 HE1 TYR A 7 57.079 9.775 -8.233 1.00 3.92 H new ATOM 0 HE2 TYR A 7 55.664 12.150 -4.948 1.00 4.10 H new ATOM 0 HH TYR A 7 57.546 12.599 -6.060 1.00 5.51 H new ATOM 111 N GLY A 8 52.735 7.945 -3.064 1.00 1.34 N ATOM 112 CA GLY A 8 52.869 8.553 -1.716 1.00 1.60 C ATOM 113 C GLY A 8 52.211 9.930 -1.762 1.00 1.56 C ATOM 114 O GLY A 8 52.298 10.721 -0.846 1.00 1.60 O ATOM 0 H GLY A 8 51.804 7.597 -3.292 1.00 1.34 H new ATOM 0 HA2 GLY A 8 52.391 7.925 -0.964 1.00 1.60 H new ATOM 0 HA3 GLY A 8 53.919 8.640 -1.438 1.00 1.60 H new ATOM 118 N THR A 9 51.531 10.197 -2.842 1.00 1.92 N ATOM 119 CA THR A 9 50.827 11.495 -3.018 1.00 2.21 C ATOM 120 C THR A 9 49.466 11.431 -2.320 1.00 1.83 C ATOM 121 O THR A 9 49.144 10.476 -1.642 1.00 1.99 O ATOM 122 CB THR A 9 50.609 11.757 -4.516 1.00 2.96 C ATOM 123 OG1 THR A 9 51.640 11.129 -5.261 1.00 3.33 O ATOM 124 CG2 THR A 9 50.603 13.263 -4.813 1.00 3.88 C ATOM 0 H THR A 9 51.433 9.554 -3.627 1.00 1.92 H new ATOM 0 HA THR A 9 51.427 12.296 -2.587 1.00 2.21 H new ATOM 0 HB THR A 9 49.641 11.345 -4.803 1.00 2.96 H new ATOM 0 HG1 THR A 9 51.501 11.295 -6.217 1.00 3.33 H new ATOM 0 HG21 THR A 9 50.447 13.423 -5.880 1.00 3.88 H new ATOM 0 HG22 THR A 9 49.799 13.741 -4.253 1.00 3.88 H new ATOM 0 HG23 THR A 9 51.559 13.696 -4.517 1.00 3.88 H new ATOM 132 N THR A 10 48.674 12.450 -2.482 1.00 1.84 N ATOM 133 CA THR A 10 47.332 12.483 -1.835 1.00 1.81 C ATOM 134 C THR A 10 46.585 11.180 -2.134 1.00 1.49 C ATOM 135 O THR A 10 45.836 10.679 -1.321 1.00 2.12 O ATOM 136 CB THR A 10 46.543 13.665 -2.406 1.00 2.52 C ATOM 137 OG1 THR A 10 47.289 14.861 -2.228 1.00 3.25 O ATOM 138 CG2 THR A 10 45.194 13.787 -1.698 1.00 2.83 C ATOM 0 H THR A 10 48.900 13.272 -3.041 1.00 1.84 H new ATOM 0 HA THR A 10 47.442 12.592 -0.756 1.00 1.81 H new ATOM 0 HB THR A 10 46.369 13.499 -3.469 1.00 2.52 H new ATOM 0 HG1 THR A 10 46.786 15.618 -2.595 1.00 3.25 H new ATOM 0 HG21 THR A 10 44.641 14.630 -2.111 1.00 2.83 H new ATOM 0 HG22 THR A 10 44.622 12.871 -1.845 1.00 2.83 H new ATOM 0 HG23 THR A 10 45.356 13.947 -0.632 1.00 2.83 H new ATOM 146 N LEU A 11 46.764 10.643 -3.299 1.00 1.04 N ATOM 147 CA LEU A 11 46.056 9.384 -3.666 1.00 1.34 C ATOM 148 C LEU A 11 46.379 8.243 -2.681 1.00 1.22 C ATOM 149 O LEU A 11 45.538 7.414 -2.394 1.00 1.32 O ATOM 150 CB LEU A 11 46.488 8.985 -5.064 1.00 1.96 C ATOM 151 CG LEU A 11 46.155 10.111 -6.044 1.00 2.55 C ATOM 152 CD1 LEU A 11 46.452 9.653 -7.473 1.00 3.16 C ATOM 153 CD2 LEU A 11 44.672 10.470 -5.923 1.00 3.40 C ATOM 0 H LEU A 11 47.375 11.021 -4.023 1.00 1.04 H new ATOM 0 HA LEU A 11 44.981 9.560 -3.625 1.00 1.34 H new ATOM 0 HB2 LEU A 11 47.558 8.780 -5.080 1.00 1.96 H new ATOM 0 HB3 LEU A 11 45.983 8.067 -5.364 1.00 1.96 H new ATOM 0 HG LEU A 11 46.763 10.985 -5.810 1.00 2.55 H new ATOM 0 HD11 LEU A 11 46.214 10.457 -8.170 1.00 3.16 H new ATOM 0 HD12 LEU A 11 47.508 9.397 -7.561 1.00 3.16 H new ATOM 0 HD13 LEU A 11 45.846 8.778 -7.708 1.00 3.16 H new ATOM 0 HD21 LEU A 11 44.434 11.272 -6.621 1.00 3.40 H new ATOM 0 HD22 LEU A 11 44.066 9.595 -6.156 1.00 3.40 H new ATOM 0 HD23 LEU A 11 44.459 10.799 -4.906 1.00 3.40 H new ATOM 165 N GLU A 12 47.576 8.186 -2.163 1.00 1.29 N ATOM 166 CA GLU A 12 47.932 7.092 -1.200 1.00 1.43 C ATOM 167 C GLU A 12 46.944 7.106 -0.035 1.00 1.25 C ATOM 168 O GLU A 12 46.747 6.124 0.661 1.00 1.35 O ATOM 169 CB GLU A 12 49.335 7.306 -0.631 1.00 1.83 C ATOM 170 CG GLU A 12 49.710 6.084 0.214 1.00 2.39 C ATOM 171 CD GLU A 12 51.052 6.314 0.906 1.00 2.95 C ATOM 172 OE1 GLU A 12 51.539 7.427 0.856 1.00 3.44 O ATOM 173 OE2 GLU A 12 51.552 5.379 1.509 1.00 3.41 O ATOM 0 H GLU A 12 48.326 8.848 -2.362 1.00 1.29 H new ATOM 0 HA GLU A 12 47.896 6.142 -1.733 1.00 1.43 H new ATOM 0 HB2 GLU A 12 50.054 7.443 -1.439 1.00 1.83 H new ATOM 0 HB3 GLU A 12 49.363 8.210 -0.023 1.00 1.83 H new ATOM 0 HG2 GLU A 12 48.936 5.896 0.958 1.00 2.39 H new ATOM 0 HG3 GLU A 12 49.766 5.198 -0.419 1.00 2.39 H new ATOM 180 N GLN A 13 46.370 8.238 0.211 1.00 1.20 N ATOM 181 CA GLN A 13 45.439 8.397 1.356 1.00 1.39 C ATOM 182 C GLN A 13 44.347 7.326 1.318 1.00 1.34 C ATOM 183 O GLN A 13 43.936 6.832 2.349 1.00 1.55 O ATOM 184 CB GLN A 13 44.805 9.769 1.198 1.00 1.50 C ATOM 185 CG GLN A 13 45.904 10.822 1.320 1.00 2.12 C ATOM 186 CD GLN A 13 45.327 12.189 0.988 1.00 2.73 C ATOM 187 OE1 GLN A 13 46.125 13.213 0.927 1.00 3.27 O flip ATOM 188 NE2 GLN A 13 44.148 12.320 0.726 1.00 3.09 N flip ATOM 0 H GLN A 13 46.508 9.082 -0.344 1.00 1.20 H new ATOM 0 HA GLN A 13 45.969 8.296 2.303 1.00 1.39 H new ATOM 0 HB2 GLN A 13 44.308 9.849 0.231 1.00 1.50 H new ATOM 0 HB3 GLN A 13 44.043 9.925 1.961 1.00 1.50 H new ATOM 0 HG2 GLN A 13 46.313 10.822 2.330 1.00 2.12 H new ATOM 0 HG3 GLN A 13 46.726 10.587 0.644 1.00 2.12 H new ATOM 0 HE21 GLN A 13 43.522 11.516 0.774 1.00 3.09 H new ATOM 0 HE22 GLN A 13 43.784 13.234 0.458 1.00 3.09 H new ATOM 197 N GLN A 14 43.875 6.934 0.164 1.00 1.19 N ATOM 198 CA GLN A 14 42.829 5.874 0.158 1.00 1.32 C ATOM 199 C GLN A 14 43.419 4.627 0.819 1.00 1.27 C ATOM 200 O GLN A 14 42.780 3.959 1.607 1.00 1.40 O ATOM 201 CB GLN A 14 42.435 5.555 -1.285 1.00 1.43 C ATOM 202 CG GLN A 14 41.786 6.786 -1.915 1.00 2.00 C ATOM 203 CD GLN A 14 41.428 6.487 -3.372 1.00 2.08 C ATOM 204 OE1 GLN A 14 41.917 5.535 -3.947 1.00 2.47 O ATOM 205 NE2 GLN A 14 40.590 7.267 -3.998 1.00 2.41 N ATOM 0 H GLN A 14 44.159 7.290 -0.749 1.00 1.19 H new ATOM 0 HA GLN A 14 41.943 6.207 0.699 1.00 1.32 H new ATOM 0 HB2 GLN A 14 43.314 5.260 -1.858 1.00 1.43 H new ATOM 0 HB3 GLN A 14 41.743 4.713 -1.308 1.00 1.43 H new ATOM 0 HG2 GLN A 14 40.890 7.062 -1.359 1.00 2.00 H new ATOM 0 HG3 GLN A 14 42.467 7.635 -1.864 1.00 2.00 H new ATOM 0 HE21 GLN A 14 40.179 8.066 -3.515 1.00 2.41 H new ATOM 0 HE22 GLN A 14 40.346 7.077 -4.970 1.00 2.41 H new ATOM 214 N TYR A 15 44.660 4.348 0.533 1.00 1.24 N ATOM 215 CA TYR A 15 45.353 3.194 1.163 1.00 1.27 C ATOM 216 C TYR A 15 45.591 3.476 2.648 1.00 1.26 C ATOM 217 O TYR A 15 45.686 2.572 3.455 1.00 1.31 O ATOM 218 CB TYR A 15 46.688 2.958 0.450 1.00 1.44 C ATOM 219 CG TYR A 15 46.420 2.416 -0.933 1.00 1.67 C ATOM 220 CD1 TYR A 15 45.745 3.192 -1.881 1.00 2.06 C ATOM 221 CD2 TYR A 15 46.844 1.123 -1.262 1.00 1.90 C ATOM 222 CE1 TYR A 15 45.489 2.671 -3.156 1.00 2.42 C ATOM 223 CE2 TYR A 15 46.594 0.603 -2.533 1.00 2.17 C ATOM 224 CZ TYR A 15 45.913 1.376 -3.480 1.00 2.33 C ATOM 225 OH TYR A 15 45.654 0.860 -4.732 1.00 2.73 O ATOM 0 H TYR A 15 45.231 4.881 -0.122 1.00 1.24 H new ATOM 0 HA TYR A 15 44.733 2.302 1.073 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.250 3.890 0.386 1.00 1.44 H new ATOM 0 HB3 TYR A 15 47.298 2.256 1.017 1.00 1.44 H new ATOM 0 HD1 TYR A 15 45.422 4.192 -1.630 1.00 2.06 H new ATOM 0 HD2 TYR A 15 47.367 0.526 -0.530 1.00 1.90 H new ATOM 0 HE1 TYR A 15 44.965 3.267 -3.888 1.00 2.42 H new ATOM 0 HE2 TYR A 15 46.925 -0.394 -2.785 1.00 2.17 H new ATOM 0 HH TYR A 15 46.415 1.039 -5.323 1.00 2.73 H new ATOM 235 N ASN A 16 45.732 4.726 3.008 1.00 1.33 N ATOM 236 CA ASN A 16 46.016 5.064 4.437 1.00 1.57 C ATOM 237 C ASN A 16 44.966 4.480 5.393 1.00 1.70 C ATOM 238 O ASN A 16 45.307 3.993 6.453 1.00 1.98 O ATOM 239 CB ASN A 16 46.047 6.582 4.601 1.00 1.71 C ATOM 240 CG ASN A 16 46.603 6.934 5.981 1.00 2.09 C ATOM 241 OD1 ASN A 16 46.881 6.059 6.777 1.00 2.49 O ATOM 242 ND2 ASN A 16 46.777 8.187 6.302 1.00 2.39 N ATOM 0 H ASN A 16 45.663 5.525 2.378 1.00 1.33 H new ATOM 0 HA ASN A 16 46.981 4.626 4.692 1.00 1.57 H new ATOM 0 HB2 ASN A 16 46.665 7.030 3.823 1.00 1.71 H new ATOM 0 HB3 ASN A 16 45.043 6.992 4.486 1.00 1.71 H new ATOM 0 HD21 ASN A 16 47.146 8.432 7.221 1.00 2.39 H new ATOM 0 HD22 ASN A 16 46.544 8.922 5.634 1.00 2.39 H new ATOM 249 N LYS A 17 43.700 4.513 5.062 1.00 1.65 N ATOM 250 CA LYS A 17 42.702 3.940 6.020 1.00 1.91 C ATOM 251 C LYS A 17 42.990 2.447 6.229 1.00 1.91 C ATOM 252 O LYS A 17 43.227 2.005 7.336 1.00 2.07 O ATOM 253 CB LYS A 17 41.252 4.141 5.539 1.00 2.06 C ATOM 254 CG LYS A 17 41.205 4.873 4.192 1.00 2.31 C ATOM 255 CD LYS A 17 39.884 4.543 3.489 1.00 2.88 C ATOM 256 CE LYS A 17 39.696 5.465 2.285 1.00 3.41 C ATOM 257 NZ LYS A 17 38.247 5.551 1.948 1.00 4.14 N ATOM 0 H LYS A 17 43.320 4.899 4.198 1.00 1.65 H new ATOM 0 HA LYS A 17 42.803 4.473 6.966 1.00 1.91 H new ATOM 0 HB2 LYS A 17 40.761 3.173 5.446 1.00 2.06 H new ATOM 0 HB3 LYS A 17 40.696 4.710 6.284 1.00 2.06 H new ATOM 0 HG2 LYS A 17 41.291 5.949 4.345 1.00 2.31 H new ATOM 0 HG3 LYS A 17 42.048 4.571 3.570 1.00 2.31 H new ATOM 0 HD2 LYS A 17 39.883 3.502 3.166 1.00 2.88 H new ATOM 0 HD3 LYS A 17 39.052 4.662 4.183 1.00 2.88 H new ATOM 0 HE2 LYS A 17 40.088 6.457 2.508 1.00 3.41 H new ATOM 0 HE3 LYS A 17 40.257 5.085 1.431 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 38.118 6.178 1.129 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 37.887 4.603 1.718 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 37.723 5.932 2.762 1.00 4.14 H new ATOM 271 N PRO A 18 42.984 1.676 5.170 1.00 1.84 N ATOM 272 CA PRO A 18 43.263 0.213 5.220 1.00 1.88 C ATOM 273 C PRO A 18 44.753 -0.091 5.377 1.00 1.58 C ATOM 274 O PRO A 18 45.160 -1.231 5.436 1.00 1.56 O ATOM 275 CB PRO A 18 42.767 -0.295 3.866 1.00 2.12 C ATOM 276 CG PRO A 18 42.938 0.861 2.945 1.00 2.10 C ATOM 277 CD PRO A 18 42.713 2.113 3.788 1.00 1.89 C ATOM 0 HA PRO A 18 42.778 -0.259 6.075 1.00 1.88 H new ATOM 0 HB2 PRO A 18 43.343 -1.157 3.531 1.00 2.12 H new ATOM 0 HB3 PRO A 18 41.725 -0.609 3.918 1.00 2.12 H new ATOM 0 HG2 PRO A 18 43.935 0.863 2.503 1.00 2.10 H new ATOM 0 HG3 PRO A 18 42.225 0.812 2.122 1.00 2.10 H new ATOM 0 HD2 PRO A 18 43.381 2.920 3.488 1.00 1.89 H new ATOM 0 HD3 PRO A 18 41.695 2.486 3.681 1.00 1.89 H new ATOM 285 N LEU A 19 45.590 0.906 5.399 1.00 1.43 N ATOM 286 CA LEU A 19 47.038 0.603 5.476 1.00 1.25 C ATOM 287 C LEU A 19 47.264 -0.449 6.554 1.00 1.32 C ATOM 288 O LEU A 19 47.957 -1.420 6.325 1.00 1.27 O ATOM 289 CB LEU A 19 47.810 1.879 5.809 1.00 1.40 C ATOM 290 CG LEU A 19 49.312 1.599 5.780 1.00 1.32 C ATOM 291 CD1 LEU A 19 49.760 1.370 4.333 1.00 1.79 C ATOM 292 CD2 LEU A 19 50.059 2.805 6.351 1.00 1.62 C ATOM 0 H LEU A 19 45.340 1.894 5.368 1.00 1.43 H new ATOM 0 HA LEU A 19 47.393 0.221 4.519 1.00 1.25 H new ATOM 0 HB2 LEU A 19 47.563 2.662 5.092 1.00 1.40 H new ATOM 0 HB3 LEU A 19 47.518 2.245 6.793 1.00 1.40 H new ATOM 0 HG LEU A 19 49.530 0.712 6.375 1.00 1.32 H new ATOM 0 HD11 LEU A 19 50.831 1.170 4.311 1.00 1.79 H new ATOM 0 HD12 LEU A 19 49.223 0.518 3.917 1.00 1.79 H new ATOM 0 HD13 LEU A 19 49.545 2.259 3.740 1.00 1.79 H new ATOM 0 HD21 LEU A 19 51.131 2.611 6.333 1.00 1.62 H new ATOM 0 HD22 LEU A 19 49.840 3.687 5.749 1.00 1.62 H new ATOM 0 HD23 LEU A 19 49.739 2.978 7.379 1.00 1.62 H new ATOM 304 N SER A 20 46.650 -0.337 7.700 1.00 1.56 N ATOM 305 CA SER A 20 46.839 -1.433 8.682 1.00 1.73 C ATOM 306 C SER A 20 46.214 -2.681 8.056 1.00 1.83 C ATOM 307 O SER A 20 46.724 -3.779 8.160 1.00 2.08 O ATOM 308 CB SER A 20 46.131 -1.092 9.996 1.00 2.27 C ATOM 309 OG SER A 20 44.724 -1.101 9.788 1.00 2.30 O ATOM 0 H SER A 20 46.049 0.435 7.989 1.00 1.56 H new ATOM 0 HA SER A 20 47.894 -1.587 8.907 1.00 1.73 H new ATOM 0 HB2 SER A 20 46.401 -1.815 10.766 1.00 2.27 H new ATOM 0 HB3 SER A 20 46.451 -0.113 10.352 1.00 2.27 H new ATOM 0 HG SER A 20 44.268 -0.885 10.628 1.00 2.30 H new ATOM 315 N ASP A 21 45.124 -2.484 7.351 1.00 1.81 N ATOM 316 CA ASP A 21 44.446 -3.604 6.637 1.00 2.15 C ATOM 317 C ASP A 21 45.352 -4.120 5.526 1.00 2.03 C ATOM 318 O ASP A 21 45.376 -5.293 5.213 1.00 2.38 O ATOM 319 CB ASP A 21 43.142 -3.117 6.018 1.00 2.61 C ATOM 320 CG ASP A 21 42.153 -2.736 7.121 1.00 2.82 C ATOM 321 OD1 ASP A 21 42.405 -3.084 8.262 1.00 3.21 O ATOM 322 OD2 ASP A 21 41.160 -2.101 6.804 1.00 3.16 O ATOM 0 H ASP A 21 44.671 -1.577 7.241 1.00 1.81 H new ATOM 0 HA ASP A 21 44.236 -4.400 7.351 1.00 2.15 H new ATOM 0 HB2 ASP A 21 43.333 -2.257 5.376 1.00 2.61 H new ATOM 0 HB3 ASP A 21 42.715 -3.897 5.388 1.00 2.61 H new ATOM 327 N LEU A 22 46.081 -3.228 4.910 1.00 1.80 N ATOM 328 CA LEU A 22 46.970 -3.631 3.794 1.00 1.92 C ATOM 329 C LEU A 22 48.180 -4.325 4.393 1.00 1.93 C ATOM 330 O LEU A 22 48.601 -4.021 5.491 1.00 2.59 O ATOM 331 CB LEU A 22 47.431 -2.389 3.020 1.00 2.04 C ATOM 332 CG LEU A 22 46.222 -1.567 2.557 1.00 1.87 C ATOM 333 CD1 LEU A 22 46.704 -0.388 1.717 1.00 1.73 C ATOM 334 CD2 LEU A 22 45.287 -2.430 1.710 1.00 2.02 C ATOM 0 H LEU A 22 46.096 -2.234 5.137 1.00 1.80 H new ATOM 0 HA LEU A 22 46.441 -4.295 3.110 1.00 1.92 H new ATOM 0 HB2 LEU A 22 48.074 -1.777 3.652 1.00 2.04 H new ATOM 0 HB3 LEU A 22 48.026 -2.690 2.158 1.00 2.04 H new ATOM 0 HG LEU A 22 45.684 -1.209 3.434 1.00 1.87 H new ATOM 0 HD11 LEU A 22 45.846 0.198 1.387 1.00 1.73 H new ATOM 0 HD12 LEU A 22 47.364 0.240 2.316 1.00 1.73 H new ATOM 0 HD13 LEU A 22 47.247 -0.759 0.848 1.00 1.73 H new ATOM 0 HD21 LEU A 22 44.433 -1.834 1.388 1.00 2.02 H new ATOM 0 HD22 LEU A 22 45.824 -2.797 0.835 1.00 2.02 H new ATOM 0 HD23 LEU A 22 44.937 -3.276 2.302 1.00 2.02 H new ATOM 346 N LEU A 23 48.727 -5.277 3.705 1.00 1.72 N ATOM 347 CA LEU A 23 49.883 -5.996 4.277 1.00 2.09 C ATOM 348 C LEU A 23 51.180 -5.319 3.846 1.00 1.62 C ATOM 349 O LEU A 23 51.437 -5.125 2.688 1.00 2.03 O ATOM 350 CB LEU A 23 49.885 -7.486 3.857 1.00 2.90 C ATOM 351 CG LEU A 23 49.527 -7.722 2.366 1.00 3.21 C ATOM 352 CD1 LEU A 23 48.166 -7.128 1.990 1.00 3.38 C ATOM 353 CD2 LEU A 23 50.604 -7.136 1.452 1.00 3.57 C ATOM 0 H LEU A 23 48.427 -5.585 2.780 1.00 1.72 H new ATOM 0 HA LEU A 23 49.804 -5.959 5.363 1.00 2.09 H new ATOM 0 HB2 LEU A 23 50.871 -7.907 4.054 1.00 2.90 H new ATOM 0 HB3 LEU A 23 49.175 -8.030 4.481 1.00 2.90 H new ATOM 0 HG LEU A 23 49.473 -8.802 2.228 1.00 3.21 H new ATOM 0 HD11 LEU A 23 47.963 -7.321 0.936 1.00 3.38 H new ATOM 0 HD12 LEU A 23 47.388 -7.588 2.599 1.00 3.38 H new ATOM 0 HD13 LEU A 23 48.177 -6.052 2.167 1.00 3.38 H new ATOM 0 HD21 LEU A 23 50.333 -7.313 0.411 1.00 3.57 H new ATOM 0 HD22 LEU A 23 50.687 -6.064 1.629 1.00 3.57 H new ATOM 0 HD23 LEU A 23 51.561 -7.614 1.664 1.00 3.57 H new ATOM 365 N ILE A 24 51.993 -4.953 4.792 1.00 1.27 N ATOM 366 CA ILE A 24 53.295 -4.288 4.456 1.00 1.12 C ATOM 367 C ILE A 24 54.449 -5.183 4.944 1.00 1.05 C ATOM 368 O ILE A 24 54.453 -5.625 6.076 1.00 1.29 O ATOM 369 CB ILE A 24 53.366 -2.935 5.166 1.00 1.36 C ATOM 370 CG1 ILE A 24 52.118 -2.104 4.839 1.00 1.36 C ATOM 371 CG2 ILE A 24 54.607 -2.182 4.698 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.864 -2.107 3.332 1.00 1.37 C ATOM 0 H ILE A 24 51.819 -5.083 5.789 1.00 1.27 H new ATOM 0 HA ILE A 24 53.372 -4.138 3.379 1.00 1.12 H new ATOM 0 HB ILE A 24 53.416 -3.100 6.242 1.00 1.36 H new ATOM 0 HG12 ILE A 24 51.253 -2.512 5.362 1.00 1.36 H new ATOM 0 HG13 ILE A 24 52.250 -1.081 5.191 1.00 1.36 H new ATOM 0 HG21 ILE A 24 54.659 -1.217 5.203 1.00 2.16 H new ATOM 0 HG22 ILE A 24 55.497 -2.765 4.935 1.00 2.16 H new ATOM 0 HG23 ILE A 24 54.553 -2.025 3.621 1.00 2.16 H new ATOM 0 HD11 ILE A 24 50.976 -1.514 3.111 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.724 -1.678 2.817 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.711 -3.131 2.991 1.00 1.37 H new ATOM 384 N ARG A 25 55.418 -5.482 4.106 1.00 1.19 N ATOM 385 CA ARG A 25 56.530 -6.376 4.569 1.00 1.26 C ATOM 386 C ARG A 25 57.812 -6.140 3.747 1.00 1.30 C ATOM 387 O ARG A 25 57.753 -5.709 2.613 1.00 1.49 O ATOM 388 CB ARG A 25 56.081 -7.819 4.358 1.00 1.48 C ATOM 389 CG ARG A 25 57.027 -8.774 5.064 1.00 1.66 C ATOM 390 CD ARG A 25 56.590 -10.209 4.765 1.00 2.58 C ATOM 391 NE ARG A 25 55.199 -10.417 5.257 1.00 3.01 N ATOM 392 CZ ARG A 25 54.471 -11.382 4.766 1.00 3.85 C ATOM 393 NH1 ARG A 25 54.965 -12.170 3.848 1.00 4.11 N ATOM 394 NH2 ARG A 25 53.251 -11.563 5.194 1.00 4.65 N ATOM 0 H ARG A 25 55.487 -5.154 3.143 1.00 1.19 H new ATOM 0 HA ARG A 25 56.748 -6.166 5.616 1.00 1.26 H new ATOM 0 HB2 ARG A 25 55.068 -7.951 4.739 1.00 1.48 H new ATOM 0 HB3 ARG A 25 56.053 -8.046 3.292 1.00 1.48 H new ATOM 0 HG2 ARG A 25 58.050 -8.612 4.724 1.00 1.66 H new ATOM 0 HG3 ARG A 25 57.015 -8.592 6.139 1.00 1.66 H new ATOM 0 HD2 ARG A 25 56.640 -10.400 3.693 1.00 2.58 H new ATOM 0 HD3 ARG A 25 57.267 -10.915 5.247 1.00 2.58 H new ATOM 0 HE ARG A 25 54.816 -9.805 5.978 1.00 3.01 H new ATOM 0 HH11 ARG A 25 55.919 -12.030 3.516 1.00 4.11 H new ATOM 0 HH12 ARG A 25 54.396 -12.925 3.464 1.00 4.11 H new ATOM 0 HH21 ARG A 25 52.866 -10.950 5.913 1.00 4.65 H new ATOM 0 HH22 ARG A 25 52.682 -12.318 4.810 1.00 4.65 H new ATOM 408 N CYS A 26 58.969 -6.495 4.276 1.00 1.31 N ATOM 409 CA CYS A 26 60.217 -6.365 3.469 1.00 1.41 C ATOM 410 C CYS A 26 60.177 -7.519 2.485 1.00 1.57 C ATOM 411 O CYS A 26 59.759 -8.609 2.817 1.00 2.11 O ATOM 412 CB CYS A 26 61.471 -6.524 4.351 1.00 1.57 C ATOM 413 SG CYS A 26 62.536 -5.046 4.255 1.00 1.89 S ATOM 0 H CYS A 26 59.094 -6.863 5.219 1.00 1.31 H new ATOM 0 HA CYS A 26 60.268 -5.387 2.991 1.00 1.41 H new ATOM 0 HB2 CYS A 26 61.172 -6.694 5.385 1.00 1.57 H new ATOM 0 HB3 CYS A 26 62.033 -7.402 4.033 1.00 1.57 H new ATOM 0 HG CYS A 26 63.784 -5.407 4.300 1.00 1.89 H new ATOM 418 N ILE A 27 60.575 -7.300 1.285 1.00 1.45 N ATOM 419 CA ILE A 27 60.522 -8.395 0.299 1.00 1.64 C ATOM 420 C ILE A 27 61.637 -9.392 0.618 1.00 1.67 C ATOM 421 O ILE A 27 61.733 -10.449 0.026 1.00 1.95 O ATOM 422 CB ILE A 27 60.716 -7.798 -1.083 1.00 1.67 C ATOM 423 CG1 ILE A 27 62.202 -7.593 -1.375 1.00 1.81 C ATOM 424 CG2 ILE A 27 60.015 -6.439 -1.123 1.00 2.00 C ATOM 425 CD1 ILE A 27 62.370 -6.989 -2.769 1.00 2.10 C ATOM 0 H ILE A 27 60.936 -6.412 0.938 1.00 1.45 H new ATOM 0 HA ILE A 27 59.564 -8.914 0.335 1.00 1.64 H new ATOM 0 HB ILE A 27 60.300 -8.475 -1.829 1.00 1.67 H new ATOM 0 HG12 ILE A 27 62.643 -6.935 -0.626 1.00 1.81 H new ATOM 0 HG13 ILE A 27 62.730 -8.545 -1.313 1.00 1.81 H new ATOM 0 HG21 ILE A 27 60.143 -5.993 -2.109 1.00 2.00 H new ATOM 0 HG22 ILE A 27 58.952 -6.572 -0.920 1.00 2.00 H new ATOM 0 HG23 ILE A 27 60.450 -5.783 -0.369 1.00 2.00 H new ATOM 0 HD11 ILE A 27 63.430 -6.843 -2.977 1.00 2.10 H new ATOM 0 HD12 ILE A 27 61.944 -7.664 -3.512 1.00 2.10 H new ATOM 0 HD13 ILE A 27 61.856 -6.029 -2.814 1.00 2.10 H new ATOM 437 N ASN A 28 62.493 -9.049 1.547 1.00 1.47 N ATOM 438 CA ASN A 28 63.621 -9.967 1.899 1.00 1.57 C ATOM 439 C ASN A 28 63.824 -9.993 3.425 1.00 1.50 C ATOM 440 O ASN A 28 64.065 -11.030 4.012 1.00 1.65 O ATOM 441 CB ASN A 28 64.900 -9.467 1.201 1.00 1.59 C ATOM 442 CG ASN A 28 65.806 -8.739 2.196 1.00 1.79 C ATOM 443 OD1 ASN A 28 66.173 -9.293 3.215 1.00 2.59 O ATOM 444 ND2 ASN A 28 66.191 -7.519 1.941 1.00 1.54 N ATOM 0 H ASN A 28 62.461 -8.177 2.075 1.00 1.47 H new ATOM 0 HA ASN A 28 63.392 -10.979 1.566 1.00 1.57 H new ATOM 0 HB2 ASN A 28 65.435 -10.310 0.763 1.00 1.59 H new ATOM 0 HB3 ASN A 28 64.636 -8.797 0.383 1.00 1.59 H new ATOM 0 HD21 ASN A 28 66.800 -7.029 2.596 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.883 -7.055 1.086 1.00 1.54 H new ATOM 451 N CYS A 29 63.713 -8.861 4.065 1.00 1.37 N ATOM 452 CA CYS A 29 63.881 -8.803 5.552 1.00 1.40 C ATOM 453 C CYS A 29 62.494 -8.755 6.171 1.00 1.47 C ATOM 454 O CYS A 29 62.117 -7.843 6.874 1.00 1.58 O ATOM 455 CB CYS A 29 64.679 -7.563 5.897 1.00 1.36 C ATOM 456 SG CYS A 29 65.664 -7.159 4.452 1.00 1.22 S ATOM 0 H CYS A 29 63.512 -7.965 3.621 1.00 1.37 H new ATOM 0 HA CYS A 29 64.415 -9.673 5.935 1.00 1.40 H new ATOM 0 HB2 CYS A 29 64.017 -6.737 6.156 1.00 1.36 H new ATOM 0 HB3 CYS A 29 65.318 -7.743 6.762 1.00 1.36 H new ATOM 0 HG CYS A 29 66.135 -8.252 3.929 1.00 1.22 H new ATOM 461 N GLN A 30 61.749 -9.747 5.830 1.00 1.57 N ATOM 462 CA GLN A 30 60.338 -9.917 6.242 1.00 1.73 C ATOM 463 C GLN A 30 60.025 -9.347 7.622 1.00 1.52 C ATOM 464 O GLN A 30 58.870 -9.259 7.992 1.00 1.60 O ATOM 465 CB GLN A 30 60.039 -11.407 6.229 1.00 2.31 C ATOM 466 CG GLN A 30 60.516 -11.970 4.893 1.00 2.81 C ATOM 467 CD GLN A 30 59.941 -11.136 3.750 1.00 2.89 C ATOM 468 OE1 GLN A 30 60.752 -10.641 2.858 1.00 3.60 O flip ATOM 469 NE2 GLN A 30 58.750 -10.922 3.674 1.00 2.36 N flip ATOM 0 H GLN A 30 62.086 -10.506 5.237 1.00 1.57 H new ATOM 0 HA GLN A 30 59.714 -9.360 5.543 1.00 1.73 H new ATOM 0 HB2 GLN A 30 60.546 -11.905 7.056 1.00 2.31 H new ATOM 0 HB3 GLN A 30 58.971 -11.583 6.358 1.00 2.31 H new ATOM 0 HG2 GLN A 30 61.605 -11.961 4.851 1.00 2.81 H new ATOM 0 HG3 GLN A 30 60.202 -13.009 4.792 1.00 2.81 H new ATOM 0 HE21 GLN A 30 58.116 -11.310 4.373 1.00 2.36 H new ATOM 0 HE22 GLN A 30 58.382 -10.354 2.911 1.00 2.36 H new ATOM 478 N LYS A 31 60.984 -8.936 8.392 1.00 1.59 N ATOM 479 CA LYS A 31 60.591 -8.372 9.707 1.00 1.76 C ATOM 480 C LYS A 31 59.552 -7.281 9.410 1.00 1.63 C ATOM 481 O LYS A 31 59.804 -6.386 8.628 1.00 1.55 O ATOM 482 CB LYS A 31 61.804 -7.764 10.423 1.00 2.14 C ATOM 483 CG LYS A 31 62.819 -7.250 9.403 1.00 2.77 C ATOM 484 CD LYS A 31 64.008 -6.635 10.143 1.00 3.21 C ATOM 485 CE LYS A 31 65.004 -6.065 9.133 1.00 3.63 C ATOM 486 NZ LYS A 31 66.158 -6.999 8.994 1.00 4.30 N ATOM 0 H LYS A 31 61.982 -8.962 8.184 1.00 1.59 H new ATOM 0 HA LYS A 31 60.187 -9.146 10.360 1.00 1.76 H new ATOM 0 HB2 LYS A 31 61.482 -6.947 11.069 1.00 2.14 H new ATOM 0 HB3 LYS A 31 62.270 -8.513 11.064 1.00 2.14 H new ATOM 0 HG2 LYS A 31 63.156 -8.066 8.764 1.00 2.77 H new ATOM 0 HG3 LYS A 31 62.356 -6.507 8.754 1.00 2.77 H new ATOM 0 HD2 LYS A 31 63.664 -5.847 10.813 1.00 3.21 H new ATOM 0 HD3 LYS A 31 64.494 -7.390 10.761 1.00 3.21 H new ATOM 0 HE2 LYS A 31 64.519 -5.923 8.167 1.00 3.63 H new ATOM 0 HE3 LYS A 31 65.352 -5.086 9.462 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 66.731 -6.723 8.171 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 66.743 -6.958 9.853 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 65.806 -7.969 8.861 1.00 4.30 H new ATOM 500 N PRO A 32 58.382 -7.362 9.998 1.00 1.86 N ATOM 501 CA PRO A 32 57.290 -6.374 9.749 1.00 1.88 C ATOM 502 C PRO A 32 57.747 -4.922 9.876 1.00 1.60 C ATOM 503 O PRO A 32 58.643 -4.599 10.629 1.00 1.77 O ATOM 504 CB PRO A 32 56.253 -6.689 10.826 1.00 2.42 C ATOM 505 CG PRO A 32 56.480 -8.114 11.194 1.00 2.64 C ATOM 506 CD PRO A 32 57.960 -8.407 10.949 1.00 2.33 C ATOM 0 HA PRO A 32 56.915 -6.462 8.730 1.00 1.88 H new ATOM 0 HB2 PRO A 32 56.375 -6.036 11.691 1.00 2.42 H new ATOM 0 HB3 PRO A 32 55.241 -6.537 10.452 1.00 2.42 H new ATOM 0 HG2 PRO A 32 56.220 -8.289 12.238 1.00 2.64 H new ATOM 0 HG3 PRO A 32 55.852 -8.772 10.594 1.00 2.64 H new ATOM 0 HD2 PRO A 32 58.534 -8.359 11.874 1.00 2.33 H new ATOM 0 HD3 PRO A 32 58.105 -9.405 10.535 1.00 2.33 H new ATOM 514 N LEU A 33 57.122 -4.041 9.140 1.00 1.52 N ATOM 515 CA LEU A 33 57.498 -2.604 9.209 1.00 1.36 C ATOM 516 C LEU A 33 56.812 -1.938 10.369 1.00 1.51 C ATOM 517 O LEU A 33 55.610 -2.005 10.529 1.00 1.67 O ATOM 518 CB LEU A 33 57.061 -1.879 7.923 1.00 1.30 C ATOM 519 CG LEU A 33 57.986 -2.223 6.760 1.00 1.27 C ATOM 520 CD1 LEU A 33 57.889 -3.711 6.417 1.00 1.49 C ATOM 521 CD2 LEU A 33 57.593 -1.402 5.527 1.00 1.22 C ATOM 0 H LEU A 33 56.365 -4.259 8.492 1.00 1.52 H new ATOM 0 HA LEU A 33 58.580 -2.547 9.329 1.00 1.36 H new ATOM 0 HB2 LEU A 33 56.038 -2.159 7.673 1.00 1.30 H new ATOM 0 HB3 LEU A 33 57.065 -0.802 8.089 1.00 1.30 H new ATOM 0 HG LEU A 33 59.009 -1.990 7.054 1.00 1.27 H new ATOM 0 HD11 LEU A 33 58.556 -3.937 5.585 1.00 1.49 H new ATOM 0 HD12 LEU A 33 58.178 -4.304 7.285 1.00 1.49 H new ATOM 0 HD13 LEU A 33 56.864 -3.954 6.136 1.00 1.49 H new ATOM 0 HD21 LEU A 33 58.256 -1.650 4.698 1.00 1.22 H new ATOM 0 HD22 LEU A 33 56.564 -1.631 5.250 1.00 1.22 H new ATOM 0 HD23 LEU A 33 57.679 -0.340 5.755 1.00 1.22 H new ATOM 533 N SER A 34 57.566 -1.217 11.135 1.00 1.76 N ATOM 534 CA SER A 34 56.962 -0.468 12.215 1.00 2.16 C ATOM 535 C SER A 34 56.161 0.559 11.471 1.00 1.87 C ATOM 536 O SER A 34 56.614 1.099 10.481 1.00 2.08 O ATOM 537 CB SER A 34 58.034 0.199 13.077 1.00 2.81 C ATOM 538 OG SER A 34 57.583 1.488 13.472 1.00 3.00 O ATOM 0 H SER A 34 58.578 -1.124 11.046 1.00 1.76 H new ATOM 0 HA SER A 34 56.372 -1.077 12.900 1.00 2.16 H new ATOM 0 HB2 SER A 34 58.242 -0.411 13.956 1.00 2.81 H new ATOM 0 HB3 SER A 34 58.966 0.282 12.519 1.00 2.81 H new ATOM 0 HG SER A 34 58.267 1.918 14.026 1.00 3.00 H new ATOM 544 N PRO A 35 54.992 0.808 11.879 1.00 1.68 N ATOM 545 CA PRO A 35 54.146 1.760 11.164 1.00 1.66 C ATOM 546 C PRO A 35 54.864 3.085 10.987 1.00 1.64 C ATOM 547 O PRO A 35 54.473 3.916 10.191 1.00 1.75 O ATOM 548 CB PRO A 35 52.888 1.876 12.008 1.00 1.96 C ATOM 549 CG PRO A 35 53.129 1.101 13.265 1.00 1.96 C ATOM 550 CD PRO A 35 54.352 0.229 13.052 1.00 1.89 C ATOM 0 HA PRO A 35 53.902 1.436 10.153 1.00 1.66 H new ATOM 0 HB2 PRO A 35 52.671 2.920 12.235 1.00 1.96 H new ATOM 0 HB3 PRO A 35 52.026 1.481 11.471 1.00 1.96 H new ATOM 0 HG2 PRO A 35 53.285 1.777 14.105 1.00 1.96 H new ATOM 0 HG3 PRO A 35 52.261 0.487 13.507 1.00 1.96 H new ATOM 0 HD2 PRO A 35 55.013 0.248 13.919 1.00 1.89 H new ATOM 0 HD3 PRO A 35 54.077 -0.812 12.884 1.00 1.89 H new ATOM 558 N GLU A 36 55.935 3.284 11.704 1.00 1.81 N ATOM 559 CA GLU A 36 56.679 4.552 11.534 1.00 1.95 C ATOM 560 C GLU A 36 57.212 4.612 10.103 1.00 1.85 C ATOM 561 O GLU A 36 57.153 5.639 9.457 1.00 1.94 O ATOM 562 CB GLU A 36 57.855 4.581 12.511 1.00 2.12 C ATOM 563 CG GLU A 36 57.323 4.575 13.942 1.00 2.36 C ATOM 564 CD GLU A 36 58.494 4.676 14.922 1.00 2.59 C ATOM 565 OE1 GLU A 36 59.624 4.580 14.474 1.00 2.87 O ATOM 566 OE2 GLU A 36 58.239 4.844 16.103 1.00 3.01 O ATOM 0 H GLU A 36 56.319 2.632 12.388 1.00 1.81 H new ATOM 0 HA GLU A 36 56.025 5.402 11.728 1.00 1.95 H new ATOM 0 HB2 GLU A 36 58.500 3.718 12.347 1.00 2.12 H new ATOM 0 HB3 GLU A 36 58.462 5.470 12.340 1.00 2.12 H new ATOM 0 HG2 GLU A 36 56.638 5.410 14.090 1.00 2.36 H new ATOM 0 HG3 GLU A 36 56.758 3.662 14.127 1.00 2.36 H new ATOM 573 N GLU A 37 57.692 3.508 9.574 1.00 1.70 N ATOM 574 CA GLU A 37 58.165 3.532 8.166 1.00 1.67 C ATOM 575 C GLU A 37 56.950 3.677 7.258 1.00 1.48 C ATOM 576 O GLU A 37 56.972 4.371 6.254 1.00 1.59 O ATOM 577 CB GLU A 37 58.922 2.243 7.849 1.00 1.67 C ATOM 578 CG GLU A 37 60.204 2.197 8.684 1.00 1.99 C ATOM 579 CD GLU A 37 61.087 3.396 8.332 1.00 1.90 C ATOM 580 OE1 GLU A 37 60.860 3.990 7.291 1.00 2.37 O ATOM 581 OE2 GLU A 37 61.979 3.698 9.108 1.00 2.26 O ATOM 0 H GLU A 37 57.773 2.611 10.053 1.00 1.70 H new ATOM 0 HA GLU A 37 58.845 4.369 8.008 1.00 1.67 H new ATOM 0 HB2 GLU A 37 58.298 1.377 8.070 1.00 1.67 H new ATOM 0 HB3 GLU A 37 59.163 2.200 6.787 1.00 1.67 H new ATOM 0 HG2 GLU A 37 59.959 2.212 9.746 1.00 1.99 H new ATOM 0 HG3 GLU A 37 60.741 1.268 8.493 1.00 1.99 H new ATOM 588 N LYS A 38 55.867 3.043 7.629 1.00 1.32 N ATOM 589 CA LYS A 38 54.642 3.161 6.819 1.00 1.27 C ATOM 590 C LYS A 38 54.289 4.614 6.821 1.00 1.38 C ATOM 591 O LYS A 38 53.866 5.181 5.838 1.00 1.50 O ATOM 592 CB LYS A 38 53.499 2.383 7.468 1.00 1.37 C ATOM 593 CG LYS A 38 53.844 0.901 7.528 1.00 1.46 C ATOM 594 CD LYS A 38 52.640 0.122 8.062 1.00 1.59 C ATOM 595 CE LYS A 38 53.049 -1.327 8.292 1.00 1.90 C ATOM 596 NZ LYS A 38 52.008 -2.234 7.734 1.00 2.54 N ATOM 0 H LYS A 38 55.789 2.453 8.457 1.00 1.32 H new ATOM 0 HA LYS A 38 54.799 2.768 5.815 1.00 1.27 H new ATOM 0 HB2 LYS A 38 53.315 2.763 8.473 1.00 1.37 H new ATOM 0 HB3 LYS A 38 52.581 2.528 6.899 1.00 1.37 H new ATOM 0 HG2 LYS A 38 54.115 0.539 6.536 1.00 1.46 H new ATOM 0 HG3 LYS A 38 54.709 0.743 8.173 1.00 1.46 H new ATOM 0 HD2 LYS A 38 52.287 0.566 8.993 1.00 1.59 H new ATOM 0 HD3 LYS A 38 51.814 0.172 7.352 1.00 1.59 H new ATOM 0 HE2 LYS A 38 54.010 -1.524 7.817 1.00 1.90 H new ATOM 0 HE3 LYS A 38 53.176 -1.515 9.358 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 52.465 -3.061 7.300 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 51.376 -2.548 8.498 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 51.455 -1.726 7.014 1.00 2.54 H new ATOM 610 N GLN A 39 54.480 5.224 7.950 1.00 1.46 N ATOM 611 CA GLN A 39 54.163 6.654 8.053 1.00 1.71 C ATOM 612 C GLN A 39 54.969 7.429 7.028 1.00 1.74 C ATOM 613 O GLN A 39 54.462 8.318 6.376 1.00 1.79 O ATOM 614 CB GLN A 39 54.465 7.167 9.462 1.00 1.96 C ATOM 615 CG GLN A 39 53.986 8.608 9.537 1.00 2.19 C ATOM 616 CD GLN A 39 52.478 8.603 9.348 1.00 2.55 C ATOM 617 OE1 GLN A 39 52.023 8.598 8.130 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 51.723 8.523 10.296 1.00 3.07 N flip ATOM 0 H GLN A 39 54.841 4.790 8.800 1.00 1.46 H new ATOM 0 HA GLN A 39 53.101 6.797 7.856 1.00 1.71 H new ATOM 0 HB2 GLN A 39 53.959 6.556 10.209 1.00 1.96 H new ATOM 0 HB3 GLN A 39 55.533 7.107 9.671 1.00 1.96 H new ATOM 0 HG2 GLN A 39 54.250 9.049 10.498 1.00 2.19 H new ATOM 0 HG3 GLN A 39 54.466 9.211 8.767 1.00 2.19 H new ATOM 0 HE21 GLN A 39 52.095 8.528 11.246 1.00 3.07 H new ATOM 0 HE22 GLN A 39 50.717 8.451 10.142 1.00 3.07 H new ATOM 627 N ARG A 40 56.210 7.092 6.849 1.00 1.82 N ATOM 628 CA ARG A 40 56.998 7.817 5.831 1.00 1.99 C ATOM 629 C ARG A 40 56.352 7.581 4.464 1.00 1.81 C ATOM 630 O ARG A 40 56.275 8.469 3.629 1.00 1.83 O ATOM 631 CB ARG A 40 58.438 7.305 5.821 1.00 2.15 C ATOM 632 CG ARG A 40 59.093 7.609 7.170 1.00 2.77 C ATOM 633 CD ARG A 40 60.564 7.194 7.131 1.00 3.13 C ATOM 634 NE ARG A 40 61.315 8.124 6.239 1.00 3.94 N ATOM 635 CZ ARG A 40 61.445 7.852 4.969 1.00 4.40 C ATOM 636 NH1 ARG A 40 60.936 6.755 4.478 1.00 5.07 N ATOM 637 NH2 ARG A 40 62.090 8.678 4.191 1.00 4.47 N ATOM 0 H ARG A 40 56.704 6.358 7.356 1.00 1.82 H new ATOM 0 HA ARG A 40 57.012 8.883 6.060 1.00 1.99 H new ATOM 0 HB2 ARG A 40 58.453 6.232 5.630 1.00 2.15 H new ATOM 0 HB3 ARG A 40 58.999 7.780 5.016 1.00 2.15 H new ATOM 0 HG2 ARG A 40 59.011 8.672 7.394 1.00 2.77 H new ATOM 0 HG3 ARG A 40 58.575 7.074 7.966 1.00 2.77 H new ATOM 0 HD2 ARG A 40 60.986 7.215 8.136 1.00 3.13 H new ATOM 0 HD3 ARG A 40 60.655 6.170 6.768 1.00 3.13 H new ATOM 0 HE ARG A 40 61.728 8.974 6.622 1.00 3.94 H new ATOM 0 HH11 ARG A 40 60.435 6.108 5.087 1.00 5.07 H new ATOM 0 HH12 ARG A 40 61.039 6.545 3.485 1.00 5.07 H new ATOM 0 HH21 ARG A 40 62.491 9.533 4.576 1.00 4.47 H new ATOM 0 HH22 ARG A 40 62.193 8.468 3.198 1.00 4.47 H new ATOM 651 N HIS A 41 55.875 6.381 4.225 1.00 1.68 N ATOM 652 CA HIS A 41 55.238 6.115 2.906 1.00 1.59 C ATOM 653 C HIS A 41 53.987 6.975 2.800 1.00 1.52 C ATOM 654 O HIS A 41 53.744 7.627 1.804 1.00 1.52 O ATOM 655 CB HIS A 41 54.913 4.623 2.739 1.00 1.56 C ATOM 656 CG HIS A 41 56.125 3.818 3.124 1.00 1.94 C ATOM 657 ND1 HIS A 41 56.260 2.602 3.747 1.00 2.88 N flip ATOM 658 CD2 HIS A 41 57.415 4.262 2.881 1.00 2.25 C flip ATOM 659 CE1 HIS A 41 57.609 2.297 3.896 1.00 3.42 C flip ATOM 660 NE2 HIS A 41 58.261 3.329 3.358 1.00 3.04 N flip ATOM 0 H HIS A 41 55.900 5.594 4.873 1.00 1.68 H new ATOM 0 HA HIS A 41 55.927 6.374 2.102 1.00 1.59 H new ATOM 0 HB2 HIS A 41 54.063 4.349 3.365 1.00 1.56 H new ATOM 0 HB3 HIS A 41 54.631 4.411 1.708 1.00 1.56 H new ATOM 0 HD1 HIS A 41 55.487 2.011 4.054 1.00 2.88 H new ATOM 0 HD2 HIS A 41 57.691 5.187 2.397 1.00 2.25 H new ATOM 0 HE1 HIS A 41 58.036 1.415 4.349 1.00 3.42 H new ATOM 668 N LEU A 42 53.215 7.014 3.847 1.00 1.58 N ATOM 669 CA LEU A 42 52.002 7.867 3.847 1.00 1.66 C ATOM 670 C LEU A 42 52.453 9.326 3.730 1.00 1.75 C ATOM 671 O LEU A 42 51.789 10.158 3.145 1.00 1.80 O ATOM 672 CB LEU A 42 51.249 7.683 5.167 1.00 1.86 C ATOM 673 CG LEU A 42 50.902 6.206 5.389 1.00 1.69 C ATOM 674 CD1 LEU A 42 50.080 6.061 6.670 1.00 1.81 C ATOM 675 CD2 LEU A 42 50.094 5.668 4.205 1.00 2.19 C ATOM 0 H LEU A 42 53.375 6.488 4.706 1.00 1.58 H new ATOM 0 HA LEU A 42 51.348 7.596 3.018 1.00 1.66 H new ATOM 0 HB2 LEU A 42 51.859 8.047 5.994 1.00 1.86 H new ATOM 0 HB3 LEU A 42 50.336 8.279 5.158 1.00 1.86 H new ATOM 0 HG LEU A 42 51.827 5.636 5.477 1.00 1.69 H new ATOM 0 HD11 LEU A 42 49.834 5.011 6.827 1.00 1.81 H new ATOM 0 HD12 LEU A 42 50.659 6.429 7.517 1.00 1.81 H new ATOM 0 HD13 LEU A 42 49.161 6.640 6.580 1.00 1.81 H new ATOM 0 HD21 LEU A 42 49.854 4.618 4.375 1.00 2.19 H new ATOM 0 HD22 LEU A 42 49.171 6.239 4.105 1.00 2.19 H new ATOM 0 HD23 LEU A 42 50.681 5.763 3.291 1.00 2.19 H new ATOM 687 N ASP A 43 53.580 9.631 4.328 1.00 1.82 N ATOM 688 CA ASP A 43 54.105 11.021 4.319 1.00 1.99 C ATOM 689 C ASP A 43 54.347 11.502 2.907 1.00 1.95 C ATOM 690 O ASP A 43 54.096 12.646 2.616 1.00 1.91 O ATOM 691 CB ASP A 43 55.412 11.092 5.111 1.00 2.19 C ATOM 692 CG ASP A 43 55.130 10.826 6.591 1.00 1.83 C ATOM 693 OD1 ASP A 43 53.968 10.831 6.962 1.00 2.13 O ATOM 694 OD2 ASP A 43 56.082 10.625 7.329 1.00 2.19 O ATOM 0 H ASP A 43 54.163 8.960 4.828 1.00 1.82 H new ATOM 0 HA ASP A 43 53.358 11.666 4.783 1.00 1.99 H new ATOM 0 HB2 ASP A 43 56.121 10.358 4.728 1.00 2.19 H new ATOM 0 HB3 ASP A 43 55.871 12.073 4.988 1.00 2.19 H new ATOM 699 N LYS A 44 54.833 10.640 2.047 1.00 2.03 N ATOM 700 CA LYS A 44 55.108 11.028 0.624 1.00 2.08 C ATOM 701 C LYS A 44 56.423 10.405 0.176 1.00 2.20 C ATOM 702 O LYS A 44 57.416 11.081 -0.005 1.00 2.39 O ATOM 703 CB LYS A 44 55.206 12.551 0.472 1.00 2.28 C ATOM 704 CG LYS A 44 55.400 12.927 -0.989 1.00 2.54 C ATOM 705 CD LYS A 44 54.078 12.706 -1.719 1.00 2.18 C ATOM 706 CE LYS A 44 54.090 13.472 -3.041 1.00 2.40 C ATOM 707 NZ LYS A 44 53.277 12.737 -4.048 1.00 2.96 N ATOM 0 H LYS A 44 55.054 9.670 2.272 1.00 2.03 H new ATOM 0 HA LYS A 44 54.283 10.668 0.009 1.00 2.08 H new ATOM 0 HB2 LYS A 44 54.301 13.020 0.858 1.00 2.28 H new ATOM 0 HB3 LYS A 44 56.039 12.929 1.065 1.00 2.28 H new ATOM 0 HG2 LYS A 44 55.712 13.968 -1.075 1.00 2.54 H new ATOM 0 HG3 LYS A 44 56.187 12.320 -1.436 1.00 2.54 H new ATOM 0 HD2 LYS A 44 53.926 11.643 -1.904 1.00 2.18 H new ATOM 0 HD3 LYS A 44 53.247 13.043 -1.099 1.00 2.18 H new ATOM 0 HE2 LYS A 44 53.689 14.475 -2.896 1.00 2.40 H new ATOM 0 HE3 LYS A 44 55.114 13.587 -3.398 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 53.893 12.408 -4.818 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 52.821 11.919 -3.596 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 52.548 13.370 -4.434 1.00 2.96 H new ATOM 721 N LYS A 45 56.434 9.120 -0.023 1.00 2.16 N ATOM 722 CA LYS A 45 57.691 8.457 -0.486 1.00 2.37 C ATOM 723 C LYS A 45 57.834 8.646 -1.985 1.00 2.47 C ATOM 724 O LYS A 45 56.869 8.574 -2.717 1.00 2.66 O ATOM 725 CB LYS A 45 57.671 6.964 -0.184 1.00 2.31 C ATOM 726 CG LYS A 45 59.039 6.376 -0.518 1.00 2.69 C ATOM 727 CD LYS A 45 59.009 4.865 -0.300 1.00 2.22 C ATOM 728 CE LYS A 45 60.421 4.301 -0.457 1.00 2.39 C ATOM 729 NZ LYS A 45 61.387 5.422 -0.633 1.00 2.67 N ATOM 0 H LYS A 45 55.636 8.499 0.112 1.00 2.16 H new ATOM 0 HA LYS A 45 58.529 8.911 0.043 1.00 2.37 H new ATOM 0 HB2 LYS A 45 57.434 6.795 0.866 1.00 2.31 H new ATOM 0 HB3 LYS A 45 56.895 6.471 -0.770 1.00 2.31 H new ATOM 0 HG2 LYS A 45 59.301 6.600 -1.552 1.00 2.69 H new ATOM 0 HG3 LYS A 45 59.805 6.830 0.110 1.00 2.69 H new ATOM 0 HD2 LYS A 45 58.623 4.637 0.694 1.00 2.22 H new ATOM 0 HD3 LYS A 45 58.336 4.396 -1.018 1.00 2.22 H new ATOM 0 HE2 LYS A 45 60.688 3.711 0.420 1.00 2.39 H new ATOM 0 HE3 LYS A 45 60.463 3.632 -1.316 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 62.348 5.039 -0.740 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 61.135 5.967 -1.482 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 61.353 6.044 0.200 1.00 2.67 H new ATOM 743 N GLN A 46 59.018 8.888 -2.465 1.00 2.69 N ATOM 744 CA GLN A 46 59.159 9.074 -3.926 1.00 2.87 C ATOM 745 C GLN A 46 58.551 7.850 -4.619 1.00 2.61 C ATOM 746 O GLN A 46 57.861 7.976 -5.612 1.00 3.00 O ATOM 747 CB GLN A 46 60.640 9.199 -4.289 1.00 3.28 C ATOM 748 CG GLN A 46 60.773 9.638 -5.750 1.00 3.71 C ATOM 749 CD GLN A 46 62.249 9.661 -6.146 1.00 3.83 C ATOM 750 OE1 GLN A 46 63.060 10.280 -5.485 1.00 3.94 O ATOM 751 NE2 GLN A 46 62.636 9.004 -7.205 1.00 4.24 N ATOM 0 H GLN A 46 59.877 8.963 -1.920 1.00 2.69 H new ATOM 0 HA GLN A 46 58.647 9.981 -4.247 1.00 2.87 H new ATOM 0 HB2 GLN A 46 61.126 9.923 -3.635 1.00 3.28 H new ATOM 0 HB3 GLN A 46 61.144 8.245 -4.138 1.00 3.28 H new ATOM 0 HG2 GLN A 46 60.223 8.955 -6.397 1.00 3.71 H new ATOM 0 HG3 GLN A 46 60.334 10.627 -5.885 1.00 3.71 H new ATOM 0 HE21 GLN A 46 61.956 8.485 -7.760 1.00 4.24 H new ATOM 0 HE22 GLN A 46 63.619 9.010 -7.478 1.00 4.24 H new ATOM 760 N ARG A 47 58.760 6.662 -4.091 1.00 2.22 N ATOM 761 CA ARG A 47 58.136 5.463 -4.729 1.00 2.31 C ATOM 762 C ARG A 47 57.948 4.311 -3.725 1.00 1.97 C ATOM 763 O ARG A 47 58.900 3.712 -3.266 1.00 2.14 O ATOM 764 CB ARG A 47 59.023 4.968 -5.877 1.00 2.57 C ATOM 765 CG ARG A 47 59.069 6.019 -6.986 1.00 3.35 C ATOM 766 CD ARG A 47 59.861 5.476 -8.176 1.00 3.42 C ATOM 767 NE ARG A 47 60.084 6.572 -9.161 1.00 3.40 N ATOM 768 CZ ARG A 47 61.171 6.593 -9.883 1.00 3.48 C ATOM 769 NH1 ARG A 47 62.057 5.644 -9.756 1.00 3.60 N ATOM 770 NH2 ARG A 47 61.371 7.564 -10.732 1.00 3.72 N ATOM 0 H ARG A 47 59.325 6.477 -3.262 1.00 2.22 H new ATOM 0 HA ARG A 47 57.156 5.765 -5.099 1.00 2.31 H new ATOM 0 HB2 ARG A 47 60.030 4.768 -5.511 1.00 2.57 H new ATOM 0 HB3 ARG A 47 58.635 4.028 -6.270 1.00 2.57 H new ATOM 0 HG2 ARG A 47 58.057 6.278 -7.298 1.00 3.35 H new ATOM 0 HG3 ARG A 47 59.532 6.933 -6.615 1.00 3.35 H new ATOM 0 HD2 ARG A 47 60.817 5.075 -7.839 1.00 3.42 H new ATOM 0 HD3 ARG A 47 59.318 4.655 -8.645 1.00 3.42 H new ATOM 0 HE ARG A 47 59.386 7.307 -9.271 1.00 3.40 H new ATOM 0 HH11 ARG A 47 61.900 4.885 -9.092 1.00 3.60 H new ATOM 0 HH12 ARG A 47 62.906 5.661 -10.320 1.00 3.60 H new ATOM 0 HH21 ARG A 47 60.678 8.306 -10.831 1.00 3.72 H new ATOM 0 HH22 ARG A 47 62.220 7.581 -11.297 1.00 3.72 H new ATOM 784 N PHE A 48 56.721 3.946 -3.453 1.00 1.61 N ATOM 785 CA PHE A 48 56.445 2.774 -2.565 1.00 1.32 C ATOM 786 C PHE A 48 55.812 1.750 -3.531 1.00 1.24 C ATOM 787 O PHE A 48 54.989 2.131 -4.331 1.00 1.22 O ATOM 788 CB PHE A 48 55.474 3.206 -1.444 1.00 1.14 C ATOM 789 CG PHE A 48 55.585 2.304 -0.224 1.00 1.07 C ATOM 790 CD1 PHE A 48 56.829 2.094 0.393 1.00 1.34 C ATOM 791 CD2 PHE A 48 54.443 1.678 0.295 1.00 1.16 C ATOM 792 CE1 PHE A 48 56.923 1.262 1.515 1.00 1.36 C ATOM 793 CE2 PHE A 48 54.544 0.840 1.413 1.00 1.16 C ATOM 794 CZ PHE A 48 55.784 0.633 2.021 1.00 1.11 C ATOM 0 H PHE A 48 55.889 4.415 -3.812 1.00 1.61 H new ATOM 0 HA PHE A 48 57.320 2.365 -2.059 1.00 1.32 H new ATOM 0 HB2 PHE A 48 55.686 4.236 -1.156 1.00 1.14 H new ATOM 0 HB3 PHE A 48 54.451 3.185 -1.820 1.00 1.14 H new ATOM 0 HD1 PHE A 48 57.714 2.575 0.002 1.00 1.34 H new ATOM 0 HD2 PHE A 48 53.482 1.842 -0.169 1.00 1.16 H new ATOM 0 HE1 PHE A 48 57.880 1.106 1.991 1.00 1.36 H new ATOM 0 HE2 PHE A 48 53.663 0.354 1.805 1.00 1.16 H new ATOM 0 HZ PHE A 48 55.862 -0.014 2.883 1.00 1.11 H new ATOM 804 N HIS A 49 56.209 0.496 -3.547 1.00 1.30 N ATOM 805 CA HIS A 49 55.622 -0.433 -4.586 1.00 1.34 C ATOM 806 C HIS A 49 54.761 -1.564 -4.006 1.00 1.24 C ATOM 807 O HIS A 49 55.037 -2.120 -2.963 1.00 1.19 O ATOM 808 CB HIS A 49 56.746 -1.049 -5.418 1.00 1.63 C ATOM 809 CG HIS A 49 57.491 0.036 -6.148 1.00 2.16 C ATOM 810 ND1 HIS A 49 56.874 0.863 -7.074 1.00 2.89 N ATOM 811 CD2 HIS A 49 58.806 0.427 -6.116 1.00 2.79 C ATOM 812 CE1 HIS A 49 57.809 1.703 -7.555 1.00 3.74 C ATOM 813 NE2 HIS A 49 59.006 1.480 -7.003 1.00 3.73 N ATOM 0 H HIS A 49 56.890 0.081 -2.911 1.00 1.30 H new ATOM 0 HA HIS A 49 54.962 0.183 -5.196 1.00 1.34 H new ATOM 0 HB2 HIS A 49 57.429 -1.601 -4.772 1.00 1.63 H new ATOM 0 HB3 HIS A 49 56.334 -1.763 -6.131 1.00 1.63 H new ATOM 0 HD2 HIS A 49 59.571 -0.016 -5.495 1.00 2.79 H new ATOM 0 HE1 HIS A 49 57.616 2.464 -8.296 1.00 3.74 H new ATOM 0 HE2 HIS A 49 59.878 1.975 -7.191 1.00 3.73 H new ATOM 821 N ASN A 50 53.703 -1.890 -4.721 1.00 1.31 N ATOM 822 CA ASN A 50 52.756 -2.972 -4.299 1.00 1.32 C ATOM 823 C ASN A 50 52.840 -4.214 -5.197 1.00 1.63 C ATOM 824 O ASN A 50 52.800 -4.127 -6.414 1.00 1.75 O ATOM 825 CB ASN A 50 51.328 -2.453 -4.388 1.00 1.31 C ATOM 826 CG ASN A 50 50.356 -3.558 -3.973 1.00 1.48 C ATOM 827 OD1 ASN A 50 49.635 -4.088 -4.795 1.00 2.04 O ATOM 828 ND2 ASN A 50 50.329 -3.956 -2.737 1.00 1.55 N ATOM 0 H ASN A 50 53.454 -1.437 -5.601 1.00 1.31 H new ATOM 0 HA ASN A 50 53.032 -3.251 -3.282 1.00 1.32 H new ATOM 0 HB2 ASN A 50 51.205 -1.584 -3.741 1.00 1.31 H new ATOM 0 HB3 ASN A 50 51.111 -2.127 -5.405 1.00 1.31 H new ATOM 0 HD21 ASN A 50 49.704 -4.712 -2.458 1.00 1.55 H new ATOM 0 HD22 ASN A 50 50.933 -3.513 -2.045 1.00 1.55 H new ATOM 835 N ILE A 51 52.885 -5.370 -4.590 1.00 1.84 N ATOM 836 CA ILE A 51 52.891 -6.645 -5.364 1.00 2.23 C ATOM 837 C ILE A 51 51.583 -7.372 -5.043 1.00 2.31 C ATOM 838 O ILE A 51 51.127 -7.361 -3.918 1.00 2.11 O ATOM 839 CB ILE A 51 54.075 -7.519 -4.962 1.00 2.50 C ATOM 840 CG1 ILE A 51 55.368 -6.740 -5.162 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.094 -8.776 -5.835 1.00 2.95 C ATOM 842 CD1 ILE A 51 56.548 -7.583 -4.688 1.00 2.95 C ATOM 0 H ILE A 51 52.918 -5.486 -3.577 1.00 1.84 H new ATOM 0 HA ILE A 51 52.980 -6.437 -6.430 1.00 2.23 H new ATOM 0 HB ILE A 51 53.982 -7.805 -3.914 1.00 2.50 H new ATOM 0 HG12 ILE A 51 55.491 -6.482 -6.214 1.00 2.66 H new ATOM 0 HG13 ILE A 51 55.330 -5.803 -4.606 1.00 2.66 H new ATOM 0 HG21 ILE A 51 54.939 -9.404 -5.551 1.00 2.95 H new ATOM 0 HG22 ILE A 51 53.166 -9.331 -5.694 1.00 2.95 H new ATOM 0 HG23 ILE A 51 54.190 -8.490 -6.882 1.00 2.95 H new ATOM 0 HD11 ILE A 51 57.474 -7.026 -4.831 1.00 2.95 H new ATOM 0 HD12 ILE A 51 56.426 -7.818 -3.631 1.00 2.95 H new ATOM 0 HD13 ILE A 51 56.589 -8.508 -5.263 1.00 2.95 H new ATOM 854 N ARG A 52 50.948 -7.971 -6.012 1.00 2.70 N ATOM 855 CA ARG A 52 49.650 -8.644 -5.722 1.00 2.89 C ATOM 856 C ARG A 52 49.801 -9.612 -4.543 1.00 2.74 C ATOM 857 O ARG A 52 50.329 -10.699 -4.672 1.00 2.95 O ATOM 858 CB ARG A 52 49.202 -9.426 -6.963 1.00 3.43 C ATOM 859 CG ARG A 52 47.822 -10.061 -6.737 1.00 3.60 C ATOM 860 CD ARG A 52 46.723 -8.994 -6.803 1.00 4.27 C ATOM 861 NE ARG A 52 45.401 -9.628 -6.540 1.00 4.76 N ATOM 862 CZ ARG A 52 44.369 -8.886 -6.248 1.00 5.02 C ATOM 863 NH1 ARG A 52 44.498 -7.588 -6.179 1.00 5.33 N ATOM 864 NH2 ARG A 52 43.209 -9.439 -6.023 1.00 5.19 N ATOM 0 H ARG A 52 51.266 -8.024 -6.980 1.00 2.70 H new ATOM 0 HA ARG A 52 48.908 -7.888 -5.465 1.00 2.89 H new ATOM 0 HB2 ARG A 52 49.164 -8.759 -7.825 1.00 3.43 H new ATOM 0 HB3 ARG A 52 49.932 -10.202 -7.192 1.00 3.43 H new ATOM 0 HG2 ARG A 52 47.640 -10.827 -7.491 1.00 3.60 H new ATOM 0 HG3 ARG A 52 47.798 -10.557 -5.767 1.00 3.60 H new ATOM 0 HD2 ARG A 52 46.916 -8.212 -6.069 1.00 4.27 H new ATOM 0 HD3 ARG A 52 46.722 -8.518 -7.783 1.00 4.27 H new ATOM 0 HE ARG A 52 45.303 -10.642 -6.588 1.00 4.76 H new ATOM 0 HH11 ARG A 52 45.405 -7.156 -6.353 1.00 5.33 H new ATOM 0 HH12 ARG A 52 43.691 -7.007 -5.951 1.00 5.33 H new ATOM 0 HH21 ARG A 52 43.109 -10.453 -6.075 1.00 5.19 H new ATOM 0 HH22 ARG A 52 42.403 -8.858 -5.795 1.00 5.19 H new ATOM 878 N GLY A 53 49.301 -9.225 -3.399 1.00 2.47 N ATOM 879 CA GLY A 53 49.360 -10.104 -2.195 1.00 2.39 C ATOM 880 C GLY A 53 50.582 -9.759 -1.337 1.00 2.26 C ATOM 881 O GLY A 53 50.682 -10.166 -0.197 1.00 2.34 O ATOM 0 H GLY A 53 48.848 -8.324 -3.246 1.00 2.47 H new ATOM 0 HA2 GLY A 53 48.450 -9.986 -1.606 1.00 2.39 H new ATOM 0 HA3 GLY A 53 49.407 -11.149 -2.502 1.00 2.39 H new ATOM 885 N ARG A 54 51.513 -9.019 -1.872 1.00 2.12 N ATOM 886 CA ARG A 54 52.726 -8.660 -1.080 1.00 2.09 C ATOM 887 C ARG A 54 53.102 -7.195 -1.334 1.00 1.78 C ATOM 888 O ARG A 54 52.915 -6.678 -2.415 1.00 1.75 O ATOM 889 CB ARG A 54 53.881 -9.585 -1.470 1.00 2.42 C ATOM 890 CG ARG A 54 55.082 -9.317 -0.560 1.00 2.62 C ATOM 891 CD ARG A 54 56.244 -10.223 -0.972 1.00 2.74 C ATOM 892 NE ARG A 54 57.369 -10.054 -0.008 1.00 2.95 N ATOM 893 CZ ARG A 54 57.951 -11.099 0.527 1.00 3.27 C ATOM 894 NH1 ARG A 54 57.563 -12.309 0.221 1.00 3.50 N ATOM 895 NH2 ARG A 54 58.930 -10.929 1.373 1.00 3.68 N ATOM 0 H ARG A 54 51.488 -8.647 -2.821 1.00 2.12 H new ATOM 0 HA ARG A 54 52.517 -8.783 -0.017 1.00 2.09 H new ATOM 0 HB2 ARG A 54 53.571 -10.627 -1.383 1.00 2.42 H new ATOM 0 HB3 ARG A 54 54.157 -9.420 -2.512 1.00 2.42 H new ATOM 0 HG2 ARG A 54 55.379 -8.271 -0.631 1.00 2.62 H new ATOM 0 HG3 ARG A 54 54.813 -9.502 0.480 1.00 2.62 H new ATOM 0 HD2 ARG A 54 55.920 -11.263 -0.991 1.00 2.74 H new ATOM 0 HD3 ARG A 54 56.574 -9.974 -1.981 1.00 2.74 H new ATOM 0 HE ARG A 54 57.688 -9.117 0.237 1.00 2.95 H new ATOM 0 HH11 ARG A 54 56.799 -12.448 -0.441 1.00 3.50 H new ATOM 0 HH12 ARG A 54 58.024 -13.115 0.644 1.00 3.50 H new ATOM 0 HH21 ARG A 54 59.238 -9.987 1.614 1.00 3.68 H new ATOM 0 HH22 ARG A 54 59.387 -11.738 1.793 1.00 3.68 H new ATOM 909 N TRP A 55 53.628 -6.519 -0.350 1.00 1.59 N ATOM 910 CA TRP A 55 54.014 -5.092 -0.559 1.00 1.34 C ATOM 911 C TRP A 55 55.533 -4.941 -0.569 1.00 1.37 C ATOM 912 O TRP A 55 56.248 -5.651 0.111 1.00 1.44 O ATOM 913 CB TRP A 55 53.412 -4.207 0.535 1.00 1.16 C ATOM 914 CG TRP A 55 52.468 -3.245 -0.106 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.131 -3.402 -0.240 1.00 1.31 C ATOM 916 CD2 TRP A 55 52.799 -1.986 -0.740 1.00 0.87 C ATOM 917 NE1 TRP A 55 50.627 -2.317 -0.936 1.00 1.25 N ATOM 918 CE2 TRP A 55 51.620 -1.416 -1.262 1.00 0.96 C ATOM 919 CE3 TRP A 55 54.004 -1.293 -0.909 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.640 -0.200 -1.940 1.00 0.88 C ATOM 921 CZ3 TRP A 55 54.025 -0.067 -1.583 1.00 0.84 C ATOM 922 CH2 TRP A 55 52.846 0.478 -2.100 1.00 0.80 C ATOM 0 H TRP A 55 53.807 -6.888 0.584 1.00 1.59 H new ATOM 0 HA TRP A 55 53.623 -4.774 -1.526 1.00 1.34 H new ATOM 0 HB2 TRP A 55 52.890 -4.817 1.272 1.00 1.16 H new ATOM 0 HB3 TRP A 55 54.199 -3.670 1.065 1.00 1.16 H new ATOM 0 HD1 TRP A 55 50.554 -4.235 0.134 1.00 1.31 H new ATOM 0 HE1 TRP A 55 49.643 -2.198 -1.178 1.00 1.25 H new ATOM 0 HE3 TRP A 55 54.921 -1.707 -0.517 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 50.726 0.215 -2.339 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 54.959 0.462 -1.705 1.00 0.84 H new ATOM 0 HH2 TRP A 55 52.870 1.423 -2.622 1.00 0.80 H new ATOM 933 N THR A 56 56.029 -4.015 -1.348 1.00 1.42 N ATOM 934 CA THR A 56 57.497 -3.802 -1.424 1.00 1.64 C ATOM 935 C THR A 56 57.815 -2.364 -1.038 1.00 1.58 C ATOM 936 O THR A 56 57.086 -1.448 -1.364 1.00 1.54 O ATOM 937 CB THR A 56 57.981 -4.074 -2.850 1.00 1.95 C ATOM 938 OG1 THR A 56 57.633 -5.399 -3.223 1.00 2.97 O ATOM 939 CG2 THR A 56 59.497 -3.886 -2.928 1.00 2.51 C ATOM 0 H THR A 56 55.473 -3.395 -1.937 1.00 1.42 H new ATOM 0 HA THR A 56 58.003 -4.483 -0.739 1.00 1.64 H new ATOM 0 HB THR A 56 57.505 -3.373 -3.535 1.00 1.95 H new ATOM 0 HG1 THR A 56 57.464 -5.932 -2.418 1.00 2.97 H new ATOM 0 HG21 THR A 56 59.836 -4.081 -3.945 1.00 2.51 H new ATOM 0 HG22 THR A 56 59.752 -2.863 -2.650 1.00 2.51 H new ATOM 0 HG23 THR A 56 59.985 -4.580 -2.244 1.00 2.51 H new ATOM 947 N GLY A 57 58.890 -2.153 -0.336 1.00 1.68 N ATOM 948 CA GLY A 57 59.237 -0.770 0.076 1.00 1.73 C ATOM 949 C GLY A 57 60.277 -0.808 1.182 1.00 1.86 C ATOM 950 O GLY A 57 61.344 -0.240 1.052 1.00 2.16 O ATOM 0 H GLY A 57 59.541 -2.877 -0.031 1.00 1.68 H new ATOM 0 HA2 GLY A 57 59.621 -0.212 -0.778 1.00 1.73 H new ATOM 0 HA3 GLY A 57 58.344 -0.249 0.422 1.00 1.73 H new ATOM 954 N ARG A 58 60.007 -1.482 2.261 1.00 2.24 N ATOM 955 CA ARG A 58 61.036 -1.540 3.324 1.00 2.55 C ATOM 956 C ARG A 58 62.300 -2.046 2.696 1.00 1.60 C ATOM 957 O ARG A 58 63.393 -1.596 2.977 1.00 1.78 O ATOM 958 CB ARG A 58 60.634 -2.547 4.386 1.00 3.48 C ATOM 959 CG ARG A 58 61.676 -2.526 5.490 1.00 3.78 C ATOM 960 CD ARG A 58 61.304 -3.536 6.578 1.00 4.78 C ATOM 961 NE ARG A 58 62.031 -3.181 7.822 1.00 5.18 N ATOM 962 CZ ARG A 58 61.781 -2.032 8.393 1.00 4.98 C ATOM 963 NH1 ARG A 58 60.944 -1.190 7.833 1.00 4.52 N ATOM 964 NH2 ARG A 58 62.379 -1.709 9.506 1.00 5.42 N ATOM 0 H ARG A 58 59.139 -1.984 2.449 1.00 2.24 H new ATOM 0 HA ARG A 58 61.156 -0.554 3.772 1.00 2.55 H new ATOM 0 HB2 ARG A 58 59.651 -2.301 4.788 1.00 3.48 H new ATOM 0 HB3 ARG A 58 60.561 -3.545 3.953 1.00 3.48 H new ATOM 0 HG2 ARG A 58 62.657 -2.765 5.080 1.00 3.78 H new ATOM 0 HG3 ARG A 58 61.744 -1.526 5.918 1.00 3.78 H new ATOM 0 HD2 ARG A 58 60.228 -3.525 6.752 1.00 4.78 H new ATOM 0 HD3 ARG A 58 61.566 -4.546 6.262 1.00 4.78 H new ATOM 0 HE ARG A 58 62.714 -3.823 8.225 1.00 5.18 H new ATOM 0 HH11 ARG A 58 60.489 -1.432 6.953 1.00 4.52 H new ATOM 0 HH12 ARG A 58 60.748 -0.293 8.278 1.00 4.52 H new ATOM 0 HH21 ARG A 58 63.044 -2.354 9.933 1.00 5.42 H new ATOM 0 HH22 ARG A 58 62.182 -0.812 9.949 1.00 5.42 H new ATOM 978 N CYS A 59 62.142 -2.995 1.840 1.00 1.23 N ATOM 979 CA CYS A 59 63.301 -3.567 1.167 1.00 1.33 C ATOM 980 C CYS A 59 63.833 -2.599 0.129 1.00 1.72 C ATOM 981 O CYS A 59 64.974 -2.684 -0.281 1.00 2.10 O ATOM 982 CB CYS A 59 62.919 -4.894 0.550 1.00 1.78 C ATOM 983 SG CYS A 59 64.127 -6.114 1.132 1.00 1.81 S ATOM 0 H CYS A 59 61.243 -3.400 1.578 1.00 1.23 H new ATOM 0 HA CYS A 59 64.098 -3.743 1.889 1.00 1.33 H new ATOM 0 HB2 CYS A 59 61.909 -5.180 0.844 1.00 1.78 H new ATOM 0 HB3 CYS A 59 62.928 -4.831 -0.538 1.00 1.78 H new ATOM 0 HG CYS A 59 64.094 -6.172 2.430 1.00 1.81 H new ATOM 988 N MET A 60 63.035 -1.668 -0.304 1.00 2.25 N ATOM 989 CA MET A 60 63.565 -0.714 -1.313 1.00 2.82 C ATOM 990 C MET A 60 64.791 -0.031 -0.711 1.00 2.49 C ATOM 991 O MET A 60 65.801 0.146 -1.363 1.00 2.60 O ATOM 992 CB MET A 60 62.510 0.341 -1.650 1.00 3.75 C ATOM 993 CG MET A 60 63.017 1.203 -2.812 1.00 4.44 C ATOM 994 SD MET A 60 61.882 2.585 -3.089 1.00 5.37 S ATOM 995 CE MET A 60 60.444 1.605 -3.577 1.00 5.65 C ATOM 0 H MET A 60 62.067 -1.527 -0.014 1.00 2.25 H new ATOM 0 HA MET A 60 63.826 -1.245 -2.228 1.00 2.82 H new ATOM 0 HB2 MET A 60 61.570 -0.140 -1.921 1.00 3.75 H new ATOM 0 HB3 MET A 60 62.310 0.964 -0.779 1.00 3.75 H new ATOM 0 HG2 MET A 60 64.015 1.579 -2.589 1.00 4.44 H new ATOM 0 HG3 MET A 60 63.098 0.600 -3.716 1.00 4.44 H new ATOM 0 HE1 MET A 60 59.870 2.150 -4.326 1.00 5.65 H new ATOM 0 HE2 MET A 60 60.776 0.655 -3.995 1.00 5.65 H new ATOM 0 HE3 MET A 60 59.818 1.419 -2.705 1.00 5.65 H new