USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 356 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 1 GLY N :NH3+ -144:sc= 0.0101 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -59:sc= 0.859 USER MOD Single : A 3 ASN :FLIP amide:sc= -1.01 F(o=-5.3!,f=-1) USER MOD Single : A 4 SER OG : rot -7:sc= 0.107 USER MOD Single : A 7 ASN : amide:sc= -4.98! C(o=-5!,f=-6.1!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 12 SER OG : rot -13:sc= 1.51 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -170:sc= 0 (180deg=-0.146) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.583! C(o=-6.6!,f=-0.58!) USER MOD Single : A 17 MET CE :methyl -128:sc= 0 (180deg=-0.0676) USER MOD Single : A 18 THR OG1 : rot 63:sc= 0.978 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.3) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -37.625 6.751 -9.233 1.00 1.00 N ATOM 2 CA GLY A 1 -37.474 5.392 -8.632 1.00 1.00 C ATOM 3 C GLY A 1 -37.300 4.353 -9.739 1.00 1.00 C ATOM 4 O GLY A 1 -36.579 4.580 -10.710 1.00 1.00 O ATOM 0 H1 GLY A 1 -37.156 7.453 -8.626 1.00 1.00 H new ATOM 0 H2 GLY A 1 -37.189 6.763 -10.177 1.00 1.00 H new ATOM 0 H3 GLY A 1 -38.635 6.984 -9.315 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -36.613 5.373 -7.964 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -38.350 5.151 -8.029 1.00 1.00 H new ATOM 10 N THR A 2 -37.973 3.212 -9.588 1.00 1.00 N ATOM 11 CA THR A 2 -37.899 2.138 -10.582 1.00 1.00 C ATOM 12 C THR A 2 -36.485 1.553 -10.659 1.00 1.00 C ATOM 13 O THR A 2 -35.501 2.269 -10.469 1.00 1.00 O ATOM 14 CB THR A 2 -38.305 2.678 -11.961 1.00 1.00 C ATOM 15 OG1 THR A 2 -37.171 3.262 -12.588 1.00 1.00 O ATOM 16 CG2 THR A 2 -39.410 3.743 -11.818 1.00 1.00 C ATOM 0 H THR A 2 -38.574 3.007 -8.790 1.00 1.00 H new ATOM 0 HA THR A 2 -38.584 1.346 -10.278 1.00 1.00 H new ATOM 0 HB THR A 2 -38.684 1.854 -12.565 1.00 1.00 H new ATOM 0 HG1 THR A 2 -36.822 3.984 -12.025 1.00 1.00 H new ATOM 0 HG21 THR A 2 -39.686 4.115 -12.804 1.00 1.00 H new ATOM 0 HG22 THR A 2 -40.283 3.299 -11.340 1.00 1.00 H new ATOM 0 HG23 THR A 2 -39.043 4.569 -11.208 1.00 1.00 H new ATOM 24 N ASN A 3 -36.386 0.247 -10.939 1.00 1.00 N ATOM 25 CA ASN A 3 -35.074 -0.402 -11.034 1.00 1.00 C ATOM 26 C ASN A 3 -34.369 0.009 -12.332 1.00 1.00 C ATOM 27 O ASN A 3 -34.088 1.192 -12.531 1.00 1.00 O ATOM 28 CB ASN A 3 -35.227 -1.933 -10.951 1.00 1.00 C ATOM 29 CG ASN A 3 -35.966 -2.312 -9.671 1.00 1.00 C ATOM 30 OD1 ASN A 3 -37.053 -1.670 -9.341 1.00 1.00 O flip ATOM 31 ND2 ASN A 3 -35.543 -3.219 -8.954 1.00 1.00 N flip ATOM 0 H ASN A 3 -37.182 -0.370 -11.101 1.00 1.00 H new ATOM 0 HA ASN A 3 -34.459 -0.076 -10.195 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -35.774 -2.300 -11.819 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -34.246 -2.407 -10.969 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -34.693 -3.720 -9.213 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -36.042 -3.470 -8.101 1.00 1.00 H new ATOM 38 N SER A 4 -34.076 -0.953 -13.210 1.00 1.00 N ATOM 39 CA SER A 4 -33.399 -0.634 -14.467 1.00 1.00 C ATOM 40 C SER A 4 -32.218 0.290 -14.209 1.00 1.00 C ATOM 41 O SER A 4 -32.047 1.300 -14.890 1.00 1.00 O ATOM 42 CB SER A 4 -34.370 0.048 -15.429 1.00 1.00 C ATOM 43 OG SER A 4 -34.630 1.367 -14.969 1.00 1.00 O ATOM 0 H SER A 4 -34.292 -1.941 -13.077 1.00 1.00 H new ATOM 0 HA SER A 4 -33.041 -1.563 -14.911 1.00 1.00 H new ATOM 0 HB2 SER A 4 -33.947 0.076 -16.433 1.00 1.00 H new ATOM 0 HB3 SER A 4 -35.299 -0.519 -15.490 1.00 1.00 H new ATOM 0 HG SER A 4 -34.218 1.494 -14.089 1.00 1.00 H new ATOM 49 N ARG A 5 -31.417 -0.047 -13.205 1.00 1.00 N ATOM 50 CA ARG A 5 -30.266 0.785 -12.859 1.00 1.00 C ATOM 51 C ARG A 5 -29.348 0.988 -14.071 1.00 1.00 C ATOM 52 O ARG A 5 -28.976 2.121 -14.364 1.00 1.00 O ATOM 53 CB ARG A 5 -29.472 0.148 -11.709 1.00 1.00 C ATOM 54 CG ARG A 5 -30.304 0.197 -10.421 1.00 1.00 C ATOM 55 CD ARG A 5 -29.509 -0.417 -9.265 1.00 1.00 C ATOM 56 NE ARG A 5 -30.363 -0.554 -8.088 1.00 1.00 N ATOM 57 CZ ARG A 5 -30.595 0.474 -7.278 1.00 1.00 C ATOM 58 NH1 ARG A 5 -31.383 0.328 -6.246 1.00 1.00 N ATOM 59 NH2 ARG A 5 -30.034 1.630 -7.509 1.00 1.00 N ATOM 0 H ARG A 5 -31.538 -0.876 -12.623 1.00 1.00 H new ATOM 0 HA ARG A 5 -30.641 1.758 -12.541 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -29.223 -0.884 -11.954 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -28.530 0.678 -11.566 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -30.567 1.228 -10.186 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -31.239 -0.346 -10.560 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -29.120 -1.392 -9.558 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -28.650 0.211 -9.030 1.00 1.00 H new ATOM 0 HE ARG A 5 -30.790 -1.457 -7.883 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -31.820 -0.575 -6.062 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -31.561 1.117 -5.625 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -29.416 1.746 -8.312 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -30.213 2.418 -6.886 1.00 1.00 H new ATOM 73 N ARG A 6 -29.015 -0.111 -14.777 1.00 1.00 N ATOM 74 CA ARG A 6 -28.153 -0.076 -15.975 1.00 1.00 C ATOM 75 C ARG A 6 -26.903 0.784 -15.769 1.00 1.00 C ATOM 76 O ARG A 6 -26.970 1.881 -15.225 1.00 1.00 O ATOM 77 CB ARG A 6 -28.933 0.398 -17.218 1.00 1.00 C ATOM 78 CG ARG A 6 -29.472 1.822 -17.038 1.00 1.00 C ATOM 79 CD ARG A 6 -30.073 2.312 -18.357 1.00 1.00 C ATOM 80 NE ARG A 6 -31.282 1.555 -18.668 1.00 1.00 N ATOM 81 CZ ARG A 6 -32.463 1.906 -18.159 1.00 1.00 C ATOM 82 NH1 ARG A 6 -33.539 1.245 -18.484 1.00 1.00 N ATOM 83 NH2 ARG A 6 -32.540 2.905 -17.322 1.00 1.00 N ATOM 0 H ARG A 6 -29.336 -1.048 -14.533 1.00 1.00 H new ATOM 0 HA ARG A 6 -27.822 -1.100 -16.145 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -28.282 0.363 -18.092 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -29.762 -0.284 -17.410 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -30.228 1.839 -16.253 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -28.669 2.489 -16.722 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -30.307 3.374 -18.287 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -29.346 2.199 -19.161 1.00 1.00 H new ATOM 0 HE ARG A 6 -31.222 0.745 -19.285 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -33.478 0.457 -19.129 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -34.441 1.516 -18.093 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -31.697 3.416 -17.058 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -33.443 3.175 -16.932 1.00 1.00 H new ATOM 97 N ASN A 7 -25.745 0.267 -16.201 1.00 1.00 N ATOM 98 CA ASN A 7 -24.490 1.002 -16.041 1.00 1.00 C ATOM 99 C ASN A 7 -24.448 1.639 -14.656 1.00 1.00 C ATOM 100 O ASN A 7 -24.589 2.853 -14.519 1.00 1.00 O ATOM 101 CB ASN A 7 -24.364 2.081 -17.124 1.00 1.00 C ATOM 102 CG ASN A 7 -25.621 2.958 -17.149 1.00 1.00 C ATOM 103 OD1 ASN A 7 -26.534 2.697 -17.934 1.00 1.00 O ATOM 104 ND2 ASN A 7 -25.741 3.977 -16.331 1.00 1.00 N ATOM 0 H ASN A 7 -25.654 -0.641 -16.656 1.00 1.00 H new ATOM 0 HA ASN A 7 -23.654 0.310 -16.145 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -23.486 2.698 -16.932 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -24.219 1.613 -18.098 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -26.586 4.547 -16.348 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -24.989 4.199 -15.679 1.00 1.00 H new ATOM 111 N ARG A 8 -24.292 0.800 -13.630 1.00 1.00 N ATOM 112 CA ARG A 8 -24.277 1.291 -12.245 1.00 1.00 C ATOM 113 C ARG A 8 -23.446 2.568 -12.150 1.00 1.00 C ATOM 114 O ARG A 8 -23.884 3.562 -11.571 1.00 1.00 O ATOM 115 CB ARG A 8 -23.710 0.223 -11.273 1.00 1.00 C ATOM 116 CG ARG A 8 -24.266 0.436 -9.848 1.00 1.00 C ATOM 117 CD ARG A 8 -25.713 -0.082 -9.732 1.00 1.00 C ATOM 118 NE ARG A 8 -26.043 -0.345 -8.332 1.00 1.00 N ATOM 119 CZ ARG A 8 -26.208 0.645 -7.462 1.00 1.00 C ATOM 120 NH1 ARG A 8 -26.507 0.381 -6.218 1.00 1.00 N ATOM 121 NH2 ARG A 8 -26.072 1.882 -7.851 1.00 1.00 N ATOM 0 H ARG A 8 -24.176 -0.209 -13.726 1.00 1.00 H new ATOM 0 HA ARG A 8 -25.306 1.504 -11.955 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -23.972 -0.774 -11.626 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -22.622 0.279 -11.257 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -23.633 -0.081 -9.127 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -24.235 1.496 -9.597 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -26.404 0.653 -10.145 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -25.829 -0.994 -10.318 1.00 1.00 H new ATOM 0 HE ARG A 8 -26.149 -1.309 -8.017 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -26.614 -0.587 -5.914 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -26.633 1.142 -5.551 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -25.839 2.088 -8.822 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -26.198 2.643 -7.184 1.00 1.00 H new ATOM 135 N LEU A 9 -22.255 2.543 -12.736 1.00 1.00 N ATOM 136 CA LEU A 9 -21.383 3.715 -12.724 1.00 1.00 C ATOM 137 C LEU A 9 -20.167 3.471 -13.613 1.00 1.00 C ATOM 138 O LEU A 9 -19.068 3.894 -13.274 1.00 1.00 O ATOM 139 CB LEU A 9 -20.939 4.037 -11.275 1.00 1.00 C ATOM 140 CG LEU A 9 -20.741 5.559 -11.040 1.00 1.00 C ATOM 141 CD1 LEU A 9 -19.694 6.142 -11.999 1.00 1.00 C ATOM 142 CD2 LEU A 9 -22.075 6.319 -11.198 1.00 1.00 C ATOM 0 H LEU A 9 -21.872 1.732 -13.222 1.00 1.00 H new ATOM 0 HA LEU A 9 -21.935 4.570 -13.114 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -21.686 3.659 -10.577 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -20.007 3.515 -11.059 1.00 1.00 H new ATOM 0 HG LEU A 9 -20.381 5.684 -10.019 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -19.580 7.209 -11.808 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -18.739 5.641 -11.843 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -20.019 5.991 -13.028 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -21.910 7.383 -11.029 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -22.463 6.168 -12.205 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -22.796 5.944 -10.472 1.00 1.00 H new ATOM 154 N LEU A 10 -20.379 2.782 -14.749 1.00 1.00 N ATOM 155 CA LEU A 10 -19.291 2.476 -15.707 1.00 1.00 C ATOM 156 C LEU A 10 -17.920 2.544 -15.042 1.00 1.00 C ATOM 157 O LEU A 10 -17.368 3.631 -14.864 1.00 1.00 O ATOM 158 CB LEU A 10 -19.312 3.459 -16.894 1.00 1.00 C ATOM 159 CG LEU A 10 -19.545 4.917 -16.407 1.00 1.00 C ATOM 160 CD1 LEU A 10 -18.774 5.907 -17.298 1.00 1.00 C ATOM 161 CD2 LEU A 10 -21.047 5.265 -16.459 1.00 1.00 C ATOM 0 H LEU A 10 -21.292 2.425 -15.030 1.00 1.00 H new ATOM 0 HA LEU A 10 -19.463 1.461 -16.064 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -18.368 3.400 -17.437 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -20.099 3.175 -17.592 1.00 1.00 H new ATOM 0 HG LEU A 10 -19.187 4.993 -15.380 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -18.946 6.924 -16.946 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -17.708 5.683 -17.253 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -19.121 5.816 -18.327 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -21.195 6.289 -16.115 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -21.407 5.170 -17.483 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -21.601 4.582 -15.815 1.00 1.00 H new ATOM 173 N GLN A 11 -17.375 1.400 -14.667 1.00 1.00 N ATOM 174 CA GLN A 11 -16.074 1.391 -14.005 1.00 1.00 C ATOM 175 C GLN A 11 -16.222 2.064 -12.639 1.00 1.00 C ATOM 176 O GLN A 11 -17.080 2.926 -12.451 1.00 1.00 O ATOM 177 CB GLN A 11 -15.007 2.107 -14.897 1.00 1.00 C ATOM 178 CG GLN A 11 -14.350 3.299 -14.179 1.00 1.00 C ATOM 179 CD GLN A 11 -13.323 3.958 -15.095 1.00 1.00 C ATOM 180 OE1 GLN A 11 -12.664 3.280 -15.885 1.00 1.00 O ATOM 181 NE2 GLN A 11 -13.139 5.250 -15.032 1.00 1.00 N ATOM 0 H GLN A 11 -17.798 0.482 -14.803 1.00 1.00 H new ATOM 0 HA GLN A 11 -15.728 0.368 -13.857 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -14.238 1.390 -15.185 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -15.479 2.455 -15.816 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -15.111 4.024 -13.890 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -13.868 2.961 -13.262 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -13.684 5.812 -14.378 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -12.450 5.697 -15.637 1.00 1.00 H new ATOM 190 N SER A 12 -15.386 1.664 -11.702 1.00 1.00 N ATOM 191 CA SER A 12 -15.427 2.235 -10.348 1.00 1.00 C ATOM 192 C SER A 12 -16.798 1.998 -9.683 1.00 1.00 C ATOM 193 O SER A 12 -17.721 2.797 -9.841 1.00 1.00 O ATOM 194 CB SER A 12 -15.137 3.739 -10.425 1.00 1.00 C ATOM 195 OG SER A 12 -16.326 4.446 -10.755 1.00 1.00 O ATOM 0 H SER A 12 -14.670 0.951 -11.840 1.00 1.00 H new ATOM 0 HA SER A 12 -14.670 1.741 -9.739 1.00 1.00 H new ATOM 0 HB2 SER A 12 -14.747 4.092 -9.470 1.00 1.00 H new ATOM 0 HB3 SER A 12 -14.369 3.932 -11.174 1.00 1.00 H new ATOM 0 HG SER A 12 -17.009 3.813 -11.061 1.00 1.00 H new ATOM 201 N ASP A 13 -16.923 0.895 -8.936 1.00 1.00 N ATOM 202 CA ASP A 13 -18.187 0.570 -8.251 1.00 1.00 C ATOM 203 C ASP A 13 -18.512 1.615 -7.190 1.00 1.00 C ATOM 204 O ASP A 13 -17.615 2.196 -6.580 1.00 1.00 O ATOM 205 CB ASP A 13 -18.109 -0.805 -7.574 1.00 1.00 C ATOM 206 CG ASP A 13 -19.419 -1.098 -6.847 1.00 1.00 C ATOM 207 OD1 ASP A 13 -19.367 -1.387 -5.663 1.00 1.00 O ATOM 208 OD2 ASP A 13 -20.458 -1.027 -7.484 1.00 1.00 O ATOM 0 H ASP A 13 -16.175 0.217 -8.789 1.00 1.00 H new ATOM 0 HA ASP A 13 -18.970 0.559 -9.009 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -17.915 -1.577 -8.319 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -17.278 -0.827 -6.869 1.00 1.00 H new ATOM 213 N TYR A 14 -19.802 1.851 -6.972 1.00 1.00 N ATOM 214 CA TYR A 14 -20.232 2.822 -5.989 1.00 1.00 C ATOM 215 C TYR A 14 -19.754 2.466 -4.583 1.00 1.00 C ATOM 216 O TYR A 14 -19.837 3.300 -3.683 1.00 1.00 O ATOM 217 CB TYR A 14 -21.763 2.929 -6.013 1.00 1.00 C ATOM 218 CG TYR A 14 -22.200 4.067 -5.129 1.00 1.00 C ATOM 219 CD1 TYR A 14 -22.410 5.336 -5.677 1.00 1.00 C ATOM 220 CD2 TYR A 14 -22.378 3.855 -3.758 1.00 1.00 C ATOM 221 CE1 TYR A 14 -22.796 6.397 -4.850 1.00 1.00 C ATOM 222 CE2 TYR A 14 -22.767 4.912 -2.931 1.00 1.00 C ATOM 223 CZ TYR A 14 -22.975 6.186 -3.477 1.00 1.00 C ATOM 224 OH TYR A 14 -23.352 7.231 -2.661 1.00 1.00 O ATOM 0 H TYR A 14 -20.561 1.381 -7.465 1.00 1.00 H new ATOM 0 HA TYR A 14 -19.786 3.782 -6.249 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -22.111 3.092 -7.033 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -22.209 1.996 -5.670 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -22.275 5.497 -6.736 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -22.215 2.873 -3.338 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -22.956 7.379 -5.271 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -22.907 4.748 -1.873 1.00 1.00 H new ATOM 0 HH TYR A 14 -23.433 6.912 -1.738 1.00 1.00 H new ATOM 234 N MET A 15 -19.257 1.234 -4.412 1.00 1.00 N ATOM 235 CA MET A 15 -18.761 0.742 -3.109 1.00 1.00 C ATOM 236 C MET A 15 -19.198 1.637 -1.952 1.00 1.00 C ATOM 237 O MET A 15 -18.422 2.458 -1.461 1.00 1.00 O ATOM 238 CB MET A 15 -17.228 0.621 -3.131 1.00 1.00 C ATOM 239 CG MET A 15 -16.701 0.067 -1.794 1.00 1.00 C ATOM 240 SD MET A 15 -17.408 -1.572 -1.467 1.00 1.00 S ATOM 241 CE MET A 15 -18.160 -1.207 0.143 1.00 1.00 C ATOM 0 H MET A 15 -19.185 0.550 -5.165 1.00 1.00 H new ATOM 0 HA MET A 15 -19.200 -0.242 -2.948 1.00 1.00 H new ATOM 0 HB2 MET A 15 -16.923 -0.035 -3.946 1.00 1.00 H new ATOM 0 HB3 MET A 15 -16.785 1.598 -3.324 1.00 1.00 H new ATOM 0 HG2 MET A 15 -15.613 0.002 -1.823 1.00 1.00 H new ATOM 0 HG3 MET A 15 -16.958 0.749 -0.984 1.00 1.00 H new ATOM 0 HE1 MET A 15 -18.499 -2.134 0.605 1.00 1.00 H new ATOM 0 HE2 MET A 15 -17.424 -0.728 0.788 1.00 1.00 H new ATOM 0 HE3 MET A 15 -19.010 -0.539 0.004 1.00 1.00 H new ATOM 251 N ASN A 16 -20.463 1.484 -1.554 1.00 1.00 N ATOM 252 CA ASN A 16 -21.042 2.286 -0.459 1.00 1.00 C ATOM 253 C ASN A 16 -19.972 2.664 0.563 1.00 1.00 C ATOM 254 O ASN A 16 -19.006 1.929 0.751 1.00 1.00 O ATOM 255 CB ASN A 16 -22.168 1.519 0.263 1.00 1.00 C ATOM 256 CG ASN A 16 -22.847 2.426 1.290 1.00 1.00 C ATOM 257 OD1 ASN A 16 -22.674 3.720 1.228 1.00 1.00 O flip ATOM 258 ND2 ASN A 16 -23.552 1.942 2.177 1.00 1.00 N flip ATOM 0 H ASN A 16 -21.110 0.814 -1.969 1.00 1.00 H new ATOM 0 HA ASN A 16 -21.455 3.189 -0.909 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -22.901 1.166 -0.462 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -21.759 0.638 0.758 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -23.688 0.932 2.226 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -24.000 2.551 2.862 1.00 1.00 H new ATOM 265 N MET A 17 -20.140 3.833 1.164 1.00 1.00 N ATOM 266 CA MET A 17 -19.176 4.369 2.139 1.00 1.00 C ATOM 267 C MET A 17 -18.080 5.141 1.395 1.00 1.00 C ATOM 268 O MET A 17 -17.680 6.224 1.821 1.00 1.00 O ATOM 269 CB MET A 17 -18.531 3.272 3.036 1.00 1.00 C ATOM 270 CG MET A 17 -19.596 2.309 3.650 1.00 1.00 C ATOM 271 SD MET A 17 -19.327 0.614 3.048 1.00 1.00 S ATOM 272 CE MET A 17 -20.859 -0.142 3.664 1.00 1.00 C ATOM 0 H MET A 17 -20.942 4.441 0.997 1.00 1.00 H new ATOM 0 HA MET A 17 -19.730 5.029 2.806 1.00 1.00 H new ATOM 0 HB2 MET A 17 -17.819 2.695 2.446 1.00 1.00 H new ATOM 0 HB3 MET A 17 -17.968 3.747 3.839 1.00 1.00 H new ATOM 0 HG2 MET A 17 -19.533 2.331 4.738 1.00 1.00 H new ATOM 0 HG3 MET A 17 -20.598 2.644 3.382 1.00 1.00 H new ATOM 0 HE1 MET A 17 -20.618 -1.037 4.237 1.00 1.00 H new ATOM 0 HE2 MET A 17 -21.384 0.568 4.303 1.00 1.00 H new ATOM 0 HE3 MET A 17 -21.496 -0.411 2.822 1.00 1.00 H new ATOM 282 N THR A 18 -17.614 4.586 0.270 1.00 1.00 N ATOM 283 CA THR A 18 -16.581 5.248 -0.529 1.00 1.00 C ATOM 284 C THR A 18 -16.149 4.351 -1.719 1.00 1.00 C ATOM 285 O THR A 18 -16.026 3.136 -1.552 1.00 1.00 O ATOM 286 CB THR A 18 -15.383 5.595 0.393 1.00 1.00 C ATOM 287 OG1 THR A 18 -15.419 6.983 0.699 1.00 1.00 O ATOM 288 CG2 THR A 18 -14.032 5.268 -0.261 1.00 1.00 C ATOM 0 H THR A 18 -17.932 3.691 -0.103 1.00 1.00 H new ATOM 0 HA THR A 18 -16.976 6.170 -0.956 1.00 1.00 H new ATOM 0 HB THR A 18 -15.475 4.990 1.295 1.00 1.00 H new ATOM 0 HG1 THR A 18 -16.236 7.186 1.201 1.00 1.00 H new ATOM 0 HG21 THR A 18 -13.224 5.528 0.423 1.00 1.00 H new ATOM 0 HG22 THR A 18 -13.986 4.203 -0.488 1.00 1.00 H new ATOM 0 HG23 THR A 18 -13.926 5.840 -1.183 1.00 1.00 H new ATOM 296 N PRO A 19 -15.893 4.904 -2.905 1.00 1.00 N ATOM 297 CA PRO A 19 -15.437 4.083 -4.068 1.00 1.00 C ATOM 298 C PRO A 19 -14.276 3.163 -3.692 1.00 1.00 C ATOM 299 O PRO A 19 -13.385 3.562 -2.942 1.00 1.00 O ATOM 300 CB PRO A 19 -14.974 5.117 -5.111 1.00 1.00 C ATOM 301 CG PRO A 19 -15.697 6.381 -4.780 1.00 1.00 C ATOM 302 CD PRO A 19 -16.028 6.336 -3.277 1.00 1.00 C ATOM 0 HA PRO A 19 -16.232 3.432 -4.433 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -13.894 5.261 -5.066 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -15.210 4.785 -6.122 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -15.080 7.249 -5.012 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -16.608 6.470 -5.372 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -15.345 6.961 -2.702 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -17.036 6.703 -3.082 1.00 1.00 H new ATOM 310 N ARG A 20 -14.299 1.936 -4.218 1.00 1.00 N ATOM 311 CA ARG A 20 -13.240 0.955 -3.939 1.00 1.00 C ATOM 312 C ARG A 20 -11.882 1.641 -3.805 1.00 1.00 C ATOM 313 O ARG A 20 -11.628 2.655 -4.451 1.00 1.00 O ATOM 314 CB ARG A 20 -13.153 -0.103 -5.058 1.00 1.00 C ATOM 315 CG ARG A 20 -12.985 0.573 -6.444 1.00 1.00 C ATOM 316 CD ARG A 20 -12.075 -0.273 -7.345 1.00 1.00 C ATOM 317 NE ARG A 20 -12.180 0.185 -8.725 1.00 1.00 N ATOM 318 CZ ARG A 20 -11.699 1.368 -9.099 1.00 1.00 C ATOM 319 NH1 ARG A 20 -11.816 1.757 -10.339 1.00 1.00 N ATOM 320 NH2 ARG A 20 -11.118 2.143 -8.225 1.00 1.00 N ATOM 0 H ARG A 20 -15.035 1.596 -4.837 1.00 1.00 H new ATOM 0 HA ARG A 20 -13.496 0.466 -2.999 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -12.312 -0.770 -4.869 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -14.054 -0.717 -5.055 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -13.960 0.698 -6.915 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -12.561 1.569 -6.321 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -11.042 -0.199 -7.006 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -12.358 -1.324 -7.279 1.00 1.00 H new ATOM 0 HE ARG A 20 -12.631 -0.413 -9.417 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -12.276 1.154 -11.021 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -11.447 2.664 -10.626 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -11.032 1.842 -7.254 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -10.750 3.050 -8.513 1.00 1.00 H new ATOM 334 N ARG A 21 -11.018 1.083 -2.958 1.00 1.00 N ATOM 335 CA ARG A 21 -9.686 1.657 -2.745 1.00 1.00 C ATOM 336 C ARG A 21 -9.098 2.154 -4.072 1.00 1.00 C ATOM 337 O ARG A 21 -9.460 1.652 -5.137 1.00 1.00 O ATOM 338 CB ARG A 21 -8.753 0.608 -2.103 1.00 1.00 C ATOM 339 CG ARG A 21 -9.115 -0.807 -2.587 1.00 1.00 C ATOM 340 CD ARG A 21 -9.008 -0.896 -4.115 1.00 1.00 C ATOM 341 NE ARG A 21 -8.747 -2.274 -4.520 1.00 1.00 N ATOM 342 CZ ARG A 21 -7.588 -2.866 -4.248 1.00 1.00 C ATOM 343 NH1 ARG A 21 -7.380 -4.103 -4.616 1.00 1.00 N ATOM 344 NH2 ARG A 21 -6.652 -2.210 -3.618 1.00 1.00 N ATOM 0 H ARG A 21 -11.211 0.243 -2.412 1.00 1.00 H new ATOM 0 HA ARG A 21 -9.776 2.507 -2.069 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -7.717 0.831 -2.357 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -8.833 0.658 -1.017 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -8.449 -1.537 -2.127 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -10.128 -1.057 -2.272 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -9.932 -0.543 -4.573 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -8.208 -0.247 -4.470 1.00 1.00 H new ATOM 0 HE ARG A 21 -9.468 -2.793 -5.021 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -8.108 -4.616 -5.113 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -6.490 -4.555 -4.406 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -6.810 -1.243 -3.334 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -5.763 -2.664 -3.409 1.00 1.00 H new ATOM 358 N PRO A 22 -8.211 3.124 -4.040 1.00 1.00 N ATOM 359 CA PRO A 22 -7.592 3.672 -5.283 1.00 1.00 C ATOM 360 C PRO A 22 -6.604 2.685 -5.895 1.00 1.00 C ATOM 361 O PRO A 22 -5.532 2.438 -5.343 1.00 1.00 O ATOM 362 CB PRO A 22 -6.879 4.940 -4.799 1.00 1.00 C ATOM 363 CG PRO A 22 -6.535 4.645 -3.379 1.00 1.00 C ATOM 364 CD PRO A 22 -7.698 3.811 -2.836 1.00 1.00 C ATOM 0 HA PRO A 22 -8.324 3.868 -6.066 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -5.987 5.146 -5.391 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -7.524 5.815 -4.879 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -5.595 4.098 -3.309 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -6.412 5.565 -2.807 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -7.366 3.101 -2.078 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -8.461 4.437 -2.374 1.00 1.00 H new ATOM 372 N GLY A 23 -6.973 2.138 -7.042 1.00 1.00 N ATOM 373 CA GLY A 23 -6.107 1.182 -7.728 1.00 1.00 C ATOM 374 C GLY A 23 -4.730 1.791 -7.946 1.00 1.00 C ATOM 375 O GLY A 23 -4.543 2.621 -8.836 1.00 1.00 O ATOM 0 H GLY A 23 -7.855 2.334 -7.516 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.021 0.269 -7.139 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.546 0.903 -8.686 1.00 1.00 H new ATOM 379 N LEU A 24 -3.769 1.375 -7.124 1.00 1.00 N ATOM 380 CA LEU A 24 -2.391 1.885 -7.224 1.00 1.00 C ATOM 381 C LEU A 24 -1.452 0.781 -7.693 1.00 1.00 C ATOM 382 O LEU A 24 -0.249 0.829 -7.444 1.00 1.00 O ATOM 383 CB LEU A 24 -1.917 2.446 -5.864 1.00 1.00 C ATOM 384 CG LEU A 24 -2.559 3.833 -5.613 1.00 1.00 C ATOM 385 CD1 LEU A 24 -2.680 4.087 -4.105 1.00 1.00 C ATOM 386 CD2 LEU A 24 -1.695 4.944 -6.233 1.00 1.00 C ATOM 0 H LEU A 24 -3.912 0.689 -6.382 1.00 1.00 H new ATOM 0 HA LEU A 24 -2.377 2.694 -7.955 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.189 1.759 -5.063 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -0.830 2.532 -5.855 1.00 1.00 H new ATOM 0 HG LEU A 24 -3.547 3.841 -6.073 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.132 5.064 -3.936 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.305 3.315 -3.655 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -1.689 4.062 -3.651 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -2.160 5.912 -6.048 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -0.702 4.926 -5.784 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -1.610 4.782 -7.308 1.00 1.00 H new ATOM 398 N THR A 25 -2.017 -0.215 -8.377 1.00 1.00 N ATOM 399 CA THR A 25 -1.222 -1.345 -8.892 1.00 1.00 C ATOM 400 C THR A 25 -0.805 -1.104 -10.349 1.00 1.00 C ATOM 401 O THR A 25 0.371 -1.219 -10.690 1.00 1.00 O ATOM 402 CB THR A 25 -2.031 -2.660 -8.809 1.00 1.00 C ATOM 403 OG1 THR A 25 -3.358 -2.426 -9.264 1.00 1.00 O ATOM 404 CG2 THR A 25 -2.080 -3.212 -7.367 1.00 1.00 C ATOM 0 H THR A 25 -3.013 -0.268 -8.589 1.00 1.00 H new ATOM 0 HA THR A 25 -0.328 -1.427 -8.274 1.00 1.00 H new ATOM 0 HB THR A 25 -1.535 -3.399 -9.438 1.00 1.00 H new ATOM 0 HG1 THR A 25 -3.873 -3.259 -9.214 1.00 1.00 H new ATOM 0 HG21 THR A 25 -2.657 -4.136 -7.351 1.00 1.00 H new ATOM 0 HG22 THR A 25 -1.066 -3.411 -7.019 1.00 1.00 H new ATOM 0 HG23 THR A 25 -2.551 -2.479 -6.712 1.00 1.00 H new ATOM 412 N ARG A 26 -1.772 -0.778 -11.202 1.00 1.00 N ATOM 413 CA ARG A 26 -1.487 -0.537 -12.620 1.00 1.00 C ATOM 414 C ARG A 26 -0.277 0.381 -12.780 1.00 1.00 C ATOM 415 O ARG A 26 -0.015 1.235 -11.933 1.00 1.00 O ATOM 416 CB ARG A 26 -2.701 0.094 -13.316 1.00 1.00 C ATOM 417 CG ARG A 26 -3.132 1.351 -12.554 1.00 1.00 C ATOM 418 CD ARG A 26 -4.355 1.969 -13.235 1.00 1.00 C ATOM 419 NE ARG A 26 -5.526 1.116 -13.043 1.00 1.00 N ATOM 420 CZ ARG A 26 -6.289 1.225 -11.957 1.00 1.00 C ATOM 421 NH1 ARG A 26 -7.334 0.458 -11.813 1.00 1.00 N ATOM 422 NH2 ARG A 26 -5.989 2.100 -11.036 1.00 1.00 N ATOM 0 H ARG A 26 -2.753 -0.674 -10.943 1.00 1.00 H new ATOM 0 HA ARG A 26 -1.268 -1.499 -13.084 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.451 0.348 -14.346 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -3.523 -0.620 -13.354 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.367 1.099 -11.520 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.314 2.071 -12.528 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -4.547 2.960 -12.824 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -4.161 2.098 -14.300 1.00 1.00 H new ATOM 0 HE ARG A 26 -5.763 0.424 -13.754 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -7.568 -0.226 -12.533 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -7.918 0.542 -10.981 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -5.171 2.699 -11.149 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -6.572 2.185 -10.204 1.00 1.00 H new ATOM 436 N LYS A 27 0.451 0.196 -13.880 1.00 1.00 N ATOM 437 CA LYS A 27 1.629 1.005 -14.166 1.00 1.00 C ATOM 438 C LYS A 27 2.721 0.753 -13.109 1.00 1.00 C ATOM 439 O LYS A 27 2.414 0.703 -11.917 1.00 1.00 O ATOM 440 CB LYS A 27 1.214 2.494 -14.173 1.00 1.00 C ATOM 441 CG LYS A 27 2.033 3.311 -15.203 1.00 1.00 C ATOM 442 CD LYS A 27 1.240 4.558 -15.637 1.00 1.00 C ATOM 443 CE LYS A 27 0.267 4.198 -16.769 1.00 1.00 C ATOM 444 NZ LYS A 27 -0.488 5.416 -17.177 1.00 1.00 N ATOM 0 H LYS A 27 0.243 -0.509 -14.587 1.00 1.00 H new ATOM 0 HA LYS A 27 2.037 0.734 -15.140 1.00 1.00 H new ATOM 0 HB2 LYS A 27 0.152 2.575 -14.406 1.00 1.00 H new ATOM 0 HB3 LYS A 27 1.356 2.916 -13.178 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.986 3.610 -14.767 1.00 1.00 H new ATOM 0 HG3 LYS A 27 2.259 2.693 -16.072 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.689 4.961 -14.788 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.926 5.337 -15.971 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.815 3.794 -17.620 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.423 3.422 -16.437 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.148 5.175 -17.944 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.022 5.782 -16.363 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 0.178 6.142 -17.509 1.00 1.00 H new ATOM 458 N PRO A 28 3.975 0.591 -13.493 1.00 1.00 N ATOM 459 CA PRO A 28 5.076 0.344 -12.513 1.00 1.00 C ATOM 460 C PRO A 28 5.440 1.612 -11.751 1.00 1.00 C ATOM 461 O PRO A 28 5.260 2.722 -12.254 1.00 1.00 O ATOM 462 CB PRO A 28 6.234 -0.133 -13.395 1.00 1.00 C ATOM 463 CG PRO A 28 6.021 0.575 -14.688 1.00 1.00 C ATOM 464 CD PRO A 28 4.502 0.632 -14.877 1.00 1.00 C ATOM 0 HA PRO A 28 4.804 -0.378 -11.743 1.00 1.00 H new ATOM 0 HB2 PRO A 28 7.199 0.120 -12.956 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.216 -1.215 -13.525 1.00 1.00 H new ATOM 0 HG2 PRO A 28 6.451 1.576 -14.663 1.00 1.00 H new ATOM 0 HG3 PRO A 28 6.499 0.043 -15.510 1.00 1.00 H new ATOM 0 HD2 PRO A 28 4.197 1.541 -15.395 1.00 1.00 H new ATOM 0 HD3 PRO A 28 4.140 -0.209 -15.469 1.00 1.00 H new ATOM 472 N TYR A 29 5.959 1.443 -10.535 1.00 1.00 N ATOM 473 CA TYR A 29 6.355 2.581 -9.705 1.00 1.00 C ATOM 474 C TYR A 29 7.867 2.601 -9.521 1.00 1.00 C ATOM 475 O TYR A 29 8.396 3.506 -8.874 1.00 1.00 O ATOM 476 CB TYR A 29 5.676 2.502 -8.332 1.00 1.00 C ATOM 477 CG TYR A 29 5.850 3.822 -7.612 1.00 1.00 C ATOM 478 CD1 TYR A 29 6.881 3.984 -6.677 1.00 1.00 C ATOM 479 CD2 TYR A 29 4.980 4.886 -7.885 1.00 1.00 C ATOM 480 CE1 TYR A 29 7.040 5.208 -6.015 1.00 1.00 C ATOM 481 CE2 TYR A 29 5.140 6.109 -7.221 1.00 1.00 C ATOM 482 CZ TYR A 29 6.168 6.270 -6.289 1.00 1.00 C ATOM 483 OH TYR A 29 6.325 7.477 -5.637 1.00 1.00 O ATOM 0 H TYR A 29 6.115 0.532 -10.104 1.00 1.00 H new ATOM 0 HA TYR A 29 6.042 3.496 -10.208 1.00 1.00 H new ATOM 0 HB2 TYR A 29 4.616 2.276 -8.450 1.00 1.00 H new ATOM 0 HB3 TYR A 29 6.111 1.694 -7.744 1.00 1.00 H new ATOM 0 HD1 TYR A 29 7.553 3.165 -6.467 1.00 1.00 H new ATOM 0 HD2 TYR A 29 4.186 4.763 -8.607 1.00 1.00 H new ATOM 0 HE1 TYR A 29 7.834 5.333 -5.294 1.00 1.00 H new ATOM 0 HE2 TYR A 29 4.468 6.928 -7.430 1.00 1.00 H new ATOM 0 HH TYR A 29 5.639 8.106 -5.943 1.00 1.00 H new ATOM 493 N GLN A 30 8.553 1.590 -10.087 1.00 1.00 N ATOM 494 CA GLN A 30 10.027 1.469 -9.979 1.00 1.00 C ATOM 495 C GLN A 30 10.544 2.176 -8.727 1.00 1.00 C ATOM 496 O GLN A 30 11.209 3.206 -8.812 1.00 1.00 O ATOM 497 CB GLN A 30 10.732 2.034 -11.233 1.00 1.00 C ATOM 498 CG GLN A 30 10.559 3.573 -11.339 1.00 1.00 C ATOM 499 CD GLN A 30 10.327 3.990 -12.794 1.00 1.00 C ATOM 500 OE1 GLN A 30 10.683 3.254 -13.714 1.00 1.00 O ATOM 501 NE2 GLN A 30 9.743 5.126 -13.053 1.00 1.00 N ATOM 0 H GLN A 30 8.114 0.843 -10.625 1.00 1.00 H new ATOM 0 HA GLN A 30 10.260 0.407 -9.903 1.00 1.00 H new ATOM 0 HB2 GLN A 30 11.793 1.788 -11.197 1.00 1.00 H new ATOM 0 HB3 GLN A 30 10.325 1.559 -12.126 1.00 1.00 H new ATOM 0 HG2 GLN A 30 9.717 3.893 -10.725 1.00 1.00 H new ATOM 0 HG3 GLN A 30 11.446 4.072 -10.949 1.00 1.00 H new ATOM 0 HE21 GLN A 30 9.449 5.734 -12.289 1.00 1.00 H new ATOM 0 HE22 GLN A 30 9.580 5.407 -14.020 1.00 1.00 H new ATOM 510 N PRO A 31 10.230 1.647 -7.572 1.00 1.00 N ATOM 511 CA PRO A 31 10.649 2.247 -6.269 1.00 1.00 C ATOM 512 C PRO A 31 12.147 2.529 -6.200 1.00 1.00 C ATOM 513 O PRO A 31 12.570 3.479 -5.547 1.00 1.00 O ATOM 514 CB PRO A 31 10.217 1.200 -5.230 1.00 1.00 C ATOM 515 CG PRO A 31 9.107 0.437 -5.886 1.00 1.00 C ATOM 516 CD PRO A 31 9.437 0.416 -7.379 1.00 1.00 C ATOM 0 HA PRO A 31 10.192 3.223 -6.105 1.00 1.00 H new ATOM 0 HB2 PRO A 31 11.045 0.542 -4.965 1.00 1.00 H new ATOM 0 HB3 PRO A 31 9.879 1.674 -4.309 1.00 1.00 H new ATOM 0 HG2 PRO A 31 9.040 -0.575 -5.487 1.00 1.00 H new ATOM 0 HG3 PRO A 31 8.144 0.916 -5.706 1.00 1.00 H new ATOM 0 HD2 PRO A 31 10.004 -0.474 -7.653 1.00 1.00 H new ATOM 0 HD3 PRO A 31 8.534 0.420 -7.990 1.00 1.00 H new ATOM 524 N TYR A 32 12.936 1.704 -6.881 1.00 1.00 N ATOM 525 CA TYR A 32 14.399 1.874 -6.900 1.00 1.00 C ATOM 526 C TYR A 32 14.930 2.259 -5.505 1.00 1.00 C ATOM 527 O TYR A 32 14.802 3.396 -5.053 1.00 1.00 O ATOM 528 CB TYR A 32 14.796 2.925 -7.971 1.00 1.00 C ATOM 529 CG TYR A 32 14.792 4.323 -7.390 1.00 1.00 C ATOM 530 CD1 TYR A 32 13.603 5.061 -7.332 1.00 1.00 C ATOM 531 CD2 TYR A 32 15.978 4.864 -6.880 1.00 1.00 C ATOM 532 CE1 TYR A 32 13.602 6.338 -6.763 1.00 1.00 C ATOM 533 CE2 TYR A 32 15.977 6.144 -6.317 1.00 1.00 C ATOM 534 CZ TYR A 32 14.790 6.880 -6.257 1.00 1.00 C ATOM 535 OH TYR A 32 14.789 8.136 -5.688 1.00 1.00 O ATOM 0 H TYR A 32 12.596 0.912 -7.427 1.00 1.00 H new ATOM 0 HA TYR A 32 14.860 0.923 -7.167 1.00 1.00 H new ATOM 0 HB2 TYR A 32 15.786 2.693 -8.363 1.00 1.00 H new ATOM 0 HB3 TYR A 32 14.102 2.874 -8.810 1.00 1.00 H new ATOM 0 HD1 TYR A 32 12.688 4.644 -7.726 1.00 1.00 H new ATOM 0 HD2 TYR A 32 16.894 4.293 -6.921 1.00 1.00 H new ATOM 0 HE1 TYR A 32 12.685 6.906 -6.714 1.00 1.00 H new ATOM 0 HE2 TYR A 32 16.893 6.564 -5.929 1.00 1.00 H new ATOM 0 HH TYR A 32 15.694 8.359 -5.387 1.00 1.00 H new ATOM 545 N ALA A 33 15.525 1.288 -4.822 1.00 1.00 N ATOM 546 CA ALA A 33 16.073 1.511 -3.477 1.00 1.00 C ATOM 547 C ALA A 33 17.599 1.464 -3.504 1.00 1.00 C ATOM 548 O ALA A 33 18.172 0.383 -3.377 1.00 1.00 O ATOM 549 CB ALA A 33 15.576 0.409 -2.534 1.00 1.00 C ATOM 0 H ALA A 33 15.643 0.337 -5.172 1.00 1.00 H new ATOM 0 HA ALA A 33 15.744 2.491 -3.131 1.00 1.00 H new ATOM 0 HB1 ALA A 33 15.982 0.574 -1.536 1.00 1.00 H new ATOM 0 HB2 ALA A 33 14.487 0.431 -2.491 1.00 1.00 H new ATOM 0 HB3 ALA A 33 15.905 -0.562 -2.904 1.00 1.00 H new ATOM 555 N PRO A 34 18.285 2.574 -3.662 1.00 1.00 N ATOM 556 CA PRO A 34 19.772 2.550 -3.684 1.00 1.00 C ATOM 557 C PRO A 34 20.324 1.812 -2.472 1.00 1.00 C ATOM 558 O PRO A 34 20.134 2.246 -1.335 1.00 1.00 O ATOM 559 CB PRO A 34 20.172 4.035 -3.676 1.00 1.00 C ATOM 560 CG PRO A 34 18.989 4.757 -4.238 1.00 1.00 C ATOM 561 CD PRO A 34 17.756 3.940 -3.836 1.00 1.00 C ATOM 0 HA PRO A 34 20.172 2.023 -4.550 1.00 1.00 H new ATOM 0 HB2 PRO A 34 20.400 4.377 -2.666 1.00 1.00 H new ATOM 0 HB3 PRO A 34 21.063 4.207 -4.280 1.00 1.00 H new ATOM 0 HG2 PRO A 34 18.929 5.771 -3.843 1.00 1.00 H new ATOM 0 HG3 PRO A 34 19.064 4.841 -5.322 1.00 1.00 H new ATOM 0 HD2 PRO A 34 17.308 4.316 -2.916 1.00 1.00 H new ATOM 0 HD3 PRO A 34 16.984 3.976 -4.604 1.00 1.00 H new ATOM 569 N ALA A 35 21.011 0.697 -2.724 1.00 1.00 N ATOM 570 CA ALA A 35 21.597 -0.105 -1.638 1.00 1.00 C ATOM 571 C ALA A 35 23.119 -0.080 -1.712 1.00 1.00 C ATOM 572 O ALA A 35 23.760 0.570 -0.888 1.00 1.00 O ATOM 573 CB ALA A 35 21.090 -1.564 -1.686 1.00 1.00 C ATOM 0 H ALA A 35 21.177 0.327 -3.660 1.00 1.00 H new ATOM 0 HA ALA A 35 21.282 0.338 -0.693 1.00 1.00 H new ATOM 0 HB1 ALA A 35 21.540 -2.132 -0.872 1.00 1.00 H new ATOM 0 HB2 ALA A 35 20.005 -1.576 -1.581 1.00 1.00 H new ATOM 0 HB3 ALA A 35 21.367 -2.014 -2.639 1.00 1.00 H new ATOM 579 N ARG A 36 23.678 -0.793 -2.703 1.00 1.00 N ATOM 580 CA ARG A 36 25.138 -0.877 -2.915 1.00 1.00 C ATOM 581 C ARG A 36 25.946 -0.425 -1.687 1.00 1.00 C ATOM 582 O ARG A 36 26.031 0.762 -1.382 1.00 1.00 O ATOM 583 CB ARG A 36 25.536 -0.060 -4.158 1.00 1.00 C ATOM 584 CG ARG A 36 25.091 1.403 -4.022 1.00 1.00 C ATOM 585 CD ARG A 36 25.236 2.099 -5.381 1.00 1.00 C ATOM 586 NE ARG A 36 24.298 1.531 -6.346 1.00 1.00 N ATOM 587 CZ ARG A 36 23.035 1.946 -6.400 1.00 1.00 C ATOM 588 NH1 ARG A 36 22.215 1.434 -7.276 1.00 1.00 N ATOM 589 NH2 ARG A 36 22.618 2.866 -5.579 1.00 1.00 N ATOM 0 H ARG A 36 23.134 -1.328 -3.380 1.00 1.00 H new ATOM 0 HA ARG A 36 25.381 -1.927 -3.076 1.00 1.00 H new ATOM 0 HB2 ARG A 36 26.616 -0.104 -4.295 1.00 1.00 H new ATOM 0 HB3 ARG A 36 25.084 -0.500 -5.047 1.00 1.00 H new ATOM 0 HG2 ARG A 36 24.056 1.451 -3.683 1.00 1.00 H new ATOM 0 HG3 ARG A 36 25.696 1.912 -3.272 1.00 1.00 H new ATOM 0 HD2 ARG A 36 25.052 3.168 -5.271 1.00 1.00 H new ATOM 0 HD3 ARG A 36 26.257 1.987 -5.747 1.00 1.00 H new ATOM 0 HE ARG A 36 24.616 0.805 -6.988 1.00 1.00 H new ATOM 0 HH11 ARG A 36 22.542 0.714 -7.921 1.00 1.00 H new ATOM 0 HH12 ARG A 36 21.247 1.753 -7.316 1.00 1.00 H new ATOM 0 HH21 ARG A 36 23.259 3.268 -4.895 1.00 1.00 H new ATOM 0 HH22 ARG A 36 21.650 3.185 -5.619 1.00 1.00 H new ATOM 603 N ASP A 37 26.538 -1.385 -0.980 1.00 1.00 N ATOM 604 CA ASP A 37 27.326 -1.059 0.212 1.00 1.00 C ATOM 605 C ASP A 37 28.508 -0.184 -0.171 1.00 1.00 C ATOM 606 O ASP A 37 29.240 0.298 0.690 1.00 1.00 O ATOM 607 CB ASP A 37 27.838 -2.329 0.908 1.00 1.00 C ATOM 608 CG ASP A 37 28.277 -1.995 2.332 1.00 1.00 C ATOM 609 OD1 ASP A 37 27.617 -1.182 2.957 1.00 1.00 O ATOM 610 OD2 ASP A 37 29.267 -2.556 2.776 1.00 1.00 O ATOM 0 H ASP A 37 26.491 -2.379 -1.204 1.00 1.00 H new ATOM 0 HA ASP A 37 26.677 -0.523 0.905 1.00 1.00 H new ATOM 0 HB2 ASP A 37 27.054 -3.086 0.927 1.00 1.00 H new ATOM 0 HB3 ASP A 37 28.674 -2.750 0.349 1.00 1.00 H new ATOM 615 N PHE A 38 28.680 0.014 -1.471 1.00 1.00 N ATOM 616 CA PHE A 38 29.777 0.833 -1.980 1.00 1.00 C ATOM 617 C PHE A 38 31.101 0.448 -1.308 1.00 1.00 C ATOM 618 O PHE A 38 31.360 0.807 -0.159 1.00 1.00 O ATOM 619 CB PHE A 38 29.452 2.333 -1.750 1.00 1.00 C ATOM 620 CG PHE A 38 30.720 3.162 -1.579 1.00 1.00 C ATOM 621 CD1 PHE A 38 31.487 3.528 -2.697 1.00 1.00 C ATOM 622 CD2 PHE A 38 31.124 3.560 -0.297 1.00 1.00 C ATOM 623 CE1 PHE A 38 32.652 4.288 -2.527 1.00 1.00 C ATOM 624 CE2 PHE A 38 32.288 4.319 -0.131 1.00 1.00 C ATOM 625 CZ PHE A 38 33.052 4.684 -1.245 1.00 1.00 C ATOM 0 H PHE A 38 28.076 -0.380 -2.193 1.00 1.00 H new ATOM 0 HA PHE A 38 29.888 0.656 -3.050 1.00 1.00 H new ATOM 0 HB2 PHE A 38 28.878 2.715 -2.594 1.00 1.00 H new ATOM 0 HB3 PHE A 38 28.825 2.439 -0.864 1.00 1.00 H new ATOM 0 HD1 PHE A 38 31.179 3.224 -3.687 1.00 1.00 H new ATOM 0 HD2 PHE A 38 30.536 3.280 0.564 1.00 1.00 H new ATOM 0 HE1 PHE A 38 33.242 4.569 -3.387 1.00 1.00 H new ATOM 0 HE2 PHE A 38 32.597 4.623 0.858 1.00 1.00 H new ATOM 0 HZ PHE A 38 33.950 5.271 -1.116 1.00 1.00 H new ATOM 635 N ALA A 39 31.942 -0.265 -2.049 1.00 1.00 N ATOM 636 CA ALA A 39 33.247 -0.676 -1.536 1.00 1.00 C ATOM 637 C ALA A 39 33.115 -1.446 -0.218 1.00 1.00 C ATOM 638 O ALA A 39 33.942 -1.301 0.683 1.00 1.00 O ATOM 639 CB ALA A 39 34.124 0.563 -1.325 1.00 1.00 C ATOM 0 H ALA A 39 31.746 -0.570 -3.002 1.00 1.00 H new ATOM 0 HA ALA A 39 33.707 -1.340 -2.268 1.00 1.00 H new ATOM 0 HB1 ALA A 39 35.098 0.258 -0.942 1.00 1.00 H new ATOM 0 HB2 ALA A 39 34.254 1.083 -2.274 1.00 1.00 H new ATOM 0 HB3 ALA A 39 33.645 1.230 -0.608 1.00 1.00 H new ATOM 645 N ALA A 40 32.073 -2.264 -0.117 1.00 1.00 N ATOM 646 CA ALA A 40 31.843 -3.056 1.094 1.00 1.00 C ATOM 647 C ALA A 40 31.995 -2.182 2.328 1.00 1.00 C ATOM 648 O ALA A 40 32.551 -2.600 3.343 1.00 1.00 O ATOM 649 CB ALA A 40 32.835 -4.222 1.166 1.00 1.00 C ATOM 0 H ALA A 40 31.377 -2.398 -0.851 1.00 1.00 H new ATOM 0 HA ALA A 40 30.829 -3.454 1.058 1.00 1.00 H new ATOM 0 HB1 ALA A 40 32.651 -4.801 2.071 1.00 1.00 H new ATOM 0 HB2 ALA A 40 32.707 -4.863 0.293 1.00 1.00 H new ATOM 0 HB3 ALA A 40 33.853 -3.833 1.185 1.00 1.00 H new ATOM 655 N TYR A 41 31.496 -0.960 2.218 1.00 1.00 N ATOM 656 CA TYR A 41 31.573 0.005 3.326 1.00 1.00 C ATOM 657 C TYR A 41 32.971 0.001 3.942 1.00 1.00 C ATOM 658 O TYR A 41 33.178 0.526 5.035 1.00 1.00 O ATOM 659 CB TYR A 41 30.532 -0.346 4.395 1.00 1.00 C ATOM 660 CG TYR A 41 30.611 0.652 5.525 1.00 1.00 C ATOM 661 CD1 TYR A 41 30.085 1.940 5.358 1.00 1.00 C ATOM 662 CD2 TYR A 41 31.207 0.292 6.740 1.00 1.00 C ATOM 663 CE1 TYR A 41 30.157 2.866 6.406 1.00 1.00 C ATOM 664 CE2 TYR A 41 31.276 1.217 7.787 1.00 1.00 C ATOM 665 CZ TYR A 41 30.752 2.505 7.620 1.00 1.00 C ATOM 666 OH TYR A 41 30.825 3.417 8.653 1.00 1.00 O ATOM 0 H TYR A 41 31.034 -0.606 1.381 1.00 1.00 H new ATOM 0 HA TYR A 41 31.367 1.002 2.936 1.00 1.00 H new ATOM 0 HB2 TYR A 41 29.533 -0.340 3.960 1.00 1.00 H new ATOM 0 HB3 TYR A 41 30.709 -1.353 4.773 1.00 1.00 H new ATOM 0 HD1 TYR A 41 29.624 2.218 4.422 1.00 1.00 H new ATOM 0 HD2 TYR A 41 31.614 -0.700 6.869 1.00 1.00 H new ATOM 0 HE1 TYR A 41 29.753 3.859 6.277 1.00 1.00 H new ATOM 0 HE2 TYR A 41 31.734 0.938 8.725 1.00 1.00 H new ATOM 0 HH TYR A 41 31.267 3.004 9.424 1.00 1.00 H new ATOM 676 N ARG A 42 33.929 -0.591 3.227 1.00 1.00 N ATOM 677 CA ARG A 42 35.319 -0.660 3.704 1.00 1.00 C ATOM 678 C ARG A 42 35.708 0.636 4.433 1.00 1.00 C ATOM 679 O ARG A 42 35.978 1.642 3.778 1.00 1.00 O ATOM 680 CB ARG A 42 36.290 -0.862 2.525 1.00 1.00 C ATOM 681 CG ARG A 42 37.731 -0.951 3.053 1.00 1.00 C ATOM 682 CD ARG A 42 38.615 -1.680 2.033 1.00 1.00 C ATOM 683 NE ARG A 42 38.292 -3.104 2.010 1.00 1.00 N ATOM 684 CZ ARG A 42 38.606 -3.899 3.028 1.00 1.00 C ATOM 685 NH1 ARG A 42 38.310 -5.171 2.982 1.00 1.00 N ATOM 686 NH2 ARG A 42 39.215 -3.410 4.072 1.00 1.00 N ATOM 0 H ARG A 42 33.773 -1.029 2.319 1.00 1.00 H new ATOM 0 HA ARG A 42 35.387 -1.505 4.389 1.00 1.00 H new ATOM 0 HB2 ARG A 42 36.034 -1.772 1.982 1.00 1.00 H new ATOM 0 HB3 ARG A 42 36.200 -0.035 1.821 1.00 1.00 H new ATOM 0 HG2 ARG A 42 38.123 0.049 3.238 1.00 1.00 H new ATOM 0 HG3 ARG A 42 37.747 -1.481 4.006 1.00 1.00 H new ATOM 0 HD2 ARG A 42 38.469 -1.251 1.042 1.00 1.00 H new ATOM 0 HD3 ARG A 42 39.666 -1.542 2.288 1.00 1.00 H new ATOM 0 HE ARG A 42 37.816 -3.496 1.197 1.00 1.00 H new ATOM 0 HH11 ARG A 42 37.837 -5.555 2.164 1.00 1.00 H new ATOM 0 HH12 ARG A 42 38.552 -5.779 3.764 1.00 1.00 H new ATOM 0 HH21 ARG A 42 39.450 -2.418 4.107 1.00 1.00 H new ATOM 0 HH22 ARG A 42 39.456 -4.019 4.854 1.00 1.00 H new ATOM 700 N PRO A 43 35.740 0.658 5.753 1.00 1.00 N ATOM 701 CA PRO A 43 36.109 1.895 6.504 1.00 1.00 C ATOM 702 C PRO A 43 37.343 2.574 5.912 1.00 1.00 C ATOM 703 CB PRO A 43 36.377 1.387 7.926 1.00 1.00 C ATOM 704 CG PRO A 43 35.502 0.182 8.065 1.00 1.00 C ATOM 705 CD PRO A 43 35.442 -0.461 6.675 1.00 1.00 C ATOM 706 OXT PRO A 43 37.203 3.677 5.409 1.00 1.00 O ATOM 0 HA PRO A 43 35.328 2.654 6.465 1.00 1.00 H new ATOM 0 HB2 PRO A 43 37.428 1.133 8.065 1.00 1.00 H new ATOM 0 HB3 PRO A 43 36.131 2.144 8.671 1.00 1.00 H new ATOM 0 HG2 PRO A 43 35.910 -0.513 8.799 1.00 1.00 H new ATOM 0 HG3 PRO A 43 34.506 0.461 8.409 1.00 1.00 H new ATOM 0 HD2 PRO A 43 36.170 -1.266 6.575 1.00 1.00 H new ATOM 0 HD3 PRO A 43 34.461 -0.892 6.476 1.00 1.00 H new TER 714 PRO A 43