USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 191 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 LYS NZ :NH3+ -142:sc= -1.41 (180deg=-1.21) USER MOD Set 1.2: A 30 GLN : amide:sc= -1.42 K(o=-2.8,f=-4.6) USER MOD Set 2.1: A 15 CYS SG : rot -81:sc= 0.584 USER MOD Set 2.2: A 18 CYS SG : rot -45:sc= 0.0762 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -7.06! C(o=-7.2!,f=-8.1!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.852 K(o=-7.2,f=-9.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0871 X(o=-0.087,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.002 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -45:sc= 1.6 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0983 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.797 -3.715 -4.730 1.00 0.00 N ATOM 154 CA PHE A 13 -4.575 -2.276 -4.652 1.00 0.00 C ATOM 155 C PHE A 13 -3.256 -1.893 -5.315 1.00 0.00 C ATOM 156 O PHE A 13 -2.186 -2.337 -4.898 1.00 0.00 O ATOM 157 CB PHE A 13 -4.579 -1.816 -3.193 1.00 0.00 C ATOM 158 CG PHE A 13 -5.768 -2.302 -2.414 1.00 0.00 C ATOM 159 CD1 PHE A 13 -5.786 -3.578 -1.876 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.867 -1.481 -2.220 1.00 0.00 C ATOM 161 CE1 PHE A 13 -6.879 -4.028 -1.160 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.963 -1.925 -1.504 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.968 -3.200 -0.972 1.00 0.00 C ATOM 0 HA PHE A 13 -5.386 -1.779 -5.184 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.668 -2.167 -2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.556 -0.727 -3.164 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.936 -4.229 -2.018 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.867 -0.483 -2.633 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.881 -5.026 -0.748 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.814 -1.276 -1.361 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.822 -3.548 -0.410 1.00 0.00 H new ATOM 173 N LYS A 14 -3.339 -1.065 -6.351 1.00 0.00 N ATOM 174 CA LYS A 14 -2.153 -0.620 -7.073 1.00 0.00 C ATOM 175 C LYS A 14 -1.754 0.790 -6.647 1.00 0.00 C ATOM 176 O LYS A 14 -2.600 1.593 -6.253 1.00 0.00 O ATOM 177 CB LYS A 14 -2.406 -0.656 -8.582 1.00 0.00 C ATOM 178 CG LYS A 14 -1.154 -0.439 -9.414 1.00 0.00 C ATOM 179 CD LYS A 14 -1.481 -0.315 -10.892 1.00 0.00 C ATOM 180 CE LYS A 14 -0.300 -0.722 -11.761 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.666 -0.776 -13.203 1.00 0.00 N ATOM 0 H LYS A 14 -4.216 -0.688 -6.710 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.335 -1.299 -6.832 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.845 -1.618 -8.845 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.139 0.109 -8.837 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.644 0.463 -9.076 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.466 -1.270 -9.261 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.341 -0.941 -11.129 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.763 0.713 -11.118 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.516 -0.014 -11.620 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.066 -1.698 -11.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.165 -1.057 -13.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.428 -1.470 -13.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.991 0.162 -13.514 1.00 0.00 H new ATOM 195 N CYS A 15 -0.461 1.084 -6.731 1.00 0.00 N ATOM 196 CA CYS A 15 0.050 2.397 -6.356 1.00 0.00 C ATOM 197 C CYS A 15 -0.104 3.390 -7.505 1.00 0.00 C ATOM 198 O CYS A 15 -0.538 3.028 -8.597 1.00 0.00 O ATOM 199 CB CYS A 15 1.521 2.297 -5.949 1.00 0.00 C ATOM 200 SG CYS A 15 2.051 3.569 -4.757 1.00 0.00 S ATOM 0 H CYS A 15 0.252 0.431 -7.055 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.532 2.757 -5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.701 1.312 -5.518 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.140 2.372 -6.843 1.00 0.00 H new ATOM 0 HG CYS A 15 2.305 4.677 -5.389 1.00 0.00 H new ATOM 205 N ASN A 16 0.254 4.643 -7.248 1.00 0.00 N ATOM 206 CA ASN A 16 0.155 5.689 -8.260 1.00 0.00 C ATOM 207 C ASN A 16 1.538 6.092 -8.763 1.00 0.00 C ATOM 208 O ASN A 16 1.835 5.985 -9.953 1.00 0.00 O ATOM 209 CB ASN A 16 -0.569 6.911 -7.692 1.00 0.00 C ATOM 210 CG ASN A 16 -0.852 7.959 -8.750 1.00 0.00 C ATOM 211 OD1 ASN A 16 -0.454 9.116 -8.616 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.544 7.558 -9.811 1.00 0.00 N ATOM 0 H ASN A 16 0.615 4.959 -6.348 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.417 5.294 -9.100 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.508 6.595 -7.238 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.036 7.352 -6.900 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.765 8.219 -10.556 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.854 6.589 -9.881 1.00 0.00 H new ATOM 219 N LYS A 17 2.382 6.556 -7.847 1.00 0.00 N ATOM 220 CA LYS A 17 3.735 6.974 -8.195 1.00 0.00 C ATOM 221 C LYS A 17 4.492 5.846 -8.888 1.00 0.00 C ATOM 222 O LYS A 17 4.768 5.914 -10.086 1.00 0.00 O ATOM 223 CB LYS A 17 4.493 7.416 -6.941 1.00 0.00 C ATOM 224 CG LYS A 17 3.906 8.651 -6.279 1.00 0.00 C ATOM 225 CD LYS A 17 4.501 9.926 -6.854 1.00 0.00 C ATOM 226 CE LYS A 17 3.870 10.282 -8.191 1.00 0.00 C ATOM 227 NZ LYS A 17 3.912 11.748 -8.452 1.00 0.00 N ATOM 0 H LYS A 17 2.153 6.652 -6.858 1.00 0.00 H new ATOM 0 HA LYS A 17 3.662 7.816 -8.884 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.498 6.597 -6.222 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.532 7.615 -7.206 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.825 8.659 -6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.092 8.613 -5.206 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.354 10.746 -6.151 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.577 9.802 -6.980 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.392 9.756 -8.990 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.835 9.940 -8.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.472 11.949 -9.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.392 12.249 -7.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.901 12.071 -8.463 1.00 0.00 H new ATOM 241 N CYS A 18 4.825 4.808 -8.127 1.00 0.00 N ATOM 242 CA CYS A 18 5.549 3.664 -8.667 1.00 0.00 C ATOM 243 C CYS A 18 4.632 2.794 -9.522 1.00 0.00 C ATOM 244 O CYS A 18 5.064 2.207 -10.513 1.00 0.00 O ATOM 245 CB CYS A 18 6.149 2.831 -7.533 1.00 0.00 C ATOM 246 SG CYS A 18 4.918 2.182 -6.357 1.00 0.00 S ATOM 0 H CYS A 18 4.604 4.736 -7.134 1.00 0.00 H new ATOM 0 HA CYS A 18 6.355 4.041 -9.297 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.701 1.995 -7.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.869 3.442 -6.989 1.00 0.00 H new ATOM 0 HG CYS A 18 4.079 3.124 -6.042 1.00 0.00 H new ATOM 251 N GLU A 19 3.364 2.718 -9.130 1.00 0.00 N ATOM 252 CA GLU A 19 2.386 1.919 -9.860 1.00 0.00 C ATOM 253 C GLU A 19 2.595 0.430 -9.598 1.00 0.00 C ATOM 254 O GLU A 19 2.523 -0.389 -10.514 1.00 0.00 O ATOM 255 CB GLU A 19 2.482 2.202 -11.361 1.00 0.00 C ATOM 256 CG GLU A 19 2.645 3.676 -11.693 1.00 0.00 C ATOM 257 CD GLU A 19 2.924 3.915 -13.164 1.00 0.00 C ATOM 258 OE1 GLU A 19 3.604 3.070 -13.783 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.463 4.946 -13.696 1.00 0.00 O ATOM 0 H GLU A 19 2.990 3.199 -8.312 1.00 0.00 H new ATOM 0 HA GLU A 19 1.393 2.196 -9.508 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.327 1.650 -11.773 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.585 1.825 -11.852 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.740 4.211 -11.407 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.461 4.090 -11.100 1.00 0.00 H new ATOM 266 N LYS A 20 2.855 0.088 -8.341 1.00 0.00 N ATOM 267 CA LYS A 20 3.074 -1.301 -7.955 1.00 0.00 C ATOM 268 C LYS A 20 1.833 -1.882 -7.285 1.00 0.00 C ATOM 269 O LYS A 20 1.175 -1.214 -6.487 1.00 0.00 O ATOM 270 CB LYS A 20 4.274 -1.407 -7.011 1.00 0.00 C ATOM 271 CG LYS A 20 5.606 -1.527 -7.731 1.00 0.00 C ATOM 272 CD LYS A 20 6.774 -1.354 -6.775 1.00 0.00 C ATOM 273 CE LYS A 20 8.079 -1.132 -7.524 1.00 0.00 C ATOM 274 NZ LYS A 20 9.163 -0.657 -6.621 1.00 0.00 N ATOM 0 H LYS A 20 2.919 0.754 -7.571 1.00 0.00 H new ATOM 0 HA LYS A 20 3.279 -1.875 -8.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.297 -0.528 -6.366 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.141 -2.274 -6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.672 -2.501 -8.215 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.664 -0.775 -8.518 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.583 -0.507 -6.115 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.862 -2.237 -6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.386 -2.062 -8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.922 -0.402 -8.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.036 -0.518 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.881 0.244 -6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.331 -1.365 -5.878 1.00 0.00 H new ATOM 288 N THR A 21 1.519 -3.132 -7.613 1.00 0.00 N ATOM 289 CA THR A 21 0.357 -3.802 -7.043 1.00 0.00 C ATOM 290 C THR A 21 0.721 -4.530 -5.753 1.00 0.00 C ATOM 291 O THR A 21 1.820 -5.070 -5.622 1.00 0.00 O ATOM 292 CB THR A 21 -0.251 -4.812 -8.034 1.00 0.00 C ATOM 293 OG1 THR A 21 0.769 -5.681 -8.537 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.928 -4.093 -9.191 1.00 0.00 C ATOM 0 H THR A 21 2.053 -3.700 -8.270 1.00 0.00 H new ATOM 0 HA THR A 21 -0.380 -3.028 -6.826 1.00 0.00 H new ATOM 0 HB THR A 21 -1.000 -5.401 -7.504 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.373 -6.321 -9.165 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.350 -4.826 -9.878 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.724 -3.455 -8.807 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.196 -3.482 -9.718 1.00 0.00 H new ATOM 302 N PHE A 22 -0.208 -4.540 -4.803 1.00 0.00 N ATOM 303 CA PHE A 22 0.015 -5.202 -3.523 1.00 0.00 C ATOM 304 C PHE A 22 -1.115 -6.178 -3.211 1.00 0.00 C ATOM 305 O PHE A 22 -2.124 -6.222 -3.915 1.00 0.00 O ATOM 306 CB PHE A 22 0.134 -4.166 -2.403 1.00 0.00 C ATOM 307 CG PHE A 22 1.357 -3.302 -2.513 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.595 -3.777 -2.108 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.270 -2.015 -3.019 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.723 -2.985 -2.208 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.395 -1.219 -3.122 1.00 0.00 C ATOM 312 CZ PHE A 22 3.623 -1.704 -2.715 1.00 0.00 C ATOM 0 H PHE A 22 -1.122 -4.097 -4.895 1.00 0.00 H new ATOM 0 HA PHE A 22 0.947 -5.763 -3.590 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.752 -3.531 -2.411 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.148 -4.681 -1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.679 -4.777 -1.710 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.312 -1.630 -3.336 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.682 -3.367 -1.890 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.314 -0.218 -3.520 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.503 -1.083 -2.793 1.00 0.00 H new ATOM 322 N SER A 23 -0.939 -6.959 -2.150 1.00 0.00 N ATOM 323 CA SER A 23 -1.941 -7.938 -1.746 1.00 0.00 C ATOM 324 C SER A 23 -3.168 -7.248 -1.157 1.00 0.00 C ATOM 325 O SER A 23 -4.300 -7.521 -1.559 1.00 0.00 O ATOM 326 CB SER A 23 -1.351 -8.912 -0.724 1.00 0.00 C ATOM 327 OG SER A 23 -0.272 -9.643 -1.280 1.00 0.00 O ATOM 0 H SER A 23 -0.111 -6.933 -1.554 1.00 0.00 H new ATOM 0 HA SER A 23 -2.248 -8.494 -2.632 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.008 -8.361 0.152 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.125 -9.601 -0.385 1.00 0.00 H new ATOM 0 HG SER A 23 0.089 -10.257 -0.607 1.00 0.00 H new ATOM 333 N CYS A 24 -2.935 -6.353 -0.204 1.00 0.00 N ATOM 334 CA CYS A 24 -4.021 -5.623 0.442 1.00 0.00 C ATOM 335 C CYS A 24 -3.744 -4.123 0.440 1.00 0.00 C ATOM 336 O CYS A 24 -2.723 -3.671 -0.078 1.00 0.00 O ATOM 337 CB CYS A 24 -4.213 -6.117 1.876 1.00 0.00 C ATOM 338 SG CYS A 24 -2.899 -5.614 3.012 1.00 0.00 S ATOM 0 H CYS A 24 -2.004 -6.115 0.139 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.935 -5.806 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.166 -5.745 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.276 -7.205 1.869 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.743 -5.799 2.447 1.00 0.00 H new ATOM 344 N SER A 25 -4.661 -3.357 1.021 1.00 0.00 N ATOM 345 CA SER A 25 -4.519 -1.907 1.082 1.00 0.00 C ATOM 346 C SER A 25 -3.442 -1.508 2.087 1.00 0.00 C ATOM 347 O SER A 25 -2.552 -0.716 1.779 1.00 0.00 O ATOM 348 CB SER A 25 -5.852 -1.258 1.462 1.00 0.00 C ATOM 349 OG SER A 25 -6.292 -1.702 2.733 1.00 0.00 O ATOM 0 H SER A 25 -5.511 -3.716 1.456 1.00 0.00 H new ATOM 0 HA SER A 25 -4.219 -1.555 0.095 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.743 -0.174 1.470 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.604 -1.497 0.710 1.00 0.00 H new ATOM 0 HG SER A 25 -7.144 -1.271 2.953 1.00 0.00 H new ATOM 355 N LYS A 26 -3.530 -2.064 3.291 1.00 0.00 N ATOM 356 CA LYS A 26 -2.564 -1.769 4.342 1.00 0.00 C ATOM 357 C LYS A 26 -1.152 -1.678 3.774 1.00 0.00 C ATOM 358 O LYS A 26 -0.528 -0.617 3.803 1.00 0.00 O ATOM 359 CB LYS A 26 -2.620 -2.844 5.430 1.00 0.00 C ATOM 360 CG LYS A 26 -2.263 -2.329 6.813 1.00 0.00 C ATOM 361 CD LYS A 26 -0.784 -2.507 7.111 1.00 0.00 C ATOM 362 CE LYS A 26 0.035 -1.339 6.584 1.00 0.00 C ATOM 363 NZ LYS A 26 1.239 -1.082 7.422 1.00 0.00 N ATOM 0 H LYS A 26 -4.261 -2.722 3.563 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.823 -0.804 4.779 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.623 -3.269 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.938 -3.653 5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.525 -1.274 6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.852 -2.858 7.562 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.637 -2.600 8.187 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.430 -3.434 6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.343 -1.545 5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.586 -0.444 6.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.397 -0.057 7.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.093 -1.481 8.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.069 -1.529 6.983 1.00 0.00 H new ATOM 377 N TYR A 27 -0.655 -2.796 3.256 1.00 0.00 N ATOM 378 CA TYR A 27 0.684 -2.842 2.681 1.00 0.00 C ATOM 379 C TYR A 27 0.917 -1.659 1.746 1.00 0.00 C ATOM 380 O TYR A 27 2.021 -1.117 1.674 1.00 0.00 O ATOM 381 CB TYR A 27 0.892 -4.154 1.923 1.00 0.00 C ATOM 382 CG TYR A 27 0.676 -5.385 2.774 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.922 -5.360 4.142 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.228 -6.574 2.211 1.00 0.00 C ATOM 385 CE1 TYR A 27 0.727 -6.483 4.923 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.029 -7.701 2.985 1.00 0.00 C ATOM 387 CZ TYR A 27 0.280 -7.650 4.340 1.00 0.00 C ATOM 388 OH TYR A 27 0.084 -8.771 5.115 1.00 0.00 O ATOM 0 H TYR A 27 -1.159 -3.682 3.223 1.00 0.00 H new ATOM 0 HA TYR A 27 1.404 -2.784 3.497 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.210 -4.185 1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.904 -4.174 1.520 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.271 -4.447 4.602 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.032 -6.618 1.150 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.924 -6.447 5.984 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.321 -8.617 2.532 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.233 -9.507 4.551 1.00 0.00 H new ATOM 398 N LEU A 28 -0.131 -1.264 1.031 1.00 0.00 N ATOM 399 CA LEU A 28 -0.043 -0.145 0.099 1.00 0.00 C ATOM 400 C LEU A 28 -0.087 1.187 0.842 1.00 0.00 C ATOM 401 O LEU A 28 0.919 1.892 0.936 1.00 0.00 O ATOM 402 CB LEU A 28 -1.183 -0.212 -0.918 1.00 0.00 C ATOM 403 CG LEU A 28 -1.304 0.978 -1.871 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.088 1.058 -2.781 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.582 0.877 -2.691 1.00 0.00 C ATOM 0 H LEU A 28 -1.051 -1.702 1.079 1.00 0.00 H new ATOM 0 HA LEU A 28 0.909 -0.216 -0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.060 -1.117 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.122 -0.313 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.349 1.891 -1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.191 1.911 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.811 1.179 -2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.011 0.142 -3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.651 1.732 -3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.568 -0.043 -3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.443 0.870 -2.023 1.00 0.00 H new ATOM 417 N THR A 29 -1.258 1.525 1.371 1.00 0.00 N ATOM 418 CA THR A 29 -1.434 2.771 2.107 1.00 0.00 C ATOM 419 C THR A 29 -0.164 3.145 2.864 1.00 0.00 C ATOM 420 O THR A 29 0.249 4.304 2.863 1.00 0.00 O ATOM 421 CB THR A 29 -2.603 2.674 3.105 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.209 3.960 3.275 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.124 2.152 4.451 1.00 0.00 C ATOM 0 H THR A 29 -2.100 0.953 1.304 1.00 0.00 H new ATOM 0 HA THR A 29 -1.658 3.544 1.372 1.00 0.00 H new ATOM 0 HB THR A 29 -3.338 1.976 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.952 3.890 3.910 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.967 2.092 5.139 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.689 1.161 4.323 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.372 2.828 4.857 1.00 0.00 H new ATOM 431 N GLN A 30 0.449 2.157 3.507 1.00 0.00 N ATOM 432 CA GLN A 30 1.672 2.385 4.268 1.00 0.00 C ATOM 433 C GLN A 30 2.850 2.651 3.337 1.00 0.00 C ATOM 434 O GLN A 30 3.641 3.567 3.566 1.00 0.00 O ATOM 435 CB GLN A 30 1.974 1.180 5.161 1.00 0.00 C ATOM 436 CG GLN A 30 3.115 1.417 6.137 1.00 0.00 C ATOM 437 CD GLN A 30 3.825 0.135 6.527 1.00 0.00 C ATOM 438 OE1 GLN A 30 3.862 -0.235 7.701 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.393 -0.550 5.542 1.00 0.00 N ATOM 0 H GLN A 30 0.120 1.192 3.516 1.00 0.00 H new ATOM 0 HA GLN A 30 1.522 3.264 4.895 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.076 0.919 5.721 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.217 0.324 4.532 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.833 2.104 5.690 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.727 1.900 7.034 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.337 -0.206 4.583 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.885 -1.420 5.744 1.00 0.00 H new ATOM 448 N HIS A 31 2.962 1.844 2.287 1.00 0.00 N ATOM 449 CA HIS A 31 4.045 1.993 1.321 1.00 0.00 C ATOM 450 C HIS A 31 4.005 3.372 0.668 1.00 0.00 C ATOM 451 O HIS A 31 5.041 4.006 0.472 1.00 0.00 O ATOM 452 CB HIS A 31 3.954 0.906 0.250 1.00 0.00 C ATOM 453 CG HIS A 31 4.553 1.307 -1.063 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.789 0.870 -1.492 1.00 0.00 N ATOM 455 CD2 HIS A 31 4.077 2.108 -2.045 1.00 0.00 C ATOM 456 CE1 HIS A 31 6.048 1.387 -2.680 1.00 0.00 C ATOM 457 NE2 HIS A 31 5.025 2.141 -3.038 1.00 0.00 N ATOM 0 H HIS A 31 2.317 1.081 2.083 1.00 0.00 H new ATOM 0 HA HIS A 31 4.991 1.890 1.853 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.457 0.009 0.611 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.907 0.644 0.098 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.129 2.625 -2.047 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.944 1.221 -3.260 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.951 2.663 -3.911 1.00 0.00 H new ATOM 465 N GLU A 32 2.802 3.828 0.333 1.00 0.00 N ATOM 466 CA GLU A 32 2.628 5.130 -0.300 1.00 0.00 C ATOM 467 C GLU A 32 3.453 6.196 0.416 1.00 0.00 C ATOM 468 O GLU A 32 3.760 7.244 -0.154 1.00 0.00 O ATOM 469 CB GLU A 32 1.151 5.528 -0.301 1.00 0.00 C ATOM 470 CG GLU A 32 0.297 4.695 -1.242 1.00 0.00 C ATOM 471 CD GLU A 32 -1.183 4.994 -1.106 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.541 6.186 -1.002 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.984 4.035 -1.103 1.00 0.00 O ATOM 0 H GLU A 32 1.934 3.315 0.489 1.00 0.00 H new ATOM 0 HA GLU A 32 2.977 5.055 -1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.758 5.435 0.711 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.067 6.578 -0.581 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.608 4.881 -2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.470 3.637 -1.043 1.00 0.00 H new ATOM 480 N ARG A 33 3.807 5.922 1.667 1.00 0.00 N ATOM 481 CA ARG A 33 4.594 6.857 2.461 1.00 0.00 C ATOM 482 C ARG A 33 5.980 7.054 1.853 1.00 0.00 C ATOM 483 O ARG A 33 6.497 8.171 1.812 1.00 0.00 O ATOM 484 CB ARG A 33 4.723 6.355 3.900 1.00 0.00 C ATOM 485 CG ARG A 33 3.422 6.408 4.683 1.00 0.00 C ATOM 486 CD ARG A 33 3.667 6.297 6.179 1.00 0.00 C ATOM 487 NE ARG A 33 2.505 5.765 6.886 1.00 0.00 N ATOM 488 CZ ARG A 33 2.513 5.440 8.174 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.617 5.592 8.892 1.00 0.00 N ATOM 490 NH2 ARG A 33 1.415 4.962 8.746 1.00 0.00 N ATOM 0 H ARG A 33 3.561 5.059 2.153 1.00 0.00 H new ATOM 0 HA ARG A 33 4.077 7.817 2.464 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.087 5.328 3.886 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.473 6.952 4.418 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.904 7.342 4.467 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.768 5.598 4.359 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.527 5.652 6.359 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.916 7.280 6.579 1.00 0.00 H new ATOM 0 HE ARG A 33 1.640 5.636 6.362 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.463 5.959 8.456 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.621 5.342 9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.564 4.844 8.197 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.422 4.713 9.735 1.00 0.00 H new ATOM 504 N ILE A 34 6.575 5.963 1.384 1.00 0.00 N ATOM 505 CA ILE A 34 7.900 6.016 0.779 1.00 0.00 C ATOM 506 C ILE A 34 7.992 7.143 -0.244 1.00 0.00 C ATOM 507 O ILE A 34 9.069 7.689 -0.488 1.00 0.00 O ATOM 508 CB ILE A 34 8.260 4.685 0.093 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.562 4.581 -1.264 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.879 3.511 0.983 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.948 3.347 -2.049 1.00 0.00 C ATOM 0 H ILE A 34 6.161 5.031 1.411 1.00 0.00 H new ATOM 0 HA ILE A 34 8.608 6.202 1.586 1.00 0.00 H new ATOM 0 HB ILE A 34 9.337 4.657 -0.071 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.483 4.581 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.799 5.466 -1.854 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.139 2.577 0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.418 3.581 1.928 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.806 3.533 1.175 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.415 3.339 -3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.022 3.355 -2.235 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.685 2.456 -1.479 1.00 0.00 H new ATOM 523 N HIS A 35 6.855 7.490 -0.839 1.00 0.00 N ATOM 524 CA HIS A 35 6.806 8.555 -1.835 1.00 0.00 C ATOM 525 C HIS A 35 6.628 9.915 -1.167 1.00 0.00 C ATOM 526 O HIS A 35 7.415 10.836 -1.390 1.00 0.00 O ATOM 527 CB HIS A 35 5.667 8.305 -2.823 1.00 0.00 C ATOM 528 CG HIS A 35 5.752 6.979 -3.514 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.894 6.532 -4.146 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.830 6.001 -3.669 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.669 5.336 -4.660 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.425 4.991 -4.385 1.00 0.00 N ATOM 0 H HIS A 35 5.955 7.049 -0.649 1.00 0.00 H new ATOM 0 HA HIS A 35 7.752 8.557 -2.376 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.717 8.369 -2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.667 9.096 -3.573 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.774 7.044 -4.207 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.815 6.012 -3.299 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.382 4.741 -5.212 1.00 0.00 H new