USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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 29 GLN : amide:sc= -0.872 K(o=-1.3,f=-0.17) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.402 K(o=-1.3,f=-0.17) USER MOD Single : A 13 HIS : no HE2:sc= 0.258 K(o=0.26,f=-1.1) USER MOD Single : A 21 MET CE :methyl 169:sc= -2.27 (180deg=-3.03) USER MOD Single : A 26 GLN : amide:sc= -0.136 K(o=-0.14,f=-1.4) USER MOD Single : A 32 HIS : no HD1:sc= -0.391 X(o=-0.39,f=-0.23) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.148 10.652 -12.382 1.00 0.48 N ATOM 187 CA HIS A 13 -1.105 11.223 -11.548 1.00 0.48 C ATOM 188 C HIS A 13 -1.351 10.931 -10.063 1.00 0.54 C ATOM 189 O HIS A 13 -0.398 10.789 -9.297 1.00 0.87 O ATOM 190 CB HIS A 13 -0.943 12.717 -11.838 1.00 0.45 C ATOM 191 CG HIS A 13 0.465 13.179 -11.567 1.00 0.80 C ATOM 192 ND1 HIS A 13 1.182 12.951 -10.413 1.00 2.24 N ATOM 193 CD2 HIS A 13 1.299 13.794 -12.461 1.00 1.90 C ATOM 194 CE1 HIS A 13 2.419 13.441 -10.606 1.00 2.08 C ATOM 195 NE2 HIS A 13 2.538 13.962 -11.838 1.00 1.73 N ATOM 0 HA HIS A 13 -0.159 10.743 -11.799 1.00 0.48 H new ATOM 0 HB2 HIS A 13 -1.200 12.917 -12.878 1.00 0.45 H new ATOM 0 HB3 HIS A 13 -1.639 13.286 -11.223 1.00 0.45 H new ATOM 0 HD1 HIS A 13 0.838 12.495 -9.568 1.00 2.24 H new ATOM 0 HD2 HIS A 13 1.045 14.095 -13.467 1.00 1.90 H new ATOM 0 HE1 HIS A 13 3.209 13.419 -9.870 1.00 2.08 H new ATOM 203 N LEU A 14 -2.617 10.832 -9.647 1.00 0.39 N ATOM 204 CA LEU A 14 -2.992 10.580 -8.258 1.00 0.38 C ATOM 205 C LEU A 14 -3.093 9.091 -7.938 1.00 0.39 C ATOM 206 O LEU A 14 -3.229 8.733 -6.770 1.00 0.39 O ATOM 207 CB LEU A 14 -4.318 11.275 -7.924 1.00 0.48 C ATOM 208 CG LEU A 14 -4.280 12.795 -8.144 1.00 1.89 C ATOM 209 CD1 LEU A 14 -5.646 13.386 -7.789 1.00 2.88 C ATOM 210 CD2 LEU A 14 -3.201 13.470 -7.292 1.00 2.96 C ATOM 0 H LEU A 14 -3.416 10.926 -10.274 1.00 0.39 H new ATOM 0 HA LEU A 14 -2.196 10.994 -7.639 1.00 0.38 H new ATOM 0 HB2 LEU A 14 -5.110 10.846 -8.538 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -4.575 11.072 -6.884 1.00 0.48 H new ATOM 0 HG LEU A 14 -4.040 12.978 -9.192 1.00 1.89 H new ATOM 0 HD11 LEU A 14 -5.627 14.465 -7.943 1.00 2.88 H new ATOM 0 HD12 LEU A 14 -6.411 12.942 -8.426 1.00 2.88 H new ATOM 0 HD13 LEU A 14 -5.875 13.172 -6.745 1.00 2.88 H new ATOM 0 HD21 LEU A 14 -3.209 14.544 -7.479 1.00 2.96 H new ATOM 0 HD22 LEU A 14 -3.401 13.284 -6.237 1.00 2.96 H new ATOM 0 HD23 LEU A 14 -2.224 13.064 -7.553 1.00 2.96 H new ATOM 235 N ARG A 16 -0.589 7.367 -8.114 1.00 0.38 N ATOM 236 CA ARG A 16 0.621 7.261 -7.318 1.00 0.35 C ATOM 237 C ARG A 16 0.404 7.703 -5.865 1.00 0.33 C ATOM 238 O ARG A 16 1.364 7.847 -5.123 1.00 0.63 O ATOM 239 CB ARG A 16 1.777 8.002 -7.999 1.00 0.50 C ATOM 240 CG ARG A 16 1.897 7.644 -9.491 1.00 1.54 C ATOM 241 CD ARG A 16 2.013 6.133 -9.748 1.00 0.63 C ATOM 242 NE ARG A 16 3.292 5.589 -9.267 1.00 1.64 N ATOM 243 CZ ARG A 16 4.443 5.613 -9.953 1.00 2.49 C ATOM 244 NH1 ARG A 16 4.489 6.172 -11.164 1.00 3.15 N ATOM 245 NH2 ARG A 16 5.546 5.079 -9.426 1.00 3.60 N ATOM 0 HA ARG A 16 0.896 6.208 -7.261 1.00 0.35 H new ATOM 0 HB2 ARG A 16 1.629 9.077 -7.896 1.00 0.50 H new ATOM 0 HB3 ARG A 16 2.711 7.759 -7.492 1.00 0.50 H new ATOM 0 HG2 ARG A 16 1.026 8.029 -10.021 1.00 1.54 H new ATOM 0 HG3 ARG A 16 2.771 8.144 -9.908 1.00 1.54 H new ATOM 0 HD2 ARG A 16 1.190 5.617 -9.253 1.00 0.63 H new ATOM 0 HD3 ARG A 16 1.915 5.938 -10.816 1.00 0.63 H new ATOM 0 HE ARG A 16 3.304 5.161 -8.341 1.00 1.64 H new ATOM 0 HH11 ARG A 16 3.647 6.582 -11.569 1.00 3.15 H new ATOM 0 HH12 ARG A 16 5.366 6.189 -11.685 1.00 3.15 H new ATOM 0 HH21 ARG A 16 5.514 4.652 -8.500 1.00 3.60 H new ATOM 0 HH22 ARG A 16 6.422 5.098 -9.949 1.00 3.60 H new ATOM 259 N GLU A 17 -0.853 7.846 -5.447 1.00 0.24 N ATOM 260 CA GLU A 17 -1.312 8.041 -4.090 1.00 0.29 C ATOM 261 C GLU A 17 -2.240 6.871 -3.758 1.00 0.32 C ATOM 262 O GLU A 17 -1.953 6.008 -2.937 1.00 0.35 O ATOM 263 CB GLU A 17 -1.998 9.403 -3.975 1.00 0.44 C ATOM 264 CG GLU A 17 -1.471 10.206 -2.784 1.00 0.60 C ATOM 265 CD GLU A 17 -2.211 11.539 -2.647 1.00 1.57 C ATOM 266 OE1 GLU A 17 -2.297 12.256 -3.670 1.00 2.23 O ATOM 267 OE2 GLU A 17 -2.685 11.818 -1.524 1.00 3.15 O ATOM 0 H GLU A 17 -1.630 7.826 -6.107 1.00 0.24 H new ATOM 0 HA GLU A 17 -0.492 8.051 -3.372 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -1.840 9.968 -4.893 1.00 0.44 H new ATOM 0 HB3 GLU A 17 -3.074 9.261 -3.870 1.00 0.44 H new ATOM 0 HG2 GLU A 17 -1.589 9.625 -1.869 1.00 0.60 H new ATOM 0 HG3 GLU A 17 -0.404 10.390 -2.909 1.00 0.60 H new ATOM 274 N VAL A 18 -3.344 6.751 -4.478 1.00 0.38 N ATOM 275 CA VAL A 18 -4.391 5.822 -4.046 1.00 0.47 C ATOM 276 C VAL A 18 -4.039 4.372 -4.388 1.00 0.46 C ATOM 277 O VAL A 18 -4.737 3.454 -3.968 1.00 0.53 O ATOM 278 CB VAL A 18 -5.765 6.238 -4.624 1.00 0.58 C ATOM 279 CG1 VAL A 18 -6.390 5.283 -5.657 1.00 0.66 C ATOM 280 CG2 VAL A 18 -6.772 6.360 -3.483 1.00 0.69 C ATOM 0 H VAL A 18 -3.541 7.264 -5.337 1.00 0.38 H new ATOM 0 HA VAL A 18 -4.460 5.876 -2.960 1.00 0.47 H new ATOM 0 HB VAL A 18 -5.559 7.174 -5.144 1.00 0.58 H new ATOM 0 HG11 VAL A 18 -7.349 5.682 -5.988 1.00 0.66 H new ATOM 0 HG12 VAL A 18 -5.723 5.186 -6.513 1.00 0.66 H new ATOM 0 HG13 VAL A 18 -6.541 4.304 -5.202 1.00 0.66 H new ATOM 0 HG21 VAL A 18 -7.742 6.653 -3.884 1.00 0.69 H new ATOM 0 HG22 VAL A 18 -6.864 5.400 -2.975 1.00 0.69 H new ATOM 0 HG23 VAL A 18 -6.429 7.114 -2.775 1.00 0.69 H new ATOM 290 N LEU A 19 -2.949 4.151 -5.122 1.00 0.40 N ATOM 291 CA LEU A 19 -2.460 2.843 -5.494 1.00 0.43 C ATOM 292 C LEU A 19 -1.030 2.648 -5.011 1.00 0.34 C ATOM 293 O LEU A 19 -0.694 1.567 -4.552 1.00 0.37 O ATOM 294 CB LEU A 19 -2.624 2.668 -7.005 1.00 0.54 C ATOM 295 CG LEU A 19 -2.534 1.202 -7.440 1.00 0.61 C ATOM 296 CD1 LEU A 19 -3.489 0.951 -8.607 1.00 0.76 C ATOM 297 CD2 LEU A 19 -1.112 0.860 -7.892 1.00 0.69 C ATOM 0 H LEU A 19 -2.369 4.910 -5.481 1.00 0.40 H new ATOM 0 HA LEU A 19 -3.043 2.061 -5.007 1.00 0.43 H new ATOM 0 HB2 LEU A 19 -3.587 3.076 -7.312 1.00 0.54 H new ATOM 0 HB3 LEU A 19 -1.855 3.244 -7.520 1.00 0.54 H new ATOM 0 HG LEU A 19 -2.804 0.577 -6.589 1.00 0.61 H new ATOM 0 HD11 LEU A 19 -3.422 -0.093 -8.914 1.00 0.76 H new ATOM 0 HD12 LEU A 19 -4.510 1.173 -8.296 1.00 0.76 H new ATOM 0 HD13 LEU A 19 -3.217 1.593 -9.444 1.00 0.76 H new ATOM 0 HD21 LEU A 19 -1.069 -0.186 -8.197 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -0.835 1.495 -8.733 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -0.418 1.027 -7.068 1.00 0.69 H new ATOM 309 N GLU A 20 -0.166 3.658 -5.095 1.00 0.30 N ATOM 310 CA GLU A 20 1.169 3.540 -4.530 1.00 0.30 C ATOM 311 C GLU A 20 1.098 3.627 -3.017 1.00 0.22 C ATOM 312 O GLU A 20 1.552 2.710 -2.351 1.00 0.25 O ATOM 313 CB GLU A 20 2.123 4.573 -5.141 1.00 0.38 C ATOM 314 CG GLU A 20 3.553 4.054 -5.348 1.00 0.60 C ATOM 315 CD GLU A 20 4.513 4.384 -4.206 1.00 1.88 C ATOM 316 OE1 GLU A 20 4.052 4.402 -3.047 1.00 3.34 O ATOM 317 OE2 GLU A 20 5.701 4.601 -4.533 1.00 2.71 O ATOM 0 H GLU A 20 -0.365 4.553 -5.542 1.00 0.30 H new ATOM 0 HA GLU A 20 1.581 2.563 -4.783 1.00 0.30 H new ATOM 0 HB2 GLU A 20 1.723 4.899 -6.101 1.00 0.38 H new ATOM 0 HB3 GLU A 20 2.155 5.450 -4.495 1.00 0.38 H new ATOM 0 HG2 GLU A 20 3.519 2.972 -5.478 1.00 0.60 H new ATOM 0 HG3 GLU A 20 3.949 4.474 -6.273 1.00 0.60 H new ATOM 324 N MET A 21 0.462 4.663 -2.470 1.00 0.20 N ATOM 325 CA MET A 21 0.369 4.841 -1.036 1.00 0.25 C ATOM 326 C MET A 21 -0.514 3.750 -0.465 1.00 0.26 C ATOM 327 O MET A 21 -0.171 3.166 0.549 1.00 0.27 O ATOM 328 CB MET A 21 -0.191 6.218 -0.650 1.00 0.36 C ATOM 329 CG MET A 21 0.783 6.993 0.234 1.00 0.61 C ATOM 330 SD MET A 21 2.344 7.427 -0.587 1.00 2.78 S ATOM 331 CE MET A 21 1.721 8.015 -2.189 1.00 3.13 C ATOM 0 H MET A 21 0.002 5.394 -3.012 1.00 0.20 H new ATOM 0 HA MET A 21 1.376 4.780 -0.623 1.00 0.25 H new ATOM 0 HB2 MET A 21 -0.400 6.792 -1.552 1.00 0.36 H new ATOM 0 HB3 MET A 21 -1.138 6.092 -0.126 1.00 0.36 H new ATOM 0 HG2 MET A 21 0.298 7.907 0.576 1.00 0.61 H new ATOM 0 HG3 MET A 21 1.004 6.399 1.121 1.00 0.61 H new ATOM 0 HE1 MET A 21 2.529 8.500 -2.738 1.00 3.13 H new ATOM 0 HE2 MET A 21 1.346 7.170 -2.766 1.00 3.13 H new ATOM 0 HE3 MET A 21 0.914 8.729 -2.026 1.00 3.13 H new ATOM 341 N ALA A 22 -1.658 3.462 -1.088 1.00 0.30 N ATOM 342 CA ALA A 22 -2.518 2.405 -0.572 1.00 0.37 C ATOM 343 C ALA A 22 -1.800 1.057 -0.597 1.00 0.32 C ATOM 344 O ALA A 22 -1.843 0.307 0.377 1.00 0.33 O ATOM 345 CB ALA A 22 -3.825 2.324 -1.356 1.00 0.48 C ATOM 0 H ALA A 22 -2.000 3.932 -1.926 1.00 0.30 H new ATOM 0 HA ALA A 22 -2.757 2.651 0.463 1.00 0.37 H new ATOM 0 HB1 ALA A 22 -4.445 1.526 -0.948 1.00 0.48 H new ATOM 0 HB2 ALA A 22 -4.356 3.273 -1.278 1.00 0.48 H new ATOM 0 HB3 ALA A 22 -3.609 2.115 -2.404 1.00 0.48 H new ATOM 351 N ARG A 23 -1.148 0.715 -1.713 1.00 0.30 N ATOM 352 CA ARG A 23 -0.499 -0.581 -1.814 1.00 0.33 C ATOM 353 C ARG A 23 0.676 -0.658 -0.852 1.00 0.26 C ATOM 354 O ARG A 23 0.951 -1.730 -0.341 1.00 0.29 O ATOM 355 CB ARG A 23 -0.037 -0.851 -3.245 1.00 0.43 C ATOM 356 CG ARG A 23 0.521 -2.268 -3.427 1.00 1.23 C ATOM 357 CD ARG A 23 1.937 -2.279 -4.020 1.00 2.21 C ATOM 358 NE ARG A 23 1.935 -2.556 -5.465 1.00 2.09 N ATOM 359 CZ ARG A 23 1.767 -1.669 -6.454 1.00 3.18 C ATOM 360 NH1 ARG A 23 1.533 -0.384 -6.191 1.00 4.45 N ATOM 361 NH2 ARG A 23 1.836 -2.078 -7.722 1.00 3.96 N ATOM 0 H ARG A 23 -1.060 1.308 -2.538 1.00 0.30 H new ATOM 0 HA ARG A 23 -1.224 -1.348 -1.543 1.00 0.33 H new ATOM 0 HB2 ARG A 23 -0.874 -0.704 -3.927 1.00 0.43 H new ATOM 0 HB3 ARG A 23 0.729 -0.125 -3.519 1.00 0.43 H new ATOM 0 HG2 ARG A 23 0.532 -2.776 -2.462 1.00 1.23 H new ATOM 0 HG3 ARG A 23 -0.145 -2.835 -4.078 1.00 1.23 H new ATOM 0 HD2 ARG A 23 2.412 -1.315 -3.838 1.00 2.21 H new ATOM 0 HD3 ARG A 23 2.537 -3.032 -3.509 1.00 2.21 H new ATOM 0 HE ARG A 23 2.077 -3.527 -5.743 1.00 2.09 H new ATOM 0 HH11 ARG A 23 1.480 -0.063 -5.224 1.00 4.45 H new ATOM 0 HH12 ARG A 23 1.407 0.279 -6.956 1.00 4.45 H new ATOM 0 HH21 ARG A 23 2.016 -3.060 -7.932 1.00 3.96 H new ATOM 0 HH22 ARG A 23 1.709 -1.409 -8.481 1.00 3.96 H new ATOM 375 N ALA A 24 1.393 0.439 -0.640 1.00 0.21 N ATOM 376 CA ALA A 24 2.539 0.504 0.242 1.00 0.25 C ATOM 377 C ALA A 24 2.093 0.310 1.681 1.00 0.24 C ATOM 378 O ALA A 24 2.640 -0.533 2.371 1.00 0.25 O ATOM 379 CB ALA A 24 3.260 1.843 0.087 1.00 0.32 C ATOM 0 H ALA A 24 1.183 1.329 -1.092 1.00 0.21 H new ATOM 0 HA ALA A 24 3.234 -0.292 -0.026 1.00 0.25 H new ATOM 0 HB1 ALA A 24 4.119 1.874 0.758 1.00 0.32 H new ATOM 0 HB2 ALA A 24 3.600 1.956 -0.943 1.00 0.32 H new ATOM 0 HB3 ALA A 24 2.577 2.655 0.335 1.00 0.32 H new ATOM 385 N GLU A 25 1.091 1.066 2.124 1.00 0.29 N ATOM 386 CA GLU A 25 0.500 0.994 3.453 1.00 0.36 C ATOM 387 C GLU A 25 0.007 -0.425 3.699 1.00 0.35 C ATOM 388 O GLU A 25 0.137 -0.950 4.793 1.00 0.40 O ATOM 389 CB GLU A 25 -0.661 1.989 3.567 1.00 0.43 C ATOM 390 CG GLU A 25 -1.112 2.197 5.020 1.00 0.66 C ATOM 391 CD GLU A 25 -0.341 3.336 5.685 1.00 2.35 C ATOM 392 OE1 GLU A 25 0.904 3.219 5.743 1.00 3.94 O ATOM 393 OE2 GLU A 25 -1.005 4.305 6.117 1.00 3.02 O ATOM 0 H GLU A 25 0.651 1.776 1.538 1.00 0.29 H new ATOM 0 HA GLU A 25 1.248 1.253 4.202 1.00 0.36 H new ATOM 0 HB2 GLU A 25 -0.359 2.946 3.143 1.00 0.43 H new ATOM 0 HB3 GLU A 25 -1.503 1.630 2.976 1.00 0.43 H new ATOM 0 HG2 GLU A 25 -2.180 2.416 5.043 1.00 0.66 H new ATOM 0 HG3 GLU A 25 -0.963 1.276 5.584 1.00 0.66 H new ATOM 400 N GLN A 26 -0.548 -1.070 2.677 1.00 0.33 N ATOM 401 CA GLN A 26 -0.959 -2.454 2.751 1.00 0.37 C ATOM 402 C GLN A 26 0.250 -3.360 2.857 1.00 0.29 C ATOM 403 O GLN A 26 0.273 -4.233 3.714 1.00 0.35 O ATOM 404 CB GLN A 26 -1.878 -2.806 1.574 1.00 0.46 C ATOM 405 CG GLN A 26 -2.270 -4.293 1.514 1.00 0.59 C ATOM 406 CD GLN A 26 -1.378 -5.096 0.566 1.00 1.94 C ATOM 407 OE1 GLN A 26 -0.397 -5.704 0.970 1.00 3.58 O ATOM 408 NE2 GLN A 26 -1.707 -5.120 -0.720 1.00 2.70 N ATOM 0 H GLN A 26 -0.723 -0.637 1.770 1.00 0.33 H new ATOM 0 HA GLN A 26 -1.544 -2.611 3.657 1.00 0.37 H new ATOM 0 HB2 GLN A 26 -2.784 -2.204 1.640 1.00 0.46 H new ATOM 0 HB3 GLN A 26 -1.381 -2.533 0.643 1.00 0.46 H new ATOM 0 HG2 GLN A 26 -2.210 -4.722 2.514 1.00 0.59 H new ATOM 0 HG3 GLN A 26 -3.308 -4.379 1.192 1.00 0.59 H new ATOM 0 HE21 GLN A 26 -2.527 -4.609 -1.046 1.00 2.70 H new ATOM 0 HE22 GLN A 26 -1.139 -5.649 -1.382 1.00 2.70 H new ATOM 417 N LEU A 27 1.280 -3.161 2.038 1.00 0.24 N ATOM 418 CA LEU A 27 2.435 -4.038 2.092 1.00 0.24 C ATOM 419 C LEU A 27 3.161 -3.829 3.412 1.00 0.22 C ATOM 420 O LEU A 27 3.845 -4.727 3.873 1.00 0.27 O ATOM 421 CB LEU A 27 3.399 -3.811 0.912 1.00 0.33 C ATOM 422 CG LEU A 27 3.570 -5.096 0.084 1.00 0.51 C ATOM 423 CD1 LEU A 27 2.494 -5.179 -0.999 1.00 0.90 C ATOM 424 CD2 LEU A 27 4.945 -5.133 -0.586 1.00 0.74 C ATOM 0 H LEU A 27 1.335 -2.415 1.344 1.00 0.24 H new ATOM 0 HA LEU A 27 2.080 -5.066 2.017 1.00 0.24 H new ATOM 0 HB2 LEU A 27 3.018 -3.012 0.276 1.00 0.33 H new ATOM 0 HB3 LEU A 27 4.369 -3.485 1.288 1.00 0.33 H new ATOM 0 HG LEU A 27 3.476 -5.943 0.764 1.00 0.51 H new ATOM 0 HD11 LEU A 27 2.629 -6.094 -1.576 1.00 0.90 H new ATOM 0 HD12 LEU A 27 1.509 -5.186 -0.533 1.00 0.90 H new ATOM 0 HD13 LEU A 27 2.577 -4.317 -1.661 1.00 0.90 H new ATOM 0 HD21 LEU A 27 5.043 -6.051 -1.166 1.00 0.74 H new ATOM 0 HD22 LEU A 27 5.051 -4.273 -1.247 1.00 0.74 H new ATOM 0 HD23 LEU A 27 5.723 -5.102 0.177 1.00 0.74 H new ATOM 436 N ALA A 28 3.041 -2.647 4.016 1.00 0.25 N ATOM 437 CA ALA A 28 3.825 -2.231 5.161 1.00 0.35 C ATOM 438 C ALA A 28 3.152 -2.769 6.409 1.00 0.35 C ATOM 439 O ALA A 28 3.763 -3.466 7.213 1.00 0.36 O ATOM 440 CB ALA A 28 3.923 -0.703 5.203 1.00 0.44 C ATOM 0 H ALA A 28 2.375 -1.938 3.708 1.00 0.25 H new ATOM 0 HA ALA A 28 4.840 -2.623 5.095 1.00 0.35 H new ATOM 0 HB1 ALA A 28 4.514 -0.400 6.067 1.00 0.44 H new ATOM 0 HB2 ALA A 28 4.402 -0.344 4.292 1.00 0.44 H new ATOM 0 HB3 ALA A 28 2.923 -0.276 5.280 1.00 0.44 H new ATOM 446 N GLN A 29 1.859 -2.492 6.537 1.00 0.41 N ATOM 447 CA GLN A 29 1.021 -3.049 7.576 1.00 0.47 C ATOM 448 C GLN A 29 1.098 -4.564 7.515 1.00 0.38 C ATOM 449 O GLN A 29 1.170 -5.215 8.552 1.00 0.39 O ATOM 450 CB GLN A 29 -0.414 -2.526 7.422 1.00 0.60 C ATOM 451 CG GLN A 29 -1.411 -3.137 8.421 1.00 0.66 C ATOM 452 CD GLN A 29 -2.159 -4.332 7.829 1.00 1.96 C ATOM 453 OE1 GLN A 29 -3.146 -4.169 7.126 1.00 3.13 O ATOM 454 NE2 GLN A 29 -1.707 -5.552 8.088 1.00 3.26 N ATOM 0 H GLN A 29 1.362 -1.862 5.907 1.00 0.41 H new ATOM 0 HA GLN A 29 1.370 -2.737 8.560 1.00 0.47 H new ATOM 0 HB2 GLN A 29 -0.410 -1.443 7.544 1.00 0.60 H new ATOM 0 HB3 GLN A 29 -0.758 -2.732 6.408 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -0.878 -3.452 9.318 1.00 0.66 H new ATOM 0 HG3 GLN A 29 -2.129 -2.376 8.727 1.00 0.66 H new ATOM 0 HE21 GLN A 29 -0.883 -5.676 8.676 1.00 3.26 H new ATOM 0 HE22 GLN A 29 -2.184 -6.366 7.699 1.00 3.26 H new ATOM 463 N GLN A 30 1.065 -5.149 6.319 1.00 0.31 N ATOM 464 CA GLN A 30 1.011 -6.589 6.175 1.00 0.33 C ATOM 465 C GLN A 30 2.408 -7.182 6.281 1.00 0.32 C ATOM 466 O GLN A 30 2.539 -8.348 6.605 1.00 0.68 O ATOM 467 CB GLN A 30 0.298 -6.975 4.873 1.00 0.43 C ATOM 468 CG GLN A 30 -0.305 -8.386 4.911 1.00 0.59 C ATOM 469 CD GLN A 30 -1.735 -8.371 5.452 1.00 2.08 C ATOM 470 OE1 GLN A 30 -2.690 -8.257 4.696 1.00 2.91 O ATOM 471 NE2 GLN A 30 -1.929 -8.482 6.762 1.00 3.51 N ATOM 0 H GLN A 30 1.075 -4.638 5.436 1.00 0.31 H new ATOM 0 HA GLN A 30 0.423 -7.012 6.990 1.00 0.33 H new ATOM 0 HB2 GLN A 30 -0.494 -6.253 4.672 1.00 0.43 H new ATOM 0 HB3 GLN A 30 1.005 -6.911 4.046 1.00 0.43 H new ATOM 0 HG2 GLN A 30 -0.299 -8.812 3.908 1.00 0.59 H new ATOM 0 HG3 GLN A 30 0.314 -9.031 5.535 1.00 0.59 H new ATOM 0 HE21 GLN A 30 -1.131 -8.577 7.390 1.00 3.51 H new ATOM 0 HE22 GLN A 30 -2.876 -8.472 7.140 1.00 3.51 H new ATOM 480 N ALA A 31 3.454 -6.390 6.080 1.00 0.18 N ATOM 481 CA ALA A 31 4.837 -6.810 6.219 1.00 0.30 C ATOM 482 C ALA A 31 5.160 -6.938 7.691 1.00 0.31 C ATOM 483 O ALA A 31 5.620 -7.980 8.129 1.00 0.37 O ATOM 484 CB ALA A 31 5.800 -5.799 5.589 1.00 0.41 C ATOM 0 H ALA A 31 3.358 -5.412 5.808 1.00 0.18 H new ATOM 0 HA ALA A 31 4.959 -7.763 5.705 1.00 0.30 H new ATOM 0 HB1 ALA A 31 6.825 -6.147 5.713 1.00 0.41 H new ATOM 0 HB2 ALA A 31 5.577 -5.697 4.527 1.00 0.41 H new ATOM 0 HB3 ALA A 31 5.684 -4.832 6.078 1.00 0.41 H new ATOM 490 N HIS A 32 4.957 -5.873 8.459 1.00 0.39 N ATOM 491 CA HIS A 32 5.355 -5.800 9.842 1.00 0.50 C ATOM 492 C HIS A 32 4.361 -6.572 10.680 1.00 0.42 C ATOM 493 O HIS A 32 4.761 -7.197 11.649 1.00 0.41 O ATOM 494 CB HIS A 32 5.441 -4.344 10.322 1.00 0.66 C ATOM 495 CG HIS A 32 6.737 -4.015 11.028 1.00 0.89 C ATOM 496 ND1 HIS A 32 7.270 -2.754 11.183 1.00 1.22 N ATOM 497 CD2 HIS A 32 7.589 -4.897 11.641 1.00 1.11 C ATOM 498 CE1 HIS A 32 8.425 -2.883 11.860 1.00 1.29 C ATOM 499 NE2 HIS A 32 8.667 -4.172 12.154 1.00 1.23 N ATOM 0 H HIS A 32 4.502 -5.025 8.122 1.00 0.39 H new ATOM 0 HA HIS A 32 6.348 -6.238 9.947 1.00 0.50 H new ATOM 0 HB2 HIS A 32 5.325 -3.680 9.465 1.00 0.66 H new ATOM 0 HB3 HIS A 32 4.608 -4.143 10.996 1.00 0.66 H new ATOM 0 HD2 HIS A 32 7.451 -5.966 11.714 1.00 1.11 H new ATOM 0 HE1 HIS A 32 9.071 -2.061 12.131 1.00 1.29 H new ATOM 0 HE2 HIS A 32 9.475 -4.546 12.652 1.00 1.23 H new ATOM 507 N SER A 33 3.078 -6.543 10.317 1.00 0.41 N ATOM 508 CA SER A 33 2.111 -7.432 10.942 1.00 0.44 C ATOM 509 C SER A 33 2.516 -8.870 10.664 1.00 0.37 C ATOM 510 O SER A 33 2.745 -9.629 11.601 1.00 0.42 O ATOM 511 CB SER A 33 0.679 -7.136 10.485 1.00 0.50 C ATOM 512 OG SER A 33 -0.260 -7.920 11.187 1.00 0.64 O ATOM 0 H SER A 33 2.693 -5.923 9.605 1.00 0.41 H new ATOM 0 HA SER A 33 2.115 -7.264 12.019 1.00 0.44 H new ATOM 0 HB2 SER A 33 0.459 -6.079 10.637 1.00 0.50 H new ATOM 0 HB3 SER A 33 0.590 -7.330 9.416 1.00 0.50 H new ATOM 0 HG SER A 33 -1.164 -7.707 10.874 1.00 0.64 H new ATOM 518 N ASN A 34 2.670 -9.242 9.391 1.00 0.31 N ATOM 519 CA ASN A 34 2.991 -10.633 9.066 1.00 0.30 C ATOM 520 C ASN A 34 4.288 -11.062 9.732 1.00 0.29 C ATOM 521 O ASN A 34 4.396 -12.180 10.200 1.00 0.34 O ATOM 522 CB ASN A 34 3.092 -10.879 7.559 1.00 0.40 C ATOM 523 CG ASN A 34 3.418 -12.334 7.258 1.00 0.82 C ATOM 524 OD1 ASN A 34 2.679 -13.231 7.641 1.00 1.11 O ATOM 525 ND2 ASN A 34 4.512 -12.591 6.553 1.00 1.52 N ATOM 0 H ASN A 34 2.581 -8.619 8.588 1.00 0.31 H new ATOM 0 HA ASN A 34 2.165 -11.232 9.449 1.00 0.30 H new ATOM 0 HB2 ASN A 34 2.151 -10.608 7.080 1.00 0.40 H new ATOM 0 HB3 ASN A 34 3.863 -10.236 7.134 1.00 0.40 H new ATOM 0 HD21 ASN A 34 4.753 -13.554 6.319 1.00 1.52 H new ATOM 0 HD22 ASN A 34 5.112 -11.826 6.245 1.00 1.52 H new ATOM 532 N ARG A 35 5.280 -10.180 9.783 1.00 0.31 N ATOM 533 CA ARG A 35 6.584 -10.433 10.341 1.00 0.43 C ATOM 534 C ARG A 35 6.471 -10.524 11.839 1.00 0.43 C ATOM 535 O ARG A 35 7.186 -11.309 12.413 1.00 0.51 O ATOM 536 CB ARG A 35 7.588 -9.340 9.952 1.00 0.55 C ATOM 537 CG ARG A 35 9.040 -9.689 10.325 1.00 1.41 C ATOM 538 CD ARG A 35 9.793 -8.483 10.909 1.00 2.01 C ATOM 539 NE ARG A 35 11.123 -8.319 10.309 1.00 2.37 N ATOM 540 CZ ARG A 35 11.960 -7.310 10.584 1.00 2.80 C ATOM 541 NH1 ARG A 35 11.632 -6.395 11.498 1.00 3.35 N ATOM 542 NH2 ARG A 35 13.119 -7.212 9.931 1.00 3.66 N ATOM 0 H ARG A 35 5.183 -9.232 9.419 1.00 0.31 H new ATOM 0 HA ARG A 35 6.955 -11.375 9.937 1.00 0.43 H new ATOM 0 HB2 ARG A 35 7.528 -9.166 8.878 1.00 0.55 H new ATOM 0 HB3 ARG A 35 7.308 -8.408 10.442 1.00 0.55 H new ATOM 0 HG2 ARG A 35 9.042 -10.503 11.050 1.00 1.41 H new ATOM 0 HG3 ARG A 35 9.565 -10.049 9.440 1.00 1.41 H new ATOM 0 HD2 ARG A 35 9.208 -7.578 10.746 1.00 2.01 H new ATOM 0 HD3 ARG A 35 9.895 -8.607 11.987 1.00 2.01 H new ATOM 0 HE ARG A 35 11.431 -9.022 9.637 1.00 2.37 H new ATOM 0 HH11 ARG A 35 10.741 -6.462 11.990 1.00 3.35 H new ATOM 0 HH12 ARG A 35 12.272 -5.628 11.705 1.00 3.35 H new ATOM 0 HH21 ARG A 35 13.366 -7.904 9.224 1.00 3.66 H new ATOM 0 HH22 ARG A 35 13.758 -6.445 10.139 1.00 3.66 H new ATOM 556 N LYS A 36 5.625 -9.751 12.512 1.00 0.44 N ATOM 557 CA LYS A 36 5.545 -9.869 13.958 1.00 0.53 C ATOM 558 C LYS A 36 4.905 -11.204 14.321 1.00 0.39 C ATOM 559 O LYS A 36 5.384 -11.926 15.188 1.00 0.44 O ATOM 560 CB LYS A 36 4.810 -8.696 14.593 1.00 0.68 C ATOM 561 CG LYS A 36 5.428 -8.358 15.956 1.00 0.85 C ATOM 562 CD LYS A 36 4.437 -7.648 16.889 1.00 1.36 C ATOM 563 CE LYS A 36 4.924 -6.263 17.338 1.00 1.88 C ATOM 564 NZ LYS A 36 4.279 -5.168 16.582 1.00 3.01 N ATOM 0 H LYS A 36 5.004 -9.058 12.094 1.00 0.44 H new ATOM 0 HA LYS A 36 6.556 -9.840 14.364 1.00 0.53 H new ATOM 0 HB2 LYS A 36 4.861 -7.827 13.937 1.00 0.68 H new ATOM 0 HB3 LYS A 36 3.755 -8.942 14.715 1.00 0.68 H new ATOM 0 HG2 LYS A 36 5.777 -9.275 16.431 1.00 0.85 H new ATOM 0 HG3 LYS A 36 6.302 -7.723 15.808 1.00 0.85 H new ATOM 0 HD2 LYS A 36 3.479 -7.543 16.380 1.00 1.36 H new ATOM 0 HD3 LYS A 36 4.265 -8.269 17.768 1.00 1.36 H new ATOM 0 HE2 LYS A 36 4.721 -6.136 18.401 1.00 1.88 H new ATOM 0 HE3 LYS A 36 6.005 -6.202 17.211 1.00 1.88 H new ATOM 0 HZ1 LYS A 36 4.640 -4.253 16.921 1.00 3.01 H new ATOM 0 HZ2 LYS A 36 4.494 -5.272 15.570 1.00 3.01 H new ATOM 0 HZ3 LYS A 36 3.249 -5.208 16.723 1.00 3.01 H new ATOM 578 N LEU A 37 3.794 -11.520 13.657 1.00 0.30 N ATOM 579 CA LEU A 37 3.019 -12.718 13.945 1.00 0.33 C ATOM 580 C LEU A 37 3.816 -13.961 13.562 1.00 0.26 C ATOM 581 O LEU A 37 3.844 -14.938 14.298 1.00 0.36 O ATOM 582 CB LEU A 37 1.659 -12.691 13.221 1.00 0.50 C ATOM 583 CG LEU A 37 0.569 -11.921 13.989 1.00 1.78 C ATOM 584 CD1 LEU A 37 0.742 -10.401 13.939 1.00 3.27 C ATOM 585 CD2 LEU A 37 -0.804 -12.250 13.397 1.00 2.24 C ATOM 0 H LEU A 37 3.409 -10.950 12.904 1.00 0.30 H new ATOM 0 HA LEU A 37 2.818 -12.748 15.016 1.00 0.33 H new ATOM 0 HB2 LEU A 37 1.789 -12.238 12.238 1.00 0.50 H new ATOM 0 HB3 LEU A 37 1.323 -13.715 13.058 1.00 0.50 H new ATOM 0 HG LEU A 37 0.655 -12.236 15.029 1.00 1.78 H new ATOM 0 HD11 LEU A 37 -0.061 -9.925 14.501 1.00 3.27 H new ATOM 0 HD12 LEU A 37 1.702 -10.129 14.378 1.00 3.27 H new ATOM 0 HD13 LEU A 37 0.709 -10.065 12.903 1.00 3.27 H new ATOM 0 HD21 LEU A 37 -1.575 -11.705 13.941 1.00 2.24 H new ATOM 0 HD22 LEU A 37 -0.827 -11.959 12.347 1.00 2.24 H new ATOM 0 HD23 LEU A 37 -0.989 -13.321 13.481 1.00 2.24 H new ATOM 597 N MET A 38 4.478 -13.924 12.411 1.00 0.25 N ATOM 598 CA MET A 38 5.305 -15.015 11.919 1.00 0.42 C ATOM 599 C MET A 38 6.516 -15.148 12.814 1.00 0.49 C ATOM 600 O MET A 38 6.897 -16.251 13.186 1.00 0.65 O ATOM 601 CB MET A 38 5.717 -14.732 10.474 1.00 0.51 C ATOM 602 CG MET A 38 6.647 -15.795 9.884 1.00 0.69 C ATOM 603 SD MET A 38 8.410 -15.448 10.138 1.00 2.09 S ATOM 604 CE MET A 38 9.116 -16.937 9.391 1.00 2.36 C ATOM 0 H MET A 38 4.453 -13.120 11.784 1.00 0.25 H new ATOM 0 HA MET A 38 4.749 -15.953 11.935 1.00 0.42 H new ATOM 0 HB2 MET A 38 4.821 -14.661 9.857 1.00 0.51 H new ATOM 0 HB3 MET A 38 6.212 -13.762 10.429 1.00 0.51 H new ATOM 0 HG2 MET A 38 6.408 -16.761 10.330 1.00 0.69 H new ATOM 0 HG3 MET A 38 6.453 -15.881 8.815 1.00 0.69 H new ATOM 0 HE1 MET A 38 10.203 -16.897 9.457 1.00 2.36 H new ATOM 0 HE2 MET A 38 8.753 -17.817 9.921 1.00 2.36 H new ATOM 0 HE3 MET A 38 8.818 -16.995 8.344 1.00 2.36 H new ATOM 614 N GLU A 39 7.100 -14.014 13.194 1.00 0.44 N ATOM 615 CA GLU A 39 8.251 -14.041 14.094 1.00 0.56 C ATOM 616 C GLU A 39 7.861 -14.634 15.452 1.00 0.47 C ATOM 617 O GLU A 39 8.724 -15.127 16.175 1.00 0.57 O ATOM 618 CB GLU A 39 8.857 -12.640 14.180 1.00 0.76 C ATOM 619 CG GLU A 39 10.138 -12.482 14.996 1.00 1.13 C ATOM 620 CD GLU A 39 10.749 -11.107 14.692 1.00 2.22 C ATOM 621 OE1 GLU A 39 10.336 -10.127 15.354 1.00 2.56 O ATOM 622 OE2 GLU A 39 11.585 -11.036 13.763 1.00 3.55 O ATOM 0 H GLU A 39 6.804 -13.083 12.901 1.00 0.44 H new ATOM 0 HA GLU A 39 9.027 -14.699 13.702 1.00 0.56 H new ATOM 0 HB2 GLU A 39 9.058 -12.296 13.165 1.00 0.76 H new ATOM 0 HB3 GLU A 39 8.105 -11.972 14.599 1.00 0.76 H new ATOM 0 HG2 GLU A 39 9.921 -12.572 16.060 1.00 1.13 H new ATOM 0 HG3 GLU A 39 10.845 -13.273 14.746 1.00 1.13 H new ATOM 629 N ILE A 40 6.565 -14.642 15.790 1.00 0.39 N ATOM 630 CA ILE A 40 6.087 -15.317 16.991 1.00 0.47 C ATOM 631 C ILE A 40 5.903 -16.811 16.732 1.00 0.62 C ATOM 632 O ILE A 40 6.317 -17.635 17.545 1.00 0.72 O ATOM 633 CB ILE A 40 4.836 -14.616 17.564 1.00 0.60 C ATOM 634 CG1 ILE A 40 5.154 -14.135 18.989 1.00 0.75 C ATOM 635 CG2 ILE A 40 3.532 -15.429 17.582 1.00 0.82 C ATOM 636 CD1 ILE A 40 5.383 -15.289 19.976 1.00 0.78 C ATOM 0 H ILE A 40 5.833 -14.187 15.245 1.00 0.39 H new ATOM 0 HA ILE A 40 6.844 -15.240 17.772 1.00 0.47 H new ATOM 0 HB ILE A 40 4.631 -13.799 16.872 1.00 0.60 H new ATOM 0 HG12 ILE A 40 6.043 -13.504 18.964 1.00 0.75 H new ATOM 0 HG13 ILE A 40 4.333 -13.514 19.349 1.00 0.75 H new ATOM 0 HG21 ILE A 40 2.732 -14.824 18.007 1.00 0.82 H new ATOM 0 HG22 ILE A 40 3.268 -15.716 16.564 1.00 0.82 H new ATOM 0 HG23 ILE A 40 3.670 -16.325 18.187 1.00 0.82 H new ATOM 0 HD11 ILE A 40 5.603 -14.885 20.964 1.00 0.78 H new ATOM 0 HD12 ILE A 40 4.486 -15.906 20.028 1.00 0.78 H new ATOM 0 HD13 ILE A 40 6.222 -15.896 19.637 1.00 0.78 H new ATOM 648 N ILE A 41 5.287 -17.181 15.608 1.00 0.71 N ATOM 649 CA ILE A 41 5.189 -18.577 15.186 1.00 0.85 C ATOM 650 C ILE A 41 6.506 -18.964 14.502 1.00 0.91 C ATOM 651 O ILE A 41 6.554 -19.287 13.318 1.00 1.08 O ATOM 652 CB ILE A 41 3.934 -18.801 14.314 1.00 0.93 C ATOM 653 CG1 ILE A 41 2.645 -18.368 15.042 1.00 2.55 C ATOM 654 CG2 ILE A 41 3.770 -20.272 13.891 1.00 2.03 C ATOM 655 CD1 ILE A 41 2.421 -19.057 16.394 1.00 3.08 C ATOM 0 H ILE A 41 4.844 -16.523 14.967 1.00 0.71 H new ATOM 0 HA ILE A 41 5.055 -19.238 16.042 1.00 0.85 H new ATOM 0 HB ILE A 41 4.085 -18.185 13.428 1.00 0.93 H new ATOM 0 HG12 ILE A 41 2.675 -17.290 15.198 1.00 2.55 H new ATOM 0 HG13 ILE A 41 1.791 -18.574 14.397 1.00 2.55 H new ATOM 0 HG21 ILE A 41 2.874 -20.377 13.280 1.00 2.03 H new ATOM 0 HG22 ILE A 41 4.641 -20.584 13.314 1.00 2.03 H new ATOM 0 HG23 ILE A 41 3.679 -20.898 14.779 1.00 2.03 H new ATOM 0 HD11 ILE A 41 1.493 -18.695 16.837 1.00 3.08 H new ATOM 0 HD12 ILE A 41 2.356 -20.135 16.247 1.00 3.08 H new ATOM 0 HD13 ILE A 41 3.254 -18.831 17.060 1.00 3.08 H new