USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 36 THR OG1 : rot -22:sc= 1.3 USER MOD Set 1.2: A 38 THR OG1 : rot 91:sc= 1.18 USER MOD Set 2.1: A 18 ASN : amide:sc= -1.46! C(o=-11!,f=-16!) USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -9.21! C(o=-15!,f=-11!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 170:sc= 0.0648 USER MOD Single : A 26 ASN : amide:sc= -0.114 K(o=-0.11,f=-2.1!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.77! X(o=-1.8!,f=-1.9) USER MOD Single : A 37 LYS NZ :NH3+ 154:sc= -0.0939 (180deg=-0.53) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N LEU A 15 0.732 -3.028 -1.544 1.00 0.00 N ATOM 158 CA LEU A 15 1.749 -1.997 -1.371 1.00 0.00 C ATOM 159 C LEU A 15 3.012 -2.577 -0.744 1.00 0.00 C ATOM 160 O LEU A 15 2.980 -3.594 -0.050 1.00 0.00 O ATOM 161 CB LEU A 15 1.209 -0.862 -0.499 1.00 0.00 C ATOM 162 CG LEU A 15 0.269 0.127 -1.191 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.728 0.700 -0.196 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.063 1.241 -1.856 1.00 0.00 C ATOM 0 HA LEU A 15 2.002 -1.603 -2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.682 -1.301 0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.055 -0.306 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.285 -0.407 -1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.389 1.401 -0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.319 -0.109 0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.192 1.219 0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.378 1.935 -2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.644 1.773 -1.103 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.737 0.814 -2.599 1.00 0.00 H new ATOM 176 N PRO A 16 4.153 -1.917 -0.991 1.00 0.00 N ATOM 177 CA PRO A 16 5.449 -2.348 -0.458 1.00 0.00 C ATOM 178 C PRO A 16 5.548 -2.153 1.051 1.00 0.00 C ATOM 179 O PRO A 16 4.545 -1.913 1.722 1.00 0.00 O ATOM 180 CB PRO A 16 6.449 -1.443 -1.181 1.00 0.00 C ATOM 181 CG PRO A 16 5.668 -0.226 -1.540 1.00 0.00 C ATOM 182 CD PRO A 16 4.266 -0.699 -1.810 1.00 0.00 C ATOM 0 HA PRO A 16 5.623 -3.412 -0.619 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.295 -1.196 -0.539 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.854 -1.930 -2.068 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.685 0.502 -0.729 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.090 0.264 -2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.527 0.049 -1.522 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.110 -0.910 -2.868 1.00 0.00 H new ATOM 190 N GLU A 17 6.765 -2.257 1.578 1.00 0.00 N ATOM 191 CA GLU A 17 6.994 -2.092 3.008 1.00 0.00 C ATOM 192 C GLU A 17 7.493 -0.684 3.321 1.00 0.00 C ATOM 193 O GLU A 17 7.506 -0.261 4.476 1.00 0.00 O ATOM 194 CB GLU A 17 8.005 -3.126 3.508 1.00 0.00 C ATOM 195 CG GLU A 17 9.416 -2.895 2.995 1.00 0.00 C ATOM 196 CD GLU A 17 10.458 -3.657 3.790 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.569 -3.415 5.010 1.00 0.00 O ATOM 198 OE2 GLU A 17 11.163 -4.497 3.191 1.00 0.00 O ATOM 0 H GLU A 17 7.606 -2.455 1.036 1.00 0.00 H new ATOM 0 HA GLU A 17 6.045 -2.245 3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.017 -3.112 4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.675 -4.120 3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.472 -3.195 1.949 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.643 -1.830 3.034 1.00 0.00 H new ATOM 205 N ASN A 18 7.904 0.036 2.281 1.00 0.00 N ATOM 206 CA ASN A 18 8.405 1.396 2.444 1.00 0.00 C ATOM 207 C ASN A 18 7.319 2.418 2.124 1.00 0.00 C ATOM 208 O ASN A 18 7.611 3.573 1.815 1.00 0.00 O ATOM 209 CB ASN A 18 9.619 1.625 1.541 1.00 0.00 C ATOM 210 CG ASN A 18 9.511 0.878 0.226 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.301 -0.335 0.204 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.654 1.601 -0.878 1.00 0.00 N ATOM 0 H ASN A 18 7.900 -0.300 1.318 1.00 0.00 H new ATOM 0 HA ASN A 18 8.704 1.525 3.484 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.724 2.692 1.342 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.522 1.307 2.063 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.591 1.153 -1.792 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.827 2.604 -0.812 1.00 0.00 H new ATOM 219 N TRP A 19 6.066 1.985 2.202 1.00 0.00 N ATOM 220 CA TRP A 19 4.935 2.863 1.921 1.00 0.00 C ATOM 221 C TRP A 19 3.832 2.678 2.957 1.00 0.00 C ATOM 222 O TRP A 19 3.796 1.672 3.665 1.00 0.00 O ATOM 223 CB TRP A 19 4.386 2.589 0.520 1.00 0.00 C ATOM 224 CG TRP A 19 5.270 3.105 -0.575 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.528 2.673 -0.885 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.963 4.151 -1.504 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.022 3.387 -1.950 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.081 4.299 -2.348 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.853 4.975 -1.705 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.118 5.239 -3.375 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.891 5.907 -2.724 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.016 6.032 -3.550 1.00 0.00 C ATOM 0 H TRP A 19 5.807 1.032 2.457 1.00 0.00 H new ATOM 0 HA TRP A 19 5.286 3.894 1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.252 1.515 0.394 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.401 3.046 0.428 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.057 1.886 -0.369 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.940 3.259 -2.375 1.00 0.00 H new ATOM 0 HE3 TRP A 19 2.981 4.885 -1.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.985 5.339 -4.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.039 6.550 -2.887 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.014 6.768 -4.340 1.00 0.00 H new ATOM 243 N GLU A 20 2.934 3.654 3.040 1.00 0.00 N ATOM 244 CA GLU A 20 1.830 3.598 3.991 1.00 0.00 C ATOM 245 C GLU A 20 0.652 4.438 3.508 1.00 0.00 C ATOM 246 O GLU A 20 0.739 5.663 3.433 1.00 0.00 O ATOM 247 CB GLU A 20 2.288 4.085 5.368 1.00 0.00 C ATOM 248 CG GLU A 20 1.526 3.455 6.521 1.00 0.00 C ATOM 249 CD GLU A 20 2.277 3.544 7.835 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.494 3.264 7.844 1.00 0.00 O ATOM 251 OE2 GLU A 20 1.648 3.895 8.855 1.00 0.00 O ATOM 0 H GLU A 20 2.949 4.493 2.460 1.00 0.00 H new ATOM 0 HA GLU A 20 1.505 2.561 4.070 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.350 3.870 5.485 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.174 5.168 5.417 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.560 3.948 6.625 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.327 2.408 6.291 1.00 0.00 H new ATOM 258 N MET A 21 -0.450 3.770 3.181 1.00 0.00 N ATOM 259 CA MET A 21 -1.646 4.455 2.706 1.00 0.00 C ATOM 260 C MET A 21 -2.564 4.817 3.869 1.00 0.00 C ATOM 261 O MET A 21 -3.069 3.940 4.569 1.00 0.00 O ATOM 262 CB MET A 21 -2.397 3.578 1.702 1.00 0.00 C ATOM 263 CG MET A 21 -3.626 4.248 1.110 1.00 0.00 C ATOM 264 SD MET A 21 -4.319 3.327 -0.277 1.00 0.00 S ATOM 265 CE MET A 21 -5.332 2.128 0.586 1.00 0.00 C ATOM 0 H MET A 21 -0.539 2.755 3.236 1.00 0.00 H new ATOM 0 HA MET A 21 -1.335 5.376 2.212 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.719 3.302 0.894 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.699 2.653 2.194 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.385 4.356 1.885 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.363 5.253 0.779 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.828 1.482 -0.138 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.703 1.524 1.240 1.00 0.00 H new ATOM 0 HE3 MET A 21 -6.082 2.647 1.183 1.00 0.00 H new ATOM 275 N ALA A 22 -2.775 6.114 4.070 1.00 0.00 N ATOM 276 CA ALA A 22 -3.633 6.591 5.147 1.00 0.00 C ATOM 277 C ALA A 22 -4.449 7.800 4.704 1.00 0.00 C ATOM 278 O ALA A 22 -4.152 8.422 3.684 1.00 0.00 O ATOM 279 CB ALA A 22 -2.799 6.934 6.373 1.00 0.00 C ATOM 0 H ALA A 22 -2.363 6.853 3.500 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.328 5.792 5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.452 7.289 7.170 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.265 6.045 6.710 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.081 7.714 6.118 1.00 0.00 H new ATOM 285 N TYR A 23 -5.479 8.127 5.476 1.00 0.00 N ATOM 286 CA TYR A 23 -6.341 9.261 5.162 1.00 0.00 C ATOM 287 C TYR A 23 -6.054 10.437 6.089 1.00 0.00 C ATOM 288 O TYR A 23 -5.739 10.255 7.266 1.00 0.00 O ATOM 289 CB TYR A 23 -7.812 8.856 5.273 1.00 0.00 C ATOM 290 CG TYR A 23 -8.168 7.636 4.454 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.618 6.394 4.748 1.00 0.00 C ATOM 292 CD2 TYR A 23 -9.053 7.725 3.387 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.940 5.276 4.002 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.381 6.612 2.637 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.822 5.391 2.948 1.00 0.00 C ATOM 296 OH TYR A 23 -9.146 4.280 2.203 1.00 0.00 O ATOM 0 H TYR A 23 -5.738 7.623 6.324 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.133 9.571 4.138 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.049 8.663 6.319 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.435 9.692 4.954 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.927 6.301 5.573 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.492 8.680 3.140 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.504 4.318 4.243 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -10.072 6.698 1.811 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.780 4.531 1.499 1.00 0.00 H new ATOM 306 N THR A 24 -6.164 11.648 5.551 1.00 0.00 N ATOM 307 CA THR A 24 -5.917 12.856 6.328 1.00 0.00 C ATOM 308 C THR A 24 -7.060 13.129 7.299 1.00 0.00 C ATOM 309 O THR A 24 -8.184 12.675 7.090 1.00 0.00 O ATOM 310 CB THR A 24 -5.729 14.082 5.415 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.896 14.276 4.609 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.511 13.910 4.520 1.00 0.00 C ATOM 0 H THR A 24 -6.423 11.818 4.579 1.00 0.00 H new ATOM 0 HA THR A 24 -4.999 12.688 6.891 1.00 0.00 H new ATOM 0 HB THR A 24 -5.574 14.957 6.047 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.838 15.141 4.152 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.399 14.789 3.885 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.620 13.793 5.137 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.640 13.025 3.896 1.00 0.00 H new ATOM 320 N GLU A 25 -6.764 13.874 8.359 1.00 0.00 N ATOM 321 CA GLU A 25 -7.769 14.207 9.362 1.00 0.00 C ATOM 322 C GLU A 25 -9.084 14.613 8.701 1.00 0.00 C ATOM 323 O GLU A 25 -10.160 14.409 9.260 1.00 0.00 O ATOM 324 CB GLU A 25 -7.268 15.338 10.263 1.00 0.00 C ATOM 325 CG GLU A 25 -6.079 14.948 11.124 1.00 0.00 C ATOM 326 CD GLU A 25 -6.485 14.177 12.365 1.00 0.00 C ATOM 327 OE1 GLU A 25 -7.360 14.667 13.109 1.00 0.00 O ATOM 328 OE2 GLU A 25 -5.928 13.082 12.592 1.00 0.00 O ATOM 0 H GLU A 25 -5.838 14.258 8.546 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.946 13.320 9.970 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.992 16.191 9.642 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.083 15.664 10.909 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.391 14.343 10.534 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.539 15.847 11.420 1.00 0.00 H new ATOM 335 N ASN A 26 -8.986 15.190 7.508 1.00 0.00 N ATOM 336 CA ASN A 26 -10.166 15.626 6.771 1.00 0.00 C ATOM 337 C ASN A 26 -10.898 14.434 6.161 1.00 0.00 C ATOM 338 O ASN A 26 -12.127 14.381 6.161 1.00 0.00 O ATOM 339 CB ASN A 26 -9.770 16.612 5.670 1.00 0.00 C ATOM 340 CG ASN A 26 -9.625 18.030 6.188 1.00 0.00 C ATOM 341 OD1 ASN A 26 -10.086 18.352 7.284 1.00 0.00 O ATOM 342 ND2 ASN A 26 -8.983 18.885 5.401 1.00 0.00 N ATOM 0 H ASN A 26 -8.102 15.366 7.031 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.837 16.123 7.471 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.828 16.294 5.222 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.521 16.592 4.880 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.855 19.853 5.697 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.618 18.574 4.501 1.00 0.00 H new ATOM 349 N GLY A 27 -10.133 13.478 5.644 1.00 0.00 N ATOM 350 CA GLY A 27 -10.726 12.299 5.039 1.00 0.00 C ATOM 351 C GLY A 27 -10.220 12.053 3.632 1.00 0.00 C ATOM 352 O GLY A 27 -10.903 11.428 2.821 1.00 0.00 O ATOM 0 H GLY A 27 -9.113 13.498 5.633 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.508 11.428 5.658 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.810 12.412 5.018 1.00 0.00 H new ATOM 356 N GLU A 28 -9.020 12.545 3.341 1.00 0.00 N ATOM 357 CA GLU A 28 -8.425 12.376 2.021 1.00 0.00 C ATOM 358 C GLU A 28 -7.402 11.244 2.025 1.00 0.00 C ATOM 359 O GLU A 28 -6.414 11.288 2.758 1.00 0.00 O ATOM 360 CB GLU A 28 -7.760 13.677 1.566 1.00 0.00 C ATOM 361 CG GLU A 28 -8.715 14.858 1.499 1.00 0.00 C ATOM 362 CD GLU A 28 -9.408 14.972 0.155 1.00 0.00 C ATOM 363 OE1 GLU A 28 -9.913 13.944 -0.342 1.00 0.00 O ATOM 364 OE2 GLU A 28 -9.444 16.090 -0.400 1.00 0.00 O ATOM 0 H GLU A 28 -8.441 13.064 4.002 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.222 12.120 1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.946 13.917 2.250 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.316 13.524 0.583 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.465 14.759 2.283 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.165 15.777 1.699 1.00 0.00 H new ATOM 371 N VAL A 29 -7.647 10.230 1.202 1.00 0.00 N ATOM 372 CA VAL A 29 -6.748 9.086 1.110 1.00 0.00 C ATOM 373 C VAL A 29 -5.462 9.455 0.379 1.00 0.00 C ATOM 374 O VAL A 29 -5.493 9.892 -0.771 1.00 0.00 O ATOM 375 CB VAL A 29 -7.417 7.903 0.383 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.546 8.194 -1.104 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.632 6.622 0.618 1.00 0.00 C ATOM 0 H VAL A 29 -8.461 10.177 0.589 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.510 8.788 2.131 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.419 7.768 0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.020 7.348 -1.601 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.154 9.087 -1.249 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.556 8.356 -1.530 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.118 5.797 0.098 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.617 6.742 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.597 6.407 1.686 1.00 0.00 H new ATOM 387 N TYR A 30 -4.332 9.276 1.055 1.00 0.00 N ATOM 388 CA TYR A 30 -3.034 9.592 0.471 1.00 0.00 C ATOM 389 C TYR A 30 -2.055 8.437 0.662 1.00 0.00 C ATOM 390 O TYR A 30 -2.309 7.514 1.436 1.00 0.00 O ATOM 391 CB TYR A 30 -2.466 10.866 1.097 1.00 0.00 C ATOM 392 CG TYR A 30 -2.276 10.772 2.595 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.300 11.118 3.468 1.00 0.00 C ATOM 394 CD2 TYR A 30 -1.073 10.336 3.136 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.131 11.034 4.836 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.895 10.247 4.503 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.927 10.598 5.349 1.00 0.00 C ATOM 398 OH TYR A 30 -1.754 10.512 6.711 1.00 0.00 O ATOM 0 H TYR A 30 -4.289 8.914 2.008 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.174 9.752 -0.598 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.507 11.093 0.631 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.134 11.699 0.875 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.244 11.459 3.070 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.263 10.062 2.476 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.937 11.308 5.501 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.046 9.905 4.907 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.850 10.187 6.906 1.00 0.00 H new ATOM 408 N PHE A 31 -0.934 8.498 -0.048 1.00 0.00 N ATOM 409 CA PHE A 31 0.085 7.458 0.042 1.00 0.00 C ATOM 410 C PHE A 31 1.395 8.025 0.581 1.00 0.00 C ATOM 411 O PHE A 31 1.953 8.968 0.019 1.00 0.00 O ATOM 412 CB PHE A 31 0.318 6.822 -1.330 1.00 0.00 C ATOM 413 CG PHE A 31 -0.850 6.019 -1.825 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.878 6.627 -2.527 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.920 4.655 -1.588 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.955 5.890 -2.982 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.994 3.913 -2.042 1.00 0.00 C ATOM 418 CZ PHE A 31 -3.013 4.531 -2.740 1.00 0.00 C ATOM 0 H PHE A 31 -0.708 9.256 -0.692 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.272 6.694 0.733 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.541 7.607 -2.052 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.196 6.178 -1.279 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.837 7.689 -2.721 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.126 4.167 -1.042 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.751 6.376 -3.526 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.036 2.851 -1.851 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.853 3.953 -3.096 1.00 0.00 H new ATOM 428 N ILE A 32 1.879 7.445 1.674 1.00 0.00 N ATOM 429 CA ILE A 32 3.123 7.892 2.289 1.00 0.00 C ATOM 430 C ILE A 32 4.314 7.103 1.756 1.00 0.00 C ATOM 431 O ILE A 32 4.368 5.880 1.884 1.00 0.00 O ATOM 432 CB ILE A 32 3.074 7.753 3.822 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.328 8.938 4.440 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.482 7.653 4.390 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.217 10.126 4.731 1.00 0.00 C ATOM 0 H ILE A 32 1.429 6.665 2.152 1.00 0.00 H new ATOM 0 HA ILE A 32 3.243 8.944 2.031 1.00 0.00 H new ATOM 0 HB ILE A 32 2.536 6.839 4.072 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.531 9.248 3.764 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.853 8.615 5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.431 7.555 5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.983 6.780 3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.043 8.552 4.133 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.621 10.928 5.167 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.999 9.832 5.431 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.672 10.475 3.804 1.00 0.00 H new ATOM 447 N ASP A 33 5.267 7.811 1.161 1.00 0.00 N ATOM 448 CA ASP A 33 6.460 7.178 0.611 1.00 0.00 C ATOM 449 C ASP A 33 7.672 7.437 1.501 1.00 0.00 C ATOM 450 O ASP A 33 8.268 8.514 1.458 1.00 0.00 O ATOM 451 CB ASP A 33 6.731 7.693 -0.803 1.00 0.00 C ATOM 452 CG ASP A 33 8.040 7.177 -1.367 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.051 7.199 -0.634 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.053 6.750 -2.540 1.00 0.00 O ATOM 0 H ASP A 33 5.237 8.824 1.047 1.00 0.00 H new ATOM 0 HA ASP A 33 6.285 6.103 0.570 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.913 7.393 -1.458 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.748 8.783 -0.792 1.00 0.00 H new ATOM 459 N HIS A 34 8.030 6.443 2.308 1.00 0.00 N ATOM 460 CA HIS A 34 9.171 6.564 3.209 1.00 0.00 C ATOM 461 C HIS A 34 10.484 6.510 2.433 1.00 0.00 C ATOM 462 O HIS A 34 11.366 7.344 2.630 1.00 0.00 O ATOM 463 CB HIS A 34 9.139 5.452 4.258 1.00 0.00 C ATOM 464 CG HIS A 34 7.926 5.492 5.137 1.00 0.00 C ATOM 465 ND1 HIS A 34 7.969 5.877 6.460 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.632 5.194 4.874 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.754 5.813 6.974 1.00 0.00 C ATOM 468 NE2 HIS A 34 5.924 5.402 6.032 1.00 0.00 N ATOM 0 H HIS A 34 7.547 5.546 2.356 1.00 0.00 H new ATOM 0 HA HIS A 34 9.106 7.529 3.711 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.180 4.487 3.754 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.031 5.525 4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.231 4.856 3.930 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.485 6.055 7.991 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.920 5.262 6.146 1.00 0.00 H new ATOM 476 N ASN A 35 10.605 5.522 1.552 1.00 0.00 N ATOM 477 CA ASN A 35 11.811 5.359 0.748 1.00 0.00 C ATOM 478 C ASN A 35 12.382 6.714 0.344 1.00 0.00 C ATOM 479 O ASN A 35 13.594 6.868 0.188 1.00 0.00 O ATOM 480 CB ASN A 35 11.508 4.528 -0.500 1.00 0.00 C ATOM 481 CG ASN A 35 10.253 4.993 -1.214 1.00 0.00 C ATOM 482 OD1 ASN A 35 9.097 4.569 -0.717 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 10.323 5.726 -2.201 1.00 0.00 N flip ATOM 0 H ASN A 35 9.883 4.823 1.377 1.00 0.00 H new ATOM 0 HA ASN A 35 12.553 4.837 1.352 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.354 4.584 -1.185 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.395 3.481 -0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.233 6.028 -2.549 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.471 6.032 -2.671 1.00 0.00 H new ATOM 490 N THR A 36 11.502 7.696 0.176 1.00 0.00 N ATOM 491 CA THR A 36 11.918 9.038 -0.210 1.00 0.00 C ATOM 492 C THR A 36 11.321 10.088 0.720 1.00 0.00 C ATOM 493 O THR A 36 11.653 11.271 0.633 1.00 0.00 O ATOM 494 CB THR A 36 11.505 9.359 -1.659 1.00 0.00 C ATOM 495 OG1 THR A 36 10.079 9.310 -1.784 1.00 0.00 O ATOM 496 CG2 THR A 36 12.139 8.377 -2.633 1.00 0.00 C ATOM 0 H THR A 36 10.496 7.587 0.301 1.00 0.00 H new ATOM 0 HA THR A 36 13.005 9.065 -0.135 1.00 0.00 H new ATOM 0 HB THR A 36 11.856 10.362 -1.900 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.706 8.765 -1.060 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.833 8.624 -3.650 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.225 8.438 -2.556 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.814 7.365 -2.392 1.00 0.00 H new ATOM 504 N LYS A 37 10.440 9.649 1.613 1.00 0.00 N ATOM 505 CA LYS A 37 9.798 10.550 2.562 1.00 0.00 C ATOM 506 C LYS A 37 8.953 11.592 1.837 1.00 0.00 C ATOM 507 O LYS A 37 9.021 12.784 2.141 1.00 0.00 O ATOM 508 CB LYS A 37 10.850 11.245 3.429 1.00 0.00 C ATOM 509 CG LYS A 37 11.719 10.282 4.220 1.00 0.00 C ATOM 510 CD LYS A 37 11.106 9.959 5.572 1.00 0.00 C ATOM 511 CE LYS A 37 12.166 9.534 6.577 1.00 0.00 C ATOM 512 NZ LYS A 37 13.093 10.650 6.911 1.00 0.00 N ATOM 0 H LYS A 37 10.154 8.674 1.699 1.00 0.00 H new ATOM 0 HA LYS A 37 9.143 9.957 3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.488 11.857 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.349 11.922 4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.854 9.362 3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.708 10.717 4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.574 10.832 5.950 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.371 9.163 5.458 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.682 9.179 7.487 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.736 8.698 6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.492 10.498 7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.863 10.683 6.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.573 11.550 6.895 1.00 0.00 H new ATOM 526 N THR A 38 8.154 11.137 0.877 1.00 0.00 N ATOM 527 CA THR A 38 7.296 12.029 0.109 1.00 0.00 C ATOM 528 C THR A 38 5.839 11.585 0.177 1.00 0.00 C ATOM 529 O THR A 38 5.546 10.417 0.436 1.00 0.00 O ATOM 530 CB THR A 38 7.731 12.096 -1.367 1.00 0.00 C ATOM 531 OG1 THR A 38 9.144 11.889 -1.471 1.00 0.00 O ATOM 532 CG2 THR A 38 7.365 13.439 -1.980 1.00 0.00 C ATOM 0 H THR A 38 8.084 10.154 0.613 1.00 0.00 H new ATOM 0 HA THR A 38 7.393 13.019 0.554 1.00 0.00 H new ATOM 0 HB THR A 38 7.207 11.311 -1.912 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.327 10.934 -1.592 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.682 13.462 -3.022 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.286 13.581 -1.926 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.864 14.238 -1.431 1.00 0.00 H new ATOM 540 N THR A 39 4.927 12.524 -0.057 1.00 0.00 N ATOM 541 CA THR A 39 3.500 12.229 -0.022 1.00 0.00 C ATOM 542 C THR A 39 2.850 12.494 -1.375 1.00 0.00 C ATOM 543 O THR A 39 3.087 13.530 -1.995 1.00 0.00 O ATOM 544 CB THR A 39 2.780 13.064 1.054 1.00 0.00 C ATOM 545 OG1 THR A 39 3.284 14.405 1.051 1.00 0.00 O ATOM 546 CG2 THR A 39 2.968 12.449 2.432 1.00 0.00 C ATOM 0 H THR A 39 5.152 13.495 -0.273 1.00 0.00 H new ATOM 0 HA THR A 39 3.402 11.172 0.224 1.00 0.00 H new ATOM 0 HB THR A 39 1.715 13.076 0.822 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.820 14.930 1.736 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.451 13.056 3.175 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.558 11.439 2.439 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.031 12.410 2.671 1.00 0.00 H new ATOM 554 N SER A 40 2.029 11.551 -1.827 1.00 0.00 N ATOM 555 CA SER A 40 1.347 11.682 -3.109 1.00 0.00 C ATOM 556 C SER A 40 -0.148 11.421 -2.957 1.00 0.00 C ATOM 557 O SER A 40 -0.596 10.882 -1.945 1.00 0.00 O ATOM 558 CB SER A 40 1.945 10.713 -4.130 1.00 0.00 C ATOM 559 OG SER A 40 1.765 11.190 -5.452 1.00 0.00 O ATOM 0 H SER A 40 1.820 10.688 -1.324 1.00 0.00 H new ATOM 0 HA SER A 40 1.486 12.703 -3.464 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.008 10.579 -3.930 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.476 9.735 -4.026 1.00 0.00 H new ATOM 0 HG SER A 40 2.157 10.554 -6.086 1.00 0.00 H new ATOM 565 N TRP A 41 -0.915 11.807 -3.971 1.00 0.00 N ATOM 566 CA TRP A 41 -2.361 11.615 -3.951 1.00 0.00 C ATOM 567 C TRP A 41 -2.748 10.325 -4.667 1.00 0.00 C ATOM 568 O TRP A 41 -3.736 9.680 -4.313 1.00 0.00 O ATOM 569 CB TRP A 41 -3.063 12.806 -4.605 1.00 0.00 C ATOM 570 CG TRP A 41 -3.105 14.023 -3.732 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.646 15.271 -4.044 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.632 14.108 -2.404 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.856 16.127 -2.989 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.461 15.437 -1.971 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.234 13.190 -1.539 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.869 15.868 -0.712 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.639 13.620 -0.289 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.456 14.949 0.115 1.00 0.00 C ATOM 0 H TRP A 41 -0.560 12.254 -4.816 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.679 11.541 -2.911 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.553 13.053 -5.536 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.082 12.520 -4.866 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -2.186 15.545 -4.982 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.603 17.115 -2.967 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.380 12.164 -1.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.727 16.892 -0.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.105 12.919 0.388 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.784 15.254 1.098 1.00 0.00 H new ATOM 589 N LEU A 42 -1.965 9.954 -5.673 1.00 0.00 N ATOM 590 CA LEU A 42 -2.227 8.740 -6.439 1.00 0.00 C ATOM 591 C LEU A 42 -1.438 7.561 -5.877 1.00 0.00 C ATOM 592 O LEU A 42 -0.621 7.724 -4.970 1.00 0.00 O ATOM 593 CB LEU A 42 -1.868 8.953 -7.910 1.00 0.00 C ATOM 594 CG LEU A 42 -2.745 9.943 -8.678 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.004 10.483 -9.891 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.051 9.285 -9.098 1.00 0.00 C ATOM 0 H LEU A 42 -1.143 10.476 -5.978 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.290 8.513 -6.361 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.835 9.295 -7.965 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.912 7.989 -8.417 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.978 10.779 -8.019 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.644 11.186 -10.425 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.097 10.993 -9.566 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.739 9.658 -10.553 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.662 10.004 -9.643 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.838 8.430 -9.740 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.590 8.948 -8.212 1.00 0.00 H new ATOM 608 N ASP A 43 -1.685 6.376 -6.423 1.00 0.00 N ATOM 609 CA ASP A 43 -0.996 5.170 -5.979 1.00 0.00 C ATOM 610 C ASP A 43 0.274 4.940 -6.793 1.00 0.00 C ATOM 611 O ASP A 43 0.324 5.195 -7.996 1.00 0.00 O ATOM 612 CB ASP A 43 -1.919 3.957 -6.096 1.00 0.00 C ATOM 613 CG ASP A 43 -1.158 2.674 -6.368 1.00 0.00 C ATOM 614 OD1 ASP A 43 -0.933 2.357 -7.555 1.00 0.00 O ATOM 615 OD2 ASP A 43 -0.785 1.988 -5.393 1.00 0.00 O ATOM 0 H ASP A 43 -2.358 6.224 -7.174 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.717 5.304 -4.934 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.490 3.849 -5.174 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.637 4.127 -6.898 1.00 0.00 H new