USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0381 K(o=-0.038,f=-1.2) USER MOD Single : A 19 GLN : amide:sc= -0.515 K(o=-0.51,f=-4.3!) USER MOD Single : A 20 LYS NZ :NH3+ -127:sc= -0.11 (180deg=-0.705) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0374 (180deg=-0.258) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.568 3.314 1.827 1.00 0.00 N ATOM 198 CA ALA A 15 -3.868 2.559 0.793 1.00 0.00 C ATOM 199 C ALA A 15 -3.030 3.484 -0.079 1.00 0.00 C ATOM 200 O ALA A 15 -1.856 3.231 -0.326 1.00 0.00 O ATOM 201 CB ALA A 15 -4.859 1.777 -0.058 1.00 0.00 C ATOM 0 HA ALA A 15 -3.197 1.852 1.282 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.320 1.220 -0.824 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.413 1.083 0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.555 2.468 -0.534 1.00 0.00 H new ATOM 207 N SER A 16 -3.653 4.548 -0.557 1.00 0.00 N ATOM 208 CA SER A 16 -2.964 5.524 -1.390 1.00 0.00 C ATOM 209 C SER A 16 -1.843 6.207 -0.614 1.00 0.00 C ATOM 210 O SER A 16 -0.792 6.527 -1.168 1.00 0.00 O ATOM 211 CB SER A 16 -3.950 6.572 -1.904 1.00 0.00 C ATOM 212 OG SER A 16 -4.602 7.229 -0.831 1.00 0.00 O ATOM 0 H SER A 16 -4.636 4.760 -0.383 1.00 0.00 H new ATOM 0 HA SER A 16 -2.528 4.996 -2.238 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.422 7.304 -2.515 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.690 6.095 -2.546 1.00 0.00 H new ATOM 0 HG SER A 16 -5.226 7.896 -1.186 1.00 0.00 H new ATOM 218 N ASN A 17 -2.083 6.419 0.673 1.00 0.00 N ATOM 219 CA ASN A 17 -1.126 7.091 1.549 1.00 0.00 C ATOM 220 C ASN A 17 0.134 6.259 1.781 1.00 0.00 C ATOM 221 O ASN A 17 1.245 6.788 1.749 1.00 0.00 O ATOM 222 CB ASN A 17 -1.791 7.408 2.888 1.00 0.00 C ATOM 223 CG ASN A 17 -2.771 8.561 2.791 1.00 0.00 C ATOM 224 OD1 ASN A 17 -2.610 9.462 1.967 1.00 0.00 O ATOM 225 ND2 ASN A 17 -3.796 8.539 3.636 1.00 0.00 N ATOM 0 H ASN A 17 -2.943 6.132 1.140 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.819 8.012 1.054 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.312 6.522 3.250 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.023 7.649 3.623 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.488 9.288 3.618 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.891 7.773 4.303 1.00 0.00 H new ATOM 232 N VAL A 18 -0.037 4.964 2.019 1.00 0.00 N ATOM 233 CA VAL A 18 1.095 4.079 2.263 1.00 0.00 C ATOM 234 C VAL A 18 2.000 3.977 1.038 1.00 0.00 C ATOM 235 O VAL A 18 3.201 3.737 1.166 1.00 0.00 O ATOM 236 CB VAL A 18 0.642 2.671 2.693 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.131 2.733 4.001 1.00 0.00 C ATOM 238 CG2 VAL A 18 -0.187 2.009 1.609 1.00 0.00 C ATOM 0 H VAL A 18 -0.947 4.504 2.048 1.00 0.00 H new ATOM 0 HA VAL A 18 1.662 4.522 3.082 1.00 0.00 H new ATOM 0 HB VAL A 18 1.533 2.064 2.850 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.442 1.728 4.288 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.506 3.152 4.780 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.011 3.363 3.874 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.493 1.017 1.940 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.072 2.613 1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.407 1.921 0.699 1.00 0.00 H new ATOM 248 N GLN A 19 1.421 4.155 -0.147 1.00 0.00 N ATOM 249 CA GLN A 19 2.176 4.077 -1.394 1.00 0.00 C ATOM 250 C GLN A 19 3.383 5.008 -1.366 1.00 0.00 C ATOM 251 O GLN A 19 4.474 4.637 -1.799 1.00 0.00 O ATOM 252 CB GLN A 19 1.278 4.453 -2.568 1.00 0.00 C ATOM 253 CG GLN A 19 0.092 3.521 -2.758 1.00 0.00 C ATOM 254 CD GLN A 19 0.483 2.188 -3.366 1.00 0.00 C ATOM 255 OE1 GLN A 19 1.603 1.710 -3.180 1.00 0.00 O ATOM 256 NE2 GLN A 19 -0.443 1.577 -4.096 1.00 0.00 N ATOM 0 H GLN A 19 0.428 4.355 -0.269 1.00 0.00 H new ATOM 0 HA GLN A 19 2.530 3.052 -1.510 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.910 5.468 -2.421 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.873 4.459 -3.481 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.387 3.349 -1.794 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.645 4.005 -3.398 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.358 2.009 -4.224 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.239 0.676 -4.528 1.00 0.00 H new ATOM 265 N LYS A 20 3.179 6.218 -0.857 1.00 0.00 N ATOM 266 CA LYS A 20 4.254 7.200 -0.764 1.00 0.00 C ATOM 267 C LYS A 20 5.342 6.670 0.142 1.00 0.00 C ATOM 268 O LYS A 20 6.523 6.650 -0.203 1.00 0.00 O ATOM 269 CB LYS A 20 3.741 8.516 -0.181 1.00 0.00 C ATOM 270 CG LYS A 20 2.712 9.215 -1.039 1.00 0.00 C ATOM 271 CD LYS A 20 1.350 8.553 -0.943 1.00 0.00 C ATOM 272 CE LYS A 20 0.253 9.457 -1.468 1.00 0.00 C ATOM 273 NZ LYS A 20 0.154 10.722 -0.688 1.00 0.00 N ATOM 0 H LYS A 20 2.279 6.543 -0.502 1.00 0.00 H new ATOM 0 HA LYS A 20 4.640 7.378 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.308 8.321 0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.587 9.187 -0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.631 10.258 -0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.044 9.214 -2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.357 7.621 -1.509 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.143 8.294 0.095 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.445 9.690 -2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.701 8.931 -1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.826 10.855 -0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.786 10.672 0.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.432 11.523 -1.290 1.00 0.00 H new ATOM 287 N LYS A 21 4.905 6.248 1.312 1.00 0.00 N ATOM 288 CA LYS A 21 5.797 5.702 2.324 1.00 0.00 C ATOM 289 C LYS A 21 6.585 4.511 1.783 1.00 0.00 C ATOM 290 O LYS A 21 7.712 4.261 2.207 1.00 0.00 O ATOM 291 CB LYS A 21 4.999 5.283 3.554 1.00 0.00 C ATOM 292 CG LYS A 21 4.615 6.441 4.464 1.00 0.00 C ATOM 293 CD LYS A 21 3.593 7.359 3.811 1.00 0.00 C ATOM 294 CE LYS A 21 3.199 8.501 4.733 1.00 0.00 C ATOM 295 NZ LYS A 21 2.233 9.432 4.086 1.00 0.00 N ATOM 0 H LYS A 21 3.924 6.272 1.591 1.00 0.00 H new ATOM 0 HA LYS A 21 6.507 6.480 2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.092 4.772 3.230 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.584 4.563 4.126 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.209 6.051 5.397 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.507 7.013 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.004 7.763 2.886 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.706 6.785 3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.758 8.096 5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.091 9.052 5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.990 10.196 4.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.663 9.839 3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.370 8.912 3.826 1.00 0.00 H new ATOM 309 N LEU A 22 5.981 3.771 0.861 1.00 0.00 N ATOM 310 CA LEU A 22 6.640 2.616 0.263 1.00 0.00 C ATOM 311 C LEU A 22 7.491 3.055 -0.917 1.00 0.00 C ATOM 312 O LEU A 22 8.415 2.354 -1.330 1.00 0.00 O ATOM 313 CB LEU A 22 5.610 1.583 -0.191 1.00 0.00 C ATOM 314 CG LEU A 22 4.755 0.998 0.929 1.00 0.00 C ATOM 315 CD1 LEU A 22 3.704 0.056 0.363 1.00 0.00 C ATOM 316 CD2 LEU A 22 5.629 0.274 1.946 1.00 0.00 C ATOM 0 H LEU A 22 5.039 3.949 0.512 1.00 0.00 H new ATOM 0 HA LEU A 22 7.282 2.157 1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.953 2.045 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.131 0.769 -0.695 1.00 0.00 H new ATOM 0 HG LEU A 22 4.245 1.818 1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.104 -0.351 1.177 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.059 0.602 -0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.195 -0.759 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.002 -0.137 2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.167 -0.535 1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.344 0.975 2.376 1.00 0.00 H new ATOM 328 N THR A 23 7.165 4.223 -1.454 1.00 0.00 N ATOM 329 CA THR A 23 7.897 4.773 -2.586 1.00 0.00 C ATOM 330 C THR A 23 9.316 5.154 -2.174 1.00 0.00 C ATOM 331 O THR A 23 10.257 5.002 -2.953 1.00 0.00 O ATOM 332 CB THR A 23 7.164 5.992 -3.196 1.00 0.00 C ATOM 333 OG1 THR A 23 6.995 5.803 -4.605 1.00 0.00 O ATOM 334 CG2 THR A 23 7.916 7.294 -2.949 1.00 0.00 C ATOM 0 H THR A 23 6.398 4.808 -1.123 1.00 0.00 H new ATOM 0 HA THR A 23 7.951 4.000 -3.352 1.00 0.00 H new ATOM 0 HB THR A 23 6.193 6.067 -2.707 1.00 0.00 H new ATOM 0 HG1 THR A 23 6.529 6.577 -4.985 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.365 8.122 -3.394 1.00 0.00 H new ATOM 0 HG22 THR A 23 8.015 7.459 -1.876 1.00 0.00 H new ATOM 0 HG23 THR A 23 8.907 7.233 -3.400 1.00 0.00 H new ATOM 342 N ARG A 24 9.466 5.650 -0.946 1.00 0.00 N ATOM 343 CA ARG A 24 10.780 6.034 -0.447 1.00 0.00 C ATOM 344 C ARG A 24 11.648 4.796 -0.269 1.00 0.00 C ATOM 345 O ARG A 24 12.867 4.847 -0.428 1.00 0.00 O ATOM 346 CB ARG A 24 10.667 6.800 0.870 1.00 0.00 C ATOM 347 CG ARG A 24 10.219 5.951 2.041 1.00 0.00 C ATOM 348 CD ARG A 24 10.483 6.662 3.352 1.00 0.00 C ATOM 349 NE ARG A 24 10.156 5.831 4.507 1.00 0.00 N ATOM 350 CZ ARG A 24 10.239 6.252 5.766 1.00 0.00 C ATOM 351 NH1 ARG A 24 10.635 7.489 6.032 1.00 0.00 N ATOM 352 NH2 ARG A 24 9.925 5.433 6.761 1.00 0.00 N ATOM 0 H ARG A 24 8.701 5.793 -0.287 1.00 0.00 H new ATOM 0 HA ARG A 24 11.246 6.695 -1.178 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.635 7.243 1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.963 7.622 0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.156 5.730 1.950 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.746 4.997 2.027 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.533 6.952 3.401 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.897 7.580 3.390 1.00 0.00 H new ATOM 0 HE ARG A 24 9.846 4.874 4.339 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.877 8.122 5.270 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.697 7.808 6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.620 4.481 6.561 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.989 5.756 7.727 1.00 0.00 H new ATOM 366 N ALA A 25 11.001 3.682 0.067 1.00 0.00 N ATOM 367 CA ALA A 25 11.696 2.417 0.252 1.00 0.00 C ATOM 368 C ALA A 25 12.429 2.033 -1.026 1.00 0.00 C ATOM 369 O ALA A 25 13.583 1.607 -0.991 1.00 0.00 O ATOM 370 CB ALA A 25 10.714 1.325 0.651 1.00 0.00 C ATOM 0 H ALA A 25 9.993 3.633 0.216 1.00 0.00 H new ATOM 0 HA ALA A 25 12.426 2.531 1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.250 0.385 0.785 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.224 1.600 1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.964 1.206 -0.131 1.00 0.00 H new ATOM 376 N GLN A 26 11.741 2.188 -2.154 1.00 0.00 N ATOM 377 CA GLN A 26 12.318 1.875 -3.455 1.00 0.00 C ATOM 378 C GLN A 26 13.544 2.742 -3.715 1.00 0.00 C ATOM 379 O GLN A 26 14.557 2.269 -4.227 1.00 0.00 O ATOM 380 CB GLN A 26 11.281 2.087 -4.559 1.00 0.00 C ATOM 381 CG GLN A 26 10.029 1.243 -4.386 1.00 0.00 C ATOM 382 CD GLN A 26 9.000 1.495 -5.472 1.00 0.00 C ATOM 383 OE1 GLN A 26 9.345 1.823 -6.606 1.00 0.00 O ATOM 384 NE2 GLN A 26 7.726 1.346 -5.125 1.00 0.00 N ATOM 0 H GLN A 26 10.781 2.530 -2.191 1.00 0.00 H new ATOM 0 HA GLN A 26 12.624 0.829 -3.455 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.999 3.140 -4.584 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.735 1.855 -5.522 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.303 0.188 -4.389 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.584 1.454 -3.413 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.486 1.072 -4.172 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.989 1.505 -5.811 1.00 0.00 H new ATOM 393 N GLU A 27 13.439 4.020 -3.375 1.00 0.00 N ATOM 394 CA GLU A 27 14.547 4.947 -3.564 1.00 0.00 C ATOM 395 C GLU A 27 15.722 4.574 -2.668 1.00 0.00 C ATOM 396 O GLU A 27 16.875 4.828 -3.010 1.00 0.00 O ATOM 397 CB GLU A 27 14.109 6.383 -3.279 1.00 0.00 C ATOM 398 CG GLU A 27 12.879 6.815 -4.061 1.00 0.00 C ATOM 399 CD GLU A 27 12.439 8.226 -3.723 1.00 0.00 C ATOM 400 OE1 GLU A 27 12.955 9.175 -4.350 1.00 0.00 O ATOM 401 OE2 GLU A 27 11.582 8.383 -2.830 1.00 0.00 O ATOM 0 H GLU A 27 12.602 4.437 -2.969 1.00 0.00 H new ATOM 0 HA GLU A 27 14.865 4.879 -4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.905 6.486 -2.213 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.933 7.058 -3.513 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.090 6.750 -5.128 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.061 6.124 -3.855 1.00 0.00 H new ATOM 408 N LYS A 28 15.425 3.994 -1.510 1.00 0.00 N ATOM 409 CA LYS A 28 16.469 3.595 -0.577 1.00 0.00 C ATOM 410 C LYS A 28 17.188 2.329 -1.035 1.00 0.00 C ATOM 411 O LYS A 28 18.412 2.240 -0.948 1.00 0.00 O ATOM 412 CB LYS A 28 15.895 3.386 0.822 1.00 0.00 C ATOM 413 CG LYS A 28 16.955 3.028 1.846 1.00 0.00 C ATOM 414 CD LYS A 28 16.399 3.044 3.260 1.00 0.00 C ATOM 415 CE LYS A 28 17.468 2.691 4.281 1.00 0.00 C ATOM 416 NZ LYS A 28 18.605 3.651 4.248 1.00 0.00 N ATOM 0 H LYS A 28 14.475 3.791 -1.198 1.00 0.00 H new ATOM 0 HA LYS A 28 17.197 4.406 -0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.383 4.294 1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.147 2.594 0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.356 2.039 1.624 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.784 3.732 1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.994 4.031 3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.574 2.336 3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.029 2.683 5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.837 1.684 4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 19.180 3.537 5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 19.193 3.465 3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.238 4.623 4.204 1.00 0.00 H new ATOM 430 N VAL A 29 16.429 1.345 -1.512 1.00 0.00 N ATOM 431 CA VAL A 29 17.021 0.089 -1.959 1.00 0.00 C ATOM 432 C VAL A 29 17.965 0.302 -3.137 1.00 0.00 C ATOM 433 O VAL A 29 19.018 -0.324 -3.208 1.00 0.00 O ATOM 434 CB VAL A 29 15.953 -0.960 -2.333 1.00 0.00 C ATOM 435 CG1 VAL A 29 15.160 -1.370 -1.104 1.00 0.00 C ATOM 436 CG2 VAL A 29 15.027 -0.435 -3.417 1.00 0.00 C ATOM 0 H VAL A 29 15.414 1.393 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 29 17.592 -0.294 -1.113 1.00 0.00 H new ATOM 0 HB VAL A 29 16.464 -1.839 -2.726 1.00 0.00 H new ATOM 0 HG11 VAL A 29 14.411 -2.110 -1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 29 15.834 -1.799 -0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 29 14.665 -0.495 -0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 29 14.285 -1.195 -3.661 1.00 0.00 H new ATOM 0 HG22 VAL A 29 14.523 0.464 -3.061 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.608 -0.197 -4.308 1.00 0.00 H new ATOM 446 N LEU A 30 17.592 1.182 -4.063 1.00 0.00 N ATOM 447 CA LEU A 30 18.443 1.454 -5.215 1.00 0.00 C ATOM 448 C LEU A 30 19.771 2.053 -4.761 1.00 0.00 C ATOM 449 O LEU A 30 20.795 1.887 -5.422 1.00 0.00 O ATOM 450 CB LEU A 30 17.737 2.375 -6.224 1.00 0.00 C ATOM 451 CG LEU A 30 17.557 3.830 -5.789 1.00 0.00 C ATOM 452 CD1 LEU A 30 18.807 4.643 -6.089 1.00 0.00 C ATOM 453 CD2 LEU A 30 16.346 4.448 -6.474 1.00 0.00 C ATOM 0 H LEU A 30 16.720 1.711 -4.039 1.00 0.00 H new ATOM 0 HA LEU A 30 18.645 0.510 -5.721 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.303 2.362 -7.156 1.00 0.00 H new ATOM 0 HB3 LEU A 30 16.754 1.957 -6.442 1.00 0.00 H new ATOM 0 HG LEU A 30 17.390 3.843 -4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 30 18.655 5.674 -5.771 1.00 0.00 H new ATOM 0 HD12 LEU A 30 19.655 4.219 -5.551 1.00 0.00 H new ATOM 0 HD13 LEU A 30 19.008 4.619 -7.160 1.00 0.00 H new ATOM 0 HD21 LEU A 30 16.235 5.483 -6.152 1.00 0.00 H new ATOM 0 HD22 LEU A 30 16.484 4.417 -7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 30 15.451 3.886 -6.207 1.00 0.00 H new ATOM 465 N GLN A 31 19.748 2.743 -3.620 1.00 0.00 N ATOM 466 CA GLN A 31 20.953 3.362 -3.076 1.00 0.00 C ATOM 467 C GLN A 31 22.017 2.312 -2.774 1.00 0.00 C ATOM 468 O GLN A 31 23.214 2.598 -2.821 1.00 0.00 O ATOM 469 CB GLN A 31 20.629 4.162 -1.809 1.00 0.00 C ATOM 470 CG GLN A 31 19.892 5.463 -2.083 1.00 0.00 C ATOM 471 CD GLN A 31 19.628 6.266 -0.824 1.00 0.00 C ATOM 472 OE1 GLN A 31 19.450 5.576 0.299 1.00 0.00 O flip ATOM 473 NE2 GLN A 31 19.580 7.496 -0.857 1.00 0.00 N flip ATOM 0 H GLN A 31 18.909 2.886 -3.057 1.00 0.00 H new ATOM 0 HA GLN A 31 21.345 4.045 -3.830 1.00 0.00 H new ATOM 0 HB2 GLN A 31 20.025 3.545 -1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 31 21.557 4.384 -1.282 1.00 0.00 H new ATOM 0 HG2 GLN A 31 20.476 6.067 -2.778 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.944 5.242 -2.573 1.00 0.00 H new ATOM 0 HE21 GLN A 31 19.722 7.988 -1.739 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.398 8.022 -0.002 1.00 0.00 H new ATOM 482 N LYS A 32 21.576 1.096 -2.464 1.00 0.00 N ATOM 483 CA LYS A 32 22.499 0.007 -2.164 1.00 0.00 C ATOM 484 C LYS A 32 23.161 -0.491 -3.446 1.00 0.00 C ATOM 485 O LYS A 32 24.248 -1.068 -3.415 1.00 0.00 O ATOM 486 CB LYS A 32 21.763 -1.139 -1.456 1.00 0.00 C ATOM 487 CG LYS A 32 21.162 -2.171 -2.401 1.00 0.00 C ATOM 488 CD LYS A 32 20.130 -3.046 -1.701 1.00 0.00 C ATOM 489 CE LYS A 32 20.756 -3.880 -0.593 1.00 0.00 C ATOM 490 NZ LYS A 32 19.756 -4.768 0.063 1.00 0.00 N ATOM 0 H LYS A 32 20.590 0.841 -2.414 1.00 0.00 H new ATOM 0 HA LYS A 32 23.275 0.380 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 32 22.457 -1.641 -0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 32 20.968 -0.720 -0.840 1.00 0.00 H new ATOM 0 HG2 LYS A 32 20.695 -1.663 -3.245 1.00 0.00 H new ATOM 0 HG3 LYS A 32 21.956 -2.799 -2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 32 19.344 -2.417 -1.283 1.00 0.00 H new ATOM 0 HD3 LYS A 32 19.658 -3.705 -2.430 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.564 -4.485 -1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 32 21.200 -3.220 0.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 20.220 -5.320 0.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 18.998 -4.190 0.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 19.350 -5.415 -0.643 1.00 0.00 H new ATOM 504 N LEU A 33 22.490 -0.260 -4.572 1.00 0.00 N ATOM 505 CA LEU A 33 23.003 -0.671 -5.875 1.00 0.00 C ATOM 506 C LEU A 33 24.009 0.346 -6.400 1.00 0.00 C ATOM 507 O LEU A 33 25.173 0.023 -6.637 1.00 0.00 O ATOM 508 CB LEU A 33 21.856 -0.816 -6.880 1.00 0.00 C ATOM 509 CG LEU A 33 20.589 -1.477 -6.340 1.00 0.00 C ATOM 510 CD1 LEU A 33 19.514 -1.529 -7.416 1.00 0.00 C ATOM 511 CD2 LEU A 33 20.890 -2.876 -5.821 1.00 0.00 C ATOM 0 H LEU A 33 21.586 0.212 -4.607 1.00 0.00 H new ATOM 0 HA LEU A 33 23.499 -1.634 -5.754 1.00 0.00 H new ATOM 0 HB2 LEU A 33 21.597 0.174 -7.255 1.00 0.00 H new ATOM 0 HB3 LEU A 33 22.213 -1.396 -7.731 1.00 0.00 H new ATOM 0 HG LEU A 33 20.219 -0.876 -5.509 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.619 -2.003 -7.013 1.00 0.00 H new ATOM 0 HD12 LEU A 33 19.274 -0.516 -7.740 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.878 -2.105 -8.267 1.00 0.00 H new ATOM 0 HD21 LEU A 33 19.974 -3.328 -5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 33 21.287 -3.487 -6.631 1.00 0.00 H new ATOM 0 HD23 LEU A 33 21.625 -2.816 -5.018 1.00 0.00 H new ATOM 523 N TYR A 34 23.545 1.579 -6.580 1.00 0.00 N ATOM 524 CA TYR A 34 24.390 2.655 -7.081 1.00 0.00 C ATOM 525 C TYR A 34 25.353 3.140 -6.002 1.00 0.00 C ATOM 526 O TYR A 34 24.966 4.034 -5.221 1.00 0.00 O ATOM 527 CB TYR A 34 23.524 3.818 -7.572 1.00 0.00 C ATOM 528 CG TYR A 34 22.519 3.422 -8.632 1.00 0.00 C ATOM 529 CD1 TYR A 34 22.852 3.464 -9.980 1.00 0.00 C ATOM 530 CD2 TYR A 34 21.236 3.007 -8.285 1.00 0.00 C ATOM 531 CE1 TYR A 34 21.937 3.106 -10.952 1.00 0.00 C ATOM 532 CE2 TYR A 34 20.318 2.647 -9.253 1.00 0.00 C ATOM 533 CZ TYR A 34 20.673 2.698 -10.584 1.00 0.00 C ATOM 534 OH TYR A 34 19.761 2.340 -11.550 1.00 0.00 O ATOM 535 OXT TYR A 34 26.487 2.620 -5.947 1.00 0.00 O ATOM 0 H TYR A 34 22.583 1.857 -6.385 1.00 0.00 H new ATOM 0 HA TYR A 34 24.977 2.268 -7.914 1.00 0.00 H new ATOM 0 HB2 TYR A 34 22.993 4.248 -6.723 1.00 0.00 H new ATOM 0 HB3 TYR A 34 24.172 4.599 -7.971 1.00 0.00 H new ATOM 0 HD1 TYR A 34 23.842 3.781 -10.273 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.954 2.966 -7.243 1.00 0.00 H new ATOM 0 HE1 TYR A 34 22.211 3.146 -11.996 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.327 2.327 -8.968 1.00 0.00 H new ATOM 0 HH TYR A 34 18.919 2.076 -11.123 1.00 0.00 H new