USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 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 -140:sc= -0.146 USER MOD Set 1.2: A 18 CYS SG : rot -147:sc= -0.785 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.24 K(o=-9.7,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.51! C(o=-9.7!,f=-11!) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -3.86 F(o=-5.8!,f=-3.9) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HE2:sc= 0.471 K(o=0.47,f=-2.3!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0202) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00213 USER MOD Single : A 27 HIS : no HD1:sc= -2.01 X(o=-2,f=-2.2!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.699 F(o=-1.5,f=-0.7) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0113 K(o=-0.011,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.766 -0.516 -1.475 1.00 0.00 N ATOM 136 CA HIS A 13 -7.834 0.602 -1.386 1.00 0.00 C ATOM 137 C HIS A 13 -6.449 0.123 -0.961 1.00 0.00 C ATOM 138 O HIS A 13 -6.168 -0.011 0.229 1.00 0.00 O ATOM 139 CB HIS A 13 -8.351 1.647 -0.397 1.00 0.00 C ATOM 140 CG HIS A 13 -9.826 1.885 -0.493 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.820 1.660 0.398 1.00 0.00 N flip ATOM 142 CD2 HIS A 13 -10.431 2.416 -1.613 1.00 0.00 C flip ATOM 143 CE1 HIS A 13 -11.994 2.056 -0.192 1.00 0.00 C flip ATOM 144 NE2 HIS A 13 -11.733 2.509 -1.405 1.00 0.00 N flip ATOM 0 HA HIS A 13 -7.754 1.056 -2.374 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.108 1.327 0.616 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.828 2.588 -0.569 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.921 2.710 -2.518 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.973 2.005 0.262 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.419 2.869 -2.068 1.00 0.00 H new ATOM 152 N GLN A 14 -5.590 -0.135 -1.942 1.00 0.00 N ATOM 153 CA GLN A 14 -4.236 -0.600 -1.669 1.00 0.00 C ATOM 154 C GLN A 14 -3.214 0.491 -1.968 1.00 0.00 C ATOM 155 O GLN A 14 -3.357 1.242 -2.934 1.00 0.00 O ATOM 156 CB GLN A 14 -3.926 -1.848 -2.498 1.00 0.00 C ATOM 157 CG GLN A 14 -2.497 -2.342 -2.342 1.00 0.00 C ATOM 158 CD GLN A 14 -2.203 -3.557 -3.200 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.307 -3.505 -4.426 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.833 -4.659 -2.559 1.00 0.00 N ATOM 0 H GLN A 14 -5.808 -0.030 -2.933 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.172 -0.851 -0.610 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.611 -2.645 -2.209 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.114 -1.632 -3.550 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.808 -1.540 -2.607 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.314 -2.588 -1.296 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.760 -4.657 -1.542 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.622 -5.508 -3.084 1.00 0.00 H new ATOM 169 N CYS A 15 -2.182 0.574 -1.135 1.00 0.00 N ATOM 170 CA CYS A 15 -1.136 1.574 -1.310 1.00 0.00 C ATOM 171 C CYS A 15 -0.222 1.207 -2.475 1.00 0.00 C ATOM 172 O CYS A 15 -0.205 0.062 -2.929 1.00 0.00 O ATOM 173 CB CYS A 15 -0.314 1.712 -0.026 1.00 0.00 C ATOM 174 SG CYS A 15 0.777 3.170 0.005 1.00 0.00 S ATOM 0 H CYS A 15 -2.048 -0.040 -0.332 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.613 2.528 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.994 1.762 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.292 0.815 0.103 1.00 0.00 H new ATOM 0 HG CYS A 15 1.915 2.849 0.545 1.00 0.00 H new ATOM 179 N HIS A 16 0.538 2.186 -2.955 1.00 0.00 N ATOM 180 CA HIS A 16 1.456 1.967 -4.067 1.00 0.00 C ATOM 181 C HIS A 16 2.905 2.033 -3.597 1.00 0.00 C ATOM 182 O HIS A 16 3.792 1.434 -4.204 1.00 0.00 O ATOM 183 CB HIS A 16 1.216 3.003 -5.166 1.00 0.00 C ATOM 184 CG HIS A 16 1.684 2.561 -6.518 1.00 0.00 C ATOM 185 ND1 HIS A 16 2.971 2.133 -6.767 1.00 0.00 N ATOM 186 CD2 HIS A 16 1.028 2.480 -7.700 1.00 0.00 C ATOM 187 CE1 HIS A 16 3.087 1.810 -8.043 1.00 0.00 C ATOM 188 NE2 HIS A 16 1.921 2.011 -8.631 1.00 0.00 N ATOM 0 H HIS A 16 0.536 3.139 -2.591 1.00 0.00 H new ATOM 0 HA HIS A 16 1.269 0.971 -4.469 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.151 3.228 -5.215 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.726 3.929 -4.899 1.00 0.00 H new ATOM 0 HD1 HIS A 16 3.717 2.075 -6.074 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.006 2.737 -7.877 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.982 1.444 -8.523 1.00 0.00 H new ATOM 196 N GLU A 17 3.138 2.765 -2.512 1.00 0.00 N ATOM 197 CA GLU A 17 4.480 2.910 -1.962 1.00 0.00 C ATOM 198 C GLU A 17 4.939 1.615 -1.297 1.00 0.00 C ATOM 199 O GLU A 17 6.065 1.163 -1.504 1.00 0.00 O ATOM 200 CB GLU A 17 4.520 4.057 -0.950 1.00 0.00 C ATOM 201 CG GLU A 17 3.822 5.318 -1.431 1.00 0.00 C ATOM 202 CD GLU A 17 4.483 5.918 -2.657 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.579 6.500 -2.515 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.905 5.807 -3.758 1.00 0.00 O ATOM 0 H GLU A 17 2.415 3.267 -1.997 1.00 0.00 H new ATOM 0 HA GLU A 17 5.159 3.137 -2.784 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.056 3.727 -0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.559 4.292 -0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.781 5.088 -1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.817 6.055 -0.628 1.00 0.00 H new ATOM 211 N CYS A 18 4.058 1.023 -0.498 1.00 0.00 N ATOM 212 CA CYS A 18 4.370 -0.219 0.198 1.00 0.00 C ATOM 213 C CYS A 18 3.488 -1.359 -0.301 1.00 0.00 C ATOM 214 O CYS A 18 3.957 -2.479 -0.502 1.00 0.00 O ATOM 215 CB CYS A 18 4.188 -0.042 1.707 1.00 0.00 C ATOM 216 SG CYS A 18 2.517 0.494 2.197 1.00 0.00 S ATOM 0 H CYS A 18 3.121 1.384 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 18 5.410 -0.471 -0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.415 -0.986 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.912 0.689 2.066 1.00 0.00 H new ATOM 0 HG CYS A 18 2.597 1.259 3.245 1.00 0.00 H new ATOM 221 N GLY A 19 2.206 -1.066 -0.500 1.00 0.00 N ATOM 222 CA GLY A 19 1.279 -2.076 -0.974 1.00 0.00 C ATOM 223 C GLY A 19 0.378 -2.598 0.127 1.00 0.00 C ATOM 224 O GLY A 19 -0.019 -3.764 0.113 1.00 0.00 O ATOM 0 H GLY A 19 1.794 -0.147 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.667 -1.657 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.839 -2.906 -1.405 1.00 0.00 H new ATOM 228 N ARG A 20 0.055 -1.735 1.084 1.00 0.00 N ATOM 229 CA ARG A 20 -0.803 -2.117 2.200 1.00 0.00 C ATOM 230 C ARG A 20 -2.266 -2.160 1.771 1.00 0.00 C ATOM 231 O ARG A 20 -2.618 -1.707 0.682 1.00 0.00 O ATOM 232 CB ARG A 20 -0.629 -1.139 3.363 1.00 0.00 C ATOM 233 CG ARG A 20 0.459 -1.545 4.343 1.00 0.00 C ATOM 234 CD ARG A 20 0.129 -1.096 5.758 1.00 0.00 C ATOM 235 NE ARG A 20 0.962 -1.766 6.753 1.00 0.00 N ATOM 236 CZ ARG A 20 2.160 -1.328 7.125 1.00 0.00 C ATOM 237 NH1 ARG A 20 2.662 -0.225 6.587 1.00 0.00 N ATOM 238 NH2 ARG A 20 2.857 -1.993 8.037 1.00 0.00 N ATOM 0 H ARG A 20 0.374 -0.767 1.110 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.509 -3.114 2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.397 -0.151 2.964 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.575 -1.053 3.898 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.583 -2.628 4.323 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.409 -1.110 4.034 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.266 -0.018 5.837 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.921 -1.300 5.968 1.00 0.00 H new ATOM 0 HE ARG A 20 0.604 -2.617 7.186 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.128 0.289 5.886 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.582 0.109 6.874 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.473 -2.841 8.453 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.777 -1.656 8.322 1.00 0.00 H new ATOM 252 N GLY A 21 -3.116 -2.708 2.635 1.00 0.00 N ATOM 253 CA GLY A 21 -4.531 -2.800 2.327 1.00 0.00 C ATOM 254 C GLY A 21 -5.396 -2.113 3.365 1.00 0.00 C ATOM 255 O GLY A 21 -5.196 -2.292 4.567 1.00 0.00 O ATOM 0 H GLY A 21 -2.849 -3.090 3.543 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.717 -2.353 1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.817 -3.849 2.257 1.00 0.00 H new ATOM 259 N PHE A 22 -6.360 -1.325 2.902 1.00 0.00 N ATOM 260 CA PHE A 22 -7.258 -0.607 3.800 1.00 0.00 C ATOM 261 C PHE A 22 -8.706 -0.736 3.339 1.00 0.00 C ATOM 262 O PHE A 22 -8.998 -0.678 2.143 1.00 0.00 O ATOM 263 CB PHE A 22 -6.864 0.870 3.874 1.00 0.00 C ATOM 264 CG PHE A 22 -5.460 1.093 4.358 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.403 1.128 3.463 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.197 1.268 5.707 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.109 1.332 3.906 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.906 1.473 6.155 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.861 1.506 5.253 1.00 0.00 C ATOM 0 H PHE A 22 -6.540 -1.167 1.911 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.171 -1.050 4.792 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.974 1.317 2.886 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.555 1.389 4.538 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.592 0.995 2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.011 1.244 6.417 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.293 1.355 3.199 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.715 1.607 7.209 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.851 1.668 5.601 1.00 0.00 H new ATOM 279 N THR A 23 -9.612 -0.914 4.296 1.00 0.00 N ATOM 280 CA THR A 23 -11.030 -1.054 3.989 1.00 0.00 C ATOM 281 C THR A 23 -11.631 0.276 3.549 1.00 0.00 C ATOM 282 O THR A 23 -12.366 0.341 2.562 1.00 0.00 O ATOM 283 CB THR A 23 -11.817 -1.583 5.203 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.256 -2.824 5.647 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.284 -1.782 4.851 1.00 0.00 C ATOM 0 H THR A 23 -9.389 -0.965 5.290 1.00 0.00 H new ATOM 0 HA THR A 23 -11.108 -1.772 3.173 1.00 0.00 H new ATOM 0 HB THR A 23 -11.748 -0.846 6.003 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.761 -3.153 6.420 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.820 -2.156 5.723 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.716 -0.831 4.540 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.368 -2.502 4.037 1.00 0.00 H new ATOM 293 N LEU A 24 -11.315 1.336 4.285 1.00 0.00 N ATOM 294 CA LEU A 24 -11.824 2.666 3.970 1.00 0.00 C ATOM 295 C LEU A 24 -10.819 3.449 3.131 1.00 0.00 C ATOM 296 O LEU A 24 -9.634 3.511 3.459 1.00 0.00 O ATOM 297 CB LEU A 24 -12.138 3.432 5.257 1.00 0.00 C ATOM 298 CG LEU A 24 -13.490 3.131 5.904 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.538 3.684 7.320 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.622 3.707 5.066 1.00 0.00 C ATOM 0 H LEU A 24 -10.708 1.300 5.104 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.740 2.550 3.391 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.354 3.218 5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.090 4.499 5.042 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.615 2.049 5.953 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.508 3.461 7.765 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.750 3.225 7.917 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.391 4.764 7.294 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.577 3.483 5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.501 4.787 4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.600 3.264 4.070 1.00 0.00 H new ATOM 312 N LYS A 25 -11.301 4.047 2.047 1.00 0.00 N ATOM 313 CA LYS A 25 -10.447 4.830 1.161 1.00 0.00 C ATOM 314 C LYS A 25 -9.665 5.879 1.946 1.00 0.00 C ATOM 315 O LYS A 25 -8.483 6.106 1.689 1.00 0.00 O ATOM 316 CB LYS A 25 -11.287 5.509 0.078 1.00 0.00 C ATOM 317 CG LYS A 25 -10.504 6.496 -0.770 1.00 0.00 C ATOM 318 CD LYS A 25 -9.571 5.785 -1.736 1.00 0.00 C ATOM 319 CE LYS A 25 -10.324 5.254 -2.947 1.00 0.00 C ATOM 320 NZ LYS A 25 -10.652 6.337 -3.915 1.00 0.00 N ATOM 0 H LYS A 25 -12.279 4.005 1.760 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.737 4.151 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.714 4.745 -0.571 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.121 6.029 0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.196 7.126 -1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.925 7.155 -0.122 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.791 6.473 -2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.075 4.961 -1.224 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.722 4.493 -3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.244 4.769 -2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.073 5.922 -4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.329 6.997 -3.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.784 6.849 -4.170 1.00 0.00 H new ATOM 334 N SER A 26 -10.333 6.514 2.904 1.00 0.00 N ATOM 335 CA SER A 26 -9.701 7.540 3.724 1.00 0.00 C ATOM 336 C SER A 26 -8.456 6.993 4.415 1.00 0.00 C ATOM 337 O SER A 26 -7.403 7.632 4.419 1.00 0.00 O ATOM 338 CB SER A 26 -10.688 8.067 4.768 1.00 0.00 C ATOM 339 OG SER A 26 -11.191 7.014 5.572 1.00 0.00 O ATOM 0 H SER A 26 -11.311 6.336 3.131 1.00 0.00 H new ATOM 0 HA SER A 26 -9.402 8.359 3.071 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.195 8.806 5.399 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.514 8.574 4.269 1.00 0.00 H new ATOM 0 HG SER A 26 -11.818 7.377 6.232 1.00 0.00 H new ATOM 345 N HIS A 27 -8.585 5.806 4.999 1.00 0.00 N ATOM 346 CA HIS A 27 -7.470 5.171 5.694 1.00 0.00 C ATOM 347 C HIS A 27 -6.212 5.188 4.831 1.00 0.00 C ATOM 348 O HIS A 27 -5.211 5.813 5.186 1.00 0.00 O ATOM 349 CB HIS A 27 -7.827 3.732 6.067 1.00 0.00 C ATOM 350 CG HIS A 27 -8.786 3.631 7.213 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.576 2.523 7.437 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.079 4.507 8.202 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.315 2.723 8.514 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.032 3.919 8.997 1.00 0.00 N ATOM 0 H HIS A 27 -9.449 5.265 5.005 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.272 5.736 6.605 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.259 3.236 5.198 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.914 3.194 6.320 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.644 5.486 8.340 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.029 2.027 8.929 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.453 4.338 9.826 1.00 0.00 H new ATOM 362 N LEU A 28 -6.268 4.498 3.698 1.00 0.00 N ATOM 363 CA LEU A 28 -5.133 4.433 2.784 1.00 0.00 C ATOM 364 C LEU A 28 -4.592 5.828 2.487 1.00 0.00 C ATOM 365 O LEU A 28 -3.417 6.111 2.716 1.00 0.00 O ATOM 366 CB LEU A 28 -5.541 3.743 1.481 1.00 0.00 C ATOM 367 CG LEU A 28 -4.535 3.830 0.332 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.248 3.104 0.694 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.132 3.257 -0.944 1.00 0.00 C ATOM 0 H LEU A 28 -7.088 3.975 3.390 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.345 3.853 3.264 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.729 2.691 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.484 4.174 1.145 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.300 4.880 0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.544 3.176 -0.135 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.811 3.560 1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.466 2.055 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.402 3.327 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.397 2.212 -0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.025 3.821 -1.213 1.00 0.00 H new ATOM 381 N ASN A 29 -5.459 6.697 1.977 1.00 0.00 N ATOM 382 CA ASN A 29 -5.069 8.063 1.651 1.00 0.00 C ATOM 383 C ASN A 29 -4.168 8.646 2.735 1.00 0.00 C ATOM 384 O ASN A 29 -3.012 8.983 2.479 1.00 0.00 O ATOM 385 CB ASN A 29 -6.310 8.942 1.476 1.00 0.00 C ATOM 386 CG ASN A 29 -6.831 8.930 0.053 1.00 0.00 C ATOM 387 OD1 ASN A 29 -8.109 8.605 -0.107 1.00 0.00 O flip ATOM 388 ND2 ASN A 29 -6.094 9.211 -0.893 1.00 0.00 N flip ATOM 0 H ASN A 29 -6.436 6.479 1.781 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.512 8.041 0.714 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.094 8.597 2.150 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.070 9.966 1.764 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.118 9.455 -0.724 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.460 9.200 -1.845 1.00 0.00 H new ATOM 395 N GLN A 30 -4.705 8.760 3.945 1.00 0.00 N ATOM 396 CA GLN A 30 -3.949 9.302 5.068 1.00 0.00 C ATOM 397 C GLN A 30 -2.682 8.490 5.313 1.00 0.00 C ATOM 398 O GLN A 30 -1.635 9.041 5.655 1.00 0.00 O ATOM 399 CB GLN A 30 -4.812 9.317 6.331 1.00 0.00 C ATOM 400 CG GLN A 30 -4.076 9.815 7.565 1.00 0.00 C ATOM 401 CD GLN A 30 -4.918 9.725 8.822 1.00 0.00 C ATOM 402 OE1 GLN A 30 -5.156 8.636 9.347 1.00 0.00 O ATOM 403 NE2 GLN A 30 -5.373 10.871 9.314 1.00 0.00 N ATOM 0 H GLN A 30 -5.660 8.485 4.173 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.662 10.324 4.821 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.683 9.949 6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.182 8.309 6.521 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.165 9.232 7.700 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.772 10.850 7.409 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.152 11.750 8.847 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.944 10.872 10.159 1.00 0.00 H new ATOM 412 N HIS A 31 -2.784 7.176 5.138 1.00 0.00 N ATOM 413 CA HIS A 31 -1.645 6.287 5.340 1.00 0.00 C ATOM 414 C HIS A 31 -0.499 6.649 4.399 1.00 0.00 C ATOM 415 O HIS A 31 0.665 6.649 4.797 1.00 0.00 O ATOM 416 CB HIS A 31 -2.061 4.833 5.120 1.00 0.00 C ATOM 417 CG HIS A 31 -0.951 3.962 4.617 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.152 3.205 5.447 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.510 3.729 3.358 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.734 2.546 4.722 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.537 2.846 3.451 1.00 0.00 N ATOM 0 H HIS A 31 -3.643 6.704 4.857 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.300 6.407 6.367 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.435 4.425 6.059 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.886 4.803 4.408 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.908 4.158 2.450 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.490 1.876 5.104 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.076 2.481 2.666 1.00 0.00 H new ATOM 429 N GLN A 32 -0.839 6.956 3.152 1.00 0.00 N ATOM 430 CA GLN A 32 0.161 7.318 2.155 1.00 0.00 C ATOM 431 C GLN A 32 1.092 8.403 2.687 1.00 0.00 C ATOM 432 O GLN A 32 2.176 8.624 2.148 1.00 0.00 O ATOM 433 CB GLN A 32 -0.517 7.796 0.870 1.00 0.00 C ATOM 434 CG GLN A 32 -1.133 6.671 0.053 1.00 0.00 C ATOM 435 CD GLN A 32 -1.557 7.121 -1.331 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.297 8.255 -1.735 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.213 6.232 -2.068 1.00 0.00 N ATOM 0 H GLN A 32 -1.799 6.961 2.808 1.00 0.00 H new ATOM 0 HA GLN A 32 0.755 6.431 1.935 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.294 8.516 1.125 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.215 8.321 0.256 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.414 5.857 -0.038 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.999 6.274 0.583 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.407 5.303 -1.694 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.522 6.478 -3.008 1.00 0.00 H new ATOM 446 N ARG A 33 0.660 9.079 3.747 1.00 0.00 N ATOM 447 CA ARG A 33 1.453 10.142 4.350 1.00 0.00 C ATOM 448 C ARG A 33 2.778 9.600 4.879 1.00 0.00 C ATOM 449 O ARG A 33 3.788 10.303 4.889 1.00 0.00 O ATOM 450 CB ARG A 33 0.673 10.808 5.485 1.00 0.00 C ATOM 451 CG ARG A 33 -0.512 11.633 5.008 1.00 0.00 C ATOM 452 CD ARG A 33 -1.390 12.070 6.170 1.00 0.00 C ATOM 453 NE ARG A 33 -2.704 12.524 5.722 1.00 0.00 N ATOM 454 CZ ARG A 33 -3.606 13.073 6.528 1.00 0.00 C ATOM 455 NH1 ARG A 33 -3.337 13.236 7.816 1.00 0.00 N ATOM 456 NH2 ARG A 33 -4.779 13.461 6.046 1.00 0.00 N ATOM 0 H ARG A 33 -0.235 8.909 4.205 1.00 0.00 H new ATOM 0 HA ARG A 33 1.665 10.883 3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.317 10.039 6.170 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.348 11.450 6.050 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.153 12.511 4.471 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.104 11.049 4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.511 11.239 6.865 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.896 12.873 6.716 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.942 12.413 4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.436 12.940 8.190 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.031 13.658 8.433 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.989 13.338 5.056 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.471 13.882 6.666 1.00 0.00 H new ATOM 470 N ILE A 34 2.764 8.346 5.318 1.00 0.00 N ATOM 471 CA ILE A 34 3.964 7.709 5.847 1.00 0.00 C ATOM 472 C ILE A 34 5.051 7.613 4.782 1.00 0.00 C ATOM 473 O ILE A 34 6.190 7.248 5.073 1.00 0.00 O ATOM 474 CB ILE A 34 3.662 6.298 6.385 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.477 5.316 5.226 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.424 6.322 7.269 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.385 3.872 5.667 1.00 0.00 C ATOM 0 H ILE A 34 1.935 7.751 5.318 1.00 0.00 H new ATOM 0 HA ILE A 34 4.317 8.334 6.667 1.00 0.00 H new ATOM 0 HB ILE A 34 4.508 5.966 6.987 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.572 5.579 4.679 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.311 5.423 4.533 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.223 5.317 7.642 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.591 6.995 8.110 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.570 6.671 6.689 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.255 3.233 4.794 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.300 3.592 6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.534 3.750 6.337 1.00 0.00 H new ATOM 489 N HIS A 35 4.691 7.945 3.546 1.00 0.00 N ATOM 490 CA HIS A 35 5.637 7.899 2.436 1.00 0.00 C ATOM 491 C HIS A 35 5.918 9.301 1.903 1.00 0.00 C ATOM 492 O HIS A 35 6.387 9.466 0.776 1.00 0.00 O ATOM 493 CB HIS A 35 5.096 7.012 1.314 1.00 0.00 C ATOM 494 CG HIS A 35 4.672 5.653 1.777 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.551 4.724 2.293 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.452 5.067 1.802 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.891 3.626 2.613 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.615 3.808 2.326 1.00 0.00 N ATOM 0 H HIS A 35 3.752 8.249 3.288 1.00 0.00 H new ATOM 0 HA HIS A 35 6.572 7.476 2.804 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.246 7.509 0.847 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.863 6.903 0.547 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.523 5.508 1.471 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.322 2.731 3.037 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.871 3.125 2.470 1.00 0.00 H new