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 Single : A 13 SER OG : rot 106:sc= -5.07! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -5.67! C(o=-8.5!,f=-5.7!) USER MOD Single : A 17 MET CE :methyl -111:sc= -9.87! (180deg=-15.4!) 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= -0.0271 USER MOD Single : A 34 GLN :FLIP amide:sc= -2.78 F(o=-5.6!,f=-2.8) USER MOD Single : A 35 THR OG1 : rot 71:sc= 1.21 USER MOD Single : A 36 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.091) USER MOD Single : A 37 ASN : amide:sc= -5.04! C(o=-5!,f=-6.3!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 86:sc= 1.63 USER MOD Single : A 48 GLN : amide:sc= -2.79 X(o=-2.8,f=-3.2!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 28.895 -6.585 3.647 1.00 0.00 N ATOM 75 CA ASP A 7 29.455 -7.087 4.893 1.00 0.00 C ATOM 76 C ASP A 7 30.567 -6.180 5.405 1.00 0.00 C ATOM 77 O ASP A 7 31.208 -5.469 4.632 1.00 0.00 O ATOM 78 CB ASP A 7 29.986 -8.507 4.693 1.00 0.00 C ATOM 79 CG ASP A 7 31.379 -8.530 4.097 1.00 0.00 C ATOM 80 OD1 ASP A 7 31.819 -7.484 3.577 1.00 0.00 O ATOM 81 OD2 ASP A 7 32.028 -9.596 4.150 1.00 0.00 O ATOM 0 HA ASP A 7 28.661 -7.100 5.640 1.00 0.00 H new ATOM 0 HB2 ASP A 7 29.997 -9.025 5.652 1.00 0.00 H new ATOM 0 HB3 ASP A 7 29.307 -9.056 4.041 1.00 0.00 H new ATOM 86 N PRO A 8 30.811 -6.203 6.726 1.00 0.00 N ATOM 87 CA PRO A 8 31.854 -5.389 7.368 1.00 0.00 C ATOM 88 C PRO A 8 33.203 -5.434 6.639 1.00 0.00 C ATOM 89 O PRO A 8 34.096 -4.637 6.928 1.00 0.00 O ATOM 90 CB PRO A 8 31.981 -6.023 8.754 1.00 0.00 C ATOM 91 CG PRO A 8 30.633 -6.595 9.031 1.00 0.00 C ATOM 92 CD PRO A 8 30.081 -7.034 7.700 1.00 0.00 C ATOM 0 HA PRO A 8 31.586 -4.333 7.374 1.00 0.00 H new ATOM 0 HB2 PRO A 8 32.750 -6.796 8.768 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.259 -5.283 9.504 1.00 0.00 H new ATOM 0 HG2 PRO A 8 30.701 -7.436 9.721 1.00 0.00 H new ATOM 0 HG3 PRO A 8 29.984 -5.853 9.496 1.00 0.00 H new ATOM 0 HD2 PRO A 8 30.252 -8.097 7.527 1.00 0.00 H new ATOM 0 HD3 PRO A 8 29.005 -6.870 7.639 1.00 0.00 H new ATOM 100 N ARG A 9 33.340 -6.352 5.685 1.00 0.00 N ATOM 101 CA ARG A 9 34.570 -6.470 4.917 1.00 0.00 C ATOM 102 C ARG A 9 34.641 -5.380 3.849 1.00 0.00 C ATOM 103 O ARG A 9 35.516 -4.515 3.884 1.00 0.00 O ATOM 104 CB ARG A 9 34.661 -7.848 4.258 1.00 0.00 C ATOM 105 CG ARG A 9 35.645 -8.786 4.938 1.00 0.00 C ATOM 106 CD ARG A 9 35.514 -10.208 4.414 1.00 0.00 C ATOM 107 NE ARG A 9 36.803 -10.890 4.344 1.00 0.00 N ATOM 108 CZ ARG A 9 36.935 -12.205 4.195 1.00 0.00 C ATOM 109 NH1 ARG A 9 35.859 -12.976 4.103 1.00 0.00 N ATOM 110 NH2 ARG A 9 38.142 -12.750 4.141 1.00 0.00 N ATOM 0 H ARG A 9 32.615 -7.022 5.428 1.00 0.00 H new ATOM 0 HA ARG A 9 35.410 -6.350 5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 9 33.673 -8.308 4.260 1.00 0.00 H new ATOM 0 HB3 ARG A 9 34.952 -7.724 3.215 1.00 0.00 H new ATOM 0 HG2 ARG A 9 36.662 -8.429 4.774 1.00 0.00 H new ATOM 0 HG3 ARG A 9 35.473 -8.777 6.014 1.00 0.00 H new ATOM 0 HD2 ARG A 9 34.841 -10.771 5.061 1.00 0.00 H new ATOM 0 HD3 ARG A 9 35.061 -10.188 3.423 1.00 0.00 H new ATOM 0 HE ARG A 9 37.650 -10.326 4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 9 34.929 -12.560 4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 9 35.962 -13.984 3.989 1.00 0.00 H new ATOM 0 HH21 ARG A 9 38.971 -12.161 4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 9 38.241 -13.759 4.027 1.00 0.00 H new ATOM 124 N LEU A 10 33.708 -5.430 2.901 1.00 0.00 N ATOM 125 CA LEU A 10 33.649 -4.457 1.820 1.00 0.00 C ATOM 126 C LEU A 10 32.597 -3.385 2.094 1.00 0.00 C ATOM 127 O LEU A 10 32.528 -2.375 1.398 1.00 0.00 O ATOM 128 CB LEU A 10 33.382 -5.158 0.487 1.00 0.00 C ATOM 129 CG LEU A 10 34.505 -6.088 0.006 1.00 0.00 C ATOM 130 CD1 LEU A 10 34.689 -5.973 -1.498 1.00 0.00 C ATOM 131 CD2 LEU A 10 35.815 -5.777 0.721 1.00 0.00 C ATOM 0 H LEU A 10 32.978 -6.141 2.863 1.00 0.00 H new ATOM 0 HA LEU A 10 34.616 -3.958 1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.464 -5.738 0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 10 33.207 -4.400 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 10 34.217 -7.112 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 10 35.489 -6.640 -1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.762 -6.251 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 10 34.948 -4.946 -1.755 1.00 0.00 H new ATOM 0 HD21 LEU A 10 36.594 -6.450 0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 10 36.104 -4.746 0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.685 -5.913 1.795 1.00 0.00 H new ATOM 143 N ILE A 11 31.793 -3.598 3.129 1.00 0.00 N ATOM 144 CA ILE A 11 30.773 -2.622 3.496 1.00 0.00 C ATOM 145 C ILE A 11 31.402 -1.532 4.340 1.00 0.00 C ATOM 146 O ILE A 11 31.056 -0.355 4.237 1.00 0.00 O ATOM 147 CB ILE A 11 29.599 -3.250 4.275 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.369 -2.346 4.180 1.00 0.00 C ATOM 149 CG2 ILE A 11 29.978 -3.479 5.732 1.00 0.00 C ATOM 150 CD1 ILE A 11 27.208 -2.804 5.039 1.00 0.00 C ATOM 0 H ILE A 11 31.826 -4.427 3.723 1.00 0.00 H new ATOM 0 HA ILE A 11 30.369 -2.214 2.569 1.00 0.00 H new ATOM 0 HB ILE A 11 29.364 -4.217 3.830 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.649 -1.334 4.473 1.00 0.00 H new ATOM 0 HG13 ILE A 11 28.044 -2.298 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 11 29.135 -3.922 6.262 1.00 0.00 H new ATOM 0 HG22 ILE A 11 30.834 -4.152 5.784 1.00 0.00 H new ATOM 0 HG23 ILE A 11 30.237 -2.527 6.195 1.00 0.00 H new ATOM 0 HD11 ILE A 11 26.373 -2.114 4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 11 26.900 -3.803 4.732 1.00 0.00 H new ATOM 0 HD13 ILE A 11 27.515 -2.824 6.085 1.00 0.00 H new ATOM 162 N GLU A 12 32.348 -1.948 5.161 1.00 0.00 N ATOM 163 CA GLU A 12 33.069 -1.031 6.024 1.00 0.00 C ATOM 164 C GLU A 12 34.198 -0.367 5.245 1.00 0.00 C ATOM 165 O GLU A 12 34.230 0.851 5.090 1.00 0.00 O ATOM 166 CB GLU A 12 33.632 -1.774 7.237 1.00 0.00 C ATOM 167 CG GLU A 12 33.836 -0.889 8.455 1.00 0.00 C ATOM 168 CD GLU A 12 32.528 -0.476 9.100 1.00 0.00 C ATOM 169 OE1 GLU A 12 31.585 -0.125 8.361 1.00 0.00 O ATOM 170 OE2 GLU A 12 32.446 -0.503 10.347 1.00 0.00 O ATOM 0 H GLU A 12 32.637 -2.922 5.249 1.00 0.00 H new ATOM 0 HA GLU A 12 32.380 -0.263 6.376 1.00 0.00 H new ATOM 0 HB2 GLU A 12 32.956 -2.588 7.499 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.585 -2.227 6.964 1.00 0.00 H new ATOM 0 HG2 GLU A 12 34.446 -1.419 9.186 1.00 0.00 H new ATOM 0 HG3 GLU A 12 34.391 0.003 8.163 1.00 0.00 H new ATOM 177 N SER A 13 35.138 -1.184 4.787 1.00 0.00 N ATOM 178 CA SER A 13 36.298 -0.692 4.052 1.00 0.00 C ATOM 179 C SER A 13 35.970 -0.271 2.616 1.00 0.00 C ATOM 180 O SER A 13 36.378 0.807 2.182 1.00 0.00 O ATOM 181 CB SER A 13 37.385 -1.764 4.041 1.00 0.00 C ATOM 182 OG SER A 13 38.642 -1.220 3.678 1.00 0.00 O ATOM 0 H SER A 13 35.120 -2.196 4.912 1.00 0.00 H new ATOM 0 HA SER A 13 36.646 0.203 4.568 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.456 -2.223 5.027 1.00 0.00 H new ATOM 0 HB3 SER A 13 37.113 -2.554 3.341 1.00 0.00 H new ATOM 0 HG SER A 13 39.212 -1.155 4.472 1.00 0.00 H new ATOM 188 N LEU A 14 35.258 -1.112 1.868 1.00 0.00 N ATOM 189 CA LEU A 14 34.934 -0.777 0.480 1.00 0.00 C ATOM 190 C LEU A 14 33.923 0.356 0.423 1.00 0.00 C ATOM 191 O LEU A 14 34.228 1.448 -0.055 1.00 0.00 O ATOM 192 CB LEU A 14 34.407 -1.996 -0.280 1.00 0.00 C ATOM 193 CG LEU A 14 35.084 -2.261 -1.626 1.00 0.00 C ATOM 194 CD1 LEU A 14 34.867 -1.090 -2.571 1.00 0.00 C ATOM 195 CD2 LEU A 14 36.569 -2.524 -1.430 1.00 0.00 C ATOM 0 H LEU A 14 34.900 -2.012 2.189 1.00 0.00 H new ATOM 0 HA LEU A 14 35.855 -0.450 -0.003 1.00 0.00 H new ATOM 0 HB2 LEU A 14 34.527 -2.878 0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.338 -1.867 -0.447 1.00 0.00 H new ATOM 0 HG LEU A 14 34.634 -3.148 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 14 35.355 -1.296 -3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.799 -0.947 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 14 35.291 -0.186 -2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 14 37.036 -2.711 -2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 14 37.034 -1.655 -0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 14 36.703 -3.395 -0.788 1.00 0.00 H new ATOM 207 N SER A 15 32.722 0.103 0.917 1.00 0.00 N ATOM 208 CA SER A 15 31.691 1.127 0.918 1.00 0.00 C ATOM 209 C SER A 15 32.297 2.466 1.317 1.00 0.00 C ATOM 210 O SER A 15 32.353 3.393 0.512 1.00 0.00 O ATOM 211 CB SER A 15 30.555 0.753 1.872 1.00 0.00 C ATOM 212 OG SER A 15 29.294 0.908 1.245 1.00 0.00 O ATOM 0 H SER A 15 32.439 -0.791 1.318 1.00 0.00 H new ATOM 0 HA SER A 15 31.277 1.206 -0.087 1.00 0.00 H new ATOM 0 HB2 SER A 15 30.677 -0.279 2.202 1.00 0.00 H new ATOM 0 HB3 SER A 15 30.602 1.380 2.763 1.00 0.00 H new ATOM 0 HG SER A 15 28.584 0.661 1.874 1.00 0.00 H new ATOM 218 N GLN A 16 32.756 2.564 2.562 1.00 0.00 N ATOM 219 CA GLN A 16 33.358 3.796 3.046 1.00 0.00 C ATOM 220 C GLN A 16 34.307 4.359 1.999 1.00 0.00 C ATOM 221 O GLN A 16 34.382 5.571 1.804 1.00 0.00 O ATOM 222 CB GLN A 16 34.101 3.558 4.360 1.00 0.00 C ATOM 223 CG GLN A 16 35.538 3.102 4.176 1.00 0.00 C ATOM 224 CD GLN A 16 36.510 4.264 4.115 1.00 0.00 C ATOM 225 OE1 GLN A 16 37.229 4.378 3.003 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 36.611 5.053 5.055 1.00 0.00 N flip ATOM 0 H GLN A 16 32.722 1.809 3.247 1.00 0.00 H new ATOM 0 HA GLN A 16 32.563 4.519 3.230 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.093 4.479 4.943 1.00 0.00 H new ATOM 0 HB3 GLN A 16 33.563 2.809 4.941 1.00 0.00 H new ATOM 0 HG2 GLN A 16 35.815 2.443 4.999 1.00 0.00 H new ATOM 0 HG3 GLN A 16 35.616 2.518 3.259 1.00 0.00 H new ATOM 0 HE21 GLN A 16 36.039 4.927 5.890 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.267 5.832 4.999 1.00 0.00 H new ATOM 235 N MET A 17 35.020 3.473 1.313 1.00 0.00 N ATOM 236 CA MET A 17 35.946 3.897 0.276 1.00 0.00 C ATOM 237 C MET A 17 35.183 4.600 -0.838 1.00 0.00 C ATOM 238 O MET A 17 35.646 5.602 -1.383 1.00 0.00 O ATOM 239 CB MET A 17 36.725 2.703 -0.281 1.00 0.00 C ATOM 240 CG MET A 17 38.188 2.688 0.132 1.00 0.00 C ATOM 241 SD MET A 17 39.308 2.539 -1.273 1.00 0.00 S ATOM 242 CE MET A 17 38.692 3.839 -2.341 1.00 0.00 C ATOM 0 H MET A 17 34.974 2.464 1.456 1.00 0.00 H new ATOM 0 HA MET A 17 36.663 4.592 0.712 1.00 0.00 H new ATOM 0 HB2 MET A 17 36.251 1.781 0.056 1.00 0.00 H new ATOM 0 HB3 MET A 17 36.663 2.714 -1.369 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.416 3.604 0.678 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.359 1.858 0.817 1.00 0.00 H new ATOM 0 HE1 MET A 17 38.224 3.396 -3.220 1.00 0.00 H new ATOM 0 HE2 MET A 17 37.958 4.436 -1.801 1.00 0.00 H new ATOM 0 HE3 MET A 17 39.519 4.476 -2.653 1.00 0.00 H new ATOM 252 N LEU A 18 34.000 4.080 -1.160 1.00 0.00 N ATOM 253 CA LEU A 18 33.167 4.677 -2.200 1.00 0.00 C ATOM 254 C LEU A 18 32.191 5.685 -1.596 1.00 0.00 C ATOM 255 O LEU A 18 32.215 6.869 -1.932 1.00 0.00 O ATOM 256 CB LEU A 18 32.395 3.594 -2.957 1.00 0.00 C ATOM 257 CG LEU A 18 33.263 2.562 -3.678 1.00 0.00 C ATOM 258 CD1 LEU A 18 32.733 1.158 -3.434 1.00 0.00 C ATOM 259 CD2 LEU A 18 33.321 2.862 -5.168 1.00 0.00 C ATOM 0 H LEU A 18 33.599 3.252 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 18 33.821 5.198 -2.899 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.747 3.072 -2.253 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.747 4.076 -3.689 1.00 0.00 H new ATOM 0 HG LEU A 18 34.275 2.621 -3.277 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.362 0.436 -3.954 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.744 0.945 -2.365 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.712 1.085 -3.808 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.943 2.118 -5.665 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.314 2.831 -5.585 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.747 3.853 -5.323 1.00 0.00 H new ATOM 271 N SER A 19 31.329 5.197 -0.709 1.00 0.00 N ATOM 272 CA SER A 19 30.325 6.032 -0.050 1.00 0.00 C ATOM 273 C SER A 19 30.932 7.288 0.581 1.00 0.00 C ATOM 274 O SER A 19 30.210 8.228 0.912 1.00 0.00 O ATOM 275 CB SER A 19 29.591 5.222 1.019 1.00 0.00 C ATOM 276 OG SER A 19 28.226 5.054 0.682 1.00 0.00 O ATOM 0 H SER A 19 31.305 4.217 -0.427 1.00 0.00 H new ATOM 0 HA SER A 19 29.624 6.358 -0.818 1.00 0.00 H new ATOM 0 HB2 SER A 19 30.064 4.246 1.130 1.00 0.00 H new ATOM 0 HB3 SER A 19 29.672 5.727 1.982 1.00 0.00 H new ATOM 0 HG SER A 19 27.779 4.531 1.380 1.00 0.00 H new ATOM 282 N MET A 20 32.253 7.315 0.730 1.00 0.00 N ATOM 283 CA MET A 20 32.920 8.481 1.301 1.00 0.00 C ATOM 284 C MET A 20 33.495 9.350 0.190 1.00 0.00 C ATOM 285 O MET A 20 33.548 10.575 0.305 1.00 0.00 O ATOM 286 CB MET A 20 34.026 8.057 2.268 1.00 0.00 C ATOM 287 CG MET A 20 34.475 9.168 3.201 1.00 0.00 C ATOM 288 SD MET A 20 34.907 8.566 4.845 1.00 0.00 S ATOM 289 CE MET A 20 34.894 10.095 5.775 1.00 0.00 C ATOM 0 H MET A 20 32.877 6.552 0.467 1.00 0.00 H new ATOM 0 HA MET A 20 32.184 9.059 1.859 1.00 0.00 H new ATOM 0 HB2 MET A 20 33.674 7.214 2.863 1.00 0.00 H new ATOM 0 HB3 MET A 20 34.884 7.706 1.695 1.00 0.00 H new ATOM 0 HG2 MET A 20 35.336 9.675 2.767 1.00 0.00 H new ATOM 0 HG3 MET A 20 33.679 9.908 3.287 1.00 0.00 H new ATOM 0 HE1 MET A 20 35.143 9.890 6.816 1.00 0.00 H new ATOM 0 HE2 MET A 20 35.628 10.783 5.355 1.00 0.00 H new ATOM 0 HE3 MET A 20 33.903 10.545 5.721 1.00 0.00 H new ATOM 299 N GLY A 21 33.921 8.700 -0.885 1.00 0.00 N ATOM 300 CA GLY A 21 34.487 9.417 -2.010 1.00 0.00 C ATOM 301 C GLY A 21 35.953 9.108 -2.223 1.00 0.00 C ATOM 302 O GLY A 21 36.760 10.014 -2.425 1.00 0.00 O ATOM 0 H GLY A 21 33.884 7.687 -0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.932 9.164 -2.913 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.365 10.488 -1.851 1.00 0.00 H new ATOM 306 N PHE A 22 36.300 7.825 -2.193 1.00 0.00 N ATOM 307 CA PHE A 22 37.671 7.401 -2.398 1.00 0.00 C ATOM 308 C PHE A 22 37.693 6.255 -3.389 1.00 0.00 C ATOM 309 O PHE A 22 36.803 5.405 -3.386 1.00 0.00 O ATOM 310 CB PHE A 22 38.309 6.959 -1.079 1.00 0.00 C ATOM 311 CG PHE A 22 38.356 8.037 -0.035 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.818 9.305 -0.346 1.00 0.00 C ATOM 313 CD2 PHE A 22 37.939 7.778 1.261 1.00 0.00 C ATOM 314 CE1 PHE A 22 38.864 10.296 0.616 1.00 0.00 C ATOM 315 CE2 PHE A 22 37.983 8.765 2.227 1.00 0.00 C ATOM 316 CZ PHE A 22 38.446 10.025 1.905 1.00 0.00 C ATOM 0 H PHE A 22 35.644 7.062 -2.028 1.00 0.00 H new ATOM 0 HA PHE A 22 38.245 8.241 -2.788 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.753 6.109 -0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.324 6.613 -1.276 1.00 0.00 H new ATOM 0 HD1 PHE A 22 39.146 9.522 -1.352 1.00 0.00 H new ATOM 0 HD2 PHE A 22 37.576 6.794 1.519 1.00 0.00 H new ATOM 0 HE1 PHE A 22 39.226 11.281 0.361 1.00 0.00 H new ATOM 0 HE2 PHE A 22 37.655 8.551 3.234 1.00 0.00 H new ATOM 0 HZ PHE A 22 38.481 10.797 2.659 1.00 0.00 H new ATOM 326 N SER A 23 38.700 6.225 -4.240 1.00 0.00 N ATOM 327 CA SER A 23 38.797 5.169 -5.223 1.00 0.00 C ATOM 328 C SER A 23 40.230 4.663 -5.342 1.00 0.00 C ATOM 329 O SER A 23 41.168 5.318 -4.888 1.00 0.00 O ATOM 330 CB SER A 23 38.306 5.660 -6.585 1.00 0.00 C ATOM 331 OG SER A 23 36.989 6.176 -6.499 1.00 0.00 O ATOM 0 H SER A 23 39.453 6.912 -4.270 1.00 0.00 H new ATOM 0 HA SER A 23 38.165 4.345 -4.892 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.978 6.432 -6.960 1.00 0.00 H new ATOM 0 HB3 SER A 23 38.332 4.839 -7.301 1.00 0.00 H new ATOM 0 HG SER A 23 36.700 6.484 -7.383 1.00 0.00 H new ATOM 337 N ASP A 24 40.395 3.502 -5.962 1.00 0.00 N ATOM 338 CA ASP A 24 41.718 2.922 -6.151 1.00 0.00 C ATOM 339 C ASP A 24 42.452 3.649 -7.270 1.00 0.00 C ATOM 340 O ASP A 24 41.993 3.664 -8.411 1.00 0.00 O ATOM 341 CB ASP A 24 41.600 1.435 -6.482 1.00 0.00 C ATOM 342 CG ASP A 24 40.513 1.153 -7.501 1.00 0.00 C ATOM 343 OD1 ASP A 24 39.334 1.059 -7.100 1.00 0.00 O ATOM 344 OD2 ASP A 24 40.840 1.028 -8.699 1.00 0.00 O ATOM 0 H ASP A 24 39.630 2.944 -6.342 1.00 0.00 H new ATOM 0 HA ASP A 24 42.285 3.032 -5.226 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.555 1.074 -6.864 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.391 0.878 -5.569 1.00 0.00 H new ATOM 349 N GLU A 25 43.578 4.273 -6.935 1.00 0.00 N ATOM 350 CA GLU A 25 44.346 5.022 -7.932 1.00 0.00 C ATOM 351 C GLU A 25 44.304 4.335 -9.284 1.00 0.00 C ATOM 352 O GLU A 25 44.110 4.975 -10.318 1.00 0.00 O ATOM 353 CB GLU A 25 45.798 5.210 -7.492 1.00 0.00 C ATOM 354 CG GLU A 25 46.603 6.097 -8.427 1.00 0.00 C ATOM 355 CD GLU A 25 47.874 6.620 -7.787 1.00 0.00 C ATOM 356 OE1 GLU A 25 47.775 7.455 -6.865 1.00 0.00 O ATOM 357 OE2 GLU A 25 48.970 6.194 -8.211 1.00 0.00 O ATOM 0 H GLU A 25 43.977 4.277 -5.996 1.00 0.00 H new ATOM 0 HA GLU A 25 43.882 6.004 -8.022 1.00 0.00 H new ATOM 0 HB2 GLU A 25 45.813 5.642 -6.491 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.279 4.234 -7.426 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.858 5.534 -9.325 1.00 0.00 H new ATOM 0 HG3 GLU A 25 45.987 6.939 -8.743 1.00 0.00 H new ATOM 364 N GLY A 26 44.488 3.029 -9.267 1.00 0.00 N ATOM 365 CA GLY A 26 44.473 2.261 -10.496 1.00 0.00 C ATOM 366 C GLY A 26 44.037 0.825 -10.286 1.00 0.00 C ATOM 367 O GLY A 26 43.118 0.347 -10.950 1.00 0.00 O ATOM 0 H GLY A 26 44.649 2.481 -8.422 1.00 0.00 H new ATOM 0 HA2 GLY A 26 43.802 2.739 -11.210 1.00 0.00 H new ATOM 0 HA3 GLY A 26 45.469 2.272 -10.938 1.00 0.00 H new ATOM 371 N GLY A 27 44.701 0.131 -9.367 1.00 0.00 N ATOM 372 CA GLY A 27 44.364 -1.256 -9.100 1.00 0.00 C ATOM 373 C GLY A 27 45.141 -1.823 -7.929 1.00 0.00 C ATOM 374 O GLY A 27 45.493 -3.003 -7.918 1.00 0.00 O ATOM 0 H GLY A 27 45.465 0.503 -8.803 1.00 0.00 H new ATOM 0 HA2 GLY A 27 43.296 -1.335 -8.897 1.00 0.00 H new ATOM 0 HA3 GLY A 27 44.564 -1.854 -9.989 1.00 0.00 H new ATOM 378 N TRP A 28 45.395 -0.980 -6.938 1.00 0.00 N ATOM 379 CA TRP A 28 46.121 -1.394 -5.750 1.00 0.00 C ATOM 380 C TRP A 28 45.148 -1.770 -4.635 1.00 0.00 C ATOM 381 O TRP A 28 45.434 -2.645 -3.825 1.00 0.00 O ATOM 382 CB TRP A 28 47.076 -0.290 -5.283 1.00 0.00 C ATOM 383 CG TRP A 28 46.401 1.020 -5.022 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.515 2.165 -5.753 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.509 1.320 -3.948 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.743 3.154 -5.195 1.00 0.00 N ATOM 387 CE2 TRP A 28 45.113 2.657 -4.089 1.00 0.00 C ATOM 388 CE3 TRP A 28 45.007 0.584 -2.886 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.236 3.270 -3.201 1.00 0.00 C ATOM 390 CZ3 TRP A 28 44.136 1.185 -2.002 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.756 2.517 -2.163 1.00 0.00 C ATOM 0 H TRP A 28 45.107 -0.002 -6.935 1.00 0.00 H new ATOM 0 HA TRP A 28 46.716 -2.272 -6.001 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.578 -0.617 -4.373 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.848 -0.146 -6.039 1.00 0.00 H new ATOM 0 HD1 TRP A 28 47.122 2.277 -6.639 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.654 4.106 -5.549 1.00 0.00 H new ATOM 0 HE3 TRP A 28 45.295 -0.448 -2.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.944 4.302 -3.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.742 0.616 -1.173 1.00 0.00 H new ATOM 0 HH2 TRP A 28 43.071 2.962 -1.457 1.00 0.00 H new ATOM 402 N LEU A 29 44.001 -1.092 -4.593 1.00 0.00 N ATOM 403 CA LEU A 29 43.000 -1.362 -3.560 1.00 0.00 C ATOM 404 C LEU A 29 42.876 -2.864 -3.341 1.00 0.00 C ATOM 405 O LEU A 29 43.197 -3.367 -2.265 1.00 0.00 O ATOM 406 CB LEU A 29 41.651 -0.735 -3.923 1.00 0.00 C ATOM 407 CG LEU A 29 40.440 -1.318 -3.192 1.00 0.00 C ATOM 408 CD1 LEU A 29 40.144 -0.518 -1.932 1.00 0.00 C ATOM 409 CD2 LEU A 29 39.226 -1.341 -4.108 1.00 0.00 C ATOM 0 H LEU A 29 43.743 -0.359 -5.254 1.00 0.00 H new ATOM 0 HA LEU A 29 43.325 -0.904 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.699 0.334 -3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.495 -0.846 -4.996 1.00 0.00 H new ATOM 0 HG LEU A 29 40.671 -2.343 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 29 39.280 -0.946 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 29 41.008 -0.551 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.932 0.517 -2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 29 38.374 -1.759 -3.572 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.992 -0.325 -4.427 1.00 0.00 H new ATOM 0 HD23 LEU A 29 39.441 -1.955 -4.982 1.00 0.00 H new ATOM 421 N THR A 30 42.435 -3.582 -4.366 1.00 0.00 N ATOM 422 CA THR A 30 42.308 -5.030 -4.266 1.00 0.00 C ATOM 423 C THR A 30 43.524 -5.614 -3.549 1.00 0.00 C ATOM 424 O THR A 30 43.441 -6.666 -2.919 1.00 0.00 O ATOM 425 CB THR A 30 42.169 -5.653 -5.657 1.00 0.00 C ATOM 426 OG1 THR A 30 43.408 -5.628 -6.344 1.00 0.00 O ATOM 427 CG2 THR A 30 41.148 -4.951 -6.524 1.00 0.00 C ATOM 0 H THR A 30 42.162 -3.190 -5.267 1.00 0.00 H new ATOM 0 HA THR A 30 41.411 -5.261 -3.691 1.00 0.00 H new ATOM 0 HB THR A 30 41.835 -6.676 -5.485 1.00 0.00 H new ATOM 0 HG1 THR A 30 43.299 -6.032 -7.230 1.00 0.00 H new ATOM 0 HG21 THR A 30 41.098 -5.441 -7.496 1.00 0.00 H new ATOM 0 HG22 THR A 30 40.170 -4.996 -6.044 1.00 0.00 H new ATOM 0 HG23 THR A 30 41.439 -3.909 -6.658 1.00 0.00 H new ATOM 435 N ARG A 31 44.650 -4.912 -3.652 1.00 0.00 N ATOM 436 CA ARG A 31 45.896 -5.333 -3.018 1.00 0.00 C ATOM 437 C ARG A 31 46.059 -4.673 -1.645 1.00 0.00 C ATOM 438 O ARG A 31 46.108 -5.352 -0.618 1.00 0.00 O ATOM 439 CB ARG A 31 47.083 -4.966 -3.913 1.00 0.00 C ATOM 440 CG ARG A 31 46.794 -5.100 -5.401 1.00 0.00 C ATOM 441 CD ARG A 31 47.284 -6.430 -5.950 1.00 0.00 C ATOM 442 NE ARG A 31 48.676 -6.698 -5.596 1.00 0.00 N ATOM 443 CZ ARG A 31 49.717 -6.168 -6.234 1.00 0.00 C ATOM 444 NH1 ARG A 31 49.526 -5.319 -7.233 1.00 0.00 N ATOM 445 NH2 ARG A 31 50.952 -6.483 -5.866 1.00 0.00 N ATOM 0 H ARG A 31 44.724 -4.039 -4.175 1.00 0.00 H new ATOM 0 HA ARG A 31 45.864 -6.414 -2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 31 47.382 -3.939 -3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 31 47.929 -5.604 -3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 31 45.722 -5.008 -5.573 1.00 0.00 H new ATOM 0 HG3 ARG A 31 47.275 -4.284 -5.940 1.00 0.00 H new ATOM 0 HD2 ARG A 31 46.653 -7.233 -5.568 1.00 0.00 H new ATOM 0 HD3 ARG A 31 47.181 -6.433 -7.035 1.00 0.00 H new ATOM 0 HE ARG A 31 48.861 -7.328 -4.815 1.00 0.00 H new ATOM 0 HH11 ARG A 31 48.578 -5.069 -7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 31 50.327 -4.915 -7.719 1.00 0.00 H new ATOM 0 HH21 ARG A 31 51.104 -7.132 -5.094 1.00 0.00 H new ATOM 0 HH22 ARG A 31 51.749 -6.077 -6.355 1.00 0.00 H new ATOM 459 N LEU A 32 46.140 -3.345 -1.642 1.00 0.00 N ATOM 460 CA LEU A 32 46.293 -2.570 -0.412 1.00 0.00 C ATOM 461 C LEU A 32 45.430 -3.139 0.713 1.00 0.00 C ATOM 462 O LEU A 32 45.939 -3.540 1.759 1.00 0.00 O ATOM 463 CB LEU A 32 45.915 -1.115 -0.696 1.00 0.00 C ATOM 464 CG LEU A 32 46.026 -0.137 0.471 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.035 -0.488 1.567 1.00 0.00 C ATOM 466 CD2 LEU A 32 47.447 -0.104 1.001 1.00 0.00 C ATOM 0 H LEU A 32 46.102 -2.777 -2.488 1.00 0.00 H new ATOM 0 HA LEU A 32 47.331 -2.625 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.547 -0.751 -1.506 1.00 0.00 H new ATOM 0 HB3 LEU A 32 44.888 -1.095 -1.060 1.00 0.00 H new ATOM 0 HG LEU A 32 45.778 0.861 0.111 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.133 0.223 2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.021 -0.445 1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 32 45.238 -1.494 1.933 1.00 0.00 H new ATOM 0 HD21 LEU A 32 47.509 0.598 1.833 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.731 -1.099 1.344 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.124 0.213 0.208 1.00 0.00 H new ATOM 478 N LEU A 33 44.119 -3.158 0.494 1.00 0.00 N ATOM 479 CA LEU A 33 43.176 -3.665 1.487 1.00 0.00 C ATOM 480 C LEU A 33 43.454 -5.128 1.841 1.00 0.00 C ATOM 481 O LEU A 33 43.753 -5.454 2.989 1.00 0.00 O ATOM 482 CB LEU A 33 41.747 -3.524 0.958 1.00 0.00 C ATOM 483 CG LEU A 33 40.932 -2.389 1.580 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.453 -1.040 1.112 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.459 -2.543 1.234 1.00 0.00 C ATOM 0 H LEU A 33 43.683 -2.827 -0.367 1.00 0.00 H new ATOM 0 HA LEU A 33 43.298 -3.075 2.395 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.789 -3.371 -0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.220 -4.463 1.126 1.00 0.00 H new ATOM 0 HG LEU A 33 41.039 -2.440 2.664 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.861 -0.244 1.565 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.496 -0.930 1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.376 -0.977 0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.892 -1.728 1.684 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.335 -2.517 0.151 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.093 -3.495 1.618 1.00 0.00 H new ATOM 497 N GLN A 34 43.330 -6.000 0.845 1.00 0.00 N ATOM 498 CA GLN A 34 43.540 -7.440 1.026 1.00 0.00 C ATOM 499 C GLN A 34 44.609 -7.754 2.072 1.00 0.00 C ATOM 500 O GLN A 34 44.545 -8.788 2.735 1.00 0.00 O ATOM 501 CB GLN A 34 43.926 -8.077 -0.302 1.00 0.00 C ATOM 502 CG GLN A 34 42.904 -9.076 -0.817 1.00 0.00 C ATOM 503 CD GLN A 34 41.789 -8.415 -1.602 1.00 0.00 C ATOM 504 OE1 GLN A 34 41.215 -7.359 -1.038 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 41.445 -8.849 -2.701 1.00 0.00 N flip ATOM 0 H GLN A 34 43.082 -5.734 -0.108 1.00 0.00 H new ATOM 0 HA GLN A 34 42.600 -7.856 1.387 1.00 0.00 H new ATOM 0 HB2 GLN A 34 44.061 -7.292 -1.046 1.00 0.00 H new ATOM 0 HB3 GLN A 34 44.887 -8.579 -0.189 1.00 0.00 H new ATOM 0 HG2 GLN A 34 43.404 -9.809 -1.450 1.00 0.00 H new ATOM 0 HG3 GLN A 34 42.477 -9.621 0.025 1.00 0.00 H new ATOM 0 HE21 GLN A 34 41.914 -9.664 -3.097 1.00 0.00 H new ATOM 0 HE22 GLN A 34 40.691 -8.394 -3.216 1.00 0.00 H new ATOM 514 N THR A 35 45.578 -6.862 2.230 1.00 0.00 N ATOM 515 CA THR A 35 46.630 -7.073 3.216 1.00 0.00 C ATOM 516 C THR A 35 46.104 -6.734 4.602 1.00 0.00 C ATOM 517 O THR A 35 46.010 -7.597 5.476 1.00 0.00 O ATOM 518 CB THR A 35 47.857 -6.223 2.891 1.00 0.00 C ATOM 519 OG1 THR A 35 47.601 -5.372 1.787 1.00 0.00 O ATOM 520 CG2 THR A 35 49.078 -7.052 2.562 1.00 0.00 C ATOM 0 H THR A 35 45.658 -5.997 1.696 1.00 0.00 H new ATOM 0 HA THR A 35 46.930 -8.121 3.191 1.00 0.00 H new ATOM 0 HB THR A 35 48.060 -5.644 3.792 1.00 0.00 H new ATOM 0 HG1 THR A 35 46.970 -4.671 2.054 1.00 0.00 H new ATOM 0 HG21 THR A 35 49.917 -6.392 2.340 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.329 -7.684 3.414 1.00 0.00 H new ATOM 0 HG23 THR A 35 48.870 -7.678 1.695 1.00 0.00 H new ATOM 528 N LYS A 36 45.770 -5.468 4.794 1.00 0.00 N ATOM 529 CA LYS A 36 45.254 -4.989 6.073 1.00 0.00 C ATOM 530 C LYS A 36 43.811 -5.455 6.332 1.00 0.00 C ATOM 531 O LYS A 36 43.009 -4.704 6.886 1.00 0.00 O ATOM 532 CB LYS A 36 45.331 -3.463 6.134 1.00 0.00 C ATOM 533 CG LYS A 36 46.754 -2.924 6.163 1.00 0.00 C ATOM 534 CD LYS A 36 47.397 -2.954 4.786 1.00 0.00 C ATOM 535 CE LYS A 36 48.594 -2.017 4.709 1.00 0.00 C ATOM 536 NZ LYS A 36 49.582 -2.285 5.790 1.00 0.00 N ATOM 0 H LYS A 36 45.847 -4.747 4.077 1.00 0.00 H new ATOM 0 HA LYS A 36 45.880 -5.419 6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 36 44.812 -3.047 5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 36 44.802 -3.116 7.022 1.00 0.00 H new ATOM 0 HG2 LYS A 36 46.748 -1.901 6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 36 47.352 -3.515 6.857 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.714 -3.971 4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.662 -2.669 4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 36 49.079 -2.127 3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 36 48.251 -0.985 4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.465 -1.774 5.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 49.196 -1.963 6.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 49.776 -3.306 5.838 1.00 0.00 H new ATOM 550 N ASN A 37 43.480 -6.688 5.924 1.00 0.00 N ATOM 551 CA ASN A 37 42.138 -7.240 6.115 1.00 0.00 C ATOM 552 C ASN A 37 41.065 -6.262 5.652 1.00 0.00 C ATOM 553 O ASN A 37 40.160 -5.914 6.410 1.00 0.00 O ATOM 554 CB ASN A 37 41.914 -7.616 7.584 1.00 0.00 C ATOM 555 CG ASN A 37 42.322 -6.512 8.540 1.00 0.00 C ATOM 556 OD1 ASN A 37 43.506 -6.319 8.812 1.00 0.00 O ATOM 557 ND2 ASN A 37 41.340 -5.781 9.055 1.00 0.00 N ATOM 0 H ASN A 37 44.129 -7.322 5.458 1.00 0.00 H new ATOM 0 HA ASN A 37 42.060 -8.140 5.505 1.00 0.00 H new ATOM 0 HB2 ASN A 37 40.861 -7.853 7.738 1.00 0.00 H new ATOM 0 HB3 ASN A 37 42.481 -8.518 7.814 1.00 0.00 H new ATOM 0 HD21 ASN A 37 41.554 -5.024 9.704 1.00 0.00 H new ATOM 0 HD22 ASN A 37 40.372 -5.977 8.801 1.00 0.00 H new ATOM 564 N TYR A 38 41.183 -5.809 4.410 1.00 0.00 N ATOM 565 CA TYR A 38 40.230 -4.856 3.862 1.00 0.00 C ATOM 566 C TYR A 38 40.152 -3.643 4.772 1.00 0.00 C ATOM 567 O TYR A 38 39.116 -3.374 5.377 1.00 0.00 O ATOM 568 CB TYR A 38 38.842 -5.486 3.734 1.00 0.00 C ATOM 569 CG TYR A 38 38.786 -6.675 2.803 1.00 0.00 C ATOM 570 CD1 TYR A 38 39.920 -7.120 2.136 1.00 0.00 C ATOM 571 CD2 TYR A 38 37.592 -7.354 2.594 1.00 0.00 C ATOM 572 CE1 TYR A 38 39.865 -8.208 1.285 1.00 0.00 C ATOM 573 CE2 TYR A 38 37.528 -8.443 1.747 1.00 0.00 C ATOM 574 CZ TYR A 38 38.667 -8.866 1.094 1.00 0.00 C ATOM 575 OH TYR A 38 38.608 -9.949 0.248 1.00 0.00 O ATOM 0 H TYR A 38 41.925 -6.085 3.767 1.00 0.00 H new ATOM 0 HA TYR A 38 40.568 -4.558 2.869 1.00 0.00 H new ATOM 0 HB2 TYR A 38 38.503 -5.796 4.723 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.142 -4.728 3.381 1.00 0.00 H new ATOM 0 HD1 TYR A 38 40.859 -6.608 2.284 1.00 0.00 H new ATOM 0 HD2 TYR A 38 36.698 -7.024 3.103 1.00 0.00 H new ATOM 0 HE1 TYR A 38 40.755 -8.541 0.772 1.00 0.00 H new ATOM 0 HE2 TYR A 38 36.592 -8.960 1.597 1.00 0.00 H new ATOM 0 HH TYR A 38 37.692 -10.298 0.226 1.00 0.00 H new ATOM 585 N ASP A 39 41.261 -2.927 4.883 1.00 0.00 N ATOM 586 CA ASP A 39 41.321 -1.753 5.743 1.00 0.00 C ATOM 587 C ASP A 39 41.600 -0.496 4.939 1.00 0.00 C ATOM 588 O ASP A 39 42.588 -0.417 4.209 1.00 0.00 O ATOM 589 CB ASP A 39 42.399 -1.943 6.812 1.00 0.00 C ATOM 590 CG ASP A 39 42.813 -0.640 7.465 1.00 0.00 C ATOM 591 OD1 ASP A 39 42.169 -0.241 8.458 1.00 0.00 O ATOM 592 OD2 ASP A 39 43.782 -0.017 6.982 1.00 0.00 O ATOM 0 H ASP A 39 42.129 -3.137 4.390 1.00 0.00 H new ATOM 0 HA ASP A 39 40.351 -1.636 6.226 1.00 0.00 H new ATOM 0 HB2 ASP A 39 42.030 -2.626 7.577 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.273 -2.412 6.361 1.00 0.00 H new ATOM 597 N ILE A 40 40.730 0.496 5.088 1.00 0.00 N ATOM 598 CA ILE A 40 40.897 1.749 4.391 1.00 0.00 C ATOM 599 C ILE A 40 41.933 2.573 5.111 1.00 0.00 C ATOM 600 O ILE A 40 42.434 3.568 4.588 1.00 0.00 O ATOM 601 CB ILE A 40 39.578 2.537 4.291 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.091 2.955 5.681 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.526 1.706 3.573 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.326 1.873 6.417 1.00 0.00 C ATOM 0 H ILE A 40 39.905 0.449 5.686 1.00 0.00 H new ATOM 0 HA ILE A 40 41.221 1.532 3.373 1.00 0.00 H new ATOM 0 HB ILE A 40 39.755 3.444 3.713 1.00 0.00 H new ATOM 0 HG12 ILE A 40 39.951 3.251 6.282 1.00 0.00 H new ATOM 0 HG13 ILE A 40 38.453 3.834 5.582 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.597 2.273 3.508 1.00 0.00 H new ATOM 0 HG22 ILE A 40 38.876 1.465 2.569 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.350 0.784 4.127 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.015 2.247 7.393 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.446 1.592 5.839 1.00 0.00 H new ATOM 0 HD13 ILE A 40 38.966 1.001 6.549 1.00 0.00 H new ATOM 616 N GLY A 41 42.273 2.129 6.316 1.00 0.00 N ATOM 617 CA GLY A 41 43.268 2.817 7.078 1.00 0.00 C ATOM 618 C GLY A 41 44.486 3.073 6.230 1.00 0.00 C ATOM 619 O GLY A 41 45.194 4.064 6.401 1.00 0.00 O ATOM 0 H GLY A 41 41.872 1.307 6.767 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.867 3.761 7.446 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.542 2.225 7.951 1.00 0.00 H new ATOM 623 N ALA A 42 44.692 2.168 5.285 1.00 0.00 N ATOM 624 CA ALA A 42 45.792 2.262 4.346 1.00 0.00 C ATOM 625 C ALA A 42 45.282 2.836 3.036 1.00 0.00 C ATOM 626 O ALA A 42 45.994 3.549 2.329 1.00 0.00 O ATOM 627 CB ALA A 42 46.436 0.899 4.131 1.00 0.00 C ATOM 0 H ALA A 42 44.099 1.349 5.150 1.00 0.00 H new ATOM 0 HA ALA A 42 46.557 2.924 4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 42 47.259 0.993 3.423 1.00 0.00 H new ATOM 0 HB2 ALA A 42 46.816 0.522 5.081 1.00 0.00 H new ATOM 0 HB3 ALA A 42 45.695 0.205 3.736 1.00 0.00 H new ATOM 633 N ALA A 43 44.027 2.524 2.735 1.00 0.00 N ATOM 634 CA ALA A 43 43.386 3.014 1.519 1.00 0.00 C ATOM 635 C ALA A 43 43.479 4.530 1.460 1.00 0.00 C ATOM 636 O ALA A 43 43.823 5.103 0.426 1.00 0.00 O ATOM 637 CB ALA A 43 41.931 2.570 1.456 1.00 0.00 C ATOM 0 H ALA A 43 43.432 1.934 3.316 1.00 0.00 H new ATOM 0 HA ALA A 43 43.906 2.592 0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 43 41.475 2.947 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 43 41.882 1.481 1.463 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.393 2.963 2.319 1.00 0.00 H new ATOM 643 N LEU A 44 43.194 5.169 2.587 1.00 0.00 N ATOM 644 CA LEU A 44 43.265 6.617 2.680 1.00 0.00 C ATOM 645 C LEU A 44 44.706 7.081 2.495 1.00 0.00 C ATOM 646 O LEU A 44 44.971 8.264 2.305 1.00 0.00 O ATOM 647 CB LEU A 44 42.729 7.093 4.032 1.00 0.00 C ATOM 648 CG LEU A 44 41.204 7.206 4.119 1.00 0.00 C ATOM 649 CD1 LEU A 44 40.654 6.267 5.182 1.00 0.00 C ATOM 650 CD2 LEU A 44 40.792 8.642 4.407 1.00 0.00 C ATOM 0 H LEU A 44 42.911 4.704 3.450 1.00 0.00 H new ATOM 0 HA LEU A 44 42.648 7.048 1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.072 6.405 4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.164 8.067 4.256 1.00 0.00 H new ATOM 0 HG LEU A 44 40.783 6.913 3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 44 39.569 6.364 5.227 1.00 0.00 H new ATOM 0 HD12 LEU A 44 40.917 5.239 4.931 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.081 6.524 6.151 1.00 0.00 H new ATOM 0 HD21 LEU A 44 39.705 8.704 4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 44 41.225 8.962 5.355 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.150 9.291 3.607 1.00 0.00 H new ATOM 662 N ASP A 45 45.635 6.132 2.571 1.00 0.00 N ATOM 663 CA ASP A 45 47.056 6.428 2.436 1.00 0.00 C ATOM 664 C ASP A 45 47.463 6.722 0.991 1.00 0.00 C ATOM 665 O ASP A 45 48.100 7.737 0.714 1.00 0.00 O ATOM 666 CB ASP A 45 47.885 5.259 2.969 1.00 0.00 C ATOM 667 CG ASP A 45 49.242 5.701 3.481 1.00 0.00 C ATOM 668 OD1 ASP A 45 49.300 6.277 4.587 1.00 0.00 O ATOM 669 OD2 ASP A 45 50.246 5.473 2.773 1.00 0.00 O ATOM 0 H ASP A 45 45.426 5.146 2.726 1.00 0.00 H new ATOM 0 HA ASP A 45 47.249 7.328 3.020 1.00 0.00 H new ATOM 0 HB2 ASP A 45 47.339 4.766 3.773 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.020 4.522 2.177 1.00 0.00 H new ATOM 674 N THR A 46 47.134 5.817 0.074 1.00 0.00 N ATOM 675 CA THR A 46 47.515 5.988 -1.327 1.00 0.00 C ATOM 676 C THR A 46 46.399 6.593 -2.188 1.00 0.00 C ATOM 677 O THR A 46 46.662 7.063 -3.296 1.00 0.00 O ATOM 678 CB THR A 46 47.958 4.645 -1.914 1.00 0.00 C ATOM 679 OG1 THR A 46 46.885 3.723 -1.927 1.00 0.00 O ATOM 680 CG2 THR A 46 49.100 4.006 -1.152 1.00 0.00 C ATOM 0 H THR A 46 46.609 4.965 0.271 1.00 0.00 H new ATOM 0 HA THR A 46 48.342 6.698 -1.343 1.00 0.00 H new ATOM 0 HB THR A 46 48.296 4.872 -2.925 1.00 0.00 H new ATOM 0 HG1 THR A 46 46.357 3.847 -2.743 1.00 0.00 H new ATOM 0 HG21 THR A 46 49.364 3.058 -1.620 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.964 4.671 -1.166 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.795 3.829 -0.121 1.00 0.00 H new ATOM 688 N ILE A 47 45.158 6.565 -1.706 1.00 0.00 N ATOM 689 CA ILE A 47 44.044 7.103 -2.490 1.00 0.00 C ATOM 690 C ILE A 47 44.185 8.608 -2.700 1.00 0.00 C ATOM 691 O ILE A 47 43.986 9.107 -3.806 1.00 0.00 O ATOM 692 CB ILE A 47 42.673 6.804 -1.850 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.665 7.237 -0.387 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.338 5.324 -1.974 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.950 8.547 -0.145 1.00 0.00 C ATOM 0 H ILE A 47 44.899 6.184 -0.796 1.00 0.00 H new ATOM 0 HA ILE A 47 44.087 6.598 -3.455 1.00 0.00 H new ATOM 0 HB ILE A 47 41.910 7.372 -2.382 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.191 6.459 0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.694 7.325 -0.038 1.00 0.00 H new ATOM 0 HG21 ILE A 47 41.367 5.131 -1.517 1.00 0.00 H new ATOM 0 HG22 ILE A 47 42.305 5.045 -3.027 1.00 0.00 H new ATOM 0 HG23 ILE A 47 43.101 4.734 -1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.985 8.790 0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 47 42.437 9.338 -0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.911 8.459 -0.463 1.00 0.00 H new ATOM 707 N GLN A 48 44.533 9.327 -1.639 1.00 0.00 N ATOM 708 CA GLN A 48 44.701 10.774 -1.722 1.00 0.00 C ATOM 709 C GLN A 48 45.659 11.271 -0.645 1.00 0.00 C ATOM 710 O GLN A 48 46.584 12.035 -0.924 1.00 0.00 O ATOM 711 CB GLN A 48 43.348 11.475 -1.581 1.00 0.00 C ATOM 712 CG GLN A 48 42.513 11.453 -2.851 1.00 0.00 C ATOM 713 CD GLN A 48 41.228 10.667 -2.689 1.00 0.00 C ATOM 714 OE1 GLN A 48 40.255 11.158 -2.115 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.218 9.439 -3.194 1.00 0.00 N ATOM 0 H GLN A 48 44.704 8.934 -0.714 1.00 0.00 H new ATOM 0 HA GLN A 48 45.124 11.011 -2.698 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.785 11.000 -0.778 1.00 0.00 H new ATOM 0 HB3 GLN A 48 43.514 12.510 -1.284 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.275 12.476 -3.143 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.100 11.019 -3.660 1.00 0.00 H new ATOM 0 HE21 GLN A 48 42.047 9.073 -3.662 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.381 8.862 -3.114 1.00 0.00 H new ATOM 724 N TYR A 49 45.426 10.834 0.586 1.00 0.00 N ATOM 725 CA TYR A 49 46.260 11.230 1.713 1.00 0.00 C ATOM 726 C TYR A 49 47.490 10.340 1.819 1.00 0.00 C ATOM 727 O TYR A 49 47.407 9.224 2.321 1.00 0.00 O ATOM 728 CB TYR A 49 45.457 11.150 3.009 1.00 0.00 C ATOM 729 CG TYR A 49 44.269 12.080 3.037 1.00 0.00 C ATOM 730 CD1 TYR A 49 43.089 11.742 2.390 1.00 0.00 C ATOM 731 CD2 TYR A 49 44.327 13.294 3.709 1.00 0.00 C ATOM 732 CE1 TYR A 49 41.998 12.586 2.409 1.00 0.00 C ATOM 733 CE2 TYR A 49 43.239 14.145 3.734 1.00 0.00 C ATOM 734 CZ TYR A 49 42.077 13.788 3.084 1.00 0.00 C ATOM 735 OH TYR A 49 40.993 14.634 3.106 1.00 0.00 O ATOM 0 H TYR A 49 44.663 10.203 0.830 1.00 0.00 H new ATOM 0 HA TYR A 49 46.588 12.257 1.549 1.00 0.00 H new ATOM 0 HB2 TYR A 49 45.111 10.126 3.150 1.00 0.00 H new ATOM 0 HB3 TYR A 49 46.112 11.384 3.848 1.00 0.00 H new ATOM 0 HD1 TYR A 49 43.024 10.802 1.862 1.00 0.00 H new ATOM 0 HD2 TYR A 49 45.236 13.577 4.219 1.00 0.00 H new ATOM 0 HE1 TYR A 49 41.087 12.308 1.899 1.00 0.00 H new ATOM 0 HE2 TYR A 49 43.299 15.086 4.261 1.00 0.00 H new ATOM 0 HH TYR A 49 41.214 15.436 3.624 1.00 0.00 H new