USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 140 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 15 SER OG : rot 180:sc= 0.197 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= -0.444 (180deg=-0.474) USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= -0.559 (180deg=-0.781) USER MOD Single : A 27 GLN : amide:sc= -0.726 X(o=-0.73,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 6.125 4.543 -8.571 1.00 0.00 N ATOM 224 CA SER A 15 4.898 4.662 -9.445 1.00 0.00 C ATOM 225 C SER A 15 5.036 3.742 -10.669 1.00 0.00 C ATOM 226 O SER A 15 6.127 3.546 -11.178 1.00 0.00 O ATOM 227 CB SER A 15 4.723 6.111 -9.917 1.00 0.00 C ATOM 228 OG SER A 15 4.132 6.883 -8.878 1.00 0.00 O ATOM 0 HA SER A 15 4.025 4.366 -8.863 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.689 6.533 -10.193 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.096 6.141 -10.808 1.00 0.00 H new ATOM 0 HG SER A 15 4.022 7.809 -9.180 1.00 0.00 H new ATOM 234 N MET A 16 3.925 3.151 -11.109 1.00 0.00 N ATOM 235 CA MET A 16 3.896 2.179 -12.279 1.00 0.00 C ATOM 236 C MET A 16 4.367 0.793 -11.801 1.00 0.00 C ATOM 237 O MET A 16 3.695 -0.193 -12.054 1.00 0.00 O ATOM 238 CB MET A 16 4.730 2.675 -13.476 1.00 0.00 C ATOM 239 CG MET A 16 4.249 1.997 -14.765 1.00 0.00 C ATOM 240 SD MET A 16 4.613 3.064 -16.183 1.00 0.00 S ATOM 241 CE MET A 16 6.378 2.684 -16.318 1.00 0.00 C ATOM 0 H MET A 16 3.009 3.310 -10.690 1.00 0.00 H new ATOM 0 HA MET A 16 2.869 2.107 -12.638 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.640 3.757 -13.569 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.785 2.455 -13.311 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.742 1.032 -14.887 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.178 1.803 -14.708 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.809 3.246 -17.146 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.881 2.960 -15.391 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.508 1.617 -16.498 1.00 0.00 H new ATOM 251 N GLU A 17 5.420 0.723 -10.989 1.00 0.00 N ATOM 252 CA GLU A 17 5.783 -0.585 -10.353 1.00 0.00 C ATOM 253 C GLU A 17 4.667 -0.836 -9.311 1.00 0.00 C ATOM 254 O GLU A 17 4.434 -1.958 -8.892 1.00 0.00 O ATOM 255 CB GLU A 17 7.169 -0.590 -9.631 1.00 0.00 C ATOM 256 CG GLU A 17 8.041 0.647 -9.943 1.00 0.00 C ATOM 257 CD GLU A 17 8.522 0.621 -11.402 1.00 0.00 C ATOM 258 OE1 GLU A 17 9.393 -0.179 -11.706 1.00 0.00 O ATOM 259 OE2 GLU A 17 8.020 1.409 -12.188 1.00 0.00 O ATOM 0 H GLU A 17 6.027 1.507 -10.750 1.00 0.00 H new ATOM 0 HA GLU A 17 5.866 -1.351 -11.124 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.007 -0.646 -8.555 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.714 -1.489 -9.919 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.469 1.556 -9.760 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.900 0.671 -9.272 1.00 0.00 H new ATOM 266 N ARG A 18 3.960 0.239 -8.911 1.00 0.00 N ATOM 267 CA ARG A 18 2.869 0.146 -7.950 1.00 0.00 C ATOM 268 C ARG A 18 1.528 0.091 -8.684 1.00 0.00 C ATOM 269 O ARG A 18 1.138 -0.985 -9.051 1.00 0.00 O ATOM 270 CB ARG A 18 2.922 1.327 -6.979 1.00 0.00 C ATOM 271 CG ARG A 18 3.228 2.693 -7.585 1.00 0.00 C ATOM 272 CD ARG A 18 2.210 3.659 -6.976 1.00 0.00 C ATOM 273 NE ARG A 18 2.334 5.027 -7.555 1.00 0.00 N ATOM 274 CZ ARG A 18 1.320 5.581 -8.168 1.00 0.00 C ATOM 275 NH1 ARG A 18 0.948 5.149 -9.349 1.00 0.00 N ATOM 276 NH2 ARG A 18 0.681 6.571 -7.595 1.00 0.00 N ATOM 0 H ARG A 18 4.136 1.185 -9.248 1.00 0.00 H new ATOM 0 HA ARG A 18 2.976 -0.771 -7.371 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.963 1.389 -6.465 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.676 1.113 -6.222 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.247 3.003 -7.355 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.141 2.667 -8.671 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.202 3.281 -7.147 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.354 3.706 -5.897 1.00 0.00 H new ATOM 0 HE ARG A 18 3.215 5.534 -7.473 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.450 4.379 -9.792 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.157 5.583 -9.825 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.975 6.905 -6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.111 7.008 -8.067 1.00 0.00 H new ATOM 290 N VAL A 19 0.868 1.250 -8.910 1.00 0.00 N ATOM 291 CA VAL A 19 -0.453 1.409 -9.626 1.00 0.00 C ATOM 292 C VAL A 19 -1.501 0.345 -9.198 1.00 0.00 C ATOM 293 O VAL A 19 -2.446 0.677 -8.505 1.00 0.00 O ATOM 294 CB VAL A 19 -0.214 1.504 -11.165 1.00 0.00 C ATOM 295 CG1 VAL A 19 1.035 0.718 -11.538 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.414 0.978 -11.973 1.00 0.00 C ATOM 0 H VAL A 19 1.242 2.145 -8.593 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.909 2.351 -9.320 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.085 2.558 -11.413 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.200 0.786 -12.613 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.896 1.131 -11.012 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.905 -0.327 -11.256 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.201 1.064 -13.039 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.591 -0.068 -11.722 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.300 1.564 -11.731 1.00 0.00 H new ATOM 306 N GLU A 20 -1.281 -0.920 -9.508 1.00 0.00 N ATOM 307 CA GLU A 20 -2.186 -2.022 -9.005 1.00 0.00 C ATOM 308 C GLU A 20 -2.110 -1.986 -7.456 1.00 0.00 C ATOM 309 O GLU A 20 -3.068 -2.281 -6.768 1.00 0.00 O ATOM 310 CB GLU A 20 -1.680 -3.383 -9.509 1.00 0.00 C ATOM 311 CG GLU A 20 -2.335 -3.720 -10.857 1.00 0.00 C ATOM 312 CD GLU A 20 -3.711 -4.359 -10.627 1.00 0.00 C ATOM 313 OE1 GLU A 20 -4.669 -3.619 -10.470 1.00 0.00 O ATOM 314 OE2 GLU A 20 -3.781 -5.577 -10.603 1.00 0.00 O ATOM 0 H GLU A 20 -0.508 -1.240 -10.092 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.208 -1.882 -9.358 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.596 -3.360 -9.618 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.910 -4.159 -8.779 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.441 -2.815 -11.456 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.698 -4.402 -11.420 1.00 0.00 H new ATOM 321 N TRP A 21 -0.960 -1.545 -6.937 1.00 0.00 N ATOM 322 CA TRP A 21 -0.707 -1.353 -5.484 1.00 0.00 C ATOM 323 C TRP A 21 -1.781 -0.454 -4.897 1.00 0.00 C ATOM 324 O TRP A 21 -2.275 -0.691 -3.817 1.00 0.00 O ATOM 325 CB TRP A 21 0.682 -0.666 -5.408 1.00 0.00 C ATOM 326 CG TRP A 21 0.728 0.691 -4.709 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.423 1.894 -5.244 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.131 0.965 -3.373 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.714 2.877 -4.325 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.121 2.345 -3.136 1.00 0.00 C ATOM 331 CE3 TRP A 21 1.508 0.133 -2.384 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.499 2.874 -1.903 1.00 0.00 C ATOM 333 CZ3 TRP A 21 1.884 0.621 -1.138 1.00 0.00 C ATOM 334 CH2 TRP A 21 1.886 1.998 -0.889 1.00 0.00 C ATOM 0 H TRP A 21 -0.156 -1.304 -7.516 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.726 -2.288 -4.925 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.369 -1.339 -4.895 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.058 -0.541 -6.423 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.017 2.058 -6.231 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.635 3.877 -4.510 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.518 -0.932 -2.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.492 3.941 -1.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.176 -0.066 -0.358 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.184 2.378 0.077 1.00 0.00 H new ATOM 345 N LEU A 22 -2.085 0.607 -5.611 1.00 0.00 N ATOM 346 CA LEU A 22 -3.072 1.594 -5.142 1.00 0.00 C ATOM 347 C LEU A 22 -4.448 0.920 -5.013 1.00 0.00 C ATOM 348 O LEU A 22 -5.158 1.117 -4.040 1.00 0.00 O ATOM 349 CB LEU A 22 -3.137 2.774 -6.142 1.00 0.00 C ATOM 350 CG LEU A 22 -2.281 3.951 -5.661 1.00 0.00 C ATOM 351 CD1 LEU A 22 -2.162 4.985 -6.782 1.00 0.00 C ATOM 352 CD2 LEU A 22 -2.930 4.605 -4.436 1.00 0.00 C ATOM 0 H LEU A 22 -1.672 0.821 -6.519 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.776 1.978 -4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.791 2.444 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.171 3.097 -6.262 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.291 3.584 -5.390 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.553 5.823 -6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.693 4.526 -7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.155 5.344 -7.053 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.315 5.440 -4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.923 4.969 -4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.014 3.872 -3.634 1.00 0.00 H new ATOM 364 N ARG A 23 -4.787 0.097 -5.985 1.00 0.00 N ATOM 365 CA ARG A 23 -6.071 -0.666 -5.980 1.00 0.00 C ATOM 366 C ARG A 23 -6.055 -1.694 -4.816 1.00 0.00 C ATOM 367 O ARG A 23 -7.043 -1.861 -4.119 1.00 0.00 O ATOM 368 CB ARG A 23 -6.163 -1.376 -7.338 1.00 0.00 C ATOM 369 CG ARG A 23 -7.439 -2.215 -7.455 1.00 0.00 C ATOM 370 CD ARG A 23 -7.101 -3.574 -8.081 1.00 0.00 C ATOM 371 NE ARG A 23 -6.217 -4.361 -7.161 1.00 0.00 N ATOM 372 CZ ARG A 23 -5.341 -5.197 -7.653 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.744 -6.292 -8.252 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.063 -4.938 -7.543 1.00 0.00 N ATOM 0 H ARG A 23 -4.204 -0.078 -6.803 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.932 -0.014 -5.833 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.140 -0.636 -8.138 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.292 -2.018 -7.473 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.885 -2.357 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.175 -1.694 -8.067 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.018 -4.129 -8.280 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.603 -3.428 -9.039 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.299 -4.244 -6.151 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.741 -6.491 -8.334 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.060 -6.944 -8.636 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.754 -4.086 -7.075 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.376 -5.588 -7.926 1.00 0.00 H new ATOM 388 N LYS A 24 -4.925 -2.360 -4.601 1.00 0.00 N ATOM 389 CA LYS A 24 -4.800 -3.362 -3.484 1.00 0.00 C ATOM 390 C LYS A 24 -4.641 -2.662 -2.113 1.00 0.00 C ATOM 391 O LYS A 24 -4.924 -3.266 -1.096 1.00 0.00 O ATOM 392 CB LYS A 24 -3.584 -4.266 -3.742 1.00 0.00 C ATOM 393 CG LYS A 24 -4.040 -5.563 -4.425 1.00 0.00 C ATOM 394 CD LYS A 24 -3.800 -6.758 -3.497 1.00 0.00 C ATOM 395 CE LYS A 24 -4.957 -6.901 -2.494 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.478 -6.589 -1.113 1.00 0.00 N ATOM 0 H LYS A 24 -4.080 -2.245 -5.161 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.712 -3.958 -3.457 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.860 -3.748 -4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.083 -4.495 -2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.098 -5.497 -4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.495 -5.702 -5.359 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.706 -7.670 -4.086 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.860 -6.627 -2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.770 -6.228 -2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.356 -7.915 -2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.237 -6.786 -0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.651 -7.179 -0.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.213 -5.585 -1.056 1.00 0.00 H new ATOM 410 N LYS A 25 -4.200 -1.401 -2.079 1.00 0.00 N ATOM 411 CA LYS A 25 -4.027 -0.648 -0.777 1.00 0.00 C ATOM 412 C LYS A 25 -5.357 -0.616 0.000 1.00 0.00 C ATOM 413 O LYS A 25 -5.364 -0.760 1.211 1.00 0.00 O ATOM 414 CB LYS A 25 -3.573 0.794 -1.060 1.00 0.00 C ATOM 415 CG LYS A 25 -2.040 0.882 -1.030 1.00 0.00 C ATOM 416 CD LYS A 25 -1.609 2.154 -0.287 1.00 0.00 C ATOM 417 CE LYS A 25 -1.664 3.366 -1.233 1.00 0.00 C ATOM 418 NZ LYS A 25 -3.008 4.022 -1.158 1.00 0.00 N ATOM 0 H LYS A 25 -3.953 -0.864 -2.910 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.272 -1.158 -0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.944 1.116 -2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.998 1.469 -0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.625 0.003 -0.537 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.647 0.892 -2.047 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.261 2.322 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.598 2.032 0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.887 4.081 -0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.464 3.047 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.967 4.952 -1.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.712 3.426 -1.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.280 4.144 -0.162 1.00 0.00 H new ATOM 432 N LEU A 26 -6.480 -0.473 -0.698 1.00 0.00 N ATOM 433 CA LEU A 26 -7.832 -0.488 -0.020 1.00 0.00 C ATOM 434 C LEU A 26 -8.034 -1.872 0.637 1.00 0.00 C ATOM 435 O LEU A 26 -8.557 -1.978 1.733 1.00 0.00 O ATOM 436 CB LEU A 26 -8.968 -0.271 -1.047 1.00 0.00 C ATOM 437 CG LEU A 26 -8.703 0.961 -1.929 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.696 0.977 -3.094 1.00 0.00 C ATOM 439 CD2 LEU A 26 -8.868 2.244 -1.105 1.00 0.00 C ATOM 0 H LEU A 26 -6.514 -0.347 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.863 0.313 0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -9.065 -1.156 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.915 -0.147 -0.522 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.684 0.910 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.509 1.850 -3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.574 0.072 -3.688 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.713 1.021 -2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.678 3.110 -1.739 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.884 2.297 -0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.159 2.238 -0.277 1.00 0.00 H new ATOM 451 N GLN A 27 -7.591 -2.920 -0.045 1.00 0.00 N ATOM 452 CA GLN A 27 -7.702 -4.328 0.475 1.00 0.00 C ATOM 453 C GLN A 27 -6.552 -4.654 1.477 1.00 0.00 C ATOM 454 O GLN A 27 -6.546 -5.723 2.065 1.00 0.00 O ATOM 455 CB GLN A 27 -7.635 -5.305 -0.717 1.00 0.00 C ATOM 456 CG GLN A 27 -8.637 -4.893 -1.815 1.00 0.00 C ATOM 457 CD GLN A 27 -8.306 -5.624 -3.123 1.00 0.00 C ATOM 458 OE1 GLN A 27 -8.359 -6.835 -3.188 1.00 0.00 O ATOM 459 NE2 GLN A 27 -7.959 -4.935 -4.178 1.00 0.00 N ATOM 0 H GLN A 27 -7.148 -2.850 -0.961 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.650 -4.431 1.003 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.625 -5.319 -1.126 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.855 -6.317 -0.377 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.653 -5.132 -1.501 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.597 -3.815 -1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.913 -3.917 -4.130 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.735 -5.415 -5.050 1.00 0.00 H new ATOM 468 N ASP A 28 -5.596 -3.746 1.678 1.00 0.00 N ATOM 469 CA ASP A 28 -4.462 -3.982 2.643 1.00 0.00 C ATOM 470 C ASP A 28 -4.587 -3.064 3.893 1.00 0.00 C ATOM 471 O ASP A 28 -3.815 -3.204 4.828 1.00 0.00 O ATOM 472 CB ASP A 28 -3.122 -3.680 1.941 1.00 0.00 C ATOM 473 CG ASP A 28 -2.734 -4.818 0.987 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.734 -5.960 1.416 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.425 -4.525 -0.158 1.00 0.00 O ATOM 0 H ASP A 28 -5.562 -2.844 1.204 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.502 -5.023 2.965 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.201 -2.745 1.386 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.339 -3.543 2.687 1.00 0.00 H new ATOM 480 N VAL A 29 -5.530 -2.121 3.913 1.00 0.00 N ATOM 481 CA VAL A 29 -5.680 -1.189 5.084 1.00 0.00 C ATOM 482 C VAL A 29 -7.113 -1.272 5.660 1.00 0.00 C ATOM 483 O VAL A 29 -7.281 -1.748 6.765 1.00 0.00 O ATOM 484 CB VAL A 29 -5.368 0.231 4.600 1.00 0.00 C ATOM 485 CG1 VAL A 29 -5.519 1.231 5.749 1.00 0.00 C ATOM 486 CG2 VAL A 29 -3.930 0.276 4.063 1.00 0.00 C ATOM 0 H VAL A 29 -6.199 -1.966 3.159 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.992 -1.469 5.881 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.068 0.500 3.809 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.294 2.235 5.389 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.541 1.201 6.125 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.829 0.970 6.552 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.702 1.284 3.717 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.236 -0.001 4.857 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.829 -0.424 3.233 1.00 0.00 H new