USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 389 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -167:sc=-0.00183 (180deg=-0.191) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -13:sc= 0.247 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -40:sc= 1.21 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 78:sc= 1.19 USER MOD Single : A 38 SER OG : rot 75:sc= 0.226 USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= -0.0655 (180deg=-0.521) USER MOD Single : A 42 HIS : no HE2:sc= 1.13 K(o=1.1,f=-3.8!) USER MOD Single : A 44 SER OG : rot 15:sc= 0.931 USER MOD Single : A 48 ASN : amide:sc= -1.94! K(o=-1.9!,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 23.964 11.774 50.175 1.00 1.00 N ATOM 2 CA MET A 1 24.321 13.187 49.849 1.00 1.00 C ATOM 3 C MET A 1 24.056 13.440 48.375 1.00 1.00 C ATOM 4 O MET A 1 23.075 14.090 48.005 1.00 1.00 O ATOM 5 CB MET A 1 25.801 13.446 50.164 1.00 1.00 C ATOM 6 CG MET A 1 26.010 13.423 51.680 1.00 1.00 C ATOM 7 SD MET A 1 27.742 13.782 52.070 1.00 1.00 S ATOM 8 CE MET A 1 27.649 13.348 53.825 1.00 1.00 C ATOM 0 H1 MET A 1 23.931 11.654 51.207 1.00 1.00 H new ATOM 0 H2 MET A 1 23.033 11.549 49.770 1.00 1.00 H new ATOM 0 H3 MET A 1 24.679 11.134 49.775 1.00 1.00 H new ATOM 0 HA MET A 1 23.713 13.861 50.453 1.00 1.00 H new ATOM 0 HB2 MET A 1 26.423 12.688 49.689 1.00 1.00 H new ATOM 0 HB3 MET A 1 26.107 14.410 49.758 1.00 1.00 H new ATOM 0 HG2 MET A 1 25.361 14.158 52.156 1.00 1.00 H new ATOM 0 HG3 MET A 1 25.733 12.447 52.079 1.00 1.00 H new ATOM 0 HE1 MET A 1 28.625 13.493 54.288 1.00 1.00 H new ATOM 0 HE2 MET A 1 26.915 13.984 54.319 1.00 1.00 H new ATOM 0 HE3 MET A 1 27.351 12.304 53.926 1.00 1.00 H new ATOM 20 N ALA A 2 24.939 12.918 47.536 1.00 1.00 N ATOM 21 CA ALA A 2 24.802 13.082 46.101 1.00 1.00 C ATOM 22 C ALA A 2 23.564 12.346 45.609 1.00 1.00 C ATOM 23 O ALA A 2 23.225 11.274 46.111 1.00 1.00 O ATOM 24 CB ALA A 2 26.044 12.533 45.405 1.00 1.00 C ATOM 0 H ALA A 2 25.755 12.379 47.826 1.00 1.00 H new ATOM 0 HA ALA A 2 24.697 14.142 45.869 1.00 1.00 H new ATOM 0 HB1 ALA A 2 25.941 12.656 44.327 1.00 1.00 H new ATOM 0 HB2 ALA A 2 26.924 13.076 45.750 1.00 1.00 H new ATOM 0 HB3 ALA A 2 26.155 11.475 45.640 1.00 1.00 H new ATOM 30 N GLU A 3 22.889 12.929 44.630 1.00 1.00 N ATOM 31 CA GLU A 3 21.686 12.321 44.080 1.00 1.00 C ATOM 32 C GLU A 3 22.023 11.015 43.359 1.00 1.00 C ATOM 33 O GLU A 3 21.248 10.061 43.404 1.00 1.00 O ATOM 34 CB GLU A 3 21.006 13.288 43.107 1.00 1.00 C ATOM 35 CG GLU A 3 20.455 14.495 43.874 1.00 1.00 C ATOM 36 CD GLU A 3 19.881 15.519 42.898 1.00 1.00 C ATOM 37 OE1 GLU A 3 19.924 15.261 41.706 1.00 1.00 O ATOM 38 OE2 GLU A 3 19.412 16.547 43.355 1.00 1.00 O ATOM 0 H GLU A 3 23.151 13.817 44.202 1.00 1.00 H new ATOM 0 HA GLU A 3 21.006 12.101 44.903 1.00 1.00 H new ATOM 0 HB2 GLU A 3 21.719 13.620 42.352 1.00 1.00 H new ATOM 0 HB3 GLU A 3 20.198 12.780 42.581 1.00 1.00 H new ATOM 0 HG2 GLU A 3 19.681 14.171 44.570 1.00 1.00 H new ATOM 0 HG3 GLU A 3 21.247 14.951 44.468 1.00 1.00 H new ATOM 45 N ALA A 4 23.177 10.977 42.692 1.00 1.00 N ATOM 46 CA ALA A 4 23.588 9.775 41.967 1.00 1.00 C ATOM 47 C ALA A 4 25.035 9.414 42.290 1.00 1.00 C ATOM 48 O ALA A 4 25.863 10.292 42.516 1.00 1.00 O ATOM 49 CB ALA A 4 23.447 10.004 40.461 1.00 1.00 C ATOM 0 H ALA A 4 23.836 11.754 42.639 1.00 1.00 H new ATOM 0 HA ALA A 4 22.944 8.952 42.277 1.00 1.00 H new ATOM 0 HB1 ALA A 4 23.755 9.106 39.926 1.00 1.00 H new ATOM 0 HB2 ALA A 4 22.408 10.230 40.223 1.00 1.00 H new ATOM 0 HB3 ALA A 4 24.078 10.840 40.159 1.00 1.00 H new ATOM 55 N HIS A 5 25.336 8.119 42.306 1.00 1.00 N ATOM 56 CA HIS A 5 26.692 7.668 42.604 1.00 1.00 C ATOM 57 C HIS A 5 27.661 8.122 41.515 1.00 1.00 C ATOM 58 O HIS A 5 28.782 8.548 41.801 1.00 1.00 O ATOM 59 CB HIS A 5 26.718 6.148 42.702 1.00 1.00 C ATOM 60 CG HIS A 5 26.056 5.721 43.979 1.00 1.00 C ATOM 61 ND1 HIS A 5 24.680 5.600 44.093 1.00 1.00 N ATOM 62 CD2 HIS A 5 26.566 5.370 45.201 1.00 1.00 C ATOM 63 CE1 HIS A 5 24.412 5.188 45.344 1.00 1.00 C ATOM 64 NE2 HIS A 5 25.527 5.033 46.063 1.00 1.00 N ATOM 0 H HIS A 5 24.668 7.371 42.119 1.00 1.00 H new ATOM 0 HA HIS A 5 27.001 8.104 43.554 1.00 1.00 H new ATOM 0 HB2 HIS A 5 26.203 5.708 41.848 1.00 1.00 H new ATOM 0 HB3 HIS A 5 27.746 5.788 42.674 1.00 1.00 H new ATOM 0 HD2 HIS A 5 27.615 5.357 45.457 1.00 1.00 H new ATOM 0 HE1 HIS A 5 23.417 5.005 45.722 1.00 1.00 H new ATOM 0 HE2 HIS A 5 25.601 4.732 47.035 1.00 1.00 H new ATOM 72 N GLN A 6 27.214 8.029 40.267 1.00 1.00 N ATOM 73 CA GLN A 6 28.028 8.440 39.127 1.00 1.00 C ATOM 74 C GLN A 6 27.431 9.687 38.485 1.00 1.00 C ATOM 75 O GLN A 6 26.304 9.660 37.994 1.00 1.00 O ATOM 76 CB GLN A 6 28.081 7.319 38.091 1.00 1.00 C ATOM 77 CG GLN A 6 28.891 6.150 38.646 1.00 1.00 C ATOM 78 CD GLN A 6 28.929 5.014 37.630 1.00 1.00 C ATOM 79 OE1 GLN A 6 27.889 4.463 37.272 1.00 1.00 O ATOM 80 NE2 GLN A 6 30.078 4.626 37.147 1.00 1.00 N ATOM 0 H GLN A 6 26.291 7.672 40.018 1.00 1.00 H new ATOM 0 HA GLN A 6 29.037 8.658 39.478 1.00 1.00 H new ATOM 0 HB2 GLN A 6 27.072 6.991 37.843 1.00 1.00 H new ATOM 0 HB3 GLN A 6 28.533 7.683 37.169 1.00 1.00 H new ATOM 0 HG2 GLN A 6 29.905 6.476 38.877 1.00 1.00 H new ATOM 0 HG3 GLN A 6 28.448 5.800 39.579 1.00 1.00 H new ATOM 0 HE21 GLN A 6 30.938 5.085 37.446 1.00 1.00 H new ATOM 0 HE22 GLN A 6 30.116 3.864 36.470 1.00 1.00 H new ATOM 89 N ALA A 7 28.191 10.780 38.502 1.00 1.00 N ATOM 90 CA ALA A 7 27.724 12.040 37.929 1.00 1.00 C ATOM 91 C ALA A 7 28.164 12.196 36.473 1.00 1.00 C ATOM 92 O ALA A 7 27.694 13.094 35.773 1.00 1.00 O ATOM 93 CB ALA A 7 28.276 13.204 38.749 1.00 1.00 C ATOM 0 H ALA A 7 29.128 10.819 38.904 1.00 1.00 H new ATOM 0 HA ALA A 7 26.634 12.038 37.955 1.00 1.00 H new ATOM 0 HB1 ALA A 7 27.929 14.146 38.324 1.00 1.00 H new ATOM 0 HB2 ALA A 7 27.928 13.121 39.779 1.00 1.00 H new ATOM 0 HB3 ALA A 7 29.366 13.177 38.731 1.00 1.00 H new ATOM 99 N VAL A 8 29.070 11.330 36.023 1.00 1.00 N ATOM 100 CA VAL A 8 29.560 11.402 34.647 1.00 1.00 C ATOM 101 C VAL A 8 28.432 11.135 33.659 1.00 1.00 C ATOM 102 O VAL A 8 28.333 11.784 32.618 1.00 1.00 O ATOM 103 CB VAL A 8 30.685 10.387 34.423 1.00 1.00 C ATOM 104 CG1 VAL A 8 30.160 8.966 34.625 1.00 1.00 C ATOM 105 CG2 VAL A 8 31.220 10.531 32.997 1.00 1.00 C ATOM 0 H VAL A 8 29.476 10.579 36.582 1.00 1.00 H new ATOM 0 HA VAL A 8 29.947 12.408 34.482 1.00 1.00 H new ATOM 0 HB VAL A 8 31.484 10.577 35.140 1.00 1.00 H new ATOM 0 HG11 VAL A 8 30.968 8.253 34.463 1.00 1.00 H new ATOM 0 HG12 VAL A 8 29.780 8.859 35.641 1.00 1.00 H new ATOM 0 HG13 VAL A 8 29.356 8.771 33.915 1.00 1.00 H new ATOM 0 HG21 VAL A 8 32.021 9.810 32.834 1.00 1.00 H new ATOM 0 HG22 VAL A 8 30.415 10.346 32.286 1.00 1.00 H new ATOM 0 HG23 VAL A 8 31.606 11.540 32.853 1.00 1.00 H new ATOM 115 N GLY A 9 27.584 10.171 33.993 1.00 1.00 N ATOM 116 CA GLY A 9 26.468 9.821 33.129 1.00 1.00 C ATOM 117 C GLY A 9 26.932 8.921 31.993 1.00 1.00 C ATOM 118 O GLY A 9 28.084 8.487 31.962 1.00 1.00 O ATOM 0 H GLY A 9 27.648 9.622 34.850 1.00 1.00 H new ATOM 0 HA2 GLY A 9 25.697 9.315 33.709 1.00 1.00 H new ATOM 0 HA3 GLY A 9 26.018 10.727 32.722 1.00 1.00 H new ATOM 122 N PHE A 10 26.026 8.640 31.067 1.00 1.00 N ATOM 123 CA PHE A 10 26.344 7.778 29.939 1.00 1.00 C ATOM 124 C PHE A 10 26.403 8.583 28.644 1.00 1.00 C ATOM 125 O PHE A 10 25.605 9.495 28.429 1.00 1.00 O ATOM 126 CB PHE A 10 25.279 6.689 29.828 1.00 1.00 C ATOM 127 CG PHE A 10 25.456 5.714 30.962 1.00 1.00 C ATOM 128 CD1 PHE A 10 26.323 4.628 30.819 1.00 1.00 C ATOM 129 CD2 PHE A 10 24.756 5.901 32.161 1.00 1.00 C ATOM 130 CE1 PHE A 10 26.493 3.727 31.873 1.00 1.00 C ATOM 131 CE2 PHE A 10 24.927 4.998 33.216 1.00 1.00 C ATOM 132 CZ PHE A 10 25.796 3.911 33.072 1.00 1.00 C ATOM 0 H PHE A 10 25.070 8.995 31.075 1.00 1.00 H new ATOM 0 HA PHE A 10 27.322 7.324 30.102 1.00 1.00 H new ATOM 0 HB2 PHE A 10 24.283 7.131 29.863 1.00 1.00 H new ATOM 0 HB3 PHE A 10 25.365 6.174 28.871 1.00 1.00 H new ATOM 0 HD1 PHE A 10 26.862 4.485 29.894 1.00 1.00 H new ATOM 0 HD2 PHE A 10 24.086 6.741 32.271 1.00 1.00 H new ATOM 0 HE1 PHE A 10 27.163 2.887 31.762 1.00 1.00 H new ATOM 0 HE2 PHE A 10 24.388 5.140 34.141 1.00 1.00 H new ATOM 0 HZ PHE A 10 25.929 3.214 33.886 1.00 1.00 H new ATOM 142 N ARG A 11 27.359 8.244 27.786 1.00 1.00 N ATOM 143 CA ARG A 11 27.514 8.946 26.519 1.00 1.00 C ATOM 144 C ARG A 11 27.932 7.972 25.422 1.00 1.00 C ATOM 145 O ARG A 11 28.512 6.923 25.707 1.00 1.00 O ATOM 146 CB ARG A 11 28.575 10.041 26.660 1.00 1.00 C ATOM 147 CG ARG A 11 27.904 11.377 26.979 1.00 1.00 C ATOM 148 CD ARG A 11 28.946 12.349 27.532 1.00 1.00 C ATOM 149 NE ARG A 11 28.313 13.604 27.905 1.00 1.00 N ATOM 150 CZ ARG A 11 29.020 14.723 27.995 1.00 1.00 C ATOM 151 NH1 ARG A 11 30.306 14.704 27.769 1.00 1.00 N ATOM 152 NH2 ARG A 11 28.435 15.840 28.318 1.00 1.00 N ATOM 0 H ARG A 11 28.032 7.494 27.943 1.00 1.00 H new ATOM 0 HA ARG A 11 26.559 9.396 26.250 1.00 1.00 H new ATOM 0 HB2 ARG A 11 29.278 9.779 27.451 1.00 1.00 H new ATOM 0 HB3 ARG A 11 29.150 10.124 25.738 1.00 1.00 H new ATOM 0 HG2 ARG A 11 27.446 11.790 26.080 1.00 1.00 H new ATOM 0 HG3 ARG A 11 27.105 11.231 27.706 1.00 1.00 H new ATOM 0 HD2 ARG A 11 29.439 11.910 28.399 1.00 1.00 H new ATOM 0 HD3 ARG A 11 29.718 12.531 26.784 1.00 1.00 H new ATOM 0 HE ARG A 11 27.312 13.624 28.100 1.00 1.00 H new ATOM 0 HH11 ARG A 11 30.768 13.828 27.523 1.00 1.00 H new ATOM 0 HH12 ARG A 11 30.849 15.565 27.838 1.00 1.00 H new ATOM 0 HH21 ARG A 11 27.432 15.856 28.502 1.00 1.00 H new ATOM 0 HH22 ARG A 11 28.980 16.700 28.387 1.00 1.00 H new ATOM 166 N PRO A 12 27.659 8.292 24.183 1.00 1.00 N ATOM 167 CA PRO A 12 28.026 7.415 23.034 1.00 1.00 C ATOM 168 C PRO A 12 29.535 7.314 22.882 1.00 1.00 C ATOM 169 O PRO A 12 30.054 6.401 22.241 1.00 1.00 O ATOM 170 CB PRO A 12 27.383 8.096 21.823 1.00 1.00 C ATOM 171 CG PRO A 12 27.187 9.520 22.222 1.00 1.00 C ATOM 172 CD PRO A 12 26.978 9.521 23.736 1.00 1.00 C ATOM 0 HA PRO A 12 27.679 6.390 23.162 1.00 1.00 H new ATOM 0 HB2 PRO A 12 28.023 8.020 20.944 1.00 1.00 H new ATOM 0 HB3 PRO A 12 26.433 7.626 21.567 1.00 1.00 H new ATOM 0 HG2 PRO A 12 28.054 10.122 21.950 1.00 1.00 H new ATOM 0 HG3 PRO A 12 26.326 9.951 21.711 1.00 1.00 H new ATOM 0 HD2 PRO A 12 27.409 10.409 24.199 1.00 1.00 H new ATOM 0 HD3 PRO A 12 25.919 9.509 23.994 1.00 1.00 H new ATOM 180 N SER A 13 30.230 8.267 23.481 1.00 1.00 N ATOM 181 CA SER A 13 31.682 8.301 23.427 1.00 1.00 C ATOM 182 C SER A 13 32.278 7.041 24.056 1.00 1.00 C ATOM 183 O SER A 13 33.275 6.510 23.569 1.00 1.00 O ATOM 184 CB SER A 13 32.192 9.545 24.150 1.00 1.00 C ATOM 185 OG SER A 13 31.615 10.697 23.547 1.00 1.00 O ATOM 0 H SER A 13 29.810 9.030 24.012 1.00 1.00 H new ATOM 0 HA SER A 13 31.994 8.338 22.383 1.00 1.00 H new ATOM 0 HB2 SER A 13 31.929 9.501 25.207 1.00 1.00 H new ATOM 0 HB3 SER A 13 33.279 9.595 24.094 1.00 1.00 H new ATOM 0 HG SER A 13 31.935 11.502 24.006 1.00 1.00 H new ATOM 191 N LEU A 14 31.668 6.569 25.143 1.00 1.00 N ATOM 192 CA LEU A 14 32.159 5.371 25.823 1.00 1.00 C ATOM 193 C LEU A 14 32.084 4.157 24.898 1.00 1.00 C ATOM 194 O LEU A 14 33.021 3.361 24.835 1.00 1.00 O ATOM 195 CB LEU A 14 31.325 5.116 27.089 1.00 1.00 C ATOM 196 CG LEU A 14 31.815 3.853 27.819 1.00 1.00 C ATOM 197 CD1 LEU A 14 33.295 3.992 28.196 1.00 1.00 C ATOM 198 CD2 LEU A 14 30.986 3.648 29.092 1.00 1.00 C ATOM 0 H LEU A 14 30.843 6.992 25.568 1.00 1.00 H new ATOM 0 HA LEU A 14 33.201 5.530 26.100 1.00 1.00 H new ATOM 0 HB2 LEU A 14 31.393 5.976 27.755 1.00 1.00 H new ATOM 0 HB3 LEU A 14 30.274 5.003 26.822 1.00 1.00 H new ATOM 0 HG LEU A 14 31.698 2.996 27.156 1.00 1.00 H new ATOM 0 HD11 LEU A 14 33.625 3.090 28.711 1.00 1.00 H new ATOM 0 HD12 LEU A 14 33.889 4.132 27.293 1.00 1.00 H new ATOM 0 HD13 LEU A 14 33.424 4.853 28.852 1.00 1.00 H new ATOM 0 HD21 LEU A 14 31.331 2.754 29.611 1.00 1.00 H new ATOM 0 HD22 LEU A 14 31.101 4.513 29.745 1.00 1.00 H new ATOM 0 HD23 LEU A 14 29.935 3.531 28.827 1.00 1.00 H new ATOM 210 N THR A 15 30.976 4.018 24.177 1.00 1.00 N ATOM 211 CA THR A 15 30.821 2.888 23.263 1.00 1.00 C ATOM 212 C THR A 15 31.482 3.186 21.924 1.00 1.00 C ATOM 213 O THR A 15 31.824 4.332 21.634 1.00 1.00 O ATOM 214 CB THR A 15 29.345 2.581 23.034 1.00 1.00 C ATOM 215 OG1 THR A 15 28.728 3.698 22.414 1.00 1.00 O ATOM 216 CG2 THR A 15 28.658 2.288 24.369 1.00 1.00 C ATOM 0 H THR A 15 30.184 4.660 24.205 1.00 1.00 H new ATOM 0 HA THR A 15 31.303 2.023 23.719 1.00 1.00 H new ATOM 0 HB THR A 15 29.253 1.706 22.391 1.00 1.00 H new ATOM 0 HG1 THR A 15 29.325 4.473 22.468 1.00 1.00 H new ATOM 0 HG21 THR A 15 27.604 2.070 24.196 1.00 1.00 H new ATOM 0 HG22 THR A 15 29.133 1.429 24.842 1.00 1.00 H new ATOM 0 HG23 THR A 15 28.746 3.156 25.022 1.00 1.00 H new ATOM 224 N SER A 16 31.665 2.149 21.113 1.00 1.00 N ATOM 225 CA SER A 16 32.298 2.334 19.814 1.00 1.00 C ATOM 226 C SER A 16 31.404 3.167 18.904 1.00 1.00 C ATOM 227 O SER A 16 30.188 2.967 18.852 1.00 1.00 O ATOM 228 CB SER A 16 32.594 0.981 19.155 1.00 1.00 C ATOM 229 OG SER A 16 33.255 1.201 17.914 1.00 1.00 O ATOM 0 H SER A 16 31.390 1.190 21.327 1.00 1.00 H new ATOM 0 HA SER A 16 33.240 2.860 19.968 1.00 1.00 H new ATOM 0 HB2 SER A 16 33.217 0.372 19.810 1.00 1.00 H new ATOM 0 HB3 SER A 16 31.667 0.430 18.995 1.00 1.00 H new ATOM 0 HG SER A 16 33.448 0.339 17.489 1.00 1.00 H new ATOM 235 N ASP A 17 32.018 4.105 18.186 1.00 1.00 N ATOM 236 CA ASP A 17 31.273 4.966 17.276 1.00 1.00 C ATOM 237 C ASP A 17 31.363 4.429 15.855 1.00 1.00 C ATOM 238 O ASP A 17 32.418 4.497 15.223 1.00 1.00 O ATOM 239 CB ASP A 17 31.819 6.398 17.315 1.00 1.00 C ATOM 240 CG ASP A 17 30.870 7.342 16.580 1.00 1.00 C ATOM 241 OD1 ASP A 17 29.953 6.850 15.942 1.00 1.00 O ATOM 242 OD2 ASP A 17 31.069 8.545 16.676 1.00 1.00 O ATOM 0 H ASP A 17 33.021 4.286 18.217 1.00 1.00 H new ATOM 0 HA ASP A 17 30.231 4.977 17.595 1.00 1.00 H new ATOM 0 HB2 ASP A 17 31.938 6.722 18.349 1.00 1.00 H new ATOM 0 HB3 ASP A 17 32.806 6.432 16.855 1.00 1.00 H new ATOM 247 N GLY A 18 30.255 3.909 15.354 1.00 1.00 N ATOM 248 CA GLY A 18 30.230 3.383 13.999 1.00 1.00 C ATOM 249 C GLY A 18 30.148 4.524 12.991 1.00 1.00 C ATOM 250 O GLY A 18 29.496 5.538 13.241 1.00 1.00 O ATOM 0 H GLY A 18 29.371 3.840 15.858 1.00 1.00 H new ATOM 0 HA2 GLY A 18 31.126 2.790 13.815 1.00 1.00 H new ATOM 0 HA3 GLY A 18 29.376 2.717 13.876 1.00 1.00 H new ATOM 254 N ALA A 19 30.807 4.358 11.853 1.00 1.00 N ATOM 255 CA ALA A 19 30.786 5.391 10.823 1.00 1.00 C ATOM 256 C ALA A 19 31.064 4.782 9.450 1.00 1.00 C ATOM 257 O ALA A 19 31.734 3.755 9.347 1.00 1.00 O ATOM 258 CB ALA A 19 31.832 6.466 11.138 1.00 1.00 C ATOM 0 H ALA A 19 31.356 3.531 11.620 1.00 1.00 H new ATOM 0 HA ALA A 19 29.796 5.847 10.809 1.00 1.00 H new ATOM 0 HB1 ALA A 19 31.810 7.233 10.364 1.00 1.00 H new ATOM 0 HB2 ALA A 19 31.609 6.919 12.104 1.00 1.00 H new ATOM 0 HB3 ALA A 19 32.822 6.012 11.170 1.00 1.00 H new ATOM 264 N GLU A 20 30.552 5.419 8.400 1.00 1.00 N ATOM 265 CA GLU A 20 30.768 4.922 7.043 1.00 1.00 C ATOM 266 C GLU A 20 32.249 5.020 6.684 1.00 1.00 C ATOM 267 O GLU A 20 32.811 4.117 6.064 1.00 1.00 O ATOM 268 CB GLU A 20 29.944 5.739 6.047 1.00 1.00 C ATOM 269 CG GLU A 20 30.118 5.161 4.637 1.00 1.00 C ATOM 270 CD GLU A 20 29.249 5.931 3.648 1.00 1.00 C ATOM 271 OE1 GLU A 20 28.729 6.966 4.027 1.00 1.00 O ATOM 272 OE2 GLU A 20 29.116 5.471 2.528 1.00 1.00 O ATOM 0 H GLU A 20 29.992 6.269 8.460 1.00 1.00 H new ATOM 0 HA GLU A 20 30.453 3.879 6.996 1.00 1.00 H new ATOM 0 HB2 GLU A 20 28.892 5.722 6.330 1.00 1.00 H new ATOM 0 HB3 GLU A 20 30.262 6.781 6.065 1.00 1.00 H new ATOM 0 HG2 GLU A 20 31.164 5.220 4.337 1.00 1.00 H new ATOM 0 HG3 GLU A 20 29.843 4.106 4.631 1.00 1.00 H new ATOM 279 N VAL A 21 32.878 6.120 7.093 1.00 1.00 N ATOM 280 CA VAL A 21 34.299 6.326 6.821 1.00 1.00 C ATOM 281 C VAL A 21 35.121 5.257 7.536 1.00 1.00 C ATOM 282 O VAL A 21 36.109 4.756 7.001 1.00 1.00 O ATOM 283 CB VAL A 21 34.735 7.716 7.303 1.00 1.00 C ATOM 284 CG1 VAL A 21 34.520 7.819 8.810 1.00 1.00 C ATOM 285 CG2 VAL A 21 36.221 7.928 6.989 1.00 1.00 C ATOM 0 H VAL A 21 32.430 6.877 7.610 1.00 1.00 H new ATOM 0 HA VAL A 21 34.465 6.254 5.746 1.00 1.00 H new ATOM 0 HB VAL A 21 34.144 8.477 6.793 1.00 1.00 H new ATOM 0 HG11 VAL A 21 34.829 8.806 9.155 1.00 1.00 H new ATOM 0 HG12 VAL A 21 33.465 7.669 9.038 1.00 1.00 H new ATOM 0 HG13 VAL A 21 35.112 7.056 9.315 1.00 1.00 H new ATOM 0 HG21 VAL A 21 36.528 8.916 7.332 1.00 1.00 H new ATOM 0 HG22 VAL A 21 36.813 7.167 7.498 1.00 1.00 H new ATOM 0 HG23 VAL A 21 36.380 7.852 5.913 1.00 1.00 H new ATOM 295 N GLU A 22 34.700 4.922 8.755 1.00 1.00 N ATOM 296 CA GLU A 22 35.393 3.917 9.558 1.00 1.00 C ATOM 297 C GLU A 22 35.294 2.534 8.912 1.00 1.00 C ATOM 298 O GLU A 22 36.270 1.785 8.880 1.00 1.00 O ATOM 299 CB GLU A 22 34.787 3.884 10.968 1.00 1.00 C ATOM 300 CG GLU A 22 35.577 2.913 11.854 1.00 1.00 C ATOM 301 CD GLU A 22 35.048 2.939 13.290 1.00 1.00 C ATOM 302 OE1 GLU A 22 33.987 3.501 13.504 1.00 1.00 O ATOM 303 OE2 GLU A 22 35.721 2.397 14.154 1.00 1.00 O ATOM 0 H GLU A 22 33.883 5.332 9.207 1.00 1.00 H new ATOM 0 HA GLU A 22 36.448 4.186 9.618 1.00 1.00 H new ATOM 0 HB2 GLU A 22 34.804 4.883 11.404 1.00 1.00 H new ATOM 0 HB3 GLU A 22 33.743 3.576 10.917 1.00 1.00 H new ATOM 0 HG2 GLU A 22 35.502 1.903 11.452 1.00 1.00 H new ATOM 0 HG3 GLU A 22 36.633 3.182 11.845 1.00 1.00 H new ATOM 310 N LEU A 23 34.124 2.198 8.386 1.00 1.00 N ATOM 311 CA LEU A 23 33.951 0.899 7.746 1.00 1.00 C ATOM 312 C LEU A 23 34.881 0.791 6.542 1.00 1.00 C ATOM 313 O LEU A 23 35.519 -0.236 6.323 1.00 1.00 O ATOM 314 CB LEU A 23 32.492 0.728 7.294 1.00 1.00 C ATOM 315 CG LEU A 23 31.583 0.562 8.523 1.00 1.00 C ATOM 316 CD1 LEU A 23 30.113 0.636 8.098 1.00 1.00 C ATOM 317 CD2 LEU A 23 31.840 -0.794 9.200 1.00 1.00 C ATOM 0 H LEU A 23 33.295 2.792 8.388 1.00 1.00 H new ATOM 0 HA LEU A 23 34.196 0.113 8.461 1.00 1.00 H new ATOM 0 HB2 LEU A 23 32.178 1.594 6.712 1.00 1.00 H new ATOM 0 HB3 LEU A 23 32.403 -0.142 6.644 1.00 1.00 H new ATOM 0 HG LEU A 23 31.805 1.364 9.226 1.00 1.00 H new ATOM 0 HD11 LEU A 23 29.475 0.518 8.974 1.00 1.00 H new ATOM 0 HD12 LEU A 23 29.917 1.602 7.634 1.00 1.00 H new ATOM 0 HD13 LEU A 23 29.900 -0.159 7.384 1.00 1.00 H new ATOM 0 HD21 LEU A 23 31.189 -0.896 10.068 1.00 1.00 H new ATOM 0 HD22 LEU A 23 31.633 -1.598 8.494 1.00 1.00 H new ATOM 0 HD23 LEU A 23 32.881 -0.850 9.518 1.00 1.00 H new ATOM 329 N SER A 24 34.948 1.873 5.777 1.00 1.00 N ATOM 330 CA SER A 24 35.805 1.923 4.593 1.00 1.00 C ATOM 331 C SER A 24 37.277 1.669 4.959 1.00 1.00 C ATOM 332 O SER A 24 38.174 1.970 4.170 1.00 1.00 O ATOM 333 CB SER A 24 35.674 3.286 3.916 1.00 1.00 C ATOM 334 OG SER A 24 36.574 4.199 4.531 1.00 1.00 O ATOM 0 H SER A 24 34.421 2.728 5.952 1.00 1.00 H new ATOM 0 HA SER A 24 35.482 1.138 3.909 1.00 1.00 H new ATOM 0 HB2 SER A 24 35.894 3.200 2.852 1.00 1.00 H new ATOM 0 HB3 SER A 24 34.651 3.652 4.001 1.00 1.00 H new ATOM 0 HG SER A 24 36.580 4.050 5.500 1.00 1.00 H new ATOM 340 N ALA A 25 37.529 1.158 6.164 1.00 1.00 N ATOM 341 CA ALA A 25 38.899 0.916 6.615 1.00 1.00 C ATOM 342 C ALA A 25 39.732 0.147 5.580 1.00 1.00 C ATOM 343 O ALA A 25 40.867 0.531 5.297 1.00 1.00 O ATOM 344 CB ALA A 25 38.886 0.143 7.937 1.00 1.00 C ATOM 0 H ALA A 25 36.809 0.905 6.841 1.00 1.00 H new ATOM 0 HA ALA A 25 39.366 1.891 6.754 1.00 1.00 H new ATOM 0 HB1 ALA A 25 39.910 -0.033 8.266 1.00 1.00 H new ATOM 0 HB2 ALA A 25 38.357 0.724 8.693 1.00 1.00 H new ATOM 0 HB3 ALA A 25 38.381 -0.813 7.795 1.00 1.00 H new ATOM 350 N PRO A 26 39.221 -0.921 5.018 1.00 1.00 N ATOM 351 CA PRO A 26 39.974 -1.720 4.004 1.00 1.00 C ATOM 352 C PRO A 26 40.473 -0.840 2.857 1.00 1.00 C ATOM 353 O PRO A 26 41.605 -0.981 2.397 1.00 1.00 O ATOM 354 CB PRO A 26 38.950 -2.746 3.518 1.00 1.00 C ATOM 355 CG PRO A 26 37.973 -2.869 4.637 1.00 1.00 C ATOM 356 CD PRO A 26 37.891 -1.486 5.271 1.00 1.00 C ATOM 0 HA PRO A 26 40.870 -2.184 4.416 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.462 -2.414 2.602 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.423 -3.703 3.299 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.998 -3.190 4.271 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.301 -3.613 5.363 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.104 -0.882 4.819 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.675 -1.544 6.338 1.00 1.00 H new ATOM 364 N VAL A 27 39.628 0.096 2.428 1.00 1.00 N ATOM 365 CA VAL A 27 40.004 1.035 1.369 1.00 1.00 C ATOM 366 C VAL A 27 41.122 1.944 1.856 1.00 1.00 C ATOM 367 O VAL A 27 42.087 2.216 1.140 1.00 1.00 O ATOM 368 CB VAL A 27 38.797 1.884 0.975 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.245 2.996 0.028 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.775 0.995 0.273 1.00 1.00 C ATOM 0 H VAL A 27 38.685 0.225 2.793 1.00 1.00 H new ATOM 0 HA VAL A 27 40.348 0.470 0.503 1.00 1.00 H new ATOM 0 HB VAL A 27 38.350 2.328 1.864 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.384 3.603 -0.254 1.00 1.00 H new ATOM 0 HG12 VAL A 27 39.983 3.624 0.527 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.687 2.556 -0.866 1.00 1.00 H new ATOM 0 HG21 VAL A 27 36.909 1.592 -0.013 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.224 0.558 -0.619 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.461 0.199 0.948 1.00 1.00 H new ATOM 380 N LEU A 28 40.959 2.411 3.080 1.00 1.00 N ATOM 381 CA LEU A 28 41.926 3.303 3.704 1.00 1.00 C ATOM 382 C LEU A 28 43.275 2.608 3.848 1.00 1.00 C ATOM 383 O LEU A 28 44.325 3.206 3.621 1.00 1.00 O ATOM 384 CB LEU A 28 41.422 3.702 5.088 1.00 1.00 C ATOM 385 CG LEU A 28 40.194 4.608 4.956 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.573 4.838 6.336 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.588 5.956 4.351 1.00 1.00 C ATOM 0 H LEU A 28 40.158 2.186 3.669 1.00 1.00 H new ATOM 0 HA LEU A 28 42.046 4.186 3.077 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.167 2.811 5.662 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.209 4.220 5.636 1.00 1.00 H new ATOM 0 HG LEU A 28 39.471 4.121 4.301 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.700 5.483 6.239 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.272 3.882 6.764 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.304 5.314 6.989 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.704 6.588 4.264 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.321 6.443 4.994 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.020 5.799 3.363 1.00 1.00 H new ATOM 399 N GLN A 29 43.241 1.345 4.251 1.00 1.00 N ATOM 400 CA GLN A 29 44.481 0.600 4.433 1.00 1.00 C ATOM 401 C GLN A 29 45.223 0.412 3.109 1.00 1.00 C ATOM 402 O GLN A 29 46.441 0.560 3.055 1.00 1.00 O ATOM 403 CB GLN A 29 44.193 -0.770 5.051 1.00 1.00 C ATOM 404 CG GLN A 29 43.724 -0.600 6.498 1.00 1.00 C ATOM 405 CD GLN A 29 43.408 -1.963 7.102 1.00 1.00 C ATOM 406 OE1 GLN A 29 42.497 -2.652 6.643 1.00 1.00 O ATOM 407 NE2 GLN A 29 44.115 -2.395 8.112 1.00 1.00 N ATOM 0 H GLN A 29 42.389 0.823 4.455 1.00 1.00 H new ATOM 0 HA GLN A 29 45.114 1.180 5.104 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.429 -1.287 4.470 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.090 -1.388 5.020 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.497 -0.103 7.084 1.00 1.00 H new ATOM 0 HG3 GLN A 29 42.840 0.036 6.531 1.00 1.00 H new ATOM 0 HE21 GLN A 29 44.869 -1.821 8.489 1.00 1.00 H new ATOM 0 HE22 GLN A 29 43.913 -3.306 8.523 1.00 1.00 H new ATOM 416 N GLU A 30 44.497 0.086 2.045 1.00 1.00 N ATOM 417 CA GLU A 30 45.117 -0.123 0.737 1.00 1.00 C ATOM 418 C GLU A 30 45.703 1.171 0.163 1.00 1.00 C ATOM 419 O GLU A 30 46.826 1.166 -0.344 1.00 1.00 O ATOM 420 CB GLU A 30 44.075 -0.692 -0.225 1.00 1.00 C ATOM 421 CG GLU A 30 43.693 -2.104 0.218 1.00 1.00 C ATOM 422 CD GLU A 30 42.580 -2.636 -0.676 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.195 -1.922 -1.591 1.00 1.00 O ATOM 424 OE2 GLU A 30 42.125 -3.743 -0.434 1.00 1.00 O ATOM 0 H GLU A 30 43.485 -0.039 2.059 1.00 1.00 H new ATOM 0 HA GLU A 30 45.942 -0.824 0.862 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.192 -0.053 -0.242 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.473 -0.712 -1.239 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.562 -2.760 0.164 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.365 -2.094 1.257 1.00 1.00 H new ATOM 431 N ILE A 31 44.971 2.283 0.238 1.00 1.00 N ATOM 432 CA ILE A 31 45.506 3.541 -0.291 1.00 1.00 C ATOM 433 C ILE A 31 46.681 4.020 0.564 1.00 1.00 C ATOM 434 O ILE A 31 47.690 4.480 0.028 1.00 1.00 O ATOM 435 CB ILE A 31 44.417 4.624 -0.355 1.00 1.00 C ATOM 436 CG1 ILE A 31 44.949 5.832 -1.130 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.023 5.069 1.053 1.00 1.00 C ATOM 438 CD1 ILE A 31 43.794 6.785 -1.438 1.00 1.00 C ATOM 0 H ILE A 31 44.038 2.342 0.645 1.00 1.00 H new ATOM 0 HA ILE A 31 45.859 3.357 -1.306 1.00 1.00 H new ATOM 0 HB ILE A 31 43.541 4.212 -0.856 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.713 6.345 -0.546 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.422 5.505 -2.056 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.251 5.836 0.990 1.00 1.00 H new ATOM 0 HG22 ILE A 31 43.640 4.214 1.611 1.00 1.00 H new ATOM 0 HG23 ILE A 31 44.896 5.474 1.564 1.00 1.00 H new ATOM 0 HD11 ILE A 31 44.170 7.646 -1.990 1.00 1.00 H new ATOM 0 HD12 ILE A 31 43.046 6.268 -2.039 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.341 7.121 -0.505 1.00 1.00 H new ATOM 450 N TYR A 32 46.562 3.906 1.884 1.00 1.00 N ATOM 451 CA TYR A 32 47.646 4.338 2.763 1.00 1.00 C ATOM 452 C TYR A 32 48.914 3.534 2.461 1.00 1.00 C ATOM 453 O TYR A 32 50.001 4.100 2.340 1.00 1.00 O ATOM 454 CB TYR A 32 47.242 4.175 4.233 1.00 1.00 C ATOM 455 CG TYR A 32 48.406 4.540 5.121 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.797 5.878 5.229 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.098 3.549 5.825 1.00 1.00 C ATOM 458 CE1 TYR A 32 49.877 6.227 6.043 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.181 3.897 6.639 1.00 1.00 C ATOM 460 CZ TYR A 32 50.571 5.237 6.747 1.00 1.00 C ATOM 461 OH TYR A 32 51.636 5.580 7.553 1.00 1.00 O ATOM 0 H TYR A 32 45.744 3.527 2.361 1.00 1.00 H new ATOM 0 HA TYR A 32 47.848 5.393 2.581 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.386 4.811 4.458 1.00 1.00 H new ATOM 0 HB3 TYR A 32 46.934 3.147 4.424 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.264 6.642 4.683 1.00 1.00 H new ATOM 0 HD2 TYR A 32 48.796 2.516 5.740 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.176 7.261 6.129 1.00 1.00 H new ATOM 0 HE2 TYR A 32 50.716 3.133 7.183 1.00 1.00 H new ATOM 0 HH TYR A 32 52.004 4.773 7.970 1.00 1.00 H new ATOM 471 N LEU A 33 48.771 2.220 2.321 1.00 1.00 N ATOM 472 CA LEU A 33 49.926 1.375 2.005 1.00 1.00 C ATOM 473 C LEU A 33 50.500 1.743 0.634 1.00 1.00 C ATOM 474 O LEU A 33 51.721 1.820 0.460 1.00 1.00 O ATOM 475 CB LEU A 33 49.544 -0.122 2.024 1.00 1.00 C ATOM 476 CG LEU A 33 49.679 -0.749 3.434 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.137 -1.162 3.682 1.00 1.00 C ATOM 478 CD2 LEU A 33 49.243 0.232 4.529 1.00 1.00 C ATOM 0 H LEU A 33 47.887 1.721 2.418 1.00 1.00 H new ATOM 0 HA LEU A 33 50.683 1.549 2.770 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.518 -0.237 1.675 1.00 1.00 H new ATOM 0 HB3 LEU A 33 50.180 -0.665 1.325 1.00 1.00 H new ATOM 0 HG LEU A 33 49.028 -1.622 3.473 1.00 1.00 H new ATOM 0 HD11 LEU A 33 51.227 -1.602 4.675 1.00 1.00 H new ATOM 0 HD12 LEU A 33 51.441 -1.893 2.932 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.780 -0.285 3.615 1.00 1.00 H new ATOM 0 HD21 LEU A 33 49.351 -0.241 5.505 1.00 1.00 H new ATOM 0 HD22 LEU A 33 49.867 1.125 4.487 1.00 1.00 H new ATOM 0 HD23 LEU A 33 48.201 0.511 4.374 1.00 1.00 H new ATOM 490 N SER A 34 49.609 1.984 -0.332 1.00 1.00 N ATOM 491 CA SER A 34 50.025 2.362 -1.682 1.00 1.00 C ATOM 492 C SER A 34 50.790 3.676 -1.657 1.00 1.00 C ATOM 493 O SER A 34 51.808 3.825 -2.334 1.00 1.00 O ATOM 494 CB SER A 34 48.791 2.509 -2.572 1.00 1.00 C ATOM 495 OG SER A 34 48.101 1.267 -2.609 1.00 1.00 O ATOM 0 H SER A 34 48.599 1.924 -0.203 1.00 1.00 H new ATOM 0 HA SER A 34 50.678 1.584 -2.078 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.138 3.292 -2.185 1.00 1.00 H new ATOM 0 HB3 SER A 34 49.085 2.807 -3.578 1.00 1.00 H new ATOM 0 HG SER A 34 47.591 1.151 -1.780 1.00 1.00 H new ATOM 501 N GLY A 35 50.291 4.630 -0.883 1.00 1.00 N ATOM 502 CA GLY A 35 50.934 5.930 -0.789 1.00 1.00 C ATOM 503 C GLY A 35 52.318 5.827 -0.160 1.00 1.00 C ATOM 504 O GLY A 35 53.237 6.529 -0.569 1.00 1.00 O ATOM 0 H GLY A 35 49.449 4.528 -0.316 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.017 6.368 -1.784 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.313 6.602 -0.196 1.00 1.00 H new ATOM 508 N LEU A 36 52.478 4.960 0.833 1.00 1.00 N ATOM 509 CA LEU A 36 53.766 4.804 1.490 1.00 1.00 C ATOM 510 C LEU A 36 54.805 4.321 0.494 1.00 1.00 C ATOM 511 O LEU A 36 55.942 4.797 0.493 1.00 1.00 O ATOM 512 CB LEU A 36 53.630 3.801 2.640 1.00 1.00 C ATOM 513 CG LEU A 36 54.966 3.612 3.359 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.471 4.962 3.883 1.00 1.00 C ATOM 515 CD2 LEU A 36 54.761 2.647 4.533 1.00 1.00 C ATOM 0 H LEU A 36 51.738 4.360 1.197 1.00 1.00 H new ATOM 0 HA LEU A 36 54.089 5.766 1.887 1.00 1.00 H new ATOM 0 HB2 LEU A 36 52.878 4.152 3.347 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.282 2.843 2.253 1.00 1.00 H new ATOM 0 HG LEU A 36 55.703 3.205 2.667 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.423 4.821 4.394 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.606 5.649 3.048 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.743 5.377 4.580 1.00 1.00 H new ATOM 0 HD21 LEU A 36 55.707 2.503 5.055 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.026 3.063 5.222 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.404 1.688 4.158 1.00 1.00 H new ATOM 527 N ARG A 37 54.418 3.388 -0.355 1.00 1.00 N ATOM 528 CA ARG A 37 55.338 2.869 -1.357 1.00 1.00 C ATOM 529 C ARG A 37 55.755 3.981 -2.320 1.00 1.00 C ATOM 530 O ARG A 37 56.931 4.120 -2.650 1.00 1.00 O ATOM 531 CB ARG A 37 54.681 1.739 -2.135 1.00 1.00 C ATOM 532 CG ARG A 37 55.687 1.145 -3.119 1.00 1.00 C ATOM 533 CD ARG A 37 55.006 0.036 -3.904 1.00 1.00 C ATOM 534 NE ARG A 37 55.983 -0.656 -4.725 1.00 1.00 N ATOM 535 CZ ARG A 37 55.606 -1.428 -5.734 1.00 1.00 C ATOM 536 NH1 ARG A 37 54.339 -1.586 -5.993 1.00 1.00 N ATOM 537 NH2 ARG A 37 56.500 -2.035 -6.463 1.00 1.00 N ATOM 0 H ARG A 37 53.485 2.976 -0.374 1.00 1.00 H new ATOM 0 HA ARG A 37 56.224 2.487 -0.850 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.328 0.968 -1.449 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.808 2.112 -2.671 1.00 1.00 H new ATOM 0 HG2 ARG A 37 56.054 1.917 -3.796 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.552 0.753 -2.584 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.529 -0.666 -3.220 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.219 0.453 -4.533 1.00 1.00 H new ATOM 0 HE ARG A 37 56.976 -0.546 -4.522 1.00 1.00 H new ATOM 0 HH11 ARG A 37 53.639 -1.116 -5.419 1.00 1.00 H new ATOM 0 HH12 ARG A 37 54.047 -2.180 -6.769 1.00 1.00 H new ATOM 0 HH21 ARG A 37 57.492 -1.916 -6.257 1.00 1.00 H new ATOM 0 HH22 ARG A 37 56.208 -2.629 -7.239 1.00 1.00 H new ATOM 551 N SER A 38 54.779 4.793 -2.734 1.00 1.00 N ATOM 552 CA SER A 38 55.026 5.934 -3.624 1.00 1.00 C ATOM 553 C SER A 38 55.789 7.034 -2.900 1.00 1.00 C ATOM 554 O SER A 38 56.602 7.750 -3.490 1.00 1.00 O ATOM 555 CB SER A 38 53.701 6.502 -4.128 1.00 1.00 C ATOM 556 OG SER A 38 52.939 5.465 -4.727 1.00 1.00 O ATOM 0 H SER A 38 53.802 4.681 -2.465 1.00 1.00 H new ATOM 0 HA SER A 38 55.623 5.579 -4.464 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.145 6.945 -3.302 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.885 7.297 -4.851 1.00 1.00 H new ATOM 0 HG SER A 38 52.562 4.891 -4.028 1.00 1.00 H new ATOM 562 N TRP A 39 55.495 7.173 -1.618 1.00 1.00 N ATOM 563 CA TRP A 39 56.127 8.190 -0.794 1.00 1.00 C ATOM 564 C TRP A 39 57.643 8.043 -0.796 1.00 1.00 C ATOM 565 O TRP A 39 58.363 9.039 -0.804 1.00 1.00 O ATOM 566 CB TRP A 39 55.611 8.099 0.636 1.00 1.00 C ATOM 567 CG TRP A 39 56.197 9.219 1.439 1.00 1.00 C ATOM 568 CD1 TRP A 39 57.111 9.074 2.425 1.00 1.00 C ATOM 569 CD2 TRP A 39 55.929 10.650 1.335 1.00 1.00 C ATOM 570 NE1 TRP A 39 57.411 10.322 2.941 1.00 1.00 N ATOM 571 CE2 TRP A 39 56.709 11.325 2.303 1.00 1.00 C ATOM 572 CE3 TRP A 39 55.090 11.420 0.507 1.00 1.00 C ATOM 573 CZ2 TRP A 39 56.660 12.711 2.447 1.00 1.00 C ATOM 574 CZ3 TRP A 39 55.041 12.820 0.649 1.00 1.00 C ATOM 575 CH2 TRP A 39 55.823 13.463 1.619 1.00 1.00 C ATOM 0 H TRP A 39 54.819 6.591 -1.123 1.00 1.00 H new ATOM 0 HA TRP A 39 55.875 9.163 -1.215 1.00 1.00 H new ATOM 0 HB2 TRP A 39 54.523 8.157 0.648 1.00 1.00 H new ATOM 0 HB3 TRP A 39 55.884 7.139 1.074 1.00 1.00 H new ATOM 0 HD1 TRP A 39 57.537 8.138 2.755 1.00 1.00 H new ATOM 0 HE1 TRP A 39 58.072 10.482 3.702 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.481 10.934 -0.241 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 57.266 13.201 3.195 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 54.397 13.402 0.007 1.00 1.00 H new ATOM 0 HH2 TRP A 39 55.778 14.537 1.726 1.00 1.00 H new ATOM 586 N LYS A 40 58.136 6.806 -0.767 1.00 1.00 N ATOM 587 CA LYS A 40 59.579 6.584 -0.741 1.00 1.00 C ATOM 588 C LYS A 40 60.250 7.243 -1.950 1.00 1.00 C ATOM 589 O LYS A 40 61.315 7.843 -1.805 1.00 1.00 O ATOM 590 CB LYS A 40 59.888 5.083 -0.726 1.00 1.00 C ATOM 591 CG LYS A 40 61.398 4.881 -0.568 1.00 1.00 C ATOM 592 CD LYS A 40 61.723 3.383 -0.490 1.00 1.00 C ATOM 593 CE LYS A 40 63.234 3.184 -0.357 1.00 1.00 C ATOM 594 NZ LYS A 40 63.704 3.802 0.911 1.00 1.00 N ATOM 0 H LYS A 40 57.570 5.958 -0.761 1.00 1.00 H new ATOM 0 HA LYS A 40 59.976 7.037 0.168 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.357 4.598 0.093 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.542 4.619 -1.650 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.923 5.332 -1.410 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.748 5.385 0.333 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.212 2.935 0.362 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.358 2.876 -1.383 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.474 2.121 -0.367 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.747 3.635 -1.206 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.624 3.395 1.176 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.805 4.829 0.780 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.013 3.615 1.665 1.00 1.00 H new ATOM 608 N ARG A 41 59.666 7.140 -3.140 1.00 1.00 N ATOM 609 CA ARG A 41 60.293 7.757 -4.314 1.00 1.00 C ATOM 610 C ARG A 41 60.353 9.281 -4.165 1.00 1.00 C ATOM 611 O ARG A 41 61.343 9.933 -4.499 1.00 1.00 O ATOM 612 CB ARG A 41 59.506 7.397 -5.577 1.00 1.00 C ATOM 613 CG ARG A 41 59.701 5.909 -5.904 1.00 1.00 C ATOM 614 CD ARG A 41 58.887 5.540 -7.144 1.00 1.00 C ATOM 615 NE ARG A 41 57.461 5.587 -6.841 1.00 1.00 N ATOM 616 CZ ARG A 41 56.568 5.310 -7.775 1.00 1.00 C ATOM 617 NH1 ARG A 41 56.972 4.933 -8.956 1.00 1.00 N ATOM 618 NH2 ARG A 41 55.292 5.398 -7.509 1.00 1.00 N ATOM 0 H ARG A 41 58.788 6.653 -3.320 1.00 1.00 H new ATOM 0 HA ARG A 41 61.311 7.375 -4.396 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.447 7.611 -5.430 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.842 8.010 -6.413 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.757 5.700 -6.076 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.389 5.297 -5.058 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.117 6.229 -7.957 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.161 4.542 -7.485 1.00 1.00 H new ATOM 0 HE ARG A 41 57.151 5.835 -5.902 1.00 1.00 H new ATOM 0 HH11 ARG A 41 57.970 4.854 -9.153 1.00 1.00 H new ATOM 0 HH12 ARG A 41 56.290 4.717 -9.683 1.00 1.00 H new ATOM 0 HH21 ARG A 41 54.983 5.681 -6.579 1.00 1.00 H new ATOM 0 HH22 ARG A 41 54.604 5.184 -8.231 1.00 1.00 H new ATOM 632 N HIS A 42 59.261 9.807 -3.616 1.00 1.00 N ATOM 633 CA HIS A 42 59.124 11.242 -3.349 1.00 1.00 C ATOM 634 C HIS A 42 59.959 11.657 -2.133 1.00 1.00 C ATOM 635 O HIS A 42 60.472 12.771 -2.066 1.00 1.00 O ATOM 636 CB HIS A 42 57.658 11.585 -3.101 1.00 1.00 C ATOM 637 CG HIS A 42 56.897 11.437 -4.387 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.434 10.211 -4.833 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.516 12.352 -5.338 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.805 10.416 -6.004 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.828 11.705 -6.358 1.00 1.00 N ATOM 0 H HIS A 42 58.447 9.256 -3.343 1.00 1.00 H new ATOM 0 HA HIS A 42 59.487 11.786 -4.221 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.241 10.927 -2.339 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.568 12.604 -2.726 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.549 9.315 -4.360 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.720 13.412 -5.299 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.339 9.635 -6.587 1.00 1.00 H new ATOM 649 N LEU A 43 60.079 10.737 -1.182 1.00 1.00 N ATOM 650 CA LEU A 43 60.839 10.948 0.056 1.00 1.00 C ATOM 651 C LEU A 43 62.341 10.730 -0.186 1.00 1.00 C ATOM 652 O LEU A 43 63.144 10.910 0.726 1.00 1.00 O ATOM 653 CB LEU A 43 60.332 9.993 1.163 1.00 1.00 C ATOM 654 CG LEU A 43 60.768 10.476 2.565 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.028 11.761 2.939 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.435 9.403 3.611 1.00 1.00 C ATOM 0 H LEU A 43 59.650 9.814 -1.244 1.00 1.00 H new ATOM 0 HA LEU A 43 60.689 11.977 0.381 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.245 9.928 1.120 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.718 8.989 0.985 1.00 1.00 H new ATOM 0 HG LEU A 43 61.842 10.663 2.544 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.346 12.089 3.929 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.256 12.538 2.209 1.00 1.00 H new ATOM 0 HD13 LEU A 43 58.954 11.574 2.946 1.00 1.00 H new ATOM 0 HD21 LEU A 43 60.744 9.748 4.598 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.361 9.217 3.612 1.00 1.00 H new ATOM 0 HD23 LEU A 43 60.963 8.481 3.367 1.00 1.00 H new ATOM 668 N SER A 44 62.727 10.281 -1.378 1.00 1.00 N ATOM 669 CA SER A 44 64.134 9.977 -1.650 1.00 1.00 C ATOM 670 C SER A 44 65.066 11.151 -1.335 1.00 1.00 C ATOM 671 O SER A 44 66.133 10.927 -0.768 1.00 1.00 O ATOM 672 CB SER A 44 64.317 9.573 -3.113 1.00 1.00 C ATOM 673 OG SER A 44 63.486 8.457 -3.404 1.00 1.00 O ATOM 0 H SER A 44 62.096 10.120 -2.163 1.00 1.00 H new ATOM 0 HA SER A 44 64.404 9.151 -0.992 1.00 1.00 H new ATOM 0 HB2 SER A 44 64.064 10.408 -3.766 1.00 1.00 H new ATOM 0 HB3 SER A 44 65.360 9.323 -3.304 1.00 1.00 H new ATOM 0 HG SER A 44 62.823 8.348 -2.691 1.00 1.00 H new ATOM 679 N ARG A 45 64.727 12.378 -1.718 1.00 1.00 N ATOM 680 CA ARG A 45 65.650 13.480 -1.450 1.00 1.00 C ATOM 681 C ARG A 45 65.895 13.635 0.053 1.00 1.00 C ATOM 682 O ARG A 45 67.037 13.687 0.504 1.00 1.00 O ATOM 683 CB ARG A 45 65.083 14.785 -2.011 1.00 1.00 C ATOM 684 CG ARG A 45 65.129 14.752 -3.542 1.00 1.00 C ATOM 685 CD ARG A 45 64.530 16.044 -4.100 1.00 1.00 C ATOM 686 NE ARG A 45 63.094 16.108 -3.844 1.00 1.00 N ATOM 687 CZ ARG A 45 62.389 17.180 -4.188 1.00 1.00 C ATOM 688 NH1 ARG A 45 62.981 18.197 -4.753 1.00 1.00 N ATOM 689 NH2 ARG A 45 61.105 17.221 -3.965 1.00 1.00 N ATOM 0 H ARG A 45 63.861 12.631 -2.194 1.00 1.00 H new ATOM 0 HA ARG A 45 66.599 13.254 -1.937 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.056 14.922 -1.671 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.658 15.633 -1.638 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.158 14.639 -3.883 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.574 13.891 -3.914 1.00 1.00 H new ATOM 0 HD2 ARG A 45 65.023 16.903 -3.645 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.715 16.101 -5.173 1.00 1.00 H new ATOM 0 HE ARG A 45 62.627 15.320 -3.396 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.985 18.169 -4.930 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.440 19.020 -5.017 1.00 1.00 H new ATOM 0 HH21 ARG A 45 60.638 16.428 -3.525 1.00 1.00 H new ATOM 0 HH22 ARG A 45 60.567 18.046 -4.231 1.00 1.00 H new ATOM 703 N PHE A 46 64.816 13.713 0.829 1.00 1.00 N ATOM 704 CA PHE A 46 64.933 13.863 2.279 1.00 1.00 C ATOM 705 C PHE A 46 65.576 12.631 2.904 1.00 1.00 C ATOM 706 O PHE A 46 66.402 12.739 3.812 1.00 1.00 O ATOM 707 CB PHE A 46 63.558 14.093 2.901 1.00 1.00 C ATOM 708 CG PHE A 46 63.029 15.453 2.501 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.416 16.605 3.207 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.143 15.563 1.424 1.00 1.00 C ATOM 711 CE1 PHE A 46 62.916 17.858 2.834 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.640 16.818 1.052 1.00 1.00 C ATOM 713 CZ PHE A 46 62.027 17.962 1.755 1.00 1.00 C ATOM 0 H PHE A 46 63.858 13.675 0.482 1.00 1.00 H new ATOM 0 HA PHE A 46 65.568 14.727 2.477 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.868 13.315 2.575 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.625 14.025 3.987 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.100 16.523 4.039 1.00 1.00 H new ATOM 0 HD2 PHE A 46 61.846 14.680 0.878 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.214 18.743 3.376 1.00 1.00 H new ATOM 0 HE2 PHE A 46 60.954 16.900 0.222 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.640 18.928 1.466 1.00 1.00 H new ATOM 723 N TRP A 47 65.184 11.461 2.409 1.00 1.00 N ATOM 724 CA TRP A 47 65.709 10.196 2.913 1.00 1.00 C ATOM 725 C TRP A 47 67.213 10.088 2.700 1.00 1.00 C ATOM 726 O TRP A 47 67.937 9.615 3.573 1.00 1.00 O ATOM 727 CB TRP A 47 65.017 9.019 2.222 1.00 1.00 C ATOM 728 CG TRP A 47 65.536 7.738 2.796 1.00 1.00 C ATOM 729 CD1 TRP A 47 65.082 7.160 3.934 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.590 6.864 2.284 1.00 1.00 C ATOM 731 NE1 TRP A 47 65.799 5.998 4.162 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.738 5.770 3.170 1.00 1.00 C ATOM 733 CE3 TRP A 47 67.425 6.917 1.152 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.684 4.764 2.941 1.00 1.00 C ATOM 735 CZ3 TRP A 47 68.376 5.909 0.917 1.00 1.00 C ATOM 736 CH2 TRP A 47 68.506 4.836 1.810 1.00 1.00 C ATOM 0 H TRP A 47 64.502 11.363 1.657 1.00 1.00 H new ATOM 0 HA TRP A 47 65.508 10.165 3.984 1.00 1.00 H new ATOM 0 HB2 TRP A 47 63.938 9.083 2.361 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.202 9.052 1.148 1.00 1.00 H new ATOM 0 HD1 TRP A 47 64.290 7.543 4.561 1.00 1.00 H new ATOM 0 HE1 TRP A 47 65.653 5.384 4.963 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.334 7.739 0.458 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.779 3.939 3.631 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 69.010 5.961 0.044 1.00 1.00 H new ATOM 0 HH2 TRP A 47 69.240 4.065 1.626 1.00 1.00 H new ATOM 747 N ASN A 48 67.678 10.525 1.532 1.00 1.00 N ATOM 748 CA ASN A 48 69.102 10.470 1.230 1.00 1.00 C ATOM 749 C ASN A 48 69.881 11.362 2.193 1.00 1.00 C ATOM 750 O ASN A 48 70.949 10.989 2.671 1.00 1.00 O ATOM 751 CB ASN A 48 69.357 10.922 -0.210 1.00 1.00 C ATOM 752 CG ASN A 48 69.033 9.806 -1.210 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.668 10.090 -2.352 1.00 1.00 O ATOM 754 ND2 ASN A 48 69.156 8.552 -0.866 1.00 1.00 N ATOM 0 H ASN A 48 67.097 10.916 0.790 1.00 1.00 H new ATOM 0 HA ASN A 48 69.439 9.440 1.345 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.749 11.799 -0.431 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.399 11.221 -0.320 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.950 7.815 -1.541 1.00 1.00 H new ATOM 0 HD22 ASN A 48 69.458 8.309 0.078 1.00 1.00 H new ATOM 761 N ASP A 49 69.334 12.544 2.482 1.00 1.00 N ATOM 762 CA ASP A 49 69.991 13.475 3.401 1.00 1.00 C ATOM 763 C ASP A 49 69.423 13.312 4.805 1.00 1.00 C ATOM 764 O ASP A 49 68.254 13.611 5.043 1.00 1.00 O ATOM 765 CB ASP A 49 69.780 14.917 2.933 1.00 1.00 C ATOM 766 CG ASP A 49 70.747 15.864 3.650 1.00 1.00 C ATOM 767 OD1 ASP A 49 71.754 15.393 4.154 1.00 1.00 O ATOM 768 OD2 ASP A 49 70.469 17.052 3.674 1.00 1.00 O ATOM 0 H ASP A 49 68.449 12.876 2.099 1.00 1.00 H new ATOM 0 HA ASP A 49 71.058 13.254 3.414 1.00 1.00 H new ATOM 0 HB2 ASP A 49 69.932 14.981 1.856 1.00 1.00 H new ATOM 0 HB3 ASP A 49 68.752 15.222 3.129 1.00 1.00 H new ATOM 773 N PHE A 50 70.249 12.828 5.722 1.00 1.00 N ATOM 774 CA PHE A 50 69.811 12.621 7.096 1.00 1.00 C ATOM 775 C PHE A 50 70.099 13.857 7.945 1.00 1.00 C ATOM 776 O PHE A 50 69.302 14.157 8.817 1.00 1.00 O ATOM 777 CB PHE A 50 70.536 11.413 7.683 1.00 1.00 C ATOM 778 CG PHE A 50 70.112 11.220 9.118 1.00 1.00 C ATOM 779 CD1 PHE A 50 68.834 10.726 9.401 1.00 1.00 C ATOM 780 CD2 PHE A 50 70.989 11.529 10.162 1.00 1.00 C ATOM 781 CE1 PHE A 50 68.432 10.541 10.727 1.00 1.00 C ATOM 782 CE2 PHE A 50 70.587 11.346 11.492 1.00 1.00 C ATOM 783 CZ PHE A 50 69.307 10.851 11.775 1.00 1.00 C ATOM 784 OXT PHE A 50 71.119 14.487 7.707 1.00 1.00 O ATOM 0 H PHE A 50 71.220 12.573 5.542 1.00 1.00 H new ATOM 0 HA PHE A 50 68.736 12.442 7.099 1.00 1.00 H new ATOM 0 HB2 PHE A 50 70.307 10.520 7.102 1.00 1.00 H new ATOM 0 HB3 PHE A 50 71.615 11.561 7.628 1.00 1.00 H new ATOM 0 HD1 PHE A 50 68.157 10.487 8.594 1.00 1.00 H new ATOM 0 HD2 PHE A 50 71.976 11.909 9.944 1.00 1.00 H new ATOM 0 HE1 PHE A 50 67.445 10.159 10.943 1.00 1.00 H new ATOM 0 HE2 PHE A 50 71.264 11.586 12.299 1.00 1.00 H new ATOM 0 HZ PHE A 50 68.996 10.709 12.799 1.00 1.00 H new TER 794 PHE A 50