USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 40:sc= -1.11 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.314 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.03 K(o=-4.5,f=-7.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.0065 K(o=-4.5,f=-5.3) USER MOD Single : A 13 SER OG : rot 33:sc= 0.406 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -5.18! C(o=-5.2!,f=-6.2!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0363 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0198 USER MOD Single : A 32 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -5.087 2.575 2.239 1.00 0.00 N ATOM 137 CA SER A 13 -3.754 2.009 2.066 1.00 0.00 C ATOM 138 C SER A 13 -3.757 0.512 2.362 1.00 0.00 C ATOM 139 O SER A 13 -3.328 0.079 3.430 1.00 0.00 O ATOM 140 CB SER A 13 -2.753 2.718 2.981 1.00 0.00 C ATOM 141 OG SER A 13 -3.068 4.094 3.112 1.00 0.00 O ATOM 0 HA SER A 13 -3.456 2.157 1.028 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.756 2.246 3.963 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.746 2.609 2.578 1.00 0.00 H new ATOM 0 HG SER A 13 -4.040 4.213 3.068 1.00 0.00 H new ATOM 147 N GLU A 14 -4.245 -0.272 1.405 1.00 0.00 N ATOM 148 CA GLU A 14 -4.305 -1.721 1.563 1.00 0.00 C ATOM 149 C GLU A 14 -3.127 -2.393 0.864 1.00 0.00 C ATOM 150 O GLU A 14 -2.668 -1.935 -0.183 1.00 0.00 O ATOM 151 CB GLU A 14 -5.622 -2.262 1.003 1.00 0.00 C ATOM 152 CG GLU A 14 -5.603 -3.760 0.745 1.00 0.00 C ATOM 153 CD GLU A 14 -6.871 -4.252 0.073 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.940 -3.654 0.315 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.793 -5.234 -0.693 1.00 0.00 O ATOM 0 H GLU A 14 -4.604 0.071 0.514 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.251 -1.948 2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.426 -2.032 1.702 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.851 -1.744 0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.745 -4.006 0.119 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.469 -4.286 1.690 1.00 0.00 H new ATOM 162 N CYS A 15 -2.643 -3.483 1.450 1.00 0.00 N ATOM 163 CA CYS A 15 -1.518 -4.220 0.886 1.00 0.00 C ATOM 164 C CYS A 15 -1.995 -5.224 -0.159 1.00 0.00 C ATOM 165 O CYS A 15 -2.629 -6.225 0.173 1.00 0.00 O ATOM 166 CB CYS A 15 -0.750 -4.945 1.993 1.00 0.00 C ATOM 167 SG CYS A 15 0.924 -5.476 1.510 1.00 0.00 S ATOM 0 H CYS A 15 -3.012 -3.876 2.316 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.854 -3.505 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.675 -4.288 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.321 -5.819 2.304 1.00 0.00 H new ATOM 0 HG CYS A 15 1.482 -4.550 0.788 1.00 0.00 H new ATOM 172 N GLN A 16 -1.685 -4.948 -1.422 1.00 0.00 N ATOM 173 CA GLN A 16 -2.083 -5.827 -2.515 1.00 0.00 C ATOM 174 C GLN A 16 -1.337 -7.155 -2.444 1.00 0.00 C ATOM 175 O GLN A 16 -1.756 -8.145 -3.043 1.00 0.00 O ATOM 176 CB GLN A 16 -1.819 -5.152 -3.862 1.00 0.00 C ATOM 177 CG GLN A 16 -0.391 -4.656 -4.025 1.00 0.00 C ATOM 178 CD GLN A 16 -0.065 -4.274 -5.455 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.896 -3.703 -6.162 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.149 -4.589 -5.890 1.00 0.00 N ATOM 0 H GLN A 16 -1.160 -4.123 -1.713 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.151 -6.025 -2.419 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.043 -5.857 -4.662 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.502 -4.311 -3.977 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.234 -3.793 -3.378 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.299 -5.432 -3.694 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.806 -5.062 -5.270 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.425 -4.358 -6.844 1.00 0.00 H new ATOM 189 N GLU A 17 -0.230 -7.169 -1.708 1.00 0.00 N ATOM 190 CA GLU A 17 0.574 -8.376 -1.560 1.00 0.00 C ATOM 191 C GLU A 17 -0.184 -9.442 -0.776 1.00 0.00 C ATOM 192 O GLU A 17 -0.275 -10.595 -1.200 1.00 0.00 O ATOM 193 CB GLU A 17 1.895 -8.053 -0.858 1.00 0.00 C ATOM 194 CG GLU A 17 2.860 -7.253 -1.716 1.00 0.00 C ATOM 195 CD GLU A 17 3.454 -8.072 -2.846 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.851 -9.229 -2.595 1.00 0.00 O ATOM 197 OE2 GLU A 17 3.522 -7.555 -3.981 1.00 0.00 O ATOM 0 H GLU A 17 0.130 -6.358 -1.205 1.00 0.00 H new ATOM 0 HA GLU A 17 0.786 -8.765 -2.556 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.685 -7.495 0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.375 -8.985 -0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.340 -6.390 -2.132 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.665 -6.869 -1.089 1.00 0.00 H new ATOM 204 N CYS A 18 -0.727 -9.050 0.372 1.00 0.00 N ATOM 205 CA CYS A 18 -1.477 -9.970 1.218 1.00 0.00 C ATOM 206 C CYS A 18 -2.946 -9.565 1.294 1.00 0.00 C ATOM 207 O CYS A 18 -3.838 -10.411 1.248 1.00 0.00 O ATOM 208 CB CYS A 18 -0.874 -10.010 2.624 1.00 0.00 C ATOM 209 SG CYS A 18 -0.759 -8.381 3.430 1.00 0.00 S ATOM 0 H CYS A 18 -0.661 -8.100 0.738 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.415 -10.964 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.477 -10.670 3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.123 -10.447 2.568 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.128 -7.555 2.650 1.00 0.00 H new ATOM 214 N GLY A 19 -3.190 -8.263 1.412 1.00 0.00 N ATOM 215 CA GLY A 19 -4.551 -7.768 1.493 1.00 0.00 C ATOM 216 C GLY A 19 -4.877 -7.187 2.854 1.00 0.00 C ATOM 217 O GLY A 19 -5.982 -7.368 3.367 1.00 0.00 O ATOM 0 H GLY A 19 -2.469 -7.543 1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.703 -7.005 0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.243 -8.581 1.273 1.00 0.00 H new ATOM 221 N LYS A 20 -3.914 -6.487 3.443 1.00 0.00 N ATOM 222 CA LYS A 20 -4.102 -5.877 4.754 1.00 0.00 C ATOM 223 C LYS A 20 -4.381 -4.383 4.624 1.00 0.00 C ATOM 224 O LYS A 20 -3.570 -3.636 4.077 1.00 0.00 O ATOM 225 CB LYS A 20 -2.865 -6.102 5.626 1.00 0.00 C ATOM 226 CG LYS A 20 -3.173 -6.177 7.112 1.00 0.00 C ATOM 227 CD LYS A 20 -2.142 -7.010 7.854 1.00 0.00 C ATOM 228 CE LYS A 20 -2.089 -6.646 9.330 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.308 -7.096 10.057 1.00 0.00 N ATOM 0 H LYS A 20 -2.994 -6.328 3.033 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.963 -6.349 5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.377 -7.027 5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.156 -5.293 5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.198 -5.171 7.530 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.163 -6.608 7.258 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.382 -8.068 7.747 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.160 -6.860 7.406 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.208 -7.099 9.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.982 -5.566 9.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.233 -6.829 11.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.147 -6.644 9.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.397 -8.129 9.980 1.00 0.00 H new ATOM 243 N ILE A 21 -5.532 -3.955 5.132 1.00 0.00 N ATOM 244 CA ILE A 21 -5.916 -2.550 5.074 1.00 0.00 C ATOM 245 C ILE A 21 -5.283 -1.760 6.215 1.00 0.00 C ATOM 246 O ILE A 21 -5.355 -2.161 7.377 1.00 0.00 O ATOM 247 CB ILE A 21 -7.446 -2.381 5.135 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.108 -3.108 3.963 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.816 -0.905 5.128 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.352 -4.578 4.224 1.00 0.00 C ATOM 0 H ILE A 21 -6.214 -4.561 5.588 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.554 -2.163 4.122 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.809 -2.822 6.063 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.058 -2.625 3.736 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.479 -3.004 3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.900 -0.801 5.171 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.370 -0.414 5.993 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.444 -0.441 4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.823 -5.029 3.351 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.402 -5.075 4.421 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.006 -4.690 5.088 1.00 0.00 H new ATOM 262 N PHE A 22 -4.664 -0.634 5.875 1.00 0.00 N ATOM 263 CA PHE A 22 -4.018 0.213 6.871 1.00 0.00 C ATOM 264 C PHE A 22 -4.594 1.626 6.838 1.00 0.00 C ATOM 265 O PHE A 22 -4.761 2.215 5.770 1.00 0.00 O ATOM 266 CB PHE A 22 -2.508 0.261 6.630 1.00 0.00 C ATOM 267 CG PHE A 22 -1.840 -1.079 6.750 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.449 -1.564 7.988 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.602 -1.853 5.626 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.834 -2.797 8.103 1.00 0.00 C ATOM 271 CE2 PHE A 22 -0.988 -3.087 5.734 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.602 -3.558 6.974 1.00 0.00 C ATOM 0 H PHE A 22 -4.596 -0.287 4.918 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.208 -0.216 7.855 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.319 0.665 5.635 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.056 0.949 7.344 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.627 -0.972 8.873 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.900 -1.488 4.654 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.536 -3.164 9.074 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.810 -3.682 4.850 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.119 -4.520 7.060 1.00 0.00 H new ATOM 282 N ARG A 23 -4.897 2.163 8.016 1.00 0.00 N ATOM 283 CA ARG A 23 -5.456 3.505 8.123 1.00 0.00 C ATOM 284 C ARG A 23 -4.701 4.481 7.226 1.00 0.00 C ATOM 285 O ARG A 23 -5.229 4.950 6.217 1.00 0.00 O ATOM 286 CB ARG A 23 -5.407 3.987 9.574 1.00 0.00 C ATOM 287 CG ARG A 23 -6.526 4.950 9.934 1.00 0.00 C ATOM 288 CD ARG A 23 -7.814 4.211 10.261 1.00 0.00 C ATOM 289 NE ARG A 23 -7.902 3.865 11.677 1.00 0.00 N ATOM 290 CZ ARG A 23 -8.168 4.747 12.634 1.00 0.00 C ATOM 291 NH1 ARG A 23 -8.372 6.021 12.328 1.00 0.00 N ATOM 292 NH2 ARG A 23 -8.232 4.355 13.900 1.00 0.00 N ATOM 0 H ARG A 23 -4.765 1.689 8.909 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.495 3.466 7.795 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.455 3.123 10.237 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.448 4.474 9.754 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.225 5.555 10.789 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.699 5.635 9.104 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.667 4.831 9.986 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.873 3.303 9.662 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.751 2.893 11.946 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.325 6.326 11.356 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.576 6.696 13.065 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.077 3.376 14.139 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.436 5.033 14.634 1.00 0.00 H new ATOM 306 N HIS A 24 -3.462 4.785 7.601 1.00 0.00 N ATOM 307 CA HIS A 24 -2.634 5.706 6.830 1.00 0.00 C ATOM 308 C HIS A 24 -1.496 4.962 6.136 1.00 0.00 C ATOM 309 O HIS A 24 -0.898 4.051 6.708 1.00 0.00 O ATOM 310 CB HIS A 24 -2.067 6.797 7.738 1.00 0.00 C ATOM 311 CG HIS A 24 -1.649 6.297 9.087 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.338 6.023 9.415 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.378 6.022 10.194 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.279 5.600 10.666 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.504 5.591 11.161 1.00 0.00 N ATOM 0 H HIS A 24 -3.010 4.407 8.434 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.261 6.168 6.067 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.208 7.256 7.248 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.817 7.578 7.865 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.448 6.123 10.297 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.618 5.311 11.194 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.759 5.310 12.108 1.00 0.00 H new ATOM 323 N SER A 25 -1.203 5.358 4.901 1.00 0.00 N ATOM 324 CA SER A 25 -0.141 4.726 4.128 1.00 0.00 C ATOM 325 C SER A 25 1.013 4.305 5.033 1.00 0.00 C ATOM 326 O SER A 25 1.452 3.156 5.005 1.00 0.00 O ATOM 327 CB SER A 25 0.367 5.680 3.045 1.00 0.00 C ATOM 328 OG SER A 25 0.760 6.922 3.603 1.00 0.00 O ATOM 0 H SER A 25 -1.686 6.113 4.415 1.00 0.00 H new ATOM 0 HA SER A 25 -0.552 3.835 3.654 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.211 5.228 2.525 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.415 5.842 2.303 1.00 0.00 H new ATOM 0 HG SER A 25 1.082 7.513 2.891 1.00 0.00 H new ATOM 334 N SER A 26 1.500 5.246 5.836 1.00 0.00 N ATOM 335 CA SER A 26 2.606 4.976 6.748 1.00 0.00 C ATOM 336 C SER A 26 2.527 3.552 7.290 1.00 0.00 C ATOM 337 O SER A 26 3.463 2.765 7.139 1.00 0.00 O ATOM 338 CB SER A 26 2.596 5.975 7.906 1.00 0.00 C ATOM 339 OG SER A 26 2.414 7.299 7.435 1.00 0.00 O ATOM 0 H SER A 26 1.146 6.202 5.874 1.00 0.00 H new ATOM 0 HA SER A 26 3.537 5.084 6.192 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.798 5.721 8.603 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.534 5.907 8.457 1.00 0.00 H new ATOM 0 HG SER A 26 2.409 7.919 8.194 1.00 0.00 H new ATOM 345 N LEU A 27 1.404 3.227 7.921 1.00 0.00 N ATOM 346 CA LEU A 27 1.201 1.897 8.486 1.00 0.00 C ATOM 347 C LEU A 27 1.552 0.815 7.470 1.00 0.00 C ATOM 348 O LEU A 27 2.287 -0.125 7.777 1.00 0.00 O ATOM 349 CB LEU A 27 -0.249 1.732 8.944 1.00 0.00 C ATOM 350 CG LEU A 27 -0.567 2.226 10.356 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.063 2.160 10.620 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.196 1.411 11.390 1.00 0.00 C ATOM 0 H LEU A 27 0.620 3.866 8.054 1.00 0.00 H new ATOM 0 HA LEU A 27 1.862 1.790 9.346 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.893 2.261 8.242 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.510 0.676 8.883 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.251 3.266 10.437 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.270 2.515 11.629 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.588 2.787 9.899 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.405 1.130 10.521 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.042 1.776 12.389 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.089 0.362 11.309 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.267 1.510 11.213 1.00 0.00 H new ATOM 364 N LEU A 28 1.023 0.953 6.259 1.00 0.00 N ATOM 365 CA LEU A 28 1.282 -0.012 5.197 1.00 0.00 C ATOM 366 C LEU A 28 2.754 -0.002 4.798 1.00 0.00 C ATOM 367 O LEU A 28 3.324 -1.041 4.463 1.00 0.00 O ATOM 368 CB LEU A 28 0.410 0.295 3.978 1.00 0.00 C ATOM 369 CG LEU A 28 0.842 -0.354 2.663 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.713 -1.867 2.748 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.017 0.188 1.504 1.00 0.00 C ATOM 0 H LEU A 28 0.412 1.724 5.989 1.00 0.00 H new ATOM 0 HA LEU A 28 1.034 -1.004 5.574 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.610 -0.020 4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.386 1.375 3.836 1.00 0.00 H new ATOM 0 HG LEU A 28 1.889 -0.107 2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.025 -2.312 1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.346 -2.242 3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.325 -2.133 2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.338 -0.285 0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.037 -0.028 1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.159 1.266 1.429 1.00 0.00 H new ATOM 383 N ILE A 29 3.365 1.177 4.840 1.00 0.00 N ATOM 384 CA ILE A 29 4.772 1.322 4.486 1.00 0.00 C ATOM 385 C ILE A 29 5.655 0.466 5.387 1.00 0.00 C ATOM 386 O ILE A 29 6.582 -0.194 4.918 1.00 0.00 O ATOM 387 CB ILE A 29 5.229 2.789 4.582 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.451 3.654 3.588 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.725 2.896 4.328 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.928 5.089 3.533 1.00 0.00 C ATOM 0 H ILE A 29 2.908 2.046 5.116 1.00 0.00 H new ATOM 0 HA ILE A 29 4.874 0.986 3.454 1.00 0.00 H new ATOM 0 HB ILE A 29 5.025 3.153 5.589 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.533 3.214 2.594 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.395 3.641 3.856 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.032 3.939 4.399 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.263 2.307 5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.953 2.518 3.331 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.332 5.643 2.808 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.820 5.546 4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.976 5.113 3.235 1.00 0.00 H new ATOM 402 N GLU A 30 5.361 0.482 6.684 1.00 0.00 N ATOM 403 CA GLU A 30 6.129 -0.294 7.650 1.00 0.00 C ATOM 404 C GLU A 30 5.815 -1.782 7.526 1.00 0.00 C ATOM 405 O GLU A 30 6.683 -2.631 7.731 1.00 0.00 O ATOM 406 CB GLU A 30 5.831 0.184 9.073 1.00 0.00 C ATOM 407 CG GLU A 30 6.385 1.565 9.380 1.00 0.00 C ATOM 408 CD GLU A 30 7.855 1.534 9.752 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.560 0.604 9.306 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.300 2.438 10.490 1.00 0.00 O ATOM 0 H GLU A 30 4.597 1.023 7.089 1.00 0.00 H new ATOM 0 HA GLU A 30 7.188 -0.145 7.438 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.752 0.193 9.226 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.248 -0.531 9.782 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.247 2.209 8.511 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.816 2.007 10.198 1.00 0.00 H new ATOM 417 N HIS A 31 4.566 -2.092 7.190 1.00 0.00 N ATOM 418 CA HIS A 31 4.137 -3.477 7.038 1.00 0.00 C ATOM 419 C HIS A 31 4.790 -4.118 5.817 1.00 0.00 C ATOM 420 O HIS A 31 5.339 -5.216 5.900 1.00 0.00 O ATOM 421 CB HIS A 31 2.615 -3.551 6.914 1.00 0.00 C ATOM 422 CG HIS A 31 2.130 -4.774 6.199 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.853 -5.962 6.842 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.872 -4.990 4.888 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.447 -6.855 5.958 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.449 -6.290 4.764 1.00 0.00 N ATOM 0 H HIS A 31 3.834 -1.402 7.018 1.00 0.00 H new ATOM 0 HA HIS A 31 4.449 -4.027 7.926 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.176 -3.526 7.911 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.259 -2.666 6.386 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.979 -4.273 4.088 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.162 -7.874 6.174 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.180 -6.746 3.892 1.00 0.00 H new ATOM 434 N GLN A 32 4.725 -3.425 4.685 1.00 0.00 N ATOM 435 CA GLN A 32 5.309 -3.927 3.447 1.00 0.00 C ATOM 436 C GLN A 32 6.744 -4.392 3.671 1.00 0.00 C ATOM 437 O GLN A 32 7.152 -5.442 3.176 1.00 0.00 O ATOM 438 CB GLN A 32 5.273 -2.846 2.365 1.00 0.00 C ATOM 439 CG GLN A 32 3.886 -2.602 1.795 1.00 0.00 C ATOM 440 CD GLN A 32 3.907 -1.709 0.570 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.918 -1.073 0.269 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.789 -1.657 -0.145 1.00 0.00 N ATOM 0 H GLN A 32 4.274 -2.514 4.600 1.00 0.00 H new ATOM 0 HA GLN A 32 4.717 -4.781 3.117 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.655 -1.914 2.782 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.944 -3.132 1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.431 -3.558 1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.258 -2.147 2.561 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.975 -2.201 0.141 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.745 -1.073 -0.980 1.00 0.00 H new ATOM 451 N ALA A 33 7.506 -3.602 4.422 1.00 0.00 N ATOM 452 CA ALA A 33 8.895 -3.933 4.713 1.00 0.00 C ATOM 453 C ALA A 33 9.040 -5.401 5.098 1.00 0.00 C ATOM 454 O ALA A 33 10.020 -6.054 4.736 1.00 0.00 O ATOM 455 CB ALA A 33 9.429 -3.039 5.823 1.00 0.00 C ATOM 0 H ALA A 33 7.184 -2.729 4.839 1.00 0.00 H new ATOM 0 HA ALA A 33 9.481 -3.762 3.810 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.468 -3.297 6.030 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.370 -1.996 5.511 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.833 -3.182 6.724 1.00 0.00 H new ATOM 461 N LEU A 34 8.061 -5.915 5.833 1.00 0.00 N ATOM 462 CA LEU A 34 8.080 -7.308 6.268 1.00 0.00 C ATOM 463 C LEU A 34 8.149 -8.251 5.071 1.00 0.00 C ATOM 464 O LEU A 34 8.887 -9.237 5.086 1.00 0.00 O ATOM 465 CB LEU A 34 6.838 -7.618 7.105 1.00 0.00 C ATOM 466 CG LEU A 34 5.605 -8.085 6.330 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.748 -9.545 5.929 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.345 -7.878 7.157 1.00 0.00 C ATOM 0 H LEU A 34 7.243 -5.389 6.141 1.00 0.00 H new ATOM 0 HA LEU A 34 8.970 -7.460 6.879 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.098 -8.387 7.833 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.571 -6.723 7.668 1.00 0.00 H new ATOM 0 HG LEU A 34 5.522 -7.487 5.423 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.861 -9.860 5.379 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.628 -9.664 5.298 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.857 -10.159 6.823 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.478 -8.216 6.590 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.419 -8.450 8.082 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.234 -6.820 7.393 1.00 0.00 H new ATOM 480 N HIS A 35 7.378 -7.941 4.034 1.00 0.00 N ATOM 481 CA HIS A 35 7.354 -8.759 2.827 1.00 0.00 C ATOM 482 C HIS A 35 8.739 -8.830 2.191 1.00 0.00 C ATOM 483 O HIS A 35 9.283 -9.914 1.984 1.00 0.00 O ATOM 484 CB HIS A 35 6.347 -8.196 1.823 1.00 0.00 C ATOM 485 CG HIS A 35 4.920 -8.464 2.191 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.457 -9.714 2.545 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.853 -7.635 2.261 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.165 -9.642 2.815 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.775 -8.391 2.650 1.00 0.00 N ATOM 0 H HIS A 35 6.761 -7.129 4.005 1.00 0.00 H new ATOM 0 HA HIS A 35 7.050 -9.767 3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.495 -7.120 1.737 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.547 -8.625 0.841 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.023 -10.561 2.591 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.850 -6.576 2.050 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.536 -10.466 3.119 1.00 0.00 H new