USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 273 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 35 THR OG1 : rot -117:sc= 0.606 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.532 K(o=1.1,f=-0.3) USER MOD Set 2.1: A 11 GLN : amide:sc= -4.67! C(o=-12!,f=-16!) USER MOD Set 2.2: A 12 GLN : amide:sc= -0.99 K(o=-12,f=-11) USER MOD Set 2.3: A 15 GLN : amide:sc=-0.00731 K(o=-12,f=-11) USER MOD Set 2.4: A 36 MET CE :methyl 156:sc= -6.56! (180deg=-6.61!) USER MOD Single : A 10 GLN : amide:sc= -0.0214 X(o=-0.021,f=0) USER MOD Single : A 14 GLN : amide:sc=-0.00847 X(o=-0.0085,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -154:sc= -0.0357 (180deg=-0.45) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00492 USER MOD Single : A 25 HIS : no HD1:sc= -11! C(o=-11!,f=-11!) USER MOD Single : A 27 MET CE :methyl -149:sc= -2.14! (180deg=-4.36!) USER MOD Single : A 32 ASN : amide:sc= -1.82 K(o=-1.8,f=-0.61) USER MOD Single : A 33 THR OG1 : rot -89:sc= -1.03! USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.135 USER MOD Single : A 42 TYR OH : rot 180:sc= -1.06 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -3.089 2.321 -8.110 1.00 0.00 N ATOM 97 CA GLN A 10 -2.705 1.038 -8.673 1.00 0.00 C ATOM 98 C GLN A 10 -1.194 0.833 -8.546 1.00 0.00 C ATOM 99 O GLN A 10 -0.742 -0.223 -8.106 1.00 0.00 O ATOM 100 CB GLN A 10 -3.154 0.922 -10.131 1.00 0.00 C ATOM 101 CG GLN A 10 -4.618 0.487 -10.221 1.00 0.00 C ATOM 102 CD GLN A 10 -5.124 0.563 -11.663 1.00 0.00 C ATOM 103 OE1 GLN A 10 -5.166 1.616 -12.279 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.504 -0.608 -12.166 1.00 0.00 N ATOM 0 HA GLN A 10 -3.207 0.251 -8.109 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.024 1.881 -10.633 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.524 0.202 -10.653 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.722 -0.532 -9.848 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.230 1.124 -9.583 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.443 -1.452 -11.596 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.856 -0.662 -13.122 1.00 0.00 H new ATOM 113 N GLN A 11 -0.455 1.860 -8.939 1.00 0.00 N ATOM 114 CA GLN A 11 0.995 1.807 -8.875 1.00 0.00 C ATOM 115 C GLN A 11 1.444 1.102 -7.593 1.00 0.00 C ATOM 116 O GLN A 11 1.928 -0.028 -7.639 1.00 0.00 O ATOM 117 CB GLN A 11 1.600 3.209 -8.969 1.00 0.00 C ATOM 118 CG GLN A 11 3.045 3.150 -9.470 1.00 0.00 C ATOM 119 CD GLN A 11 3.932 2.373 -8.495 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.341 1.251 -8.747 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.205 3.030 -7.371 1.00 0.00 N ATOM 0 H GLN A 11 -0.834 2.734 -9.303 1.00 0.00 H new ATOM 0 HA GLN A 11 1.356 1.233 -9.729 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.002 3.822 -9.643 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.570 3.688 -7.991 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.074 2.676 -10.451 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.433 4.161 -9.593 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.830 3.967 -7.224 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.789 2.597 -6.656 1.00 0.00 H new ATOM 130 N GLN A 12 1.268 1.798 -6.480 1.00 0.00 N ATOM 131 CA GLN A 12 1.649 1.252 -5.188 1.00 0.00 C ATOM 132 C GLN A 12 1.045 -0.141 -5.001 1.00 0.00 C ATOM 133 O GLN A 12 1.755 -1.090 -4.673 1.00 0.00 O ATOM 134 CB GLN A 12 1.229 2.188 -4.052 1.00 0.00 C ATOM 135 CG GLN A 12 2.293 3.259 -3.803 1.00 0.00 C ATOM 136 CD GLN A 12 1.827 4.624 -4.313 1.00 0.00 C ATOM 137 OE1 GLN A 12 1.422 5.493 -3.558 1.00 0.00 O ATOM 138 NE2 GLN A 12 1.907 4.764 -5.634 1.00 0.00 N ATOM 0 H GLN A 12 0.867 2.735 -6.446 1.00 0.00 H new ATOM 0 HA GLN A 12 2.735 1.163 -5.159 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.280 2.664 -4.300 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.068 1.611 -3.141 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.510 3.320 -2.737 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.221 2.978 -4.302 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.255 3.996 -6.208 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.620 5.639 -6.072 1.00 0.00 H new ATOM 147 N LEU A 13 -0.260 -0.220 -5.219 1.00 0.00 N ATOM 148 CA LEU A 13 -0.967 -1.481 -5.079 1.00 0.00 C ATOM 149 C LEU A 13 -0.155 -2.593 -5.746 1.00 0.00 C ATOM 150 O LEU A 13 0.240 -3.557 -5.091 1.00 0.00 O ATOM 151 CB LEU A 13 -2.395 -1.357 -5.614 1.00 0.00 C ATOM 152 CG LEU A 13 -3.146 -2.673 -5.833 1.00 0.00 C ATOM 153 CD1 LEU A 13 -4.135 -2.936 -4.696 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.828 -2.692 -7.202 1.00 0.00 C ATOM 0 H LEU A 13 -0.846 0.569 -5.492 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.067 -1.746 -4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.970 -0.745 -4.920 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.362 -0.819 -6.561 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.421 -3.487 -5.823 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.655 -3.877 -4.876 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.595 -2.995 -3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.860 -2.124 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.355 -3.637 -7.333 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.539 -1.869 -7.266 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.077 -2.584 -7.984 1.00 0.00 H new ATOM 166 N GLN A 14 0.071 -2.423 -7.040 1.00 0.00 N ATOM 167 CA GLN A 14 0.829 -3.400 -7.803 1.00 0.00 C ATOM 168 C GLN A 14 2.215 -3.596 -7.185 1.00 0.00 C ATOM 169 O GLN A 14 2.670 -4.727 -7.019 1.00 0.00 O ATOM 170 CB GLN A 14 0.937 -2.985 -9.271 1.00 0.00 C ATOM 171 CG GLN A 14 0.094 -3.898 -10.163 1.00 0.00 C ATOM 172 CD GLN A 14 0.816 -5.220 -10.432 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.762 -5.295 -11.198 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.318 -6.255 -9.761 1.00 0.00 N ATOM 0 H GLN A 14 -0.258 -1.623 -7.580 1.00 0.00 H new ATOM 0 HA GLN A 14 0.299 -4.352 -7.767 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.607 -1.953 -9.386 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.979 -3.023 -9.588 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.866 -4.094 -9.685 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.117 -3.396 -11.107 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.476 -6.122 -9.135 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.731 -7.181 -9.872 1.00 0.00 H new ATOM 183 N GLN A 15 2.847 -2.478 -6.861 1.00 0.00 N ATOM 184 CA GLN A 15 4.172 -2.513 -6.265 1.00 0.00 C ATOM 185 C GLN A 15 4.206 -3.511 -5.105 1.00 0.00 C ATOM 186 O GLN A 15 4.973 -4.472 -5.132 1.00 0.00 O ATOM 187 CB GLN A 15 4.602 -1.119 -5.802 1.00 0.00 C ATOM 188 CG GLN A 15 5.505 -0.451 -6.840 1.00 0.00 C ATOM 189 CD GLN A 15 6.982 -0.680 -6.511 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.406 -1.771 -6.170 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.737 0.408 -6.632 1.00 0.00 N ATOM 0 H GLN A 15 2.466 -1.542 -7.000 1.00 0.00 H new ATOM 0 HA GLN A 15 4.882 -2.843 -7.024 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.721 -0.501 -5.630 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.129 -1.194 -4.851 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.283 -0.849 -7.830 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.298 0.619 -6.873 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.317 1.291 -6.922 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.737 0.360 -6.435 1.00 0.00 H new ATOM 200 N LEU A 16 3.366 -3.248 -4.115 1.00 0.00 N ATOM 201 CA LEU A 16 3.290 -4.111 -2.949 1.00 0.00 C ATOM 202 C LEU A 16 2.850 -5.510 -3.383 1.00 0.00 C ATOM 203 O LEU A 16 3.495 -6.501 -3.044 1.00 0.00 O ATOM 204 CB LEU A 16 2.392 -3.487 -1.879 1.00 0.00 C ATOM 205 CG LEU A 16 2.694 -2.033 -1.513 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.551 -1.423 -0.700 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.037 -1.918 -0.789 1.00 0.00 C ATOM 0 H LEU A 16 2.732 -2.449 -4.096 1.00 0.00 H new ATOM 0 HA LEU A 16 4.272 -4.215 -2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.359 -3.548 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.465 -4.091 -0.975 1.00 0.00 H new ATOM 0 HG LEU A 16 2.775 -1.458 -2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.792 -0.389 -0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.632 -1.452 -1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.414 -1.993 0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.228 -0.874 -0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.009 -2.510 0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.832 -2.288 -1.436 1.00 0.00 H new ATOM 219 N MET A 17 1.754 -5.547 -4.126 1.00 0.00 N ATOM 220 CA MET A 17 1.219 -6.809 -4.610 1.00 0.00 C ATOM 221 C MET A 17 2.331 -7.691 -5.183 1.00 0.00 C ATOM 222 O MET A 17 2.238 -8.917 -5.143 1.00 0.00 O ATOM 223 CB MET A 17 0.173 -6.538 -5.692 1.00 0.00 C ATOM 224 CG MET A 17 -1.162 -6.121 -5.072 1.00 0.00 C ATOM 225 SD MET A 17 -2.285 -7.509 -5.048 1.00 0.00 S ATOM 226 CE MET A 17 -2.935 -7.410 -6.707 1.00 0.00 C ATOM 0 H MET A 17 1.221 -4.723 -4.405 1.00 0.00 H new ATOM 0 HA MET A 17 0.760 -7.334 -3.772 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.529 -5.753 -6.359 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.033 -7.432 -6.299 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.003 -5.754 -4.058 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.597 -5.301 -5.643 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.658 -8.211 -6.863 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.425 -6.447 -6.849 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.120 -7.512 -7.424 1.00 0.00 H new ATOM 236 N ASP A 18 3.356 -7.033 -5.702 1.00 0.00 N ATOM 237 CA ASP A 18 4.484 -7.742 -6.283 1.00 0.00 C ATOM 238 C ASP A 18 5.300 -8.394 -5.165 1.00 0.00 C ATOM 239 O ASP A 18 5.611 -9.582 -5.232 1.00 0.00 O ATOM 240 CB ASP A 18 5.404 -6.785 -7.043 1.00 0.00 C ATOM 241 CG ASP A 18 5.958 -7.331 -8.360 1.00 0.00 C ATOM 242 OD1 ASP A 18 5.415 -8.357 -8.823 1.00 0.00 O ATOM 243 OD2 ASP A 18 6.914 -6.710 -8.875 1.00 0.00 O ATOM 0 H ASP A 18 3.430 -6.016 -5.733 1.00 0.00 H new ATOM 0 HA ASP A 18 4.093 -8.490 -6.973 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.856 -5.866 -7.250 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.240 -6.519 -6.397 1.00 0.00 H new ATOM 248 N MET A 19 5.624 -7.588 -4.165 1.00 0.00 N ATOM 249 CA MET A 19 6.398 -8.072 -3.034 1.00 0.00 C ATOM 250 C MET A 19 5.863 -9.418 -2.539 1.00 0.00 C ATOM 251 O MET A 19 6.623 -10.247 -2.041 1.00 0.00 O ATOM 252 CB MET A 19 6.338 -7.049 -1.898 1.00 0.00 C ATOM 253 CG MET A 19 7.203 -5.827 -2.214 1.00 0.00 C ATOM 254 SD MET A 19 8.362 -5.541 -0.888 1.00 0.00 S ATOM 255 CE MET A 19 7.228 -5.194 0.446 1.00 0.00 C ATOM 0 H MET A 19 5.365 -6.603 -4.114 1.00 0.00 H new ATOM 0 HA MET A 19 7.430 -8.209 -3.356 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.306 -6.737 -1.739 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.678 -7.510 -0.971 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.740 -5.983 -3.150 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.571 -4.950 -2.351 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.721 -4.567 1.189 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.354 -4.674 0.054 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.916 -6.129 0.911 1.00 0.00 H new ATOM 265 N GLY A 20 4.559 -9.593 -2.694 1.00 0.00 N ATOM 266 CA GLY A 20 3.914 -10.823 -2.269 1.00 0.00 C ATOM 267 C GLY A 20 2.907 -10.555 -1.148 1.00 0.00 C ATOM 268 O GLY A 20 3.054 -11.070 -0.041 1.00 0.00 O ATOM 0 H GLY A 20 3.932 -8.903 -3.108 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.406 -11.283 -3.117 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.667 -11.532 -1.925 1.00 0.00 H new ATOM 272 N PHE A 21 1.907 -9.750 -1.474 1.00 0.00 N ATOM 273 CA PHE A 21 0.876 -9.407 -0.509 1.00 0.00 C ATOM 274 C PHE A 21 -0.520 -9.629 -1.095 1.00 0.00 C ATOM 275 O PHE A 21 -0.658 -9.950 -2.275 1.00 0.00 O ATOM 276 CB PHE A 21 1.048 -7.923 -0.179 1.00 0.00 C ATOM 277 CG PHE A 21 2.069 -7.646 0.927 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.010 -8.338 2.096 1.00 0.00 C ATOM 279 CD2 PHE A 21 3.036 -6.708 0.740 1.00 0.00 C ATOM 280 CE1 PHE A 21 2.957 -8.080 3.122 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.983 -6.451 1.765 1.00 0.00 C ATOM 282 CZ PHE A 21 3.924 -7.142 2.935 1.00 0.00 C ATOM 0 H PHE A 21 1.788 -9.325 -2.394 1.00 0.00 H new ATOM 0 HA PHE A 21 0.972 -10.035 0.377 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.353 -7.393 -1.082 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.083 -7.514 0.120 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.243 -9.084 2.244 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.083 -6.159 -0.189 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.909 -8.629 4.051 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.751 -5.706 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.645 -6.946 3.715 1.00 0.00 H new ATOM 292 N THR A 22 -1.519 -9.448 -0.245 1.00 0.00 N ATOM 293 CA THR A 22 -2.899 -9.624 -0.664 1.00 0.00 C ATOM 294 C THR A 22 -3.490 -8.292 -1.129 1.00 0.00 C ATOM 295 O THR A 22 -3.279 -7.260 -0.493 1.00 0.00 O ATOM 296 CB THR A 22 -3.669 -10.258 0.497 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.919 -9.170 1.382 1.00 0.00 O ATOM 298 CG2 THR A 22 -2.804 -11.216 1.319 1.00 0.00 C ATOM 0 H THR A 22 -1.401 -9.181 0.732 1.00 0.00 H new ATOM 0 HA THR A 22 -2.969 -10.292 -1.523 1.00 0.00 H new ATOM 0 HB THR A 22 -4.535 -10.794 0.109 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.416 -9.491 2.163 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.398 -11.638 2.130 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.441 -12.020 0.678 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.955 -10.673 1.736 1.00 0.00 H new ATOM 306 N ARG A 23 -4.217 -8.357 -2.234 1.00 0.00 N ATOM 307 CA ARG A 23 -4.840 -7.168 -2.792 1.00 0.00 C ATOM 308 C ARG A 23 -5.698 -6.472 -1.733 1.00 0.00 C ATOM 309 O ARG A 23 -5.572 -5.267 -1.522 1.00 0.00 O ATOM 310 CB ARG A 23 -5.714 -7.518 -3.998 1.00 0.00 C ATOM 311 CG ARG A 23 -6.267 -6.255 -4.659 1.00 0.00 C ATOM 312 CD ARG A 23 -6.957 -6.586 -5.984 1.00 0.00 C ATOM 313 NE ARG A 23 -8.099 -5.670 -6.203 1.00 0.00 N ATOM 314 CZ ARG A 23 -8.647 -5.427 -7.401 1.00 0.00 C ATOM 315 NH1 ARG A 23 -8.162 -6.029 -8.495 1.00 0.00 N ATOM 316 NH2 ARG A 23 -9.681 -4.581 -7.505 1.00 0.00 N ATOM 0 H ARG A 23 -4.389 -9.215 -2.759 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.044 -6.498 -3.117 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.130 -8.086 -4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.538 -8.157 -3.681 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.975 -5.769 -3.988 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.457 -5.547 -4.834 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.246 -6.497 -6.806 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.305 -7.619 -5.974 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.493 -5.194 -5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.375 -6.673 -8.416 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.580 -5.843 -9.407 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.050 -4.122 -6.672 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.099 -4.396 -8.417 1.00 0.00 H new ATOM 330 N GLU A 24 -6.550 -7.261 -1.096 1.00 0.00 N ATOM 331 CA GLU A 24 -7.428 -6.736 -0.065 1.00 0.00 C ATOM 332 C GLU A 24 -6.663 -5.770 0.843 1.00 0.00 C ATOM 333 O GLU A 24 -6.930 -4.570 0.843 1.00 0.00 O ATOM 334 CB GLU A 24 -8.059 -7.868 0.748 1.00 0.00 C ATOM 335 CG GLU A 24 -9.199 -8.531 -0.029 1.00 0.00 C ATOM 336 CD GLU A 24 -9.555 -9.891 0.574 1.00 0.00 C ATOM 337 OE1 GLU A 24 -8.930 -10.884 0.144 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.445 -9.907 1.452 1.00 0.00 O ATOM 0 H GLU A 24 -6.651 -8.260 -1.274 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.236 -6.187 -0.549 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.300 -8.611 0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.437 -7.476 1.692 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.076 -7.884 -0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.908 -8.656 -1.072 1.00 0.00 H new ATOM 345 N HIS A 25 -5.727 -6.331 1.594 1.00 0.00 N ATOM 346 CA HIS A 25 -4.921 -5.535 2.504 1.00 0.00 C ATOM 347 C HIS A 25 -4.215 -4.423 1.726 1.00 0.00 C ATOM 348 O HIS A 25 -4.262 -3.259 2.119 1.00 0.00 O ATOM 349 CB HIS A 25 -3.949 -6.421 3.286 1.00 0.00 C ATOM 350 CG HIS A 25 -3.622 -5.904 4.666 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.412 -5.307 4.976 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.358 -5.900 5.815 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.430 -4.964 6.255 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.636 -5.333 6.774 1.00 0.00 N ATOM 0 H HIS A 25 -5.509 -7.327 1.591 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.565 -5.060 3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.375 -7.420 3.375 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.024 -6.519 2.717 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.358 -6.292 5.926 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.630 -4.477 6.793 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.934 -5.196 7.740 1.00 0.00 H new ATOM 362 N ALA A 26 -3.577 -4.821 0.635 1.00 0.00 N ATOM 363 CA ALA A 26 -2.862 -3.873 -0.202 1.00 0.00 C ATOM 364 C ALA A 26 -3.729 -2.630 -0.412 1.00 0.00 C ATOM 365 O ALA A 26 -3.315 -1.518 -0.088 1.00 0.00 O ATOM 366 CB ALA A 26 -2.478 -4.545 -1.522 1.00 0.00 C ATOM 0 H ALA A 26 -3.540 -5.788 0.311 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.939 -3.554 0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.942 -3.834 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.839 -5.405 -1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.380 -4.876 -2.037 1.00 0.00 H new ATOM 372 N MET A 27 -4.916 -2.860 -0.953 1.00 0.00 N ATOM 373 CA MET A 27 -5.845 -1.772 -1.210 1.00 0.00 C ATOM 374 C MET A 27 -6.070 -0.934 0.050 1.00 0.00 C ATOM 375 O MET A 27 -5.874 0.280 0.035 1.00 0.00 O ATOM 376 CB MET A 27 -7.181 -2.344 -1.687 1.00 0.00 C ATOM 377 CG MET A 27 -7.470 -1.929 -3.132 1.00 0.00 C ATOM 378 SD MET A 27 -9.186 -1.467 -3.302 1.00 0.00 S ATOM 379 CE MET A 27 -9.002 0.267 -3.686 1.00 0.00 C ATOM 0 H MET A 27 -5.256 -3.784 -1.221 1.00 0.00 H new ATOM 0 HA MET A 27 -5.418 -1.129 -1.980 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.162 -3.431 -1.614 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.983 -1.995 -1.037 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.830 -1.093 -3.414 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.237 -2.751 -3.809 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.860 0.818 -3.300 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.090 0.647 -3.226 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.944 0.396 -4.767 1.00 0.00 H new ATOM 389 N GLU A 28 -6.477 -1.616 1.111 1.00 0.00 N ATOM 390 CA GLU A 28 -6.730 -0.949 2.377 1.00 0.00 C ATOM 391 C GLU A 28 -5.485 -0.185 2.833 1.00 0.00 C ATOM 392 O GLU A 28 -5.588 0.926 3.349 1.00 0.00 O ATOM 393 CB GLU A 28 -7.181 -1.949 3.443 1.00 0.00 C ATOM 394 CG GLU A 28 -7.778 -1.228 4.654 1.00 0.00 C ATOM 395 CD GLU A 28 -9.178 -0.697 4.340 1.00 0.00 C ATOM 396 OE1 GLU A 28 -9.957 -1.470 3.741 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.438 0.469 4.706 1.00 0.00 O ATOM 0 H GLU A 28 -6.638 -2.623 1.120 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.539 -0.233 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.920 -2.629 3.019 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.333 -2.557 3.759 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.826 -1.912 5.502 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.129 -0.403 4.947 1.00 0.00 H new ATOM 404 N ALA A 29 -4.336 -0.813 2.627 1.00 0.00 N ATOM 405 CA ALA A 29 -3.073 -0.207 3.010 1.00 0.00 C ATOM 406 C ALA A 29 -3.009 1.220 2.462 1.00 0.00 C ATOM 407 O ALA A 29 -3.083 2.185 3.222 1.00 0.00 O ATOM 408 CB ALA A 29 -1.917 -1.075 2.510 1.00 0.00 C ATOM 0 H ALA A 29 -4.254 -1.736 2.200 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.991 -0.147 4.095 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.969 -0.620 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.991 -2.069 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.966 -1.156 1.424 1.00 0.00 H new ATOM 414 N LEU A 30 -2.874 1.309 1.147 1.00 0.00 N ATOM 415 CA LEU A 30 -2.799 2.602 0.488 1.00 0.00 C ATOM 416 C LEU A 30 -3.938 3.492 0.991 1.00 0.00 C ATOM 417 O LEU A 30 -3.696 4.579 1.515 1.00 0.00 O ATOM 418 CB LEU A 30 -2.780 2.429 -1.032 1.00 0.00 C ATOM 419 CG LEU A 30 -1.412 2.153 -1.658 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.530 1.162 -2.818 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.731 3.455 -2.084 1.00 0.00 C ATOM 0 H LEU A 30 -2.815 0.507 0.520 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.865 3.104 0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.449 1.609 -1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.190 3.331 -1.486 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.778 1.690 -0.902 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.543 0.983 -3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.943 0.222 -2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.188 1.574 -3.583 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.240 3.230 -2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.353 3.968 -2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.593 4.096 -1.213 1.00 0.00 H new ATOM 433 N LEU A 31 -5.154 2.999 0.814 1.00 0.00 N ATOM 434 CA LEU A 31 -6.331 3.735 1.244 1.00 0.00 C ATOM 435 C LEU A 31 -6.077 4.329 2.631 1.00 0.00 C ATOM 436 O LEU A 31 -6.147 5.543 2.813 1.00 0.00 O ATOM 437 CB LEU A 31 -7.575 2.848 1.173 1.00 0.00 C ATOM 438 CG LEU A 31 -8.136 2.591 -0.227 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.564 1.131 -0.387 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.276 3.560 -0.547 1.00 0.00 C ATOM 0 H LEU A 31 -5.350 2.098 0.378 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.525 4.569 0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.338 1.887 1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.358 3.305 1.778 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.343 2.775 -0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.959 0.976 -1.391 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.704 0.480 -0.231 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.335 0.895 0.347 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.657 3.356 -1.548 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.078 3.431 0.180 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.906 4.584 -0.501 1.00 0.00 H new ATOM 452 N ASN A 32 -5.788 3.444 3.574 1.00 0.00 N ATOM 453 CA ASN A 32 -5.524 3.865 4.940 1.00 0.00 C ATOM 454 C ASN A 32 -4.368 4.868 4.945 1.00 0.00 C ATOM 455 O ASN A 32 -4.518 5.990 5.426 1.00 0.00 O ATOM 456 CB ASN A 32 -5.122 2.676 5.814 1.00 0.00 C ATOM 457 CG ASN A 32 -6.324 2.136 6.592 1.00 0.00 C ATOM 458 OD1 ASN A 32 -6.331 2.076 7.811 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.337 1.749 5.823 1.00 0.00 N ATOM 0 H ASN A 32 -5.731 2.437 3.419 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.435 4.313 5.337 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.704 1.886 5.190 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.340 2.980 6.510 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.186 1.375 6.248 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.266 1.826 4.808 1.00 0.00 H new ATOM 466 N THR A 33 -3.242 4.427 4.405 1.00 0.00 N ATOM 467 CA THR A 33 -2.061 5.272 4.341 1.00 0.00 C ATOM 468 C THR A 33 -2.275 6.412 3.343 1.00 0.00 C ATOM 469 O THR A 33 -3.409 6.717 2.977 1.00 0.00 O ATOM 470 CB THR A 33 -0.862 4.384 4.002 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.196 3.818 2.737 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.747 3.175 4.932 1.00 0.00 C ATOM 0 H THR A 33 -3.122 3.495 4.008 1.00 0.00 H new ATOM 0 HA THR A 33 -1.866 5.753 5.299 1.00 0.00 H new ATOM 0 HB THR A 33 0.053 4.973 4.058 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.687 2.981 2.873 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.120 2.579 4.648 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.631 3.517 5.960 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.648 2.567 4.851 1.00 0.00 H new ATOM 480 N SER A 34 -1.167 7.010 2.932 1.00 0.00 N ATOM 481 CA SER A 34 -1.218 8.110 1.983 1.00 0.00 C ATOM 482 C SER A 34 -0.090 7.971 0.959 1.00 0.00 C ATOM 483 O SER A 34 -0.329 8.043 -0.246 1.00 0.00 O ATOM 484 CB SER A 34 -1.122 9.459 2.699 1.00 0.00 C ATOM 485 OG SER A 34 -2.000 10.428 2.133 1.00 0.00 O ATOM 0 H SER A 34 -0.228 6.754 3.238 1.00 0.00 H new ATOM 0 HA SER A 34 -2.176 8.071 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.360 9.327 3.754 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.097 9.825 2.647 1.00 0.00 H new ATOM 0 HG SER A 34 -1.910 11.274 2.619 1.00 0.00 H new ATOM 491 N THR A 35 1.114 7.774 1.475 1.00 0.00 N ATOM 492 CA THR A 35 2.279 7.624 0.620 1.00 0.00 C ATOM 493 C THR A 35 2.581 6.143 0.385 1.00 0.00 C ATOM 494 O THR A 35 1.868 5.273 0.884 1.00 0.00 O ATOM 495 CB THR A 35 3.439 8.386 1.264 1.00 0.00 C ATOM 496 OG1 THR A 35 3.630 7.734 2.516 1.00 0.00 O ATOM 497 CG2 THR A 35 3.060 9.819 1.643 1.00 0.00 C ATOM 0 H THR A 35 1.308 7.715 2.475 1.00 0.00 H new ATOM 0 HA THR A 35 2.101 8.048 -0.368 1.00 0.00 H new ATOM 0 HB THR A 35 4.286 8.405 0.578 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.446 8.364 3.244 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.919 10.315 2.096 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.756 10.364 0.749 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.235 9.801 2.355 1.00 0.00 H new ATOM 505 N MET A 36 3.638 5.901 -0.376 1.00 0.00 N ATOM 506 CA MET A 36 4.043 4.540 -0.684 1.00 0.00 C ATOM 507 C MET A 36 4.662 3.862 0.541 1.00 0.00 C ATOM 508 O MET A 36 4.192 2.813 0.978 1.00 0.00 O ATOM 509 CB MET A 36 5.060 4.555 -1.827 1.00 0.00 C ATOM 510 CG MET A 36 5.526 3.138 -2.165 1.00 0.00 C ATOM 511 SD MET A 36 6.155 3.084 -3.835 1.00 0.00 S ATOM 512 CE MET A 36 5.545 1.486 -4.345 1.00 0.00 C ATOM 0 H MET A 36 4.227 6.625 -0.789 1.00 0.00 H new ATOM 0 HA MET A 36 3.158 3.976 -0.981 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.614 5.015 -2.709 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.918 5.167 -1.547 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.301 2.825 -1.465 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.697 2.438 -2.057 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.461 1.458 -5.431 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.236 0.710 -4.014 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.565 1.312 -3.901 1.00 0.00 H new ATOM 522 N GLU A 37 5.707 4.489 1.060 1.00 0.00 N ATOM 523 CA GLU A 37 6.395 3.960 2.225 1.00 0.00 C ATOM 524 C GLU A 37 5.383 3.462 3.258 1.00 0.00 C ATOM 525 O GLU A 37 5.346 2.273 3.573 1.00 0.00 O ATOM 526 CB GLU A 37 7.329 5.008 2.833 1.00 0.00 C ATOM 527 CG GLU A 37 8.046 4.454 4.066 1.00 0.00 C ATOM 528 CD GLU A 37 9.562 4.441 3.859 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.980 4.039 2.751 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.269 4.834 4.812 1.00 0.00 O ATOM 0 H GLU A 37 6.094 5.359 0.695 1.00 0.00 H new ATOM 0 HA GLU A 37 7.007 3.116 1.909 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.063 5.320 2.091 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.757 5.894 3.108 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.800 5.060 4.938 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.695 3.443 4.272 1.00 0.00 H new ATOM 537 N GLN A 38 4.586 4.396 3.757 1.00 0.00 N ATOM 538 CA GLN A 38 3.576 4.066 4.748 1.00 0.00 C ATOM 539 C GLN A 38 2.882 2.753 4.382 1.00 0.00 C ATOM 540 O GLN A 38 2.821 1.831 5.195 1.00 0.00 O ATOM 541 CB GLN A 38 2.560 5.201 4.894 1.00 0.00 C ATOM 542 CG GLN A 38 3.075 6.277 5.853 1.00 0.00 C ATOM 543 CD GLN A 38 2.485 7.646 5.508 1.00 0.00 C ATOM 544 OE1 GLN A 38 3.187 8.588 5.181 1.00 0.00 O ATOM 545 NE2 GLN A 38 1.159 7.703 5.600 1.00 0.00 N ATOM 0 H GLN A 38 4.619 5.381 3.493 1.00 0.00 H new ATOM 0 HA GLN A 38 4.069 3.937 5.712 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.361 5.644 3.918 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.615 4.803 5.262 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.813 6.012 6.877 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.163 6.323 5.804 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.631 6.876 5.880 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.670 8.573 5.391 1.00 0.00 H new ATOM 554 N ALA A 39 2.375 2.709 3.159 1.00 0.00 N ATOM 555 CA ALA A 39 1.687 1.524 2.675 1.00 0.00 C ATOM 556 C ALA A 39 2.464 0.278 3.104 1.00 0.00 C ATOM 557 O ALA A 39 1.899 -0.634 3.705 1.00 0.00 O ATOM 558 CB ALA A 39 1.522 1.614 1.157 1.00 0.00 C ATOM 0 H ALA A 39 2.427 3.476 2.488 1.00 0.00 H new ATOM 0 HA ALA A 39 0.689 1.456 3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.006 0.725 0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.939 2.500 0.906 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.504 1.681 0.688 1.00 0.00 H new ATOM 564 N THR A 40 3.749 0.280 2.780 1.00 0.00 N ATOM 565 CA THR A 40 4.609 -0.839 3.124 1.00 0.00 C ATOM 566 C THR A 40 4.373 -1.267 4.574 1.00 0.00 C ATOM 567 O THR A 40 4.083 -2.432 4.842 1.00 0.00 O ATOM 568 CB THR A 40 6.055 -0.429 2.840 1.00 0.00 C ATOM 569 OG1 THR A 40 5.970 0.333 1.638 1.00 0.00 O ATOM 570 CG2 THR A 40 6.939 -1.620 2.464 1.00 0.00 C ATOM 0 H THR A 40 4.215 1.039 2.283 1.00 0.00 H new ATOM 0 HA THR A 40 4.379 -1.715 2.518 1.00 0.00 H new ATOM 0 HB THR A 40 6.470 0.068 3.717 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.864 0.641 1.382 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.955 -1.273 2.273 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.949 -2.339 3.284 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.544 -2.098 1.567 1.00 0.00 H new ATOM 578 N GLU A 41 4.507 -0.301 5.471 1.00 0.00 N ATOM 579 CA GLU A 41 4.312 -0.563 6.887 1.00 0.00 C ATOM 580 C GLU A 41 3.038 -1.382 7.105 1.00 0.00 C ATOM 581 O GLU A 41 3.095 -2.506 7.603 1.00 0.00 O ATOM 582 CB GLU A 41 4.268 0.741 7.685 1.00 0.00 C ATOM 583 CG GLU A 41 4.578 0.491 9.163 1.00 0.00 C ATOM 584 CD GLU A 41 6.016 0.892 9.497 1.00 0.00 C ATOM 585 OE1 GLU A 41 6.916 0.453 8.749 1.00 0.00 O ATOM 586 OE2 GLU A 41 6.182 1.630 10.492 1.00 0.00 O ATOM 0 H GLU A 41 4.748 0.664 5.245 1.00 0.00 H new ATOM 0 HA GLU A 41 5.160 -1.144 7.249 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.988 1.448 7.273 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.283 1.197 7.589 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.885 1.058 9.785 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.427 -0.563 9.397 1.00 0.00 H new ATOM 593 N TYR A 42 1.918 -0.788 6.721 1.00 0.00 N ATOM 594 CA TYR A 42 0.632 -1.449 6.868 1.00 0.00 C ATOM 595 C TYR A 42 0.746 -2.945 6.567 1.00 0.00 C ATOM 596 O TYR A 42 0.392 -3.778 7.400 1.00 0.00 O ATOM 597 CB TYR A 42 -0.294 -0.803 5.835 1.00 0.00 C ATOM 598 CG TYR A 42 -1.766 -1.191 5.991 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.258 -2.306 5.343 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.602 -0.426 6.779 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.643 -2.671 5.490 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.987 -0.791 6.925 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.439 -1.896 6.273 1.00 0.00 C ATOM 604 OH TYR A 42 -5.748 -2.241 6.411 1.00 0.00 O ATOM 0 H TYR A 42 1.874 0.144 6.308 1.00 0.00 H new ATOM 0 HA TYR A 42 0.261 -1.343 7.887 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.205 0.281 5.909 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.041 -1.083 4.836 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.604 -2.904 4.726 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.217 0.446 7.286 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.041 -3.541 4.989 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.652 -0.201 7.538 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.195 -1.598 7.000 1.00 0.00 H new ATOM 614 N LEU A 43 1.243 -3.240 5.375 1.00 0.00 N ATOM 615 CA LEU A 43 1.409 -4.621 4.955 1.00 0.00 C ATOM 616 C LEU A 43 2.447 -5.301 5.849 1.00 0.00 C ATOM 617 O LEU A 43 2.190 -6.368 6.405 1.00 0.00 O ATOM 618 CB LEU A 43 1.743 -4.690 3.463 1.00 0.00 C ATOM 619 CG LEU A 43 0.599 -4.355 2.503 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.121 -3.633 1.259 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.201 -5.609 2.145 1.00 0.00 C ATOM 0 H LEU A 43 1.536 -2.547 4.687 1.00 0.00 H new ATOM 0 HA LEU A 43 0.475 -5.171 5.076 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.569 -4.008 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.098 -5.695 3.237 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.083 -3.672 3.009 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.288 -3.406 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.611 -2.706 1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.836 -4.272 0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.008 -5.343 1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.456 -6.335 1.666 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.622 -6.043 3.052 1.00 0.00 H new ATOM 633 N LEU A 44 3.599 -4.655 5.962 1.00 0.00 N ATOM 634 CA LEU A 44 4.677 -5.184 6.779 1.00 0.00 C ATOM 635 C LEU A 44 4.109 -5.664 8.116 1.00 0.00 C ATOM 636 O LEU A 44 4.350 -6.799 8.526 1.00 0.00 O ATOM 637 CB LEU A 44 5.797 -4.152 6.922 1.00 0.00 C ATOM 638 CG LEU A 44 6.765 -4.045 5.743 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.713 -2.857 5.917 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.524 -5.358 5.535 1.00 0.00 C ATOM 0 H LEU A 44 3.809 -3.770 5.501 1.00 0.00 H new ATOM 0 HA LEU A 44 5.132 -6.049 6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.344 -3.174 7.084 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.371 -4.390 7.817 1.00 0.00 H new ATOM 0 HG LEU A 44 6.183 -3.863 4.840 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.390 -2.804 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.134 -1.935 5.978 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.291 -2.984 6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.205 -5.255 4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.093 -5.595 6.434 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.814 -6.160 5.332 1.00 0.00 H new