USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 332 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 GLN :FLIP amide:sc= -3.85! C(o=-4.4!,f=-3.8!) USER MOD Set 1.2: A 38 TYR OH : rot -82:sc= 0.0157 USER MOD Single : A 13 SER OG : rot 104:sc= -1.21! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -5.55! C(o=-9.6!,f=-5.6!) USER MOD Single : A 17 MET CE :methyl -179:sc= -9.23! (180deg=-9.54!) 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= -0.0918 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 75:sc= 0.48 USER MOD Single : A 36 LYS NZ :NH3+ -167:sc= -0.45 (180deg=-0.959) USER MOD Single : A 37 ASN :FLIP amide:sc= -1.47! C(o=-2.3!,f=-1.5!) USER MOD Single : A 46 THR OG1 : rot 107:sc= 2.15 USER MOD Single : A 48 GLN : amide:sc= 0.644 K(o=0.64,f=-0.5) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 30.136 -6.600 2.479 1.00 0.00 N ATOM 75 CA ASP A 7 30.793 -7.567 3.351 1.00 0.00 C ATOM 76 C ASP A 7 31.865 -6.888 4.199 1.00 0.00 C ATOM 77 O ASP A 7 32.506 -5.937 3.762 1.00 0.00 O ATOM 78 CB ASP A 7 31.414 -8.692 2.522 1.00 0.00 C ATOM 79 CG ASP A 7 30.498 -9.158 1.407 1.00 0.00 C ATOM 80 OD1 ASP A 7 29.927 -8.295 0.707 1.00 0.00 O ATOM 81 OD2 ASP A 7 30.350 -10.386 1.235 1.00 0.00 O ATOM 0 HA ASP A 7 30.042 -7.992 4.018 1.00 0.00 H new ATOM 0 HB2 ASP A 7 32.356 -8.348 2.095 1.00 0.00 H new ATOM 0 HB3 ASP A 7 31.647 -9.534 3.173 1.00 0.00 H new ATOM 86 N PRO A 8 32.082 -7.382 5.428 1.00 0.00 N ATOM 87 CA PRO A 8 33.082 -6.828 6.347 1.00 0.00 C ATOM 88 C PRO A 8 34.409 -6.481 5.669 1.00 0.00 C ATOM 89 O PRO A 8 35.203 -5.711 6.209 1.00 0.00 O ATOM 90 CB PRO A 8 33.280 -7.960 7.351 1.00 0.00 C ATOM 91 CG PRO A 8 31.961 -8.652 7.399 1.00 0.00 C ATOM 92 CD PRO A 8 31.365 -8.527 6.019 1.00 0.00 C ATOM 0 HA PRO A 8 32.749 -5.885 6.782 1.00 0.00 H new ATOM 0 HB2 PRO A 8 34.072 -8.638 7.034 1.00 0.00 H new ATOM 0 HB3 PRO A 8 33.563 -7.576 8.331 1.00 0.00 H new ATOM 0 HG2 PRO A 8 32.082 -9.699 7.677 1.00 0.00 H new ATOM 0 HG3 PRO A 8 31.310 -8.197 8.146 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.513 -9.436 5.436 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.291 -8.347 6.062 1.00 0.00 H new ATOM 100 N ARG A 9 34.652 -7.051 4.493 1.00 0.00 N ATOM 101 CA ARG A 9 35.887 -6.794 3.763 1.00 0.00 C ATOM 102 C ARG A 9 35.862 -5.430 3.073 1.00 0.00 C ATOM 103 O ARG A 9 36.645 -4.541 3.411 1.00 0.00 O ATOM 104 CB ARG A 9 36.128 -7.895 2.727 1.00 0.00 C ATOM 105 CG ARG A 9 36.526 -9.230 3.336 1.00 0.00 C ATOM 106 CD ARG A 9 38.008 -9.270 3.669 1.00 0.00 C ATOM 107 NE ARG A 9 38.622 -10.542 3.297 1.00 0.00 N ATOM 108 CZ ARG A 9 38.309 -11.705 3.860 1.00 0.00 C ATOM 109 NH1 ARG A 9 37.385 -11.758 4.810 1.00 0.00 N ATOM 110 NH2 ARG A 9 38.917 -12.817 3.472 1.00 0.00 N ATOM 0 H ARG A 9 34.011 -7.693 4.026 1.00 0.00 H new ATOM 0 HA ARG A 9 36.702 -6.790 4.487 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.222 -8.031 2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 9 36.910 -7.571 2.041 1.00 0.00 H new ATOM 0 HG2 ARG A 9 35.944 -9.407 4.240 1.00 0.00 H new ATOM 0 HG3 ARG A 9 36.286 -10.034 2.641 1.00 0.00 H new ATOM 0 HD2 ARG A 9 38.517 -8.457 3.151 1.00 0.00 H new ATOM 0 HD3 ARG A 9 38.143 -9.102 4.737 1.00 0.00 H new ATOM 0 HE ARG A 9 39.331 -10.538 2.564 1.00 0.00 H new ATOM 0 HH11 ARG A 9 36.913 -10.905 5.110 1.00 0.00 H new ATOM 0 HH12 ARG A 9 37.147 -12.652 5.240 1.00 0.00 H new ATOM 0 HH21 ARG A 9 39.627 -12.782 2.740 1.00 0.00 H new ATOM 0 HH22 ARG A 9 38.675 -13.708 3.905 1.00 0.00 H new ATOM 124 N LEU A 10 34.967 -5.273 2.104 1.00 0.00 N ATOM 125 CA LEU A 10 34.841 -4.031 1.365 1.00 0.00 C ATOM 126 C LEU A 10 33.691 -3.191 1.909 1.00 0.00 C ATOM 127 O LEU A 10 33.556 -2.015 1.576 1.00 0.00 O ATOM 128 CB LEU A 10 34.672 -4.327 -0.125 1.00 0.00 C ATOM 129 CG LEU A 10 35.967 -4.756 -0.824 1.00 0.00 C ATOM 130 CD1 LEU A 10 35.781 -6.081 -1.546 1.00 0.00 C ATOM 131 CD2 LEU A 10 36.446 -3.679 -1.785 1.00 0.00 C ATOM 0 H LEU A 10 34.314 -6.001 1.813 1.00 0.00 H new ATOM 0 HA LEU A 10 35.752 -3.447 1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 10 33.927 -5.113 -0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 10 34.281 -3.438 -0.620 1.00 0.00 H new ATOM 0 HG LEU A 10 36.732 -4.893 -0.060 1.00 0.00 H new ATOM 0 HD11 LEU A 10 36.714 -6.364 -2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 10 35.500 -6.851 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 10 34.996 -5.980 -2.295 1.00 0.00 H new ATOM 0 HD21 LEU A 10 37.366 -4.006 -2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 10 35.682 -3.500 -2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 10 36.634 -2.757 -1.234 1.00 0.00 H new ATOM 143 N ILE A 11 32.895 -3.787 2.791 1.00 0.00 N ATOM 144 CA ILE A 11 31.801 -3.064 3.419 1.00 0.00 C ATOM 145 C ILE A 11 32.398 -1.989 4.307 1.00 0.00 C ATOM 146 O ILE A 11 31.807 -0.934 4.530 1.00 0.00 O ATOM 147 CB ILE A 11 30.894 -3.983 4.262 1.00 0.00 C ATOM 148 CG1 ILE A 11 29.554 -3.299 4.537 1.00 0.00 C ATOM 149 CG2 ILE A 11 31.578 -4.360 5.567 1.00 0.00 C ATOM 150 CD1 ILE A 11 28.774 -3.930 5.670 1.00 0.00 C ATOM 0 H ILE A 11 32.987 -4.760 3.083 1.00 0.00 H new ATOM 0 HA ILE A 11 31.177 -2.634 2.636 1.00 0.00 H new ATOM 0 HB ILE A 11 30.708 -4.897 3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 11 29.732 -2.249 4.770 1.00 0.00 H new ATOM 0 HG13 ILE A 11 28.949 -3.326 3.631 1.00 0.00 H new ATOM 0 HG21 ILE A 11 30.922 -5.009 6.148 1.00 0.00 H new ATOM 0 HG22 ILE A 11 32.509 -4.885 5.352 1.00 0.00 H new ATOM 0 HG23 ILE A 11 31.794 -3.457 6.139 1.00 0.00 H new ATOM 0 HD11 ILE A 11 27.835 -3.394 5.809 1.00 0.00 H new ATOM 0 HD12 ILE A 11 28.564 -4.973 5.431 1.00 0.00 H new ATOM 0 HD13 ILE A 11 29.360 -3.879 6.588 1.00 0.00 H new ATOM 162 N GLU A 12 33.603 -2.274 4.794 1.00 0.00 N ATOM 163 CA GLU A 12 34.335 -1.348 5.639 1.00 0.00 C ATOM 164 C GLU A 12 35.301 -0.522 4.795 1.00 0.00 C ATOM 165 O GLU A 12 35.272 0.700 4.822 1.00 0.00 O ATOM 166 CB GLU A 12 35.100 -2.108 6.723 1.00 0.00 C ATOM 167 CG GLU A 12 35.750 -1.206 7.759 1.00 0.00 C ATOM 168 CD GLU A 12 35.283 -1.510 9.169 1.00 0.00 C ATOM 169 OE1 GLU A 12 34.158 -1.098 9.524 1.00 0.00 O ATOM 170 OE2 GLU A 12 36.042 -2.160 9.919 1.00 0.00 O ATOM 0 H GLU A 12 34.093 -3.150 4.613 1.00 0.00 H new ATOM 0 HA GLU A 12 33.624 -0.677 6.121 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.416 -2.791 7.227 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.870 -2.718 6.251 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.833 -1.319 7.706 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.526 -0.166 7.522 1.00 0.00 H new ATOM 177 N SER A 13 36.171 -1.204 4.060 1.00 0.00 N ATOM 178 CA SER A 13 37.160 -0.534 3.222 1.00 0.00 C ATOM 179 C SER A 13 36.516 0.198 2.046 1.00 0.00 C ATOM 180 O SER A 13 36.851 1.349 1.766 1.00 0.00 O ATOM 181 CB SER A 13 38.181 -1.548 2.711 1.00 0.00 C ATOM 182 OG SER A 13 38.262 -2.661 3.583 1.00 0.00 O ATOM 0 H SER A 13 36.212 -2.223 4.027 1.00 0.00 H new ATOM 0 HA SER A 13 37.660 0.214 3.838 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.900 -1.882 1.712 1.00 0.00 H new ATOM 0 HB3 SER A 13 39.159 -1.075 2.626 1.00 0.00 H new ATOM 0 HG SER A 13 37.796 -3.425 3.183 1.00 0.00 H new ATOM 188 N LEU A 14 35.594 -0.467 1.362 1.00 0.00 N ATOM 189 CA LEU A 14 34.916 0.141 0.222 1.00 0.00 C ATOM 190 C LEU A 14 33.801 1.046 0.711 1.00 0.00 C ATOM 191 O LEU A 14 33.881 2.267 0.580 1.00 0.00 O ATOM 192 CB LEU A 14 34.365 -0.931 -0.722 1.00 0.00 C ATOM 193 CG LEU A 14 34.182 -0.483 -2.173 1.00 0.00 C ATOM 194 CD1 LEU A 14 35.353 0.379 -2.618 1.00 0.00 C ATOM 195 CD2 LEU A 14 34.031 -1.689 -3.088 1.00 0.00 C ATOM 0 H LEU A 14 35.299 -1.420 1.574 1.00 0.00 H new ATOM 0 HA LEU A 14 35.638 0.737 -0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 14 35.037 -1.789 -0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.403 -1.272 -0.339 1.00 0.00 H new ATOM 0 HG LEU A 14 33.272 0.114 -2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 14 35.205 0.688 -3.653 1.00 0.00 H new ATOM 0 HD12 LEU A 14 35.418 1.261 -1.981 1.00 0.00 H new ATOM 0 HD13 LEU A 14 36.277 -0.194 -2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.902 -1.352 -4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.923 -2.311 -3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.160 -2.269 -2.784 1.00 0.00 H new ATOM 207 N SER A 15 32.757 0.448 1.274 1.00 0.00 N ATOM 208 CA SER A 15 31.613 1.214 1.784 1.00 0.00 C ATOM 209 C SER A 15 32.035 2.433 2.622 1.00 0.00 C ATOM 210 O SER A 15 31.210 3.297 2.923 1.00 0.00 O ATOM 211 CB SER A 15 30.694 0.311 2.605 1.00 0.00 C ATOM 212 OG SER A 15 29.360 0.371 2.132 1.00 0.00 O ATOM 0 H SER A 15 32.674 -0.562 1.391 1.00 0.00 H new ATOM 0 HA SER A 15 31.078 1.593 0.914 1.00 0.00 H new ATOM 0 HB2 SER A 15 31.053 -0.717 2.558 1.00 0.00 H new ATOM 0 HB3 SER A 15 30.725 0.612 3.652 1.00 0.00 H new ATOM 0 HG SER A 15 28.794 -0.217 2.674 1.00 0.00 H new ATOM 218 N GLN A 16 33.318 2.524 2.959 1.00 0.00 N ATOM 219 CA GLN A 16 33.829 3.659 3.711 1.00 0.00 C ATOM 220 C GLN A 16 34.385 4.696 2.743 1.00 0.00 C ATOM 221 O GLN A 16 34.248 5.901 2.953 1.00 0.00 O ATOM 222 CB GLN A 16 34.916 3.215 4.691 1.00 0.00 C ATOM 223 CG GLN A 16 35.494 4.342 5.526 1.00 0.00 C ATOM 224 CD GLN A 16 36.218 5.391 4.700 1.00 0.00 C ATOM 225 OE1 GLN A 16 36.939 4.950 3.675 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 36.127 6.587 4.981 1.00 0.00 N flip ATOM 0 H GLN A 16 34.021 1.824 2.722 1.00 0.00 H new ATOM 0 HA GLN A 16 33.014 4.098 4.287 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.502 2.458 5.358 1.00 0.00 H new ATOM 0 HB3 GLN A 16 35.723 2.741 4.132 1.00 0.00 H new ATOM 0 HG2 GLN A 16 34.690 4.821 6.084 1.00 0.00 H new ATOM 0 HG3 GLN A 16 36.186 3.925 6.258 1.00 0.00 H new ATOM 0 HE21 GLN A 16 35.562 6.882 5.777 1.00 0.00 H new ATOM 0 HE22 GLN A 16 36.617 7.282 4.417 1.00 0.00 H new ATOM 235 N MET A 17 35.015 4.206 1.681 1.00 0.00 N ATOM 236 CA MET A 17 35.603 5.069 0.666 1.00 0.00 C ATOM 237 C MET A 17 34.673 5.227 -0.533 1.00 0.00 C ATOM 238 O MET A 17 34.878 6.100 -1.376 1.00 0.00 O ATOM 239 CB MET A 17 36.944 4.494 0.206 1.00 0.00 C ATOM 240 CG MET A 17 38.133 5.015 0.995 1.00 0.00 C ATOM 241 SD MET A 17 39.667 4.961 0.054 1.00 0.00 S ATOM 242 CE MET A 17 39.608 3.295 -0.602 1.00 0.00 C ATOM 0 H MET A 17 35.131 3.209 1.501 1.00 0.00 H new ATOM 0 HA MET A 17 35.759 6.053 1.109 1.00 0.00 H new ATOM 0 HB2 MET A 17 36.912 3.408 0.289 1.00 0.00 H new ATOM 0 HB3 MET A 17 37.088 4.729 -0.849 1.00 0.00 H new ATOM 0 HG2 MET A 17 37.937 6.042 1.304 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.248 4.424 1.904 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.503 3.105 -1.194 1.00 0.00 H new ATOM 0 HE2 MET A 17 39.559 2.582 0.221 1.00 0.00 H new ATOM 0 HE3 MET A 17 38.726 3.183 -1.232 1.00 0.00 H new ATOM 252 N LEU A 18 33.656 4.373 -0.612 1.00 0.00 N ATOM 253 CA LEU A 18 32.707 4.422 -1.718 1.00 0.00 C ATOM 254 C LEU A 18 31.808 5.651 -1.625 1.00 0.00 C ATOM 255 O LEU A 18 31.848 6.526 -2.490 1.00 0.00 O ATOM 256 CB LEU A 18 31.855 3.154 -1.742 1.00 0.00 C ATOM 257 CG LEU A 18 31.078 2.922 -3.039 1.00 0.00 C ATOM 258 CD1 LEU A 18 31.959 2.242 -4.076 1.00 0.00 C ATOM 259 CD2 LEU A 18 29.831 2.095 -2.769 1.00 0.00 C ATOM 0 H LEU A 18 33.469 3.642 0.074 1.00 0.00 H new ATOM 0 HA LEU A 18 33.278 4.489 -2.644 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.503 2.295 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.147 3.194 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 18 30.770 3.890 -3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.389 2.085 -4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.822 2.872 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.298 1.280 -3.691 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.289 1.939 -3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.118 1.131 -2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.191 2.622 -2.062 1.00 0.00 H new ATOM 271 N SER A 19 30.992 5.708 -0.577 1.00 0.00 N ATOM 272 CA SER A 19 30.073 6.825 -0.378 1.00 0.00 C ATOM 273 C SER A 19 30.790 8.043 0.194 1.00 0.00 C ATOM 274 O SER A 19 30.159 9.046 0.530 1.00 0.00 O ATOM 275 CB SER A 19 28.931 6.410 0.553 1.00 0.00 C ATOM 276 OG SER A 19 29.409 6.129 1.857 1.00 0.00 O ATOM 0 H SER A 19 30.948 4.993 0.149 1.00 0.00 H new ATOM 0 HA SER A 19 29.666 7.098 -1.352 1.00 0.00 H new ATOM 0 HB2 SER A 19 28.188 7.206 0.599 1.00 0.00 H new ATOM 0 HB3 SER A 19 28.430 5.530 0.149 1.00 0.00 H new ATOM 0 HG SER A 19 28.659 5.868 2.431 1.00 0.00 H new ATOM 282 N MET A 20 32.110 7.958 0.281 1.00 0.00 N ATOM 283 CA MET A 20 32.912 9.060 0.789 1.00 0.00 C ATOM 284 C MET A 20 33.576 9.787 -0.371 1.00 0.00 C ATOM 285 O MET A 20 33.887 10.975 -0.285 1.00 0.00 O ATOM 286 CB MET A 20 33.975 8.549 1.765 1.00 0.00 C ATOM 287 CG MET A 20 33.540 8.604 3.221 1.00 0.00 C ATOM 288 SD MET A 20 33.368 10.293 3.829 1.00 0.00 S ATOM 289 CE MET A 20 34.309 10.202 5.351 1.00 0.00 C ATOM 0 H MET A 20 32.648 7.136 0.006 1.00 0.00 H new ATOM 0 HA MET A 20 32.260 9.751 1.323 1.00 0.00 H new ATOM 0 HB2 MET A 20 34.228 7.520 1.508 1.00 0.00 H new ATOM 0 HB3 MET A 20 34.883 9.140 1.643 1.00 0.00 H new ATOM 0 HG2 MET A 20 32.589 8.083 3.332 1.00 0.00 H new ATOM 0 HG3 MET A 20 34.268 8.073 3.834 1.00 0.00 H new ATOM 0 HE1 MET A 20 34.297 11.174 5.845 1.00 0.00 H new ATOM 0 HE2 MET A 20 33.865 9.455 6.009 1.00 0.00 H new ATOM 0 HE3 MET A 20 35.338 9.922 5.126 1.00 0.00 H new ATOM 299 N GLY A 21 33.795 9.052 -1.457 1.00 0.00 N ATOM 300 CA GLY A 21 34.428 9.623 -2.627 1.00 0.00 C ATOM 301 C GLY A 21 35.895 9.260 -2.699 1.00 0.00 C ATOM 302 O GLY A 21 36.744 10.118 -2.936 1.00 0.00 O ATOM 0 H GLY A 21 33.543 8.067 -1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.921 9.270 -3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.321 10.708 -2.606 1.00 0.00 H new ATOM 306 N PHE A 22 36.191 7.979 -2.501 1.00 0.00 N ATOM 307 CA PHE A 22 37.556 7.502 -2.551 1.00 0.00 C ATOM 308 C PHE A 22 37.604 6.181 -3.287 1.00 0.00 C ATOM 309 O PHE A 22 36.692 5.363 -3.168 1.00 0.00 O ATOM 310 CB PHE A 22 38.122 7.353 -1.142 1.00 0.00 C ATOM 311 CG PHE A 22 38.004 8.602 -0.318 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.513 9.804 -0.784 1.00 0.00 C ATOM 313 CD2 PHE A 22 37.381 8.576 0.919 1.00 0.00 C ATOM 314 CE1 PHE A 22 38.404 10.956 -0.030 1.00 0.00 C ATOM 315 CE2 PHE A 22 37.269 9.726 1.678 1.00 0.00 C ATOM 316 CZ PHE A 22 37.781 10.918 1.203 1.00 0.00 C ATOM 0 H PHE A 22 35.498 7.257 -2.305 1.00 0.00 H new ATOM 0 HA PHE A 22 38.169 8.228 -3.085 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.603 6.541 -0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.172 7.068 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 22 39.000 9.840 -1.747 1.00 0.00 H new ATOM 0 HD2 PHE A 22 36.978 7.647 1.295 1.00 0.00 H new ATOM 0 HE1 PHE A 22 38.806 11.886 -0.404 1.00 0.00 H new ATOM 0 HE2 PHE A 22 36.782 9.693 2.641 1.00 0.00 H new ATOM 0 HZ PHE A 22 37.695 11.818 1.794 1.00 0.00 H new ATOM 326 N SER A 23 38.660 5.968 -4.047 1.00 0.00 N ATOM 327 CA SER A 23 38.791 4.735 -4.792 1.00 0.00 C ATOM 328 C SER A 23 40.260 4.382 -4.998 1.00 0.00 C ATOM 329 O SER A 23 41.147 5.101 -4.542 1.00 0.00 O ATOM 330 CB SER A 23 38.091 4.852 -6.147 1.00 0.00 C ATOM 331 OG SER A 23 36.726 5.191 -5.987 1.00 0.00 O ATOM 0 H SER A 23 39.431 6.625 -4.163 1.00 0.00 H new ATOM 0 HA SER A 23 38.318 3.940 -4.215 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.589 5.609 -6.753 1.00 0.00 H new ATOM 0 HB3 SER A 23 38.174 3.908 -6.686 1.00 0.00 H new ATOM 0 HG SER A 23 36.301 5.261 -6.867 1.00 0.00 H new ATOM 337 N ASP A 24 40.515 3.279 -5.693 1.00 0.00 N ATOM 338 CA ASP A 24 41.882 2.851 -5.956 1.00 0.00 C ATOM 339 C ASP A 24 42.580 3.825 -6.898 1.00 0.00 C ATOM 340 O ASP A 24 42.184 3.976 -8.055 1.00 0.00 O ATOM 341 CB ASP A 24 41.873 1.453 -6.573 1.00 0.00 C ATOM 342 CG ASP A 24 41.500 1.478 -8.043 1.00 0.00 C ATOM 343 OD1 ASP A 24 40.289 1.512 -8.348 1.00 0.00 O ATOM 344 OD2 ASP A 24 42.417 1.466 -8.889 1.00 0.00 O ATOM 0 H ASP A 24 39.797 2.668 -6.082 1.00 0.00 H new ATOM 0 HA ASP A 24 42.428 2.831 -5.013 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.858 1.000 -6.457 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.167 0.823 -6.031 1.00 0.00 H new ATOM 349 N GLU A 25 43.605 4.499 -6.391 1.00 0.00 N ATOM 350 CA GLU A 25 44.336 5.480 -7.187 1.00 0.00 C ATOM 351 C GLU A 25 45.438 4.825 -8.015 1.00 0.00 C ATOM 352 O GLU A 25 46.551 5.345 -8.103 1.00 0.00 O ATOM 353 CB GLU A 25 44.930 6.564 -6.289 1.00 0.00 C ATOM 354 CG GLU A 25 45.156 7.886 -7.005 1.00 0.00 C ATOM 355 CD GLU A 25 46.364 8.638 -6.481 1.00 0.00 C ATOM 356 OE1 GLU A 25 47.269 7.988 -5.916 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.405 9.876 -6.636 1.00 0.00 O ATOM 0 H GLU A 25 43.948 4.386 -5.437 1.00 0.00 H new ATOM 0 HA GLU A 25 43.625 5.937 -7.875 1.00 0.00 H new ATOM 0 HB2 GLU A 25 44.265 6.728 -5.441 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.879 6.211 -5.886 1.00 0.00 H new ATOM 0 HG2 GLU A 25 45.284 7.699 -8.071 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.269 8.510 -6.895 1.00 0.00 H new ATOM 364 N GLY A 26 45.123 3.691 -8.629 1.00 0.00 N ATOM 365 CA GLY A 26 46.107 3.006 -9.450 1.00 0.00 C ATOM 366 C GLY A 26 45.935 1.493 -9.505 1.00 0.00 C ATOM 367 O GLY A 26 46.844 0.787 -9.941 1.00 0.00 O ATOM 0 H GLY A 26 44.212 3.235 -8.575 1.00 0.00 H new ATOM 0 HA2 GLY A 26 46.056 3.403 -10.464 1.00 0.00 H new ATOM 0 HA3 GLY A 26 47.102 3.233 -9.068 1.00 0.00 H new ATOM 371 N GLY A 27 44.785 0.986 -9.066 1.00 0.00 N ATOM 372 CA GLY A 27 44.561 -0.449 -9.087 1.00 0.00 C ATOM 373 C GLY A 27 45.337 -1.145 -7.994 1.00 0.00 C ATOM 374 O GLY A 27 45.692 -2.318 -8.111 1.00 0.00 O ATOM 0 H GLY A 27 44.010 1.539 -8.699 1.00 0.00 H new ATOM 0 HA2 GLY A 27 43.497 -0.654 -8.967 1.00 0.00 H new ATOM 0 HA3 GLY A 27 44.856 -0.850 -10.057 1.00 0.00 H new ATOM 378 N TRP A 28 45.594 -0.406 -6.930 1.00 0.00 N ATOM 379 CA TRP A 28 46.329 -0.929 -5.793 1.00 0.00 C ATOM 380 C TRP A 28 45.384 -1.402 -4.703 1.00 0.00 C ATOM 381 O TRP A 28 45.634 -2.416 -4.079 1.00 0.00 O ATOM 382 CB TRP A 28 47.270 0.128 -5.228 1.00 0.00 C ATOM 383 CG TRP A 28 46.587 1.431 -5.006 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.643 2.518 -5.814 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.728 1.783 -3.915 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.873 3.522 -5.298 1.00 0.00 N ATOM 387 CE2 TRP A 28 45.303 3.099 -4.135 1.00 0.00 C ATOM 388 CE3 TRP A 28 45.278 1.116 -2.777 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.450 3.766 -3.267 1.00 0.00 C ATOM 390 CZ3 TRP A 28 44.430 1.774 -1.907 1.00 0.00 C ATOM 391 CH2 TRP A 28 44.023 3.090 -2.155 1.00 0.00 C ATOM 0 H TRP A 28 45.302 0.566 -6.830 1.00 0.00 H new ATOM 0 HA TRP A 28 46.915 -1.779 -6.143 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.687 -0.226 -4.285 1.00 0.00 H new ATOM 0 HB3 TRP A 28 48.106 0.270 -5.913 1.00 0.00 H new ATOM 0 HD1 TRP A 28 47.212 2.581 -6.730 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.745 4.443 -5.717 1.00 0.00 H new ATOM 0 HE3 TRP A 28 45.587 0.101 -2.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 44.135 4.781 -3.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 44.076 1.265 -1.023 1.00 0.00 H new ATOM 0 HH2 TRP A 28 43.361 3.581 -1.457 1.00 0.00 H new ATOM 402 N LEU A 29 44.311 -0.654 -4.459 1.00 0.00 N ATOM 403 CA LEU A 29 43.363 -1.017 -3.408 1.00 0.00 C ATOM 404 C LEU A 29 43.214 -2.534 -3.304 1.00 0.00 C ATOM 405 O LEU A 29 43.530 -3.123 -2.272 1.00 0.00 O ATOM 406 CB LEU A 29 41.999 -0.356 -3.645 1.00 0.00 C ATOM 407 CG LEU A 29 41.656 0.804 -2.701 1.00 0.00 C ATOM 408 CD1 LEU A 29 40.240 1.294 -2.952 1.00 0.00 C ATOM 409 CD2 LEU A 29 41.808 0.389 -1.243 1.00 0.00 C ATOM 0 H LEU A 29 44.077 0.198 -4.968 1.00 0.00 H new ATOM 0 HA LEU A 29 43.760 -0.649 -2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.966 0.011 -4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.225 -1.118 -3.553 1.00 0.00 H new ATOM 0 HG LEU A 29 42.355 1.615 -2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 29 40.014 2.117 -2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.151 1.639 -3.982 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.537 0.479 -2.780 1.00 0.00 H new ATOM 0 HD21 LEU A 29 41.558 1.231 -0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 29 41.137 -0.443 -1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 29 42.837 0.082 -1.057 1.00 0.00 H new ATOM 421 N THR A 30 42.748 -3.165 -4.378 1.00 0.00 N ATOM 422 CA THR A 30 42.580 -4.615 -4.391 1.00 0.00 C ATOM 423 C THR A 30 43.863 -5.303 -3.921 1.00 0.00 C ATOM 424 O THR A 30 43.820 -6.344 -3.265 1.00 0.00 O ATOM 425 CB THR A 30 42.207 -5.095 -5.794 1.00 0.00 C ATOM 426 OG1 THR A 30 43.308 -4.971 -6.676 1.00 0.00 O ATOM 427 CG2 THR A 30 41.047 -4.333 -6.396 1.00 0.00 C ATOM 0 H THR A 30 42.482 -2.699 -5.245 1.00 0.00 H new ATOM 0 HA THR A 30 41.773 -4.876 -3.707 1.00 0.00 H new ATOM 0 HB THR A 30 41.914 -6.138 -5.675 1.00 0.00 H new ATOM 0 HG1 THR A 30 43.050 -5.285 -7.568 1.00 0.00 H new ATOM 0 HG21 THR A 30 40.833 -4.723 -7.391 1.00 0.00 H new ATOM 0 HG22 THR A 30 40.167 -4.450 -5.764 1.00 0.00 H new ATOM 0 HG23 THR A 30 41.304 -3.276 -6.468 1.00 0.00 H new ATOM 435 N ARG A 31 45.000 -4.697 -4.248 1.00 0.00 N ATOM 436 CA ARG A 31 46.300 -5.224 -3.847 1.00 0.00 C ATOM 437 C ARG A 31 46.654 -4.728 -2.443 1.00 0.00 C ATOM 438 O ARG A 31 46.971 -5.519 -1.555 1.00 0.00 O ATOM 439 CB ARG A 31 47.380 -4.826 -4.866 1.00 0.00 C ATOM 440 CG ARG A 31 48.295 -3.697 -4.412 1.00 0.00 C ATOM 441 CD ARG A 31 49.256 -3.282 -5.512 1.00 0.00 C ATOM 442 NE ARG A 31 49.908 -2.010 -5.212 1.00 0.00 N ATOM 443 CZ ARG A 31 50.665 -1.348 -6.079 1.00 0.00 C ATOM 444 NH1 ARG A 31 50.879 -1.842 -7.291 1.00 0.00 N ATOM 445 NH2 ARG A 31 51.213 -0.191 -5.735 1.00 0.00 N ATOM 0 H ARG A 31 45.047 -3.836 -4.793 1.00 0.00 H new ATOM 0 HA ARG A 31 46.251 -6.313 -3.823 1.00 0.00 H new ATOM 0 HB2 ARG A 31 47.989 -5.702 -5.091 1.00 0.00 H new ATOM 0 HB3 ARG A 31 46.893 -4.530 -5.795 1.00 0.00 H new ATOM 0 HG2 ARG A 31 47.694 -2.839 -4.110 1.00 0.00 H new ATOM 0 HG3 ARG A 31 48.859 -4.015 -3.535 1.00 0.00 H new ATOM 0 HD2 ARG A 31 50.012 -4.056 -5.645 1.00 0.00 H new ATOM 0 HD3 ARG A 31 48.715 -3.200 -6.455 1.00 0.00 H new ATOM 0 HE ARG A 31 49.774 -1.608 -4.284 1.00 0.00 H new ATOM 0 HH11 ARG A 31 50.462 -2.733 -7.560 1.00 0.00 H new ATOM 0 HH12 ARG A 31 51.461 -1.331 -7.955 1.00 0.00 H new ATOM 0 HH21 ARG A 31 51.053 0.192 -4.803 1.00 0.00 H new ATOM 0 HH22 ARG A 31 51.794 0.316 -6.402 1.00 0.00 H new ATOM 459 N LEU A 32 46.562 -3.414 -2.247 1.00 0.00 N ATOM 460 CA LEU A 32 46.833 -2.807 -0.957 1.00 0.00 C ATOM 461 C LEU A 32 45.968 -3.472 0.106 1.00 0.00 C ATOM 462 O LEU A 32 46.461 -3.937 1.134 1.00 0.00 O ATOM 463 CB LEU A 32 46.520 -1.312 -1.044 1.00 0.00 C ATOM 464 CG LEU A 32 46.809 -0.483 0.204 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.932 -0.932 1.358 1.00 0.00 C ATOM 466 CD2 LEU A 32 48.281 -0.561 0.567 1.00 0.00 C ATOM 0 H LEU A 32 46.299 -2.750 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 32 47.880 -2.941 -0.686 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.090 -0.892 -1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 32 45.465 -1.198 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 32 46.572 0.559 -0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 32 46.153 -0.329 2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.883 -0.809 1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 32 46.129 -1.981 1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 32 48.468 0.036 1.459 1.00 0.00 H new ATOM 0 HD22 LEU A 32 48.553 -1.598 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.880 -0.177 -0.259 1.00 0.00 H new ATOM 478 N LEU A 33 44.667 -3.507 -0.162 1.00 0.00 N ATOM 479 CA LEU A 33 43.692 -4.105 0.740 1.00 0.00 C ATOM 480 C LEU A 33 44.031 -5.566 1.053 1.00 0.00 C ATOM 481 O LEU A 33 44.353 -5.916 2.189 1.00 0.00 O ATOM 482 CB LEU A 33 42.302 -4.017 0.098 1.00 0.00 C ATOM 483 CG LEU A 33 41.732 -2.603 -0.016 1.00 0.00 C ATOM 484 CD1 LEU A 33 40.390 -2.628 -0.733 1.00 0.00 C ATOM 485 CD2 LEU A 33 41.592 -1.973 1.362 1.00 0.00 C ATOM 0 H LEU A 33 44.259 -3.120 -1.013 1.00 0.00 H new ATOM 0 HA LEU A 33 43.710 -3.556 1.682 1.00 0.00 H new ATOM 0 HB2 LEU A 33 42.350 -4.455 -0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.610 -4.626 0.680 1.00 0.00 H new ATOM 0 HG LEU A 33 42.423 -1.997 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 33 39.998 -1.614 -0.806 1.00 0.00 H new ATOM 0 HD12 LEU A 33 40.520 -3.040 -1.734 1.00 0.00 H new ATOM 0 HD13 LEU A 33 39.690 -3.248 -0.173 1.00 0.00 H new ATOM 0 HD21 LEU A 33 41.185 -0.967 1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.921 -2.577 1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 33 42.570 -1.923 1.840 1.00 0.00 H new ATOM 497 N GLN A 34 43.937 -6.406 0.031 1.00 0.00 N ATOM 498 CA GLN A 34 44.207 -7.840 0.147 1.00 0.00 C ATOM 499 C GLN A 34 45.339 -8.163 1.124 1.00 0.00 C ATOM 500 O GLN A 34 45.359 -9.242 1.718 1.00 0.00 O ATOM 501 CB GLN A 34 44.559 -8.395 -1.229 1.00 0.00 C ATOM 502 CG GLN A 34 43.430 -9.173 -1.885 1.00 0.00 C ATOM 503 CD GLN A 34 42.335 -8.270 -2.416 1.00 0.00 C ATOM 504 OE1 GLN A 34 41.594 -7.643 -1.510 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 42.157 -8.135 -3.627 1.00 0.00 N flip ATOM 0 H GLN A 34 43.670 -6.114 -0.909 1.00 0.00 H new ATOM 0 HA GLN A 34 43.303 -8.305 0.541 1.00 0.00 H new ATOM 0 HB2 GLN A 34 44.845 -7.570 -1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 34 45.429 -9.045 -1.136 1.00 0.00 H new ATOM 0 HG2 GLN A 34 43.832 -9.771 -2.703 1.00 0.00 H new ATOM 0 HG3 GLN A 34 43.004 -9.868 -1.162 1.00 0.00 H new ATOM 0 HE21 GLN A 34 42.750 -8.636 -4.289 1.00 0.00 H new ATOM 0 HE22 GLN A 34 41.417 -7.522 -3.968 1.00 0.00 H new ATOM 514 N THR A 35 46.287 -7.246 1.275 1.00 0.00 N ATOM 515 CA THR A 35 47.423 -7.473 2.169 1.00 0.00 C ATOM 516 C THR A 35 47.113 -7.045 3.600 1.00 0.00 C ATOM 517 O THR A 35 47.121 -7.862 4.520 1.00 0.00 O ATOM 518 CB THR A 35 48.656 -6.725 1.659 1.00 0.00 C ATOM 519 OG1 THR A 35 48.848 -6.959 0.275 1.00 0.00 O ATOM 520 CG2 THR A 35 49.931 -7.120 2.373 1.00 0.00 C ATOM 0 H THR A 35 46.295 -6.345 0.796 1.00 0.00 H new ATOM 0 HA THR A 35 47.624 -8.544 2.176 1.00 0.00 H new ATOM 0 HB THR A 35 48.458 -5.671 1.857 1.00 0.00 H new ATOM 0 HG1 THR A 35 48.188 -6.448 -0.238 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.768 -6.553 1.964 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.833 -6.906 3.437 1.00 0.00 H new ATOM 0 HG23 THR A 35 50.112 -8.186 2.232 1.00 0.00 H new ATOM 528 N LYS A 36 46.851 -5.759 3.778 1.00 0.00 N ATOM 529 CA LYS A 36 46.546 -5.196 5.091 1.00 0.00 C ATOM 530 C LYS A 36 45.107 -5.488 5.517 1.00 0.00 C ATOM 531 O LYS A 36 44.431 -4.619 6.067 1.00 0.00 O ATOM 532 CB LYS A 36 46.795 -3.690 5.086 1.00 0.00 C ATOM 533 CG LYS A 36 48.219 -3.312 5.453 1.00 0.00 C ATOM 534 CD LYS A 36 48.733 -2.172 4.589 1.00 0.00 C ATOM 535 CE LYS A 36 50.024 -1.592 5.144 1.00 0.00 C ATOM 536 NZ LYS A 36 50.111 -1.740 6.622 1.00 0.00 N ATOM 0 H LYS A 36 46.843 -5.075 3.021 1.00 0.00 H new ATOM 0 HA LYS A 36 47.207 -5.672 5.815 1.00 0.00 H new ATOM 0 HB2 LYS A 36 46.566 -3.295 4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 36 46.109 -3.214 5.786 1.00 0.00 H new ATOM 0 HG2 LYS A 36 48.260 -3.022 6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 36 48.868 -4.180 5.336 1.00 0.00 H new ATOM 0 HD2 LYS A 36 48.901 -2.531 3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 36 47.977 -1.389 4.530 1.00 0.00 H new ATOM 0 HE2 LYS A 36 50.875 -2.090 4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 36 50.090 -0.536 4.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.885 -1.148 6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 49.214 -1.441 7.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 50.296 -2.735 6.861 1.00 0.00 H new ATOM 550 N ASN A 37 44.638 -6.709 5.264 1.00 0.00 N ATOM 551 CA ASN A 37 43.279 -7.088 5.629 1.00 0.00 C ATOM 552 C ASN A 37 42.290 -6.041 5.139 1.00 0.00 C ATOM 553 O ASN A 37 41.328 -5.702 5.829 1.00 0.00 O ATOM 554 CB ASN A 37 43.162 -7.257 7.145 1.00 0.00 C ATOM 555 CG ASN A 37 41.738 -7.528 7.590 1.00 0.00 C ATOM 556 OD1 ASN A 37 41.078 -6.502 8.117 1.00 0.00 O flip ATOM 557 ND2 ASN A 37 41.237 -8.645 7.464 1.00 0.00 N flip ATOM 0 H ASN A 37 45.177 -7.447 4.811 1.00 0.00 H new ATOM 0 HA ASN A 37 43.045 -8.040 5.153 1.00 0.00 H new ATOM 0 HB2 ASN A 37 43.802 -8.078 7.466 1.00 0.00 H new ATOM 0 HB3 ASN A 37 43.528 -6.356 7.637 1.00 0.00 H new ATOM 0 HD21 ASN A 37 41.781 -9.404 7.054 1.00 0.00 H new ATOM 0 HD22 ASN A 37 40.278 -8.811 7.770 1.00 0.00 H new ATOM 564 N TYR A 38 42.545 -5.529 3.942 1.00 0.00 N ATOM 565 CA TYR A 38 41.698 -4.513 3.337 1.00 0.00 C ATOM 566 C TYR A 38 41.847 -3.181 4.053 1.00 0.00 C ATOM 567 O TYR A 38 40.890 -2.659 4.623 1.00 0.00 O ATOM 568 CB TYR A 38 40.237 -4.962 3.330 1.00 0.00 C ATOM 569 CG TYR A 38 39.960 -6.086 2.359 1.00 0.00 C ATOM 570 CD1 TYR A 38 40.716 -7.251 2.382 1.00 0.00 C ATOM 571 CD2 TYR A 38 38.946 -5.980 1.415 1.00 0.00 C ATOM 572 CE1 TYR A 38 40.469 -8.280 1.493 1.00 0.00 C ATOM 573 CE2 TYR A 38 38.693 -7.003 0.522 1.00 0.00 C ATOM 574 CZ TYR A 38 39.456 -8.150 0.565 1.00 0.00 C ATOM 575 OH TYR A 38 39.208 -9.172 -0.324 1.00 0.00 O ATOM 0 H TYR A 38 43.341 -5.805 3.367 1.00 0.00 H new ATOM 0 HA TYR A 38 42.020 -4.378 2.305 1.00 0.00 H new ATOM 0 HB2 TYR A 38 39.958 -5.282 4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 38 39.604 -4.111 3.079 1.00 0.00 H new ATOM 0 HD1 TYR A 38 41.510 -7.354 3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.346 -5.083 1.379 1.00 0.00 H new ATOM 0 HE1 TYR A 38 41.065 -9.180 1.524 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.901 -6.905 -0.206 1.00 0.00 H new ATOM 0 HH TYR A 38 39.837 -9.113 -1.074 1.00 0.00 H new ATOM 585 N ASP A 39 43.066 -2.654 4.045 1.00 0.00 N ATOM 586 CA ASP A 39 43.364 -1.402 4.719 1.00 0.00 C ATOM 587 C ASP A 39 42.606 -0.216 4.138 1.00 0.00 C ATOM 588 O ASP A 39 42.725 0.113 2.958 1.00 0.00 O ATOM 589 CB ASP A 39 44.864 -1.117 4.667 1.00 0.00 C ATOM 590 CG ASP A 39 45.479 -1.007 6.048 1.00 0.00 C ATOM 591 OD1 ASP A 39 44.770 -1.287 7.038 1.00 0.00 O ATOM 592 OD2 ASP A 39 46.671 -0.644 6.140 1.00 0.00 O ATOM 0 H ASP A 39 43.866 -3.079 3.576 1.00 0.00 H new ATOM 0 HA ASP A 39 43.037 -1.524 5.752 1.00 0.00 H new ATOM 0 HB2 ASP A 39 45.363 -1.911 4.112 1.00 0.00 H new ATOM 0 HB3 ASP A 39 45.036 -0.190 4.121 1.00 0.00 H new ATOM 597 N ILE A 40 41.901 0.466 5.024 1.00 0.00 N ATOM 598 CA ILE A 40 41.191 1.682 4.683 1.00 0.00 C ATOM 599 C ILE A 40 42.136 2.830 4.959 1.00 0.00 C ATOM 600 O ILE A 40 42.297 3.750 4.157 1.00 0.00 O ATOM 601 CB ILE A 40 39.898 1.877 5.504 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.590 0.638 6.347 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.731 2.198 4.582 1.00 0.00 C ATOM 604 CD1 ILE A 40 39.284 -0.594 5.525 1.00 0.00 C ATOM 0 H ILE A 40 41.806 0.190 6.001 1.00 0.00 H new ATOM 0 HA ILE A 40 40.886 1.631 3.638 1.00 0.00 H new ATOM 0 HB ILE A 40 40.049 2.716 6.183 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.441 0.430 6.995 1.00 0.00 H new ATOM 0 HG13 ILE A 40 38.740 0.852 6.995 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.826 2.333 5.174 1.00 0.00 H new ATOM 0 HG22 ILE A 40 38.944 3.114 4.031 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.586 1.377 3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 40 39.076 -1.432 6.190 1.00 0.00 H new ATOM 0 HD12 ILE A 40 38.414 -0.405 4.896 1.00 0.00 H new ATOM 0 HD13 ILE A 40 40.141 -0.834 4.896 1.00 0.00 H new ATOM 616 N GLY A 41 42.766 2.737 6.126 1.00 0.00 N ATOM 617 CA GLY A 41 43.711 3.734 6.558 1.00 0.00 C ATOM 618 C GLY A 41 44.746 4.040 5.511 1.00 0.00 C ATOM 619 O GLY A 41 45.066 5.201 5.254 1.00 0.00 O ATOM 0 H GLY A 41 42.630 1.971 6.786 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.177 4.649 6.814 1.00 0.00 H new ATOM 0 HA3 GLY A 41 44.208 3.390 7.465 1.00 0.00 H new ATOM 623 N ALA A 42 45.248 2.994 4.887 1.00 0.00 N ATOM 624 CA ALA A 42 46.233 3.149 3.836 1.00 0.00 C ATOM 625 C ALA A 42 45.543 3.687 2.604 1.00 0.00 C ATOM 626 O ALA A 42 46.024 4.606 1.942 1.00 0.00 O ATOM 627 CB ALA A 42 46.927 1.828 3.545 1.00 0.00 C ATOM 0 H ALA A 42 44.990 2.028 5.089 1.00 0.00 H new ATOM 0 HA ALA A 42 47.003 3.851 4.155 1.00 0.00 H new ATOM 0 HB1 ALA A 42 47.662 1.970 2.753 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.428 1.474 4.446 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.189 1.091 3.228 1.00 0.00 H new ATOM 633 N ALA A 43 44.396 3.100 2.321 1.00 0.00 N ATOM 634 CA ALA A 43 43.594 3.505 1.177 1.00 0.00 C ATOM 635 C ALA A 43 43.646 5.019 1.010 1.00 0.00 C ATOM 636 O ALA A 43 43.744 5.528 -0.104 1.00 0.00 O ATOM 637 CB ALA A 43 42.159 3.030 1.336 1.00 0.00 C ATOM 0 H ALA A 43 43.995 2.338 2.868 1.00 0.00 H new ATOM 0 HA ALA A 43 44.006 3.043 0.280 1.00 0.00 H new ATOM 0 HB1 ALA A 43 41.574 3.342 0.471 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.142 1.943 1.412 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.730 3.464 2.239 1.00 0.00 H new ATOM 643 N LEU A 44 43.611 5.730 2.136 1.00 0.00 N ATOM 644 CA LEU A 44 43.681 7.187 2.128 1.00 0.00 C ATOM 645 C LEU A 44 44.991 7.637 1.489 1.00 0.00 C ATOM 646 O LEU A 44 45.018 8.494 0.606 1.00 0.00 O ATOM 647 CB LEU A 44 43.576 7.729 3.556 1.00 0.00 C ATOM 648 CG LEU A 44 42.149 7.854 4.093 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.392 6.547 3.908 1.00 0.00 C ATOM 650 CD2 LEU A 44 42.161 8.262 5.559 1.00 0.00 C ATOM 0 H LEU A 44 43.534 5.318 3.066 1.00 0.00 H new ATOM 0 HA LEU A 44 42.848 7.580 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 44 44.143 7.076 4.220 1.00 0.00 H new ATOM 0 HB3 LEU A 44 44.050 8.710 3.593 1.00 0.00 H new ATOM 0 HG LEU A 44 41.637 8.631 3.526 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.379 6.655 4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.350 6.298 2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.904 5.750 4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.137 8.345 5.922 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.692 7.509 6.142 1.00 0.00 H new ATOM 0 HD23 LEU A 44 42.663 9.224 5.665 1.00 0.00 H new ATOM 662 N ASP A 45 46.069 7.038 1.966 1.00 0.00 N ATOM 663 CA ASP A 45 47.411 7.337 1.490 1.00 0.00 C ATOM 664 C ASP A 45 47.455 7.552 -0.025 1.00 0.00 C ATOM 665 O ASP A 45 47.939 8.581 -0.496 1.00 0.00 O ATOM 666 CB ASP A 45 48.366 6.206 1.874 1.00 0.00 C ATOM 667 CG ASP A 45 49.808 6.520 1.526 1.00 0.00 C ATOM 668 OD1 ASP A 45 50.260 7.646 1.824 1.00 0.00 O ATOM 669 OD2 ASP A 45 50.486 5.638 0.958 1.00 0.00 O ATOM 0 H ASP A 45 46.039 6.328 2.697 1.00 0.00 H new ATOM 0 HA ASP A 45 47.722 8.267 1.966 1.00 0.00 H new ATOM 0 HB2 ASP A 45 48.287 6.016 2.944 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.064 5.291 1.365 1.00 0.00 H new ATOM 674 N THR A 46 46.998 6.558 -0.788 1.00 0.00 N ATOM 675 CA THR A 46 47.048 6.641 -2.248 1.00 0.00 C ATOM 676 C THR A 46 45.740 7.091 -2.916 1.00 0.00 C ATOM 677 O THR A 46 45.768 7.524 -4.066 1.00 0.00 O ATOM 678 CB THR A 46 47.477 5.295 -2.833 1.00 0.00 C ATOM 679 OG1 THR A 46 47.126 4.236 -1.963 1.00 0.00 O ATOM 680 CG2 THR A 46 48.965 5.204 -3.096 1.00 0.00 C ATOM 0 H THR A 46 46.593 5.695 -0.424 1.00 0.00 H new ATOM 0 HA THR A 46 47.779 7.419 -2.466 1.00 0.00 H new ATOM 0 HB THR A 46 46.952 5.212 -3.785 1.00 0.00 H new ATOM 0 HG1 THR A 46 46.366 3.744 -2.337 1.00 0.00 H new ATOM 0 HG21 THR A 46 49.202 4.224 -3.510 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.257 5.978 -3.805 1.00 0.00 H new ATOM 0 HG23 THR A 46 49.509 5.344 -2.162 1.00 0.00 H new ATOM 688 N ILE A 47 44.597 6.967 -2.242 1.00 0.00 N ATOM 689 CA ILE A 47 43.328 7.352 -2.875 1.00 0.00 C ATOM 690 C ILE A 47 43.281 8.843 -3.203 1.00 0.00 C ATOM 691 O ILE A 47 42.960 9.220 -4.329 1.00 0.00 O ATOM 692 CB ILE A 47 42.092 7.003 -2.019 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.262 7.541 -0.605 1.00 0.00 C ATOM 694 CG2 ILE A 47 41.834 5.499 -2.002 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.429 8.771 -0.323 1.00 0.00 C ATOM 0 H ILE A 47 44.518 6.615 -1.288 1.00 0.00 H new ATOM 0 HA ILE A 47 43.290 6.769 -3.795 1.00 0.00 H new ATOM 0 HB ILE A 47 41.221 7.479 -2.470 1.00 0.00 H new ATOM 0 HG12 ILE A 47 41.995 6.760 0.107 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.313 7.778 -0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 47 40.957 5.287 -1.390 1.00 0.00 H new ATOM 0 HG22 ILE A 47 41.660 5.148 -3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.700 4.986 -1.584 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.600 9.099 0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 47 41.712 9.568 -1.011 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.373 8.534 -0.457 1.00 0.00 H new ATOM 707 N GLN A 48 43.596 9.694 -2.229 1.00 0.00 N ATOM 708 CA GLN A 48 43.570 11.137 -2.463 1.00 0.00 C ATOM 709 C GLN A 48 44.230 11.921 -1.333 1.00 0.00 C ATOM 710 O GLN A 48 43.925 13.096 -1.128 1.00 0.00 O ATOM 711 CB GLN A 48 42.129 11.614 -2.642 1.00 0.00 C ATOM 712 CG GLN A 48 41.695 11.700 -4.095 1.00 0.00 C ATOM 713 CD GLN A 48 40.379 10.995 -4.349 1.00 0.00 C ATOM 714 OE1 GLN A 48 39.323 11.626 -4.409 1.00 0.00 O ATOM 715 NE2 GLN A 48 40.433 9.677 -4.500 1.00 0.00 N ATOM 0 H GLN A 48 43.868 9.417 -1.286 1.00 0.00 H new ATOM 0 HA GLN A 48 44.141 11.324 -3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 48 41.461 10.935 -2.111 1.00 0.00 H new ATOM 0 HB3 GLN A 48 42.019 12.595 -2.180 1.00 0.00 H new ATOM 0 HG2 GLN A 48 41.604 12.747 -4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 48 42.467 11.262 -4.728 1.00 0.00 H new ATOM 0 HE21 GLN A 48 41.329 9.193 -4.443 1.00 0.00 H new ATOM 0 HE22 GLN A 48 39.578 9.148 -4.673 1.00 0.00 H new ATOM 724 N TYR A 49 45.132 11.279 -0.604 1.00 0.00 N ATOM 725 CA TYR A 49 45.830 11.935 0.495 1.00 0.00 C ATOM 726 C TYR A 49 47.125 11.197 0.799 1.00 0.00 C ATOM 727 O TYR A 49 47.102 10.015 1.127 1.00 0.00 O ATOM 728 CB TYR A 49 44.949 11.968 1.745 1.00 0.00 C ATOM 729 CG TYR A 49 43.720 12.838 1.602 1.00 0.00 C ATOM 730 CD1 TYR A 49 42.549 12.332 1.055 1.00 0.00 C ATOM 731 CD2 TYR A 49 43.731 14.164 2.017 1.00 0.00 C ATOM 732 CE1 TYR A 49 41.423 13.122 0.923 1.00 0.00 C ATOM 733 CE2 TYR A 49 42.609 14.960 1.890 1.00 0.00 C ATOM 734 CZ TYR A 49 41.458 14.434 1.342 1.00 0.00 C ATOM 735 OH TYR A 49 40.338 15.224 1.215 1.00 0.00 O ATOM 0 H TYR A 49 45.398 10.306 -0.753 1.00 0.00 H new ATOM 0 HA TYR A 49 46.058 12.959 0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.637 10.952 1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 49 45.541 12.327 2.586 1.00 0.00 H new ATOM 0 HD1 TYR A 49 42.517 11.303 0.727 1.00 0.00 H new ATOM 0 HD2 TYR A 49 44.631 14.579 2.446 1.00 0.00 H new ATOM 0 HE1 TYR A 49 40.520 12.713 0.494 1.00 0.00 H new ATOM 0 HE2 TYR A 49 42.633 15.989 2.218 1.00 0.00 H new ATOM 0 HH TYR A 49 40.530 16.121 1.559 1.00 0.00 H new