USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=10 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 173:sc= -0.135 USER MOD Set 1.2: A 38 GLN : amide:sc= 1.05 X(o=0.91,f=0.67) USER MOD Set 2.1: A 11 GLN : amide:sc= -4.82! C(o=-18!,f=-26!) USER MOD Set 2.2: A 12 GLN : amide:sc= -0.602 X(o=-18,f=-18) USER MOD Set 2.3: A 15 GLN : amide:sc= -3.71 K(o=-18,f=-24!) USER MOD Set 2.4: A 36 MET CE :methyl -142:sc= -8.61! (180deg=-12!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 14 GLN : amide:sc= -0.0335 X(o=-0.033,f=-0.022) USER MOD Single : A 17 MET CE :methyl -171:sc= -0.0211 (180deg=-0.186) USER MOD Single : A 19 MET CE :methyl -166:sc= -0.093 (180deg=-0.466) USER MOD Single : A 22 THR OG1 : rot 22:sc= 0.255 USER MOD Single : A 25 HIS : no HD1:sc= -11.6! C(o=-12!,f=-12!) USER MOD Single : A 27 MET CE :methyl -176:sc= -3.04! (180deg=-3.35!) USER MOD Single : A 32 ASN : amide:sc= -1.8! K(o=-1.8!,f=-1.1) USER MOD Single : A 33 THR OG1 : rot 3:sc= 0.707 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 91:sc= -0.181 USER MOD Single : A 42 TYR OH : rot -179:sc= -0.484 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -3.286 2.168 -8.081 1.00 0.00 N ATOM 97 CA GLN A 10 -2.844 0.963 -8.762 1.00 0.00 C ATOM 98 C GLN A 10 -1.323 0.824 -8.661 1.00 0.00 C ATOM 99 O GLN A 10 -0.818 -0.216 -8.241 1.00 0.00 O ATOM 100 CB GLN A 10 -3.299 0.959 -10.222 1.00 0.00 C ATOM 101 CG GLN A 10 -4.807 0.719 -10.326 1.00 0.00 C ATOM 102 CD GLN A 10 -5.331 1.114 -11.708 1.00 0.00 C ATOM 103 OE1 GLN A 10 -4.581 1.415 -12.622 1.00 0.00 O ATOM 104 NE2 GLN A 10 -6.657 1.095 -11.809 1.00 0.00 N ATOM 0 HA GLN A 10 -3.302 0.104 -8.272 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.046 1.911 -10.688 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.765 0.183 -10.771 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.025 -0.332 -10.137 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.324 1.295 -9.559 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.226 0.833 -11.004 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.105 1.342 -12.691 1.00 0.00 H new ATOM 113 N GLN A 11 -0.637 1.887 -9.053 1.00 0.00 N ATOM 114 CA GLN A 11 0.816 1.897 -9.013 1.00 0.00 C ATOM 115 C GLN A 11 1.316 1.186 -7.754 1.00 0.00 C ATOM 116 O GLN A 11 1.850 0.081 -7.831 1.00 0.00 O ATOM 117 CB GLN A 11 1.357 3.326 -9.087 1.00 0.00 C ATOM 118 CG GLN A 11 2.795 3.341 -9.609 1.00 0.00 C ATOM 119 CD GLN A 11 3.734 2.608 -8.649 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.266 1.551 -8.947 1.00 0.00 O ATOM 121 NE2 GLN A 11 3.908 3.226 -7.485 1.00 0.00 N ATOM 0 H GLN A 11 -1.060 2.748 -9.400 1.00 0.00 H new ATOM 0 HA GLN A 11 1.188 1.358 -9.884 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.723 3.925 -9.740 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.320 3.784 -8.099 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.834 2.871 -10.592 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.129 4.371 -9.735 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.432 4.109 -7.300 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.517 2.817 -6.777 1.00 0.00 H new ATOM 130 N GLN A 12 1.125 1.850 -6.623 1.00 0.00 N ATOM 131 CA GLN A 12 1.551 1.295 -5.349 1.00 0.00 C ATOM 132 C GLN A 12 0.995 -0.120 -5.173 1.00 0.00 C ATOM 133 O GLN A 12 1.744 -1.055 -4.896 1.00 0.00 O ATOM 134 CB GLN A 12 1.128 2.198 -4.189 1.00 0.00 C ATOM 135 CG GLN A 12 2.157 3.305 -3.952 1.00 0.00 C ATOM 136 CD GLN A 12 1.579 4.677 -4.306 1.00 0.00 C ATOM 137 OE1 GLN A 12 1.207 5.462 -3.450 1.00 0.00 O ATOM 138 NE2 GLN A 12 1.525 4.920 -5.612 1.00 0.00 N ATOM 0 H GLN A 12 0.681 2.766 -6.562 1.00 0.00 H new ATOM 0 HA GLN A 12 2.640 1.239 -5.345 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.155 2.641 -4.404 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.014 1.603 -3.283 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.471 3.297 -2.908 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.046 3.115 -4.554 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.854 4.218 -6.275 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.155 5.808 -5.951 1.00 0.00 H new ATOM 147 N LEU A 13 -0.314 -0.232 -5.343 1.00 0.00 N ATOM 148 CA LEU A 13 -0.979 -1.516 -5.207 1.00 0.00 C ATOM 149 C LEU A 13 -0.144 -2.594 -5.902 1.00 0.00 C ATOM 150 O LEU A 13 0.071 -3.671 -5.348 1.00 0.00 O ATOM 151 CB LEU A 13 -2.419 -1.431 -5.716 1.00 0.00 C ATOM 152 CG LEU A 13 -3.116 -2.766 -5.986 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.902 -3.232 -4.759 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.997 -2.683 -7.234 1.00 0.00 C ATOM 0 H LEU A 13 -0.932 0.546 -5.574 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.053 -1.797 -4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.009 -0.877 -4.986 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.424 -0.849 -6.637 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.351 -3.517 -6.182 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.388 -4.183 -4.978 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.221 -3.357 -3.917 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.658 -2.488 -4.507 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.480 -3.645 -7.403 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.757 -1.915 -7.092 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.382 -2.430 -8.097 1.00 0.00 H new ATOM 166 N GLN A 14 0.304 -2.266 -7.105 1.00 0.00 N ATOM 167 CA GLN A 14 1.110 -3.193 -7.881 1.00 0.00 C ATOM 168 C GLN A 14 2.424 -3.489 -7.155 1.00 0.00 C ATOM 169 O GLN A 14 2.740 -4.646 -6.884 1.00 0.00 O ATOM 170 CB GLN A 14 1.371 -2.648 -9.287 1.00 0.00 C ATOM 171 CG GLN A 14 0.788 -3.579 -10.352 1.00 0.00 C ATOM 172 CD GLN A 14 1.574 -4.890 -10.424 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.738 -4.927 -10.788 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.875 -5.961 -10.058 1.00 0.00 N ATOM 0 H GLN A 14 0.124 -1.372 -7.561 1.00 0.00 H new ATOM 0 HA GLN A 14 0.557 -4.126 -7.986 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.929 -1.656 -9.384 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.444 -2.536 -9.444 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.257 -3.789 -10.124 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.809 -3.085 -11.323 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.096 -5.860 -9.764 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.310 -6.883 -10.072 1.00 0.00 H new ATOM 183 N GLN A 15 3.155 -2.423 -6.862 1.00 0.00 N ATOM 184 CA GLN A 15 4.427 -2.554 -6.174 1.00 0.00 C ATOM 185 C GLN A 15 4.271 -3.435 -4.932 1.00 0.00 C ATOM 186 O GLN A 15 5.104 -4.303 -4.674 1.00 0.00 O ATOM 187 CB GLN A 15 4.995 -1.183 -5.804 1.00 0.00 C ATOM 188 CG GLN A 15 4.905 -0.215 -6.986 1.00 0.00 C ATOM 189 CD GLN A 15 5.238 -0.924 -8.301 1.00 0.00 C ATOM 190 OE1 GLN A 15 4.410 -1.583 -8.908 1.00 0.00 O ATOM 191 NE2 GLN A 15 6.493 -0.752 -8.705 1.00 0.00 N ATOM 0 H GLN A 15 2.890 -1.465 -7.089 1.00 0.00 H new ATOM 0 HA GLN A 15 5.135 -3.034 -6.850 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.448 -0.776 -4.954 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.035 -1.288 -5.493 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.901 0.207 -7.040 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.592 0.617 -6.833 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.135 -0.187 -8.149 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.814 -1.185 -9.571 1.00 0.00 H new ATOM 200 N LEU A 16 3.198 -3.182 -4.197 1.00 0.00 N ATOM 201 CA LEU A 16 2.922 -3.941 -2.990 1.00 0.00 C ATOM 202 C LEU A 16 2.578 -5.384 -3.367 1.00 0.00 C ATOM 203 O LEU A 16 3.231 -6.321 -2.911 1.00 0.00 O ATOM 204 CB LEU A 16 1.841 -3.249 -2.157 1.00 0.00 C ATOM 205 CG LEU A 16 2.078 -1.769 -1.847 1.00 0.00 C ATOM 206 CD1 LEU A 16 0.811 -1.115 -1.293 1.00 0.00 C ATOM 207 CD2 LEU A 16 3.273 -1.590 -0.909 1.00 0.00 C ATOM 0 H LEU A 16 2.509 -2.462 -4.415 1.00 0.00 H new ATOM 0 HA LEU A 16 3.806 -3.979 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.890 -3.342 -2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.738 -3.785 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 16 2.322 -1.259 -2.779 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.007 -0.064 -1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.010 -1.194 -2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.512 -1.621 -0.375 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.420 -0.529 -0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.084 -2.117 0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.169 -1.996 -1.379 1.00 0.00 H new ATOM 219 N MET A 17 1.552 -5.516 -4.195 1.00 0.00 N ATOM 220 CA MET A 17 1.113 -6.829 -4.639 1.00 0.00 C ATOM 221 C MET A 17 2.289 -7.647 -5.176 1.00 0.00 C ATOM 222 O MET A 17 2.266 -8.877 -5.132 1.00 0.00 O ATOM 223 CB MET A 17 0.058 -6.671 -5.735 1.00 0.00 C ATOM 224 CG MET A 17 -1.311 -6.341 -5.136 1.00 0.00 C ATOM 225 SD MET A 17 -2.384 -7.763 -5.249 1.00 0.00 S ATOM 226 CE MET A 17 -2.990 -7.562 -6.916 1.00 0.00 C ATOM 0 H MET A 17 1.012 -4.736 -4.570 1.00 0.00 H new ATOM 0 HA MET A 17 0.687 -7.357 -3.786 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.358 -5.880 -6.422 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.008 -7.591 -6.317 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.199 -6.041 -4.094 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.755 -5.497 -5.664 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.795 -8.274 -7.099 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.366 -6.547 -7.046 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.179 -7.742 -7.622 1.00 0.00 H new ATOM 236 N ASP A 18 3.289 -6.933 -5.670 1.00 0.00 N ATOM 237 CA ASP A 18 4.472 -7.578 -6.215 1.00 0.00 C ATOM 238 C ASP A 18 5.300 -8.166 -5.070 1.00 0.00 C ATOM 239 O ASP A 18 5.644 -9.347 -5.091 1.00 0.00 O ATOM 240 CB ASP A 18 5.350 -6.576 -6.966 1.00 0.00 C ATOM 241 CG ASP A 18 6.816 -6.986 -7.117 1.00 0.00 C ATOM 242 OD1 ASP A 18 7.585 -6.701 -6.174 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.135 -7.574 -8.173 1.00 0.00 O ATOM 0 H ASP A 18 3.305 -5.914 -5.705 1.00 0.00 H new ATOM 0 HA ASP A 18 4.144 -8.357 -6.904 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.928 -6.419 -7.959 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.308 -5.619 -6.447 1.00 0.00 H new ATOM 248 N MET A 19 5.596 -7.316 -4.099 1.00 0.00 N ATOM 249 CA MET A 19 6.376 -7.736 -2.948 1.00 0.00 C ATOM 250 C MET A 19 5.876 -9.077 -2.406 1.00 0.00 C ATOM 251 O MET A 19 6.645 -9.843 -1.828 1.00 0.00 O ATOM 252 CB MET A 19 6.281 -6.674 -1.850 1.00 0.00 C ATOM 253 CG MET A 19 7.066 -5.418 -2.233 1.00 0.00 C ATOM 254 SD MET A 19 8.127 -4.926 -0.884 1.00 0.00 S ATOM 255 CE MET A 19 6.900 -4.602 0.371 1.00 0.00 C ATOM 0 H MET A 19 5.309 -6.337 -4.085 1.00 0.00 H new ATOM 0 HA MET A 19 7.413 -7.856 -3.261 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.236 -6.416 -1.678 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.668 -7.078 -0.914 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.663 -5.610 -3.125 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.377 -4.610 -2.478 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.357 -4.052 1.194 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.091 -4.010 -0.056 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.502 -5.546 0.743 1.00 0.00 H new ATOM 265 N GLY A 20 4.590 -9.319 -2.612 1.00 0.00 N ATOM 266 CA GLY A 20 3.978 -10.554 -2.152 1.00 0.00 C ATOM 267 C GLY A 20 2.948 -10.279 -1.055 1.00 0.00 C ATOM 268 O GLY A 20 3.151 -10.653 0.100 1.00 0.00 O ATOM 0 H GLY A 20 3.955 -8.681 -3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.497 -11.060 -2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.748 -11.226 -1.773 1.00 0.00 H new ATOM 272 N PHE A 21 1.865 -9.629 -1.454 1.00 0.00 N ATOM 273 CA PHE A 21 0.802 -9.300 -0.519 1.00 0.00 C ATOM 274 C PHE A 21 -0.573 -9.561 -1.137 1.00 0.00 C ATOM 275 O PHE A 21 -0.673 -9.906 -2.313 1.00 0.00 O ATOM 276 CB PHE A 21 0.931 -7.808 -0.202 1.00 0.00 C ATOM 277 CG PHE A 21 1.944 -7.491 0.901 1.00 0.00 C ATOM 278 CD1 PHE A 21 1.930 -8.201 2.061 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.857 -6.500 0.720 1.00 0.00 C ATOM 280 CE1 PHE A 21 2.870 -7.906 3.084 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.797 -6.206 1.743 1.00 0.00 C ATOM 282 CZ PHE A 21 3.783 -6.915 2.903 1.00 0.00 C ATOM 0 H PHE A 21 1.700 -9.321 -2.412 1.00 0.00 H new ATOM 0 HA PHE A 21 0.891 -9.916 0.376 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.220 -7.278 -1.110 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.045 -7.424 0.094 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.205 -8.988 2.204 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.867 -5.937 -0.201 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.860 -8.469 4.006 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.523 -5.419 1.600 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.498 -6.691 3.681 1.00 0.00 H new ATOM 292 N THR A 22 -1.598 -9.386 -0.316 1.00 0.00 N ATOM 293 CA THR A 22 -2.963 -9.598 -0.767 1.00 0.00 C ATOM 294 C THR A 22 -3.609 -8.267 -1.156 1.00 0.00 C ATOM 295 O THR A 22 -3.567 -7.306 -0.390 1.00 0.00 O ATOM 296 CB THR A 22 -3.716 -10.340 0.338 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.715 -9.426 1.432 1.00 0.00 O ATOM 298 CG2 THR A 22 -2.943 -11.551 0.864 1.00 0.00 C ATOM 0 H THR A 22 -1.511 -9.100 0.659 1.00 0.00 H new ATOM 0 HA THR A 22 -2.992 -10.212 -1.667 1.00 0.00 H new ATOM 0 HB THR A 22 -4.686 -10.665 -0.039 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.584 -8.515 1.097 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.523 -12.041 1.646 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.768 -12.253 0.049 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.987 -11.223 1.272 1.00 0.00 H new ATOM 306 N ARG A 23 -4.192 -8.254 -2.346 1.00 0.00 N ATOM 307 CA ARG A 23 -4.846 -7.057 -2.846 1.00 0.00 C ATOM 308 C ARG A 23 -5.782 -6.480 -1.782 1.00 0.00 C ATOM 309 O ARG A 23 -5.879 -5.263 -1.630 1.00 0.00 O ATOM 310 CB ARG A 23 -5.649 -7.356 -4.113 1.00 0.00 C ATOM 311 CG ARG A 23 -6.454 -6.132 -4.554 1.00 0.00 C ATOM 312 CD ARG A 23 -6.604 -6.094 -6.076 1.00 0.00 C ATOM 313 NE ARG A 23 -7.188 -4.800 -6.495 1.00 0.00 N ATOM 314 CZ ARG A 23 -7.848 -4.611 -7.646 1.00 0.00 C ATOM 315 NH1 ARG A 23 -8.011 -5.631 -8.500 1.00 0.00 N ATOM 316 NH2 ARG A 23 -8.344 -3.402 -7.943 1.00 0.00 N ATOM 0 H ARG A 23 -4.225 -9.054 -2.978 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.069 -6.330 -3.085 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.973 -7.659 -4.913 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.323 -8.193 -3.931 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.439 -6.153 -4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.959 -5.224 -4.211 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.632 -6.234 -6.549 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.241 -6.914 -6.408 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.081 -4.002 -5.868 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.633 -6.551 -8.274 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.513 -5.487 -9.376 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.219 -2.626 -7.293 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.846 -3.258 -8.819 1.00 0.00 H new ATOM 330 N GLU A 24 -6.446 -7.380 -1.072 1.00 0.00 N ATOM 331 CA GLU A 24 -7.370 -6.976 -0.027 1.00 0.00 C ATOM 332 C GLU A 24 -6.689 -6.002 0.937 1.00 0.00 C ATOM 333 O GLU A 24 -7.080 -4.840 1.030 1.00 0.00 O ATOM 334 CB GLU A 24 -7.919 -8.193 0.720 1.00 0.00 C ATOM 335 CG GLU A 24 -9.358 -7.950 1.182 1.00 0.00 C ATOM 336 CD GLU A 24 -10.129 -9.267 1.290 1.00 0.00 C ATOM 337 OE1 GLU A 24 -9.542 -10.225 1.840 1.00 0.00 O ATOM 338 OE2 GLU A 24 -11.287 -9.287 0.821 1.00 0.00 O ATOM 0 H GLU A 24 -6.362 -8.388 -1.200 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.213 -6.466 -0.492 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.884 -9.068 0.071 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.288 -8.410 1.582 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.353 -7.447 2.149 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.862 -7.286 0.480 1.00 0.00 H new ATOM 345 N HIS A 25 -5.681 -6.513 1.629 1.00 0.00 N ATOM 346 CA HIS A 25 -4.942 -5.703 2.582 1.00 0.00 C ATOM 347 C HIS A 25 -4.268 -4.539 1.853 1.00 0.00 C ATOM 348 O HIS A 25 -4.326 -3.398 2.310 1.00 0.00 O ATOM 349 CB HIS A 25 -3.951 -6.561 3.371 1.00 0.00 C ATOM 350 CG HIS A 25 -3.598 -6.001 4.728 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.364 -5.444 5.012 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.331 -5.918 5.876 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.364 -5.048 6.276 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.584 -5.343 6.810 1.00 0.00 N ATOM 0 H HIS A 25 -5.359 -7.478 1.549 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.630 -5.279 3.314 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.372 -7.558 3.499 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.038 -6.673 2.787 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.347 -6.262 6.003 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.542 -4.575 6.793 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.874 -5.153 7.769 1.00 0.00 H new ATOM 362 N ALA A 26 -3.646 -4.867 0.730 1.00 0.00 N ATOM 363 CA ALA A 26 -2.962 -3.863 -0.067 1.00 0.00 C ATOM 364 C ALA A 26 -3.876 -2.648 -0.243 1.00 0.00 C ATOM 365 O ALA A 26 -3.565 -1.558 0.235 1.00 0.00 O ATOM 366 CB ALA A 26 -2.539 -4.473 -1.405 1.00 0.00 C ATOM 0 H ALA A 26 -3.601 -5.814 0.353 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.057 -3.525 0.437 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.026 -3.719 -2.002 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.868 -5.313 -1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.422 -4.822 -1.941 1.00 0.00 H new ATOM 372 N MET A 27 -4.985 -2.878 -0.931 1.00 0.00 N ATOM 373 CA MET A 27 -5.946 -1.816 -1.177 1.00 0.00 C ATOM 374 C MET A 27 -6.163 -0.971 0.080 1.00 0.00 C ATOM 375 O MET A 27 -5.951 0.240 0.062 1.00 0.00 O ATOM 376 CB MET A 27 -7.278 -2.426 -1.618 1.00 0.00 C ATOM 377 CG MET A 27 -7.443 -2.343 -3.137 1.00 0.00 C ATOM 378 SD MET A 27 -7.989 -0.709 -3.604 1.00 0.00 S ATOM 379 CE MET A 27 -9.599 -0.688 -2.833 1.00 0.00 C ATOM 0 H MET A 27 -5.239 -3.784 -1.326 1.00 0.00 H new ATOM 0 HA MET A 27 -5.553 -1.171 -1.963 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.328 -3.467 -1.300 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.101 -1.903 -1.130 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.497 -2.573 -3.627 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.165 -3.087 -3.474 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.112 0.240 -3.086 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.185 -1.535 -3.190 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.485 -0.756 -1.751 1.00 0.00 H new ATOM 389 N GLU A 28 -6.582 -1.644 1.142 1.00 0.00 N ATOM 390 CA GLU A 28 -6.830 -0.970 2.405 1.00 0.00 C ATOM 391 C GLU A 28 -5.564 -0.255 2.883 1.00 0.00 C ATOM 392 O GLU A 28 -5.632 0.866 3.384 1.00 0.00 O ATOM 393 CB GLU A 28 -7.335 -1.955 3.462 1.00 0.00 C ATOM 394 CG GLU A 28 -7.952 -1.215 4.650 1.00 0.00 C ATOM 395 CD GLU A 28 -9.369 -0.740 4.324 1.00 0.00 C ATOM 396 OE1 GLU A 28 -9.483 0.149 3.453 1.00 0.00 O ATOM 397 OE2 GLU A 28 -10.307 -1.276 4.953 1.00 0.00 O ATOM 0 H GLU A 28 -6.756 -2.649 1.153 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.609 -0.223 2.249 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.076 -2.621 3.019 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.510 -2.579 3.806 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.976 -1.872 5.520 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.330 -0.360 4.913 1.00 0.00 H new ATOM 404 N ALA A 29 -4.439 -0.933 2.709 1.00 0.00 N ATOM 405 CA ALA A 29 -3.160 -0.376 3.116 1.00 0.00 C ATOM 406 C ALA A 29 -3.015 1.034 2.539 1.00 0.00 C ATOM 407 O ALA A 29 -3.018 2.015 3.281 1.00 0.00 O ATOM 408 CB ALA A 29 -2.032 -1.308 2.667 1.00 0.00 C ATOM 0 H ALA A 29 -4.387 -1.862 2.292 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.105 -0.295 4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.072 -0.891 2.972 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.165 -2.287 3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.055 -1.410 1.582 1.00 0.00 H new ATOM 414 N LEU A 30 -2.893 1.089 1.221 1.00 0.00 N ATOM 415 CA LEU A 30 -2.748 2.363 0.536 1.00 0.00 C ATOM 416 C LEU A 30 -3.796 3.344 1.064 1.00 0.00 C ATOM 417 O LEU A 30 -3.453 4.363 1.662 1.00 0.00 O ATOM 418 CB LEU A 30 -2.799 2.165 -0.980 1.00 0.00 C ATOM 419 CG LEU A 30 -1.452 1.968 -1.677 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.615 1.168 -2.971 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.757 3.310 -1.917 1.00 0.00 C ATOM 0 H LEU A 30 -2.892 0.273 0.609 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.771 2.798 0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.425 1.299 -1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.292 3.031 -1.423 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.809 1.385 -1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.642 1.043 -3.446 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.036 0.189 -2.743 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.283 1.702 -3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.198 3.141 -2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.387 3.939 -2.546 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.587 3.807 -0.962 1.00 0.00 H new ATOM 433 N LEU A 31 -5.054 3.001 0.825 1.00 0.00 N ATOM 434 CA LEU A 31 -6.155 3.839 1.269 1.00 0.00 C ATOM 435 C LEU A 31 -5.848 4.378 2.668 1.00 0.00 C ATOM 436 O LEU A 31 -5.802 5.589 2.874 1.00 0.00 O ATOM 437 CB LEU A 31 -7.478 3.075 1.181 1.00 0.00 C ATOM 438 CG LEU A 31 -7.971 2.749 -0.230 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.486 1.310 -0.312 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.022 3.761 -0.691 1.00 0.00 C ATOM 0 H LEU A 31 -5.335 2.155 0.330 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.267 4.702 0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.373 2.141 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.247 3.659 1.687 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.126 2.828 -0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.830 1.104 -1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.682 0.621 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.313 1.179 0.386 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.356 3.506 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.873 3.738 -0.010 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.587 4.761 -0.695 1.00 0.00 H new ATOM 452 N ASN A 32 -5.647 3.451 3.593 1.00 0.00 N ATOM 453 CA ASN A 32 -5.346 3.818 4.967 1.00 0.00 C ATOM 454 C ASN A 32 -4.231 4.866 4.977 1.00 0.00 C ATOM 455 O ASN A 32 -4.390 5.940 5.555 1.00 0.00 O ATOM 456 CB ASN A 32 -4.863 2.607 5.767 1.00 0.00 C ATOM 457 CG ASN A 32 -5.979 2.057 6.657 1.00 0.00 C ATOM 458 OD1 ASN A 32 -5.870 2.002 7.871 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.056 1.655 5.988 1.00 0.00 N ATOM 0 H ASN A 32 -5.687 2.447 3.418 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.257 4.209 5.419 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.521 1.829 5.085 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.009 2.890 6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.856 1.273 6.492 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.082 1.729 4.971 1.00 0.00 H new ATOM 466 N THR A 33 -3.128 4.518 4.331 1.00 0.00 N ATOM 467 CA THR A 33 -1.988 5.416 4.259 1.00 0.00 C ATOM 468 C THR A 33 -2.198 6.457 3.157 1.00 0.00 C ATOM 469 O THR A 33 -3.323 6.674 2.710 1.00 0.00 O ATOM 470 CB THR A 33 -0.730 4.567 4.061 1.00 0.00 C ATOM 471 OG1 THR A 33 -0.979 3.853 2.853 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.591 3.472 5.120 1.00 0.00 C ATOM 0 H THR A 33 -2.999 3.626 3.853 1.00 0.00 H new ATOM 0 HA THR A 33 -1.873 5.984 5.182 1.00 0.00 H new ATOM 0 HB THR A 33 0.150 5.210 4.086 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.837 4.139 2.475 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.317 2.899 4.934 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.537 3.927 6.109 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.455 2.809 5.073 1.00 0.00 H new ATOM 480 N SER A 34 -1.097 7.073 2.752 1.00 0.00 N ATOM 481 CA SER A 34 -1.147 8.086 1.712 1.00 0.00 C ATOM 482 C SER A 34 0.021 7.897 0.741 1.00 0.00 C ATOM 483 O SER A 34 -0.166 7.934 -0.474 1.00 0.00 O ATOM 484 CB SER A 34 -1.115 9.493 2.312 1.00 0.00 C ATOM 485 OG SER A 34 -2.235 10.273 1.903 1.00 0.00 O ATOM 0 H SER A 34 -0.166 6.890 3.125 1.00 0.00 H new ATOM 0 HA SER A 34 -2.085 7.973 1.169 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.100 9.423 3.400 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.195 9.994 2.012 1.00 0.00 H new ATOM 0 HG SER A 34 -2.179 11.164 2.308 1.00 0.00 H new ATOM 491 N THR A 35 1.199 7.697 1.314 1.00 0.00 N ATOM 492 CA THR A 35 2.396 7.501 0.514 1.00 0.00 C ATOM 493 C THR A 35 2.677 6.008 0.331 1.00 0.00 C ATOM 494 O THR A 35 2.009 5.169 0.934 1.00 0.00 O ATOM 495 CB THR A 35 3.543 8.257 1.188 1.00 0.00 C ATOM 496 OG1 THR A 35 3.611 7.692 2.494 1.00 0.00 O ATOM 497 CG2 THR A 35 3.208 9.729 1.436 1.00 0.00 C ATOM 0 H THR A 35 1.350 7.666 2.322 1.00 0.00 H new ATOM 0 HA THR A 35 2.270 7.901 -0.492 1.00 0.00 H new ATOM 0 HB THR A 35 4.437 8.188 0.568 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.398 8.042 2.961 1.00 0.00 H new ATOM 0 HG21 THR A 35 4.055 10.219 1.916 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.996 10.219 0.486 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.334 9.799 2.083 1.00 0.00 H new ATOM 505 N MET A 36 3.666 5.723 -0.503 1.00 0.00 N ATOM 506 CA MET A 36 4.043 4.346 -0.773 1.00 0.00 C ATOM 507 C MET A 36 4.639 3.686 0.472 1.00 0.00 C ATOM 508 O MET A 36 4.134 2.668 0.942 1.00 0.00 O ATOM 509 CB MET A 36 5.067 4.310 -1.910 1.00 0.00 C ATOM 510 CG MET A 36 5.472 2.872 -2.238 1.00 0.00 C ATOM 511 SD MET A 36 6.260 2.810 -3.839 1.00 0.00 S ATOM 512 CE MET A 36 5.504 1.335 -4.500 1.00 0.00 C ATOM 0 H MET A 36 4.218 6.422 -1.001 1.00 0.00 H new ATOM 0 HA MET A 36 3.148 3.794 -1.060 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.648 4.785 -2.797 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.949 4.885 -1.628 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.151 2.494 -1.474 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.593 2.227 -2.231 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.241 0.775 -5.075 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.136 0.716 -3.681 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.672 1.612 -5.148 1.00 0.00 H new ATOM 522 N GLU A 37 5.705 4.294 0.971 1.00 0.00 N ATOM 523 CA GLU A 37 6.376 3.779 2.153 1.00 0.00 C ATOM 524 C GLU A 37 5.348 3.349 3.201 1.00 0.00 C ATOM 525 O GLU A 37 5.289 2.178 3.575 1.00 0.00 O ATOM 526 CB GLU A 37 7.346 4.812 2.728 1.00 0.00 C ATOM 527 CG GLU A 37 8.726 4.690 2.079 1.00 0.00 C ATOM 528 CD GLU A 37 9.613 5.880 2.449 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.162 7.021 2.209 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.723 5.622 2.963 1.00 0.00 O ATOM 0 H GLU A 37 6.121 5.139 0.578 1.00 0.00 H new ATOM 0 HA GLU A 37 6.959 2.905 1.864 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.952 5.815 2.567 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.434 4.673 3.806 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.202 3.763 2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.619 4.635 0.996 1.00 0.00 H new ATOM 537 N GLN A 38 4.563 4.319 3.647 1.00 0.00 N ATOM 538 CA GLN A 38 3.540 4.056 4.645 1.00 0.00 C ATOM 539 C GLN A 38 2.860 2.714 4.367 1.00 0.00 C ATOM 540 O GLN A 38 2.854 1.828 5.220 1.00 0.00 O ATOM 541 CB GLN A 38 2.515 5.191 4.692 1.00 0.00 C ATOM 542 CG GLN A 38 3.139 6.471 5.250 1.00 0.00 C ATOM 543 CD GLN A 38 2.069 7.530 5.522 1.00 0.00 C ATOM 544 OE1 GLN A 38 1.315 7.456 6.478 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.044 8.516 4.630 1.00 0.00 N ATOM 0 H GLN A 38 4.615 5.289 3.335 1.00 0.00 H new ATOM 0 HA GLN A 38 4.019 4.003 5.623 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.128 5.378 3.690 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.668 4.895 5.311 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.676 6.246 6.172 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.870 6.861 4.542 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.704 8.517 3.852 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.365 9.271 4.723 1.00 0.00 H new ATOM 554 N ALA A 39 2.303 2.605 3.169 1.00 0.00 N ATOM 555 CA ALA A 39 1.622 1.386 2.768 1.00 0.00 C ATOM 556 C ALA A 39 2.428 0.176 3.245 1.00 0.00 C ATOM 557 O ALA A 39 1.866 -0.773 3.790 1.00 0.00 O ATOM 558 CB ALA A 39 1.419 1.390 1.252 1.00 0.00 C ATOM 0 H ALA A 39 2.310 3.341 2.463 1.00 0.00 H new ATOM 0 HA ALA A 39 0.636 1.328 3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.908 0.475 0.951 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.816 2.253 0.968 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.388 1.445 0.755 1.00 0.00 H new ATOM 564 N THR A 40 3.732 0.250 3.024 1.00 0.00 N ATOM 565 CA THR A 40 4.621 -0.828 3.425 1.00 0.00 C ATOM 566 C THR A 40 4.313 -1.268 4.857 1.00 0.00 C ATOM 567 O THR A 40 3.894 -2.402 5.085 1.00 0.00 O ATOM 568 CB THR A 40 6.061 -0.349 3.233 1.00 0.00 C ATOM 569 OG1 THR A 40 6.027 0.373 2.004 1.00 0.00 O ATOM 570 CG2 THR A 40 7.030 -1.501 2.961 1.00 0.00 C ATOM 0 H THR A 40 4.195 1.039 2.573 1.00 0.00 H new ATOM 0 HA THR A 40 4.473 -1.714 2.807 1.00 0.00 H new ATOM 0 HB THR A 40 6.383 0.195 4.121 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.831 1.316 2.184 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.038 -1.106 2.832 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.016 -2.194 3.802 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.727 -2.025 2.054 1.00 0.00 H new ATOM 578 N GLU A 41 4.533 -0.349 5.785 1.00 0.00 N ATOM 579 CA GLU A 41 4.284 -0.628 7.189 1.00 0.00 C ATOM 580 C GLU A 41 2.993 -1.434 7.349 1.00 0.00 C ATOM 581 O GLU A 41 3.021 -2.570 7.822 1.00 0.00 O ATOM 582 CB GLU A 41 4.227 0.665 8.004 1.00 0.00 C ATOM 583 CG GLU A 41 4.000 0.369 9.488 1.00 0.00 C ATOM 584 CD GLU A 41 3.075 1.411 10.120 1.00 0.00 C ATOM 585 OE1 GLU A 41 3.615 2.424 10.614 1.00 0.00 O ATOM 586 OE2 GLU A 41 1.848 1.170 10.094 1.00 0.00 O ATOM 0 H GLU A 41 4.881 0.590 5.592 1.00 0.00 H new ATOM 0 HA GLU A 41 5.112 -1.224 7.573 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.157 1.219 7.878 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.424 1.300 7.629 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.566 -0.624 9.602 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.956 0.361 10.011 1.00 0.00 H new ATOM 593 N TYR A 42 1.893 -0.816 6.947 1.00 0.00 N ATOM 594 CA TYR A 42 0.595 -1.461 7.039 1.00 0.00 C ATOM 595 C TYR A 42 0.688 -2.939 6.653 1.00 0.00 C ATOM 596 O TYR A 42 0.413 -3.816 7.470 1.00 0.00 O ATOM 597 CB TYR A 42 -0.307 -0.740 6.036 1.00 0.00 C ATOM 598 CG TYR A 42 -1.779 -1.151 6.115 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.194 -2.342 5.554 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.692 -0.332 6.747 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.579 -2.729 5.628 1.00 0.00 C ATOM 602 CE2 TYR A 42 -4.077 -0.719 6.821 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.452 -1.898 6.258 1.00 0.00 C ATOM 604 OH TYR A 42 -5.760 -2.264 6.328 1.00 0.00 O ATOM 0 H TYR A 42 1.874 0.126 6.556 1.00 0.00 H new ATOM 0 HA TYR A 42 0.212 -1.408 8.058 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.231 0.335 6.202 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.060 -0.934 5.028 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.480 -2.984 5.059 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.368 0.600 7.186 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.917 -3.658 5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.801 -0.087 7.313 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.270 -1.568 6.793 1.00 0.00 H new ATOM 614 N LEU A 43 1.078 -3.168 5.408 1.00 0.00 N ATOM 615 CA LEU A 43 1.211 -4.524 4.903 1.00 0.00 C ATOM 616 C LEU A 43 2.216 -5.289 5.768 1.00 0.00 C ATOM 617 O LEU A 43 1.995 -6.452 6.101 1.00 0.00 O ATOM 618 CB LEU A 43 1.566 -4.510 3.415 1.00 0.00 C ATOM 619 CG LEU A 43 0.435 -4.122 2.460 1.00 0.00 C ATOM 620 CD1 LEU A 43 0.970 -3.311 1.278 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.344 -5.358 2.002 1.00 0.00 C ATOM 0 H LEU A 43 1.306 -2.437 4.734 1.00 0.00 H new ATOM 0 HA LEU A 43 0.260 -5.052 4.975 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.395 -3.818 3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.925 -5.501 3.138 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.264 -3.482 2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.146 -3.048 0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.444 -2.401 1.646 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.701 -3.905 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.142 -5.055 1.324 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.330 -6.042 1.486 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.775 -5.858 2.869 1.00 0.00 H new ATOM 633 N LEU A 44 3.299 -4.604 6.105 1.00 0.00 N ATOM 634 CA LEU A 44 4.338 -5.205 6.924 1.00 0.00 C ATOM 635 C LEU A 44 3.710 -5.791 8.190 1.00 0.00 C ATOM 636 O LEU A 44 3.762 -7.000 8.410 1.00 0.00 O ATOM 637 CB LEU A 44 5.452 -4.193 7.203 1.00 0.00 C ATOM 638 CG LEU A 44 6.652 -4.238 6.255 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.575 -3.040 6.482 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.398 -5.568 6.378 1.00 0.00 C ATOM 0 H LEU A 44 3.479 -3.640 5.826 1.00 0.00 H new ATOM 0 HA LEU A 44 4.812 -6.030 6.392 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.023 -3.192 7.167 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.812 -4.350 8.220 1.00 0.00 H new ATOM 0 HG LEU A 44 6.282 -4.170 5.232 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.420 -3.096 5.796 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.024 -2.117 6.304 1.00 0.00 H new ATOM 0 HD13 LEU A 44 7.941 -3.052 7.509 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.246 -5.574 5.694 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.756 -5.691 7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.724 -6.388 6.128 1.00 0.00 H new