USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 26 SER OG : rot 180:sc= 0.0157 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.0564 X(o=-0.041,f=0.016) USER MOD Set 2.1: A 15 CYS SG : rot 170:sc= 0.283 USER MOD Set 2.2: A 18 CYS SG : rot -40:sc= 0.103 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -4.72! C(o=-12!,f=-14!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -7.57! C(o=-12!,f=-10!) USER MOD Single : A 13 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.12) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.062) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.155 K(o=-0.16,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.924 10.012 -3.546 1.00 0.00 N ATOM 137 CA HIS A 13 0.412 8.668 -3.302 1.00 0.00 C ATOM 138 C HIS A 13 -0.948 8.721 -2.613 1.00 0.00 C ATOM 139 O HIS A 13 -1.045 9.064 -1.435 1.00 0.00 O ATOM 140 CB HIS A 13 1.399 7.871 -2.448 1.00 0.00 C ATOM 141 CG HIS A 13 2.816 7.967 -2.924 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.363 7.093 -3.839 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.799 8.842 -2.607 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.622 7.424 -4.063 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.911 8.483 -3.328 1.00 0.00 N ATOM 0 HA HIS A 13 0.292 8.171 -4.265 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.345 8.226 -1.419 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.097 6.824 -2.440 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.723 9.668 -1.916 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.300 6.916 -4.733 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.814 8.957 -3.301 1.00 0.00 H new ATOM 153 N ARG A 14 -1.996 8.381 -3.356 1.00 0.00 N ATOM 154 CA ARG A 14 -3.351 8.391 -2.817 1.00 0.00 C ATOM 155 C ARG A 14 -3.740 7.011 -2.297 1.00 0.00 C ATOM 156 O ARG A 14 -3.368 5.990 -2.876 1.00 0.00 O ATOM 157 CB ARG A 14 -4.345 8.843 -3.888 1.00 0.00 C ATOM 158 CG ARG A 14 -5.796 8.775 -3.440 1.00 0.00 C ATOM 159 CD ARG A 14 -6.747 8.797 -4.626 1.00 0.00 C ATOM 160 NE ARG A 14 -6.532 7.664 -5.521 1.00 0.00 N ATOM 161 CZ ARG A 14 -5.700 7.692 -6.557 1.00 0.00 C ATOM 162 NH1 ARG A 14 -5.009 8.791 -6.826 1.00 0.00 N ATOM 163 NH2 ARG A 14 -5.559 6.620 -7.326 1.00 0.00 N ATOM 0 H ARG A 14 -1.933 8.095 -4.333 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.379 9.094 -1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.111 9.867 -4.180 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.218 8.222 -4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.957 7.866 -2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.014 9.616 -2.782 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.776 8.784 -4.266 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.614 9.727 -5.180 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.049 6.803 -5.341 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.115 9.617 -6.237 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.371 8.810 -7.622 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.090 5.773 -7.122 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.920 6.643 -8.121 1.00 0.00 H new ATOM 177 N CYS A 15 -4.490 6.987 -1.200 1.00 0.00 N ATOM 178 CA CYS A 15 -4.929 5.733 -0.600 1.00 0.00 C ATOM 179 C CYS A 15 -6.237 5.258 -1.228 1.00 0.00 C ATOM 180 O CYS A 15 -6.992 6.052 -1.790 1.00 0.00 O ATOM 181 CB CYS A 15 -5.107 5.901 0.910 1.00 0.00 C ATOM 182 SG CYS A 15 -5.804 4.439 1.743 1.00 0.00 S ATOM 0 H CYS A 15 -4.807 7.823 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.162 4.981 -0.787 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.140 6.133 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.757 6.756 1.096 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.727 4.596 3.031 1.00 0.00 H new ATOM 187 N SER A 16 -6.498 3.959 -1.127 1.00 0.00 N ATOM 188 CA SER A 16 -7.712 3.377 -1.688 1.00 0.00 C ATOM 189 C SER A 16 -8.688 2.989 -0.582 1.00 0.00 C ATOM 190 O SER A 16 -9.904 3.009 -0.777 1.00 0.00 O ATOM 191 CB SER A 16 -7.370 2.151 -2.536 1.00 0.00 C ATOM 192 OG SER A 16 -6.950 2.531 -3.835 1.00 0.00 O ATOM 0 H SER A 16 -5.885 3.289 -0.662 1.00 0.00 H new ATOM 0 HA SER A 16 -8.187 4.126 -2.321 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.582 1.576 -2.049 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.241 1.500 -2.608 1.00 0.00 H new ATOM 0 HG SER A 16 -6.736 1.730 -4.357 1.00 0.00 H new ATOM 198 N ASP A 17 -8.148 2.634 0.579 1.00 0.00 N ATOM 199 CA ASP A 17 -8.970 2.242 1.717 1.00 0.00 C ATOM 200 C ASP A 17 -9.906 3.374 2.128 1.00 0.00 C ATOM 201 O ASP A 17 -11.112 3.173 2.278 1.00 0.00 O ATOM 202 CB ASP A 17 -8.085 1.841 2.899 1.00 0.00 C ATOM 203 CG ASP A 17 -7.039 0.813 2.516 1.00 0.00 C ATOM 204 OD1 ASP A 17 -7.382 -0.139 1.784 1.00 0.00 O ATOM 205 OD2 ASP A 17 -5.876 0.961 2.948 1.00 0.00 O ATOM 0 H ASP A 17 -7.144 2.610 0.756 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.575 1.386 1.418 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.591 2.728 3.296 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.710 1.440 3.697 1.00 0.00 H new ATOM 210 N CYS A 18 -9.343 4.564 2.309 1.00 0.00 N ATOM 211 CA CYS A 18 -10.126 5.729 2.703 1.00 0.00 C ATOM 212 C CYS A 18 -10.232 6.728 1.555 1.00 0.00 C ATOM 213 O CYS A 18 -11.308 7.253 1.272 1.00 0.00 O ATOM 214 CB CYS A 18 -9.497 6.403 3.924 1.00 0.00 C ATOM 215 SG CYS A 18 -7.746 6.856 3.702 1.00 0.00 S ATOM 0 H CYS A 18 -8.347 4.747 2.189 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.130 5.390 2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.066 7.301 4.164 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.583 5.733 4.780 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.132 5.911 3.054 1.00 0.00 H new ATOM 220 N GLY A 19 -9.106 6.985 0.896 1.00 0.00 N ATOM 221 CA GLY A 19 -9.094 7.920 -0.214 1.00 0.00 C ATOM 222 C GLY A 19 -8.327 9.188 0.104 1.00 0.00 C ATOM 223 O GLY A 19 -8.693 10.274 -0.346 1.00 0.00 O ATOM 0 H GLY A 19 -8.203 6.563 1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.649 7.439 -1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.119 8.176 -0.480 1.00 0.00 H new ATOM 227 N LYS A 20 -7.260 9.052 0.884 1.00 0.00 N ATOM 228 CA LYS A 20 -6.439 10.195 1.264 1.00 0.00 C ATOM 229 C LYS A 20 -5.339 10.441 0.236 1.00 0.00 C ATOM 230 O LYS A 20 -5.209 9.698 -0.738 1.00 0.00 O ATOM 231 CB LYS A 20 -5.818 9.967 2.645 1.00 0.00 C ATOM 232 CG LYS A 20 -6.669 10.493 3.788 1.00 0.00 C ATOM 233 CD LYS A 20 -5.954 10.361 5.122 1.00 0.00 C ATOM 234 CE LYS A 20 -5.118 11.594 5.430 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.964 12.750 5.837 1.00 0.00 N ATOM 0 H LYS A 20 -6.944 8.161 1.266 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.081 11.075 1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.652 8.899 2.788 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.841 10.449 2.679 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.915 11.540 3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.611 9.946 3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.686 10.209 5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.313 9.480 5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.411 11.363 6.227 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.532 11.864 4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.363 13.493 6.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.461 13.126 5.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.660 12.439 6.545 1.00 0.00 H new ATOM 249 N PHE A 21 -4.550 11.487 0.458 1.00 0.00 N ATOM 250 CA PHE A 21 -3.462 11.830 -0.450 1.00 0.00 C ATOM 251 C PHE A 21 -2.168 12.074 0.321 1.00 0.00 C ATOM 252 O PHE A 21 -2.191 12.496 1.477 1.00 0.00 O ATOM 253 CB PHE A 21 -3.823 13.071 -1.268 1.00 0.00 C ATOM 254 CG PHE A 21 -2.873 13.342 -2.399 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.986 12.653 -3.596 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.866 14.284 -2.265 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.113 12.900 -4.639 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.991 14.535 -3.304 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.113 13.842 -4.492 1.00 0.00 C ATOM 0 H PHE A 21 -4.644 12.112 1.259 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.309 10.990 -1.127 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.829 12.951 -1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.845 13.938 -0.607 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.765 11.915 -3.715 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.764 14.828 -1.338 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.212 12.357 -5.567 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.211 15.273 -3.187 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.428 14.036 -5.304 1.00 0.00 H new ATOM 269 N PHE A 22 -1.040 11.804 -0.328 1.00 0.00 N ATOM 270 CA PHE A 22 0.265 11.993 0.296 1.00 0.00 C ATOM 271 C PHE A 22 1.312 12.387 -0.742 1.00 0.00 C ATOM 272 O PHE A 22 1.115 12.196 -1.943 1.00 0.00 O ATOM 273 CB PHE A 22 0.699 10.714 1.016 1.00 0.00 C ATOM 274 CG PHE A 22 -0.280 10.250 2.056 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.535 9.793 1.689 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.055 10.269 3.400 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.438 9.365 2.644 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.843 9.843 4.359 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.092 9.389 3.980 1.00 0.00 C ATOM 0 H PHE A 22 -1.003 11.454 -1.285 1.00 0.00 H new ATOM 0 HA PHE A 22 0.179 12.800 1.024 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.838 9.922 0.280 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.666 10.883 1.489 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.811 9.771 0.645 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.030 10.621 3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.414 9.012 2.345 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.569 9.865 5.404 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.796 9.054 4.727 1.00 0.00 H new ATOM 289 N LEU A 23 2.425 12.937 -0.270 1.00 0.00 N ATOM 290 CA LEU A 23 3.505 13.359 -1.156 1.00 0.00 C ATOM 291 C LEU A 23 4.762 12.529 -0.917 1.00 0.00 C ATOM 292 O LEU A 23 5.580 12.351 -1.819 1.00 0.00 O ATOM 293 CB LEU A 23 3.812 14.843 -0.947 1.00 0.00 C ATOM 294 CG LEU A 23 2.755 15.825 -1.452 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.701 15.817 -2.972 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.392 15.489 -0.866 1.00 0.00 C ATOM 0 H LEU A 23 2.604 13.101 0.721 1.00 0.00 H new ATOM 0 HA LEU A 23 3.180 13.203 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.960 15.016 0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.756 15.071 -1.441 1.00 0.00 H new ATOM 0 HG LEU A 23 3.032 16.827 -1.125 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.943 16.522 -3.313 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.673 16.107 -3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.449 14.816 -3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.652 16.198 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.107 14.479 -1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.439 15.548 0.221 1.00 0.00 H new ATOM 308 N GLN A 24 4.906 12.022 0.303 1.00 0.00 N ATOM 309 CA GLN A 24 6.063 11.209 0.660 1.00 0.00 C ATOM 310 C GLN A 24 5.675 9.741 0.795 1.00 0.00 C ATOM 311 O GLN A 24 4.948 9.362 1.713 1.00 0.00 O ATOM 312 CB GLN A 24 6.680 11.708 1.968 1.00 0.00 C ATOM 313 CG GLN A 24 6.929 13.208 1.990 1.00 0.00 C ATOM 314 CD GLN A 24 8.096 13.593 2.877 1.00 0.00 C ATOM 315 OE1 GLN A 24 7.912 13.995 4.026 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.308 13.471 2.347 1.00 0.00 N ATOM 0 H GLN A 24 4.237 12.160 1.060 1.00 0.00 H new ATOM 0 HA GLN A 24 6.799 11.300 -0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.020 11.445 2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.624 11.189 2.136 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.119 13.556 0.975 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.030 13.717 2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.415 13.134 1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.132 13.715 2.897 1.00 0.00 H new ATOM 325 N ALA A 25 6.165 8.917 -0.126 1.00 0.00 N ATOM 326 CA ALA A 25 5.871 7.490 -0.109 1.00 0.00 C ATOM 327 C ALA A 25 5.841 6.953 1.318 1.00 0.00 C ATOM 328 O ALA A 25 4.850 6.363 1.749 1.00 0.00 O ATOM 329 CB ALA A 25 6.895 6.730 -0.939 1.00 0.00 C ATOM 0 H ALA A 25 6.768 9.214 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 25 4.883 7.342 -0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.663 5.665 -0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.866 7.087 -1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.891 6.893 -0.527 1.00 0.00 H new ATOM 335 N SER A 26 6.933 7.160 2.047 1.00 0.00 N ATOM 336 CA SER A 26 7.034 6.692 3.424 1.00 0.00 C ATOM 337 C SER A 26 5.773 7.042 4.210 1.00 0.00 C ATOM 338 O SER A 26 5.173 6.184 4.855 1.00 0.00 O ATOM 339 CB SER A 26 8.259 7.305 4.105 1.00 0.00 C ATOM 340 OG SER A 26 8.558 8.581 3.565 1.00 0.00 O ATOM 0 H SER A 26 7.761 7.649 1.706 1.00 0.00 H new ATOM 0 HA SER A 26 7.142 5.607 3.406 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.077 7.394 5.176 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.117 6.644 3.981 1.00 0.00 H new ATOM 0 HG SER A 26 9.344 8.952 4.018 1.00 0.00 H new ATOM 346 N ASN A 27 5.378 8.310 4.149 1.00 0.00 N ATOM 347 CA ASN A 27 4.189 8.774 4.854 1.00 0.00 C ATOM 348 C ASN A 27 2.939 8.067 4.338 1.00 0.00 C ATOM 349 O ASN A 27 1.956 7.914 5.063 1.00 0.00 O ATOM 350 CB ASN A 27 4.035 10.288 4.694 1.00 0.00 C ATOM 351 CG ASN A 27 4.893 11.063 5.675 1.00 0.00 C ATOM 352 OD1 ASN A 27 4.379 11.731 6.573 1.00 0.00 O ATOM 353 ND2 ASN A 27 6.207 10.978 5.508 1.00 0.00 N ATOM 0 H ASN A 27 5.864 9.034 3.619 1.00 0.00 H new ATOM 0 HA ASN A 27 4.308 8.537 5.911 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.304 10.572 3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.989 10.561 4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.835 11.478 6.138 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.589 10.412 4.750 1.00 0.00 H new ATOM 360 N PHE A 28 2.985 7.638 3.082 1.00 0.00 N ATOM 361 CA PHE A 28 1.857 6.948 2.468 1.00 0.00 C ATOM 362 C PHE A 28 1.791 5.495 2.932 1.00 0.00 C ATOM 363 O PHE A 28 0.709 4.919 3.050 1.00 0.00 O ATOM 364 CB PHE A 28 1.966 7.003 0.943 1.00 0.00 C ATOM 365 CG PHE A 28 1.050 6.042 0.241 1.00 0.00 C ATOM 366 CD1 PHE A 28 1.468 4.753 -0.049 1.00 0.00 C ATOM 367 CD2 PHE A 28 -0.229 6.427 -0.129 1.00 0.00 C ATOM 368 CE1 PHE A 28 0.628 3.865 -0.695 1.00 0.00 C ATOM 369 CE2 PHE A 28 -1.073 5.543 -0.774 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.644 4.262 -1.059 1.00 0.00 C ATOM 0 H PHE A 28 3.792 7.756 2.469 1.00 0.00 H new ATOM 0 HA PHE A 28 0.942 7.453 2.778 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.743 8.016 0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.995 6.790 0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.462 4.438 0.233 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.570 7.428 0.089 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.966 2.863 -0.915 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.068 5.854 -1.055 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.302 3.571 -1.566 1.00 0.00 H new ATOM 380 N ILE A 29 2.955 4.910 3.192 1.00 0.00 N ATOM 381 CA ILE A 29 3.029 3.526 3.643 1.00 0.00 C ATOM 382 C ILE A 29 2.529 3.387 5.076 1.00 0.00 C ATOM 383 O ILE A 29 1.689 2.537 5.370 1.00 0.00 O ATOM 384 CB ILE A 29 4.468 2.983 3.558 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.991 3.083 2.124 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.521 1.544 4.048 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.436 2.660 1.976 1.00 0.00 C ATOM 0 H ILE A 29 3.859 5.372 3.098 1.00 0.00 H new ATOM 0 HA ILE A 29 2.389 2.943 2.980 1.00 0.00 H new ATOM 0 HB ILE A 29 5.107 3.589 4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.371 2.463 1.476 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.885 4.111 1.778 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.544 1.175 3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.186 1.500 5.084 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.871 0.925 3.430 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.739 2.757 0.933 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.067 3.296 2.597 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.545 1.622 2.291 1.00 0.00 H new ATOM 399 N GLN A 30 3.050 4.229 5.963 1.00 0.00 N ATOM 400 CA GLN A 30 2.654 4.200 7.366 1.00 0.00 C ATOM 401 C GLN A 30 1.180 4.558 7.524 1.00 0.00 C ATOM 402 O GLN A 30 0.631 4.500 8.625 1.00 0.00 O ATOM 403 CB GLN A 30 3.516 5.167 8.181 1.00 0.00 C ATOM 404 CG GLN A 30 4.999 5.081 7.857 1.00 0.00 C ATOM 405 CD GLN A 30 5.875 5.533 9.009 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.517 5.372 10.176 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.030 6.103 8.686 1.00 0.00 N ATOM 0 H GLN A 30 3.746 4.939 5.735 1.00 0.00 H new ATOM 0 HA GLN A 30 2.805 3.187 7.739 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.172 6.186 8.003 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.372 4.963 9.242 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.251 4.053 7.595 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.212 5.694 6.981 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.286 6.216 7.705 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.661 6.428 9.419 1.00 0.00 H new ATOM 416 N HIS A 31 0.544 4.927 6.417 1.00 0.00 N ATOM 417 CA HIS A 31 -0.867 5.294 6.432 1.00 0.00 C ATOM 418 C HIS A 31 -1.741 4.111 6.028 1.00 0.00 C ATOM 419 O HIS A 31 -2.844 3.935 6.546 1.00 0.00 O ATOM 420 CB HIS A 31 -1.120 6.474 5.493 1.00 0.00 C ATOM 421 CG HIS A 31 -2.540 6.577 5.029 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.536 7.162 5.782 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.129 6.168 3.881 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.677 7.106 5.118 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.457 6.508 3.961 1.00 0.00 N ATOM 0 H HIS A 31 0.984 4.980 5.498 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.129 5.586 7.449 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.845 7.398 6.002 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.468 6.382 4.624 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.411 7.574 6.707 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.645 5.667 3.056 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.628 7.485 5.463 1.00 0.00 H new ATOM 433 N ARG A 32 -1.240 3.302 5.099 1.00 0.00 N ATOM 434 CA ARG A 32 -1.976 2.136 4.625 1.00 0.00 C ATOM 435 C ARG A 32 -2.056 1.065 5.708 1.00 0.00 C ATOM 436 O ARG A 32 -2.790 0.086 5.574 1.00 0.00 O ATOM 437 CB ARG A 32 -1.310 1.562 3.373 1.00 0.00 C ATOM 438 CG ARG A 32 -1.112 2.583 2.265 1.00 0.00 C ATOM 439 CD ARG A 32 -2.303 2.621 1.322 1.00 0.00 C ATOM 440 NE ARG A 32 -2.507 1.342 0.646 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.253 1.198 -0.444 1.00 0.00 C ATOM 442 NH1 ARG A 32 -3.862 2.247 -0.978 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.390 0.001 -1.002 1.00 0.00 N ATOM 0 H ARG A 32 -0.328 3.433 4.660 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.989 2.453 4.378 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.342 1.143 3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.917 0.740 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.961 3.570 2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.210 2.341 1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.201 2.882 1.882 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.152 3.404 0.579 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.052 0.515 1.032 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.759 3.168 -0.552 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.434 2.133 -1.815 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.922 -0.808 -0.594 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.963 -0.109 -1.839 1.00 0.00 H new ATOM 457 N ARG A 33 -1.296 1.258 6.781 1.00 0.00 N ATOM 458 CA ARG A 33 -1.279 0.308 7.887 1.00 0.00 C ATOM 459 C ARG A 33 -2.518 0.472 8.763 1.00 0.00 C ATOM 460 O ARG A 33 -3.101 -0.511 9.221 1.00 0.00 O ATOM 461 CB ARG A 33 -0.017 0.496 8.730 1.00 0.00 C ATOM 462 CG ARG A 33 1.029 1.380 8.071 1.00 0.00 C ATOM 463 CD ARG A 33 2.435 1.002 8.511 1.00 0.00 C ATOM 464 NE ARG A 33 2.863 1.759 9.686 1.00 0.00 N ATOM 465 CZ ARG A 33 2.589 1.395 10.934 1.00 0.00 C ATOM 466 NH1 ARG A 33 1.893 0.291 11.168 1.00 0.00 N ATOM 467 NH2 ARG A 33 3.013 2.135 11.950 1.00 0.00 N ATOM 0 H ARG A 33 -0.684 2.064 6.908 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.281 -0.698 7.469 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.293 0.929 9.691 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.422 -0.481 8.935 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.950 1.293 6.987 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.836 2.423 8.322 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.471 -0.064 8.734 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.131 1.180 7.692 1.00 0.00 H new ATOM 0 HE ARG A 33 3.401 2.613 9.540 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.567 -0.281 10.389 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.684 0.014 12.127 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.550 2.984 11.773 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.802 1.855 12.908 1.00 0.00 H new ATOM 481 N ILE A 34 -2.913 1.720 8.992 1.00 0.00 N ATOM 482 CA ILE A 34 -4.082 2.012 9.813 1.00 0.00 C ATOM 483 C ILE A 34 -5.265 1.135 9.416 1.00 0.00 C ATOM 484 O ILE A 34 -6.114 0.806 10.246 1.00 0.00 O ATOM 485 CB ILE A 34 -4.494 3.492 9.699 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.383 3.703 8.472 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.262 4.381 9.627 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.872 5.127 8.318 1.00 0.00 C ATOM 0 H ILE A 34 -2.441 2.545 8.621 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.804 1.799 10.845 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.063 3.765 10.588 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.828 3.419 7.578 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.243 3.037 8.538 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.570 5.424 9.547 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.664 4.248 10.528 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.668 4.110 8.754 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.496 5.203 7.428 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.455 5.408 9.195 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.017 5.797 8.220 1.00 0.00 H new ATOM 500 N HIS A 35 -5.314 0.757 8.143 1.00 0.00 N ATOM 501 CA HIS A 35 -6.392 -0.085 7.636 1.00 0.00 C ATOM 502 C HIS A 35 -6.092 -1.560 7.885 1.00 0.00 C ATOM 503 O HIS A 35 -7.002 -2.387 7.958 1.00 0.00 O ATOM 504 CB HIS A 35 -6.599 0.160 6.141 1.00 0.00 C ATOM 505 CG HIS A 35 -6.682 1.610 5.778 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.724 2.425 6.166 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.844 2.392 5.058 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.524 3.645 5.700 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.389 3.651 5.024 1.00 0.00 N ATOM 0 H HIS A 35 -4.620 1.020 7.443 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.306 0.177 8.169 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.778 -0.298 5.589 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.514 -0.339 5.823 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.525 2.132 6.726 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.918 2.083 4.596 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.177 4.493 5.847 1.00 0.00 H new