USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 LYS NZ :NH3+ -140:sc= -0.772 (180deg=-3.24!) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.228 USER MOD Single : A 9 MET CE :methyl 145:sc= -0.143 (180deg=-0.52) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.232 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -140:sc= 0.382 USER MOD Single : A 40 THR OG1 : rot -47:sc= 0.532 USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0102) USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 55 HIS : no HE2:sc= 0.172 K(o=0.17,f=-1.7) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.647 -9.384 4.946 1.00 10.00 N ATOM 141 CA MET A 9 4.917 -9.843 6.151 1.00 10.00 C ATOM 142 C MET A 9 3.912 -8.781 6.641 1.00 10.00 C ATOM 143 O MET A 9 3.841 -7.672 6.099 1.00 50.00 O ATOM 144 CB MET A 9 5.919 -10.217 7.279 1.00 50.00 C ATOM 145 CG MET A 9 6.814 -9.060 7.756 1.00 50.00 C ATOM 146 SD MET A 9 7.933 -9.537 9.095 1.00 50.00 S ATOM 147 CE MET A 9 8.851 -10.895 8.362 1.00 75.00 C ATOM 0 HA MET A 9 4.347 -10.732 5.881 1.00 10.00 H new ATOM 0 HB2 MET A 9 5.358 -10.599 8.132 1.00 50.00 H new ATOM 0 HB3 MET A 9 6.555 -11.029 6.926 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.400 -8.691 6.914 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.185 -8.236 8.092 1.00 50.00 H new ATOM 0 HE1 MET A 9 9.879 -10.878 8.725 1.00 75.00 H new ATOM 0 HE2 MET A 9 8.384 -11.841 8.638 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.848 -10.792 7.277 1.00 75.00 H new ATOM 157 N VAL A 10 3.128 -9.162 7.663 1.00 10.00 N ATOM 158 CA VAL A 10 2.136 -8.287 8.299 1.00 10.00 C ATOM 159 C VAL A 10 2.827 -7.128 9.071 1.00 10.00 C ATOM 160 O VAL A 10 3.835 -7.338 9.764 1.00 50.00 O ATOM 161 CB VAL A 10 1.187 -9.110 9.256 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.361 -10.171 8.484 1.00 50.00 C ATOM 163 CG2 VAL A 10 1.985 -9.786 10.381 1.00 50.00 C ATOM 0 H VAL A 10 3.167 -10.095 8.073 1.00 10.00 H new ATOM 0 HA VAL A 10 1.524 -7.849 7.510 1.00 10.00 H new ATOM 0 HB VAL A 10 0.491 -8.396 9.696 1.00 50.00 H new ATOM 0 HG11 VAL A 10 -0.277 -10.713 9.182 1.00 50.00 H new ATOM 0 HG12 VAL A 10 -0.258 -9.676 7.735 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.037 -10.871 7.992 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.305 -10.345 11.024 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.718 -10.467 9.949 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.499 -9.026 10.970 1.00 50.00 H new ATOM 173 N GLY A 11 2.296 -5.901 8.906 1.00 10.00 N ATOM 174 CA GLY A 11 2.848 -4.715 9.575 1.00 10.00 C ATOM 175 C GLY A 11 3.884 -3.985 8.718 1.00 10.00 C ATOM 176 O GLY A 11 4.559 -3.072 9.216 1.00 50.00 O ATOM 0 H GLY A 11 1.487 -5.709 8.315 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.036 -4.030 9.820 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.307 -5.015 10.517 1.00 10.00 H new ATOM 180 N ASP A 12 4.014 -4.406 7.431 1.00 10.00 N ATOM 181 CA ASP A 12 5.020 -3.862 6.484 1.00 10.00 C ATOM 182 C ASP A 12 4.730 -2.382 6.177 1.00 10.00 C ATOM 183 O ASP A 12 3.723 -2.065 5.552 1.00 50.00 O ATOM 184 CB ASP A 12 5.019 -4.692 5.166 1.00 50.00 C ATOM 185 CG ASP A 12 6.112 -4.321 4.137 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.965 -3.443 4.394 1.00 50.00 O ATOM 187 OD2 ASP A 12 6.116 -4.924 3.047 1.00 50.00 O ATOM 0 H ASP A 12 3.424 -5.131 7.023 1.00 10.00 H new ATOM 0 HA ASP A 12 6.004 -3.933 6.947 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.130 -5.746 5.422 1.00 50.00 H new ATOM 0 HB3 ASP A 12 4.045 -4.581 4.689 1.00 50.00 H new ATOM 192 N THR A 13 5.657 -1.497 6.569 1.00 10.00 N ATOM 193 CA THR A 13 5.469 -0.049 6.484 1.00 10.00 C ATOM 194 C THR A 13 5.565 0.419 5.016 1.00 10.00 C ATOM 195 O THR A 13 6.626 0.327 4.391 1.00 50.00 O ATOM 196 CB THR A 13 6.516 0.671 7.380 1.00 50.00 C ATOM 197 OG1 THR A 13 6.428 0.134 8.712 1.00 50.00 O ATOM 198 CG2 THR A 13 6.304 2.199 7.429 1.00 50.00 C ATOM 0 H THR A 13 6.561 -1.770 6.955 1.00 10.00 H new ATOM 0 HA THR A 13 4.474 0.209 6.848 1.00 10.00 H new ATOM 0 HB THR A 13 7.502 0.497 6.949 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.085 0.578 9.288 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.062 2.651 8.068 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.386 2.610 6.423 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.314 2.416 7.831 1.00 50.00 H new ATOM 206 N VAL A 14 4.421 0.869 4.478 1.00 10.00 N ATOM 207 CA VAL A 14 4.251 1.260 3.066 1.00 10.00 C ATOM 208 C VAL A 14 3.449 2.570 2.959 1.00 10.00 C ATOM 209 O VAL A 14 3.100 3.179 3.969 1.00 50.00 O ATOM 210 CB VAL A 14 3.527 0.131 2.238 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.376 -1.160 2.176 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.108 -0.143 2.800 1.00 50.00 C ATOM 0 H VAL A 14 3.566 0.974 5.024 1.00 10.00 H new ATOM 0 HA VAL A 14 5.247 1.410 2.649 1.00 10.00 H new ATOM 0 HB VAL A 14 3.414 0.488 1.214 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.846 -1.917 1.597 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.333 -0.944 1.700 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.549 -1.531 3.186 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.629 -0.926 2.212 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.184 -0.464 3.839 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.513 0.768 2.745 1.00 50.00 H new ATOM 222 N TRP A 15 3.173 2.981 1.713 1.00 10.00 N ATOM 223 CA TRP A 15 2.373 4.164 1.361 1.00 10.00 C ATOM 224 C TRP A 15 1.348 3.739 0.297 1.00 10.00 C ATOM 225 O TRP A 15 1.560 2.743 -0.390 1.00 50.00 O ATOM 226 CB TRP A 15 3.279 5.285 0.774 1.00 50.00 C ATOM 227 CG TRP A 15 4.338 5.839 1.710 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.270 5.968 3.071 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.621 6.364 1.331 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.416 6.538 3.554 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.262 6.789 2.507 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.285 6.513 0.113 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.531 7.356 2.501 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.549 7.074 0.107 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.160 7.490 1.294 1.00 50.00 C ATOM 0 H TRP A 15 3.513 2.480 0.892 1.00 10.00 H new ATOM 0 HA TRP A 15 1.880 4.551 2.253 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.775 4.896 -0.115 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.642 6.108 0.450 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.430 5.663 3.678 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.609 6.743 4.534 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.820 6.196 -0.809 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.003 7.679 3.417 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.073 7.193 -0.830 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.148 7.925 1.257 1.00 50.00 H new ATOM 246 N VAL A 16 0.247 4.488 0.158 1.00 10.00 N ATOM 247 CA VAL A 16 -0.727 4.278 -0.929 1.00 10.00 C ATOM 248 C VAL A 16 -0.650 5.478 -1.895 1.00 10.00 C ATOM 249 O VAL A 16 -1.117 6.575 -1.581 1.00 50.00 O ATOM 250 CB VAL A 16 -2.195 4.088 -0.386 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.220 3.914 -1.545 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.263 2.886 0.590 1.00 50.00 C ATOM 0 H VAL A 16 0.004 5.252 0.789 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.473 3.357 -1.453 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.465 4.994 0.156 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.220 3.786 -1.130 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.202 4.798 -2.182 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.957 3.036 -2.135 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.284 2.770 0.954 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.958 1.978 0.070 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.595 3.063 1.433 1.00 50.00 H new ATOM 262 N ARG A 17 -0.015 5.244 -3.054 1.00 10.00 N ATOM 263 CA ARG A 17 0.196 6.251 -4.106 1.00 10.00 C ATOM 264 C ARG A 17 -1.094 6.439 -4.941 1.00 10.00 C ATOM 265 O ARG A 17 -1.369 5.659 -5.853 1.00 50.00 O ATOM 266 CB ARG A 17 1.392 5.795 -4.990 1.00 50.00 C ATOM 267 CG ARG A 17 1.784 6.768 -6.116 1.00 50.00 C ATOM 268 CD ARG A 17 2.987 6.272 -6.940 1.00 50.00 C ATOM 269 NE ARG A 17 3.479 7.315 -7.858 1.00 50.00 N ATOM 270 CZ ARG A 17 4.280 7.113 -8.917 1.00 50.00 C ATOM 271 NH1 ARG A 17 4.707 5.893 -9.232 1.00 75.00 N ATOM 272 NH2 ARG A 17 4.668 8.151 -9.649 1.00 75.00 N ATOM 0 H ARG A 17 0.374 4.331 -3.291 1.00 10.00 H new ATOM 0 HA ARG A 17 0.431 7.218 -3.662 1.00 10.00 H new ATOM 0 HB2 ARG A 17 2.259 5.640 -4.348 1.00 50.00 H new ATOM 0 HB3 ARG A 17 1.147 4.830 -5.434 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.931 6.913 -6.778 1.00 50.00 H new ATOM 0 HG3 ARG A 17 2.021 7.740 -5.684 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.790 5.969 -6.268 1.00 50.00 H new ATOM 0 HD3 ARG A 17 2.699 5.389 -7.511 1.00 50.00 H new ATOM 0 HE ARG A 17 3.185 8.274 -7.673 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.426 5.092 -8.666 1.00 75.00 H new ATOM 0 HH12 ARG A 17 5.315 5.758 -10.040 1.00 75.00 H new ATOM 0 HH21 ARG A 17 4.358 9.092 -9.405 1.00 75.00 H new ATOM 0 HH22 ARG A 17 5.276 8.008 -10.455 1.00 75.00 H new ATOM 286 N ARG A 18 -1.896 7.457 -4.603 1.00 10.00 N ATOM 287 CA ARG A 18 -3.222 7.670 -5.220 1.00 10.00 C ATOM 288 C ARG A 18 -3.169 8.727 -6.345 1.00 10.00 C ATOM 289 O ARG A 18 -2.828 9.892 -6.111 1.00 50.00 O ATOM 290 CB ARG A 18 -4.232 8.088 -4.140 1.00 50.00 C ATOM 291 CG ARG A 18 -5.690 8.206 -4.631 1.00 50.00 C ATOM 292 CD ARG A 18 -6.653 8.518 -3.482 1.00 50.00 C ATOM 293 NE ARG A 18 -6.544 7.534 -2.385 1.00 75.00 N ATOM 294 CZ ARG A 18 -7.484 6.642 -2.032 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.652 6.580 -2.673 1.00 75.00 N ATOM 296 NH2 ARG A 18 -7.228 5.787 -1.056 1.00 75.00 N ATOM 0 H ARG A 18 -1.651 8.154 -3.900 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.539 6.731 -5.673 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.194 7.363 -3.327 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -3.924 9.048 -3.726 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -5.757 8.990 -5.385 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -5.988 7.275 -5.112 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.445 9.516 -3.096 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -7.676 8.529 -3.859 1.00 50.00 H new ATOM 0 HE ARG A 18 -5.677 7.532 -1.848 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.844 7.217 -3.446 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.353 5.896 -2.390 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -6.326 5.810 -0.581 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -7.933 5.104 -0.778 1.00 75.00 H new ATOM 443 N ARG A 27 -0.545 11.387 -5.672 1.00 10.00 N ATOM 444 CA ARG A 27 -0.298 11.817 -4.289 1.00 10.00 C ATOM 445 C ARG A 27 -0.384 10.614 -3.342 1.00 10.00 C ATOM 446 O ARG A 27 -1.450 10.000 -3.220 1.00 50.00 O ATOM 447 CB ARG A 27 -1.322 12.910 -3.863 1.00 50.00 C ATOM 448 CG ARG A 27 -1.126 13.423 -2.416 1.00 50.00 C ATOM 449 CD ARG A 27 -2.125 14.519 -2.022 1.00 50.00 C ATOM 450 NE ARG A 27 -1.829 15.055 -0.681 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.213 16.219 -0.429 1.00 75.00 C ATOM 452 NH1 ARG A 27 -0.820 17.013 -1.428 1.00 75.00 N ATOM 453 NH2 ARG A 27 -0.997 16.583 0.828 1.00 75.00 N ATOM 0 HA ARG A 27 0.704 12.243 -4.232 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.246 13.753 -4.550 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.330 12.508 -3.962 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -1.223 12.586 -1.725 1.00 50.00 H new ATOM 0 HG3 ARG A 27 -0.112 13.809 -2.309 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -2.091 15.326 -2.754 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -3.137 14.115 -2.039 1.00 50.00 H new ATOM 0 HE ARG A 27 -2.116 14.494 0.121 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -0.987 16.736 -2.395 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -0.352 17.896 -1.224 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -1.299 15.979 1.593 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -0.529 17.467 1.030 1.00 75.00 H new ATOM 467 N TRP A 28 0.735 10.279 -2.684 1.00 10.00 N ATOM 468 CA TRP A 28 0.765 9.183 -1.711 1.00 10.00 C ATOM 469 C TRP A 28 0.230 9.650 -0.351 1.00 10.00 C ATOM 470 O TRP A 28 0.288 10.835 -0.007 1.00 50.00 O ATOM 471 CB TRP A 28 2.188 8.571 -1.562 1.00 50.00 C ATOM 472 CG TRP A 28 3.254 9.495 -1.009 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.087 10.308 -1.720 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.613 9.679 0.375 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.948 10.958 -0.877 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.674 10.594 0.409 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.144 9.153 1.579 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.269 10.994 1.592 1.00 50.00 C ATOM 479 CZ3 TRP A 28 3.733 9.554 2.758 1.00 50.00 C ATOM 480 CH2 TRP A 28 4.790 10.468 2.757 1.00 50.00 C ATOM 0 H TRP A 28 1.630 10.752 -2.809 1.00 10.00 H new ATOM 0 HA TRP A 28 0.114 8.396 -2.091 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.120 7.698 -0.913 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.514 8.217 -2.540 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.070 10.423 -2.794 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.678 11.610 -1.164 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.331 8.442 1.587 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.086 11.700 1.594 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.373 9.157 3.696 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.236 10.764 3.695 1.00 50.00 H new ATOM 491 N LYS A 29 -0.302 8.692 0.399 1.00 10.00 N ATOM 492 CA LYS A 29 -0.685 8.859 1.807 1.00 10.00 C ATOM 493 C LYS A 29 -0.023 7.736 2.601 1.00 10.00 C ATOM 494 O LYS A 29 0.011 6.597 2.132 1.00 50.00 O ATOM 495 CB LYS A 29 -2.222 8.803 1.975 1.00 50.00 C ATOM 496 CG LYS A 29 -2.981 9.973 1.304 1.00 50.00 C ATOM 497 CD LYS A 29 -4.519 9.922 1.508 1.00 50.00 C ATOM 498 CE LYS A 29 -4.979 10.163 2.968 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.693 9.021 3.886 1.00 75.00 N ATOM 0 H LYS A 29 -0.486 7.754 0.043 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.356 9.833 2.170 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.587 7.864 1.560 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.459 8.795 3.039 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.602 10.915 1.701 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.765 9.968 0.236 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.984 10.670 0.865 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.885 8.949 1.181 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.487 11.057 3.351 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -6.051 10.362 2.973 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.496 8.886 4.533 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -4.549 8.155 3.328 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -3.835 9.225 4.437 1.00 75.00 H new ATOM 513 N GLY A 30 0.522 8.050 3.781 1.00 10.00 N ATOM 514 CA GLY A 30 1.183 7.048 4.597 1.00 10.00 C ATOM 515 C GLY A 30 1.415 7.514 6.035 1.00 10.00 C ATOM 516 O GLY A 30 0.998 8.615 6.404 1.00 50.00 O ATOM 0 H GLY A 30 0.514 8.987 4.183 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.581 6.139 4.607 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.141 6.791 4.144 1.00 10.00 H new ATOM 520 N PRO A 31 2.070 6.673 6.891 1.00 10.00 N ATOM 521 CA PRO A 31 2.493 5.297 6.532 1.00 10.00 C ATOM 522 C PRO A 31 1.388 4.232 6.807 1.00 10.00 C ATOM 523 O PRO A 31 0.884 4.108 7.924 1.00 50.00 O ATOM 524 CB PRO A 31 3.728 5.100 7.436 1.00 50.00 C ATOM 525 CG PRO A 31 3.415 5.885 8.691 1.00 50.00 C ATOM 526 CD PRO A 31 2.486 7.028 8.277 1.00 50.00 C ATOM 0 HA PRO A 31 2.698 5.173 5.469 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.891 4.046 7.659 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.634 5.468 6.954 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.937 5.249 9.436 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.328 6.273 9.142 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.627 7.105 8.944 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.999 7.989 8.306 1.00 50.00 H new ATOM 534 N TYR A 32 0.994 3.504 5.757 1.00 10.00 N ATOM 535 CA TYR A 32 0.114 2.323 5.866 1.00 10.00 C ATOM 536 C TYR A 32 0.951 1.070 6.179 1.00 10.00 C ATOM 537 O TYR A 32 2.172 1.157 6.317 1.00 50.00 O ATOM 538 CB TYR A 32 -0.704 2.140 4.562 1.00 50.00 C ATOM 539 CG TYR A 32 -1.799 3.197 4.363 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.478 4.513 4.046 1.00 50.00 C ATOM 541 CD2 TYR A 32 -3.155 2.877 4.506 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.457 5.470 3.890 1.00 50.00 C ATOM 543 CE2 TYR A 32 -4.137 3.838 4.351 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.778 5.134 4.037 1.00 50.00 C ATOM 545 OH TYR A 32 -4.745 6.105 3.876 1.00 50.00 O ATOM 0 H TYR A 32 1.275 3.714 4.799 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.590 2.475 6.684 1.00 10.00 H new ATOM 0 HB2 TYR A 32 -0.024 2.170 3.711 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -1.163 1.152 4.568 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.442 4.790 3.920 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.439 1.862 4.741 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -2.183 6.487 3.651 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -5.178 3.577 4.475 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.631 5.709 4.011 1.00 50.00 H new ATOM 555 N THR A 33 0.283 -0.090 6.330 1.00 10.00 N ATOM 556 CA THR A 33 0.954 -1.367 6.650 1.00 10.00 C ATOM 557 C THR A 33 0.359 -2.525 5.825 1.00 10.00 C ATOM 558 O THR A 33 -0.807 -2.859 6.014 1.00 50.00 O ATOM 559 CB THR A 33 0.838 -1.697 8.190 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.530 -1.584 8.614 1.00 50.00 O ATOM 561 CG2 THR A 33 1.712 -0.775 9.070 1.00 50.00 C ATOM 0 H THR A 33 -0.729 -0.170 6.235 1.00 10.00 H new ATOM 0 HA THR A 33 2.007 -1.256 6.393 1.00 10.00 H new ATOM 0 HB THR A 33 1.199 -2.717 8.318 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.595 -1.792 9.570 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.590 -1.050 10.118 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.758 -0.885 8.785 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.405 0.261 8.929 1.00 50.00 H new ATOM 569 N VAL A 34 1.155 -3.117 4.896 1.00 10.00 N ATOM 570 CA VAL A 34 0.774 -4.362 4.196 1.00 10.00 C ATOM 571 C VAL A 34 0.689 -5.523 5.210 1.00 10.00 C ATOM 572 O VAL A 34 1.538 -5.655 6.116 1.00 50.00 O ATOM 573 CB VAL A 34 1.769 -4.737 3.022 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.442 -6.119 2.389 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.779 -3.646 1.930 1.00 50.00 C ATOM 0 H VAL A 34 2.064 -2.748 4.618 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.201 -4.190 3.739 1.00 10.00 H new ATOM 0 HB VAL A 34 2.762 -4.802 3.467 1.00 50.00 H new ATOM 0 HG11 VAL A 34 2.152 -6.330 1.589 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.513 -6.895 3.152 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.431 -6.103 1.982 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.471 -3.931 1.137 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.777 -3.537 1.515 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.096 -2.698 2.365 1.00 50.00 H new ATOM 585 N LEU A 35 -0.377 -6.317 5.074 1.00 10.00 N ATOM 586 CA LEU A 35 -0.582 -7.542 5.843 1.00 10.00 C ATOM 587 C LEU A 35 -0.296 -8.754 4.949 1.00 10.00 C ATOM 588 O LEU A 35 0.415 -9.686 5.342 1.00 50.00 O ATOM 589 CB LEU A 35 -2.028 -7.594 6.402 1.00 50.00 C ATOM 590 CG LEU A 35 -2.471 -6.371 7.270 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.896 -6.568 7.817 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.463 -6.081 8.406 1.00 50.00 C ATOM 0 H LEU A 35 -1.131 -6.121 4.416 1.00 10.00 H new ATOM 0 HA LEU A 35 0.103 -7.558 6.691 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.718 -7.688 5.563 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.132 -8.498 7.003 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.482 -5.495 6.621 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -4.178 -5.703 8.417 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.593 -6.676 6.986 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.927 -7.465 8.436 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.806 -5.225 8.987 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.386 -6.953 9.056 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.485 -5.861 7.977 1.00 50.00 H new ATOM 604 N LEU A 36 -0.823 -8.706 3.718 1.00 10.00 N ATOM 605 CA LEU A 36 -0.761 -9.838 2.776 1.00 10.00 C ATOM 606 C LEU A 36 -0.536 -9.314 1.347 1.00 10.00 C ATOM 607 O LEU A 36 -0.976 -8.217 1.005 1.00 50.00 O ATOM 608 CB LEU A 36 -2.077 -10.660 2.886 1.00 50.00 C ATOM 609 CG LEU A 36 -2.174 -11.970 2.036 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.048 -12.967 2.387 1.00 50.00 C ATOM 611 CD2 LEU A 36 -3.564 -12.612 2.201 1.00 50.00 C ATOM 0 H LEU A 36 -1.303 -7.886 3.346 1.00 10.00 H new ATOM 0 HA LEU A 36 0.075 -10.492 3.023 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.223 -10.925 3.933 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -2.906 -10.011 2.602 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.041 -11.701 0.988 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.151 -13.863 1.775 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.080 -12.505 2.194 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.117 -13.238 3.441 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -3.617 -13.522 1.604 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -3.730 -12.856 3.250 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.330 -11.913 1.865 1.00 50.00 H new ATOM 623 N THR A 37 0.176 -10.097 0.531 1.00 10.00 N ATOM 624 CA THR A 37 0.415 -9.796 -0.888 1.00 10.00 C ATOM 625 C THR A 37 -0.478 -10.706 -1.756 1.00 10.00 C ATOM 626 O THR A 37 -0.743 -11.844 -1.376 1.00 50.00 O ATOM 627 CB THR A 37 1.926 -10.020 -1.244 1.00 50.00 C ATOM 628 OG1 THR A 37 2.349 -11.326 -0.806 1.00 50.00 O ATOM 629 CG2 THR A 37 2.817 -8.958 -0.588 1.00 50.00 C ATOM 0 H THR A 37 0.609 -10.968 0.838 1.00 10.00 H new ATOM 0 HA THR A 37 0.168 -8.752 -1.083 1.00 10.00 H new ATOM 0 HB THR A 37 2.026 -9.940 -2.326 1.00 50.00 H new ATOM 0 HG1 THR A 37 3.293 -11.458 -1.034 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.858 -9.141 -0.854 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.522 -7.969 -0.938 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.705 -9.008 0.495 1.00 50.00 H new ATOM 637 N THR A 38 -0.974 -10.174 -2.884 1.00 10.00 N ATOM 638 CA THR A 38 -1.789 -10.924 -3.865 1.00 10.00 C ATOM 639 C THR A 38 -1.352 -10.480 -5.291 1.00 10.00 C ATOM 640 O THR A 38 -0.851 -9.363 -5.432 1.00 50.00 O ATOM 641 CB THR A 38 -3.310 -10.611 -3.594 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.640 -10.964 -2.236 1.00 50.00 O ATOM 643 CG2 THR A 38 -4.297 -11.316 -4.545 1.00 50.00 C ATOM 0 H THR A 38 -0.821 -9.201 -3.148 1.00 10.00 H new ATOM 0 HA THR A 38 -1.644 -12.001 -3.777 1.00 10.00 H new ATOM 0 HB THR A 38 -3.423 -9.542 -3.776 1.00 50.00 H new ATOM 0 HG1 THR A 38 -4.527 -11.380 -2.212 1.00 50.00 H new ATOM 0 HG21 THR A 38 -5.318 -11.039 -4.280 1.00 50.00 H new ATOM 0 HG22 THR A 38 -4.093 -11.012 -5.572 1.00 50.00 H new ATOM 0 HG23 THR A 38 -4.179 -12.396 -4.456 1.00 50.00 H new ATOM 651 N PRO A 39 -1.419 -11.362 -6.349 1.00 10.00 N ATOM 652 CA PRO A 39 -1.217 -10.947 -7.769 1.00 10.00 C ATOM 653 C PRO A 39 -1.858 -9.576 -8.125 1.00 10.00 C ATOM 654 O PRO A 39 -3.053 -9.382 -7.907 1.00 50.00 O ATOM 655 CB PRO A 39 -1.890 -12.106 -8.536 1.00 50.00 C ATOM 656 CG PRO A 39 -1.588 -13.322 -7.697 1.00 50.00 C ATOM 657 CD PRO A 39 -1.607 -12.848 -6.246 1.00 50.00 C ATOM 0 HA PRO A 39 -0.166 -10.790 -8.010 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.964 -11.947 -8.637 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -1.486 -12.206 -9.543 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -2.330 -14.104 -7.862 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -0.617 -13.744 -7.957 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.548 -13.099 -5.756 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.811 -13.312 -5.664 1.00 50.00 H new ATOM 665 N THR A 40 -1.010 -8.623 -8.597 1.00 10.00 N ATOM 666 CA THR A 40 -1.372 -7.225 -9.018 1.00 10.00 C ATOM 667 C THR A 40 -2.168 -6.403 -7.951 1.00 10.00 C ATOM 668 O THR A 40 -2.666 -5.308 -8.257 1.00 50.00 O ATOM 669 CB THR A 40 -2.085 -7.185 -10.439 1.00 50.00 C ATOM 670 OG1 THR A 40 -2.115 -5.838 -10.946 1.00 50.00 O ATOM 671 CG2 THR A 40 -3.529 -7.748 -10.440 1.00 50.00 C ATOM 0 H THR A 40 -0.012 -8.807 -8.702 1.00 10.00 H new ATOM 0 HA THR A 40 -0.412 -6.717 -9.110 1.00 10.00 H new ATOM 0 HB THR A 40 -1.488 -7.834 -11.080 1.00 50.00 H new ATOM 0 HG1 THR A 40 -2.419 -5.230 -10.240 1.00 50.00 H new ATOM 0 HG21 THR A 40 -3.944 -7.684 -11.446 1.00 50.00 H new ATOM 0 HG22 THR A 40 -3.514 -8.790 -10.119 1.00 50.00 H new ATOM 0 HG23 THR A 40 -4.147 -7.166 -9.756 1.00 50.00 H new ATOM 679 N ALA A 41 -2.197 -6.874 -6.687 1.00 10.00 N ATOM 680 CA ALA A 41 -2.996 -6.246 -5.619 1.00 10.00 C ATOM 681 C ALA A 41 -2.375 -6.537 -4.240 1.00 10.00 C ATOM 682 O ALA A 41 -2.147 -7.685 -3.886 1.00 50.00 O ATOM 683 CB ALA A 41 -4.454 -6.754 -5.688 1.00 50.00 C ATOM 0 H ALA A 41 -1.672 -7.693 -6.382 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.998 -5.166 -5.764 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.040 -6.287 -4.897 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.883 -6.498 -6.657 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.469 -7.836 -5.560 1.00 50.00 H new ATOM 689 N LEU A 42 -2.078 -5.496 -3.468 1.00 10.00 N ATOM 690 CA LEU A 42 -1.509 -5.634 -2.114 1.00 10.00 C ATOM 691 C LEU A 42 -2.610 -5.389 -1.075 1.00 10.00 C ATOM 692 O LEU A 42 -3.309 -4.363 -1.124 1.00 50.00 O ATOM 693 CB LEU A 42 -0.312 -4.665 -1.928 1.00 50.00 C ATOM 694 CG LEU A 42 0.865 -4.872 -2.936 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.996 -3.862 -2.701 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.395 -6.321 -2.904 1.00 50.00 C ATOM 0 H LEU A 42 -2.222 -4.528 -3.756 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.127 -6.645 -1.975 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.674 -3.641 -2.020 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.073 -4.777 -0.914 1.00 50.00 H new ATOM 0 HG LEU A 42 0.466 -4.691 -3.934 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.796 -4.037 -3.421 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.611 -2.850 -2.825 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.385 -3.980 -1.690 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.212 -6.425 -3.618 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.756 -6.554 -1.902 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.592 -7.008 -3.169 1.00 50.00 H new ATOM 708 N LYS A 43 -2.778 -6.362 -0.159 1.00 10.00 N ATOM 709 CA LYS A 43 -3.777 -6.296 0.903 1.00 10.00 C ATOM 710 C LYS A 43 -3.174 -5.554 2.099 1.00 10.00 C ATOM 711 O LYS A 43 -2.280 -6.073 2.794 1.00 50.00 O ATOM 712 CB LYS A 43 -4.252 -7.722 1.290 1.00 50.00 C ATOM 713 CG LYS A 43 -5.452 -7.728 2.256 1.00 50.00 C ATOM 714 CD LYS A 43 -6.121 -9.102 2.399 1.00 50.00 C ATOM 715 CE LYS A 43 -7.538 -8.985 3.000 1.00 50.00 C ATOM 716 NZ LYS A 43 -7.554 -8.286 4.321 1.00 75.00 N ATOM 0 H LYS A 43 -2.219 -7.215 -0.142 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.656 -5.751 0.559 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -4.522 -8.265 0.384 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.423 -8.261 1.749 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.119 -7.392 3.238 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.192 -7.008 1.907 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.178 -9.583 1.422 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.508 -9.742 3.034 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -8.180 -8.447 2.302 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -7.961 -9.983 3.118 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.519 -8.297 4.708 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -6.912 -8.773 4.979 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -7.242 -7.302 4.197 1.00 75.00 H new ATOM 730 N VAL A 44 -3.676 -4.330 2.313 1.00 10.00 N ATOM 731 CA VAL A 44 -3.118 -3.364 3.264 1.00 10.00 C ATOM 732 C VAL A 44 -4.150 -3.084 4.371 1.00 10.00 C ATOM 733 O VAL A 44 -5.353 -3.031 4.101 1.00 50.00 O ATOM 734 CB VAL A 44 -2.737 -2.022 2.520 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.129 -0.988 3.488 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.777 -2.278 1.324 1.00 50.00 C ATOM 0 H VAL A 44 -4.497 -3.979 1.820 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.214 -3.779 3.710 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.665 -1.610 2.124 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.880 -0.079 2.940 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.851 -0.754 4.270 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.226 -1.399 3.939 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.539 -1.331 0.839 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.859 -2.741 1.687 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.259 -2.942 0.606 1.00 50.00 H new ATOM 746 N ASP A 45 -3.673 -2.937 5.613 1.00 10.00 N ATOM 747 CA ASP A 45 -4.512 -2.579 6.764 1.00 10.00 C ATOM 748 C ASP A 45 -5.076 -1.151 6.607 1.00 10.00 C ATOM 749 O ASP A 45 -4.361 -0.231 6.185 1.00 50.00 O ATOM 750 CB ASP A 45 -3.691 -2.703 8.069 1.00 50.00 C ATOM 751 CG ASP A 45 -4.473 -2.330 9.340 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.560 -2.884 9.555 1.00 50.00 O ATOM 753 OD2 ASP A 45 -3.993 -1.508 10.136 1.00 50.00 O ATOM 0 H ASP A 45 -2.689 -3.064 5.849 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.356 -3.268 6.812 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.332 -3.728 8.164 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.812 -2.063 7.995 1.00 50.00 H new ATOM 758 N GLY A 46 -6.368 -0.996 6.950 1.00 10.00 N ATOM 759 CA GLY A 46 -7.101 0.257 6.748 1.00 10.00 C ATOM 760 C GLY A 46 -7.924 0.234 5.468 1.00 10.00 C ATOM 761 O GLY A 46 -8.936 0.935 5.364 1.00 50.00 O ATOM 0 H GLY A 46 -6.927 -1.736 7.373 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -7.759 0.434 7.599 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -6.396 1.088 6.711 1.00 10.00 H new ATOM 765 N ILE A 47 -7.471 -0.575 4.491 1.00 10.00 N ATOM 766 CA ILE A 47 -8.121 -0.723 3.177 1.00 10.00 C ATOM 767 C ILE A 47 -9.213 -1.808 3.253 1.00 10.00 C ATOM 768 O ILE A 47 -9.055 -2.783 4.007 1.00 50.00 O ATOM 769 CB ILE A 47 -7.045 -1.083 2.086 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.914 0.000 2.054 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.670 -1.290 0.682 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.373 1.428 1.786 1.00 50.00 C ATOM 0 H ILE A 47 -6.635 -1.150 4.594 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.592 0.219 2.896 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.602 -2.038 2.369 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.390 -0.020 3.010 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.191 -0.279 1.288 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.885 -1.536 -0.033 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.393 -2.105 0.722 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.172 -0.375 0.369 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.510 2.094 1.786 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.868 1.475 0.816 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.070 1.738 2.564 1.00 50.00 H new ATOM 784 N ALA A 48 -10.307 -1.617 2.467 1.00 10.00 N ATOM 785 CA ALA A 48 -11.475 -2.523 2.433 1.00 10.00 C ATOM 786 C ALA A 48 -11.043 -3.974 2.185 1.00 10.00 C ATOM 787 O ALA A 48 -11.456 -4.877 2.920 1.00 50.00 O ATOM 788 CB ALA A 48 -12.491 -2.051 1.373 1.00 50.00 C ATOM 0 H ALA A 48 -10.398 -0.821 1.836 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.962 -2.491 3.408 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.345 -2.728 1.360 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.830 -1.044 1.617 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.017 -2.046 0.391 1.00 50.00 H new ATOM 794 N ALA A 49 -10.199 -4.189 1.155 1.00 10.00 N ATOM 795 CA ALA A 49 -9.502 -5.472 0.977 1.00 10.00 C ATOM 796 C ALA A 49 -8.153 -5.287 0.257 1.00 10.00 C ATOM 797 O ALA A 49 -7.107 -5.553 0.838 1.00 50.00 O ATOM 798 CB ALA A 49 -10.401 -6.468 0.225 1.00 50.00 C ATOM 0 H ALA A 49 -9.987 -3.493 0.440 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.286 -5.880 1.965 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -9.872 -7.413 0.100 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.315 -6.636 0.795 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.654 -6.062 -0.754 1.00 50.00 H new ATOM 804 N TRP A 50 -8.165 -4.741 -0.969 1.00 10.00 N ATOM 805 CA TRP A 50 -6.941 -4.633 -1.807 1.00 10.00 C ATOM 806 C TRP A 50 -6.818 -3.259 -2.467 1.00 10.00 C ATOM 807 O TRP A 50 -7.822 -2.637 -2.837 1.00 50.00 O ATOM 808 CB TRP A 50 -6.904 -5.727 -2.922 1.00 50.00 C ATOM 809 CG TRP A 50 -6.660 -7.134 -2.426 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.450 -7.667 -2.080 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.614 -8.198 -2.272 1.00 50.00 C ATOM 812 NE1 TRP A 50 -5.605 -8.966 -1.680 1.00 50.00 N ATOM 813 CE2 TRP A 50 -6.916 -9.320 -1.797 1.00 50.00 C ATOM 814 CE3 TRP A 50 -8.991 -8.304 -2.476 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -7.539 -10.531 -1.524 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.613 -9.509 -2.207 1.00 50.00 C ATOM 817 CH2 TRP A 50 -8.886 -10.609 -1.735 1.00 50.00 C ATOM 0 H TRP A 50 -9.004 -4.365 -1.410 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.101 -4.780 -1.128 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.851 -5.707 -3.462 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -6.123 -5.469 -3.638 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.508 -7.139 -2.117 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -4.857 -9.574 -1.347 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.560 -7.460 -2.837 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -6.979 -11.379 -1.159 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.677 -9.604 -2.363 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -9.401 -11.537 -1.534 1.00 50.00 H new ATOM 828 N ILE A 51 -5.565 -2.805 -2.588 1.00 10.00 N ATOM 829 CA ILE A 51 -5.167 -1.698 -3.470 1.00 10.00 C ATOM 830 C ILE A 51 -4.327 -2.302 -4.603 1.00 10.00 C ATOM 831 O ILE A 51 -3.502 -3.180 -4.346 1.00 50.00 O ATOM 832 CB ILE A 51 -4.327 -0.600 -2.704 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.193 0.122 -1.628 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.692 0.431 -3.673 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.380 0.904 -2.170 1.00 50.00 C ATOM 0 H ILE A 51 -4.784 -3.203 -2.067 1.00 10.00 H new ATOM 0 HA ILE A 51 -6.058 -1.200 -3.852 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.513 -1.121 -2.200 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.561 -0.622 -0.921 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.554 0.805 -1.068 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.125 1.166 -3.102 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -3.026 -0.083 -4.366 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.479 0.936 -4.233 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.918 1.369 -1.343 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -6.026 1.677 -2.852 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -7.048 0.228 -2.703 1.00 50.00 H new ATOM 847 N HIS A 52 -4.558 -1.849 -5.849 1.00 10.00 N ATOM 848 CA HIS A 52 -3.744 -2.254 -7.011 1.00 10.00 C ATOM 849 C HIS A 52 -2.263 -1.908 -6.733 1.00 10.00 C ATOM 850 O HIS A 52 -1.974 -0.784 -6.343 1.00 50.00 O ATOM 851 CB HIS A 52 -4.281 -1.542 -8.278 1.00 50.00 C ATOM 852 CG HIS A 52 -3.658 -1.982 -9.579 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.474 -1.476 -10.062 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.089 -2.863 -10.512 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.203 -2.042 -11.220 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.168 -2.881 -11.514 1.00 50.00 N ATOM 0 H HIS A 52 -5.308 -1.197 -6.078 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.811 -3.329 -7.179 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.357 -1.704 -8.337 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.126 -0.469 -8.165 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.998 -3.445 -10.469 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.331 -1.848 -11.827 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.220 -3.454 -12.357 1.00 50.00 H new ATOM 865 N ALA A 53 -1.357 -2.894 -6.923 1.00 10.00 N ATOM 866 CA ALA A 53 0.030 -2.871 -6.384 1.00 10.00 C ATOM 867 C ALA A 53 0.854 -1.639 -6.819 1.00 10.00 C ATOM 868 O ALA A 53 1.678 -1.150 -6.041 1.00 50.00 O ATOM 869 CB ALA A 53 0.753 -4.178 -6.741 1.00 50.00 C ATOM 0 H ALA A 53 -1.566 -3.737 -7.459 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.059 -2.786 -5.301 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.767 -4.153 -6.343 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.214 -5.021 -6.309 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.791 -4.288 -7.825 1.00 50.00 H new ATOM 875 N ALA A 54 0.597 -1.125 -8.040 1.00 10.00 N ATOM 876 CA ALA A 54 1.288 0.073 -8.583 1.00 10.00 C ATOM 877 C ALA A 54 0.891 1.377 -7.834 1.00 10.00 C ATOM 878 O ALA A 54 1.505 2.427 -8.026 1.00 50.00 O ATOM 879 CB ALA A 54 1.001 0.192 -10.092 1.00 50.00 C ATOM 0 H ALA A 54 -0.092 -1.524 -8.678 1.00 10.00 H new ATOM 0 HA ALA A 54 2.359 -0.056 -8.427 1.00 10.00 H new ATOM 0 HB1 ALA A 54 1.508 1.071 -10.491 1.00 50.00 H new ATOM 0 HB2 ALA A 54 1.365 -0.700 -10.603 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.073 0.289 -10.252 1.00 50.00 H new ATOM 885 N HIS A 55 -0.155 1.287 -7.001 1.00 10.00 N ATOM 886 CA HIS A 55 -0.612 2.376 -6.115 1.00 10.00 C ATOM 887 C HIS A 55 -0.160 2.133 -4.660 1.00 10.00 C ATOM 888 O HIS A 55 -0.758 2.670 -3.731 1.00 50.00 O ATOM 889 CB HIS A 55 -2.165 2.514 -6.169 1.00 50.00 C ATOM 890 CG HIS A 55 -2.725 2.994 -7.482 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.346 4.186 -8.063 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.658 2.464 -8.306 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.018 4.368 -9.174 1.00 50.00 C ATOM 894 NE2 HIS A 55 -3.819 3.341 -9.346 1.00 50.00 N ATOM 0 H HIS A 55 -0.720 0.442 -6.920 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.161 3.303 -6.469 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.607 1.545 -5.937 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.479 3.204 -5.385 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -1.649 4.828 -7.686 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.177 1.527 -8.170 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -2.928 5.217 -9.835 1.00 50.00 H new ATOM 903 N VAL A 56 0.905 1.329 -4.461 1.00 10.00 N ATOM 904 CA VAL A 56 1.506 1.095 -3.124 1.00 10.00 C ATOM 905 C VAL A 56 3.043 1.171 -3.238 1.00 10.00 C ATOM 906 O VAL A 56 3.634 0.458 -4.051 1.00 50.00 O ATOM 907 CB VAL A 56 1.103 -0.301 -2.501 1.00 50.00 C ATOM 908 CG1 VAL A 56 1.729 -0.497 -1.095 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.431 -0.492 -2.433 1.00 50.00 C ATOM 0 H VAL A 56 1.373 0.825 -5.215 1.00 10.00 H new ATOM 0 HA VAL A 56 1.121 1.869 -2.460 1.00 10.00 H new ATOM 0 HB VAL A 56 1.504 -1.063 -3.170 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.431 -1.467 -0.696 1.00 50.00 H new ATOM 0 HG12 VAL A 56 2.815 -0.454 -1.171 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.381 0.292 -0.428 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.658 -1.465 -1.998 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.868 0.292 -1.815 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.849 -0.438 -3.438 1.00 50.00 H new ATOM 919 N LYS A 57 3.673 2.035 -2.417 1.00 10.00 N ATOM 920 CA LYS A 57 5.142 2.200 -2.374 1.00 10.00 C ATOM 921 C LYS A 57 5.677 1.740 -1.010 1.00 10.00 C ATOM 922 O LYS A 57 5.171 2.185 0.011 1.00 50.00 O ATOM 923 CB LYS A 57 5.531 3.684 -2.591 1.00 50.00 C ATOM 924 CG LYS A 57 5.078 4.286 -3.942 1.00 50.00 C ATOM 925 CD LYS A 57 5.677 5.690 -4.202 1.00 50.00 C ATOM 926 CE LYS A 57 7.217 5.669 -4.287 1.00 50.00 C ATOM 927 NZ LYS A 57 7.781 7.016 -4.556 1.00 75.00 N ATOM 0 H LYS A 57 3.177 2.640 -1.763 1.00 10.00 H new ATOM 0 HA LYS A 57 5.578 1.595 -3.169 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.103 4.278 -1.784 1.00 50.00 H new ATOM 0 HB3 LYS A 57 6.614 3.775 -2.514 1.00 50.00 H new ATOM 0 HG2 LYS A 57 5.370 3.615 -4.750 1.00 50.00 H new ATOM 0 HG3 LYS A 57 3.990 4.351 -3.960 1.00 50.00 H new ATOM 0 HD2 LYS A 57 5.270 6.088 -5.132 1.00 50.00 H new ATOM 0 HD3 LYS A 57 5.370 6.366 -3.404 1.00 50.00 H new ATOM 0 HE2 LYS A 57 7.626 5.286 -3.352 1.00 50.00 H new ATOM 0 HE3 LYS A 57 7.527 4.983 -5.075 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.818 6.955 -4.605 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.412 7.372 -5.461 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.508 7.666 -3.791 1.00 75.00 H new ATOM 941 N ALA A 58 6.706 0.880 -0.996 1.00 10.00 N ATOM 942 CA ALA A 58 7.338 0.416 0.256 1.00 10.00 C ATOM 943 C ALA A 58 8.094 1.578 0.933 1.00 10.00 C ATOM 944 O ALA A 58 8.989 2.174 0.331 1.00 50.00 O ATOM 945 CB ALA A 58 8.280 -0.767 -0.020 1.00 50.00 C ATOM 0 H ALA A 58 7.123 0.488 -1.840 1.00 10.00 H new ATOM 0 HA ALA A 58 6.558 0.072 0.936 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.736 -1.095 0.914 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.713 -1.590 -0.455 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.060 -0.456 -0.715 1.00 50.00 H new ATOM 951 N ALA A 59 7.712 1.908 2.174 1.00 10.00 N ATOM 952 CA ALA A 59 8.337 2.998 2.951 1.00 10.00 C ATOM 953 C ALA A 59 9.576 2.477 3.699 1.00 10.00 C ATOM 954 O ALA A 59 9.693 1.270 3.954 1.00 50.00 O ATOM 955 CB ALA A 59 7.325 3.604 3.935 1.00 50.00 C ATOM 0 H ALA A 59 6.961 1.429 2.672 1.00 10.00 H new ATOM 0 HA ALA A 59 8.654 3.780 2.262 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.802 4.405 4.499 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.475 4.005 3.382 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.979 2.832 4.622 1.00 50.00 H new