USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 332 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 16 GLN :FLIP amide:sc= -7.27! C(o=-18!,f=-14!) USER MOD Set 1.2: A 17 MET CE :methyl -139:sc= -6.73! (180deg=-9.49!) USER MOD Single : A 13 SER OG : rot -104:sc= -1.78! USER MOD Single : A 15 SER OG : rot -117:sc= 0.826 USER MOD Single : A 19 SER OG : rot -42:sc= 0.138 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= 0 F(o=-1.7,f=0) USER MOD Single : A 35 THR OG1 : rot 82:sc= 1.18 USER MOD Single : A 36 LYS NZ :NH3+ 158:sc= -0.0312 (180deg=-0.182) USER MOD Single : A 37 ASN :FLIP amide:sc= -5.1! C(o=-6!,f=-5.1!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 94:sc= 0.12 USER MOD Single : A 48 GLN : amide:sc= 0.555 K(o=0.56,f=-1.3) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 29.660 -6.862 2.188 1.00 0.00 N ATOM 75 CA ASP A 7 30.219 -7.802 3.155 1.00 0.00 C ATOM 76 C ASP A 7 31.238 -7.117 4.062 1.00 0.00 C ATOM 77 O ASP A 7 31.854 -6.123 3.684 1.00 0.00 O ATOM 78 CB ASP A 7 30.872 -8.982 2.432 1.00 0.00 C ATOM 79 CG ASP A 7 29.933 -9.648 1.445 1.00 0.00 C ATOM 80 OD1 ASP A 7 28.807 -10.009 1.847 1.00 0.00 O ATOM 81 OD2 ASP A 7 30.324 -9.808 0.270 1.00 0.00 O ATOM 0 HA ASP A 7 29.402 -8.171 3.776 1.00 0.00 H new ATOM 0 HB2 ASP A 7 31.761 -8.635 1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 7 31.203 -9.716 3.166 1.00 0.00 H new ATOM 86 N PRO A 8 31.434 -7.653 5.278 1.00 0.00 N ATOM 87 CA PRO A 8 32.387 -7.102 6.257 1.00 0.00 C ATOM 88 C PRO A 8 33.772 -6.811 5.671 1.00 0.00 C ATOM 89 O PRO A 8 34.599 -6.164 6.316 1.00 0.00 O ATOM 90 CB PRO A 8 32.477 -8.207 7.310 1.00 0.00 C ATOM 91 CG PRO A 8 31.163 -8.901 7.238 1.00 0.00 C ATOM 92 CD PRO A 8 30.747 -8.851 5.793 1.00 0.00 C ATOM 0 HA PRO A 8 32.051 -6.138 6.638 1.00 0.00 H new ATOM 0 HB2 PRO A 8 33.299 -8.891 7.098 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.654 -7.795 8.303 1.00 0.00 H new ATOM 0 HG2 PRO A 8 31.246 -9.931 7.585 1.00 0.00 H new ATOM 0 HG3 PRO A 8 30.427 -8.409 7.873 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.051 -9.750 5.257 1.00 0.00 H new ATOM 0 HD3 PRO A 8 29.665 -8.769 5.689 1.00 0.00 H new ATOM 100 N ARG A 9 34.022 -7.280 4.453 1.00 0.00 N ATOM 101 CA ARG A 9 35.302 -7.057 3.798 1.00 0.00 C ATOM 102 C ARG A 9 35.350 -5.687 3.120 1.00 0.00 C ATOM 103 O ARG A 9 36.167 -4.837 3.478 1.00 0.00 O ATOM 104 CB ARG A 9 35.563 -8.159 2.770 1.00 0.00 C ATOM 105 CG ARG A 9 35.377 -9.562 3.326 1.00 0.00 C ATOM 106 CD ARG A 9 36.566 -9.986 4.172 1.00 0.00 C ATOM 107 NE ARG A 9 37.734 -10.300 3.355 1.00 0.00 N ATOM 108 CZ ARG A 9 38.772 -11.007 3.792 1.00 0.00 C ATOM 109 NH1 ARG A 9 38.785 -11.468 5.035 1.00 0.00 N ATOM 110 NH2 ARG A 9 39.797 -11.251 2.989 1.00 0.00 N ATOM 0 H ARG A 9 33.353 -7.817 3.901 1.00 0.00 H new ATOM 0 HA ARG A 9 36.080 -7.082 4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 9 34.892 -8.021 1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 9 36.580 -8.058 2.391 1.00 0.00 H new ATOM 0 HG2 ARG A 9 34.469 -9.599 3.928 1.00 0.00 H new ATOM 0 HG3 ARG A 9 35.244 -10.266 2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 9 36.816 -9.188 4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 9 36.295 -10.858 4.767 1.00 0.00 H new ATOM 0 HE ARG A 9 37.755 -9.958 2.394 1.00 0.00 H new ATOM 0 HH11 ARG A 9 37.998 -11.280 5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 9 39.582 -12.010 5.370 1.00 0.00 H new ATOM 0 HH21 ARG A 9 39.791 -10.896 2.033 1.00 0.00 H new ATOM 0 HH22 ARG A 9 40.592 -11.794 3.327 1.00 0.00 H new ATOM 124 N LEU A 10 34.470 -5.479 2.145 1.00 0.00 N ATOM 125 CA LEU A 10 34.401 -4.229 1.418 1.00 0.00 C ATOM 126 C LEU A 10 33.259 -3.366 1.940 1.00 0.00 C ATOM 127 O LEU A 10 33.173 -2.179 1.632 1.00 0.00 O ATOM 128 CB LEU A 10 34.262 -4.509 -0.078 1.00 0.00 C ATOM 129 CG LEU A 10 35.570 -4.928 -0.757 1.00 0.00 C ATOM 130 CD1 LEU A 10 35.323 -6.030 -1.774 1.00 0.00 C ATOM 131 CD2 LEU A 10 36.247 -3.735 -1.415 1.00 0.00 C ATOM 0 H LEU A 10 33.789 -6.175 1.842 1.00 0.00 H new ATOM 0 HA LEU A 10 35.324 -3.670 1.574 1.00 0.00 H new ATOM 0 HB2 LEU A 10 33.521 -5.295 -0.223 1.00 0.00 H new ATOM 0 HB3 LEU A 10 33.879 -3.615 -0.571 1.00 0.00 H new ATOM 0 HG LEU A 10 36.237 -5.316 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 10 36.266 -6.311 -2.243 1.00 0.00 H new ATOM 0 HD12 LEU A 10 34.894 -6.898 -1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 10 34.631 -5.673 -2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 10 37.173 -4.059 -1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 10 35.583 -3.309 -2.167 1.00 0.00 H new ATOM 0 HD23 LEU A 10 36.471 -2.981 -0.660 1.00 0.00 H new ATOM 143 N ILE A 11 32.410 -3.956 2.781 1.00 0.00 N ATOM 144 CA ILE A 11 31.320 -3.206 3.381 1.00 0.00 C ATOM 145 C ILE A 11 31.925 -2.188 4.324 1.00 0.00 C ATOM 146 O ILE A 11 31.381 -1.109 4.547 1.00 0.00 O ATOM 147 CB ILE A 11 30.329 -4.102 4.156 1.00 0.00 C ATOM 148 CG1 ILE A 11 29.009 -3.361 4.388 1.00 0.00 C ATOM 149 CG2 ILE A 11 30.932 -4.538 5.483 1.00 0.00 C ATOM 150 CD1 ILE A 11 28.101 -4.045 5.387 1.00 0.00 C ATOM 0 H ILE A 11 32.458 -4.937 3.056 1.00 0.00 H new ATOM 0 HA ILE A 11 30.750 -2.731 2.583 1.00 0.00 H new ATOM 0 HB ILE A 11 30.128 -4.991 3.559 1.00 0.00 H new ATOM 0 HG12 ILE A 11 29.225 -2.351 4.737 1.00 0.00 H new ATOM 0 HG13 ILE A 11 28.484 -3.265 3.438 1.00 0.00 H new ATOM 0 HG21 ILE A 11 30.221 -5.169 6.016 1.00 0.00 H new ATOM 0 HG22 ILE A 11 31.848 -5.099 5.299 1.00 0.00 H new ATOM 0 HG23 ILE A 11 31.160 -3.659 6.085 1.00 0.00 H new ATOM 0 HD11 ILE A 11 27.185 -3.466 5.502 1.00 0.00 H new ATOM 0 HD12 ILE A 11 27.855 -5.045 5.030 1.00 0.00 H new ATOM 0 HD13 ILE A 11 28.608 -4.118 6.349 1.00 0.00 H new ATOM 162 N GLU A 12 33.090 -2.545 4.847 1.00 0.00 N ATOM 163 CA GLU A 12 33.835 -1.676 5.733 1.00 0.00 C ATOM 164 C GLU A 12 34.868 -0.909 4.918 1.00 0.00 C ATOM 165 O GLU A 12 34.895 0.316 4.923 1.00 0.00 O ATOM 166 CB GLU A 12 34.519 -2.493 6.834 1.00 0.00 C ATOM 167 CG GLU A 12 35.783 -1.849 7.381 1.00 0.00 C ATOM 168 CD GLU A 12 35.943 -2.053 8.875 1.00 0.00 C ATOM 169 OE1 GLU A 12 34.943 -1.901 9.606 1.00 0.00 O ATOM 170 OE2 GLU A 12 37.071 -2.366 9.314 1.00 0.00 O ATOM 0 H GLU A 12 33.540 -3.443 4.667 1.00 0.00 H new ATOM 0 HA GLU A 12 33.154 -0.972 6.212 1.00 0.00 H new ATOM 0 HB2 GLU A 12 33.815 -2.643 7.653 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.766 -3.479 6.441 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.650 -2.264 6.867 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.765 -0.781 7.164 1.00 0.00 H new ATOM 177 N SER A 13 35.729 -1.657 4.230 1.00 0.00 N ATOM 178 CA SER A 13 36.793 -1.080 3.414 1.00 0.00 C ATOM 179 C SER A 13 36.261 -0.282 2.222 1.00 0.00 C ATOM 180 O SER A 13 36.610 0.888 2.058 1.00 0.00 O ATOM 181 CB SER A 13 37.728 -2.185 2.921 1.00 0.00 C ATOM 182 OG SER A 13 38.054 -3.074 3.974 1.00 0.00 O ATOM 0 H SER A 13 35.708 -2.677 4.223 1.00 0.00 H new ATOM 0 HA SER A 13 37.338 -0.382 4.049 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.252 -2.735 2.109 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.639 -1.744 2.516 1.00 0.00 H new ATOM 0 HG SER A 13 38.963 -2.889 4.289 1.00 0.00 H new ATOM 188 N LEU A 14 35.426 -0.899 1.382 1.00 0.00 N ATOM 189 CA LEU A 14 34.887 -0.195 0.219 1.00 0.00 C ATOM 190 C LEU A 14 33.940 0.902 0.668 1.00 0.00 C ATOM 191 O LEU A 14 34.172 2.082 0.406 1.00 0.00 O ATOM 192 CB LEU A 14 34.172 -1.160 -0.726 1.00 0.00 C ATOM 193 CG LEU A 14 33.917 -0.620 -2.133 1.00 0.00 C ATOM 194 CD1 LEU A 14 35.231 -0.301 -2.830 1.00 0.00 C ATOM 195 CD2 LEU A 14 33.105 -1.616 -2.947 1.00 0.00 C ATOM 0 H LEU A 14 35.114 -1.865 1.483 1.00 0.00 H new ATOM 0 HA LEU A 14 35.719 0.253 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 14 34.764 -2.072 -0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.216 -1.438 -0.282 1.00 0.00 H new ATOM 0 HG LEU A 14 33.343 0.303 -2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 14 35.029 0.082 -3.830 1.00 0.00 H new ATOM 0 HD12 LEU A 14 35.774 0.450 -2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 14 35.833 -1.207 -2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 14 32.933 -1.215 -3.946 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.652 -2.556 -3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.148 -1.792 -2.457 1.00 0.00 H new ATOM 207 N SER A 15 32.869 0.508 1.346 1.00 0.00 N ATOM 208 CA SER A 15 31.868 1.464 1.842 1.00 0.00 C ATOM 209 C SER A 15 32.497 2.675 2.557 1.00 0.00 C ATOM 210 O SER A 15 31.811 3.658 2.832 1.00 0.00 O ATOM 211 CB SER A 15 30.886 0.766 2.777 1.00 0.00 C ATOM 212 OG SER A 15 31.108 1.145 4.124 1.00 0.00 O ATOM 0 H SER A 15 32.665 -0.466 1.569 1.00 0.00 H new ATOM 0 HA SER A 15 31.341 1.845 0.967 1.00 0.00 H new ATOM 0 HB2 SER A 15 29.865 1.016 2.489 1.00 0.00 H new ATOM 0 HB3 SER A 15 30.990 -0.315 2.678 1.00 0.00 H new ATOM 0 HG SER A 15 31.372 0.359 4.646 1.00 0.00 H new ATOM 218 N GLN A 16 33.804 2.623 2.814 1.00 0.00 N ATOM 219 CA GLN A 16 34.497 3.741 3.442 1.00 0.00 C ATOM 220 C GLN A 16 35.055 4.657 2.360 1.00 0.00 C ATOM 221 O GLN A 16 35.046 5.879 2.491 1.00 0.00 O ATOM 222 CB GLN A 16 35.624 3.255 4.360 1.00 0.00 C ATOM 223 CG GLN A 16 36.994 3.233 3.702 1.00 0.00 C ATOM 224 CD GLN A 16 37.677 4.586 3.743 1.00 0.00 C ATOM 225 OE1 GLN A 16 38.026 5.112 2.575 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 37.889 5.153 4.815 1.00 0.00 N flip ATOM 0 H GLN A 16 34.398 1.823 2.598 1.00 0.00 H new ATOM 0 HA GLN A 16 33.785 4.290 4.058 1.00 0.00 H new ATOM 0 HB2 GLN A 16 35.665 3.898 5.239 1.00 0.00 H new ATOM 0 HB3 GLN A 16 35.385 2.251 4.711 1.00 0.00 H new ATOM 0 HG2 GLN A 16 37.623 2.496 4.203 1.00 0.00 H new ATOM 0 HG3 GLN A 16 36.891 2.912 2.665 1.00 0.00 H new ATOM 0 HE21 GLN A 16 37.604 4.713 5.690 1.00 0.00 H new ATOM 0 HE22 GLN A 16 38.349 6.063 4.828 1.00 0.00 H new ATOM 235 N MET A 17 35.546 4.041 1.289 1.00 0.00 N ATOM 236 CA MET A 17 36.119 4.778 0.170 1.00 0.00 C ATOM 237 C MET A 17 35.062 5.088 -0.885 1.00 0.00 C ATOM 238 O MET A 17 35.282 5.918 -1.766 1.00 0.00 O ATOM 239 CB MET A 17 37.252 3.967 -0.462 1.00 0.00 C ATOM 240 CG MET A 17 38.553 4.741 -0.606 1.00 0.00 C ATOM 241 SD MET A 17 39.992 3.663 -0.735 1.00 0.00 S ATOM 242 CE MET A 17 39.822 2.682 0.755 1.00 0.00 C ATOM 0 H MET A 17 35.558 3.028 1.173 1.00 0.00 H new ATOM 0 HA MET A 17 36.511 5.721 0.552 1.00 0.00 H new ATOM 0 HB2 MET A 17 37.433 3.079 0.144 1.00 0.00 H new ATOM 0 HB3 MET A 17 36.934 3.622 -1.446 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.498 5.375 -1.491 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.675 5.402 0.252 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.801 2.545 1.214 1.00 0.00 H new ATOM 0 HE2 MET A 17 39.162 3.195 1.455 1.00 0.00 H new ATOM 0 HE3 MET A 17 39.399 1.709 0.504 1.00 0.00 H new ATOM 252 N LEU A 18 33.923 4.406 -0.803 1.00 0.00 N ATOM 253 CA LEU A 18 32.849 4.608 -1.769 1.00 0.00 C ATOM 254 C LEU A 18 32.136 5.946 -1.573 1.00 0.00 C ATOM 255 O LEU A 18 32.203 6.827 -2.430 1.00 0.00 O ATOM 256 CB LEU A 18 31.834 3.470 -1.669 1.00 0.00 C ATOM 257 CG LEU A 18 30.991 3.245 -2.926 1.00 0.00 C ATOM 258 CD1 LEU A 18 31.884 2.923 -4.114 1.00 0.00 C ATOM 259 CD2 LEU A 18 29.978 2.132 -2.696 1.00 0.00 C ATOM 0 H LEU A 18 33.721 3.713 -0.082 1.00 0.00 H new ATOM 0 HA LEU A 18 33.305 4.617 -2.759 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.366 2.548 -1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.165 3.672 -0.832 1.00 0.00 H new ATOM 0 HG LEU A 18 30.446 4.163 -3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.269 2.766 -5.000 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.568 3.753 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.456 2.019 -3.905 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.387 1.985 -3.600 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.502 1.208 -2.451 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.319 2.405 -1.872 1.00 0.00 H new ATOM 271 N SER A 19 31.432 6.080 -0.454 1.00 0.00 N ATOM 272 CA SER A 19 30.677 7.296 -0.157 1.00 0.00 C ATOM 273 C SER A 19 31.571 8.404 0.386 1.00 0.00 C ATOM 274 O SER A 19 31.102 9.507 0.668 1.00 0.00 O ATOM 275 CB SER A 19 29.565 6.992 0.848 1.00 0.00 C ATOM 276 OG SER A 19 28.569 8.001 0.829 1.00 0.00 O ATOM 0 H SER A 19 31.367 5.360 0.266 1.00 0.00 H new ATOM 0 HA SER A 19 30.242 7.647 -1.093 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.114 6.027 0.615 1.00 0.00 H new ATOM 0 HB3 SER A 19 29.988 6.913 1.850 1.00 0.00 H new ATOM 0 HG SER A 19 28.996 8.881 0.771 1.00 0.00 H new ATOM 282 N MET A 20 32.857 8.116 0.520 1.00 0.00 N ATOM 283 CA MET A 20 33.802 9.104 1.019 1.00 0.00 C ATOM 284 C MET A 20 34.439 9.863 -0.138 1.00 0.00 C ATOM 285 O MET A 20 35.143 10.852 0.064 1.00 0.00 O ATOM 286 CB MET A 20 34.880 8.433 1.872 1.00 0.00 C ATOM 287 CG MET A 20 35.829 9.415 2.537 1.00 0.00 C ATOM 288 SD MET A 20 36.080 9.063 4.288 1.00 0.00 S ATOM 289 CE MET A 20 34.957 10.240 5.039 1.00 0.00 C ATOM 0 H MET A 20 33.269 7.211 0.292 1.00 0.00 H new ATOM 0 HA MET A 20 33.259 9.814 1.643 1.00 0.00 H new ATOM 0 HB2 MET A 20 34.399 7.828 2.641 1.00 0.00 H new ATOM 0 HB3 MET A 20 35.456 7.752 1.245 1.00 0.00 H new ATOM 0 HG2 MET A 20 36.790 9.389 2.024 1.00 0.00 H new ATOM 0 HG3 MET A 20 35.436 10.426 2.426 1.00 0.00 H new ATOM 0 HE1 MET A 20 35.000 10.143 6.124 1.00 0.00 H new ATOM 0 HE2 MET A 20 35.246 11.252 4.753 1.00 0.00 H new ATOM 0 HE3 MET A 20 33.941 10.042 4.697 1.00 0.00 H new ATOM 299 N GLY A 21 34.183 9.390 -1.356 1.00 0.00 N ATOM 300 CA GLY A 21 34.734 10.032 -2.531 1.00 0.00 C ATOM 301 C GLY A 21 36.185 9.669 -2.762 1.00 0.00 C ATOM 302 O GLY A 21 36.983 10.512 -3.168 1.00 0.00 O ATOM 0 H GLY A 21 33.603 8.573 -1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 21 34.148 9.748 -3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.645 11.113 -2.426 1.00 0.00 H new ATOM 306 N PHE A 22 36.534 8.410 -2.505 1.00 0.00 N ATOM 307 CA PHE A 22 37.896 7.952 -2.692 1.00 0.00 C ATOM 308 C PHE A 22 37.899 6.686 -3.523 1.00 0.00 C ATOM 309 O PHE A 22 37.102 5.780 -3.284 1.00 0.00 O ATOM 310 CB PHE A 22 38.565 7.684 -1.344 1.00 0.00 C ATOM 311 CG PHE A 22 38.775 8.916 -0.514 1.00 0.00 C ATOM 312 CD1 PHE A 22 37.710 9.731 -0.170 1.00 0.00 C ATOM 313 CD2 PHE A 22 40.044 9.258 -0.078 1.00 0.00 C ATOM 314 CE1 PHE A 22 37.907 10.866 0.595 1.00 0.00 C ATOM 315 CE2 PHE A 22 40.247 10.390 0.686 1.00 0.00 C ATOM 316 CZ PHE A 22 39.178 11.195 1.024 1.00 0.00 C ATOM 0 H PHE A 22 35.889 7.695 -2.168 1.00 0.00 H new ATOM 0 HA PHE A 22 38.456 8.731 -3.210 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.955 6.978 -0.781 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.529 7.205 -1.517 1.00 0.00 H new ATOM 0 HD1 PHE A 22 36.714 9.478 -0.503 1.00 0.00 H new ATOM 0 HD2 PHE A 22 40.885 8.632 -0.339 1.00 0.00 H new ATOM 0 HE1 PHE A 22 37.068 11.494 0.857 1.00 0.00 H new ATOM 0 HE2 PHE A 22 41.242 10.646 1.019 1.00 0.00 H new ATOM 0 HZ PHE A 22 39.335 12.080 1.623 1.00 0.00 H new ATOM 326 N SER A 23 38.784 6.620 -4.502 1.00 0.00 N ATOM 327 CA SER A 23 38.852 5.451 -5.351 1.00 0.00 C ATOM 328 C SER A 23 40.297 4.998 -5.541 1.00 0.00 C ATOM 329 O SER A 23 41.228 5.714 -5.180 1.00 0.00 O ATOM 330 CB SER A 23 38.211 5.743 -6.708 1.00 0.00 C ATOM 331 OG SER A 23 36.851 6.110 -6.563 1.00 0.00 O ATOM 0 H SER A 23 39.456 7.354 -4.725 1.00 0.00 H new ATOM 0 HA SER A 23 38.301 4.646 -4.864 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.756 6.545 -7.206 1.00 0.00 H new ATOM 0 HB3 SER A 23 38.287 4.863 -7.346 1.00 0.00 H new ATOM 0 HG SER A 23 36.466 6.293 -7.445 1.00 0.00 H new ATOM 337 N ASP A 24 40.481 3.814 -6.120 1.00 0.00 N ATOM 338 CA ASP A 24 41.821 3.286 -6.361 1.00 0.00 C ATOM 339 C ASP A 24 42.606 4.242 -7.249 1.00 0.00 C ATOM 340 O ASP A 24 42.197 4.533 -8.372 1.00 0.00 O ATOM 341 CB ASP A 24 41.739 1.908 -7.019 1.00 0.00 C ATOM 342 CG ASP A 24 40.838 1.907 -8.238 1.00 0.00 C ATOM 343 OD1 ASP A 24 40.431 3.004 -8.676 1.00 0.00 O ATOM 344 OD2 ASP A 24 40.540 0.810 -8.755 1.00 0.00 O ATOM 0 H ASP A 24 39.724 3.205 -6.429 1.00 0.00 H new ATOM 0 HA ASP A 24 42.335 3.186 -5.405 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.739 1.586 -7.309 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.368 1.183 -6.295 1.00 0.00 H new ATOM 349 N GLU A 25 43.719 4.752 -6.731 1.00 0.00 N ATOM 350 CA GLU A 25 44.531 5.706 -7.483 1.00 0.00 C ATOM 351 C GLU A 25 45.560 5.021 -8.380 1.00 0.00 C ATOM 352 O GLU A 25 46.629 5.575 -8.635 1.00 0.00 O ATOM 353 CB GLU A 25 45.236 6.673 -6.535 1.00 0.00 C ATOM 354 CG GLU A 25 45.680 7.962 -7.208 1.00 0.00 C ATOM 355 CD GLU A 25 45.379 9.192 -6.374 1.00 0.00 C ATOM 356 OE1 GLU A 25 44.222 9.661 -6.405 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.300 9.686 -5.690 1.00 0.00 O ATOM 0 H GLU A 25 44.078 4.525 -5.804 1.00 0.00 H new ATOM 0 HA GLU A 25 43.848 6.257 -8.129 1.00 0.00 H new ATOM 0 HB2 GLU A 25 44.566 6.915 -5.710 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.106 6.178 -6.104 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.751 7.914 -7.404 1.00 0.00 H new ATOM 0 HG3 GLU A 25 45.183 8.053 -8.174 1.00 0.00 H new ATOM 364 N GLY A 26 45.237 3.829 -8.873 1.00 0.00 N ATOM 365 CA GLY A 26 46.169 3.133 -9.750 1.00 0.00 C ATOM 366 C GLY A 26 45.965 1.625 -9.833 1.00 0.00 C ATOM 367 O GLY A 26 46.838 0.915 -10.332 1.00 0.00 O ATOM 0 H GLY A 26 44.363 3.337 -8.687 1.00 0.00 H new ATOM 0 HA2 GLY A 26 46.085 3.552 -10.753 1.00 0.00 H new ATOM 0 HA3 GLY A 26 47.185 3.330 -9.407 1.00 0.00 H new ATOM 371 N GLY A 27 44.834 1.119 -9.350 1.00 0.00 N ATOM 372 CA GLY A 27 44.597 -0.312 -9.403 1.00 0.00 C ATOM 373 C GLY A 27 45.349 -1.040 -8.315 1.00 0.00 C ATOM 374 O GLY A 27 45.677 -2.220 -8.446 1.00 0.00 O ATOM 0 H GLY A 27 44.085 1.667 -8.927 1.00 0.00 H new ATOM 0 HA2 GLY A 27 43.530 -0.509 -9.303 1.00 0.00 H new ATOM 0 HA3 GLY A 27 44.902 -0.696 -10.376 1.00 0.00 H new ATOM 378 N TRP A 28 45.613 -0.323 -7.234 1.00 0.00 N ATOM 379 CA TRP A 28 46.323 -0.875 -6.096 1.00 0.00 C ATOM 380 C TRP A 28 45.336 -1.348 -5.037 1.00 0.00 C ATOM 381 O TRP A 28 45.608 -2.295 -4.309 1.00 0.00 O ATOM 382 CB TRP A 28 47.269 0.170 -5.508 1.00 0.00 C ATOM 383 CG TRP A 28 46.577 1.448 -5.152 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.673 2.642 -5.800 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.676 1.653 -4.063 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.886 3.578 -5.175 1.00 0.00 N ATOM 387 CE2 TRP A 28 45.263 2.992 -4.105 1.00 0.00 C ATOM 388 CE3 TRP A 28 45.180 0.831 -3.057 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.375 3.526 -3.174 1.00 0.00 C ATOM 390 CZ3 TRP A 28 44.300 1.356 -2.134 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.906 2.693 -2.196 1.00 0.00 C ATOM 0 H TRP A 28 45.341 0.654 -7.123 1.00 0.00 H new ATOM 0 HA TRP A 28 46.910 -1.730 -6.431 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.746 -0.239 -4.617 1.00 0.00 H new ATOM 0 HB3 TRP A 28 48.062 0.380 -6.226 1.00 0.00 H new ATOM 0 HD1 TRP A 28 47.278 2.826 -6.675 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.782 4.552 -5.461 1.00 0.00 H new ATOM 0 HE3 TRP A 28 45.480 -0.205 -2.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 44.068 4.560 -3.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.910 0.722 -1.351 1.00 0.00 H new ATOM 0 HH2 TRP A 28 43.218 3.077 -1.458 1.00 0.00 H new ATOM 402 N LEU A 29 44.185 -0.682 -4.962 1.00 0.00 N ATOM 403 CA LEU A 29 43.159 -1.044 -3.990 1.00 0.00 C ATOM 404 C LEU A 29 43.105 -2.555 -3.830 1.00 0.00 C ATOM 405 O LEU A 29 43.493 -3.094 -2.793 1.00 0.00 O ATOM 406 CB LEU A 29 41.798 -0.491 -4.422 1.00 0.00 C ATOM 407 CG LEU A 29 40.608 -0.977 -3.594 1.00 0.00 C ATOM 408 CD1 LEU A 29 40.368 -0.049 -2.412 1.00 0.00 C ATOM 409 CD2 LEU A 29 39.362 -1.074 -4.460 1.00 0.00 C ATOM 0 H LEU A 29 43.942 0.107 -5.560 1.00 0.00 H new ATOM 0 HA LEU A 29 43.412 -0.604 -3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.834 0.597 -4.374 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.629 -0.759 -5.465 1.00 0.00 H new ATOM 0 HG LEU A 29 40.837 -1.971 -3.209 1.00 0.00 H new ATOM 0 HD11 LEU A 29 39.518 -0.409 -1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 29 41.255 -0.029 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 29 40.159 0.957 -2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 29 38.525 -1.421 -3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 29 39.129 -0.093 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 29 39.538 -1.778 -5.274 1.00 0.00 H new ATOM 421 N THR A 30 42.636 -3.237 -4.863 1.00 0.00 N ATOM 422 CA THR A 30 42.552 -4.689 -4.833 1.00 0.00 C ATOM 423 C THR A 30 43.810 -5.291 -4.209 1.00 0.00 C ATOM 424 O THR A 30 43.758 -6.350 -3.585 1.00 0.00 O ATOM 425 CB THR A 30 42.355 -5.242 -6.245 1.00 0.00 C ATOM 426 OG1 THR A 30 42.706 -6.612 -6.296 1.00 0.00 O ATOM 427 CG2 THR A 30 43.178 -4.525 -7.295 1.00 0.00 C ATOM 0 H THR A 30 42.309 -2.811 -5.730 1.00 0.00 H new ATOM 0 HA THR A 30 41.693 -4.966 -4.222 1.00 0.00 H new ATOM 0 HB THR A 30 41.299 -5.089 -6.468 1.00 0.00 H new ATOM 0 HG1 THR A 30 42.573 -6.950 -7.206 1.00 0.00 H new ATOM 0 HG21 THR A 30 42.988 -4.970 -8.272 1.00 0.00 H new ATOM 0 HG22 THR A 30 42.902 -3.471 -7.316 1.00 0.00 H new ATOM 0 HG23 THR A 30 44.237 -4.618 -7.053 1.00 0.00 H new ATOM 435 N ARG A 31 44.943 -4.615 -4.392 1.00 0.00 N ATOM 436 CA ARG A 31 46.220 -5.087 -3.858 1.00 0.00 C ATOM 437 C ARG A 31 46.474 -4.554 -2.443 1.00 0.00 C ATOM 438 O ARG A 31 46.667 -5.328 -1.505 1.00 0.00 O ATOM 439 CB ARG A 31 47.361 -4.684 -4.813 1.00 0.00 C ATOM 440 CG ARG A 31 48.319 -3.630 -4.268 1.00 0.00 C ATOM 441 CD ARG A 31 49.494 -3.415 -5.209 1.00 0.00 C ATOM 442 NE ARG A 31 50.747 -3.201 -4.490 1.00 0.00 N ATOM 443 CZ ARG A 31 50.961 -2.176 -3.671 1.00 0.00 C ATOM 444 NH1 ARG A 31 50.000 -1.291 -3.445 1.00 0.00 N ATOM 445 NH2 ARG A 31 52.137 -2.038 -3.073 1.00 0.00 N ATOM 0 H ARG A 31 45.003 -3.737 -4.907 1.00 0.00 H new ATOM 0 HA ARG A 31 46.182 -6.174 -3.786 1.00 0.00 H new ATOM 0 HB2 ARG A 31 47.933 -5.576 -5.067 1.00 0.00 H new ATOM 0 HB3 ARG A 31 46.924 -4.311 -5.739 1.00 0.00 H new ATOM 0 HG2 ARG A 31 47.787 -2.690 -4.126 1.00 0.00 H new ATOM 0 HG3 ARG A 31 48.686 -3.939 -3.289 1.00 0.00 H new ATOM 0 HD2 ARG A 31 49.596 -4.281 -5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 31 49.293 -2.555 -5.848 1.00 0.00 H new ATOM 0 HE ARG A 31 51.500 -3.876 -4.624 1.00 0.00 H new ATOM 0 HH11 ARG A 31 49.093 -1.395 -3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 31 50.168 -0.506 -2.816 1.00 0.00 H new ATOM 0 HH21 ARG A 31 52.878 -2.719 -3.241 1.00 0.00 H new ATOM 0 HH22 ARG A 31 52.300 -1.251 -2.445 1.00 0.00 H new ATOM 459 N LEU A 32 46.471 -3.233 -2.300 1.00 0.00 N ATOM 460 CA LEU A 32 46.697 -2.590 -1.009 1.00 0.00 C ATOM 461 C LEU A 32 45.833 -3.235 0.073 1.00 0.00 C ATOM 462 O LEU A 32 46.345 -3.782 1.049 1.00 0.00 O ATOM 463 CB LEU A 32 46.387 -1.097 -1.134 1.00 0.00 C ATOM 464 CG LEU A 32 46.788 -0.214 0.046 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.939 -0.525 1.264 1.00 0.00 C ATOM 466 CD2 LEU A 32 48.266 -0.374 0.352 1.00 0.00 C ATOM 0 H LEU A 32 46.313 -2.581 -3.069 1.00 0.00 H new ATOM 0 HA LEU A 32 47.740 -2.718 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.885 -0.719 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 32 45.315 -0.984 -1.295 1.00 0.00 H new ATOM 0 HG LEU A 32 46.611 0.827 -0.226 1.00 0.00 H new ATOM 0 HD11 LEU A 32 46.242 0.116 2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.889 -0.345 1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 32 46.075 -1.569 1.545 1.00 0.00 H new ATOM 0 HD21 LEU A 32 48.534 0.262 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 32 48.475 -1.414 0.601 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.852 -0.085 -0.521 1.00 0.00 H new ATOM 478 N LEU A 33 44.519 -3.167 -0.113 1.00 0.00 N ATOM 479 CA LEU A 33 43.569 -3.740 0.835 1.00 0.00 C ATOM 480 C LEU A 33 43.835 -5.227 1.069 1.00 0.00 C ATOM 481 O LEU A 33 44.214 -5.641 2.165 1.00 0.00 O ATOM 482 CB LEU A 33 42.144 -3.554 0.311 1.00 0.00 C ATOM 483 CG LEU A 33 41.369 -2.394 0.935 1.00 0.00 C ATOM 484 CD1 LEU A 33 42.183 -1.112 0.865 1.00 0.00 C ATOM 485 CD2 LEU A 33 40.028 -2.214 0.238 1.00 0.00 C ATOM 0 H LEU A 33 44.085 -2.717 -0.919 1.00 0.00 H new ATOM 0 HA LEU A 33 43.690 -3.221 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 33 42.187 -3.403 -0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.588 -4.476 0.482 1.00 0.00 H new ATOM 0 HG LEU A 33 41.183 -2.627 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.616 -0.296 1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 33 43.119 -1.245 1.408 1.00 0.00 H new ATOM 0 HD13 LEU A 33 42.398 -0.874 -0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.489 -1.384 0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.193 -2.002 -0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.441 -3.127 0.338 1.00 0.00 H new ATOM 497 N GLN A 34 43.618 -6.021 0.028 1.00 0.00 N ATOM 498 CA GLN A 34 43.811 -7.470 0.085 1.00 0.00 C ATOM 499 C GLN A 34 44.957 -7.874 1.011 1.00 0.00 C ATOM 500 O GLN A 34 44.915 -8.936 1.631 1.00 0.00 O ATOM 501 CB GLN A 34 44.077 -8.000 -1.319 1.00 0.00 C ATOM 502 CG GLN A 34 42.815 -8.369 -2.084 1.00 0.00 C ATOM 503 CD GLN A 34 42.371 -9.797 -1.830 1.00 0.00 C ATOM 504 OE1 GLN A 34 42.621 -10.290 -0.623 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 41.809 -10.449 -2.709 1.00 0.00 N flip ATOM 0 H GLN A 34 43.303 -5.682 -0.881 1.00 0.00 H new ATOM 0 HA GLN A 34 42.899 -7.905 0.492 1.00 0.00 H new ATOM 0 HB2 GLN A 34 44.626 -7.247 -1.884 1.00 0.00 H new ATOM 0 HB3 GLN A 34 44.719 -8.878 -1.250 1.00 0.00 H new ATOM 0 HG2 GLN A 34 42.012 -7.688 -1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 34 42.989 -8.232 -3.151 1.00 0.00 H new ATOM 0 HE21 GLN A 34 41.637 -10.030 -3.623 1.00 0.00 H new ATOM 0 HE22 GLN A 34 41.515 -11.408 -2.524 1.00 0.00 H new ATOM 514 N THR A 35 45.978 -7.029 1.107 1.00 0.00 N ATOM 515 CA THR A 35 47.121 -7.321 1.969 1.00 0.00 C ATOM 516 C THR A 35 46.760 -7.045 3.421 1.00 0.00 C ATOM 517 O THR A 35 46.728 -7.953 4.253 1.00 0.00 O ATOM 518 CB THR A 35 48.332 -6.481 1.558 1.00 0.00 C ATOM 519 OG1 THR A 35 48.425 -6.393 0.147 1.00 0.00 O ATOM 520 CG2 THR A 35 49.643 -7.034 2.071 1.00 0.00 C ATOM 0 H THR A 35 46.039 -6.144 0.604 1.00 0.00 H new ATOM 0 HA THR A 35 47.379 -8.374 1.861 1.00 0.00 H new ATOM 0 HB THR A 35 48.170 -5.500 2.005 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.819 -5.695 -0.178 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.461 -6.392 1.745 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.622 -7.069 3.160 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.792 -8.040 1.678 1.00 0.00 H new ATOM 528 N LYS A 36 46.481 -5.785 3.708 1.00 0.00 N ATOM 529 CA LYS A 36 46.107 -5.349 5.050 1.00 0.00 C ATOM 530 C LYS A 36 44.680 -5.783 5.408 1.00 0.00 C ATOM 531 O LYS A 36 43.934 -5.022 6.023 1.00 0.00 O ATOM 532 CB LYS A 36 46.235 -3.828 5.161 1.00 0.00 C ATOM 533 CG LYS A 36 47.618 -3.308 4.806 1.00 0.00 C ATOM 534 CD LYS A 36 47.694 -1.796 4.940 1.00 0.00 C ATOM 535 CE LYS A 36 48.700 -1.379 6.000 1.00 0.00 C ATOM 536 NZ LYS A 36 50.089 -1.779 5.641 1.00 0.00 N ATOM 0 H LYS A 36 46.506 -5.032 3.020 1.00 0.00 H new ATOM 0 HA LYS A 36 46.787 -5.824 5.757 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.501 -3.361 4.505 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.992 -3.524 6.179 1.00 0.00 H new ATOM 0 HG2 LYS A 36 48.360 -3.770 5.457 1.00 0.00 H new ATOM 0 HG3 LYS A 36 47.866 -3.597 3.785 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.972 -1.359 3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.710 -1.403 5.196 1.00 0.00 H new ATOM 0 HE2 LYS A 36 48.658 -0.298 6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 36 48.428 -1.830 6.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.767 -1.183 6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 50.240 -2.776 5.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 50.232 -1.657 4.618 1.00 0.00 H new ATOM 550 N ASN A 37 44.299 -7.000 5.017 1.00 0.00 N ATOM 551 CA ASN A 37 42.961 -7.507 5.298 1.00 0.00 C ATOM 552 C ASN A 37 41.918 -6.462 4.934 1.00 0.00 C ATOM 553 O ASN A 37 40.993 -6.197 5.702 1.00 0.00 O ATOM 554 CB ASN A 37 42.826 -7.889 6.775 1.00 0.00 C ATOM 555 CG ASN A 37 42.939 -6.691 7.697 1.00 0.00 C ATOM 556 OD1 ASN A 37 44.160 -6.384 8.121 1.00 0.00 O flip ATOM 557 ND2 ASN A 37 41.942 -6.048 8.026 1.00 0.00 N flip ATOM 0 H ASN A 37 44.898 -7.649 4.507 1.00 0.00 H new ATOM 0 HA ASN A 37 42.798 -8.399 4.693 1.00 0.00 H new ATOM 0 HB2 ASN A 37 41.864 -8.377 6.934 1.00 0.00 H new ATOM 0 HB3 ASN A 37 43.598 -8.615 7.031 1.00 0.00 H new ATOM 0 HD21 ASN A 37 41.023 -6.319 7.677 1.00 0.00 H new ATOM 0 HD22 ASN A 37 42.035 -5.245 8.648 1.00 0.00 H new ATOM 564 N TYR A 38 42.084 -5.859 3.763 1.00 0.00 N ATOM 565 CA TYR A 38 41.169 -4.828 3.307 1.00 0.00 C ATOM 566 C TYR A 38 41.188 -3.660 4.281 1.00 0.00 C ATOM 567 O TYR A 38 40.175 -3.345 4.907 1.00 0.00 O ATOM 568 CB TYR A 38 39.749 -5.387 3.184 1.00 0.00 C ATOM 569 CG TYR A 38 39.587 -6.412 2.085 1.00 0.00 C ATOM 570 CD1 TYR A 38 40.474 -7.474 1.959 1.00 0.00 C ATOM 571 CD2 TYR A 38 38.546 -6.316 1.169 1.00 0.00 C ATOM 572 CE1 TYR A 38 40.329 -8.409 0.953 1.00 0.00 C ATOM 573 CE2 TYR A 38 38.392 -7.249 0.161 1.00 0.00 C ATOM 574 CZ TYR A 38 39.287 -8.293 0.057 1.00 0.00 C ATOM 575 OH TYR A 38 39.142 -9.223 -0.945 1.00 0.00 O ATOM 0 H TYR A 38 42.844 -6.068 3.115 1.00 0.00 H new ATOM 0 HA TYR A 38 41.489 -4.482 2.324 1.00 0.00 H new ATOM 0 HB2 TYR A 38 39.464 -5.839 4.134 1.00 0.00 H new ATOM 0 HB3 TYR A 38 39.059 -4.563 3.003 1.00 0.00 H new ATOM 0 HD1 TYR A 38 41.290 -7.570 2.659 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.845 -5.498 1.246 1.00 0.00 H new ATOM 0 HE1 TYR A 38 41.029 -9.227 0.868 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.576 -7.161 -0.541 1.00 0.00 H new ATOM 0 HH TYR A 38 38.359 -8.998 -1.489 1.00 0.00 H new ATOM 585 N ASP A 39 42.352 -3.030 4.421 1.00 0.00 N ATOM 586 CA ASP A 39 42.500 -1.911 5.337 1.00 0.00 C ATOM 587 C ASP A 39 42.647 -0.600 4.583 1.00 0.00 C ATOM 588 O ASP A 39 43.651 -0.369 3.908 1.00 0.00 O ATOM 589 CB ASP A 39 43.711 -2.132 6.246 1.00 0.00 C ATOM 590 CG ASP A 39 43.832 -1.074 7.324 1.00 0.00 C ATOM 591 OD1 ASP A 39 43.247 0.014 7.156 1.00 0.00 O ATOM 592 OD2 ASP A 39 44.511 -1.336 8.339 1.00 0.00 O ATOM 0 H ASP A 39 43.201 -3.277 3.912 1.00 0.00 H new ATOM 0 HA ASP A 39 41.599 -1.852 5.947 1.00 0.00 H new ATOM 0 HB2 ASP A 39 43.636 -3.114 6.713 1.00 0.00 H new ATOM 0 HB3 ASP A 39 44.618 -2.135 5.642 1.00 0.00 H new ATOM 597 N ILE A 40 41.649 0.264 4.718 1.00 0.00 N ATOM 598 CA ILE A 40 41.672 1.558 4.070 1.00 0.00 C ATOM 599 C ILE A 40 42.520 2.501 4.889 1.00 0.00 C ATOM 600 O ILE A 40 43.008 3.517 4.395 1.00 0.00 O ATOM 601 CB ILE A 40 40.258 2.149 3.924 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.680 2.503 5.303 1.00 0.00 C ATOM 603 CG2 ILE A 40 39.356 1.172 3.181 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.955 1.361 5.986 1.00 0.00 C ATOM 0 H ILE A 40 40.813 0.086 5.274 1.00 0.00 H new ATOM 0 HA ILE A 40 42.088 1.430 3.071 1.00 0.00 H new ATOM 0 HB ILE A 40 40.316 3.068 3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.491 2.841 5.948 1.00 0.00 H new ATOM 0 HG13 ILE A 40 38.991 3.340 5.191 1.00 0.00 H new ATOM 0 HG21 ILE A 40 38.358 1.600 3.083 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.767 0.979 2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 40 39.297 0.237 3.737 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.579 1.695 6.953 1.00 0.00 H new ATOM 0 HD12 ILE A 40 38.121 1.036 5.364 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.644 0.529 6.133 1.00 0.00 H new ATOM 616 N GLY A 41 42.693 2.144 6.156 1.00 0.00 N ATOM 617 CA GLY A 41 43.484 2.953 7.036 1.00 0.00 C ATOM 618 C GLY A 41 44.721 3.456 6.342 1.00 0.00 C ATOM 619 O GLY A 41 45.048 4.641 6.390 1.00 0.00 O ATOM 0 H GLY A 41 42.295 1.306 6.581 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.892 3.798 7.389 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.766 2.372 7.914 1.00 0.00 H new ATOM 623 N ALA A 42 45.396 2.534 5.679 1.00 0.00 N ATOM 624 CA ALA A 42 46.605 2.853 4.937 1.00 0.00 C ATOM 625 C ALA A 42 46.259 3.244 3.517 1.00 0.00 C ATOM 626 O ALA A 42 46.881 4.131 2.931 1.00 0.00 O ATOM 627 CB ALA A 42 47.565 1.672 4.956 1.00 0.00 C ATOM 0 H ALA A 42 45.126 1.551 5.639 1.00 0.00 H new ATOM 0 HA ALA A 42 47.098 3.699 5.415 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.465 1.926 4.396 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.832 1.437 5.986 1.00 0.00 H new ATOM 0 HB3 ALA A 42 47.086 0.806 4.499 1.00 0.00 H new ATOM 633 N ALA A 43 45.241 2.597 2.981 1.00 0.00 N ATOM 634 CA ALA A 43 44.785 2.899 1.637 1.00 0.00 C ATOM 635 C ALA A 43 44.468 4.382 1.548 1.00 0.00 C ATOM 636 O ALA A 43 44.698 5.024 0.524 1.00 0.00 O ATOM 637 CB ALA A 43 43.562 2.064 1.285 1.00 0.00 C ATOM 0 H ALA A 43 44.716 1.861 3.454 1.00 0.00 H new ATOM 0 HA ALA A 43 45.570 2.652 0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 43 43.236 2.305 0.273 1.00 0.00 H new ATOM 0 HB2 ALA A 43 43.816 1.005 1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 43 42.758 2.283 1.988 1.00 0.00 H new ATOM 643 N LEU A 44 43.970 4.919 2.657 1.00 0.00 N ATOM 644 CA LEU A 44 43.641 6.332 2.746 1.00 0.00 C ATOM 645 C LEU A 44 44.832 7.168 2.307 1.00 0.00 C ATOM 646 O LEU A 44 44.788 7.846 1.281 1.00 0.00 O ATOM 647 CB LEU A 44 43.238 6.695 4.175 1.00 0.00 C ATOM 648 CG LEU A 44 41.733 6.643 4.459 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.106 5.413 3.817 1.00 0.00 C ATOM 650 CD2 LEU A 44 41.478 6.652 5.958 1.00 0.00 C ATOM 0 H LEU A 44 43.786 4.391 3.510 1.00 0.00 H new ATOM 0 HA LEU A 44 42.799 6.540 2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.745 6.018 4.862 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.599 7.700 4.394 1.00 0.00 H new ATOM 0 HG LEU A 44 41.269 7.528 4.023 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.037 5.396 4.031 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.260 5.447 2.738 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.572 4.514 4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.405 6.615 6.145 1.00 0.00 H new ATOM 0 HD22 LEU A 44 41.956 5.785 6.414 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.890 7.563 6.392 1.00 0.00 H new ATOM 662 N ASP A 45 45.897 7.114 3.097 1.00 0.00 N ATOM 663 CA ASP A 45 47.105 7.866 2.793 1.00 0.00 C ATOM 664 C ASP A 45 47.433 7.812 1.299 1.00 0.00 C ATOM 665 O ASP A 45 48.093 8.705 0.769 1.00 0.00 O ATOM 666 CB ASP A 45 48.283 7.324 3.604 1.00 0.00 C ATOM 667 CG ASP A 45 49.619 7.793 3.066 1.00 0.00 C ATOM 668 OD1 ASP A 45 49.940 7.464 1.904 1.00 0.00 O ATOM 669 OD2 ASP A 45 50.345 8.491 3.804 1.00 0.00 O ATOM 0 H ASP A 45 45.948 6.558 3.951 1.00 0.00 H new ATOM 0 HA ASP A 45 46.928 8.907 3.065 1.00 0.00 H new ATOM 0 HB2 ASP A 45 48.182 7.640 4.642 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.254 6.234 3.598 1.00 0.00 H new ATOM 674 N THR A 46 46.991 6.747 0.629 1.00 0.00 N ATOM 675 CA THR A 46 47.267 6.571 -0.797 1.00 0.00 C ATOM 676 C THR A 46 46.121 7.049 -1.696 1.00 0.00 C ATOM 677 O THR A 46 46.364 7.694 -2.717 1.00 0.00 O ATOM 678 CB THR A 46 47.568 5.101 -1.087 1.00 0.00 C ATOM 679 OG1 THR A 46 46.378 4.401 -1.399 1.00 0.00 O ATOM 680 CG2 THR A 46 48.232 4.384 0.067 1.00 0.00 C ATOM 0 H THR A 46 46.443 5.996 1.049 1.00 0.00 H new ATOM 0 HA THR A 46 48.133 7.191 -1.029 1.00 0.00 H new ATOM 0 HB THR A 46 48.258 5.109 -1.931 1.00 0.00 H new ATOM 0 HG1 THR A 46 46.255 4.382 -2.371 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.417 3.345 -0.208 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.178 4.871 0.302 1.00 0.00 H new ATOM 0 HG23 THR A 46 47.580 4.418 0.940 1.00 0.00 H new ATOM 688 N ILE A 47 44.882 6.701 -1.349 1.00 0.00 N ATOM 689 CA ILE A 47 43.733 7.078 -2.185 1.00 0.00 C ATOM 690 C ILE A 47 43.590 8.590 -2.305 1.00 0.00 C ATOM 691 O ILE A 47 43.277 9.098 -3.381 1.00 0.00 O ATOM 692 CB ILE A 47 42.385 6.504 -1.680 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.472 6.056 -0.222 1.00 0.00 C ATOM 694 CG2 ILE A 47 41.934 5.347 -2.563 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.162 6.174 0.525 1.00 0.00 C ATOM 0 H ILE A 47 44.646 6.169 -0.512 1.00 0.00 H new ATOM 0 HA ILE A 47 43.951 6.641 -3.160 1.00 0.00 H new ATOM 0 HB ILE A 47 41.646 7.303 -1.737 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.808 5.020 -0.188 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.227 6.653 0.289 1.00 0.00 H new ATOM 0 HG21 ILE A 47 40.986 4.956 -2.194 1.00 0.00 H new ATOM 0 HG22 ILE A 47 41.808 5.699 -3.587 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.685 4.558 -2.540 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.298 5.839 1.553 1.00 0.00 H new ATOM 0 HD12 ILE A 47 40.834 7.214 0.523 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.409 5.555 0.038 1.00 0.00 H new ATOM 707 N GLN A 48 43.819 9.313 -1.216 1.00 0.00 N ATOM 708 CA GLN A 48 43.703 10.767 -1.254 1.00 0.00 C ATOM 709 C GLN A 48 44.078 11.399 0.081 1.00 0.00 C ATOM 710 O GLN A 48 43.489 12.403 0.482 1.00 0.00 O ATOM 711 CB GLN A 48 42.279 11.174 -1.634 1.00 0.00 C ATOM 712 CG GLN A 48 42.109 11.501 -3.109 1.00 0.00 C ATOM 713 CD GLN A 48 40.879 10.850 -3.709 1.00 0.00 C ATOM 714 OE1 GLN A 48 39.822 11.471 -3.815 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.010 9.589 -4.103 1.00 0.00 N ATOM 0 H GLN A 48 44.082 8.926 -0.310 1.00 0.00 H new ATOM 0 HA GLN A 48 44.401 11.131 -2.008 1.00 0.00 H new ATOM 0 HB2 GLN A 48 41.597 10.366 -1.369 1.00 0.00 H new ATOM 0 HB3 GLN A 48 41.989 12.043 -1.043 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.041 12.582 -3.233 1.00 0.00 H new ATOM 0 HG3 GLN A 48 42.993 11.172 -3.655 1.00 0.00 H new ATOM 0 HE21 GLN A 48 41.905 9.112 -3.997 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.215 9.097 -4.512 1.00 0.00 H new ATOM 724 N TYR A 49 45.058 10.822 0.765 1.00 0.00 N ATOM 725 CA TYR A 49 45.501 11.350 2.048 1.00 0.00 C ATOM 726 C TYR A 49 47.022 11.295 2.149 1.00 0.00 C ATOM 727 O TYR A 49 47.582 11.221 3.242 1.00 0.00 O ATOM 728 CB TYR A 49 44.871 10.557 3.196 1.00 0.00 C ATOM 729 CG TYR A 49 43.462 10.991 3.534 1.00 0.00 C ATOM 730 CD1 TYR A 49 43.227 12.153 4.260 1.00 0.00 C ATOM 731 CD2 TYR A 49 42.366 10.238 3.129 1.00 0.00 C ATOM 732 CE1 TYR A 49 41.941 12.550 4.573 1.00 0.00 C ATOM 733 CE2 TYR A 49 41.077 10.629 3.437 1.00 0.00 C ATOM 734 CZ TYR A 49 40.869 11.785 4.160 1.00 0.00 C ATOM 735 OH TYR A 49 39.587 12.178 4.471 1.00 0.00 O ATOM 0 H TYR A 49 45.560 9.990 0.453 1.00 0.00 H new ATOM 0 HA TYR A 49 45.182 12.390 2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.863 9.499 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 49 45.496 10.660 4.083 1.00 0.00 H new ATOM 0 HD1 TYR A 49 44.063 12.755 4.585 1.00 0.00 H new ATOM 0 HD2 TYR A 49 42.525 9.332 2.564 1.00 0.00 H new ATOM 0 HE1 TYR A 49 41.775 13.455 5.138 1.00 0.00 H new ATOM 0 HE2 TYR A 49 40.237 10.033 3.113 1.00 0.00 H new ATOM 0 HH TYR A 49 38.949 11.530 4.106 1.00 0.00 H new