USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 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 34 GLN :FLIP amide:sc= -1.3 F(o=-3!,f=-1.7) USER MOD Set 1.2: A 38 TYR OH : rot 15:sc= -0.447 USER MOD Set 2.1: A 35 THR OG1 : rot 98:sc= 1.17 USER MOD Set 2.2: A 36 LYS NZ :NH3+ 148:sc= -0.0719 (180deg=-1.43!) USER MOD Set 3.1: A 16 GLN :FLIP amide:sc= -4.76! C(o=-21!,f=-16!) USER MOD Set 3.2: A 17 MET CE :methyl -129:sc= -2.67 (180deg=-11.1!) USER MOD Set 3.3: A 48 GLN : amide:sc= -8.45! C(o=-16!,f=-18!) USER MOD Single : A 13 SER OG : rot 85:sc= -7.53! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 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 37 ASN : amide:sc= -4.53! C(o=-4.5!,f=-5.8!) USER MOD Single : A 46 THR OG1 : rot 108:sc= 0.979 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 30.533 -6.867 2.320 1.00 0.00 N ATOM 75 CA ASP A 7 31.059 -7.851 3.253 1.00 0.00 C ATOM 76 C ASP A 7 32.106 -7.209 4.151 1.00 0.00 C ATOM 77 O ASP A 7 32.741 -6.231 3.771 1.00 0.00 O ATOM 78 CB ASP A 7 31.661 -9.037 2.494 1.00 0.00 C ATOM 79 CG ASP A 7 30.626 -10.095 2.167 1.00 0.00 C ATOM 80 OD1 ASP A 7 29.420 -9.770 2.181 1.00 0.00 O ATOM 81 OD2 ASP A 7 31.021 -11.249 1.896 1.00 0.00 O ATOM 0 HA ASP A 7 30.242 -8.219 3.874 1.00 0.00 H new ATOM 0 HB2 ASP A 7 32.118 -8.681 1.571 1.00 0.00 H new ATOM 0 HB3 ASP A 7 32.456 -9.482 3.092 1.00 0.00 H new ATOM 86 N PRO A 8 32.309 -7.754 5.359 1.00 0.00 N ATOM 87 CA PRO A 8 33.295 -7.225 6.307 1.00 0.00 C ATOM 88 C PRO A 8 34.638 -6.906 5.644 1.00 0.00 C ATOM 89 O PRO A 8 35.466 -6.195 6.212 1.00 0.00 O ATOM 90 CB PRO A 8 33.447 -8.364 7.312 1.00 0.00 C ATOM 91 CG PRO A 8 32.126 -9.055 7.298 1.00 0.00 C ATOM 92 CD PRO A 8 31.602 -8.933 5.891 1.00 0.00 C ATOM 0 HA PRO A 8 32.975 -6.281 6.749 1.00 0.00 H new ATOM 0 HB2 PRO A 8 34.252 -9.041 7.025 1.00 0.00 H new ATOM 0 HB3 PRO A 8 33.687 -7.987 8.306 1.00 0.00 H new ATOM 0 HG2 PRO A 8 32.231 -10.101 7.585 1.00 0.00 H new ATOM 0 HG3 PRO A 8 31.440 -8.597 8.010 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.815 -9.827 5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.521 -8.793 5.876 1.00 0.00 H new ATOM 100 N ARG A 9 34.843 -7.438 4.442 1.00 0.00 N ATOM 101 CA ARG A 9 36.075 -7.218 3.698 1.00 0.00 C ATOM 102 C ARG A 9 36.005 -5.944 2.847 1.00 0.00 C ATOM 103 O ARG A 9 36.830 -5.045 2.998 1.00 0.00 O ATOM 104 CB ARG A 9 36.356 -8.428 2.810 1.00 0.00 C ATOM 105 CG ARG A 9 36.471 -9.730 3.589 1.00 0.00 C ATOM 106 CD ARG A 9 36.654 -10.924 2.668 1.00 0.00 C ATOM 107 NE ARG A 9 35.377 -11.533 2.299 1.00 0.00 N ATOM 108 CZ ARG A 9 34.611 -12.212 3.148 1.00 0.00 C ATOM 109 NH1 ARG A 9 34.993 -12.373 4.409 1.00 0.00 N ATOM 110 NH2 ARG A 9 33.463 -12.732 2.736 1.00 0.00 N ATOM 0 H ARG A 9 34.164 -8.029 3.961 1.00 0.00 H new ATOM 0 HA ARG A 9 36.886 -7.089 4.415 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.559 -8.522 2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 9 37.281 -8.259 2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 9 37.314 -9.669 4.277 1.00 0.00 H new ATOM 0 HG3 ARG A 9 35.576 -9.872 4.194 1.00 0.00 H new ATOM 0 HD2 ARG A 9 37.179 -10.609 1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 9 37.282 -11.668 3.159 1.00 0.00 H new ATOM 0 HE ARG A 9 35.056 -11.431 1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 9 35.876 -11.975 4.729 1.00 0.00 H new ATOM 0 HH12 ARG A 9 34.403 -12.894 5.058 1.00 0.00 H new ATOM 0 HH21 ARG A 9 33.167 -12.611 1.767 1.00 0.00 H new ATOM 0 HH22 ARG A 9 32.876 -13.253 3.388 1.00 0.00 H new ATOM 124 N LEU A 10 35.024 -5.878 1.948 1.00 0.00 N ATOM 125 CA LEU A 10 34.862 -4.722 1.070 1.00 0.00 C ATOM 126 C LEU A 10 33.844 -3.737 1.625 1.00 0.00 C ATOM 127 O LEU A 10 33.715 -2.617 1.137 1.00 0.00 O ATOM 128 CB LEU A 10 34.431 -5.171 -0.331 1.00 0.00 C ATOM 129 CG LEU A 10 35.326 -6.221 -0.999 1.00 0.00 C ATOM 130 CD1 LEU A 10 35.693 -5.780 -2.407 1.00 0.00 C ATOM 131 CD2 LEU A 10 36.584 -6.475 -0.182 1.00 0.00 C ATOM 0 H LEU A 10 34.330 -6.612 1.809 1.00 0.00 H new ATOM 0 HA LEU A 10 35.827 -4.220 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 10 33.419 -5.570 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 10 34.388 -4.294 -0.976 1.00 0.00 H new ATOM 0 HG LEU A 10 34.766 -7.155 -1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 10 36.329 -6.534 -2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 10 34.785 -5.657 -2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 10 36.228 -4.832 -2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 10 37.198 -7.224 -0.682 1.00 0.00 H new ATOM 0 HD22 LEU A 10 37.149 -5.548 -0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 10 36.308 -6.835 0.809 1.00 0.00 H new ATOM 143 N ILE A 11 33.130 -4.152 2.655 1.00 0.00 N ATOM 144 CA ILE A 11 32.134 -3.294 3.271 1.00 0.00 C ATOM 145 C ILE A 11 32.805 -2.269 4.168 1.00 0.00 C ATOM 146 O ILE A 11 32.325 -1.144 4.318 1.00 0.00 O ATOM 147 CB ILE A 11 31.114 -4.102 4.093 1.00 0.00 C ATOM 148 CG1 ILE A 11 29.840 -3.283 4.318 1.00 0.00 C ATOM 149 CG2 ILE A 11 31.722 -4.527 5.423 1.00 0.00 C ATOM 150 CD1 ILE A 11 28.912 -3.879 5.354 1.00 0.00 C ATOM 0 H ILE A 11 33.220 -5.074 3.082 1.00 0.00 H new ATOM 0 HA ILE A 11 31.600 -2.788 2.467 1.00 0.00 H new ATOM 0 HB ILE A 11 30.850 -5.000 3.534 1.00 0.00 H new ATOM 0 HG12 ILE A 11 30.116 -2.275 4.627 1.00 0.00 H new ATOM 0 HG13 ILE A 11 29.305 -3.192 3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 11 30.988 -5.097 5.993 1.00 0.00 H new ATOM 0 HG22 ILE A 11 32.600 -5.146 5.240 1.00 0.00 H new ATOM 0 HG23 ILE A 11 32.013 -3.642 5.989 1.00 0.00 H new ATOM 0 HD11 ILE A 11 28.031 -3.246 5.461 1.00 0.00 H new ATOM 0 HD12 ILE A 11 28.606 -4.876 5.038 1.00 0.00 H new ATOM 0 HD13 ILE A 11 29.429 -3.945 6.311 1.00 0.00 H new ATOM 162 N GLU A 12 33.922 -2.666 4.760 1.00 0.00 N ATOM 163 CA GLU A 12 34.669 -1.789 5.642 1.00 0.00 C ATOM 164 C GLU A 12 35.654 -0.934 4.851 1.00 0.00 C ATOM 165 O GLU A 12 35.576 0.292 4.866 1.00 0.00 O ATOM 166 CB GLU A 12 35.419 -2.613 6.690 1.00 0.00 C ATOM 167 CG GLU A 12 36.157 -1.773 7.718 1.00 0.00 C ATOM 168 CD GLU A 12 36.599 -2.582 8.922 1.00 0.00 C ATOM 169 OE1 GLU A 12 35.794 -2.735 9.863 1.00 0.00 O ATOM 170 OE2 GLU A 12 37.752 -3.063 8.922 1.00 0.00 O ATOM 0 H GLU A 12 34.330 -3.594 4.643 1.00 0.00 H new ATOM 0 HA GLU A 12 33.963 -1.127 6.143 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.709 -3.260 7.205 1.00 0.00 H new ATOM 0 HB3 GLU A 12 36.134 -3.262 6.184 1.00 0.00 H new ATOM 0 HG2 GLU A 12 37.030 -1.317 7.251 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.511 -0.959 8.049 1.00 0.00 H new ATOM 177 N SER A 13 36.600 -1.590 4.186 1.00 0.00 N ATOM 178 CA SER A 13 37.621 -0.886 3.419 1.00 0.00 C ATOM 179 C SER A 13 37.134 -0.435 2.043 1.00 0.00 C ATOM 180 O SER A 13 37.460 0.671 1.610 1.00 0.00 O ATOM 181 CB SER A 13 38.867 -1.757 3.267 1.00 0.00 C ATOM 182 OG SER A 13 39.896 -1.324 4.139 1.00 0.00 O ATOM 0 H SER A 13 36.680 -2.607 4.163 1.00 0.00 H new ATOM 0 HA SER A 13 37.863 0.015 3.983 1.00 0.00 H new ATOM 0 HB2 SER A 13 38.617 -2.796 3.481 1.00 0.00 H new ATOM 0 HB3 SER A 13 39.219 -1.719 2.236 1.00 0.00 H new ATOM 0 HG SER A 13 39.772 -1.735 5.020 1.00 0.00 H new ATOM 188 N LEU A 14 36.361 -1.266 1.345 1.00 0.00 N ATOM 189 CA LEU A 14 35.878 -0.869 0.028 1.00 0.00 C ATOM 190 C LEU A 14 34.807 0.192 0.175 1.00 0.00 C ATOM 191 O LEU A 14 35.031 1.354 -0.158 1.00 0.00 O ATOM 192 CB LEU A 14 35.349 -2.056 -0.780 1.00 0.00 C ATOM 193 CG LEU A 14 35.779 -2.066 -2.249 1.00 0.00 C ATOM 194 CD1 LEU A 14 36.775 -3.183 -2.517 1.00 0.00 C ATOM 195 CD2 LEU A 14 34.568 -2.197 -3.159 1.00 0.00 C ATOM 0 H LEU A 14 36.064 -2.190 1.659 1.00 0.00 H new ATOM 0 HA LEU A 14 36.724 -0.462 -0.526 1.00 0.00 H new ATOM 0 HB2 LEU A 14 35.687 -2.979 -0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.260 -2.055 -0.733 1.00 0.00 H new ATOM 0 HG LEU A 14 36.271 -1.117 -2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 14 37.064 -3.168 -3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 14 37.659 -3.039 -1.895 1.00 0.00 H new ATOM 0 HD13 LEU A 14 36.317 -4.143 -2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 14 34.893 -2.202 -4.199 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.045 -3.128 -2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.896 -1.355 -2.993 1.00 0.00 H new ATOM 207 N SER A 15 33.645 -0.202 0.687 1.00 0.00 N ATOM 208 CA SER A 15 32.557 0.748 0.884 1.00 0.00 C ATOM 209 C SER A 15 33.110 2.103 1.316 1.00 0.00 C ATOM 210 O SER A 15 33.049 3.076 0.568 1.00 0.00 O ATOM 211 CB SER A 15 31.573 0.226 1.931 1.00 0.00 C ATOM 212 OG SER A 15 30.234 0.468 1.536 1.00 0.00 O ATOM 0 H SER A 15 33.434 -1.159 0.969 1.00 0.00 H new ATOM 0 HA SER A 15 32.029 0.867 -0.062 1.00 0.00 H new ATOM 0 HB2 SER A 15 31.725 -0.843 2.077 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.766 0.709 2.889 1.00 0.00 H new ATOM 0 HG SER A 15 29.624 0.124 2.221 1.00 0.00 H new ATOM 218 N GLN A 16 33.630 2.164 2.538 1.00 0.00 N ATOM 219 CA GLN A 16 34.176 3.404 3.073 1.00 0.00 C ATOM 220 C GLN A 16 34.931 4.183 1.997 1.00 0.00 C ATOM 221 O GLN A 16 34.914 5.410 1.990 1.00 0.00 O ATOM 222 CB GLN A 16 35.094 3.117 4.267 1.00 0.00 C ATOM 223 CG GLN A 16 36.563 2.972 3.900 1.00 0.00 C ATOM 224 CD GLN A 16 37.222 4.305 3.603 1.00 0.00 C ATOM 225 OE1 GLN A 16 37.855 4.406 2.438 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 37.162 5.234 4.408 1.00 0.00 N flip ATOM 0 H GLN A 16 33.684 1.369 3.175 1.00 0.00 H new ATOM 0 HA GLN A 16 33.342 4.018 3.413 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.990 3.923 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 16 34.761 2.202 4.756 1.00 0.00 H new ATOM 0 HG2 GLN A 16 37.092 2.483 4.718 1.00 0.00 H new ATOM 0 HG3 GLN A 16 36.654 2.323 3.029 1.00 0.00 H new ATOM 0 HE21 GLN A 16 36.665 5.113 5.291 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.609 6.125 4.192 1.00 0.00 H new ATOM 235 N MET A 17 35.596 3.468 1.095 1.00 0.00 N ATOM 236 CA MET A 17 36.355 4.115 0.029 1.00 0.00 C ATOM 237 C MET A 17 35.456 4.457 -1.156 1.00 0.00 C ATOM 238 O MET A 17 35.732 5.391 -1.903 1.00 0.00 O ATOM 239 CB MET A 17 37.516 3.215 -0.426 1.00 0.00 C ATOM 240 CG MET A 17 37.228 2.408 -1.686 1.00 0.00 C ATOM 241 SD MET A 17 37.610 3.319 -3.196 1.00 0.00 S ATOM 242 CE MET A 17 39.399 3.258 -3.184 1.00 0.00 C ATOM 0 H MET A 17 35.625 2.449 1.080 1.00 0.00 H new ATOM 0 HA MET A 17 36.764 5.045 0.424 1.00 0.00 H new ATOM 0 HB2 MET A 17 38.395 3.836 -0.599 1.00 0.00 H new ATOM 0 HB3 MET A 17 37.766 2.528 0.382 1.00 0.00 H new ATOM 0 HG2 MET A 17 37.811 1.487 -1.664 1.00 0.00 H new ATOM 0 HG3 MET A 17 36.177 2.120 -1.696 1.00 0.00 H new ATOM 0 HE1 MET A 17 39.798 4.263 -3.317 1.00 0.00 H new ATOM 0 HE2 MET A 17 39.743 2.854 -2.232 1.00 0.00 H new ATOM 0 HE3 MET A 17 39.747 2.619 -3.996 1.00 0.00 H new ATOM 252 N LEU A 18 34.391 3.685 -1.324 1.00 0.00 N ATOM 253 CA LEU A 18 33.458 3.887 -2.425 1.00 0.00 C ATOM 254 C LEU A 18 32.526 5.079 -2.197 1.00 0.00 C ATOM 255 O LEU A 18 32.612 6.085 -2.901 1.00 0.00 O ATOM 256 CB LEU A 18 32.629 2.620 -2.637 1.00 0.00 C ATOM 257 CG LEU A 18 32.567 2.117 -4.079 1.00 0.00 C ATOM 258 CD1 LEU A 18 32.429 3.283 -5.043 1.00 0.00 C ATOM 259 CD2 LEU A 18 33.802 1.293 -4.410 1.00 0.00 C ATOM 0 H LEU A 18 34.150 2.908 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 18 34.051 4.105 -3.313 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.038 1.828 -2.010 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.613 2.808 -2.290 1.00 0.00 H new ATOM 0 HG LEU A 18 31.690 1.478 -4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.386 2.907 -6.065 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.515 3.833 -4.820 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.287 3.947 -4.936 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.741 0.943 -5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.693 1.908 -4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.858 0.436 -3.739 1.00 0.00 H new ATOM 271 N SER A 19 31.611 4.947 -1.236 1.00 0.00 N ATOM 272 CA SER A 19 30.630 5.996 -0.944 1.00 0.00 C ATOM 273 C SER A 19 31.242 7.231 -0.281 1.00 0.00 C ATOM 274 O SER A 19 30.517 8.139 0.127 1.00 0.00 O ATOM 275 CB SER A 19 29.517 5.438 -0.056 1.00 0.00 C ATOM 276 OG SER A 19 28.276 5.428 -0.740 1.00 0.00 O ATOM 0 H SER A 19 31.528 4.121 -0.644 1.00 0.00 H new ATOM 0 HA SER A 19 30.227 6.318 -1.904 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.771 4.426 0.258 1.00 0.00 H new ATOM 0 HB3 SER A 19 29.433 6.040 0.848 1.00 0.00 H new ATOM 0 HG SER A 19 27.581 5.065 -0.152 1.00 0.00 H new ATOM 282 N MET A 20 32.563 7.288 -0.197 1.00 0.00 N ATOM 283 CA MET A 20 33.229 8.443 0.388 1.00 0.00 C ATOM 284 C MET A 20 33.747 9.353 -0.716 1.00 0.00 C ATOM 285 O MET A 20 34.508 10.286 -0.462 1.00 0.00 O ATOM 286 CB MET A 20 34.384 8.014 1.291 1.00 0.00 C ATOM 287 CG MET A 20 33.955 7.669 2.710 1.00 0.00 C ATOM 288 SD MET A 20 33.356 9.103 3.624 1.00 0.00 S ATOM 289 CE MET A 20 34.842 9.593 4.495 1.00 0.00 C ATOM 0 H MET A 20 33.191 6.554 -0.524 1.00 0.00 H new ATOM 0 HA MET A 20 32.504 8.983 0.996 1.00 0.00 H new ATOM 0 HB2 MET A 20 34.877 7.148 0.849 1.00 0.00 H new ATOM 0 HB3 MET A 20 35.121 8.816 1.329 1.00 0.00 H new ATOM 0 HG2 MET A 20 33.171 6.913 2.674 1.00 0.00 H new ATOM 0 HG3 MET A 20 34.798 7.230 3.243 1.00 0.00 H new ATOM 0 HE1 MET A 20 34.633 10.471 5.106 1.00 0.00 H new ATOM 0 HE2 MET A 20 35.175 8.776 5.135 1.00 0.00 H new ATOM 0 HE3 MET A 20 35.624 9.831 3.774 1.00 0.00 H new ATOM 299 N GLY A 21 33.339 9.063 -1.950 1.00 0.00 N ATOM 300 CA GLY A 21 33.785 9.856 -3.077 1.00 0.00 C ATOM 301 C GLY A 21 35.272 9.705 -3.302 1.00 0.00 C ATOM 302 O GLY A 21 35.963 10.672 -3.619 1.00 0.00 O ATOM 0 H GLY A 21 32.710 8.295 -2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.247 9.551 -3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 21 33.546 10.905 -2.903 1.00 0.00 H new ATOM 306 N PHE A 22 35.764 8.481 -3.135 1.00 0.00 N ATOM 307 CA PHE A 22 37.170 8.193 -3.315 1.00 0.00 C ATOM 308 C PHE A 22 37.328 6.892 -4.079 1.00 0.00 C ATOM 309 O PHE A 22 36.489 5.999 -3.978 1.00 0.00 O ATOM 310 CB PHE A 22 37.868 8.103 -1.956 1.00 0.00 C ATOM 311 CG PHE A 22 38.079 9.441 -1.303 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.431 10.549 -2.058 1.00 0.00 C ATOM 313 CD2 PHE A 22 37.925 9.591 0.066 1.00 0.00 C ATOM 314 CE1 PHE A 22 38.626 11.781 -1.460 1.00 0.00 C ATOM 315 CE2 PHE A 22 38.117 10.819 0.670 1.00 0.00 C ATOM 316 CZ PHE A 22 38.469 11.916 -0.093 1.00 0.00 C ATOM 0 H PHE A 22 35.200 7.673 -2.874 1.00 0.00 H new ATOM 0 HA PHE A 22 37.632 8.998 -3.886 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.276 7.473 -1.293 1.00 0.00 H new ATOM 0 HB3 PHE A 22 38.833 7.613 -2.083 1.00 0.00 H new ATOM 0 HD1 PHE A 22 38.555 10.449 -3.126 1.00 0.00 H new ATOM 0 HD2 PHE A 22 37.651 8.737 0.668 1.00 0.00 H new ATOM 0 HE1 PHE A 22 38.900 12.636 -2.060 1.00 0.00 H new ATOM 0 HE2 PHE A 22 37.992 10.921 1.738 1.00 0.00 H new ATOM 0 HZ PHE A 22 38.621 12.876 0.377 1.00 0.00 H new ATOM 326 N SER A 23 38.382 6.788 -4.861 1.00 0.00 N ATOM 327 CA SER A 23 38.594 5.586 -5.639 1.00 0.00 C ATOM 328 C SER A 23 40.059 5.171 -5.649 1.00 0.00 C ATOM 329 O SER A 23 40.927 5.887 -5.148 1.00 0.00 O ATOM 330 CB SER A 23 38.098 5.788 -7.072 1.00 0.00 C ATOM 331 OG SER A 23 36.698 6.009 -7.100 1.00 0.00 O ATOM 0 H SER A 23 39.095 7.509 -4.974 1.00 0.00 H new ATOM 0 HA SER A 23 38.024 4.785 -5.168 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.613 6.637 -7.522 1.00 0.00 H new ATOM 0 HB3 SER A 23 38.343 4.912 -7.672 1.00 0.00 H new ATOM 0 HG SER A 23 36.405 6.137 -8.027 1.00 0.00 H new ATOM 337 N ASP A 24 40.323 4.013 -6.241 1.00 0.00 N ATOM 338 CA ASP A 24 41.681 3.501 -6.339 1.00 0.00 C ATOM 339 C ASP A 24 42.547 4.493 -7.103 1.00 0.00 C ATOM 340 O ASP A 24 42.219 4.867 -8.230 1.00 0.00 O ATOM 341 CB ASP A 24 41.686 2.143 -7.042 1.00 0.00 C ATOM 342 CG ASP A 24 41.312 2.249 -8.507 1.00 0.00 C ATOM 343 OD1 ASP A 24 40.417 3.058 -8.835 1.00 0.00 O ATOM 344 OD2 ASP A 24 41.912 1.524 -9.327 1.00 0.00 O ATOM 0 H ASP A 24 39.614 3.412 -6.660 1.00 0.00 H new ATOM 0 HA ASP A 24 42.087 3.371 -5.336 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.676 1.695 -6.954 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.988 1.474 -6.539 1.00 0.00 H new ATOM 349 N GLU A 25 43.641 4.936 -6.490 1.00 0.00 N ATOM 350 CA GLU A 25 44.517 5.904 -7.139 1.00 0.00 C ATOM 351 C GLU A 25 45.001 5.384 -8.480 1.00 0.00 C ATOM 352 O GLU A 25 44.438 5.705 -9.527 1.00 0.00 O ATOM 353 CB GLU A 25 45.708 6.255 -6.249 1.00 0.00 C ATOM 354 CG GLU A 25 46.740 7.131 -6.938 1.00 0.00 C ATOM 355 CD GLU A 25 48.162 6.742 -6.589 1.00 0.00 C ATOM 356 OE1 GLU A 25 48.425 6.451 -5.403 1.00 0.00 O ATOM 357 OE2 GLU A 25 49.014 6.728 -7.502 1.00 0.00 O ATOM 0 H GLU A 25 43.938 4.645 -5.559 1.00 0.00 H new ATOM 0 HA GLU A 25 43.936 6.811 -7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 25 45.347 6.766 -5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.188 5.334 -5.917 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.604 7.065 -8.017 1.00 0.00 H new ATOM 0 HG3 GLU A 25 46.573 8.171 -6.658 1.00 0.00 H new ATOM 364 N GLY A 26 46.049 4.587 -8.438 1.00 0.00 N ATOM 365 CA GLY A 26 46.608 4.032 -9.653 1.00 0.00 C ATOM 366 C GLY A 26 46.422 2.529 -9.759 1.00 0.00 C ATOM 367 O GLY A 26 47.295 1.826 -10.269 1.00 0.00 O ATOM 0 H GLY A 26 46.528 4.310 -7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 26 46.141 4.512 -10.513 1.00 0.00 H new ATOM 0 HA3 GLY A 26 47.672 4.265 -9.696 1.00 0.00 H new ATOM 371 N GLY A 27 45.285 2.035 -9.282 1.00 0.00 N ATOM 372 CA GLY A 27 45.015 0.609 -9.342 1.00 0.00 C ATOM 373 C GLY A 27 45.666 -0.151 -8.203 1.00 0.00 C ATOM 374 O GLY A 27 46.100 -1.289 -8.373 1.00 0.00 O ATOM 0 H GLY A 27 44.546 2.594 -8.856 1.00 0.00 H new ATOM 0 HA2 GLY A 27 43.938 0.445 -9.316 1.00 0.00 H new ATOM 0 HA3 GLY A 27 45.375 0.213 -10.292 1.00 0.00 H new ATOM 378 N TRP A 28 45.720 0.481 -7.038 1.00 0.00 N ATOM 379 CA TRP A 28 46.310 -0.138 -5.859 1.00 0.00 C ATOM 380 C TRP A 28 45.232 -0.772 -4.984 1.00 0.00 C ATOM 381 O TRP A 28 45.476 -1.780 -4.321 1.00 0.00 O ATOM 382 CB TRP A 28 47.116 0.888 -5.055 1.00 0.00 C ATOM 383 CG TRP A 28 46.274 1.986 -4.491 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.266 3.292 -4.874 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.315 1.868 -3.443 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.348 3.994 -4.127 1.00 0.00 N ATOM 387 CE2 TRP A 28 44.750 3.137 -3.242 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.876 0.810 -2.658 1.00 0.00 C ATOM 389 CZ2 TRP A 28 43.765 3.361 -2.283 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.902 1.036 -1.712 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.358 2.302 -1.535 1.00 0.00 C ATOM 0 H TRP A 28 45.362 1.424 -6.884 1.00 0.00 H new ATOM 0 HA TRP A 28 46.988 -0.924 -6.193 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.631 0.379 -4.240 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.884 1.321 -5.696 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.888 3.715 -5.649 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.146 4.990 -4.218 1.00 0.00 H new ATOM 0 HE3 TRP A 28 45.293 -0.178 -2.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.339 4.343 -2.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.556 0.217 -1.099 1.00 0.00 H new ATOM 0 HH2 TRP A 28 42.594 2.448 -0.786 1.00 0.00 H new ATOM 402 N LEU A 29 44.037 -0.176 -4.976 1.00 0.00 N ATOM 403 CA LEU A 29 42.930 -0.691 -4.174 1.00 0.00 C ATOM 404 C LEU A 29 42.922 -2.212 -4.178 1.00 0.00 C ATOM 405 O LEU A 29 43.240 -2.839 -3.168 1.00 0.00 O ATOM 406 CB LEU A 29 41.602 -0.098 -4.662 1.00 0.00 C ATOM 407 CG LEU A 29 40.342 -0.846 -4.226 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.876 -0.332 -2.871 1.00 0.00 C ATOM 409 CD2 LEU A 29 39.235 -0.686 -5.256 1.00 0.00 C ATOM 0 H LEU A 29 43.814 0.661 -5.515 1.00 0.00 H new ATOM 0 HA LEU A 29 43.065 -0.380 -3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.533 0.931 -4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.621 -0.059 -5.751 1.00 0.00 H new ATOM 0 HG LEU A 29 40.581 -1.906 -4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.978 -0.870 -2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.661 -0.491 -2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.655 0.733 -2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 29 38.349 -1.227 -4.924 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.994 0.371 -5.370 1.00 0.00 H new ATOM 0 HD23 LEU A 29 39.568 -1.087 -6.213 1.00 0.00 H new ATOM 421 N THR A 30 42.575 -2.807 -5.303 1.00 0.00 N ATOM 422 CA THR A 30 42.551 -4.259 -5.401 1.00 0.00 C ATOM 423 C THR A 30 43.801 -4.873 -4.759 1.00 0.00 C ATOM 424 O THR A 30 43.784 -6.029 -4.336 1.00 0.00 O ATOM 425 CB THR A 30 42.451 -4.688 -6.866 1.00 0.00 C ATOM 426 OG1 THR A 30 41.195 -4.324 -7.409 1.00 0.00 O ATOM 427 CG2 THR A 30 42.624 -6.177 -7.069 1.00 0.00 C ATOM 0 H THR A 30 42.308 -2.316 -6.156 1.00 0.00 H new ATOM 0 HA THR A 30 41.675 -4.621 -4.862 1.00 0.00 H new ATOM 0 HB THR A 30 43.267 -4.173 -7.373 1.00 0.00 H new ATOM 0 HG1 THR A 30 41.150 -4.605 -8.347 1.00 0.00 H new ATOM 0 HG21 THR A 30 42.542 -6.412 -8.130 1.00 0.00 H new ATOM 0 HG22 THR A 30 43.605 -6.482 -6.705 1.00 0.00 H new ATOM 0 HG23 THR A 30 41.850 -6.712 -6.518 1.00 0.00 H new ATOM 435 N ARG A 31 44.889 -4.101 -4.710 1.00 0.00 N ATOM 436 CA ARG A 31 46.150 -4.586 -4.141 1.00 0.00 C ATOM 437 C ARG A 31 46.346 -4.187 -2.672 1.00 0.00 C ATOM 438 O ARG A 31 46.349 -5.038 -1.782 1.00 0.00 O ATOM 439 CB ARG A 31 47.326 -4.056 -4.966 1.00 0.00 C ATOM 440 CG ARG A 31 46.944 -3.636 -6.376 1.00 0.00 C ATOM 441 CD ARG A 31 48.170 -3.466 -7.258 1.00 0.00 C ATOM 442 NE ARG A 31 49.192 -4.474 -6.982 1.00 0.00 N ATOM 443 CZ ARG A 31 49.044 -5.768 -7.250 1.00 0.00 C ATOM 444 NH1 ARG A 31 47.921 -6.212 -7.797 1.00 0.00 N ATOM 445 NH2 ARG A 31 50.023 -6.620 -6.973 1.00 0.00 N ATOM 0 H ARG A 31 44.923 -3.142 -5.055 1.00 0.00 H new ATOM 0 HA ARG A 31 46.109 -5.675 -4.176 1.00 0.00 H new ATOM 0 HB2 ARG A 31 47.766 -3.203 -4.449 1.00 0.00 H new ATOM 0 HB3 ARG A 31 48.095 -4.826 -5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 31 46.281 -4.383 -6.812 1.00 0.00 H new ATOM 0 HG3 ARG A 31 46.388 -2.699 -6.340 1.00 0.00 H new ATOM 0 HD2 ARG A 31 47.874 -3.528 -8.305 1.00 0.00 H new ATOM 0 HD3 ARG A 31 48.591 -2.472 -7.105 1.00 0.00 H new ATOM 0 HE ARG A 31 50.068 -4.167 -6.560 1.00 0.00 H new ATOM 0 HH11 ARG A 31 47.167 -5.560 -8.014 1.00 0.00 H new ATOM 0 HH12 ARG A 31 47.811 -7.205 -8.001 1.00 0.00 H new ATOM 0 HH21 ARG A 31 50.890 -6.282 -6.554 1.00 0.00 H new ATOM 0 HH22 ARG A 31 49.909 -7.612 -7.179 1.00 0.00 H new ATOM 459 N LEU A 32 46.535 -2.891 -2.434 1.00 0.00 N ATOM 460 CA LEU A 32 46.765 -2.365 -1.084 1.00 0.00 C ATOM 461 C LEU A 32 45.853 -3.019 -0.046 1.00 0.00 C ATOM 462 O LEU A 32 46.325 -3.645 0.902 1.00 0.00 O ATOM 463 CB LEU A 32 46.552 -0.850 -1.083 1.00 0.00 C ATOM 464 CG LEU A 32 47.274 -0.067 0.010 1.00 0.00 C ATOM 465 CD1 LEU A 32 46.649 -0.344 1.363 1.00 0.00 C ATOM 466 CD2 LEU A 32 48.756 -0.397 0.009 1.00 0.00 C ATOM 0 H LEU A 32 46.534 -2.178 -3.163 1.00 0.00 H new ATOM 0 HA LEU A 32 47.793 -2.600 -0.807 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.869 -0.459 -2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 32 45.483 -0.655 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 32 47.168 0.998 -0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 32 47.177 0.223 2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.601 -0.045 1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 32 46.720 -1.409 1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.256 0.170 0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 32 48.891 -1.463 0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 32 49.186 -0.135 -0.957 1.00 0.00 H new ATOM 478 N LEU A 33 44.549 -2.858 -0.229 1.00 0.00 N ATOM 479 CA LEU A 33 43.565 -3.420 0.693 1.00 0.00 C ATOM 480 C LEU A 33 43.822 -4.907 0.940 1.00 0.00 C ATOM 481 O LEU A 33 44.196 -5.315 2.041 1.00 0.00 O ATOM 482 CB LEU A 33 42.154 -3.222 0.134 1.00 0.00 C ATOM 483 CG LEU A 33 41.723 -1.763 -0.037 1.00 0.00 C ATOM 484 CD1 LEU A 33 40.224 -1.674 -0.279 1.00 0.00 C ATOM 485 CD2 LEU A 33 42.117 -0.944 1.183 1.00 0.00 C ATOM 0 H LEU A 33 44.145 -2.341 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 33 43.657 -2.897 1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 33 42.090 -3.719 -0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.445 -3.719 0.796 1.00 0.00 H new ATOM 0 HG LEU A 33 42.236 -1.352 -0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 33 39.936 -0.629 -0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 33 39.968 -2.226 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 33 39.692 -2.102 0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 33 41.803 0.090 1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 33 41.632 -1.354 2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 33 43.199 -0.980 1.312 1.00 0.00 H new ATOM 497 N GLN A 34 43.609 -5.705 -0.098 1.00 0.00 N ATOM 498 CA GLN A 34 43.796 -7.156 -0.042 1.00 0.00 C ATOM 499 C GLN A 34 44.945 -7.582 0.880 1.00 0.00 C ATOM 500 O GLN A 34 44.924 -8.683 1.431 1.00 0.00 O ATOM 501 CB GLN A 34 44.061 -7.677 -1.448 1.00 0.00 C ATOM 502 CG GLN A 34 42.823 -7.717 -2.330 1.00 0.00 C ATOM 503 CD GLN A 34 41.896 -8.867 -1.988 1.00 0.00 C ATOM 504 OE1 GLN A 34 40.697 -8.541 -1.522 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 42.254 -10.035 -2.143 1.00 0.00 N flip ATOM 0 H GLN A 34 43.300 -5.366 -1.009 1.00 0.00 H new ATOM 0 HA GLN A 34 42.882 -7.582 0.372 1.00 0.00 H new ATOM 0 HB2 GLN A 34 44.814 -7.048 -1.923 1.00 0.00 H new ATOM 0 HB3 GLN A 34 44.481 -8.681 -1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 34 42.281 -6.777 -2.230 1.00 0.00 H new ATOM 0 HG3 GLN A 34 43.128 -7.800 -3.373 1.00 0.00 H new ATOM 0 HE21 GLN A 34 43.186 -10.239 -2.504 1.00 0.00 H new ATOM 0 HE22 GLN A 34 41.619 -10.798 -1.910 1.00 0.00 H new ATOM 514 N THR A 35 45.939 -6.718 1.052 1.00 0.00 N ATOM 515 CA THR A 35 47.072 -7.041 1.917 1.00 0.00 C ATOM 516 C THR A 35 46.673 -6.886 3.380 1.00 0.00 C ATOM 517 O THR A 35 46.632 -7.857 4.136 1.00 0.00 O ATOM 518 CB THR A 35 48.263 -6.137 1.595 1.00 0.00 C ATOM 519 OG1 THR A 35 47.994 -5.341 0.455 1.00 0.00 O ATOM 520 CG2 THR A 35 49.542 -6.903 1.330 1.00 0.00 C ATOM 0 H THR A 35 45.986 -5.799 0.611 1.00 0.00 H new ATOM 0 HA THR A 35 47.364 -8.076 1.739 1.00 0.00 H new ATOM 0 HB THR A 35 48.406 -5.520 2.482 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.699 -4.451 0.740 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.347 -6.202 1.108 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.804 -7.489 2.211 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.397 -7.570 0.480 1.00 0.00 H new ATOM 528 N LYS A 36 46.380 -5.653 3.760 1.00 0.00 N ATOM 529 CA LYS A 36 45.977 -5.322 5.127 1.00 0.00 C ATOM 530 C LYS A 36 44.564 -5.823 5.449 1.00 0.00 C ATOM 531 O LYS A 36 43.786 -5.122 6.097 1.00 0.00 O ATOM 532 CB LYS A 36 46.062 -3.814 5.349 1.00 0.00 C ATOM 533 CG LYS A 36 47.455 -3.251 5.131 1.00 0.00 C ATOM 534 CD LYS A 36 47.535 -2.449 3.843 1.00 0.00 C ATOM 535 CE LYS A 36 48.926 -1.875 3.634 1.00 0.00 C ATOM 536 NZ LYS A 36 49.636 -2.535 2.506 1.00 0.00 N ATOM 0 H LYS A 36 46.413 -4.849 3.133 1.00 0.00 H new ATOM 0 HA LYS A 36 46.666 -5.829 5.802 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.367 -3.315 4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.740 -3.585 6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 36 47.728 -2.616 5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 36 48.177 -4.067 5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.272 -3.086 2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.806 -1.639 3.871 1.00 0.00 H new ATOM 0 HE2 LYS A 36 48.851 -0.805 3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 36 49.508 -1.993 4.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.268 -1.850 2.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 50.196 -3.333 2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 48.941 -2.884 1.815 1.00 0.00 H new ATOM 550 N ASN A 37 44.233 -7.036 5.000 1.00 0.00 N ATOM 551 CA ASN A 37 42.916 -7.611 5.251 1.00 0.00 C ATOM 552 C ASN A 37 41.822 -6.595 4.951 1.00 0.00 C ATOM 553 O ASN A 37 40.890 -6.417 5.736 1.00 0.00 O ATOM 554 CB ASN A 37 42.808 -8.091 6.701 1.00 0.00 C ATOM 555 CG ASN A 37 43.534 -7.180 7.671 1.00 0.00 C ATOM 556 OD1 ASN A 37 44.764 -7.169 7.730 1.00 0.00 O ATOM 557 ND2 ASN A 37 42.775 -6.408 8.440 1.00 0.00 N ATOM 0 H ASN A 37 44.859 -7.635 4.462 1.00 0.00 H new ATOM 0 HA ASN A 37 42.786 -8.467 4.589 1.00 0.00 H new ATOM 0 HB2 ASN A 37 41.757 -8.152 6.983 1.00 0.00 H new ATOM 0 HB3 ASN A 37 43.217 -9.098 6.778 1.00 0.00 H new ATOM 0 HD21 ASN A 37 43.208 -5.774 9.112 1.00 0.00 H new ATOM 0 HD22 ASN A 37 41.759 -6.449 8.359 1.00 0.00 H new ATOM 564 N TYR A 38 41.948 -5.926 3.811 1.00 0.00 N ATOM 565 CA TYR A 38 40.977 -4.921 3.402 1.00 0.00 C ATOM 566 C TYR A 38 40.991 -3.739 4.363 1.00 0.00 C ATOM 567 O TYR A 38 39.991 -3.463 5.026 1.00 0.00 O ATOM 568 CB TYR A 38 39.566 -5.517 3.361 1.00 0.00 C ATOM 569 CG TYR A 38 39.466 -6.838 2.632 1.00 0.00 C ATOM 570 CD1 TYR A 38 39.767 -8.031 3.277 1.00 0.00 C ATOM 571 CD2 TYR A 38 39.060 -6.894 1.304 1.00 0.00 C ATOM 572 CE1 TYR A 38 39.669 -9.241 2.619 1.00 0.00 C ATOM 573 CE2 TYR A 38 38.959 -8.101 0.641 1.00 0.00 C ATOM 574 CZ TYR A 38 39.265 -9.272 1.303 1.00 0.00 C ATOM 575 OH TYR A 38 39.167 -10.476 0.644 1.00 0.00 O ATOM 0 H TYR A 38 42.715 -6.063 3.153 1.00 0.00 H new ATOM 0 HA TYR A 38 41.253 -4.579 2.404 1.00 0.00 H new ATOM 0 HB2 TYR A 38 39.212 -5.652 4.383 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.896 -4.801 2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 38 40.083 -8.012 4.310 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.820 -5.979 0.783 1.00 0.00 H new ATOM 0 HE1 TYR A 38 39.908 -10.159 3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 38 38.642 -8.128 -0.391 1.00 0.00 H new ATOM 0 HH TYR A 38 39.182 -11.208 1.296 1.00 0.00 H new ATOM 585 N ASP A 39 42.126 -3.050 4.457 1.00 0.00 N ATOM 586 CA ASP A 39 42.238 -1.911 5.365 1.00 0.00 C ATOM 587 C ASP A 39 42.531 -0.634 4.611 1.00 0.00 C ATOM 588 O ASP A 39 43.502 -0.549 3.859 1.00 0.00 O ATOM 589 CB ASP A 39 43.325 -2.159 6.411 1.00 0.00 C ATOM 590 CG ASP A 39 42.770 -2.759 7.688 1.00 0.00 C ATOM 591 OD1 ASP A 39 41.672 -2.337 8.113 1.00 0.00 O ATOM 592 OD2 ASP A 39 43.431 -3.648 8.264 1.00 0.00 O ATOM 0 H ASP A 39 42.971 -3.256 3.924 1.00 0.00 H new ATOM 0 HA ASP A 39 41.279 -1.799 5.870 1.00 0.00 H new ATOM 0 HB2 ASP A 39 44.079 -2.828 5.996 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.825 -1.218 6.642 1.00 0.00 H new ATOM 597 N ILE A 40 41.681 0.365 4.816 1.00 0.00 N ATOM 598 CA ILE A 40 41.852 1.631 4.156 1.00 0.00 C ATOM 599 C ILE A 40 42.859 2.466 4.908 1.00 0.00 C ATOM 600 O ILE A 40 43.286 3.520 4.442 1.00 0.00 O ATOM 601 CB ILE A 40 40.526 2.412 4.039 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.984 2.755 5.430 1.00 0.00 C ATOM 603 CG2 ILE A 40 39.507 1.616 3.238 1.00 0.00 C ATOM 604 CD1 ILE A 40 39.125 1.668 6.042 1.00 0.00 C ATOM 0 H ILE A 40 40.872 0.313 5.435 1.00 0.00 H new ATOM 0 HA ILE A 40 42.208 1.426 3.146 1.00 0.00 H new ATOM 0 HB ILE A 40 40.717 3.345 3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.823 2.959 6.095 1.00 0.00 H new ATOM 0 HG13 ILE A 40 39.399 3.672 5.365 1.00 0.00 H new ATOM 0 HG21 ILE A 40 38.578 2.182 3.166 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.897 1.429 2.237 1.00 0.00 H new ATOM 0 HG23 ILE A 40 39.315 0.666 3.736 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.780 1.987 7.026 1.00 0.00 H new ATOM 0 HD12 ILE A 40 38.265 1.479 5.400 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.711 0.754 6.142 1.00 0.00 H new ATOM 616 N GLY A 41 43.254 1.973 6.076 1.00 0.00 N ATOM 617 CA GLY A 41 44.224 2.677 6.858 1.00 0.00 C ATOM 618 C GLY A 41 45.374 3.114 5.996 1.00 0.00 C ATOM 619 O GLY A 41 45.996 4.153 6.219 1.00 0.00 O ATOM 0 H GLY A 41 42.916 1.102 6.485 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.762 3.546 7.326 1.00 0.00 H new ATOM 0 HA3 GLY A 41 44.587 2.037 7.662 1.00 0.00 H new ATOM 623 N ALA A 42 45.608 2.318 4.970 1.00 0.00 N ATOM 624 CA ALA A 42 46.639 2.592 3.992 1.00 0.00 C ATOM 625 C ALA A 42 45.996 3.202 2.767 1.00 0.00 C ATOM 626 O ALA A 42 46.561 4.081 2.116 1.00 0.00 O ATOM 627 CB ALA A 42 47.402 1.325 3.638 1.00 0.00 C ATOM 0 H ALA A 42 45.085 1.460 4.792 1.00 0.00 H new ATOM 0 HA ALA A 42 47.361 3.295 4.409 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.171 1.557 2.901 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.870 0.919 4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.713 0.589 3.223 1.00 0.00 H new ATOM 633 N ALA A 43 44.792 2.730 2.471 1.00 0.00 N ATOM 634 CA ALA A 43 44.040 3.230 1.328 1.00 0.00 C ATOM 635 C ALA A 43 44.119 4.743 1.256 1.00 0.00 C ATOM 636 O ALA A 43 44.165 5.331 0.176 1.00 0.00 O ATOM 637 CB ALA A 43 42.584 2.816 1.428 1.00 0.00 C ATOM 0 H ALA A 43 44.316 2.003 3.005 1.00 0.00 H new ATOM 0 HA ALA A 43 44.479 2.802 0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 43 42.037 3.198 0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.516 1.728 1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 43 42.152 3.224 2.342 1.00 0.00 H new ATOM 643 N LEU A 44 44.114 5.362 2.426 1.00 0.00 N ATOM 644 CA LEU A 44 44.162 6.808 2.529 1.00 0.00 C ATOM 645 C LEU A 44 45.469 7.367 1.985 1.00 0.00 C ATOM 646 O LEU A 44 45.472 8.114 1.009 1.00 0.00 O ATOM 647 CB LEU A 44 43.967 7.238 3.988 1.00 0.00 C ATOM 648 CG LEU A 44 42.515 7.246 4.481 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.762 6.015 3.988 1.00 0.00 C ATOM 650 CD2 LEU A 44 42.473 7.318 6.000 1.00 0.00 C ATOM 0 H LEU A 44 44.077 4.879 3.323 1.00 0.00 H new ATOM 0 HA LEU A 44 43.352 7.213 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 44 44.546 6.571 4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 44 44.381 8.238 4.113 1.00 0.00 H new ATOM 0 HG LEU A 44 42.024 8.129 4.073 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.735 6.046 4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.760 6.002 2.898 1.00 0.00 H new ATOM 0 HD13 LEU A 44 42.252 5.115 4.361 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.436 7.323 6.335 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.986 6.453 6.420 1.00 0.00 H new ATOM 0 HD23 LEU A 44 42.967 8.230 6.335 1.00 0.00 H new ATOM 662 N ASP A 45 46.573 7.008 2.623 1.00 0.00 N ATOM 663 CA ASP A 45 47.892 7.488 2.212 1.00 0.00 C ATOM 664 C ASP A 45 48.043 7.576 0.690 1.00 0.00 C ATOM 665 O ASP A 45 48.871 8.339 0.192 1.00 0.00 O ATOM 666 CB ASP A 45 48.979 6.576 2.783 1.00 0.00 C ATOM 667 CG ASP A 45 50.328 6.806 2.130 1.00 0.00 C ATOM 668 OD1 ASP A 45 50.517 6.349 0.983 1.00 0.00 O ATOM 669 OD2 ASP A 45 51.196 7.441 2.765 1.00 0.00 O ATOM 0 H ASP A 45 46.586 6.384 3.430 1.00 0.00 H new ATOM 0 HA ASP A 45 48.000 8.498 2.607 1.00 0.00 H new ATOM 0 HB2 ASP A 45 49.064 6.745 3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.685 5.535 2.647 1.00 0.00 H new ATOM 674 N THR A 46 47.281 6.774 -0.049 1.00 0.00 N ATOM 675 CA THR A 46 47.397 6.761 -1.508 1.00 0.00 C ATOM 676 C THR A 46 46.434 7.726 -2.214 1.00 0.00 C ATOM 677 O THR A 46 46.868 8.557 -3.011 1.00 0.00 O ATOM 678 CB THR A 46 47.196 5.345 -2.042 1.00 0.00 C ATOM 679 OG1 THR A 46 46.110 4.713 -1.392 1.00 0.00 O ATOM 680 CG2 THR A 46 48.418 4.468 -1.868 1.00 0.00 C ATOM 0 H THR A 46 46.585 6.132 0.330 1.00 0.00 H new ATOM 0 HA THR A 46 48.405 7.110 -1.733 1.00 0.00 H new ATOM 0 HB THR A 46 46.999 5.459 -3.108 1.00 0.00 H new ATOM 0 HG1 THR A 46 45.354 4.642 -2.012 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.213 3.475 -2.267 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.260 4.907 -2.403 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.662 4.390 -0.809 1.00 0.00 H new ATOM 688 N ILE A 47 45.136 7.615 -1.940 1.00 0.00 N ATOM 689 CA ILE A 47 44.160 8.484 -2.583 1.00 0.00 C ATOM 690 C ILE A 47 43.304 9.160 -1.537 1.00 0.00 C ATOM 691 O ILE A 47 43.115 10.375 -1.565 1.00 0.00 O ATOM 692 CB ILE A 47 43.271 7.727 -3.606 1.00 0.00 C ATOM 693 CG1 ILE A 47 41.993 8.518 -3.900 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.931 6.330 -3.115 1.00 0.00 C ATOM 695 CD1 ILE A 47 40.923 8.361 -2.841 1.00 0.00 C ATOM 0 H ILE A 47 44.742 6.940 -1.285 1.00 0.00 H new ATOM 0 HA ILE A 47 44.714 9.237 -3.144 1.00 0.00 H new ATOM 0 HB ILE A 47 43.839 7.628 -4.531 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.244 9.574 -3.996 1.00 0.00 H new ATOM 0 HG13 ILE A 47 41.591 8.197 -4.861 1.00 0.00 H new ATOM 0 HG21 ILE A 47 42.308 5.826 -3.854 1.00 0.00 H new ATOM 0 HG22 ILE A 47 43.850 5.762 -2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.391 6.398 -2.170 1.00 0.00 H new ATOM 0 HD11 ILE A 47 40.048 8.950 -3.117 1.00 0.00 H new ATOM 0 HD12 ILE A 47 40.643 7.311 -2.760 1.00 0.00 H new ATOM 0 HD13 ILE A 47 41.306 8.709 -1.882 1.00 0.00 H new ATOM 707 N GLN A 48 42.828 8.378 -0.581 1.00 0.00 N ATOM 708 CA GLN A 48 42.047 8.948 0.492 1.00 0.00 C ATOM 709 C GLN A 48 43.016 9.664 1.413 1.00 0.00 C ATOM 710 O GLN A 48 43.280 9.213 2.524 1.00 0.00 O ATOM 711 CB GLN A 48 41.221 7.904 1.273 1.00 0.00 C ATOM 712 CG GLN A 48 41.031 6.564 0.571 1.00 0.00 C ATOM 713 CD GLN A 48 39.662 6.428 -0.062 1.00 0.00 C ATOM 714 OE1 GLN A 48 38.661 6.890 0.486 1.00 0.00 O ATOM 715 NE2 GLN A 48 39.612 5.788 -1.225 1.00 0.00 N ATOM 0 H GLN A 48 42.967 7.369 -0.530 1.00 0.00 H new ATOM 0 HA GLN A 48 41.311 9.632 0.069 1.00 0.00 H new ATOM 0 HB2 GLN A 48 41.705 7.727 2.233 1.00 0.00 H new ATOM 0 HB3 GLN A 48 40.239 8.327 1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 48 41.796 6.449 -0.197 1.00 0.00 H new ATOM 0 HG3 GLN A 48 41.177 5.757 1.290 1.00 0.00 H new ATOM 0 HE21 GLN A 48 40.467 5.421 -1.643 1.00 0.00 H new ATOM 0 HE22 GLN A 48 38.718 5.663 -1.700 1.00 0.00 H new ATOM 724 N TYR A 49 43.550 10.782 0.906 1.00 0.00 N ATOM 725 CA TYR A 49 44.513 11.613 1.632 1.00 0.00 C ATOM 726 C TYR A 49 45.944 11.351 1.163 1.00 0.00 C ATOM 727 O TYR A 49 46.355 10.207 0.992 1.00 0.00 O ATOM 728 CB TYR A 49 44.408 11.381 3.137 1.00 0.00 C ATOM 729 CG TYR A 49 42.987 11.418 3.657 1.00 0.00 C ATOM 730 CD1 TYR A 49 41.939 11.813 2.836 1.00 0.00 C ATOM 731 CD2 TYR A 49 42.690 11.030 4.956 1.00 0.00 C ATOM 732 CE1 TYR A 49 40.640 11.823 3.293 1.00 0.00 C ATOM 733 CE2 TYR A 49 41.391 11.034 5.422 1.00 0.00 C ATOM 734 CZ TYR A 49 40.367 11.431 4.586 1.00 0.00 C ATOM 735 OH TYR A 49 39.071 11.438 5.046 1.00 0.00 O ATOM 0 H TYR A 49 43.324 11.136 -0.024 1.00 0.00 H new ATOM 0 HA TYR A 49 44.268 12.653 1.418 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.850 10.414 3.379 1.00 0.00 H new ATOM 0 HB3 TYR A 49 44.996 12.139 3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 49 42.146 12.118 1.821 1.00 0.00 H new ATOM 0 HD2 TYR A 49 43.489 10.720 5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 49 39.838 12.137 2.641 1.00 0.00 H new ATOM 0 HE2 TYR A 49 41.177 10.728 6.435 1.00 0.00 H new ATOM 0 HH TYR A 49 39.053 11.133 5.977 1.00 0.00 H new