USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 1 THR N :NH3+ -106:sc= 0.615 (180deg=-0.0351) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.186 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -150:sc= -0.292 (180deg=-2.27!) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -1.37 F(o=-4.1!,f=-1.4) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.942 USER MOD Single : A 17 ASN :FLIP amide:sc= -7.67! C(o=-8.7!,f=-7.7!) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.791! USER MOD Single : A 25 SER OG : rot -170:sc= -0.19 USER MOD Single : A 26 LYS NZ :NH3+ -152:sc= -0.46 (180deg=-1.65!) USER MOD Single : A 30 HIS : no HE2:sc= -5.07! C(o=-5.1!,f=-8.6!) USER MOD Single : A 34 SER OG : rot 22:sc= 0.852 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 35:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 19.488 10.338 -5.844 1.00 0.00 N ATOM 2 CA THR A 1 19.384 8.859 -5.923 1.00 0.00 C ATOM 3 C THR A 1 19.394 8.266 -4.505 1.00 0.00 C ATOM 4 O THR A 1 20.008 7.242 -4.249 1.00 0.00 O ATOM 5 CB THR A 1 20.572 8.323 -6.738 1.00 0.00 C ATOM 6 OG1 THR A 1 21.242 9.413 -7.366 1.00 0.00 O ATOM 7 CG2 THR A 1 20.073 7.355 -7.815 1.00 0.00 C ATOM 0 H1 THR A 1 18.564 10.763 -6.062 1.00 0.00 H new ATOM 0 H2 THR A 1 19.779 10.615 -4.885 1.00 0.00 H new ATOM 0 H3 THR A 1 20.194 10.674 -6.530 1.00 0.00 H new ATOM 0 HA THR A 1 18.453 8.572 -6.411 1.00 0.00 H new ATOM 0 HB THR A 1 21.256 7.799 -6.070 1.00 0.00 H new ATOM 0 HG1 THR A 1 22.001 9.075 -7.885 1.00 0.00 H new ATOM 0 HG21 THR A 1 20.921 6.980 -8.388 1.00 0.00 H new ATOM 0 HG22 THR A 1 19.556 6.520 -7.342 1.00 0.00 H new ATOM 0 HG23 THR A 1 19.386 7.876 -8.482 1.00 0.00 H new ATOM 17 N VAL A 2 18.704 8.885 -3.583 1.00 0.00 N ATOM 18 CA VAL A 2 18.658 8.349 -2.193 1.00 0.00 C ATOM 19 C VAL A 2 18.173 6.898 -2.233 1.00 0.00 C ATOM 20 O VAL A 2 18.720 6.037 -1.576 1.00 0.00 O ATOM 21 CB VAL A 2 17.697 9.194 -1.341 1.00 0.00 C ATOM 22 CG1 VAL A 2 17.911 8.878 0.144 1.00 0.00 C ATOM 23 CG2 VAL A 2 17.966 10.685 -1.585 1.00 0.00 C ATOM 0 H VAL A 2 18.170 9.740 -3.734 1.00 0.00 H new ATOM 0 HA VAL A 2 19.653 8.391 -1.751 1.00 0.00 H new ATOM 0 HB VAL A 2 16.670 8.958 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.229 9.478 0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 2 17.718 7.820 0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 2 18.939 9.110 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 2 17.283 11.282 -0.980 1.00 0.00 H new ATOM 0 HG22 VAL A 2 18.994 10.919 -1.309 1.00 0.00 H new ATOM 0 HG23 VAL A 2 17.812 10.915 -2.639 1.00 0.00 H new ATOM 33 N PHE A 3 17.167 6.622 -3.017 1.00 0.00 N ATOM 34 CA PHE A 3 16.662 5.223 -3.123 1.00 0.00 C ATOM 35 C PHE A 3 17.820 4.308 -3.534 1.00 0.00 C ATOM 36 O PHE A 3 18.066 3.283 -2.920 1.00 0.00 O ATOM 37 CB PHE A 3 15.541 5.162 -4.171 1.00 0.00 C ATOM 38 CG PHE A 3 15.442 3.767 -4.740 1.00 0.00 C ATOM 39 CD1 PHE A 3 14.716 2.784 -4.058 1.00 0.00 C ATOM 40 CD2 PHE A 3 16.075 3.461 -5.948 1.00 0.00 C ATOM 41 CE1 PHE A 3 14.622 1.493 -4.587 1.00 0.00 C ATOM 42 CE2 PHE A 3 15.982 2.171 -6.477 1.00 0.00 C ATOM 43 CZ PHE A 3 15.255 1.185 -5.798 1.00 0.00 C ATOM 0 H PHE A 3 16.672 7.306 -3.590 1.00 0.00 H new ATOM 0 HA PHE A 3 16.264 4.894 -2.163 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.592 5.447 -3.717 1.00 0.00 H new ATOM 0 HB3 PHE A 3 15.739 5.876 -4.970 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.229 3.022 -3.124 1.00 0.00 H new ATOM 0 HD2 PHE A 3 16.636 4.221 -6.472 1.00 0.00 H new ATOM 0 HE1 PHE A 3 14.062 0.734 -4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 3 16.471 1.934 -7.410 1.00 0.00 H new ATOM 0 HZ PHE A 3 15.183 0.188 -6.208 1.00 0.00 H new ATOM 53 N ALA A 4 18.573 4.702 -4.529 1.00 0.00 N ATOM 54 CA ALA A 4 19.757 3.890 -4.931 1.00 0.00 C ATOM 55 C ALA A 4 20.655 3.717 -3.710 1.00 0.00 C ATOM 56 O ALA A 4 21.170 2.645 -3.447 1.00 0.00 O ATOM 57 CB ALA A 4 20.536 4.604 -6.042 1.00 0.00 C ATOM 0 H ALA A 4 18.419 5.548 -5.078 1.00 0.00 H new ATOM 0 HA ALA A 4 19.430 2.920 -5.305 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.398 4.001 -6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 4 19.889 4.744 -6.908 1.00 0.00 H new ATOM 0 HB3 ALA A 4 20.875 5.575 -5.682 1.00 0.00 H new ATOM 63 N PHE A 5 20.787 4.747 -2.921 1.00 0.00 N ATOM 64 CA PHE A 5 21.582 4.624 -1.669 1.00 0.00 C ATOM 65 C PHE A 5 20.908 3.602 -0.764 1.00 0.00 C ATOM 66 O PHE A 5 21.519 2.652 -0.341 1.00 0.00 O ATOM 67 CB PHE A 5 21.652 5.978 -0.953 1.00 0.00 C ATOM 68 CG PHE A 5 23.059 6.213 -0.452 1.00 0.00 C ATOM 69 CD1 PHE A 5 24.055 6.629 -1.342 1.00 0.00 C ATOM 70 CD2 PHE A 5 23.368 6.015 0.902 1.00 0.00 C ATOM 71 CE1 PHE A 5 25.360 6.843 -0.884 1.00 0.00 C ATOM 72 CE2 PHE A 5 24.675 6.230 1.361 1.00 0.00 C ATOM 73 CZ PHE A 5 25.670 6.646 0.466 1.00 0.00 C ATOM 0 H PHE A 5 20.379 5.667 -3.089 1.00 0.00 H new ATOM 0 HA PHE A 5 22.596 4.303 -1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 5 21.359 6.777 -1.634 1.00 0.00 H new ATOM 0 HB3 PHE A 5 20.950 5.997 -0.119 1.00 0.00 H new ATOM 0 HD1 PHE A 5 23.817 6.785 -2.384 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.599 5.697 1.591 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.128 7.160 -1.573 1.00 0.00 H new ATOM 0 HE2 PHE A 5 24.915 6.075 2.403 1.00 0.00 H new ATOM 0 HZ PHE A 5 26.677 6.815 0.819 1.00 0.00 H new ATOM 83 N ALA A 6 19.642 3.765 -0.498 1.00 0.00 N ATOM 84 CA ALA A 6 18.920 2.767 0.346 1.00 0.00 C ATOM 85 C ALA A 6 19.217 1.362 -0.179 1.00 0.00 C ATOM 86 O ALA A 6 19.379 0.425 0.583 1.00 0.00 O ATOM 87 CB ALA A 6 17.413 3.028 0.279 1.00 0.00 C ATOM 0 H ALA A 6 19.074 4.546 -0.828 1.00 0.00 H new ATOM 0 HA ALA A 6 19.253 2.854 1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.889 2.298 0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.201 4.032 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.074 2.940 -0.753 1.00 0.00 H new ATOM 93 N SER A 7 19.307 1.213 -1.472 1.00 0.00 N ATOM 94 CA SER A 7 19.617 -0.122 -2.054 1.00 0.00 C ATOM 95 C SER A 7 21.075 -0.484 -1.755 1.00 0.00 C ATOM 96 O SER A 7 21.357 -1.480 -1.113 1.00 0.00 O ATOM 97 CB SER A 7 19.406 -0.073 -3.564 1.00 0.00 C ATOM 98 OG SER A 7 18.013 0.026 -3.842 1.00 0.00 O ATOM 0 H SER A 7 19.179 1.962 -2.153 1.00 0.00 H new ATOM 0 HA SER A 7 18.960 -0.873 -1.616 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.935 0.780 -3.989 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.819 -0.968 -4.030 1.00 0.00 H new ATOM 0 HG SER A 7 17.874 0.059 -4.812 1.00 0.00 H new ATOM 104 N MET A 8 22.003 0.333 -2.188 1.00 0.00 N ATOM 105 CA MET A 8 23.439 0.054 -1.897 1.00 0.00 C ATOM 106 C MET A 8 23.599 -0.169 -0.400 1.00 0.00 C ATOM 107 O MET A 8 24.205 -1.122 0.037 1.00 0.00 O ATOM 108 CB MET A 8 24.294 1.252 -2.322 1.00 0.00 C ATOM 109 CG MET A 8 24.799 1.042 -3.751 1.00 0.00 C ATOM 110 SD MET A 8 25.858 2.429 -4.236 1.00 0.00 S ATOM 111 CE MET A 8 24.657 3.760 -3.979 1.00 0.00 C ATOM 0 H MET A 8 21.827 1.179 -2.729 1.00 0.00 H new ATOM 0 HA MET A 8 23.761 -0.830 -2.447 1.00 0.00 H new ATOM 0 HB2 MET A 8 23.707 2.169 -2.264 1.00 0.00 H new ATOM 0 HB3 MET A 8 25.137 1.369 -1.641 1.00 0.00 H new ATOM 0 HG2 MET A 8 25.356 0.107 -3.816 1.00 0.00 H new ATOM 0 HG3 MET A 8 23.955 0.959 -4.436 1.00 0.00 H new ATOM 0 HE1 MET A 8 24.864 4.576 -4.672 1.00 0.00 H new ATOM 0 HE2 MET A 8 23.650 3.381 -4.155 1.00 0.00 H new ATOM 0 HE3 MET A 8 24.733 4.126 -2.955 1.00 0.00 H new ATOM 121 N LEU A 9 23.034 0.701 0.378 1.00 0.00 N ATOM 122 CA LEU A 9 23.101 0.570 1.856 1.00 0.00 C ATOM 123 C LEU A 9 22.931 -0.898 2.248 1.00 0.00 C ATOM 124 O LEU A 9 23.771 -1.477 2.910 1.00 0.00 O ATOM 125 CB LEU A 9 21.970 1.403 2.473 1.00 0.00 C ATOM 126 CG LEU A 9 22.519 2.268 3.611 1.00 0.00 C ATOM 127 CD1 LEU A 9 21.392 3.125 4.192 1.00 0.00 C ATOM 128 CD2 LEU A 9 23.092 1.374 4.714 1.00 0.00 C ATOM 0 H LEU A 9 22.517 1.515 0.047 1.00 0.00 H new ATOM 0 HA LEU A 9 24.065 0.925 2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 9 21.515 2.036 1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.187 0.745 2.850 1.00 0.00 H new ATOM 0 HG LEU A 9 23.307 2.912 3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 9 21.783 3.740 5.002 1.00 0.00 H new ATOM 0 HD12 LEU A 9 20.985 3.768 3.412 1.00 0.00 H new ATOM 0 HD13 LEU A 9 20.604 2.478 4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 9 23.481 1.995 5.521 1.00 0.00 H new ATOM 0 HD22 LEU A 9 22.306 0.726 5.102 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.897 0.763 4.306 1.00 0.00 H new ATOM 140 N CYS A 10 21.842 -1.498 1.855 1.00 0.00 N ATOM 141 CA CYS A 10 21.601 -2.924 2.219 1.00 0.00 C ATOM 142 C CYS A 10 22.576 -3.824 1.462 1.00 0.00 C ATOM 143 O CYS A 10 23.295 -4.605 2.052 1.00 0.00 O ATOM 144 CB CYS A 10 20.162 -3.310 1.856 1.00 0.00 C ATOM 145 SG CYS A 10 19.184 -3.458 3.371 1.00 0.00 S ATOM 0 H CYS A 10 21.107 -1.063 1.297 1.00 0.00 H new ATOM 0 HA CYS A 10 21.753 -3.051 3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.726 -2.557 1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.153 -4.253 1.310 1.00 0.00 H new ATOM 0 HG CYS A 10 17.962 -3.783 3.069 1.00 0.00 H new ATOM 151 N LEU A 11 22.566 -3.761 0.159 1.00 0.00 N ATOM 152 CA LEU A 11 23.447 -4.658 -0.648 1.00 0.00 C ATOM 153 C LEU A 11 24.879 -4.612 -0.107 1.00 0.00 C ATOM 154 O LEU A 11 25.512 -5.632 0.091 1.00 0.00 O ATOM 155 CB LEU A 11 23.445 -4.191 -2.109 1.00 0.00 C ATOM 156 CG LEU A 11 22.373 -4.953 -2.897 1.00 0.00 C ATOM 157 CD1 LEU A 11 21.714 -4.015 -3.913 1.00 0.00 C ATOM 158 CD2 LEU A 11 23.019 -6.129 -3.637 1.00 0.00 C ATOM 0 H LEU A 11 21.984 -3.125 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 11 23.071 -5.679 -0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 11 23.252 -3.119 -2.157 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.425 -4.359 -2.555 1.00 0.00 H new ATOM 0 HG LEU A 11 21.618 -5.327 -2.206 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.953 -4.560 -4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.251 -3.179 -3.389 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.469 -3.638 -4.603 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.256 -6.670 -4.197 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.776 -5.754 -4.325 1.00 0.00 H new ATOM 0 HD23 LEU A 11 23.485 -6.801 -2.916 1.00 0.00 H new ATOM 170 N LEU A 12 25.398 -3.436 0.105 1.00 0.00 N ATOM 171 CA LEU A 12 26.796 -3.297 0.600 1.00 0.00 C ATOM 172 C LEU A 12 26.867 -3.791 2.039 1.00 0.00 C ATOM 173 O LEU A 12 27.802 -4.465 2.437 1.00 0.00 O ATOM 174 CB LEU A 12 27.206 -1.820 0.560 1.00 0.00 C ATOM 175 CG LEU A 12 27.859 -1.484 -0.787 1.00 0.00 C ATOM 176 CD1 LEU A 12 29.190 -2.232 -0.924 1.00 0.00 C ATOM 177 CD2 LEU A 12 26.927 -1.891 -1.932 1.00 0.00 C ATOM 0 H LEU A 12 24.908 -2.554 -0.045 1.00 0.00 H new ATOM 0 HA LEU A 12 27.466 -3.883 -0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.331 -1.189 0.715 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.901 -1.607 1.372 1.00 0.00 H new ATOM 0 HG LEU A 12 28.042 -0.410 -0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.647 -1.988 -1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.859 -1.935 -0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 12 29.011 -3.306 -0.870 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.396 -1.650 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 12 26.736 -2.963 -1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.985 -1.350 -1.844 1.00 0.00 H new ATOM 189 N ASN A 13 25.914 -3.414 2.838 1.00 0.00 N ATOM 190 CA ASN A 13 25.951 -3.810 4.269 1.00 0.00 C ATOM 191 C ASN A 13 25.872 -5.315 4.379 1.00 0.00 C ATOM 192 O ASN A 13 26.479 -5.914 5.241 1.00 0.00 O ATOM 193 CB ASN A 13 24.759 -3.201 5.009 1.00 0.00 C ATOM 194 CG ASN A 13 25.138 -1.809 5.490 1.00 0.00 C ATOM 195 OD1 ASN A 13 26.051 -1.166 4.833 1.00 0.00 O flip ATOM 196 ND2 ASN A 13 24.616 -1.317 6.474 1.00 0.00 N flip ATOM 0 H ASN A 13 25.111 -2.849 2.563 1.00 0.00 H new ATOM 0 HA ASN A 13 26.881 -3.451 4.711 1.00 0.00 H new ATOM 0 HB2 ASN A 13 23.892 -3.149 4.350 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.479 -3.829 5.855 1.00 0.00 H new ATOM 0 HD21 ASN A 13 23.898 -1.833 6.983 1.00 0.00 H new ATOM 0 HD22 ASN A 13 24.896 -0.388 6.790 1.00 0.00 H new ATOM 203 N SER A 14 25.029 -5.916 3.603 1.00 0.00 N ATOM 204 CA SER A 14 24.796 -7.362 3.771 1.00 0.00 C ATOM 205 C SER A 14 26.069 -8.139 3.432 1.00 0.00 C ATOM 206 O SER A 14 26.275 -9.239 3.908 1.00 0.00 O ATOM 207 CB SER A 14 23.643 -7.811 2.864 1.00 0.00 C ATOM 208 OG SER A 14 22.559 -8.282 3.666 1.00 0.00 O ATOM 0 H SER A 14 24.492 -5.468 2.860 1.00 0.00 H new ATOM 0 HA SER A 14 24.529 -7.564 4.808 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.313 -6.980 2.240 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.981 -8.600 2.192 1.00 0.00 H new ATOM 0 HG SER A 14 21.822 -8.567 3.086 1.00 0.00 H new ATOM 214 N THR A 15 26.942 -7.579 2.643 1.00 0.00 N ATOM 215 CA THR A 15 28.206 -8.300 2.326 1.00 0.00 C ATOM 216 C THR A 15 29.288 -7.862 3.310 1.00 0.00 C ATOM 217 O THR A 15 29.977 -8.679 3.893 1.00 0.00 O ATOM 218 CB THR A 15 28.634 -8.011 0.877 1.00 0.00 C ATOM 219 OG1 THR A 15 29.961 -8.478 0.667 1.00 0.00 O ATOM 220 CG2 THR A 15 28.579 -6.509 0.588 1.00 0.00 C ATOM 0 H THR A 15 26.838 -6.663 2.208 1.00 0.00 H new ATOM 0 HA THR A 15 28.051 -9.375 2.421 1.00 0.00 H new ATOM 0 HB THR A 15 27.948 -8.527 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 15 30.230 -8.294 -0.257 1.00 0.00 H new ATOM 0 HG21 THR A 15 28.885 -6.325 -0.442 1.00 0.00 H new ATOM 0 HG22 THR A 15 27.561 -6.147 0.734 1.00 0.00 H new ATOM 0 HG23 THR A 15 29.251 -5.983 1.266 1.00 0.00 H new ATOM 228 N VAL A 16 29.424 -6.581 3.522 1.00 0.00 N ATOM 229 CA VAL A 16 30.443 -6.081 4.490 1.00 0.00 C ATOM 230 C VAL A 16 30.338 -4.572 4.590 1.00 0.00 C ATOM 231 O VAL A 16 30.720 -3.858 3.682 1.00 0.00 O ATOM 232 CB VAL A 16 31.858 -6.424 4.009 1.00 0.00 C ATOM 233 CG1 VAL A 16 32.384 -7.662 4.736 1.00 0.00 C ATOM 234 CG2 VAL A 16 31.860 -6.682 2.498 1.00 0.00 C ATOM 0 H VAL A 16 28.871 -5.856 3.065 1.00 0.00 H new ATOM 0 HA VAL A 16 30.259 -6.551 5.456 1.00 0.00 H new ATOM 0 HB VAL A 16 32.507 -5.576 4.230 1.00 0.00 H new ATOM 0 HG11 VAL A 16 33.389 -7.892 4.383 1.00 0.00 H new ATOM 0 HG12 VAL A 16 32.411 -7.470 5.809 1.00 0.00 H new ATOM 0 HG13 VAL A 16 31.727 -8.508 4.536 1.00 0.00 H new ATOM 0 HG21 VAL A 16 32.871 -6.924 2.172 1.00 0.00 H new ATOM 0 HG22 VAL A 16 31.196 -7.516 2.270 1.00 0.00 H new ATOM 0 HG23 VAL A 16 31.514 -5.790 1.976 1.00 0.00 H new ATOM 244 N ASN A 17 29.960 -4.063 5.722 1.00 0.00 N ATOM 245 CA ASN A 17 30.002 -2.593 5.882 1.00 0.00 C ATOM 246 C ASN A 17 29.832 -2.184 7.337 1.00 0.00 C ATOM 247 O ASN A 17 30.632 -1.432 7.850 1.00 0.00 O ATOM 248 CB ASN A 17 28.927 -1.930 5.023 1.00 0.00 C ATOM 249 CG ASN A 17 29.537 -0.692 4.393 1.00 0.00 C ATOM 250 OD1 ASN A 17 30.524 -0.117 5.007 1.00 0.00 O flip ATOM 251 ND2 ASN A 17 29.132 -0.262 3.333 1.00 0.00 N flip ATOM 0 H ASN A 17 29.629 -4.591 6.530 1.00 0.00 H new ATOM 0 HA ASN A 17 30.983 -2.255 5.549 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.575 -2.617 4.253 1.00 0.00 H new ATOM 0 HB3 ASN A 17 28.063 -1.663 5.631 1.00 0.00 H new ATOM 0 HD21 ASN A 17 28.355 -0.723 2.859 1.00 0.00 H new ATOM 0 HD22 ASN A 17 29.569 0.560 2.916 1.00 0.00 H new ATOM 258 N PRO A 18 28.821 -2.669 8.008 1.00 0.00 N ATOM 259 CA PRO A 18 28.597 -2.323 9.439 1.00 0.00 C ATOM 260 C PRO A 18 29.810 -2.665 10.284 1.00 0.00 C ATOM 261 O PRO A 18 29.850 -2.424 11.475 1.00 0.00 O ATOM 262 CB PRO A 18 27.399 -3.180 9.854 1.00 0.00 C ATOM 263 CG PRO A 18 26.719 -3.575 8.583 1.00 0.00 C ATOM 264 CD PRO A 18 27.794 -3.595 7.497 1.00 0.00 C ATOM 0 HA PRO A 18 28.422 -1.256 9.578 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.722 -4.058 10.414 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.724 -2.620 10.501 1.00 0.00 H new ATOM 0 HG2 PRO A 18 26.251 -4.555 8.683 1.00 0.00 H new ATOM 0 HG3 PRO A 18 25.928 -2.868 8.332 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.196 -4.597 7.349 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.399 -3.265 6.536 1.00 0.00 H new ATOM 272 N ILE A 19 30.775 -3.262 9.672 1.00 0.00 N ATOM 273 CA ILE A 19 31.979 -3.682 10.403 1.00 0.00 C ATOM 274 C ILE A 19 32.894 -2.480 10.616 1.00 0.00 C ATOM 275 O ILE A 19 33.066 -2.005 11.721 1.00 0.00 O ATOM 276 CB ILE A 19 32.733 -4.753 9.604 1.00 0.00 C ATOM 277 CG1 ILE A 19 32.078 -4.997 8.234 1.00 0.00 C ATOM 278 CG2 ILE A 19 32.754 -6.068 10.390 1.00 0.00 C ATOM 279 CD1 ILE A 19 30.695 -5.628 8.417 1.00 0.00 C ATOM 0 H ILE A 19 30.779 -3.481 8.676 1.00 0.00 H new ATOM 0 HA ILE A 19 31.680 -4.094 11.367 1.00 0.00 H new ATOM 0 HB ILE A 19 33.750 -4.394 9.443 1.00 0.00 H new ATOM 0 HG12 ILE A 19 31.988 -4.055 7.692 1.00 0.00 H new ATOM 0 HG13 ILE A 19 32.708 -5.652 7.632 1.00 0.00 H new ATOM 0 HG21 ILE A 19 33.291 -6.825 9.818 1.00 0.00 H new ATOM 0 HG22 ILE A 19 33.255 -5.913 11.346 1.00 0.00 H new ATOM 0 HG23 ILE A 19 31.732 -6.403 10.566 1.00 0.00 H new ATOM 0 HD11 ILE A 19 30.240 -5.797 7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 19 30.795 -6.579 8.940 1.00 0.00 H new ATOM 0 HD13 ILE A 19 30.064 -4.958 9.001 1.00 0.00 H new ATOM 291 N ILE A 20 33.540 -2.036 9.574 1.00 0.00 N ATOM 292 CA ILE A 20 34.515 -0.917 9.720 1.00 0.00 C ATOM 293 C ILE A 20 34.177 0.191 8.723 1.00 0.00 C ATOM 294 O ILE A 20 33.969 1.327 9.092 1.00 0.00 O ATOM 295 CB ILE A 20 35.940 -1.424 9.440 1.00 0.00 C ATOM 296 CG1 ILE A 20 36.115 -2.852 9.975 1.00 0.00 C ATOM 297 CG2 ILE A 20 36.957 -0.508 10.124 1.00 0.00 C ATOM 298 CD1 ILE A 20 36.440 -3.797 8.819 1.00 0.00 C ATOM 0 H ILE A 20 33.435 -2.399 8.627 1.00 0.00 H new ATOM 0 HA ILE A 20 34.459 -0.530 10.737 1.00 0.00 H new ATOM 0 HB ILE A 20 36.103 -1.422 8.362 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.915 -2.878 10.715 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.204 -3.177 10.478 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.965 -0.870 9.924 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.852 0.506 9.737 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.779 -0.506 11.199 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.564 -4.810 9.201 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.626 -3.779 8.095 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.363 -3.476 8.335 1.00 0.00 H new ATOM 310 N TYR A 21 34.207 -0.121 7.458 1.00 0.00 N ATOM 311 CA TYR A 21 33.991 0.920 6.409 1.00 0.00 C ATOM 312 C TYR A 21 32.533 1.387 6.414 1.00 0.00 C ATOM 313 O TYR A 21 31.984 1.695 5.375 1.00 0.00 O ATOM 314 CB TYR A 21 34.348 0.328 5.038 1.00 0.00 C ATOM 315 CG TYR A 21 35.426 -0.721 5.208 1.00 0.00 C ATOM 316 CD1 TYR A 21 36.758 -0.330 5.388 1.00 0.00 C ATOM 317 CD2 TYR A 21 35.093 -2.084 5.195 1.00 0.00 C ATOM 318 CE1 TYR A 21 37.756 -1.297 5.552 1.00 0.00 C ATOM 319 CE2 TYR A 21 36.093 -3.050 5.358 1.00 0.00 C ATOM 320 CZ TYR A 21 37.423 -2.656 5.538 1.00 0.00 C ATOM 321 OH TYR A 21 38.410 -3.605 5.687 1.00 0.00 O ATOM 0 H TYR A 21 34.373 -1.062 7.100 1.00 0.00 H new ATOM 0 HA TYR A 21 34.627 1.780 6.616 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.464 -0.115 4.579 1.00 0.00 H new ATOM 0 HB3 TYR A 21 34.694 1.116 4.369 1.00 0.00 H new ATOM 0 HD1 TYR A 21 37.016 0.719 5.400 1.00 0.00 H new ATOM 0 HD2 TYR A 21 34.066 -2.388 5.059 1.00 0.00 H new ATOM 0 HE1 TYR A 21 38.784 -0.994 5.689 1.00 0.00 H new ATOM 0 HE2 TYR A 21 35.838 -4.099 5.345 1.00 0.00 H new ATOM 0 HH TYR A 21 38.011 -4.500 5.655 1.00 0.00 H new ATOM 331 N ALA A 22 31.930 1.444 7.583 1.00 0.00 N ATOM 332 CA ALA A 22 30.507 1.894 7.752 1.00 0.00 C ATOM 333 C ALA A 22 29.874 2.292 6.421 1.00 0.00 C ATOM 334 O ALA A 22 28.989 1.622 5.939 1.00 0.00 O ATOM 335 CB ALA A 22 30.470 3.095 8.700 1.00 0.00 C ATOM 0 H ALA A 22 32.385 1.187 8.459 1.00 0.00 H new ATOM 0 HA ALA A 22 29.938 1.059 8.161 1.00 0.00 H new ATOM 0 HB1 ALA A 22 29.439 3.427 8.827 1.00 0.00 H new ATOM 0 HB2 ALA A 22 30.880 2.807 9.668 1.00 0.00 H new ATOM 0 HB3 ALA A 22 31.064 3.908 8.281 1.00 0.00 H new ATOM 341 N LEU A 23 30.321 3.373 5.836 1.00 0.00 N ATOM 342 CA LEU A 23 29.750 3.830 4.532 1.00 0.00 C ATOM 343 C LEU A 23 30.608 4.974 3.995 1.00 0.00 C ATOM 344 O LEU A 23 31.212 4.873 2.941 1.00 0.00 O ATOM 345 CB LEU A 23 28.313 4.330 4.740 1.00 0.00 C ATOM 346 CG LEU A 23 27.328 3.209 4.391 1.00 0.00 C ATOM 347 CD1 LEU A 23 26.200 3.171 5.425 1.00 0.00 C ATOM 348 CD2 LEU A 23 26.737 3.453 2.998 1.00 0.00 C ATOM 0 H LEU A 23 31.064 3.964 6.209 1.00 0.00 H new ATOM 0 HA LEU A 23 29.742 3.001 3.824 1.00 0.00 H new ATOM 0 HB2 LEU A 23 28.172 4.644 5.774 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.125 5.202 4.113 1.00 0.00 H new ATOM 0 HG LEU A 23 27.856 2.256 4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 23 25.502 2.373 5.173 1.00 0.00 H new ATOM 0 HD12 LEU A 23 26.619 2.988 6.414 1.00 0.00 H new ATOM 0 HD13 LEU A 23 25.674 4.126 5.425 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.037 2.653 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 23 26.214 4.409 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 23 27.539 3.470 2.260 1.00 0.00 H new ATOM 360 N ARG A 24 30.717 6.034 4.744 1.00 0.00 N ATOM 361 CA ARG A 24 31.592 7.167 4.330 1.00 0.00 C ATOM 362 C ARG A 24 33.048 6.728 4.472 1.00 0.00 C ATOM 363 O ARG A 24 33.865 7.396 5.072 1.00 0.00 O ATOM 364 CB ARG A 24 31.325 8.392 5.218 1.00 0.00 C ATOM 365 CG ARG A 24 30.842 7.945 6.601 1.00 0.00 C ATOM 366 CD ARG A 24 31.096 9.061 7.616 1.00 0.00 C ATOM 367 NE ARG A 24 32.499 8.966 8.112 1.00 0.00 N ATOM 368 CZ ARG A 24 33.060 9.986 8.711 1.00 0.00 C ATOM 369 NH1 ARG A 24 32.398 11.105 8.867 1.00 0.00 N ATOM 370 NH2 ARG A 24 34.281 9.885 9.151 1.00 0.00 N ATOM 0 H ARG A 24 30.234 6.166 5.633 1.00 0.00 H new ATOM 0 HA ARG A 24 31.382 7.440 3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 24 32.234 8.985 5.316 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.576 9.032 4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.779 7.705 6.567 1.00 0.00 H new ATOM 0 HG3 ARG A 24 31.364 7.037 6.904 1.00 0.00 H new ATOM 0 HD2 ARG A 24 30.926 10.034 7.154 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.397 8.977 8.448 1.00 0.00 H new ATOM 0 HE ARG A 24 33.025 8.101 7.984 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.442 11.184 8.521 1.00 0.00 H new ATOM 0 HH12 ARG A 24 32.839 11.897 9.334 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.797 9.014 9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 24 34.722 10.677 9.618 1.00 0.00 H new ATOM 384 N SER A 25 33.361 5.586 3.944 1.00 0.00 N ATOM 385 CA SER A 25 34.741 5.051 4.051 1.00 0.00 C ATOM 386 C SER A 25 34.868 3.863 3.103 1.00 0.00 C ATOM 387 O SER A 25 35.894 3.660 2.481 1.00 0.00 O ATOM 388 CB SER A 25 35.010 4.602 5.486 1.00 0.00 C ATOM 389 OG SER A 25 33.812 4.063 6.041 1.00 0.00 O ATOM 0 H SER A 25 32.709 4.990 3.434 1.00 0.00 H new ATOM 0 HA SER A 25 35.466 5.821 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 25 35.802 3.853 5.503 1.00 0.00 H new ATOM 0 HB3 SER A 25 35.355 5.445 6.085 1.00 0.00 H new ATOM 0 HG SER A 25 33.933 3.920 7.003 1.00 0.00 H new ATOM 395 N LYS A 26 33.804 3.110 2.939 1.00 0.00 N ATOM 396 CA LYS A 26 33.826 1.976 1.973 1.00 0.00 C ATOM 397 C LYS A 26 34.508 2.439 0.694 1.00 0.00 C ATOM 398 O LYS A 26 35.214 1.691 0.048 1.00 0.00 O ATOM 399 CB LYS A 26 32.391 1.547 1.635 1.00 0.00 C ATOM 400 CG LYS A 26 32.063 0.206 2.295 1.00 0.00 C ATOM 401 CD LYS A 26 33.003 -0.885 1.778 1.00 0.00 C ATOM 402 CE LYS A 26 32.713 -2.185 2.527 1.00 0.00 C ATOM 403 NZ LYS A 26 31.719 -2.990 1.766 1.00 0.00 N ATOM 0 H LYS A 26 32.922 3.237 3.436 1.00 0.00 H new ATOM 0 HA LYS A 26 34.362 1.135 2.414 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.688 2.308 1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.275 1.465 0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.157 0.293 3.377 1.00 0.00 H new ATOM 0 HG3 LYS A 26 31.029 -0.067 2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 26 32.861 -1.028 0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 26 34.042 -0.589 1.926 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.633 -2.754 2.657 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.331 -1.965 3.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 31.177 -3.585 2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 31.070 -2.353 1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 32.214 -3.595 1.080 1.00 0.00 H new ATOM 417 N ASP A 27 34.312 3.678 0.338 1.00 0.00 N ATOM 418 CA ASP A 27 34.966 4.212 -0.888 1.00 0.00 C ATOM 419 C ASP A 27 36.463 3.907 -0.833 1.00 0.00 C ATOM 420 O ASP A 27 37.035 3.372 -1.760 1.00 0.00 O ATOM 421 CB ASP A 27 34.760 5.725 -0.954 1.00 0.00 C ATOM 422 CG ASP A 27 35.500 6.280 -2.166 1.00 0.00 C ATOM 423 OD1 ASP A 27 34.992 6.135 -3.263 1.00 0.00 O ATOM 424 OD2 ASP A 27 36.563 6.839 -1.980 1.00 0.00 O ATOM 0 H ASP A 27 33.727 4.344 0.843 1.00 0.00 H new ATOM 0 HA ASP A 27 34.528 3.745 -1.770 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.697 5.956 -1.025 1.00 0.00 H new ATOM 0 HB3 ASP A 27 35.129 6.194 -0.042 1.00 0.00 H new ATOM 429 N LEU A 28 37.092 4.232 0.258 1.00 0.00 N ATOM 430 CA LEU A 28 38.549 3.961 0.399 1.00 0.00 C ATOM 431 C LEU A 28 38.785 2.450 0.454 1.00 0.00 C ATOM 432 O LEU A 28 39.898 1.986 0.346 1.00 0.00 O ATOM 433 CB LEU A 28 39.058 4.617 1.692 1.00 0.00 C ATOM 434 CG LEU A 28 40.550 4.318 1.894 1.00 0.00 C ATOM 435 CD1 LEU A 28 41.348 4.786 0.674 1.00 0.00 C ATOM 436 CD2 LEU A 28 41.057 5.054 3.136 1.00 0.00 C ATOM 0 H LEU A 28 36.657 4.678 1.066 1.00 0.00 H new ATOM 0 HA LEU A 28 39.087 4.374 -0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.900 5.694 1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 28 38.488 4.246 2.544 1.00 0.00 H new ATOM 0 HG LEU A 28 40.681 3.243 2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 28 42.405 4.570 0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 28 40.995 4.263 -0.214 1.00 0.00 H new ATOM 0 HD13 LEU A 28 41.213 5.859 0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 28 42.116 4.841 3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.917 6.127 3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.499 4.719 4.010 1.00 0.00 H new ATOM 448 N ARG A 29 37.759 1.682 0.672 1.00 0.00 N ATOM 449 CA ARG A 29 37.948 0.212 0.798 1.00 0.00 C ATOM 450 C ARG A 29 37.935 -0.435 -0.575 1.00 0.00 C ATOM 451 O ARG A 29 38.901 -1.046 -0.977 1.00 0.00 O ATOM 452 CB ARG A 29 36.833 -0.376 1.664 1.00 0.00 C ATOM 453 CG ARG A 29 36.674 -1.889 1.412 1.00 0.00 C ATOM 454 CD ARG A 29 37.678 -2.665 2.267 1.00 0.00 C ATOM 455 NE ARG A 29 39.070 -2.353 1.833 1.00 0.00 N ATOM 456 CZ ARG A 29 40.085 -2.721 2.577 1.00 0.00 C ATOM 457 NH1 ARG A 29 39.876 -3.354 3.701 1.00 0.00 N ATOM 458 NH2 ARG A 29 41.305 -2.449 2.204 1.00 0.00 N ATOM 0 H ARG A 29 36.797 2.007 0.769 1.00 0.00 H new ATOM 0 HA ARG A 29 38.911 0.014 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 29 37.055 -0.201 2.717 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.894 0.133 1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 29 35.658 -2.202 1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 29 36.834 -2.110 0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 29 37.550 -2.405 3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 29 37.492 -3.735 2.178 1.00 0.00 H new ATOM 0 HE ARG A 29 39.232 -1.854 0.958 1.00 0.00 H new ATOM 0 HH11 ARG A 29 38.923 -3.562 4.000 1.00 0.00 H new ATOM 0 HH12 ARG A 29 40.666 -3.640 4.280 1.00 0.00 H new ATOM 0 HH21 ARG A 29 41.472 -1.948 1.331 1.00 0.00 H new ATOM 0 HH22 ARG A 29 42.092 -2.737 2.785 1.00 0.00 H new ATOM 472 N HIS A 30 36.833 -0.378 -1.271 1.00 0.00 N ATOM 473 CA HIS A 30 36.769 -1.070 -2.586 1.00 0.00 C ATOM 474 C HIS A 30 37.591 -0.279 -3.596 1.00 0.00 C ATOM 475 O HIS A 30 38.539 -0.790 -4.154 1.00 0.00 O ATOM 476 CB HIS A 30 35.320 -1.205 -3.068 1.00 0.00 C ATOM 477 CG HIS A 30 34.689 0.149 -3.247 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.778 0.852 -4.442 1.00 0.00 N ATOM 479 CD2 HIS A 30 33.944 0.937 -2.402 1.00 0.00 C ATOM 480 CE1 HIS A 30 34.100 2.004 -4.287 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.574 2.104 -3.064 1.00 0.00 N ATOM 0 H HIS A 30 35.984 0.112 -0.989 1.00 0.00 H new ATOM 0 HA HIS A 30 37.176 -2.076 -2.481 1.00 0.00 H new ATOM 0 HB2 HIS A 30 35.295 -1.751 -4.011 1.00 0.00 H new ATOM 0 HB3 HIS A 30 34.745 -1.787 -2.348 1.00 0.00 H new ATOM 0 HD1 HIS A 30 35.268 0.550 -5.284 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.686 0.689 -1.383 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.994 2.755 -5.056 1.00 0.00 H new ATOM 490 N ALA A 31 37.290 0.984 -3.777 1.00 0.00 N ATOM 491 CA ALA A 31 38.120 1.819 -4.692 1.00 0.00 C ATOM 492 C ALA A 31 39.586 1.484 -4.445 1.00 0.00 C ATOM 493 O ALA A 31 40.330 1.207 -5.351 1.00 0.00 O ATOM 494 CB ALA A 31 37.881 3.306 -4.418 1.00 0.00 C ATOM 0 H ALA A 31 36.510 1.468 -3.332 1.00 0.00 H new ATOM 0 HA ALA A 31 37.850 1.611 -5.727 1.00 0.00 H new ATOM 0 HB1 ALA A 31 38.493 3.903 -5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 31 36.829 3.541 -4.579 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.150 3.534 -3.387 1.00 0.00 H new ATOM 500 N PHE A 32 39.971 1.375 -3.212 1.00 0.00 N ATOM 501 CA PHE A 32 41.347 0.906 -2.910 1.00 0.00 C ATOM 502 C PHE A 32 41.493 -0.547 -3.369 1.00 0.00 C ATOM 503 O PHE A 32 42.213 -0.845 -4.302 1.00 0.00 O ATOM 504 CB PHE A 32 41.555 1.001 -1.410 1.00 0.00 C ATOM 505 CG PHE A 32 42.944 0.561 -1.028 1.00 0.00 C ATOM 506 CD1 PHE A 32 44.018 1.449 -1.148 1.00 0.00 C ATOM 507 CD2 PHE A 32 43.155 -0.733 -0.552 1.00 0.00 C ATOM 508 CE1 PHE A 32 45.309 1.037 -0.795 1.00 0.00 C ATOM 509 CE2 PHE A 32 44.445 -1.148 -0.200 1.00 0.00 C ATOM 510 CZ PHE A 32 45.521 -0.262 -0.321 1.00 0.00 C ATOM 0 H PHE A 32 39.394 1.590 -2.398 1.00 0.00 H new ATOM 0 HA PHE A 32 42.088 1.515 -3.428 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.392 2.027 -1.081 1.00 0.00 H new ATOM 0 HB3 PHE A 32 40.820 0.381 -0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.852 2.452 -1.513 1.00 0.00 H new ATOM 0 HD2 PHE A 32 42.323 -1.415 -0.455 1.00 0.00 H new ATOM 0 HE1 PHE A 32 46.140 1.721 -0.889 1.00 0.00 H new ATOM 0 HE2 PHE A 32 44.609 -2.151 0.165 1.00 0.00 H new ATOM 0 HZ PHE A 32 46.516 -0.581 -0.048 1.00 0.00 H new ATOM 520 N ARG A 33 40.789 -1.447 -2.740 1.00 0.00 N ATOM 521 CA ARG A 33 40.849 -2.883 -3.141 1.00 0.00 C ATOM 522 C ARG A 33 40.199 -3.067 -4.509 1.00 0.00 C ATOM 523 O ARG A 33 39.370 -3.938 -4.703 1.00 0.00 O ATOM 524 CB ARG A 33 40.098 -3.721 -2.107 1.00 0.00 C ATOM 525 CG ARG A 33 40.672 -3.437 -0.724 1.00 0.00 C ATOM 526 CD ARG A 33 42.037 -4.129 -0.560 1.00 0.00 C ATOM 527 NE ARG A 33 42.251 -5.135 -1.647 1.00 0.00 N ATOM 528 CZ ARG A 33 41.788 -6.353 -1.526 1.00 0.00 C ATOM 529 NH1 ARG A 33 41.065 -6.676 -0.489 1.00 0.00 N ATOM 530 NH2 ARG A 33 42.030 -7.236 -2.455 1.00 0.00 N ATOM 0 H ARG A 33 40.167 -1.247 -1.956 1.00 0.00 H new ATOM 0 HA ARG A 33 41.890 -3.202 -3.194 1.00 0.00 H new ATOM 0 HB2 ARG A 33 39.035 -3.482 -2.129 1.00 0.00 H new ATOM 0 HB3 ARG A 33 40.191 -4.781 -2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 33 40.782 -2.362 -0.582 1.00 0.00 H new ATOM 0 HG3 ARG A 33 39.983 -3.791 0.043 1.00 0.00 H new ATOM 0 HD2 ARG A 33 42.833 -3.385 -0.584 1.00 0.00 H new ATOM 0 HD3 ARG A 33 42.088 -4.619 0.412 1.00 0.00 H new ATOM 0 HE ARG A 33 42.762 -4.869 -2.489 1.00 0.00 H new ATOM 0 HH11 ARG A 33 40.861 -5.979 0.227 1.00 0.00 H new ATOM 0 HH12 ARG A 33 40.704 -7.625 -0.395 1.00 0.00 H new ATOM 0 HH21 ARG A 33 42.579 -6.977 -3.274 1.00 0.00 H new ATOM 0 HH22 ARG A 33 41.670 -8.186 -2.362 1.00 0.00 H new ATOM 544 N SER A 34 40.590 -2.271 -5.454 1.00 0.00 N ATOM 545 CA SER A 34 40.037 -2.391 -6.829 1.00 0.00 C ATOM 546 C SER A 34 40.743 -1.375 -7.726 1.00 0.00 C ATOM 547 O SER A 34 40.927 -1.595 -8.906 1.00 0.00 O ATOM 548 CB SER A 34 38.538 -2.097 -6.804 1.00 0.00 C ATOM 549 OG SER A 34 37.838 -3.253 -6.357 1.00 0.00 O ATOM 0 H SER A 34 41.280 -1.530 -5.334 1.00 0.00 H new ATOM 0 HA SER A 34 40.195 -3.400 -7.210 1.00 0.00 H new ATOM 0 HB2 SER A 34 38.332 -1.255 -6.143 1.00 0.00 H new ATOM 0 HB3 SER A 34 38.195 -1.812 -7.799 1.00 0.00 H new ATOM 0 HG SER A 34 38.448 -3.829 -5.851 1.00 0.00 H new ATOM 555 N MET A 35 41.128 -0.262 -7.165 1.00 0.00 N ATOM 556 CA MET A 35 41.811 0.798 -7.954 1.00 0.00 C ATOM 557 C MET A 35 43.202 1.035 -7.377 1.00 0.00 C ATOM 558 O MET A 35 44.188 1.014 -8.085 1.00 0.00 O ATOM 559 CB MET A 35 41.010 2.101 -7.861 1.00 0.00 C ATOM 560 CG MET A 35 39.591 1.868 -8.387 1.00 0.00 C ATOM 561 SD MET A 35 39.216 3.084 -9.677 1.00 0.00 S ATOM 562 CE MET A 35 38.159 4.164 -8.681 1.00 0.00 C ATOM 0 H MET A 35 40.995 -0.040 -6.178 1.00 0.00 H new ATOM 0 HA MET A 35 41.886 0.483 -8.995 1.00 0.00 H new ATOM 0 HB2 MET A 35 40.974 2.445 -6.827 1.00 0.00 H new ATOM 0 HB3 MET A 35 41.500 2.883 -8.440 1.00 0.00 H new ATOM 0 HG2 MET A 35 39.502 0.858 -8.788 1.00 0.00 H new ATOM 0 HG3 MET A 35 38.872 1.953 -7.573 1.00 0.00 H new ATOM 0 HE1 MET A 35 37.810 4.996 -9.292 1.00 0.00 H new ATOM 0 HE2 MET A 35 37.302 3.598 -8.316 1.00 0.00 H new ATOM 0 HE3 MET A 35 38.727 4.549 -7.834 1.00 0.00 H new ATOM 572 N PHE A 36 43.285 1.331 -6.107 1.00 0.00 N ATOM 573 CA PHE A 36 44.614 1.645 -5.515 1.00 0.00 C ATOM 574 C PHE A 36 45.489 0.396 -5.545 1.00 0.00 C ATOM 575 O PHE A 36 45.174 -0.598 -4.926 1.00 0.00 O ATOM 576 CB PHE A 36 44.474 2.117 -4.070 1.00 0.00 C ATOM 577 CG PHE A 36 45.517 3.178 -3.792 1.00 0.00 C ATOM 578 CD1 PHE A 36 45.251 4.517 -4.100 1.00 0.00 C ATOM 579 CD2 PHE A 36 46.750 2.822 -3.233 1.00 0.00 C ATOM 580 CE1 PHE A 36 46.216 5.500 -3.845 1.00 0.00 C ATOM 581 CE2 PHE A 36 47.715 3.805 -2.979 1.00 0.00 C ATOM 582 CZ PHE A 36 47.448 5.143 -3.286 1.00 0.00 C ATOM 0 H PHE A 36 42.497 1.368 -5.461 1.00 0.00 H new ATOM 0 HA PHE A 36 45.069 2.443 -6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 36 43.475 2.519 -3.901 1.00 0.00 H new ATOM 0 HB3 PHE A 36 44.600 1.277 -3.386 1.00 0.00 H new ATOM 0 HD1 PHE A 36 44.301 4.793 -4.534 1.00 0.00 H new ATOM 0 HD2 PHE A 36 46.957 1.789 -2.997 1.00 0.00 H new ATOM 0 HE1 PHE A 36 46.009 6.534 -4.080 1.00 0.00 H new ATOM 0 HE2 PHE A 36 48.665 3.530 -2.546 1.00 0.00 H new ATOM 0 HZ PHE A 36 48.193 5.901 -3.092 1.00 0.00 H new ATOM 592 N PRO A 37 46.615 0.466 -6.201 1.00 0.00 N ATOM 593 CA PRO A 37 47.596 -0.645 -6.245 1.00 0.00 C ATOM 594 C PRO A 37 48.576 -0.529 -5.093 1.00 0.00 C ATOM 595 O PRO A 37 49.159 -1.500 -4.648 1.00 0.00 O ATOM 596 CB PRO A 37 48.331 -0.375 -7.543 1.00 0.00 C ATOM 597 CG PRO A 37 48.442 1.108 -7.550 1.00 0.00 C ATOM 598 CD PRO A 37 47.106 1.619 -6.989 1.00 0.00 C ATOM 0 HA PRO A 37 47.135 -1.631 -6.179 1.00 0.00 H new ATOM 0 HB2 PRO A 37 49.309 -0.855 -7.562 1.00 0.00 H new ATOM 0 HB3 PRO A 37 47.778 -0.744 -8.407 1.00 0.00 H new ATOM 0 HG2 PRO A 37 49.279 1.442 -6.937 1.00 0.00 H new ATOM 0 HG3 PRO A 37 48.615 1.484 -8.558 1.00 0.00 H new ATOM 0 HD2 PRO A 37 47.241 2.505 -6.368 1.00 0.00 H new ATOM 0 HD3 PRO A 37 46.411 1.890 -7.784 1.00 0.00 H new ATOM 606 N SER A 38 48.830 0.688 -4.676 1.00 0.00 N ATOM 607 CA SER A 38 49.848 0.919 -3.627 1.00 0.00 C ATOM 608 C SER A 38 51.173 0.316 -4.098 1.00 0.00 C ATOM 609 O SER A 38 52.000 -0.110 -3.313 1.00 0.00 O ATOM 610 CB SER A 38 49.361 0.243 -2.354 1.00 0.00 C ATOM 611 OG SER A 38 48.792 1.221 -1.486 1.00 0.00 O ATOM 0 H SER A 38 48.369 1.529 -5.024 1.00 0.00 H new ATOM 0 HA SER A 38 50.000 1.981 -3.435 1.00 0.00 H new ATOM 0 HB2 SER A 38 48.621 -0.520 -2.595 1.00 0.00 H new ATOM 0 HB3 SER A 38 50.190 -0.262 -1.857 1.00 0.00 H new ATOM 0 HG SER A 38 48.343 1.910 -2.019 1.00 0.00 H new