USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 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 90:sc= 0.691 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 0.696 USER MOD Set 2.1: A 18 ASN : amide:sc= -3.08! C(o=-16!,f=-17!) USER MOD Set 2.2: A 35 ASN : amide:sc= -13.2! C(o=-16!,f=-12!) 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 180:sc= 0.0575 USER MOD Single : A 26 ASN : amide:sc= -0.146 K(o=-0.15,f=-1.7!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.36 X(o=-1.4,f=-1.3) USER MOD Single : A 37 LYS NZ :NH3+ -162:sc= -0.698 (180deg=-1.19) USER MOD Single : A 39 THR OG1 : rot 35:sc= 0.00965 USER MOD Single : A 40 SER OG : rot 180:sc=-0.00893 USER MOD ----------------------------------------------------------------- ATOM 157 N LEU A 15 0.819 -3.070 -1.704 1.00 0.00 N ATOM 158 CA LEU A 15 1.816 -2.029 -1.486 1.00 0.00 C ATOM 159 C LEU A 15 3.086 -2.610 -0.873 1.00 0.00 C ATOM 160 O LEU A 15 3.065 -3.644 -0.205 1.00 0.00 O ATOM 161 CB LEU A 15 1.252 -0.936 -0.576 1.00 0.00 C ATOM 162 CG LEU A 15 0.288 0.053 -1.233 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.727 0.562 -0.221 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.055 1.213 -1.852 1.00 0.00 C ATOM 0 HA LEU A 15 2.067 -1.594 -2.454 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.738 -1.415 0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.086 -0.375 -0.156 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.250 -0.466 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.404 1.264 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.298 -0.278 0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.207 1.064 0.595 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.354 1.907 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.620 1.731 -1.077 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.742 0.833 -2.608 1.00 0.00 H new ATOM 176 N PRO A 16 4.220 -1.931 -1.102 1.00 0.00 N ATOM 177 CA PRO A 16 5.520 -2.360 -0.579 1.00 0.00 C ATOM 178 C PRO A 16 5.616 -2.203 0.935 1.00 0.00 C ATOM 179 O PRO A 16 4.609 -2.002 1.612 1.00 0.00 O ATOM 180 CB PRO A 16 6.510 -1.425 -1.278 1.00 0.00 C ATOM 181 CG PRO A 16 5.715 -0.209 -1.606 1.00 0.00 C ATOM 182 CD PRO A 16 4.319 -0.690 -1.890 1.00 0.00 C ATOM 0 HA PRO A 16 5.706 -3.417 -0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.353 -1.184 -0.630 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.921 -1.884 -2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.723 0.498 -0.776 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.132 0.309 -2.470 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.571 0.042 -1.583 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.166 -0.876 -2.953 1.00 0.00 H new ATOM 190 N GLU A 17 6.835 -2.295 1.458 1.00 0.00 N ATOM 191 CA GLU A 17 7.061 -2.163 2.893 1.00 0.00 C ATOM 192 C GLU A 17 7.538 -0.756 3.241 1.00 0.00 C ATOM 193 O GLU A 17 7.522 -0.353 4.403 1.00 0.00 O ATOM 194 CB GLU A 17 8.088 -3.193 3.366 1.00 0.00 C ATOM 195 CG GLU A 17 9.430 -3.084 2.661 1.00 0.00 C ATOM 196 CD GLU A 17 10.408 -4.158 3.098 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.659 -4.272 4.316 1.00 0.00 O ATOM 198 OE2 GLU A 17 10.922 -4.884 2.222 1.00 0.00 O ATOM 0 H GLU A 17 7.680 -2.460 0.911 1.00 0.00 H new ATOM 0 HA GLU A 17 6.115 -2.344 3.403 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.240 -3.075 4.439 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.685 -4.194 3.209 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.277 -3.154 1.584 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.861 -2.103 2.859 1.00 0.00 H new ATOM 205 N ASN A 18 7.964 -0.013 2.224 1.00 0.00 N ATOM 206 CA ASN A 18 8.447 1.349 2.422 1.00 0.00 C ATOM 207 C ASN A 18 7.358 2.365 2.093 1.00 0.00 C ATOM 208 O ASN A 18 7.647 3.522 1.785 1.00 0.00 O ATOM 209 CB ASN A 18 9.680 1.606 1.553 1.00 0.00 C ATOM 210 CG ASN A 18 9.606 0.890 0.218 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.376 -0.318 0.161 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.802 1.634 -0.864 1.00 0.00 N ATOM 0 H ASN A 18 7.984 -0.331 1.255 1.00 0.00 H new ATOM 0 HA ASN A 18 8.720 1.463 3.471 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.784 2.678 1.382 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.572 1.281 2.088 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.765 1.207 -1.790 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.990 2.632 -0.769 1.00 0.00 H new ATOM 219 N TRP A 19 6.106 1.926 2.160 1.00 0.00 N ATOM 220 CA TRP A 19 4.974 2.798 1.870 1.00 0.00 C ATOM 221 C TRP A 19 3.859 2.601 2.892 1.00 0.00 C ATOM 222 O TRP A 19 3.791 1.568 3.556 1.00 0.00 O ATOM 223 CB TRP A 19 4.444 2.528 0.461 1.00 0.00 C ATOM 224 CG TRP A 19 5.337 3.056 -0.621 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.602 2.635 -0.918 1.00 0.00 C ATOM 226 CD2 TRP A 19 5.034 4.105 -1.547 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.103 3.358 -1.973 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.160 4.266 -2.378 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.920 4.922 -1.757 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.202 5.211 -3.399 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.963 5.860 -2.771 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.098 5.998 -3.582 1.00 0.00 C ATOM 0 H TRP A 19 5.849 0.972 2.413 1.00 0.00 H new ATOM 0 HA TRP A 19 5.318 3.831 1.930 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.319 1.453 0.327 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.457 2.979 0.359 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.131 1.849 -0.399 1.00 0.00 H new ATOM 0 HE1 TRP A 19 8.027 3.238 -2.388 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.041 4.822 -1.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 7.076 5.319 -4.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.108 6.497 -2.941 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.101 6.740 -4.367 1.00 0.00 H new ATOM 243 N GLU A 20 2.988 3.598 3.011 1.00 0.00 N ATOM 244 CA GLU A 20 1.877 3.533 3.953 1.00 0.00 C ATOM 245 C GLU A 20 0.714 4.401 3.484 1.00 0.00 C ATOM 246 O GLU A 20 0.840 5.621 3.378 1.00 0.00 O ATOM 247 CB GLU A 20 2.333 3.978 5.345 1.00 0.00 C ATOM 248 CG GLU A 20 1.567 3.315 6.477 1.00 0.00 C ATOM 249 CD GLU A 20 2.370 3.244 7.761 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.518 2.756 7.717 1.00 0.00 O ATOM 251 OE2 GLU A 20 1.849 3.677 8.811 1.00 0.00 O ATOM 0 H GLU A 20 3.030 4.460 2.467 1.00 0.00 H new ATOM 0 HA GLU A 20 1.537 2.499 4.004 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.395 3.758 5.458 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.221 5.059 5.426 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.645 3.867 6.659 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.281 2.307 6.176 1.00 0.00 H new ATOM 258 N MET A 21 -0.418 3.764 3.204 1.00 0.00 N ATOM 259 CA MET A 21 -1.604 4.478 2.747 1.00 0.00 C ATOM 260 C MET A 21 -2.476 4.895 3.927 1.00 0.00 C ATOM 261 O MET A 21 -2.965 4.051 4.678 1.00 0.00 O ATOM 262 CB MET A 21 -2.411 3.606 1.784 1.00 0.00 C ATOM 263 CG MET A 21 -3.621 4.312 1.193 1.00 0.00 C ATOM 264 SD MET A 21 -4.302 3.445 -0.234 1.00 0.00 S ATOM 265 CE MET A 21 -5.224 2.138 0.572 1.00 0.00 C ATOM 0 H MET A 21 -0.539 2.754 3.286 1.00 0.00 H new ATOM 0 HA MET A 21 -1.277 5.377 2.224 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.761 3.277 0.973 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.744 2.711 2.309 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.392 4.406 1.958 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.339 5.323 0.899 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.705 1.514 -0.181 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.545 1.529 1.169 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.984 2.575 1.220 1.00 0.00 H new ATOM 275 N ALA A 22 -2.667 6.200 4.084 1.00 0.00 N ATOM 276 CA ALA A 22 -3.482 6.728 5.172 1.00 0.00 C ATOM 277 C ALA A 22 -4.321 7.913 4.704 1.00 0.00 C ATOM 278 O ALA A 22 -4.022 8.533 3.684 1.00 0.00 O ATOM 279 CB ALA A 22 -2.600 7.133 6.343 1.00 0.00 C ATOM 0 H ALA A 22 -2.269 6.912 3.472 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.162 5.941 5.499 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.221 7.525 7.148 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.049 6.264 6.701 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.897 7.901 6.020 1.00 0.00 H new ATOM 285 N TYR A 23 -5.371 8.221 5.456 1.00 0.00 N ATOM 286 CA TYR A 23 -6.255 9.329 5.117 1.00 0.00 C ATOM 287 C TYR A 23 -6.013 10.521 6.039 1.00 0.00 C ATOM 288 O TYR A 23 -5.762 10.357 7.233 1.00 0.00 O ATOM 289 CB TYR A 23 -7.717 8.889 5.207 1.00 0.00 C ATOM 290 CG TYR A 23 -8.035 7.669 4.372 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.405 6.455 4.614 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.964 7.731 3.342 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.691 5.337 3.854 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.258 6.618 2.577 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.619 5.424 2.837 1.00 0.00 C ATOM 296 OH TYR A 23 -8.907 4.314 2.077 1.00 0.00 O ATOM 0 H TYR A 23 -5.631 7.719 6.305 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.037 9.634 4.094 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.961 8.680 6.248 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.356 9.713 4.889 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.679 6.384 5.410 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.465 8.665 3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.191 4.401 4.055 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.984 6.683 1.780 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.582 4.544 1.405 1.00 0.00 H new ATOM 306 N THR A 24 -6.093 11.722 5.476 1.00 0.00 N ATOM 307 CA THR A 24 -5.882 12.942 6.245 1.00 0.00 C ATOM 308 C THR A 24 -7.072 13.232 7.152 1.00 0.00 C ATOM 309 O THR A 24 -8.195 12.814 6.870 1.00 0.00 O ATOM 310 CB THR A 24 -5.647 14.154 5.323 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.837 14.445 4.583 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.499 13.887 4.361 1.00 0.00 C ATOM 0 H THR A 24 -6.302 11.876 4.490 1.00 0.00 H new ATOM 0 HA THR A 24 -4.993 12.781 6.855 1.00 0.00 H new ATOM 0 HB THR A 24 -5.388 15.011 5.945 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.680 15.218 4.001 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.352 14.756 3.720 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.587 13.695 4.927 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.734 13.019 3.746 1.00 0.00 H new ATOM 320 N GLU A 25 -6.819 13.951 8.241 1.00 0.00 N ATOM 321 CA GLU A 25 -7.871 14.296 9.190 1.00 0.00 C ATOM 322 C GLU A 25 -9.189 14.562 8.467 1.00 0.00 C ATOM 323 O GLU A 25 -10.228 14.009 8.826 1.00 0.00 O ATOM 324 CB GLU A 25 -7.469 15.525 10.007 1.00 0.00 C ATOM 325 CG GLU A 25 -6.167 15.349 10.770 1.00 0.00 C ATOM 326 CD GLU A 25 -6.170 14.115 11.651 1.00 0.00 C ATOM 327 OE1 GLU A 25 -7.260 13.713 12.108 1.00 0.00 O ATOM 328 OE2 GLU A 25 -5.080 13.550 11.884 1.00 0.00 O ATOM 0 H GLU A 25 -5.895 14.306 8.488 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.009 13.450 9.864 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.376 16.381 9.338 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.266 15.758 10.713 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.341 15.283 10.062 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.989 16.230 11.386 1.00 0.00 H new ATOM 335 N ASN A 26 -9.137 15.413 7.448 1.00 0.00 N ATOM 336 CA ASN A 26 -10.326 15.753 6.675 1.00 0.00 C ATOM 337 C ASN A 26 -11.013 14.496 6.151 1.00 0.00 C ATOM 338 O ASN A 26 -12.239 14.390 6.175 1.00 0.00 O ATOM 339 CB ASN A 26 -9.956 16.670 5.507 1.00 0.00 C ATOM 340 CG ASN A 26 -11.085 17.608 5.127 1.00 0.00 C ATOM 341 OD1 ASN A 26 -11.903 17.985 5.967 1.00 0.00 O ATOM 342 ND2 ASN A 26 -11.136 17.989 3.856 1.00 0.00 N ATOM 0 H ASN A 26 -8.285 15.880 7.138 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.019 16.276 7.334 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.076 17.255 5.773 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.686 16.062 4.643 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.874 18.619 3.542 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.437 17.652 3.194 1.00 0.00 H new ATOM 349 N GLY A 27 -10.214 13.545 5.678 1.00 0.00 N ATOM 350 CA GLY A 27 -10.762 12.307 5.156 1.00 0.00 C ATOM 351 C GLY A 27 -10.297 12.017 3.742 1.00 0.00 C ATOM 352 O GLY A 27 -10.970 11.310 2.994 1.00 0.00 O ATOM 0 H GLY A 27 -9.197 13.610 5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.472 11.482 5.807 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.851 12.359 5.174 1.00 0.00 H new ATOM 356 N GLU A 28 -9.143 12.567 3.376 1.00 0.00 N ATOM 357 CA GLU A 28 -8.591 12.366 2.042 1.00 0.00 C ATOM 358 C GLU A 28 -7.535 11.263 2.051 1.00 0.00 C ATOM 359 O GLU A 28 -6.561 11.327 2.801 1.00 0.00 O ATOM 360 CB GLU A 28 -7.980 13.667 1.517 1.00 0.00 C ATOM 361 CG GLU A 28 -8.952 14.835 1.509 1.00 0.00 C ATOM 362 CD GLU A 28 -9.729 14.939 0.211 1.00 0.00 C ATOM 363 OE1 GLU A 28 -9.223 14.455 -0.823 1.00 0.00 O ATOM 364 OE2 GLU A 28 -10.842 15.505 0.229 1.00 0.00 O ATOM 0 H GLU A 28 -8.573 13.155 3.984 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.404 12.063 1.382 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.117 13.927 2.130 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.613 13.503 0.504 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.651 14.727 2.339 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.402 15.762 1.674 1.00 0.00 H new ATOM 371 N VAL A 29 -7.737 10.252 1.212 1.00 0.00 N ATOM 372 CA VAL A 29 -6.804 9.136 1.122 1.00 0.00 C ATOM 373 C VAL A 29 -5.517 9.551 0.418 1.00 0.00 C ATOM 374 O VAL A 29 -5.551 10.196 -0.631 1.00 0.00 O ATOM 375 CB VAL A 29 -7.426 7.944 0.370 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.474 8.221 -1.125 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.649 6.668 0.660 1.00 0.00 C ATOM 0 H VAL A 29 -8.539 10.183 0.585 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.574 8.832 2.143 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.449 7.808 0.722 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.916 7.368 -1.639 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.077 9.110 -1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.463 8.384 -1.497 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.102 5.836 0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.615 6.790 0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.673 6.463 1.730 1.00 0.00 H new ATOM 387 N TYR A 30 -4.384 9.176 1.000 1.00 0.00 N ATOM 388 CA TYR A 30 -3.084 9.510 0.430 1.00 0.00 C ATOM 389 C TYR A 30 -2.091 8.369 0.630 1.00 0.00 C ATOM 390 O TYR A 30 -2.362 7.416 1.360 1.00 0.00 O ATOM 391 CB TYR A 30 -2.540 10.792 1.064 1.00 0.00 C ATOM 392 CG TYR A 30 -2.323 10.684 2.556 1.00 0.00 C ATOM 393 CD1 TYR A 30 -1.142 10.165 3.071 1.00 0.00 C ATOM 394 CD2 TYR A 30 -3.300 11.101 3.452 1.00 0.00 C ATOM 395 CE1 TYR A 30 -0.940 10.064 4.434 1.00 0.00 C ATOM 396 CE2 TYR A 30 -3.106 11.006 4.816 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.925 10.486 5.302 1.00 0.00 C ATOM 398 OH TYR A 30 -1.728 10.388 6.661 1.00 0.00 O ATOM 0 H TYR A 30 -4.339 8.640 1.867 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.215 9.669 -0.640 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.596 11.052 0.586 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.234 11.609 0.864 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -0.368 9.835 2.394 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -4.227 11.506 3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.016 9.657 4.817 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.875 11.337 5.498 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.517 10.729 7.131 1.00 0.00 H new ATOM 408 N PHE A 31 -0.939 8.475 -0.024 1.00 0.00 N ATOM 409 CA PHE A 31 0.096 7.453 0.080 1.00 0.00 C ATOM 410 C PHE A 31 1.386 8.041 0.644 1.00 0.00 C ATOM 411 O PHE A 31 1.868 9.072 0.173 1.00 0.00 O ATOM 412 CB PHE A 31 0.363 6.826 -1.290 1.00 0.00 C ATOM 413 CG PHE A 31 -0.774 5.986 -1.797 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.803 6.558 -2.527 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.813 4.624 -1.544 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.851 5.787 -2.995 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.859 3.848 -2.009 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.878 4.431 -2.736 1.00 0.00 C ATOM 0 H PHE A 31 -0.699 9.258 -0.632 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.258 6.680 0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.568 7.619 -2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.260 6.210 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.786 7.618 -2.733 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.017 4.163 -0.977 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.648 6.245 -3.563 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.879 2.788 -1.804 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.695 3.827 -3.102 1.00 0.00 H new ATOM 428 N ILE A 32 1.939 7.379 1.654 1.00 0.00 N ATOM 429 CA ILE A 32 3.173 7.835 2.282 1.00 0.00 C ATOM 430 C ILE A 32 4.375 7.053 1.763 1.00 0.00 C ATOM 431 O ILE A 32 4.441 5.832 1.900 1.00 0.00 O ATOM 432 CB ILE A 32 3.109 7.699 3.814 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.352 8.881 4.422 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.511 7.605 4.397 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.238 10.064 4.745 1.00 0.00 C ATOM 0 H ILE A 32 1.552 6.525 2.055 1.00 0.00 H new ATOM 0 HA ILE A 32 3.288 8.888 2.024 1.00 0.00 H new ATOM 0 HB ILE A 32 2.572 6.783 4.060 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.574 9.199 3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.852 8.552 5.333 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.449 7.509 5.481 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.019 6.733 3.984 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.071 8.505 4.144 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.634 10.865 5.173 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.001 9.762 5.462 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.718 10.419 3.833 1.00 0.00 H new ATOM 447 N ASP A 33 5.325 7.766 1.167 1.00 0.00 N ATOM 448 CA ASP A 33 6.527 7.140 0.630 1.00 0.00 C ATOM 449 C ASP A 33 7.732 7.421 1.523 1.00 0.00 C ATOM 450 O ASP A 33 8.317 8.503 1.473 1.00 0.00 O ATOM 451 CB ASP A 33 6.800 7.644 -0.788 1.00 0.00 C ATOM 452 CG ASP A 33 8.115 7.132 -1.342 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.141 7.250 -0.639 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.118 6.612 -2.477 1.00 0.00 O ATOM 0 H ASP A 33 5.285 8.778 1.044 1.00 0.00 H new ATOM 0 HA ASP A 33 6.363 6.063 0.600 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.987 7.332 -1.444 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.809 8.734 -0.787 1.00 0.00 H new ATOM 459 N HIS A 34 8.096 6.439 2.342 1.00 0.00 N ATOM 460 CA HIS A 34 9.231 6.581 3.248 1.00 0.00 C ATOM 461 C HIS A 34 10.548 6.555 2.477 1.00 0.00 C ATOM 462 O HIS A 34 11.426 7.386 2.702 1.00 0.00 O ATOM 463 CB HIS A 34 9.217 5.466 4.294 1.00 0.00 C ATOM 464 CG HIS A 34 8.012 5.493 5.182 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.057 5.895 6.500 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.722 5.167 4.934 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.847 5.813 7.025 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.019 5.374 6.095 1.00 0.00 N ATOM 0 H HIS A 34 7.622 5.537 2.397 1.00 0.00 H new ATOM 0 HA HIS A 34 9.144 7.544 3.752 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.263 4.502 3.786 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.113 5.545 4.909 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.320 4.810 3.997 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.581 6.063 8.042 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.019 5.215 6.219 1.00 0.00 H new ATOM 476 N ASN A 35 10.677 5.594 1.567 1.00 0.00 N ATOM 477 CA ASN A 35 11.887 5.460 0.765 1.00 0.00 C ATOM 478 C ASN A 35 12.433 6.828 0.370 1.00 0.00 C ATOM 479 O ASN A 35 13.640 7.003 0.202 1.00 0.00 O ATOM 480 CB ASN A 35 11.602 4.630 -0.489 1.00 0.00 C ATOM 481 CG ASN A 35 10.330 5.063 -1.192 1.00 0.00 C ATOM 482 OD1 ASN A 35 10.372 5.811 -2.170 1.00 0.00 O ATOM 483 ND2 ASN A 35 9.191 4.594 -0.696 1.00 0.00 N ATOM 0 H ASN A 35 9.959 4.898 1.367 1.00 0.00 H new ATOM 0 HA ASN A 35 12.638 4.950 1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.442 4.717 -1.178 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.522 3.578 -0.215 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.303 4.851 -1.127 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.204 3.977 0.116 1.00 0.00 H new ATOM 490 N THR A 36 11.535 7.798 0.223 1.00 0.00 N ATOM 491 CA THR A 36 11.925 9.151 -0.153 1.00 0.00 C ATOM 492 C THR A 36 11.278 10.184 0.762 1.00 0.00 C ATOM 493 O THR A 36 11.455 11.388 0.579 1.00 0.00 O ATOM 494 CB THR A 36 11.541 9.462 -1.612 1.00 0.00 C ATOM 495 OG1 THR A 36 10.116 9.518 -1.742 1.00 0.00 O ATOM 496 CG2 THR A 36 12.100 8.408 -2.556 1.00 0.00 C ATOM 0 H THR A 36 10.532 7.671 0.359 1.00 0.00 H new ATOM 0 HA THR A 36 13.009 9.207 -0.051 1.00 0.00 H new ATOM 0 HB THR A 36 11.968 10.429 -1.878 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.809 10.435 -1.582 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.816 8.649 -3.580 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.187 8.388 -2.476 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.699 7.431 -2.289 1.00 0.00 H new ATOM 504 N LYS A 37 10.529 9.706 1.750 1.00 0.00 N ATOM 505 CA LYS A 37 9.857 10.587 2.697 1.00 0.00 C ATOM 506 C LYS A 37 9.001 11.618 1.967 1.00 0.00 C ATOM 507 O LYS A 37 9.076 12.815 2.249 1.00 0.00 O ATOM 508 CB LYS A 37 10.883 11.296 3.583 1.00 0.00 C ATOM 509 CG LYS A 37 11.769 10.344 4.368 1.00 0.00 C ATOM 510 CD LYS A 37 13.026 9.986 3.595 1.00 0.00 C ATOM 511 CE LYS A 37 14.159 10.956 3.892 1.00 0.00 C ATOM 512 NZ LYS A 37 13.902 12.304 3.313 1.00 0.00 N ATOM 0 H LYS A 37 10.372 8.712 1.916 1.00 0.00 H new ATOM 0 HA LYS A 37 9.206 9.977 3.323 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.511 11.933 2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.359 11.950 4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.043 10.801 5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.213 9.436 4.600 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.336 8.973 3.852 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.811 9.992 2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 37 14.289 11.043 4.971 1.00 0.00 H new ATOM 0 HE3 LYS A 37 15.091 10.560 3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.794 12.836 3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.507 12.201 2.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.226 12.817 3.914 1.00 0.00 H new ATOM 526 N THR A 38 8.187 11.147 1.028 1.00 0.00 N ATOM 527 CA THR A 38 7.317 12.028 0.258 1.00 0.00 C ATOM 528 C THR A 38 5.862 11.583 0.353 1.00 0.00 C ATOM 529 O THR A 38 5.569 10.470 0.791 1.00 0.00 O ATOM 530 CB THR A 38 7.733 12.073 -1.224 1.00 0.00 C ATOM 531 OG1 THR A 38 9.154 12.213 -1.330 1.00 0.00 O ATOM 532 CG2 THR A 38 7.050 13.226 -1.943 1.00 0.00 C ATOM 0 H THR A 38 8.112 10.160 0.782 1.00 0.00 H new ATOM 0 HA THR A 38 7.418 13.025 0.686 1.00 0.00 H new ATOM 0 HB THR A 38 7.424 11.139 -1.694 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.411 12.239 -2.275 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.359 13.237 -2.988 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.969 13.101 -1.886 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.332 14.167 -1.471 1.00 0.00 H new ATOM 540 N THR A 39 4.952 12.459 -0.062 1.00 0.00 N ATOM 541 CA THR A 39 3.527 12.157 -0.024 1.00 0.00 C ATOM 542 C THR A 39 2.874 12.414 -1.378 1.00 0.00 C ATOM 543 O THR A 39 3.032 13.487 -1.960 1.00 0.00 O ATOM 544 CB THR A 39 2.804 12.992 1.049 1.00 0.00 C ATOM 545 OG1 THR A 39 3.253 14.351 0.997 1.00 0.00 O ATOM 546 CG2 THR A 39 3.055 12.423 2.437 1.00 0.00 C ATOM 0 H THR A 39 5.177 13.384 -0.428 1.00 0.00 H new ATOM 0 HA THR A 39 3.435 11.100 0.226 1.00 0.00 H new ATOM 0 HB THR A 39 1.734 12.955 0.846 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.441 14.598 0.067 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.534 13.029 3.178 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.686 11.398 2.482 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.125 12.433 2.646 1.00 0.00 H new ATOM 554 N SER A 40 2.139 11.423 -1.873 1.00 0.00 N ATOM 555 CA SER A 40 1.464 11.542 -3.160 1.00 0.00 C ATOM 556 C SER A 40 -0.046 11.394 -2.997 1.00 0.00 C ATOM 557 O SER A 40 -0.527 10.933 -1.962 1.00 0.00 O ATOM 558 CB SER A 40 1.989 10.486 -4.134 1.00 0.00 C ATOM 559 OG SER A 40 1.538 10.739 -5.453 1.00 0.00 O ATOM 0 H SER A 40 1.996 10.529 -1.403 1.00 0.00 H new ATOM 0 HA SER A 40 1.673 12.533 -3.562 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.079 10.479 -4.114 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.658 9.497 -3.816 1.00 0.00 H new ATOM 0 HG SER A 40 1.889 10.051 -6.056 1.00 0.00 H new ATOM 565 N TRP A 41 -0.786 11.788 -4.027 1.00 0.00 N ATOM 566 CA TRP A 41 -2.242 11.700 -3.999 1.00 0.00 C ATOM 567 C TRP A 41 -2.723 10.419 -4.671 1.00 0.00 C ATOM 568 O TRP A 41 -3.751 9.855 -4.293 1.00 0.00 O ATOM 569 CB TRP A 41 -2.860 12.916 -4.690 1.00 0.00 C ATOM 570 CG TRP A 41 -2.900 14.137 -3.821 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.344 15.354 -4.092 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.527 14.256 -2.539 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.588 16.224 -3.056 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.313 15.575 -2.092 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.251 13.379 -1.727 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.795 16.033 -0.869 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.729 13.835 -0.513 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.500 15.152 -0.094 1.00 0.00 C ATOM 0 H TRP A 41 -0.403 12.171 -4.891 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.560 11.683 -2.957 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.291 13.140 -5.593 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -3.874 12.670 -5.005 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.793 15.598 -4.989 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.279 17.195 -3.012 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.434 12.362 -2.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.619 17.048 -0.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.288 13.165 0.123 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.887 15.479 0.860 1.00 0.00 H new ATOM 589 N LEU A 42 -1.974 9.963 -5.669 1.00 0.00 N ATOM 590 CA LEU A 42 -2.324 8.746 -6.395 1.00 0.00 C ATOM 591 C LEU A 42 -1.612 7.535 -5.802 1.00 0.00 C ATOM 592 O LEU A 42 -0.839 7.660 -4.851 1.00 0.00 O ATOM 593 CB LEU A 42 -1.964 8.890 -7.875 1.00 0.00 C ATOM 594 CG LEU A 42 -2.843 9.840 -8.690 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.145 10.236 -9.982 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.191 9.198 -8.984 1.00 0.00 C ATOM 0 H LEU A 42 -1.121 10.417 -5.994 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.399 8.593 -6.302 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.931 9.232 -7.946 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.005 7.903 -8.336 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.013 10.742 -8.102 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.785 10.912 -10.549 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.205 10.736 -9.749 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.944 9.344 -10.575 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.804 9.888 -9.565 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.041 8.280 -9.552 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.696 8.966 -8.046 1.00 0.00 H new ATOM 608 N ASP A 43 -1.875 6.364 -6.371 1.00 0.00 N ATOM 609 CA ASP A 43 -1.257 5.129 -5.901 1.00 0.00 C ATOM 610 C ASP A 43 0.059 4.870 -6.628 1.00 0.00 C ATOM 611 O ASP A 43 0.199 5.133 -7.822 1.00 0.00 O ATOM 612 CB ASP A 43 -2.207 3.948 -6.104 1.00 0.00 C ATOM 613 CG ASP A 43 -1.470 2.645 -6.341 1.00 0.00 C ATOM 614 OD1 ASP A 43 -1.169 1.946 -5.351 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.192 2.325 -7.516 1.00 0.00 O ATOM 0 H ASP A 43 -2.512 6.244 -7.158 1.00 0.00 H new ATOM 0 HA ASP A 43 -1.049 5.238 -4.837 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.847 3.846 -5.228 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.859 4.152 -6.953 1.00 0.00 H new