USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 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 15 CYS SG : rot 166:sc= 0.653 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -1.5 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.15! K(o=-12!,f=-14) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -7.25! C(o=-12!,f=-15!) USER MOD Single : A 13 HIS : no HD1:sc= -5.73! C(o=-5.7!,f=-5.6!) USER MOD Single : A 14 GLN : amide:sc= -0.0826 K(o=-0.083,f=-1.7!) USER MOD Single : A 16 HIS : no HE2:sc= -0.495 K(o=-0.5,f=-3.2!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.43! C(o=-3.4!,f=-3.6!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.520 0.031 -1.705 1.00 0.00 N ATOM 136 CA HIS A 13 -7.540 1.048 -1.340 1.00 0.00 C ATOM 137 C HIS A 13 -6.198 0.411 -0.995 1.00 0.00 C ATOM 138 O HIS A 13 -5.882 0.204 0.177 1.00 0.00 O ATOM 139 CB HIS A 13 -8.046 1.872 -0.156 1.00 0.00 C ATOM 140 CG HIS A 13 -9.536 2.021 -0.123 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.232 2.829 -0.997 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.464 1.458 0.686 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.523 2.757 -0.727 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.691 1.931 0.290 1.00 0.00 N ATOM 0 HA HIS A 13 -7.400 1.706 -2.198 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.715 1.402 0.770 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.591 2.862 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.275 0.766 1.493 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.308 3.284 -1.249 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.586 1.685 0.712 1.00 0.00 H new ATOM 152 N GLN A 14 -5.413 0.101 -2.022 1.00 0.00 N ATOM 153 CA GLN A 14 -4.106 -0.515 -1.826 1.00 0.00 C ATOM 154 C GLN A 14 -2.987 0.483 -2.109 1.00 0.00 C ATOM 155 O GLN A 14 -2.990 1.160 -3.137 1.00 0.00 O ATOM 156 CB GLN A 14 -3.955 -1.739 -2.731 1.00 0.00 C ATOM 157 CG GLN A 14 -2.960 -2.762 -2.208 1.00 0.00 C ATOM 158 CD GLN A 14 -2.469 -3.704 -3.289 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.555 -3.401 -4.479 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.949 -4.856 -2.880 1.00 0.00 N ATOM 0 H GLN A 14 -5.659 0.266 -2.998 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.033 -0.831 -0.785 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.928 -2.217 -2.847 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.640 -1.412 -3.722 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.108 -2.243 -1.769 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.426 -3.341 -1.411 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.897 -5.067 -1.883 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.602 -5.530 -3.563 1.00 0.00 H new ATOM 169 N CYS A 15 -2.032 0.568 -1.189 1.00 0.00 N ATOM 170 CA CYS A 15 -0.907 1.483 -1.338 1.00 0.00 C ATOM 171 C CYS A 15 0.101 0.947 -2.351 1.00 0.00 C ATOM 172 O CYS A 15 0.248 -0.265 -2.514 1.00 0.00 O ATOM 173 CB CYS A 15 -0.221 1.704 0.012 1.00 0.00 C ATOM 174 SG CYS A 15 1.035 3.025 0.000 1.00 0.00 S ATOM 0 H CYS A 15 -2.015 0.014 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.291 2.435 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.979 1.944 0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.250 0.772 0.325 1.00 0.00 H new ATOM 0 HG CYS A 15 1.338 3.347 1.223 1.00 0.00 H new ATOM 179 N HIS A 16 0.792 1.857 -3.029 1.00 0.00 N ATOM 180 CA HIS A 16 1.786 1.476 -4.025 1.00 0.00 C ATOM 181 C HIS A 16 3.200 1.679 -3.488 1.00 0.00 C ATOM 182 O HIS A 16 4.166 1.158 -4.045 1.00 0.00 O ATOM 183 CB HIS A 16 1.593 2.289 -5.306 1.00 0.00 C ATOM 184 CG HIS A 16 2.349 1.746 -6.480 1.00 0.00 C ATOM 185 ND1 HIS A 16 3.726 1.728 -6.545 1.00 0.00 N ATOM 186 CD2 HIS A 16 1.912 1.198 -7.637 1.00 0.00 C ATOM 187 CE1 HIS A 16 4.103 1.194 -7.693 1.00 0.00 C ATOM 188 NE2 HIS A 16 3.021 0.863 -8.374 1.00 0.00 N ATOM 0 H HIS A 16 0.682 2.864 -2.907 1.00 0.00 H new ATOM 0 HA HIS A 16 1.651 0.418 -4.251 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.531 2.319 -5.551 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.908 3.317 -5.125 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.355 2.073 -5.820 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.882 1.051 -7.927 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.123 1.052 -8.019 1.00 0.00 H new ATOM 196 N GLU A 17 3.312 2.440 -2.404 1.00 0.00 N ATOM 197 CA GLU A 17 4.608 2.712 -1.793 1.00 0.00 C ATOM 198 C GLU A 17 5.117 1.493 -1.029 1.00 0.00 C ATOM 199 O GLU A 17 6.305 1.173 -1.069 1.00 0.00 O ATOM 200 CB GLU A 17 4.510 3.914 -0.851 1.00 0.00 C ATOM 201 CG GLU A 17 3.770 5.098 -1.450 1.00 0.00 C ATOM 202 CD GLU A 17 4.637 5.914 -2.389 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.580 5.342 -2.975 1.00 0.00 O ATOM 204 OE2 GLU A 17 4.372 7.126 -2.538 1.00 0.00 O ATOM 0 H GLU A 17 2.522 2.879 -1.931 1.00 0.00 H new ATOM 0 HA GLU A 17 5.316 2.940 -2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.006 3.607 0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.515 4.229 -0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.894 4.739 -1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.408 5.739 -0.647 1.00 0.00 H new ATOM 211 N CYS A 18 4.209 0.817 -0.334 1.00 0.00 N ATOM 212 CA CYS A 18 4.563 -0.366 0.441 1.00 0.00 C ATOM 213 C CYS A 18 3.749 -1.575 -0.010 1.00 0.00 C ATOM 214 O CYS A 18 4.258 -2.694 -0.066 1.00 0.00 O ATOM 215 CB CYS A 18 4.336 -0.111 1.932 1.00 0.00 C ATOM 216 SG CYS A 18 2.608 0.267 2.368 1.00 0.00 S ATOM 0 H CYS A 18 3.221 1.068 -0.292 1.00 0.00 H new ATOM 0 HA CYS A 18 5.619 -0.578 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.657 -0.989 2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.969 0.718 2.248 1.00 0.00 H new ATOM 0 HG CYS A 18 2.153 1.191 1.575 1.00 0.00 H new ATOM 221 N GLY A 19 2.480 -1.341 -0.331 1.00 0.00 N ATOM 222 CA GLY A 19 1.615 -2.420 -0.772 1.00 0.00 C ATOM 223 C GLY A 19 0.604 -2.822 0.283 1.00 0.00 C ATOM 224 O GLY A 19 0.197 -3.982 0.352 1.00 0.00 O ATOM 0 H GLY A 19 2.036 -0.424 -0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.089 -2.113 -1.676 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.224 -3.285 -1.035 1.00 0.00 H new ATOM 228 N ARG A 20 0.200 -1.862 1.109 1.00 0.00 N ATOM 229 CA ARG A 20 -0.767 -2.123 2.168 1.00 0.00 C ATOM 230 C ARG A 20 -2.191 -2.112 1.619 1.00 0.00 C ATOM 231 O ARG A 20 -2.433 -1.657 0.502 1.00 0.00 O ATOM 232 CB ARG A 20 -0.630 -1.083 3.281 1.00 0.00 C ATOM 233 CG ARG A 20 0.355 -1.480 4.368 1.00 0.00 C ATOM 234 CD ARG A 20 0.146 -0.663 5.634 1.00 0.00 C ATOM 235 NE ARG A 20 0.878 -1.218 6.770 1.00 0.00 N ATOM 236 CZ ARG A 20 1.103 -0.550 7.896 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.657 0.690 8.035 1.00 0.00 N ATOM 238 NH2 ARG A 20 1.777 -1.123 8.885 1.00 0.00 N ATOM 0 H ARG A 20 0.527 -0.897 1.065 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.561 -3.112 2.577 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.314 -0.136 2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.608 -0.915 3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.241 -2.540 4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.374 -1.339 4.007 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.469 0.363 5.461 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.917 -0.627 5.871 1.00 0.00 H new ATOM 0 HE ARG A 20 1.236 -2.170 6.694 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.139 1.134 7.276 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.831 1.201 8.901 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.123 -2.077 8.781 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.949 -0.609 9.749 1.00 0.00 H new ATOM 252 N GLY A 21 -3.130 -2.617 2.413 1.00 0.00 N ATOM 253 CA GLY A 21 -4.518 -2.656 1.990 1.00 0.00 C ATOM 254 C GLY A 21 -5.465 -2.149 3.059 1.00 0.00 C ATOM 255 O GLY A 21 -5.383 -2.560 4.217 1.00 0.00 O ATOM 0 H GLY A 21 -2.954 -3.000 3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.637 -2.054 1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.786 -3.679 1.728 1.00 0.00 H new ATOM 259 N PHE A 22 -6.366 -1.252 2.672 1.00 0.00 N ATOM 260 CA PHE A 22 -7.331 -0.686 3.607 1.00 0.00 C ATOM 261 C PHE A 22 -8.756 -0.854 3.086 1.00 0.00 C ATOM 262 O PHE A 22 -8.980 -0.962 1.880 1.00 0.00 O ATOM 263 CB PHE A 22 -7.035 0.796 3.844 1.00 0.00 C ATOM 264 CG PHE A 22 -5.649 1.055 4.362 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.582 1.191 3.487 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.413 1.163 5.723 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.306 1.428 3.962 1.00 0.00 C ATOM 268 CE2 PHE A 22 -4.138 1.400 6.203 1.00 0.00 C ATOM 269 CZ PHE A 22 -3.084 1.534 5.321 1.00 0.00 C ATOM 0 H PHE A 22 -6.448 -0.902 1.718 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.242 -1.223 4.551 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.172 1.340 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.760 1.194 4.554 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.750 1.111 2.423 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.234 1.061 6.417 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.483 1.530 3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.967 1.480 7.266 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.088 1.721 5.693 1.00 0.00 H new ATOM 279 N THR A 23 -9.717 -0.876 4.005 1.00 0.00 N ATOM 280 CA THR A 23 -11.119 -1.033 3.640 1.00 0.00 C ATOM 281 C THR A 23 -11.740 0.305 3.256 1.00 0.00 C ATOM 282 O THR A 23 -12.514 0.391 2.301 1.00 0.00 O ATOM 283 CB THR A 23 -11.933 -1.652 4.792 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.414 -2.946 5.118 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.402 -1.770 4.414 1.00 0.00 C ATOM 0 H THR A 23 -9.549 -0.787 5.007 1.00 0.00 H new ATOM 0 HA THR A 23 -11.149 -1.704 2.782 1.00 0.00 H new ATOM 0 HB THR A 23 -11.849 -0.998 5.660 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.936 -3.332 5.852 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.957 -2.210 5.243 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.802 -0.780 4.194 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.501 -2.405 3.534 1.00 0.00 H new ATOM 293 N LEU A 24 -11.397 1.348 4.005 1.00 0.00 N ATOM 294 CA LEU A 24 -11.921 2.684 3.742 1.00 0.00 C ATOM 295 C LEU A 24 -10.846 3.581 3.138 1.00 0.00 C ATOM 296 O LEU A 24 -9.655 3.395 3.386 1.00 0.00 O ATOM 297 CB LEU A 24 -12.456 3.306 5.033 1.00 0.00 C ATOM 298 CG LEU A 24 -13.835 2.827 5.488 1.00 0.00 C ATOM 299 CD1 LEU A 24 -14.095 3.242 6.928 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.919 3.372 4.570 1.00 0.00 C ATOM 0 H LEU A 24 -10.759 1.294 4.799 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.737 2.594 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.742 3.106 5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.494 4.388 4.903 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.856 1.738 5.435 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -15.081 2.893 7.235 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.336 2.803 7.576 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.054 4.328 7.007 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.894 3.021 4.909 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.899 4.462 4.590 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.742 3.025 3.552 1.00 0.00 H new ATOM 312 N LYS A 25 -11.275 4.558 2.346 1.00 0.00 N ATOM 313 CA LYS A 25 -10.350 5.488 1.709 1.00 0.00 C ATOM 314 C LYS A 25 -9.520 6.230 2.751 1.00 0.00 C ATOM 315 O LYS A 25 -8.301 6.070 2.817 1.00 0.00 O ATOM 316 CB LYS A 25 -11.118 6.491 0.845 1.00 0.00 C ATOM 317 CG LYS A 25 -11.268 6.057 -0.603 1.00 0.00 C ATOM 318 CD LYS A 25 -9.927 6.020 -1.316 1.00 0.00 C ATOM 319 CE LYS A 25 -9.625 7.343 -2.004 1.00 0.00 C ATOM 320 NZ LYS A 25 -8.252 7.368 -2.580 1.00 0.00 N ATOM 0 H LYS A 25 -12.258 4.726 2.130 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.675 4.913 1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.108 6.644 1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.605 7.452 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.729 5.070 -0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.938 6.743 -1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.138 5.793 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.928 5.217 -2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.354 7.515 -2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.733 8.158 -1.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.085 8.286 -3.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.555 7.229 -1.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.156 6.607 -3.282 1.00 0.00 H new ATOM 334 N SER A 26 -10.188 7.040 3.566 1.00 0.00 N ATOM 335 CA SER A 26 -9.511 7.809 4.604 1.00 0.00 C ATOM 336 C SER A 26 -8.327 7.031 5.170 1.00 0.00 C ATOM 337 O SER A 26 -7.255 7.592 5.401 1.00 0.00 O ATOM 338 CB SER A 26 -10.489 8.160 5.727 1.00 0.00 C ATOM 339 OG SER A 26 -11.458 9.094 5.286 1.00 0.00 O ATOM 0 H SER A 26 -11.198 7.181 3.528 1.00 0.00 H new ATOM 0 HA SER A 26 -9.138 8.730 4.156 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.985 7.255 6.078 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.941 8.572 6.575 1.00 0.00 H new ATOM 0 HG SER A 26 -12.072 9.300 6.021 1.00 0.00 H new ATOM 345 N HIS A 27 -8.528 5.736 5.391 1.00 0.00 N ATOM 346 CA HIS A 27 -7.477 4.880 5.929 1.00 0.00 C ATOM 347 C HIS A 27 -6.237 4.918 5.041 1.00 0.00 C ATOM 348 O HIS A 27 -5.156 5.312 5.481 1.00 0.00 O ATOM 349 CB HIS A 27 -7.980 3.442 6.063 1.00 0.00 C ATOM 350 CG HIS A 27 -9.126 3.295 7.016 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.963 2.199 7.022 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.571 4.112 7.999 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.874 2.349 7.966 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.658 3.502 8.574 1.00 0.00 N ATOM 0 H HIS A 27 -9.409 5.256 5.206 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.206 5.255 6.916 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.286 3.080 5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.158 2.808 6.395 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.149 5.066 8.279 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.662 1.648 8.201 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.209 3.878 9.345 1.00 0.00 H new ATOM 362 N LEU A 28 -6.400 4.505 3.788 1.00 0.00 N ATOM 363 CA LEU A 28 -5.294 4.491 2.838 1.00 0.00 C ATOM 364 C LEU A 28 -4.834 5.909 2.516 1.00 0.00 C ATOM 365 O LEU A 28 -3.648 6.223 2.608 1.00 0.00 O ATOM 366 CB LEU A 28 -5.710 3.774 1.552 1.00 0.00 C ATOM 367 CG LEU A 28 -4.810 4.000 0.336 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.702 2.959 0.292 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.628 3.966 -0.947 1.00 0.00 C ATOM 0 H LEU A 28 -7.287 4.176 3.407 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.463 3.954 3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.752 2.704 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.721 4.090 1.294 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.352 4.985 0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.072 3.135 -0.580 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.099 3.031 1.197 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.141 1.963 0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.971 4.129 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.115 2.995 -1.043 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.385 4.750 -0.917 1.00 0.00 H new ATOM 381 N ASN A 29 -5.781 6.763 2.142 1.00 0.00 N ATOM 382 CA ASN A 29 -5.472 8.149 1.809 1.00 0.00 C ATOM 383 C ASN A 29 -4.616 8.791 2.895 1.00 0.00 C ATOM 384 O ASN A 29 -3.699 9.559 2.603 1.00 0.00 O ATOM 385 CB ASN A 29 -6.763 8.949 1.621 1.00 0.00 C ATOM 386 CG ASN A 29 -6.502 10.360 1.130 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.625 10.587 0.295 1.00 0.00 O ATOM 388 ND2 ASN A 29 -7.263 11.317 1.648 1.00 0.00 N ATOM 0 H ASN A 29 -6.768 6.520 2.062 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.908 8.156 0.876 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.407 8.433 0.909 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.303 8.990 2.567 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.133 12.286 1.357 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.978 11.083 2.337 1.00 0.00 H new ATOM 395 N GLN A 30 -4.921 8.472 4.148 1.00 0.00 N ATOM 396 CA GLN A 30 -4.179 9.018 5.278 1.00 0.00 C ATOM 397 C GLN A 30 -2.885 8.245 5.505 1.00 0.00 C ATOM 398 O GLN A 30 -1.943 8.754 6.113 1.00 0.00 O ATOM 399 CB GLN A 30 -5.037 8.982 6.544 1.00 0.00 C ATOM 400 CG GLN A 30 -4.434 9.749 7.710 1.00 0.00 C ATOM 401 CD GLN A 30 -5.346 9.784 8.920 1.00 0.00 C ATOM 402 OE1 GLN A 30 -6.569 9.714 8.792 1.00 0.00 O ATOM 403 NE2 GLN A 30 -4.756 9.894 10.104 1.00 0.00 N ATOM 0 H GLN A 30 -5.677 7.838 4.407 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.926 10.053 5.048 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.020 9.395 6.318 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.187 7.944 6.842 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.485 9.292 7.989 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.216 10.769 7.395 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.739 9.949 10.164 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.319 9.923 10.954 1.00 0.00 H new ATOM 412 N HIS A 31 -2.844 7.011 5.011 1.00 0.00 N ATOM 413 CA HIS A 31 -1.664 6.167 5.159 1.00 0.00 C ATOM 414 C HIS A 31 -0.566 6.592 4.189 1.00 0.00 C ATOM 415 O HIS A 31 0.604 6.680 4.561 1.00 0.00 O ATOM 416 CB HIS A 31 -2.027 4.700 4.925 1.00 0.00 C ATOM 417 CG HIS A 31 -0.881 3.870 4.436 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.010 3.217 5.282 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.466 3.587 3.179 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.893 2.569 4.567 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.638 2.777 3.288 1.00 0.00 N ATOM 0 H HIS A 31 -3.614 6.574 4.505 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.291 6.283 6.176 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.402 4.274 5.856 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.839 4.646 4.200 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.055 3.232 6.301 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.918 3.933 2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.702 1.971 4.961 1.00 0.00 H new ATOM 429 N GLN A 32 -0.952 6.854 2.944 1.00 0.00 N ATOM 430 CA GLN A 32 0.000 7.268 1.921 1.00 0.00 C ATOM 431 C GLN A 32 0.881 8.407 2.425 1.00 0.00 C ATOM 432 O GLN A 32 1.946 8.674 1.869 1.00 0.00 O ATOM 433 CB GLN A 32 -0.738 7.702 0.653 1.00 0.00 C ATOM 434 CG GLN A 32 -1.146 6.542 -0.241 1.00 0.00 C ATOM 435 CD GLN A 32 -1.841 6.998 -1.508 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.558 8.076 -2.032 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.756 6.177 -2.010 1.00 0.00 N ATOM 0 H GLN A 32 -1.917 6.787 2.620 1.00 0.00 H new ATOM 0 HA GLN A 32 0.638 6.415 1.688 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.629 8.263 0.935 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.101 8.380 0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.261 5.963 -0.505 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.808 5.877 0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.959 5.293 -1.543 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.256 6.430 -2.862 1.00 0.00 H new ATOM 446 N ARG A 33 0.428 9.075 3.481 1.00 0.00 N ATOM 447 CA ARG A 33 1.174 10.186 4.059 1.00 0.00 C ATOM 448 C ARG A 33 2.541 9.723 4.555 1.00 0.00 C ATOM 449 O ARG A 33 3.520 10.467 4.490 1.00 0.00 O ATOM 450 CB ARG A 33 0.386 10.812 5.212 1.00 0.00 C ATOM 451 CG ARG A 33 -0.940 11.419 4.784 1.00 0.00 C ATOM 452 CD ARG A 33 -1.414 12.474 5.772 1.00 0.00 C ATOM 453 NE ARG A 33 -0.870 13.794 5.465 1.00 0.00 N ATOM 454 CZ ARG A 33 -0.732 14.760 6.366 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.096 14.554 7.625 1.00 0.00 N ATOM 456 NH2 ARG A 33 -0.229 15.935 6.010 1.00 0.00 N ATOM 0 H ARG A 33 -0.452 8.866 3.953 1.00 0.00 H new ATOM 0 HA ARG A 33 1.323 10.935 3.281 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.200 10.051 5.969 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.996 11.585 5.680 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.835 11.866 3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.691 10.633 4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.503 12.519 5.760 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.118 12.185 6.781 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.580 13.985 4.506 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.483 13.652 7.903 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.989 15.298 8.315 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.052 16.097 5.043 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.124 16.676 6.703 1.00 0.00 H new ATOM 470 N ILE A 34 2.599 8.492 5.051 1.00 0.00 N ATOM 471 CA ILE A 34 3.845 7.931 5.558 1.00 0.00 C ATOM 472 C ILE A 34 4.885 7.811 4.448 1.00 0.00 C ATOM 473 O ILE A 34 6.054 7.523 4.706 1.00 0.00 O ATOM 474 CB ILE A 34 3.623 6.544 6.189 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.459 5.483 5.099 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.405 6.567 7.101 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.338 4.075 5.639 1.00 0.00 C ATOM 0 H ILE A 34 1.798 7.864 5.113 1.00 0.00 H new ATOM 0 HA ILE A 34 4.210 8.615 6.324 1.00 0.00 H new ATOM 0 HB ILE A 34 4.497 6.289 6.788 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.572 5.714 4.509 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.313 5.532 4.424 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.260 5.580 7.540 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.559 7.298 7.895 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.522 6.840 6.522 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.225 3.376 4.810 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.235 3.824 6.205 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.467 4.009 6.291 1.00 0.00 H new ATOM 489 N HIS A 35 4.451 8.035 3.212 1.00 0.00 N ATOM 490 CA HIS A 35 5.345 7.955 2.062 1.00 0.00 C ATOM 491 C HIS A 35 5.501 9.320 1.398 1.00 0.00 C ATOM 492 O HIS A 35 5.894 9.416 0.235 1.00 0.00 O ATOM 493 CB HIS A 35 4.816 6.939 1.049 1.00 0.00 C ATOM 494 CG HIS A 35 4.494 5.606 1.650 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.455 4.755 2.153 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.308 4.979 1.828 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.874 3.661 2.613 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.571 3.772 2.429 1.00 0.00 N ATOM 0 H HIS A 35 3.486 8.273 2.981 1.00 0.00 H new ATOM 0 HA HIS A 35 6.323 7.630 2.415 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.920 7.342 0.577 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.557 6.804 0.261 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.336 5.357 1.549 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.379 2.819 3.063 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.874 3.075 2.690 1.00 0.00 H new