USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=11 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 Single : A 13 SER OG : rot -171:sc= 0.0487 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -9.22! C(o=-9.2!,f=-4.9!) USER MOD Single : A 17 MET CE :methyl -109:sc= -0.656 (180deg=-5.63!) USER MOD Single : A 19 SER OG : rot 24:sc= 0.899 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= -0.436 USER MOD Single : A 34 GLN : amide:sc= -2.73! K(o=-2.7!,f=-1.8) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 170:sc= -0.242 (180deg=-0.443) USER MOD Single : A 37 ASN : amide:sc= -3.02! C(o=-3!,f=-2.4!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 83:sc= 0.984 USER MOD Single : A 48 GLN : amide:sc= -10! C(o=-10!,f=-8!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 30.535 -7.481 1.431 1.00 0.00 N ATOM 75 CA ASP A 7 30.962 -7.970 2.733 1.00 0.00 C ATOM 76 C ASP A 7 31.683 -6.871 3.490 1.00 0.00 C ATOM 77 O ASP A 7 32.245 -5.959 2.882 1.00 0.00 O ATOM 78 CB ASP A 7 31.878 -9.181 2.576 1.00 0.00 C ATOM 79 CG ASP A 7 33.136 -8.858 1.796 1.00 0.00 C ATOM 80 OD1 ASP A 7 33.353 -7.668 1.486 1.00 0.00 O ATOM 81 OD2 ASP A 7 33.905 -9.795 1.493 1.00 0.00 O ATOM 0 HA ASP A 7 30.079 -8.272 3.296 1.00 0.00 H new ATOM 0 HB2 ASP A 7 32.152 -9.556 3.562 1.00 0.00 H new ATOM 0 HB3 ASP A 7 31.336 -9.980 2.070 1.00 0.00 H new ATOM 86 N PRO A 8 31.684 -6.940 4.827 1.00 0.00 N ATOM 87 CA PRO A 8 32.343 -5.952 5.662 1.00 0.00 C ATOM 88 C PRO A 8 33.558 -5.350 4.964 1.00 0.00 C ATOM 89 O PRO A 8 33.699 -4.136 4.869 1.00 0.00 O ATOM 90 CB PRO A 8 32.744 -6.782 6.876 1.00 0.00 C ATOM 91 CG PRO A 8 31.646 -7.791 7.015 1.00 0.00 C ATOM 92 CD PRO A 8 31.056 -7.997 5.635 1.00 0.00 C ATOM 0 HA PRO A 8 31.717 -5.094 5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 8 33.710 -7.264 6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.831 -6.164 7.769 1.00 0.00 H new ATOM 0 HG2 PRO A 8 32.033 -8.729 7.413 1.00 0.00 H new ATOM 0 HG3 PRO A 8 30.885 -7.439 7.711 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.285 -8.989 5.245 1.00 0.00 H new ATOM 0 HD3 PRO A 8 29.970 -7.902 5.645 1.00 0.00 H new ATOM 100 N ARG A 9 34.436 -6.209 4.473 1.00 0.00 N ATOM 101 CA ARG A 9 35.632 -5.760 3.778 1.00 0.00 C ATOM 102 C ARG A 9 35.302 -4.726 2.697 1.00 0.00 C ATOM 103 O ARG A 9 35.959 -3.692 2.591 1.00 0.00 O ATOM 104 CB ARG A 9 36.334 -6.955 3.137 1.00 0.00 C ATOM 105 CG ARG A 9 36.879 -7.958 4.143 1.00 0.00 C ATOM 106 CD ARG A 9 37.149 -9.306 3.494 1.00 0.00 C ATOM 107 NE ARG A 9 38.522 -9.758 3.712 1.00 0.00 N ATOM 108 CZ ARG A 9 39.028 -10.023 4.912 1.00 0.00 C ATOM 109 NH1 ARG A 9 38.286 -9.862 5.998 1.00 0.00 N ATOM 110 NH2 ARG A 9 40.280 -10.446 5.028 1.00 0.00 N ATOM 0 H ARG A 9 34.343 -7.222 4.543 1.00 0.00 H new ATOM 0 HA ARG A 9 36.286 -5.289 4.511 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.634 -7.463 2.474 1.00 0.00 H new ATOM 0 HB3 ARG A 9 37.155 -6.593 2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 9 37.800 -7.573 4.581 1.00 0.00 H new ATOM 0 HG3 ARG A 9 36.166 -8.082 4.958 1.00 0.00 H new ATOM 0 HD2 ARG A 9 36.457 -10.046 3.895 1.00 0.00 H new ATOM 0 HD3 ARG A 9 36.957 -9.237 2.423 1.00 0.00 H new ATOM 0 HE ARG A 9 39.125 -9.877 2.898 1.00 0.00 H new ATOM 0 HH11 ARG A 9 37.324 -9.534 5.914 1.00 0.00 H new ATOM 0 HH12 ARG A 9 38.677 -10.066 6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 9 40.856 -10.568 4.195 1.00 0.00 H new ATOM 0 HH22 ARG A 9 40.666 -10.649 5.950 1.00 0.00 H new ATOM 124 N LEU A 10 34.306 -5.035 1.872 1.00 0.00 N ATOM 125 CA LEU A 10 33.922 -4.152 0.775 1.00 0.00 C ATOM 126 C LEU A 10 32.730 -3.262 1.121 1.00 0.00 C ATOM 127 O LEU A 10 32.530 -2.222 0.497 1.00 0.00 O ATOM 128 CB LEU A 10 33.638 -4.977 -0.482 1.00 0.00 C ATOM 129 CG LEU A 10 34.642 -6.106 -0.762 1.00 0.00 C ATOM 130 CD1 LEU A 10 34.714 -6.408 -2.249 1.00 0.00 C ATOM 131 CD2 LEU A 10 36.031 -5.760 -0.234 1.00 0.00 C ATOM 0 H LEU A 10 33.751 -5.888 1.942 1.00 0.00 H new ATOM 0 HA LEU A 10 34.761 -3.482 0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.642 -5.411 -0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 10 33.620 -4.307 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 10 34.288 -6.994 -0.238 1.00 0.00 H new ATOM 0 HD11 LEU A 10 35.431 -7.210 -2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.731 -6.716 -2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 10 35.032 -5.515 -2.787 1.00 0.00 H new ATOM 0 HD21 LEU A 10 36.716 -6.580 -0.449 1.00 0.00 H new ATOM 0 HD22 LEU A 10 36.389 -4.852 -0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.982 -5.601 0.843 1.00 0.00 H new ATOM 143 N ILE A 11 31.943 -3.647 2.113 1.00 0.00 N ATOM 144 CA ILE A 11 30.802 -2.827 2.502 1.00 0.00 C ATOM 145 C ILE A 11 31.152 -1.955 3.699 1.00 0.00 C ATOM 146 O ILE A 11 30.597 -0.874 3.889 1.00 0.00 O ATOM 147 CB ILE A 11 29.559 -3.674 2.831 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.368 -2.765 3.140 1.00 0.00 C ATOM 149 CG2 ILE A 11 29.845 -4.603 4.003 1.00 0.00 C ATOM 150 CD1 ILE A 11 27.036 -3.483 3.122 1.00 0.00 C ATOM 0 H ILE A 11 32.067 -4.502 2.655 1.00 0.00 H new ATOM 0 HA ILE A 11 30.562 -2.197 1.645 1.00 0.00 H new ATOM 0 HB ILE A 11 29.311 -4.285 1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.513 -2.311 4.120 1.00 0.00 H new ATOM 0 HG13 ILE A 11 28.343 -1.953 2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 11 28.957 -5.195 4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 11 30.670 -5.268 3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 11 30.113 -4.012 4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 11 26.238 -2.776 3.350 1.00 0.00 H new ATOM 0 HD12 ILE A 11 26.868 -3.914 2.135 1.00 0.00 H new ATOM 0 HD13 ILE A 11 27.041 -4.277 3.869 1.00 0.00 H new ATOM 162 N GLU A 12 32.092 -2.443 4.486 1.00 0.00 N ATOM 163 CA GLU A 12 32.554 -1.724 5.666 1.00 0.00 C ATOM 164 C GLU A 12 33.781 -0.882 5.336 1.00 0.00 C ATOM 165 O GLU A 12 33.766 0.340 5.480 1.00 0.00 O ATOM 166 CB GLU A 12 32.874 -2.692 6.807 1.00 0.00 C ATOM 167 CG GLU A 12 32.535 -2.144 8.184 1.00 0.00 C ATOM 168 CD GLU A 12 31.382 -2.882 8.837 1.00 0.00 C ATOM 169 OE1 GLU A 12 31.599 -4.012 9.324 1.00 0.00 O ATOM 170 OE2 GLU A 12 30.262 -2.328 8.863 1.00 0.00 O ATOM 0 H GLU A 12 32.555 -3.339 4.331 1.00 0.00 H new ATOM 0 HA GLU A 12 31.750 -1.063 5.990 1.00 0.00 H new ATOM 0 HB2 GLU A 12 32.325 -3.620 6.649 1.00 0.00 H new ATOM 0 HB3 GLU A 12 33.935 -2.940 6.775 1.00 0.00 H new ATOM 0 HG2 GLU A 12 33.414 -2.212 8.825 1.00 0.00 H new ATOM 0 HG3 GLU A 12 32.283 -1.087 8.099 1.00 0.00 H new ATOM 177 N SER A 13 34.854 -1.547 4.921 1.00 0.00 N ATOM 178 CA SER A 13 36.103 -0.863 4.605 1.00 0.00 C ATOM 179 C SER A 13 36.086 -0.183 3.233 1.00 0.00 C ATOM 180 O SER A 13 36.563 0.943 3.102 1.00 0.00 O ATOM 181 CB SER A 13 37.274 -1.845 4.676 1.00 0.00 C ATOM 182 OG SER A 13 37.380 -2.420 5.967 1.00 0.00 O ATOM 0 H SER A 13 34.884 -2.559 4.796 1.00 0.00 H new ATOM 0 HA SER A 13 36.223 -0.077 5.351 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.138 -2.632 3.934 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.201 -1.329 4.427 1.00 0.00 H new ATOM 0 HG SER A 13 38.212 -2.935 6.029 1.00 0.00 H new ATOM 188 N LEU A 14 35.567 -0.858 2.204 1.00 0.00 N ATOM 189 CA LEU A 14 35.558 -0.264 0.869 1.00 0.00 C ATOM 190 C LEU A 14 34.520 0.842 0.770 1.00 0.00 C ATOM 191 O LEU A 14 34.860 1.978 0.444 1.00 0.00 O ATOM 192 CB LEU A 14 35.341 -1.320 -0.214 1.00 0.00 C ATOM 193 CG LEU A 14 35.776 -0.898 -1.619 1.00 0.00 C ATOM 194 CD1 LEU A 14 36.580 -2.005 -2.285 1.00 0.00 C ATOM 195 CD2 LEU A 14 34.564 -0.531 -2.462 1.00 0.00 C ATOM 0 H LEU A 14 35.159 -1.791 2.267 1.00 0.00 H new ATOM 0 HA LEU A 14 36.539 0.179 0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 14 35.886 -2.222 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.283 -1.582 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 14 36.414 -0.018 -1.534 1.00 0.00 H new ATOM 0 HD11 LEU A 14 36.880 -1.686 -3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 14 37.468 -2.219 -1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 14 35.969 -2.904 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 14 34.891 -0.233 -3.458 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.901 -1.392 -2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 14 34.031 0.296 -1.993 1.00 0.00 H new ATOM 207 N SER A 15 33.261 0.525 1.059 1.00 0.00 N ATOM 208 CA SER A 15 32.208 1.534 1.007 1.00 0.00 C ATOM 209 C SER A 15 32.738 2.855 1.550 1.00 0.00 C ATOM 210 O SER A 15 32.755 3.863 0.853 1.00 0.00 O ATOM 211 CB SER A 15 30.991 1.080 1.818 1.00 0.00 C ATOM 212 OG SER A 15 29.790 1.595 1.268 1.00 0.00 O ATOM 0 H SER A 15 32.948 -0.408 1.328 1.00 0.00 H new ATOM 0 HA SER A 15 31.899 1.670 -0.029 1.00 0.00 H new ATOM 0 HB2 SER A 15 30.948 -0.009 1.837 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.094 1.413 2.851 1.00 0.00 H new ATOM 0 HG SER A 15 29.028 1.289 1.803 1.00 0.00 H new ATOM 218 N GLN A 16 33.156 2.840 2.809 1.00 0.00 N ATOM 219 CA GLN A 16 33.681 4.038 3.449 1.00 0.00 C ATOM 220 C GLN A 16 34.579 4.815 2.488 1.00 0.00 C ATOM 221 O GLN A 16 34.706 6.030 2.596 1.00 0.00 O ATOM 222 CB GLN A 16 34.447 3.675 4.733 1.00 0.00 C ATOM 223 CG GLN A 16 35.960 3.603 4.571 1.00 0.00 C ATOM 224 CD GLN A 16 36.601 4.969 4.389 1.00 0.00 C ATOM 225 OE1 GLN A 16 36.543 5.819 5.277 1.00 0.00 O ATOM 226 NE2 GLN A 16 37.218 5.179 3.231 1.00 0.00 N ATOM 0 H GLN A 16 33.142 2.013 3.406 1.00 0.00 H new ATOM 0 HA GLN A 16 32.840 4.676 3.720 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.212 4.412 5.501 1.00 0.00 H new ATOM 0 HB3 GLN A 16 34.087 2.712 5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 16 36.391 3.119 5.447 1.00 0.00 H new ATOM 0 HG3 GLN A 16 36.199 2.978 3.711 1.00 0.00 H new ATOM 0 HE21 GLN A 16 37.240 4.444 2.524 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.670 6.075 3.049 1.00 0.00 H new ATOM 235 N MET A 17 35.207 4.105 1.551 1.00 0.00 N ATOM 236 CA MET A 17 36.094 4.738 0.575 1.00 0.00 C ATOM 237 C MET A 17 35.329 5.138 -0.681 1.00 0.00 C ATOM 238 O MET A 17 35.758 6.013 -1.432 1.00 0.00 O ATOM 239 CB MET A 17 37.240 3.794 0.198 1.00 0.00 C ATOM 240 CG MET A 17 38.255 4.426 -0.741 1.00 0.00 C ATOM 241 SD MET A 17 39.102 3.213 -1.771 1.00 0.00 S ATOM 242 CE MET A 17 38.085 3.252 -3.245 1.00 0.00 C ATOM 0 H MET A 17 35.119 3.094 1.447 1.00 0.00 H new ATOM 0 HA MET A 17 36.505 5.636 1.035 1.00 0.00 H new ATOM 0 HB2 MET A 17 37.748 3.470 1.106 1.00 0.00 H new ATOM 0 HB3 MET A 17 36.827 2.902 -0.272 1.00 0.00 H new ATOM 0 HG2 MET A 17 37.750 5.150 -1.381 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.991 4.977 -0.156 1.00 0.00 H new ATOM 0 HE1 MET A 17 37.515 2.326 -3.318 1.00 0.00 H new ATOM 0 HE2 MET A 17 37.399 4.097 -3.191 1.00 0.00 H new ATOM 0 HE3 MET A 17 38.722 3.357 -4.124 1.00 0.00 H new ATOM 252 N LEU A 18 34.200 4.486 -0.906 1.00 0.00 N ATOM 253 CA LEU A 18 33.376 4.767 -2.075 1.00 0.00 C ATOM 254 C LEU A 18 32.451 5.969 -1.852 1.00 0.00 C ATOM 255 O LEU A 18 32.620 7.017 -2.476 1.00 0.00 O ATOM 256 CB LEU A 18 32.546 3.529 -2.428 1.00 0.00 C ATOM 257 CG LEU A 18 31.441 3.760 -3.457 1.00 0.00 C ATOM 258 CD1 LEU A 18 31.953 3.474 -4.861 1.00 0.00 C ATOM 259 CD2 LEU A 18 30.230 2.892 -3.143 1.00 0.00 C ATOM 0 H LEU A 18 33.831 3.757 -0.295 1.00 0.00 H new ATOM 0 HA LEU A 18 34.043 5.017 -2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.217 2.757 -2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.095 3.141 -1.515 1.00 0.00 H new ATOM 0 HG LEU A 18 31.137 4.806 -3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.153 3.644 -5.582 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.790 4.136 -5.085 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.284 2.437 -4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.453 3.069 -3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.520 1.841 -3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.849 3.143 -2.153 1.00 0.00 H new ATOM 271 N SER A 19 31.451 5.794 -0.991 1.00 0.00 N ATOM 272 CA SER A 19 30.458 6.838 -0.709 1.00 0.00 C ATOM 273 C SER A 19 31.003 7.998 0.132 1.00 0.00 C ATOM 274 O SER A 19 30.234 8.846 0.583 1.00 0.00 O ATOM 275 CB SER A 19 29.250 6.222 0.001 1.00 0.00 C ATOM 276 OG SER A 19 28.523 7.205 0.716 1.00 0.00 O ATOM 0 H SER A 19 31.303 4.930 -0.469 1.00 0.00 H new ATOM 0 HA SER A 19 30.173 7.258 -1.674 1.00 0.00 H new ATOM 0 HB2 SER A 19 28.599 5.744 -0.731 1.00 0.00 H new ATOM 0 HB3 SER A 19 29.585 5.443 0.686 1.00 0.00 H new ATOM 0 HG SER A 19 28.692 8.087 0.323 1.00 0.00 H new ATOM 282 N MET A 20 32.314 8.056 0.325 1.00 0.00 N ATOM 283 CA MET A 20 32.907 9.147 1.094 1.00 0.00 C ATOM 284 C MET A 20 33.630 10.109 0.166 1.00 0.00 C ATOM 285 O MET A 20 33.887 11.262 0.518 1.00 0.00 O ATOM 286 CB MET A 20 33.886 8.617 2.140 1.00 0.00 C ATOM 287 CG MET A 20 33.212 8.035 3.373 1.00 0.00 C ATOM 288 SD MET A 20 34.271 8.094 4.831 1.00 0.00 S ATOM 289 CE MET A 20 33.173 8.862 6.022 1.00 0.00 C ATOM 0 H MET A 20 32.981 7.372 -0.034 1.00 0.00 H new ATOM 0 HA MET A 20 32.100 9.670 1.608 1.00 0.00 H new ATOM 0 HB2 MET A 20 34.511 7.850 1.683 1.00 0.00 H new ATOM 0 HB3 MET A 20 34.548 9.426 2.447 1.00 0.00 H new ATOM 0 HG2 MET A 20 32.292 8.584 3.574 1.00 0.00 H new ATOM 0 HG3 MET A 20 32.929 7.001 3.175 1.00 0.00 H new ATOM 0 HE1 MET A 20 33.688 8.966 6.977 1.00 0.00 H new ATOM 0 HE2 MET A 20 32.876 9.846 5.661 1.00 0.00 H new ATOM 0 HE3 MET A 20 32.287 8.241 6.153 1.00 0.00 H new ATOM 299 N GLY A 21 33.963 9.619 -1.019 1.00 0.00 N ATOM 300 CA GLY A 21 34.664 10.432 -1.988 1.00 0.00 C ATOM 301 C GLY A 21 36.121 10.035 -2.108 1.00 0.00 C ATOM 302 O GLY A 21 37.006 10.891 -2.118 1.00 0.00 O ATOM 0 H GLY A 21 33.759 8.668 -1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 21 34.180 10.337 -2.960 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.596 11.481 -1.699 1.00 0.00 H new ATOM 306 N PHE A 22 36.369 8.732 -2.211 1.00 0.00 N ATOM 307 CA PHE A 22 37.717 8.219 -2.344 1.00 0.00 C ATOM 308 C PHE A 22 37.737 7.178 -3.444 1.00 0.00 C ATOM 309 O PHE A 22 36.779 6.423 -3.608 1.00 0.00 O ATOM 310 CB PHE A 22 38.203 7.618 -1.023 1.00 0.00 C ATOM 311 CG PHE A 22 38.397 8.639 0.063 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.901 9.895 -0.235 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.078 8.343 1.378 1.00 0.00 C ATOM 314 CE1 PHE A 22 39.083 10.837 0.760 1.00 0.00 C ATOM 315 CE2 PHE A 22 38.258 9.281 2.377 1.00 0.00 C ATOM 316 CZ PHE A 22 38.761 10.529 2.068 1.00 0.00 C ATOM 0 H PHE A 22 35.645 8.014 -2.204 1.00 0.00 H new ATOM 0 HA PHE A 22 38.392 9.035 -2.601 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.483 6.872 -0.686 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.145 7.097 -1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 22 39.154 10.140 -1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 22 37.684 7.368 1.625 1.00 0.00 H new ATOM 0 HE1 PHE A 22 39.476 11.813 0.515 1.00 0.00 H new ATOM 0 HE2 PHE A 22 38.005 9.038 3.399 1.00 0.00 H new ATOM 0 HZ PHE A 22 38.903 11.263 2.847 1.00 0.00 H new ATOM 326 N SER A 23 38.810 7.143 -4.208 1.00 0.00 N ATOM 327 CA SER A 23 38.905 6.191 -5.296 1.00 0.00 C ATOM 328 C SER A 23 40.321 5.648 -5.419 1.00 0.00 C ATOM 329 O SER A 23 41.218 6.058 -4.685 1.00 0.00 O ATOM 330 CB SER A 23 38.474 6.839 -6.615 1.00 0.00 C ATOM 331 OG SER A 23 37.136 7.299 -6.544 1.00 0.00 O ATOM 0 H SER A 23 39.619 7.754 -4.098 1.00 0.00 H new ATOM 0 HA SER A 23 38.235 5.360 -5.076 1.00 0.00 H new ATOM 0 HB2 SER A 23 39.137 7.673 -6.848 1.00 0.00 H new ATOM 0 HB3 SER A 23 38.571 6.118 -7.427 1.00 0.00 H new ATOM 0 HG SER A 23 36.886 7.710 -7.398 1.00 0.00 H new ATOM 337 N ASP A 24 40.518 4.726 -6.354 1.00 0.00 N ATOM 338 CA ASP A 24 41.832 4.135 -6.566 1.00 0.00 C ATOM 339 C ASP A 24 42.583 4.856 -7.680 1.00 0.00 C ATOM 340 O ASP A 24 42.142 4.861 -8.831 1.00 0.00 O ATOM 341 CB ASP A 24 41.685 2.656 -6.910 1.00 0.00 C ATOM 342 CG ASP A 24 41.086 2.442 -8.287 1.00 0.00 C ATOM 343 OD1 ASP A 24 40.093 3.124 -8.616 1.00 0.00 O ATOM 344 OD2 ASP A 24 41.611 1.592 -9.036 1.00 0.00 O ATOM 0 H ASP A 24 39.789 4.374 -6.974 1.00 0.00 H new ATOM 0 HA ASP A 24 42.407 4.238 -5.646 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.662 2.175 -6.863 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.055 2.172 -6.163 1.00 0.00 H new ATOM 349 N GLU A 25 43.702 5.486 -7.316 1.00 0.00 N ATOM 350 CA GLU A 25 44.518 6.245 -8.271 1.00 0.00 C ATOM 351 C GLU A 25 44.349 5.719 -9.682 1.00 0.00 C ATOM 352 O GLU A 25 44.245 6.484 -10.641 1.00 0.00 O ATOM 353 CB GLU A 25 45.998 6.203 -7.886 1.00 0.00 C ATOM 354 CG GLU A 25 46.924 6.743 -8.964 1.00 0.00 C ATOM 355 CD GLU A 25 47.193 5.733 -10.063 1.00 0.00 C ATOM 356 OE1 GLU A 25 47.411 4.547 -9.739 1.00 0.00 O ATOM 357 OE2 GLU A 25 47.187 6.130 -11.247 1.00 0.00 O ATOM 0 H GLU A 25 44.066 5.486 -6.363 1.00 0.00 H new ATOM 0 HA GLU A 25 44.171 7.278 -8.238 1.00 0.00 H new ATOM 0 HB2 GLU A 25 46.143 6.779 -6.972 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.277 5.174 -7.662 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.484 7.640 -9.400 1.00 0.00 H new ATOM 0 HG3 GLU A 25 47.869 7.040 -8.510 1.00 0.00 H new ATOM 364 N GLY A 26 44.328 4.407 -9.797 1.00 0.00 N ATOM 365 CA GLY A 26 44.180 3.785 -11.093 1.00 0.00 C ATOM 366 C GLY A 26 43.681 2.355 -11.013 1.00 0.00 C ATOM 367 O GLY A 26 42.736 1.984 -11.708 1.00 0.00 O ATOM 0 H GLY A 26 44.411 3.757 -9.015 1.00 0.00 H new ATOM 0 HA2 GLY A 26 43.486 4.373 -11.694 1.00 0.00 H new ATOM 0 HA3 GLY A 26 45.140 3.800 -11.608 1.00 0.00 H new ATOM 371 N GLY A 27 44.322 1.546 -10.174 1.00 0.00 N ATOM 372 CA GLY A 27 43.929 0.155 -10.035 1.00 0.00 C ATOM 373 C GLY A 27 44.715 -0.540 -8.943 1.00 0.00 C ATOM 374 O GLY A 27 45.036 -1.724 -9.046 1.00 0.00 O ATOM 0 H GLY A 27 45.107 1.829 -9.588 1.00 0.00 H new ATOM 0 HA2 GLY A 27 42.864 0.098 -9.810 1.00 0.00 H new ATOM 0 HA3 GLY A 27 44.083 -0.364 -10.981 1.00 0.00 H new ATOM 378 N TRP A 28 45.008 0.209 -7.891 1.00 0.00 N ATOM 379 CA TRP A 28 45.747 -0.328 -6.759 1.00 0.00 C ATOM 380 C TRP A 28 44.800 -0.763 -5.648 1.00 0.00 C ATOM 381 O TRP A 28 45.089 -1.708 -4.921 1.00 0.00 O ATOM 382 CB TRP A 28 46.781 0.677 -6.231 1.00 0.00 C ATOM 383 CG TRP A 28 46.202 1.987 -5.798 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.388 3.200 -6.390 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.350 2.221 -4.673 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.700 4.167 -5.701 1.00 0.00 N ATOM 387 CE2 TRP A 28 45.049 3.590 -4.651 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.808 1.404 -3.689 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.229 4.157 -3.683 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.994 1.961 -2.726 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.708 3.326 -2.728 1.00 0.00 C ATOM 0 H TRP A 28 44.745 1.190 -7.798 1.00 0.00 H new ATOM 0 HA TRP A 28 46.290 -1.206 -7.110 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.307 0.230 -5.388 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.522 0.860 -7.009 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.988 3.375 -7.271 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.679 5.159 -5.937 1.00 0.00 H new ATOM 0 HE3 TRP A 28 45.022 0.345 -3.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 44.011 5.215 -3.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.571 1.330 -1.958 1.00 0.00 H new ATOM 0 HH2 TRP A 28 43.064 3.734 -1.963 1.00 0.00 H new ATOM 402 N LEU A 29 43.669 -0.071 -5.511 1.00 0.00 N ATOM 403 CA LEU A 29 42.699 -0.406 -4.469 1.00 0.00 C ATOM 404 C LEU A 29 42.516 -1.914 -4.387 1.00 0.00 C ATOM 405 O LEU A 29 42.823 -2.527 -3.365 1.00 0.00 O ATOM 406 CB LEU A 29 41.366 0.306 -4.722 1.00 0.00 C ATOM 407 CG LEU A 29 40.125 -0.398 -4.173 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.979 -0.118 -2.688 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.881 0.054 -4.922 1.00 0.00 C ATOM 0 H LEU A 29 43.404 0.717 -6.102 1.00 0.00 H new ATOM 0 HA LEU A 29 43.080 -0.059 -3.509 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.419 1.303 -4.285 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.242 0.435 -5.797 1.00 0.00 H new ATOM 0 HG LEU A 29 40.242 -1.472 -4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 29 39.092 -0.624 -2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.860 -0.484 -2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.880 0.956 -2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 29 38.007 -0.457 -4.518 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.757 1.131 -4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 29 38.986 -0.187 -5.980 1.00 0.00 H new ATOM 421 N THR A 30 42.035 -2.515 -5.467 1.00 0.00 N ATOM 422 CA THR A 30 41.842 -3.960 -5.499 1.00 0.00 C ATOM 423 C THR A 30 43.057 -4.663 -4.895 1.00 0.00 C ATOM 424 O THR A 30 42.951 -5.773 -4.381 1.00 0.00 O ATOM 425 CB THR A 30 41.611 -4.439 -6.932 1.00 0.00 C ATOM 426 OG1 THR A 30 42.831 -4.477 -7.652 1.00 0.00 O ATOM 427 CG2 THR A 30 40.649 -3.565 -7.709 1.00 0.00 C ATOM 0 H THR A 30 41.773 -2.031 -6.326 1.00 0.00 H new ATOM 0 HA THR A 30 40.960 -4.207 -4.908 1.00 0.00 H new ATOM 0 HB THR A 30 41.177 -5.434 -6.836 1.00 0.00 H new ATOM 0 HG1 THR A 30 42.662 -4.788 -8.566 1.00 0.00 H new ATOM 0 HG21 THR A 30 40.530 -3.962 -8.717 1.00 0.00 H new ATOM 0 HG22 THR A 30 39.681 -3.554 -7.207 1.00 0.00 H new ATOM 0 HG23 THR A 30 41.042 -2.550 -7.762 1.00 0.00 H new ATOM 435 N ARG A 31 44.207 -3.992 -4.961 1.00 0.00 N ATOM 436 CA ARG A 31 45.456 -4.524 -4.415 1.00 0.00 C ATOM 437 C ARG A 31 45.697 -3.997 -2.997 1.00 0.00 C ATOM 438 O ARG A 31 45.689 -4.755 -2.028 1.00 0.00 O ATOM 439 CB ARG A 31 46.632 -4.144 -5.319 1.00 0.00 C ATOM 440 CG ARG A 31 46.908 -5.153 -6.422 1.00 0.00 C ATOM 441 CD ARG A 31 45.627 -5.609 -7.102 1.00 0.00 C ATOM 442 NE ARG A 31 45.868 -6.682 -8.064 1.00 0.00 N ATOM 443 CZ ARG A 31 46.413 -6.489 -9.263 1.00 0.00 C ATOM 444 NH1 ARG A 31 46.774 -5.271 -9.641 1.00 0.00 N ATOM 445 NH2 ARG A 31 46.595 -7.516 -10.082 1.00 0.00 N ATOM 0 H ARG A 31 44.299 -3.072 -5.391 1.00 0.00 H new ATOM 0 HA ARG A 31 45.374 -5.610 -4.372 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.432 -3.172 -5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 31 47.528 -4.034 -4.708 1.00 0.00 H new ATOM 0 HG2 ARG A 31 47.575 -4.710 -7.162 1.00 0.00 H new ATOM 0 HG3 ARG A 31 47.425 -6.017 -6.004 1.00 0.00 H new ATOM 0 HD2 ARG A 31 44.919 -5.951 -6.348 1.00 0.00 H new ATOM 0 HD3 ARG A 31 45.166 -4.763 -7.611 1.00 0.00 H new ATOM 0 HE ARG A 31 45.604 -7.632 -7.802 1.00 0.00 H new ATOM 0 HH11 ARG A 31 46.634 -4.480 -9.013 1.00 0.00 H new ATOM 0 HH12 ARG A 31 47.191 -5.125 -10.560 1.00 0.00 H new ATOM 0 HH21 ARG A 31 46.317 -8.454 -9.793 1.00 0.00 H new ATOM 0 HH22 ARG A 31 47.013 -7.368 -11.001 1.00 0.00 H new ATOM 459 N LEU A 32 45.910 -2.686 -2.897 1.00 0.00 N ATOM 460 CA LEU A 32 46.154 -2.022 -1.619 1.00 0.00 C ATOM 461 C LEU A 32 45.385 -2.687 -0.481 1.00 0.00 C ATOM 462 O LEU A 32 45.970 -3.124 0.512 1.00 0.00 O ATOM 463 CB LEU A 32 45.738 -0.553 -1.739 1.00 0.00 C ATOM 464 CG LEU A 32 45.800 0.284 -0.461 1.00 0.00 C ATOM 465 CD1 LEU A 32 44.737 -0.165 0.525 1.00 0.00 C ATOM 466 CD2 LEU A 32 47.184 0.217 0.156 1.00 0.00 C ATOM 0 H LEU A 32 45.918 -2.056 -3.699 1.00 0.00 H new ATOM 0 HA LEU A 32 47.216 -2.100 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.373 -0.079 -2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 32 44.717 -0.518 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 32 45.599 1.324 -0.719 1.00 0.00 H new ATOM 0 HD11 LEU A 32 44.798 0.443 1.428 1.00 0.00 H new ATOM 0 HD12 LEU A 32 43.751 -0.049 0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 32 44.898 -1.212 0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 32 47.207 0.819 1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.424 -0.818 0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 32 47.917 0.601 -0.553 1.00 0.00 H new ATOM 478 N LEU A 33 44.070 -2.738 -0.628 1.00 0.00 N ATOM 479 CA LEU A 33 43.196 -3.321 0.383 1.00 0.00 C ATOM 480 C LEU A 33 43.414 -4.831 0.527 1.00 0.00 C ATOM 481 O LEU A 33 43.640 -5.334 1.627 1.00 0.00 O ATOM 482 CB LEU A 33 41.740 -3.020 0.021 1.00 0.00 C ATOM 483 CG LEU A 33 41.064 -1.957 0.887 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.324 -0.569 0.325 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.570 -2.220 0.989 1.00 0.00 C ATOM 0 H LEU A 33 43.579 -2.379 -1.447 1.00 0.00 H new ATOM 0 HA LEU A 33 43.438 -2.873 1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.699 -2.699 -1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.166 -3.944 0.092 1.00 0.00 H new ATOM 0 HG LEU A 33 41.490 -2.009 1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.836 0.175 0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.397 -0.380 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 33 40.926 -0.506 -0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.107 -1.453 1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.128 -2.197 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.403 -3.199 1.438 1.00 0.00 H new ATOM 497 N GLN A 34 43.327 -5.546 -0.589 1.00 0.00 N ATOM 498 CA GLN A 34 43.492 -7.004 -0.610 1.00 0.00 C ATOM 499 C GLN A 34 44.579 -7.505 0.348 1.00 0.00 C ATOM 500 O GLN A 34 44.535 -8.653 0.788 1.00 0.00 O ATOM 501 CB GLN A 34 43.817 -7.465 -2.027 1.00 0.00 C ATOM 502 CG GLN A 34 42.921 -8.588 -2.526 1.00 0.00 C ATOM 503 CD GLN A 34 41.864 -8.108 -3.502 1.00 0.00 C ATOM 504 OE1 GLN A 34 41.688 -8.682 -4.576 1.00 0.00 O ATOM 505 NE2 GLN A 34 41.152 -7.050 -3.132 1.00 0.00 N ATOM 0 H GLN A 34 43.141 -5.138 -1.505 1.00 0.00 H new ATOM 0 HA GLN A 34 42.547 -7.429 -0.272 1.00 0.00 H new ATOM 0 HB2 GLN A 34 43.731 -6.615 -2.704 1.00 0.00 H new ATOM 0 HB3 GLN A 34 44.855 -7.797 -2.062 1.00 0.00 H new ATOM 0 HG2 GLN A 34 43.535 -9.349 -3.008 1.00 0.00 H new ATOM 0 HG3 GLN A 34 42.434 -9.063 -1.675 1.00 0.00 H new ATOM 0 HE21 GLN A 34 41.331 -6.604 -2.232 1.00 0.00 H new ATOM 0 HE22 GLN A 34 40.426 -6.683 -3.748 1.00 0.00 H new ATOM 514 N THR A 35 45.545 -6.654 0.675 1.00 0.00 N ATOM 515 CA THR A 35 46.612 -7.062 1.587 1.00 0.00 C ATOM 516 C THR A 35 46.158 -6.896 3.032 1.00 0.00 C ATOM 517 O THR A 35 45.978 -7.875 3.757 1.00 0.00 O ATOM 518 CB THR A 35 47.874 -6.237 1.332 1.00 0.00 C ATOM 519 OG1 THR A 35 48.214 -6.256 -0.044 1.00 0.00 O ATOM 520 CG2 THR A 35 49.075 -6.729 2.107 1.00 0.00 C ATOM 0 H THR A 35 45.614 -5.696 0.332 1.00 0.00 H new ATOM 0 HA THR A 35 46.841 -8.113 1.408 1.00 0.00 H new ATOM 0 HB THR A 35 47.634 -5.228 1.667 1.00 0.00 H new ATOM 0 HG1 THR A 35 49.023 -5.722 -0.189 1.00 0.00 H new ATOM 0 HG21 THR A 35 49.936 -6.101 1.881 1.00 0.00 H new ATOM 0 HG22 THR A 35 48.863 -6.683 3.175 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.293 -7.759 1.825 1.00 0.00 H new ATOM 528 N LYS A 36 45.977 -5.650 3.440 1.00 0.00 N ATOM 529 CA LYS A 36 45.546 -5.326 4.801 1.00 0.00 C ATOM 530 C LYS A 36 44.092 -5.750 5.068 1.00 0.00 C ATOM 531 O LYS A 36 43.342 -5.021 5.718 1.00 0.00 O ATOM 532 CB LYS A 36 45.705 -3.826 5.060 1.00 0.00 C ATOM 533 CG LYS A 36 47.116 -3.311 4.821 1.00 0.00 C ATOM 534 CD LYS A 36 47.201 -2.497 3.541 1.00 0.00 C ATOM 535 CE LYS A 36 48.632 -2.076 3.245 1.00 0.00 C ATOM 536 NZ LYS A 36 49.621 -3.045 3.793 1.00 0.00 N ATOM 0 H LYS A 36 46.122 -4.835 2.845 1.00 0.00 H new ATOM 0 HA LYS A 36 46.183 -5.888 5.484 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.015 -3.280 4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.419 -3.612 6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 36 47.428 -2.697 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 36 47.807 -4.152 4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 36 46.813 -3.084 2.708 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.570 -1.612 3.628 1.00 0.00 H new ATOM 0 HE2 LYS A 36 48.769 -1.988 2.167 1.00 0.00 H new ATOM 0 HE3 LYS A 36 48.816 -1.090 3.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.568 -2.817 3.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 49.626 -2.987 4.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 49.361 -4.009 3.502 1.00 0.00 H new ATOM 550 N ASN A 37 43.692 -6.924 4.569 1.00 0.00 N ATOM 551 CA ASN A 37 42.331 -7.411 4.767 1.00 0.00 C ATOM 552 C ASN A 37 41.328 -6.335 4.383 1.00 0.00 C ATOM 553 O ASN A 37 40.408 -6.023 5.139 1.00 0.00 O ATOM 554 CB ASN A 37 42.112 -7.841 6.222 1.00 0.00 C ATOM 555 CG ASN A 37 43.283 -7.490 7.120 1.00 0.00 C ATOM 556 OD1 ASN A 37 44.312 -8.165 7.113 1.00 0.00 O ATOM 557 ND2 ASN A 37 43.132 -6.425 7.900 1.00 0.00 N ATOM 0 H ASN A 37 44.290 -7.549 4.029 1.00 0.00 H new ATOM 0 HA ASN A 37 42.182 -8.280 4.126 1.00 0.00 H new ATOM 0 HB2 ASN A 37 41.210 -7.364 6.605 1.00 0.00 H new ATOM 0 HB3 ASN A 37 41.943 -8.917 6.257 1.00 0.00 H new ATOM 0 HD21 ASN A 37 43.886 -6.139 8.524 1.00 0.00 H new ATOM 0 HD22 ASN A 37 42.262 -5.893 7.874 1.00 0.00 H new ATOM 564 N TYR A 38 41.528 -5.759 3.204 1.00 0.00 N ATOM 565 CA TYR A 38 40.661 -4.701 2.719 1.00 0.00 C ATOM 566 C TYR A 38 40.665 -3.541 3.697 1.00 0.00 C ATOM 567 O TYR A 38 39.632 -3.183 4.266 1.00 0.00 O ATOM 568 CB TYR A 38 39.242 -5.227 2.516 1.00 0.00 C ATOM 569 CG TYR A 38 39.141 -6.284 1.440 1.00 0.00 C ATOM 570 CD1 TYR A 38 38.923 -5.935 0.114 1.00 0.00 C ATOM 571 CD2 TYR A 38 39.261 -7.633 1.752 1.00 0.00 C ATOM 572 CE1 TYR A 38 38.826 -6.898 -0.871 1.00 0.00 C ATOM 573 CE2 TYR A 38 39.165 -8.603 0.772 1.00 0.00 C ATOM 574 CZ TYR A 38 38.948 -8.231 -0.537 1.00 0.00 C ATOM 575 OH TYR A 38 38.851 -9.194 -1.514 1.00 0.00 O ATOM 0 H TYR A 38 42.285 -6.010 2.568 1.00 0.00 H new ATOM 0 HA TYR A 38 41.035 -4.350 1.757 1.00 0.00 H new ATOM 0 HB2 TYR A 38 38.878 -5.641 3.456 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.587 -4.394 2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 38 38.828 -4.893 -0.152 1.00 0.00 H new ATOM 0 HD2 TYR A 38 39.432 -7.928 2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 38 38.656 -6.609 -1.898 1.00 0.00 H new ATOM 0 HE2 TYR A 38 39.260 -9.647 1.031 1.00 0.00 H new ATOM 0 HH TYR A 38 38.961 -10.081 -1.111 1.00 0.00 H new ATOM 585 N ASP A 39 41.848 -2.976 3.912 1.00 0.00 N ATOM 586 CA ASP A 39 42.011 -1.876 4.847 1.00 0.00 C ATOM 587 C ASP A 39 41.790 -0.521 4.186 1.00 0.00 C ATOM 588 O ASP A 39 42.089 -0.319 3.010 1.00 0.00 O ATOM 589 CB ASP A 39 43.403 -1.927 5.478 1.00 0.00 C ATOM 590 CG ASP A 39 43.477 -1.157 6.781 1.00 0.00 C ATOM 591 OD1 ASP A 39 43.634 0.081 6.732 1.00 0.00 O ATOM 592 OD2 ASP A 39 43.375 -1.792 7.852 1.00 0.00 O ATOM 0 H ASP A 39 42.709 -3.265 3.448 1.00 0.00 H new ATOM 0 HA ASP A 39 41.251 -1.991 5.620 1.00 0.00 H new ATOM 0 HB2 ASP A 39 43.679 -2.966 5.657 1.00 0.00 H new ATOM 0 HB3 ASP A 39 44.132 -1.520 4.777 1.00 0.00 H new ATOM 597 N ILE A 40 41.310 0.410 4.994 1.00 0.00 N ATOM 598 CA ILE A 40 41.087 1.777 4.561 1.00 0.00 C ATOM 599 C ILE A 40 42.317 2.604 4.889 1.00 0.00 C ATOM 600 O ILE A 40 42.731 3.477 4.125 1.00 0.00 O ATOM 601 CB ILE A 40 39.846 2.408 5.225 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.610 1.815 6.618 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.621 2.216 4.340 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.674 0.625 6.630 1.00 0.00 C ATOM 0 H ILE A 40 41.064 0.238 5.969 1.00 0.00 H new ATOM 0 HA ILE A 40 40.906 1.763 3.486 1.00 0.00 H new ATOM 0 HB ILE A 40 40.024 3.477 5.344 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.569 1.515 7.041 1.00 0.00 H new ATOM 0 HG13 ILE A 40 39.204 2.590 7.268 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.752 2.666 4.820 1.00 0.00 H new ATOM 0 HG22 ILE A 40 38.791 2.694 3.375 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.443 1.151 4.191 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.559 0.263 7.652 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.701 0.923 6.239 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.087 -0.169 6.008 1.00 0.00 H new ATOM 616 N GLY A 41 42.898 2.294 6.043 1.00 0.00 N ATOM 617 CA GLY A 41 44.082 2.974 6.510 1.00 0.00 C ATOM 618 C GLY A 41 45.109 3.166 5.423 1.00 0.00 C ATOM 619 O GLY A 41 45.803 4.182 5.374 1.00 0.00 O ATOM 0 H GLY A 41 42.557 1.567 6.672 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.802 3.946 6.915 1.00 0.00 H new ATOM 0 HA3 GLY A 41 44.525 2.404 7.327 1.00 0.00 H new ATOM 623 N ALA A 42 45.196 2.188 4.544 1.00 0.00 N ATOM 624 CA ALA A 42 46.128 2.247 3.433 1.00 0.00 C ATOM 625 C ALA A 42 45.438 2.867 2.234 1.00 0.00 C ATOM 626 O ALA A 42 46.054 3.567 1.431 1.00 0.00 O ATOM 627 CB ALA A 42 46.673 0.865 3.107 1.00 0.00 C ATOM 0 H ALA A 42 44.631 1.339 4.577 1.00 0.00 H new ATOM 0 HA ALA A 42 46.979 2.869 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 42 47.369 0.936 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.192 0.464 3.978 1.00 0.00 H new ATOM 0 HB3 ALA A 42 45.850 0.203 2.838 1.00 0.00 H new ATOM 633 N ALA A 43 44.139 2.623 2.148 1.00 0.00 N ATOM 634 CA ALA A 43 43.326 3.176 1.073 1.00 0.00 C ATOM 635 C ALA A 43 43.392 4.696 1.117 1.00 0.00 C ATOM 636 O ALA A 43 43.886 5.334 0.191 1.00 0.00 O ATOM 637 CB ALA A 43 41.884 2.704 1.194 1.00 0.00 C ATOM 0 H ALA A 43 43.623 2.044 2.811 1.00 0.00 H new ATOM 0 HA ALA A 43 43.717 2.827 0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 43 41.293 3.128 0.382 1.00 0.00 H new ATOM 0 HB2 ALA A 43 41.851 1.616 1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.474 3.030 2.150 1.00 0.00 H new ATOM 643 N LEU A 44 42.920 5.268 2.222 1.00 0.00 N ATOM 644 CA LEU A 44 42.951 6.713 2.409 1.00 0.00 C ATOM 645 C LEU A 44 44.390 7.219 2.514 1.00 0.00 C ATOM 646 O LEU A 44 44.636 8.423 2.536 1.00 0.00 O ATOM 647 CB LEU A 44 42.150 7.124 3.654 1.00 0.00 C ATOM 648 CG LEU A 44 42.541 6.458 4.975 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.537 5.381 5.334 1.00 0.00 C ATOM 650 CD2 LEU A 44 43.948 5.886 4.916 1.00 0.00 C ATOM 0 H LEU A 44 42.512 4.751 3.001 1.00 0.00 H new ATOM 0 HA LEU A 44 42.487 7.171 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 44 42.242 8.203 3.777 1.00 0.00 H new ATOM 0 HB3 LEU A 44 41.097 6.914 3.466 1.00 0.00 H new ATOM 0 HG LEU A 44 42.532 7.221 5.754 1.00 0.00 H new ATOM 0 HD11 LEU A 44 41.825 4.914 6.276 1.00 0.00 H new ATOM 0 HD12 LEU A 44 40.547 5.826 5.438 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.515 4.627 4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 44 44.192 5.421 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 44 44.004 5.139 4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 44 44.658 6.687 4.711 1.00 0.00 H new ATOM 662 N ASP A 45 45.333 6.281 2.580 1.00 0.00 N ATOM 663 CA ASP A 45 46.747 6.616 2.688 1.00 0.00 C ATOM 664 C ASP A 45 47.371 6.883 1.317 1.00 0.00 C ATOM 665 O ASP A 45 48.170 7.806 1.162 1.00 0.00 O ATOM 666 CB ASP A 45 47.501 5.488 3.395 1.00 0.00 C ATOM 667 CG ASP A 45 49.006 5.666 3.330 1.00 0.00 C ATOM 668 OD1 ASP A 45 49.532 6.540 4.051 1.00 0.00 O ATOM 669 OD2 ASP A 45 49.657 4.932 2.559 1.00 0.00 O ATOM 0 H ASP A 45 45.140 5.280 2.560 1.00 0.00 H new ATOM 0 HA ASP A 45 46.827 7.531 3.275 1.00 0.00 H new ATOM 0 HB2 ASP A 45 47.188 5.444 4.438 1.00 0.00 H new ATOM 0 HB3 ASP A 45 47.231 4.534 2.941 1.00 0.00 H new ATOM 674 N THR A 46 47.021 6.061 0.333 1.00 0.00 N ATOM 675 CA THR A 46 47.571 6.207 -1.014 1.00 0.00 C ATOM 676 C THR A 46 46.644 6.987 -1.947 1.00 0.00 C ATOM 677 O THR A 46 47.083 7.487 -2.981 1.00 0.00 O ATOM 678 CB THR A 46 47.857 4.833 -1.619 1.00 0.00 C ATOM 679 OG1 THR A 46 46.650 4.144 -1.886 1.00 0.00 O ATOM 680 CG2 THR A 46 48.707 3.949 -0.731 1.00 0.00 C ATOM 0 H THR A 46 46.362 5.290 0.440 1.00 0.00 H new ATOM 0 HA THR A 46 48.496 6.775 -0.915 1.00 0.00 H new ATOM 0 HB THR A 46 48.410 5.031 -2.537 1.00 0.00 H new ATOM 0 HG1 THR A 46 46.293 4.433 -2.752 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.871 2.990 -1.222 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.667 4.432 -0.549 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.196 3.788 0.218 1.00 0.00 H new ATOM 688 N ILE A 47 45.362 7.066 -1.603 1.00 0.00 N ATOM 689 CA ILE A 47 44.402 7.765 -2.457 1.00 0.00 C ATOM 690 C ILE A 47 44.651 9.266 -2.481 1.00 0.00 C ATOM 691 O ILE A 47 44.545 9.898 -3.530 1.00 0.00 O ATOM 692 CB ILE A 47 42.944 7.505 -2.032 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.650 8.181 -0.695 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.670 6.012 -1.954 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.230 7.972 -0.216 1.00 0.00 C ATOM 0 H ILE A 47 44.967 6.663 -0.754 1.00 0.00 H new ATOM 0 HA ILE A 47 44.552 7.362 -3.459 1.00 0.00 H new ATOM 0 HB ILE A 47 42.282 7.933 -2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 47 43.340 7.798 0.057 1.00 0.00 H new ATOM 0 HG13 ILE A 47 42.841 9.250 -0.787 1.00 0.00 H new ATOM 0 HG21 ILE A 47 41.636 5.847 -1.652 1.00 0.00 H new ATOM 0 HG22 ILE A 47 42.840 5.559 -2.931 1.00 0.00 H new ATOM 0 HG23 ILE A 47 43.338 5.557 -1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.090 8.479 0.739 1.00 0.00 H new ATOM 0 HD12 ILE A 47 40.535 8.381 -0.949 1.00 0.00 H new ATOM 0 HD13 ILE A 47 41.041 6.906 -0.092 1.00 0.00 H new ATOM 707 N GLN A 48 44.993 9.830 -1.328 1.00 0.00 N ATOM 708 CA GLN A 48 45.265 11.260 -1.225 1.00 0.00 C ATOM 709 C GLN A 48 46.169 11.549 -0.035 1.00 0.00 C ATOM 710 O GLN A 48 47.247 12.126 -0.176 1.00 0.00 O ATOM 711 CB GLN A 48 43.961 12.048 -1.059 1.00 0.00 C ATOM 712 CG GLN A 48 43.029 11.986 -2.257 1.00 0.00 C ATOM 713 CD GLN A 48 41.857 11.054 -2.027 1.00 0.00 C ATOM 714 OE1 GLN A 48 41.051 11.267 -1.121 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.755 10.012 -2.842 1.00 0.00 N ATOM 0 H GLN A 48 45.089 9.319 -0.451 1.00 0.00 H new ATOM 0 HA GLN A 48 45.762 11.569 -2.144 1.00 0.00 H new ATOM 0 HB2 GLN A 48 43.432 11.670 -0.184 1.00 0.00 H new ATOM 0 HB3 GLN A 48 44.205 13.091 -0.858 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.657 12.987 -2.477 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.588 11.654 -3.132 1.00 0.00 H new ATOM 0 HE21 GLN A 48 42.445 9.873 -3.580 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.987 9.350 -2.730 1.00 0.00 H new ATOM 724 N TYR A 49 45.698 11.153 1.140 1.00 0.00 N ATOM 725 CA TYR A 49 46.421 11.366 2.386 1.00 0.00 C ATOM 726 C TYR A 49 47.590 10.397 2.533 1.00 0.00 C ATOM 727 O TYR A 49 47.516 9.450 3.314 1.00 0.00 O ATOM 728 CB TYR A 49 45.461 11.190 3.562 1.00 0.00 C ATOM 729 CG TYR A 49 44.306 12.167 3.556 1.00 0.00 C ATOM 730 CD1 TYR A 49 43.215 11.968 2.721 1.00 0.00 C ATOM 731 CD2 TYR A 49 44.307 13.282 4.385 1.00 0.00 C ATOM 732 CE1 TYR A 49 42.156 12.856 2.710 1.00 0.00 C ATOM 733 CE2 TYR A 49 43.249 14.174 4.380 1.00 0.00 C ATOM 734 CZ TYR A 49 42.177 13.955 3.541 1.00 0.00 C ATOM 735 OH TYR A 49 41.123 14.840 3.531 1.00 0.00 O ATOM 0 H TYR A 49 44.804 10.675 1.256 1.00 0.00 H new ATOM 0 HA TYR A 49 46.825 12.378 2.374 1.00 0.00 H new ATOM 0 HB2 TYR A 49 45.066 10.174 3.548 1.00 0.00 H new ATOM 0 HB3 TYR A 49 46.016 11.303 4.493 1.00 0.00 H new ATOM 0 HD1 TYR A 49 43.193 11.106 2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 49 45.146 13.455 5.043 1.00 0.00 H new ATOM 0 HE1 TYR A 49 41.315 12.689 2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 49 43.263 15.037 5.030 1.00 0.00 H new ATOM 0 HH TYR A 49 41.293 15.559 4.175 1.00 0.00 H new