USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 479 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 26 LYS NZ :NH3+ 168:sc= 0.36 (180deg=0.338) USER MOD Set 1.2: A 56 GLN :FLIP amide:sc= -2.35! C(o=-4.8!,f=-2!) USER MOD Single : A 1 LEU N :NH3+ 157:sc= 0.251 (180deg=0.0805) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.04 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.46 K(o=-1.5,f=-2.4!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.399 X(o=-0.4,f=-0.4) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 19 ASN : amide:sc= -1.66 X(o=-1.7,f=-1.4) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 15:sc= -1.02 USER MOD Single : A 31 LYS NZ :NH3+ -168:sc= 0.0925 (180deg=0.0292) USER MOD Single : A 39 GLN : amide:sc=-0.00566 K(o=-0.0057,f=-1) USER MOD Single : A 45 SER OG : rot 8:sc= 0.0755 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.197 X(o=-0.2,f=0) USER MOD Single : A 54 THR OG1 : rot 142:sc= 0.255 USER MOD Single : A 59 SER OG : rot -61:sc= -0.762 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.341 USER MOD Single : A 62 LYS NZ :NH3+ -158:sc= -0.0936 (180deg=-0.506) USER MOD Single : A 64 ASN : amide:sc= -4.02 K(o=-4,f=-8.2!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.064 -0.054 0.440 1.00 0.00 N ATOM 2 CA LEU A 1 1.958 -0.122 -0.711 1.00 0.00 C ATOM 3 C LEU A 1 1.416 -1.082 -1.765 1.00 0.00 C ATOM 4 O LEU A 1 0.754 -2.069 -1.441 1.00 0.00 O ATOM 5 CB LEU A 1 3.355 -0.566 -0.272 1.00 0.00 C ATOM 6 CG LEU A 1 4.495 0.405 -0.580 1.00 0.00 C ATOM 7 CD1 LEU A 1 4.659 0.577 -2.082 1.00 0.00 C ATOM 8 CD2 LEU A 1 4.246 1.749 0.089 1.00 0.00 C ATOM 0 H1 LEU A 1 1.596 0.266 1.274 1.00 0.00 H new ATOM 0 H2 LEU A 1 0.294 0.617 0.242 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.664 -0.996 0.625 1.00 0.00 H new ATOM 0 HA LEU A 1 2.021 0.874 -1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.337 -0.744 0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.578 -1.520 -0.750 1.00 0.00 H new ATOM 0 HG LEU A 1 5.419 -0.012 -0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.475 1.272 -2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.884 -0.388 -2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.735 0.971 -2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.067 2.428 -0.141 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.312 2.172 -0.280 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.180 1.612 1.168 1.00 0.00 H new ATOM 20 N THR A 2 1.701 -0.786 -3.030 1.00 0.00 N ATOM 21 CA THR A 2 1.243 -1.622 -4.132 1.00 0.00 C ATOM 22 C THR A 2 2.394 -2.424 -4.729 1.00 0.00 C ATOM 23 O THR A 2 3.543 -1.980 -4.724 1.00 0.00 O ATOM 24 CB THR A 2 0.590 -0.779 -5.243 1.00 0.00 C ATOM 25 OG1 THR A 2 -0.333 0.155 -4.671 1.00 0.00 O ATOM 26 CG2 THR A 2 -0.135 -1.668 -6.242 1.00 0.00 C ATOM 0 H THR A 2 2.247 0.027 -3.316 1.00 0.00 H new ATOM 0 HA THR A 2 0.501 -2.307 -3.722 1.00 0.00 H new ATOM 0 HB THR A 2 1.377 -0.237 -5.767 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.743 0.688 -5.384 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.588 -1.050 -7.017 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.575 -2.358 -6.697 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.912 -2.234 -5.728 1.00 0.00 H new ATOM 34 N CYS A 3 2.080 -3.608 -5.244 1.00 0.00 N ATOM 35 CA CYS A 3 3.088 -4.473 -5.846 1.00 0.00 C ATOM 36 C CYS A 3 2.437 -5.539 -6.721 1.00 0.00 C ATOM 37 O CYS A 3 1.409 -6.113 -6.359 1.00 0.00 O ATOM 38 CB CYS A 3 3.935 -5.137 -4.759 1.00 0.00 C ATOM 39 SG CYS A 3 3.029 -5.478 -3.215 1.00 0.00 S ATOM 0 H CYS A 3 1.135 -3.991 -5.257 1.00 0.00 H new ATOM 0 HA CYS A 3 3.732 -3.857 -6.473 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.336 -6.073 -5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.787 -4.495 -4.534 1.00 0.00 H new ATOM 44 N LEU A 4 3.042 -5.800 -7.875 1.00 0.00 N ATOM 45 CA LEU A 4 2.522 -6.798 -8.803 1.00 0.00 C ATOM 46 C LEU A 4 3.017 -8.194 -8.436 1.00 0.00 C ATOM 47 O LEU A 4 4.199 -8.505 -8.592 1.00 0.00 O ATOM 48 CB LEU A 4 2.939 -6.458 -10.235 1.00 0.00 C ATOM 49 CG LEU A 4 2.724 -5.007 -10.669 1.00 0.00 C ATOM 50 CD1 LEU A 4 3.963 -4.174 -10.380 1.00 0.00 C ATOM 51 CD2 LEU A 4 2.367 -4.941 -12.147 1.00 0.00 C ATOM 0 H LEU A 4 3.893 -5.334 -8.190 1.00 0.00 H new ATOM 0 HA LEU A 4 1.434 -6.788 -8.735 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.996 -6.699 -10.351 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.388 -7.106 -10.916 1.00 0.00 H new ATOM 0 HG LEU A 4 1.893 -4.595 -10.096 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.791 -3.145 -10.695 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.175 -4.195 -9.311 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.813 -4.584 -10.926 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.217 -3.902 -12.439 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.177 -5.371 -12.736 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.451 -5.503 -12.325 1.00 0.00 H new ATOM 63 N ILE A 5 2.107 -9.030 -7.949 1.00 0.00 N ATOM 64 CA ILE A 5 2.451 -10.393 -7.563 1.00 0.00 C ATOM 65 C ILE A 5 2.010 -11.393 -8.627 1.00 0.00 C ATOM 66 O ILE A 5 1.041 -11.161 -9.349 1.00 0.00 O ATOM 67 CB ILE A 5 1.808 -10.776 -6.217 1.00 0.00 C ATOM 68 CG1 ILE A 5 0.490 -11.518 -6.449 1.00 0.00 C ATOM 69 CG2 ILE A 5 1.581 -9.535 -5.366 1.00 0.00 C ATOM 70 CD1 ILE A 5 -0.588 -10.656 -7.069 1.00 0.00 C ATOM 0 H ILE A 5 1.126 -8.788 -7.812 1.00 0.00 H new ATOM 0 HA ILE A 5 3.536 -10.428 -7.461 1.00 0.00 H new ATOM 0 HB ILE A 5 2.488 -11.440 -5.683 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.674 -12.376 -7.096 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.129 -11.908 -5.497 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.126 -9.822 -4.418 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.536 -9.044 -5.176 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.919 -8.849 -5.893 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.494 -11.247 -7.205 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.801 -9.812 -6.413 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.247 -10.287 -8.036 1.00 0.00 H new ATOM 82 N CYS A 6 2.728 -12.507 -8.716 1.00 0.00 N ATOM 83 CA CYS A 6 2.412 -13.545 -9.690 1.00 0.00 C ATOM 84 C CYS A 6 3.467 -14.648 -9.672 1.00 0.00 C ATOM 85 O CYS A 6 4.520 -14.544 -10.303 1.00 0.00 O ATOM 86 CB CYS A 6 2.311 -12.944 -11.093 1.00 0.00 C ATOM 87 SG CYS A 6 2.303 -14.178 -12.433 1.00 0.00 S ATOM 0 H CYS A 6 3.533 -12.714 -8.125 1.00 0.00 H new ATOM 0 HA CYS A 6 1.451 -13.981 -9.419 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.400 -12.349 -11.157 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.148 -12.263 -11.246 1.00 0.00 H new ATOM 92 N PRO A 7 3.180 -15.729 -8.932 1.00 0.00 N ATOM 93 CA PRO A 7 4.091 -16.872 -8.814 1.00 0.00 C ATOM 94 C PRO A 7 4.195 -17.666 -10.112 1.00 0.00 C ATOM 95 O PRO A 7 3.710 -18.793 -10.201 1.00 0.00 O ATOM 96 CB PRO A 7 3.450 -17.724 -7.716 1.00 0.00 C ATOM 97 CG PRO A 7 2.004 -17.368 -7.756 1.00 0.00 C ATOM 98 CD PRO A 7 1.945 -15.920 -8.154 1.00 0.00 C ATOM 0 HA PRO A 7 5.111 -16.559 -8.589 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.601 -18.787 -7.901 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.885 -17.505 -6.741 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.468 -17.992 -8.472 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.536 -17.525 -6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.058 -15.703 -8.749 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.913 -15.265 -7.283 1.00 0.00 H new ATOM 106 N GLU A 8 4.832 -17.070 -11.116 1.00 0.00 N ATOM 107 CA GLU A 8 4.999 -17.724 -12.409 1.00 0.00 C ATOM 108 C GLU A 8 6.277 -17.252 -13.096 1.00 0.00 C ATOM 109 O GLU A 8 6.977 -16.371 -12.594 1.00 0.00 O ATOM 110 CB GLU A 8 3.791 -17.444 -13.306 1.00 0.00 C ATOM 111 CG GLU A 8 2.475 -17.936 -12.726 1.00 0.00 C ATOM 112 CD GLU A 8 2.424 -19.446 -12.596 1.00 0.00 C ATOM 113 OE1 GLU A 8 3.036 -20.135 -13.439 1.00 0.00 O ATOM 114 OE2 GLU A 8 1.772 -19.938 -11.652 1.00 0.00 O ATOM 0 H GLU A 8 5.240 -16.137 -11.059 1.00 0.00 H new ATOM 0 HA GLU A 8 5.075 -18.798 -12.238 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.722 -16.371 -13.483 1.00 0.00 H new ATOM 0 HB3 GLU A 8 3.951 -17.917 -14.275 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.323 -17.485 -11.745 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.655 -17.602 -13.361 1.00 0.00 H new ATOM 121 N LYS A 9 6.576 -17.844 -14.247 1.00 0.00 N ATOM 122 CA LYS A 9 7.769 -17.486 -15.005 1.00 0.00 C ATOM 123 C LYS A 9 7.753 -16.007 -15.377 1.00 0.00 C ATOM 124 O LYS A 9 8.427 -15.191 -14.747 1.00 0.00 O ATOM 125 CB LYS A 9 7.870 -18.340 -16.270 1.00 0.00 C ATOM 126 CG LYS A 9 8.626 -19.642 -16.067 1.00 0.00 C ATOM 127 CD LYS A 9 7.680 -20.829 -15.982 1.00 0.00 C ATOM 128 CE LYS A 9 7.418 -21.230 -14.538 1.00 0.00 C ATOM 129 NZ LYS A 9 5.994 -21.604 -14.317 1.00 0.00 N ATOM 0 H LYS A 9 6.008 -18.575 -14.676 1.00 0.00 H new ATOM 0 HA LYS A 9 8.639 -17.675 -14.376 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.865 -18.565 -16.627 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.364 -17.761 -17.051 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.324 -19.790 -16.891 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.218 -19.581 -15.154 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.737 -20.580 -16.468 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.105 -21.674 -16.524 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.060 -22.070 -14.272 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.684 -20.404 -13.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.856 -21.871 -13.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.383 -20.794 -14.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.747 -22.408 -14.928 1.00 0.00 H new ATOM 143 N ASP A 10 6.979 -15.668 -16.403 1.00 0.00 N ATOM 144 CA ASP A 10 6.874 -14.286 -16.857 1.00 0.00 C ATOM 145 C ASP A 10 5.446 -13.772 -16.705 1.00 0.00 C ATOM 146 O ASP A 10 4.587 -14.033 -17.549 1.00 0.00 O ATOM 147 CB ASP A 10 7.318 -14.172 -18.316 1.00 0.00 C ATOM 148 CG ASP A 10 8.775 -13.774 -18.448 1.00 0.00 C ATOM 149 OD1 ASP A 10 9.103 -12.612 -18.134 1.00 0.00 O ATOM 150 OD2 ASP A 10 9.587 -14.626 -18.867 1.00 0.00 O ATOM 0 H ASP A 10 6.416 -16.331 -16.935 1.00 0.00 H new ATOM 0 HA ASP A 10 7.529 -13.674 -16.237 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.158 -15.127 -18.817 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.696 -13.436 -18.826 1.00 0.00 H new ATOM 155 N CYS A 11 5.198 -13.041 -15.623 1.00 0.00 N ATOM 156 CA CYS A 11 3.874 -12.491 -15.359 1.00 0.00 C ATOM 157 C CYS A 11 3.864 -11.701 -14.053 1.00 0.00 C ATOM 158 O CYS A 11 4.499 -12.093 -13.075 1.00 0.00 O ATOM 159 CB CYS A 11 2.835 -13.613 -15.297 1.00 0.00 C ATOM 160 SG CYS A 11 1.474 -13.302 -14.126 1.00 0.00 S ATOM 0 H CYS A 11 5.897 -12.816 -14.915 1.00 0.00 H new ATOM 0 HA CYS A 11 3.620 -11.814 -16.175 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.417 -13.762 -16.292 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.334 -14.541 -15.019 1.00 0.00 H new ATOM 165 N GLN A 12 3.139 -10.587 -14.047 1.00 0.00 N ATOM 166 CA GLN A 12 3.047 -9.742 -12.863 1.00 0.00 C ATOM 167 C GLN A 12 1.678 -9.075 -12.775 1.00 0.00 C ATOM 168 O GLN A 12 1.335 -8.226 -13.597 1.00 0.00 O ATOM 169 CB GLN A 12 4.145 -8.678 -12.882 1.00 0.00 C ATOM 170 CG GLN A 12 5.522 -9.231 -13.214 1.00 0.00 C ATOM 171 CD GLN A 12 6.569 -8.144 -13.354 1.00 0.00 C ATOM 172 OE1 GLN A 12 6.394 -7.030 -12.861 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.667 -8.463 -14.030 1.00 0.00 N ATOM 0 H GLN A 12 2.607 -10.249 -14.849 1.00 0.00 H new ATOM 0 HA GLN A 12 3.180 -10.375 -11.986 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.884 -7.912 -13.612 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.184 -8.190 -11.908 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.828 -9.927 -12.433 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.467 -9.799 -14.143 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.771 -9.399 -14.422 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.406 -7.772 -14.157 1.00 0.00 H new ATOM 182 N LYS A 13 0.898 -9.466 -11.772 1.00 0.00 N ATOM 183 CA LYS A 13 -0.433 -8.906 -11.575 1.00 0.00 C ATOM 184 C LYS A 13 -0.437 -7.904 -10.424 1.00 0.00 C ATOM 185 O LYS A 13 -0.168 -8.260 -9.277 1.00 0.00 O ATOM 186 CB LYS A 13 -1.443 -10.022 -11.297 1.00 0.00 C ATOM 187 CG LYS A 13 -2.737 -9.881 -12.080 1.00 0.00 C ATOM 188 CD LYS A 13 -3.775 -9.089 -11.303 1.00 0.00 C ATOM 189 CE LYS A 13 -5.150 -9.193 -11.944 1.00 0.00 C ATOM 190 NZ LYS A 13 -5.851 -10.446 -11.551 1.00 0.00 N ATOM 0 H LYS A 13 1.166 -10.169 -11.083 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.719 -8.385 -12.489 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.986 -10.982 -11.537 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.673 -10.036 -10.232 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.536 -9.386 -13.030 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.132 -10.870 -12.313 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.822 -9.456 -10.278 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.474 -8.043 -11.254 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.753 -8.333 -11.652 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.049 -9.158 -13.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.784 -10.480 -12.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.288 -11.267 -11.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.971 -10.468 -10.518 1.00 0.00 H new ATOM 204 N VAL A 14 -0.746 -6.650 -10.739 1.00 0.00 N ATOM 205 CA VAL A 14 -0.788 -5.597 -9.731 1.00 0.00 C ATOM 206 C VAL A 14 -1.617 -6.024 -8.524 1.00 0.00 C ATOM 207 O VAL A 14 -2.712 -6.568 -8.671 1.00 0.00 O ATOM 208 CB VAL A 14 -1.371 -4.293 -10.305 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.545 -3.814 -11.489 1.00 0.00 C ATOM 210 CG2 VAL A 14 -2.826 -4.491 -10.705 1.00 0.00 C ATOM 0 H VAL A 14 -0.971 -6.339 -11.684 1.00 0.00 H new ATOM 0 HA VAL A 14 0.240 -5.419 -9.417 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.331 -3.526 -9.531 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.972 -2.891 -11.881 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.480 -3.631 -11.167 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.550 -4.576 -12.268 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.222 -3.559 -11.109 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.892 -5.272 -11.463 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.407 -4.784 -9.831 1.00 0.00 H new ATOM 220 N HIS A 15 -1.088 -5.774 -7.331 1.00 0.00 N ATOM 221 CA HIS A 15 -1.780 -6.131 -6.098 1.00 0.00 C ATOM 222 C HIS A 15 -1.502 -5.106 -5.002 1.00 0.00 C ATOM 223 O HIS A 15 -0.349 -4.773 -4.725 1.00 0.00 O ATOM 224 CB HIS A 15 -1.349 -7.522 -5.631 1.00 0.00 C ATOM 225 CG HIS A 15 -2.456 -8.313 -5.004 1.00 0.00 C ATOM 226 ND1 HIS A 15 -2.652 -8.382 -3.641 1.00 0.00 N ATOM 227 CD2 HIS A 15 -3.430 -9.069 -5.562 1.00 0.00 C ATOM 228 CE1 HIS A 15 -3.698 -9.148 -3.387 1.00 0.00 C ATOM 229 NE2 HIS A 15 -4.188 -9.577 -4.536 1.00 0.00 N ATOM 0 H HIS A 15 -0.182 -5.326 -7.192 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.851 -6.139 -6.301 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.955 -8.076 -6.483 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.535 -7.419 -4.913 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.583 -9.241 -6.617 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.086 -9.383 -2.407 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.998 -10.187 -4.644 1.00 0.00 H new ATOM 237 N THR A 16 -2.567 -4.607 -4.382 1.00 0.00 N ATOM 238 CA THR A 16 -2.439 -3.618 -3.319 1.00 0.00 C ATOM 239 C THR A 16 -2.357 -4.288 -1.952 1.00 0.00 C ATOM 240 O THR A 16 -3.322 -4.895 -1.488 1.00 0.00 O ATOM 241 CB THR A 16 -3.621 -2.631 -3.324 1.00 0.00 C ATOM 242 OG1 THR A 16 -4.402 -2.808 -4.511 1.00 0.00 O ATOM 243 CG2 THR A 16 -3.127 -1.194 -3.246 1.00 0.00 C ATOM 0 H THR A 16 -3.528 -4.872 -4.598 1.00 0.00 H new ATOM 0 HA THR A 16 -1.516 -3.069 -3.508 1.00 0.00 H new ATOM 0 HB THR A 16 -4.239 -2.834 -2.449 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.153 -2.178 -4.506 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.980 -0.515 -3.251 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.558 -1.054 -2.327 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.489 -0.981 -4.104 1.00 0.00 H new ATOM 251 N CYS A 17 -1.198 -4.173 -1.311 1.00 0.00 N ATOM 252 CA CYS A 17 -0.989 -4.768 0.004 1.00 0.00 C ATOM 253 C CYS A 17 -1.153 -3.724 1.105 1.00 0.00 C ATOM 254 O CYS A 17 -0.405 -2.748 1.165 1.00 0.00 O ATOM 255 CB CYS A 17 0.402 -5.398 0.086 1.00 0.00 C ATOM 256 SG CYS A 17 0.766 -6.189 1.686 1.00 0.00 S ATOM 0 H CYS A 17 -0.389 -3.673 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.741 -5.544 0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.500 -6.141 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.150 -4.628 -0.105 1.00 0.00 H new ATOM 261 N ARG A 18 -2.136 -3.938 1.974 1.00 0.00 N ATOM 262 CA ARG A 18 -2.399 -3.015 3.072 1.00 0.00 C ATOM 263 C ARG A 18 -2.253 -3.718 4.418 1.00 0.00 C ATOM 264 O ARG A 18 -3.083 -4.546 4.790 1.00 0.00 O ATOM 265 CB ARG A 18 -3.803 -2.422 2.943 1.00 0.00 C ATOM 266 CG ARG A 18 -4.898 -3.470 2.826 1.00 0.00 C ATOM 267 CD ARG A 18 -6.179 -2.876 2.263 1.00 0.00 C ATOM 268 NE ARG A 18 -6.583 -1.668 2.978 1.00 0.00 N ATOM 269 CZ ARG A 18 -7.453 -0.786 2.499 1.00 0.00 C ATOM 270 NH1 ARG A 18 -8.008 -0.976 1.310 1.00 0.00 N ATOM 271 NH2 ARG A 18 -7.769 0.289 3.209 1.00 0.00 N ATOM 0 H ARG A 18 -2.763 -4.742 1.939 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.667 -2.209 3.021 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.004 -1.794 3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.836 -1.775 2.067 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.559 -4.282 2.183 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.096 -3.902 3.807 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.037 -2.642 1.208 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.978 -3.616 2.321 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.174 -1.492 3.896 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.767 -1.801 0.761 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.676 -0.297 0.945 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.344 0.439 4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.437 0.966 2.840 1.00 0.00 H new ATOM 285 N ASN A 19 -1.192 -3.381 5.144 1.00 0.00 N ATOM 286 CA ASN A 19 -0.937 -3.981 6.449 1.00 0.00 C ATOM 287 C ASN A 19 0.337 -3.414 7.068 1.00 0.00 C ATOM 288 O ASN A 19 0.953 -2.501 6.518 1.00 0.00 O ATOM 289 CB ASN A 19 -0.822 -5.501 6.321 1.00 0.00 C ATOM 290 CG ASN A 19 -2.091 -6.214 6.748 1.00 0.00 C ATOM 291 OD1 ASN A 19 -2.580 -7.103 6.052 1.00 0.00 O ATOM 292 ND2 ASN A 19 -2.629 -5.826 7.898 1.00 0.00 N ATOM 0 H ASN A 19 -0.495 -2.696 4.851 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.776 -3.741 7.102 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.593 -5.760 5.287 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.011 -5.852 6.929 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.483 -6.270 8.237 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.189 -5.084 8.442 1.00 0.00 H new ATOM 299 N GLU A 20 0.726 -3.962 8.216 1.00 0.00 N ATOM 300 CA GLU A 20 1.926 -3.510 8.909 1.00 0.00 C ATOM 301 C GLU A 20 3.120 -3.467 7.959 1.00 0.00 C ATOM 302 O GLU A 20 4.027 -2.653 8.124 1.00 0.00 O ATOM 303 CB GLU A 20 2.235 -4.430 10.092 1.00 0.00 C ATOM 304 CG GLU A 20 1.145 -4.446 11.151 1.00 0.00 C ATOM 305 CD GLU A 20 1.298 -5.596 12.128 1.00 0.00 C ATOM 306 OE1 GLU A 20 1.534 -6.734 11.673 1.00 0.00 O ATOM 307 OE2 GLU A 20 1.180 -5.356 13.348 1.00 0.00 O ATOM 0 H GLU A 20 0.228 -4.719 8.685 1.00 0.00 H new ATOM 0 HA GLU A 20 1.742 -2.502 9.280 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.386 -5.444 9.723 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.172 -4.115 10.552 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.162 -3.504 11.699 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.172 -4.514 10.665 1.00 0.00 H new ATOM 314 N GLU A 21 3.110 -4.351 6.966 1.00 0.00 N ATOM 315 CA GLU A 21 4.193 -4.414 5.991 1.00 0.00 C ATOM 316 C GLU A 21 4.194 -3.177 5.098 1.00 0.00 C ATOM 317 O GLU A 21 3.144 -2.600 4.814 1.00 0.00 O ATOM 318 CB GLU A 21 4.062 -5.675 5.133 1.00 0.00 C ATOM 319 CG GLU A 21 3.805 -6.936 5.940 1.00 0.00 C ATOM 320 CD GLU A 21 4.639 -7.001 7.204 1.00 0.00 C ATOM 321 OE1 GLU A 21 5.803 -6.550 7.171 1.00 0.00 O ATOM 322 OE2 GLU A 21 4.127 -7.502 8.228 1.00 0.00 O ATOM 0 H GLU A 21 2.366 -5.032 6.816 1.00 0.00 H new ATOM 0 HA GLU A 21 5.137 -4.449 6.535 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.248 -5.537 4.421 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.975 -5.805 4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.748 -6.985 6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.020 -7.808 5.322 1.00 0.00 H new ATOM 329 N LYS A 22 5.382 -2.772 4.660 1.00 0.00 N ATOM 330 CA LYS A 22 5.523 -1.604 3.800 1.00 0.00 C ATOM 331 C LYS A 22 6.217 -1.972 2.492 1.00 0.00 C ATOM 332 O LYS A 22 6.327 -1.148 1.584 1.00 0.00 O ATOM 333 CB LYS A 22 6.314 -0.509 4.518 1.00 0.00 C ATOM 334 CG LYS A 22 5.556 0.137 5.665 1.00 0.00 C ATOM 335 CD LYS A 22 6.477 0.961 6.549 1.00 0.00 C ATOM 336 CE LYS A 22 5.779 1.396 7.828 1.00 0.00 C ATOM 337 NZ LYS A 22 6.747 1.627 8.937 1.00 0.00 N ATOM 0 H LYS A 22 6.261 -3.236 4.887 1.00 0.00 H new ATOM 0 HA LYS A 22 4.525 -1.231 3.569 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.242 -0.934 4.901 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.590 0.260 3.797 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.766 0.774 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.072 -0.635 6.263 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.363 0.377 6.797 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.818 1.840 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.215 2.310 7.641 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.060 0.633 8.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.232 1.922 9.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.267 0.748 9.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.418 2.373 8.662 1.00 0.00 H new ATOM 351 N ILE A 23 6.680 -3.214 2.402 1.00 0.00 N ATOM 352 CA ILE A 23 7.360 -3.691 1.204 1.00 0.00 C ATOM 353 C ILE A 23 6.810 -5.043 0.762 1.00 0.00 C ATOM 354 O ILE A 23 6.022 -5.668 1.472 1.00 0.00 O ATOM 355 CB ILE A 23 8.878 -3.816 1.430 1.00 0.00 C ATOM 356 CG1 ILE A 23 9.170 -4.844 2.525 1.00 0.00 C ATOM 357 CG2 ILE A 23 9.472 -2.463 1.794 1.00 0.00 C ATOM 358 CD1 ILE A 23 10.384 -5.700 2.243 1.00 0.00 C ATOM 0 H ILE A 23 6.597 -3.908 3.144 1.00 0.00 H new ATOM 0 HA ILE A 23 7.177 -2.954 0.422 1.00 0.00 H new ATOM 0 HB ILE A 23 9.341 -4.158 0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.315 -4.323 3.471 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.301 -5.490 2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.546 -2.567 1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 23 9.290 -1.756 0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.006 -2.095 2.708 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.530 -6.405 3.061 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.234 -6.249 1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.264 -5.064 2.151 1.00 0.00 H new ATOM 370 N CYS A 24 7.232 -5.490 -0.417 1.00 0.00 N ATOM 371 CA CYS A 24 6.784 -6.768 -0.955 1.00 0.00 C ATOM 372 C CYS A 24 7.966 -7.589 -1.463 1.00 0.00 C ATOM 373 O CYS A 24 8.812 -7.086 -2.204 1.00 0.00 O ATOM 374 CB CYS A 24 5.779 -6.545 -2.087 1.00 0.00 C ATOM 375 SG CYS A 24 4.481 -5.327 -1.700 1.00 0.00 S ATOM 0 H CYS A 24 7.884 -4.985 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 24 6.298 -7.322 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.317 -6.217 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.308 -7.497 -2.333 1.00 0.00 H new ATOM 380 N VAL A 25 8.017 -8.854 -1.061 1.00 0.00 N ATOM 381 CA VAL A 25 9.094 -9.745 -1.476 1.00 0.00 C ATOM 382 C VAL A 25 8.549 -11.103 -1.905 1.00 0.00 C ATOM 383 O VAL A 25 7.544 -11.577 -1.374 1.00 0.00 O ATOM 384 CB VAL A 25 10.121 -9.949 -0.347 1.00 0.00 C ATOM 385 CG1 VAL A 25 9.430 -10.414 0.926 1.00 0.00 C ATOM 386 CG2 VAL A 25 11.192 -10.941 -0.774 1.00 0.00 C ATOM 0 H VAL A 25 7.325 -9.286 -0.448 1.00 0.00 H new ATOM 0 HA VAL A 25 9.588 -9.271 -2.324 1.00 0.00 H new ATOM 0 HB VAL A 25 10.604 -8.994 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.172 -10.553 1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.704 -9.665 1.240 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.919 -11.358 0.738 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.909 -11.073 0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 25 10.728 -11.899 -1.008 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.707 -10.563 -1.657 1.00 0.00 H new ATOM 396 N LYS A 26 9.220 -11.727 -2.868 1.00 0.00 N ATOM 397 CA LYS A 26 8.805 -13.032 -3.368 1.00 0.00 C ATOM 398 C LYS A 26 9.982 -14.002 -3.399 1.00 0.00 C ATOM 399 O LYS A 26 11.117 -13.606 -3.665 1.00 0.00 O ATOM 400 CB LYS A 26 8.205 -12.897 -4.769 1.00 0.00 C ATOM 401 CG LYS A 26 8.456 -14.104 -5.657 1.00 0.00 C ATOM 402 CD LYS A 26 7.596 -14.063 -6.909 1.00 0.00 C ATOM 403 CE LYS A 26 8.367 -13.507 -8.097 1.00 0.00 C ATOM 404 NZ LYS A 26 9.026 -14.586 -8.884 1.00 0.00 N ATOM 0 H LYS A 26 10.054 -11.349 -3.318 1.00 0.00 H new ATOM 0 HA LYS A 26 8.048 -13.428 -2.692 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.130 -12.738 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.620 -12.011 -5.249 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.509 -14.137 -5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.246 -15.017 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.242 -15.067 -7.142 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.714 -13.449 -6.726 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.688 -12.950 -8.742 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.120 -12.803 -7.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.366 -14.199 -9.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.830 -14.967 -8.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.342 -15.347 -9.070 1.00 0.00 H new ATOM 418 N ARG A 27 9.704 -15.272 -3.127 1.00 0.00 N ATOM 419 CA ARG A 27 10.740 -16.298 -3.125 1.00 0.00 C ATOM 420 C ARG A 27 10.262 -17.556 -3.844 1.00 0.00 C ATOM 421 O ARG A 27 9.183 -18.075 -3.558 1.00 0.00 O ATOM 422 CB ARG A 27 11.145 -16.641 -1.690 1.00 0.00 C ATOM 423 CG ARG A 27 11.190 -15.435 -0.765 1.00 0.00 C ATOM 424 CD ARG A 27 11.502 -15.843 0.666 1.00 0.00 C ATOM 425 NE ARG A 27 12.713 -16.656 0.752 1.00 0.00 N ATOM 426 CZ ARG A 27 13.211 -17.113 1.895 1.00 0.00 C ATOM 427 NH1 ARG A 27 12.607 -16.838 3.043 1.00 0.00 N ATOM 428 NH2 ARG A 27 14.317 -17.847 1.892 1.00 0.00 N ATOM 0 H ARG A 27 8.770 -15.616 -2.905 1.00 0.00 H new ATOM 0 HA ARG A 27 11.607 -15.904 -3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.442 -17.371 -1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.126 -17.116 -1.702 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.945 -14.733 -1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 27 10.232 -14.915 -0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.621 -14.950 1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.660 -16.402 1.075 1.00 0.00 H new ATOM 0 HE ARG A 27 13.203 -16.885 -0.113 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.757 -16.274 3.050 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.992 -17.191 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.785 -18.060 1.011 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.699 -18.198 2.770 1.00 0.00 H new ATOM 442 N PHE A 28 11.072 -18.040 -4.780 1.00 0.00 N ATOM 443 CA PHE A 28 10.731 -19.236 -5.542 1.00 0.00 C ATOM 444 C PHE A 28 11.951 -20.136 -5.715 1.00 0.00 C ATOM 445 O PHE A 28 13.090 -19.673 -5.658 1.00 0.00 O ATOM 446 CB PHE A 28 10.169 -18.850 -6.912 1.00 0.00 C ATOM 447 CG PHE A 28 11.179 -18.201 -7.813 1.00 0.00 C ATOM 448 CD1 PHE A 28 11.983 -18.967 -8.641 1.00 0.00 C ATOM 449 CD2 PHE A 28 11.325 -16.823 -7.833 1.00 0.00 C ATOM 450 CE1 PHE A 28 12.914 -18.373 -9.472 1.00 0.00 C ATOM 451 CE2 PHE A 28 12.253 -16.223 -8.662 1.00 0.00 C ATOM 452 CZ PHE A 28 13.049 -16.998 -9.482 1.00 0.00 C ATOM 0 H PHE A 28 11.969 -17.623 -5.029 1.00 0.00 H new ATOM 0 HA PHE A 28 9.971 -19.786 -4.987 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.779 -19.743 -7.400 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.328 -18.170 -6.773 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.881 -20.042 -8.637 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.706 -16.211 -7.193 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.535 -18.982 -10.112 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.356 -15.148 -8.669 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.776 -16.530 -10.130 1.00 0.00 H new ATOM 462 N TYR A 29 11.703 -21.424 -5.926 1.00 0.00 N ATOM 463 CA TYR A 29 12.780 -22.390 -6.105 1.00 0.00 C ATOM 464 C TYR A 29 12.584 -23.193 -7.387 1.00 0.00 C ATOM 465 O TYR A 29 11.465 -23.576 -7.728 1.00 0.00 O ATOM 466 CB TYR A 29 12.849 -23.335 -4.904 1.00 0.00 C ATOM 467 CG TYR A 29 14.240 -23.862 -4.628 1.00 0.00 C ATOM 468 CD1 TYR A 29 14.764 -24.915 -5.366 1.00 0.00 C ATOM 469 CD2 TYR A 29 15.029 -23.305 -3.629 1.00 0.00 C ATOM 470 CE1 TYR A 29 16.034 -25.400 -5.117 1.00 0.00 C ATOM 471 CE2 TYR A 29 16.300 -23.782 -3.373 1.00 0.00 C ATOM 472 CZ TYR A 29 16.798 -24.830 -4.120 1.00 0.00 C ATOM 473 OH TYR A 29 18.063 -25.309 -3.869 1.00 0.00 O ATOM 0 H TYR A 29 10.766 -21.823 -5.977 1.00 0.00 H new ATOM 0 HA TYR A 29 13.718 -21.841 -6.182 1.00 0.00 H new ATOM 0 HB2 TYR A 29 12.485 -22.812 -4.019 1.00 0.00 H new ATOM 0 HB3 TYR A 29 12.178 -24.177 -5.075 1.00 0.00 H new ATOM 0 HD1 TYR A 29 14.169 -25.363 -6.148 1.00 0.00 H new ATOM 0 HD2 TYR A 29 14.642 -22.485 -3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 29 16.426 -26.221 -5.700 1.00 0.00 H new ATOM 0 HE2 TYR A 29 16.900 -23.337 -2.593 1.00 0.00 H new ATOM 0 HH TYR A 29 18.354 -25.872 -4.617 1.00 0.00 H new ATOM 483 N ASP A 30 13.681 -23.445 -8.093 1.00 0.00 N ATOM 484 CA ASP A 30 13.632 -24.204 -9.337 1.00 0.00 C ATOM 485 C ASP A 30 14.565 -25.409 -9.275 1.00 0.00 C ATOM 486 O ASP A 30 15.760 -25.271 -9.017 1.00 0.00 O ATOM 487 CB ASP A 30 14.011 -23.310 -10.519 1.00 0.00 C ATOM 488 CG ASP A 30 14.238 -24.101 -11.793 1.00 0.00 C ATOM 489 OD1 ASP A 30 13.624 -25.178 -11.940 1.00 0.00 O ATOM 490 OD2 ASP A 30 15.029 -23.642 -12.643 1.00 0.00 O ATOM 0 H ASP A 30 14.615 -23.135 -7.825 1.00 0.00 H new ATOM 0 HA ASP A 30 12.612 -24.564 -9.475 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.221 -22.578 -10.685 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.915 -22.753 -10.274 1.00 0.00 H new ATOM 495 N LYS A 31 14.009 -26.593 -9.513 1.00 0.00 N ATOM 496 CA LYS A 31 14.790 -27.824 -9.484 1.00 0.00 C ATOM 497 C LYS A 31 15.419 -28.101 -10.846 1.00 0.00 C ATOM 498 O LYS A 31 15.263 -27.319 -11.783 1.00 0.00 O ATOM 499 CB LYS A 31 13.907 -29.003 -9.069 1.00 0.00 C ATOM 500 CG LYS A 31 13.385 -28.900 -7.646 1.00 0.00 C ATOM 501 CD LYS A 31 14.503 -29.054 -6.630 1.00 0.00 C ATOM 502 CE LYS A 31 13.956 -29.263 -5.226 1.00 0.00 C ATOM 503 NZ LYS A 31 13.138 -28.105 -4.772 1.00 0.00 N ATOM 0 H LYS A 31 13.021 -26.726 -9.728 1.00 0.00 H new ATOM 0 HA LYS A 31 15.589 -27.701 -8.752 1.00 0.00 H new ATOM 0 HB2 LYS A 31 13.061 -29.071 -9.753 1.00 0.00 H new ATOM 0 HB3 LYS A 31 14.476 -29.927 -9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.895 -27.936 -7.506 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.631 -29.669 -7.478 1.00 0.00 H new ATOM 0 HD2 LYS A 31 15.133 -29.900 -6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 31 15.136 -28.167 -6.647 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.349 -30.168 -5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.783 -29.417 -4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.954 -28.189 -3.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.653 -27.221 -4.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.235 -28.095 -5.287 1.00 0.00 H new ATOM 574 N TRP A 36 9.380 -26.365 -9.495 1.00 0.00 N ATOM 575 CA TRP A 36 9.209 -24.927 -9.672 1.00 0.00 C ATOM 576 C TRP A 36 8.071 -24.403 -8.804 1.00 0.00 C ATOM 577 O TRP A 36 6.897 -24.606 -9.114 1.00 0.00 O ATOM 578 CB TRP A 36 8.937 -24.603 -11.142 1.00 0.00 C ATOM 579 CG TRP A 36 9.076 -23.146 -11.464 1.00 0.00 C ATOM 580 CD1 TRP A 36 8.154 -22.164 -11.237 1.00 0.00 C ATOM 581 CD2 TRP A 36 10.203 -22.507 -12.073 1.00 0.00 C ATOM 582 NE1 TRP A 36 8.640 -20.954 -11.669 1.00 0.00 N ATOM 583 CE2 TRP A 36 9.896 -21.137 -12.185 1.00 0.00 C ATOM 584 CE3 TRP A 36 11.443 -22.958 -12.533 1.00 0.00 C ATOM 585 CZ2 TRP A 36 10.783 -20.218 -12.739 1.00 0.00 C ATOM 586 CZ3 TRP A 36 12.323 -22.045 -13.083 1.00 0.00 C ATOM 587 CH2 TRP A 36 11.990 -20.687 -13.181 1.00 0.00 C ATOM 0 HA TRP A 36 10.132 -24.435 -9.363 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.626 -25.173 -11.766 1.00 0.00 H new ATOM 0 HB3 TRP A 36 7.929 -24.930 -11.398 1.00 0.00 H new ATOM 0 HD1 TRP A 36 7.185 -22.317 -10.784 1.00 0.00 H new ATOM 0 HE1 TRP A 36 8.146 -20.063 -11.614 1.00 0.00 H new ATOM 0 HE3 TRP A 36 11.709 -24.002 -12.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 10.527 -19.172 -12.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 13.283 -22.384 -13.443 1.00 0.00 H new ATOM 0 HH2 TRP A 36 12.700 -19.998 -13.614 1.00 0.00 H new ATOM 598 N ARG A 37 8.425 -23.728 -7.715 1.00 0.00 N ATOM 599 CA ARG A 37 7.432 -23.176 -6.802 1.00 0.00 C ATOM 600 C ARG A 37 7.781 -21.740 -6.422 1.00 0.00 C ATOM 601 O ARG A 37 8.938 -21.424 -6.146 1.00 0.00 O ATOM 602 CB ARG A 37 7.332 -24.037 -5.541 1.00 0.00 C ATOM 603 CG ARG A 37 6.478 -25.282 -5.721 1.00 0.00 C ATOM 604 CD ARG A 37 5.976 -25.810 -4.386 1.00 0.00 C ATOM 605 NE ARG A 37 4.729 -25.169 -3.978 1.00 0.00 N ATOM 606 CZ ARG A 37 3.535 -25.522 -4.441 1.00 0.00 C ATOM 607 NH1 ARG A 37 3.427 -26.505 -5.323 1.00 0.00 N ATOM 608 NH2 ARG A 37 2.446 -24.890 -4.021 1.00 0.00 N ATOM 0 H ARG A 37 9.392 -23.550 -7.444 1.00 0.00 H new ATOM 0 HA ARG A 37 6.468 -23.176 -7.312 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.335 -24.335 -5.234 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.917 -23.436 -4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.629 -25.053 -6.365 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.060 -26.054 -6.224 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.824 -26.887 -4.456 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.736 -25.645 -3.622 1.00 0.00 H new ATOM 0 HE ARG A 37 4.777 -24.408 -3.300 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.262 -26.993 -5.648 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.509 -26.774 -5.677 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.526 -24.133 -3.342 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.530 -25.162 -4.377 1.00 0.00 H new ATOM 622 N ALA A 38 6.773 -20.874 -6.413 1.00 0.00 N ATOM 623 CA ALA A 38 6.973 -19.472 -6.066 1.00 0.00 C ATOM 624 C ALA A 38 5.968 -19.018 -5.013 1.00 0.00 C ATOM 625 O ALA A 38 4.846 -19.520 -4.957 1.00 0.00 O ATOM 626 CB ALA A 38 6.868 -18.601 -7.309 1.00 0.00 C ATOM 0 H ALA A 38 5.810 -21.119 -6.642 1.00 0.00 H new ATOM 0 HA ALA A 38 7.973 -19.367 -5.645 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.019 -17.557 -7.035 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.629 -18.901 -8.029 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.880 -18.720 -7.754 1.00 0.00 H new ATOM 632 N GLN A 39 6.379 -18.067 -4.181 1.00 0.00 N ATOM 633 CA GLN A 39 5.514 -17.547 -3.129 1.00 0.00 C ATOM 634 C GLN A 39 5.859 -16.097 -2.807 1.00 0.00 C ATOM 635 O GLN A 39 7.021 -15.763 -2.573 1.00 0.00 O ATOM 636 CB GLN A 39 5.636 -18.405 -1.868 1.00 0.00 C ATOM 637 CG GLN A 39 4.366 -18.443 -1.033 1.00 0.00 C ATOM 638 CD GLN A 39 4.385 -19.547 0.006 1.00 0.00 C ATOM 639 OE1 GLN A 39 5.382 -20.251 0.163 1.00 0.00 O ATOM 640 NE2 GLN A 39 3.278 -19.703 0.724 1.00 0.00 N ATOM 0 H GLN A 39 7.305 -17.641 -4.215 1.00 0.00 H new ATOM 0 HA GLN A 39 4.485 -17.585 -3.488 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.903 -19.422 -2.155 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.452 -18.022 -1.256 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.234 -17.482 -0.535 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.507 -18.582 -1.690 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.474 -19.097 0.560 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.232 -20.429 1.439 1.00 0.00 H new ATOM 649 N ARG A 40 4.844 -15.240 -2.796 1.00 0.00 N ATOM 650 CA ARG A 40 5.041 -13.825 -2.504 1.00 0.00 C ATOM 651 C ARG A 40 4.484 -13.471 -1.128 1.00 0.00 C ATOM 652 O ARG A 40 3.687 -14.216 -0.559 1.00 0.00 O ATOM 653 CB ARG A 40 4.369 -12.963 -3.574 1.00 0.00 C ATOM 654 CG ARG A 40 5.028 -11.608 -3.767 1.00 0.00 C ATOM 655 CD ARG A 40 5.014 -11.184 -5.228 1.00 0.00 C ATOM 656 NE ARG A 40 6.328 -10.735 -5.681 1.00 0.00 N ATOM 657 CZ ARG A 40 6.732 -10.801 -6.944 1.00 0.00 C ATOM 658 NH1 ARG A 40 5.928 -11.295 -7.876 1.00 0.00 N ATOM 659 NH2 ARG A 40 7.942 -10.372 -7.278 1.00 0.00 N ATOM 0 H ARG A 40 3.876 -15.501 -2.986 1.00 0.00 H new ATOM 0 HA ARG A 40 6.113 -13.626 -2.506 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.380 -13.501 -4.522 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.323 -12.814 -3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.510 -10.861 -3.165 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.057 -11.648 -3.409 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.684 -12.020 -5.845 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.290 -10.381 -5.365 1.00 0.00 H new ATOM 0 HE ARG A 40 6.971 -10.350 -4.989 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.997 -11.625 -7.623 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.241 -11.344 -8.846 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.563 -9.991 -6.564 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.251 -10.423 -8.249 1.00 0.00 H new ATOM 673 N GLY A 41 4.911 -12.329 -0.598 1.00 0.00 N ATOM 674 CA GLY A 41 4.446 -11.897 0.707 1.00 0.00 C ATOM 675 C GLY A 41 5.014 -10.550 1.108 1.00 0.00 C ATOM 676 O GLY A 41 6.168 -10.241 0.810 1.00 0.00 O ATOM 0 H GLY A 41 5.571 -11.695 -1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.357 -11.842 0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.724 -12.642 1.453 1.00 0.00 H new ATOM 680 N CYS A 42 4.202 -9.745 1.784 1.00 0.00 N ATOM 681 CA CYS A 42 4.628 -8.422 2.225 1.00 0.00 C ATOM 682 C CYS A 42 5.518 -8.521 3.460 1.00 0.00 C ATOM 683 O CYS A 42 5.407 -9.464 4.244 1.00 0.00 O ATOM 684 CB CYS A 42 3.411 -7.546 2.529 1.00 0.00 C ATOM 685 SG CYS A 42 2.135 -7.569 1.228 1.00 0.00 S ATOM 0 H CYS A 42 3.244 -9.986 2.039 1.00 0.00 H new ATOM 0 HA CYS A 42 5.203 -7.966 1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 42 2.964 -7.876 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.744 -6.519 2.678 1.00 0.00 H new ATOM 690 N ALA A 43 6.401 -7.542 3.627 1.00 0.00 N ATOM 691 CA ALA A 43 7.308 -7.517 4.768 1.00 0.00 C ATOM 692 C ALA A 43 7.737 -6.091 5.097 1.00 0.00 C ATOM 693 O ALA A 43 7.165 -5.127 4.589 1.00 0.00 O ATOM 694 CB ALA A 43 8.526 -8.386 4.492 1.00 0.00 C ATOM 0 H ALA A 43 6.508 -6.755 2.986 1.00 0.00 H new ATOM 0 HA ALA A 43 6.777 -7.917 5.632 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.195 -8.358 5.352 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.207 -9.413 4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 43 9.049 -8.010 3.613 1.00 0.00 H new ATOM 700 N VAL A 44 8.747 -5.965 5.952 1.00 0.00 N ATOM 701 CA VAL A 44 9.253 -4.656 6.350 1.00 0.00 C ATOM 702 C VAL A 44 10.776 -4.617 6.297 1.00 0.00 C ATOM 703 O VAL A 44 11.398 -3.650 6.738 1.00 0.00 O ATOM 704 CB VAL A 44 8.789 -4.283 7.770 1.00 0.00 C ATOM 705 CG1 VAL A 44 7.332 -3.846 7.760 1.00 0.00 C ATOM 706 CG2 VAL A 44 8.997 -5.452 8.722 1.00 0.00 C ATOM 0 H VAL A 44 9.231 -6.753 6.382 1.00 0.00 H new ATOM 0 HA VAL A 44 8.849 -3.932 5.643 1.00 0.00 H new ATOM 0 HB VAL A 44 9.391 -3.445 8.121 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.023 -3.587 8.773 1.00 0.00 H new ATOM 0 HG12 VAL A 44 7.217 -2.977 7.112 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.710 -4.661 7.388 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.664 -5.171 9.721 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.421 -6.310 8.375 1.00 0.00 H new ATOM 0 HG23 VAL A 44 10.055 -5.713 8.752 1.00 0.00 H new ATOM 716 N SER A 45 11.371 -5.673 5.754 1.00 0.00 N ATOM 717 CA SER A 45 12.823 -5.761 5.646 1.00 0.00 C ATOM 718 C SER A 45 13.230 -6.463 4.354 1.00 0.00 C ATOM 719 O SER A 45 12.421 -7.141 3.720 1.00 0.00 O ATOM 720 CB SER A 45 13.401 -6.509 6.849 1.00 0.00 C ATOM 721 OG SER A 45 13.423 -5.682 8.000 1.00 0.00 O ATOM 0 H SER A 45 10.871 -6.480 5.382 1.00 0.00 H new ATOM 0 HA SER A 45 13.223 -4.747 5.631 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.805 -7.400 7.048 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.412 -6.847 6.620 1.00 0.00 H new ATOM 0 HG SER A 45 12.949 -4.845 7.811 1.00 0.00 H new ATOM 727 N CYS A 46 14.491 -6.296 3.969 1.00 0.00 N ATOM 728 CA CYS A 46 15.008 -6.911 2.753 1.00 0.00 C ATOM 729 C CYS A 46 16.051 -7.976 3.083 1.00 0.00 C ATOM 730 O CYS A 46 17.254 -7.773 2.919 1.00 0.00 O ATOM 731 CB CYS A 46 15.620 -5.848 1.838 1.00 0.00 C ATOM 732 SG CYS A 46 14.816 -5.717 0.209 1.00 0.00 S ATOM 0 H CYS A 46 15.174 -5.739 4.483 1.00 0.00 H new ATOM 0 HA CYS A 46 14.176 -7.390 2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 46 15.566 -4.880 2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 46 16.676 -6.074 1.693 1.00 0.00 H new ATOM 737 N PRO A 47 15.580 -9.138 3.559 1.00 0.00 N ATOM 738 CA PRO A 47 16.454 -10.257 3.922 1.00 0.00 C ATOM 739 C PRO A 47 17.100 -10.906 2.703 1.00 0.00 C ATOM 740 O PRO A 47 17.036 -10.373 1.595 1.00 0.00 O ATOM 741 CB PRO A 47 15.504 -11.240 4.610 1.00 0.00 C ATOM 742 CG PRO A 47 14.161 -10.928 4.045 1.00 0.00 C ATOM 743 CD PRO A 47 14.157 -9.448 3.780 1.00 0.00 C ATOM 0 HA PRO A 47 17.286 -9.938 4.549 1.00 0.00 H new ATOM 0 HB2 PRO A 47 15.788 -12.273 4.408 1.00 0.00 H new ATOM 0 HB3 PRO A 47 15.518 -11.112 5.692 1.00 0.00 H new ATOM 0 HG2 PRO A 47 13.984 -11.489 3.128 1.00 0.00 H new ATOM 0 HG3 PRO A 47 13.370 -11.201 4.744 1.00 0.00 H new ATOM 0 HD2 PRO A 47 13.551 -9.197 2.909 1.00 0.00 H new ATOM 0 HD3 PRO A 47 13.750 -8.890 4.623 1.00 0.00 H new ATOM 751 N LYS A 48 17.724 -12.060 2.914 1.00 0.00 N ATOM 752 CA LYS A 48 18.381 -12.784 1.832 1.00 0.00 C ATOM 753 C LYS A 48 18.007 -14.263 1.861 1.00 0.00 C ATOM 754 O LYS A 48 17.098 -14.669 2.584 1.00 0.00 O ATOM 755 CB LYS A 48 19.900 -12.629 1.936 1.00 0.00 C ATOM 756 CG LYS A 48 20.517 -13.430 3.071 1.00 0.00 C ATOM 757 CD LYS A 48 20.223 -12.799 4.422 1.00 0.00 C ATOM 758 CE LYS A 48 21.467 -12.753 5.297 1.00 0.00 C ATOM 759 NZ LYS A 48 22.126 -11.419 5.254 1.00 0.00 N ATOM 0 H LYS A 48 17.789 -12.514 3.825 1.00 0.00 H new ATOM 0 HA LYS A 48 18.042 -12.360 0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 48 20.354 -12.939 0.995 1.00 0.00 H new ATOM 0 HB3 LYS A 48 20.141 -11.575 2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 48 20.129 -14.448 3.052 1.00 0.00 H new ATOM 0 HG3 LYS A 48 21.595 -13.497 2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 48 19.841 -11.789 4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 48 19.442 -13.366 4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 48 21.196 -12.991 6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 48 22.171 -13.517 4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 22.969 -11.429 5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 22.407 -11.202 4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 21.463 -10.693 5.593 1.00 0.00 H new ATOM 773 N ALA A 49 18.715 -15.063 1.070 1.00 0.00 N ATOM 774 CA ALA A 49 18.459 -16.496 1.008 1.00 0.00 C ATOM 775 C ALA A 49 19.670 -17.247 0.466 1.00 0.00 C ATOM 776 O ALA A 49 20.748 -16.674 0.303 1.00 0.00 O ATOM 777 CB ALA A 49 17.234 -16.777 0.150 1.00 0.00 C ATOM 0 H ALA A 49 19.470 -14.743 0.464 1.00 0.00 H new ATOM 0 HA ALA A 49 18.268 -16.850 2.021 1.00 0.00 H new ATOM 0 HB1 ALA A 49 17.055 -17.852 0.113 1.00 0.00 H new ATOM 0 HB2 ALA A 49 16.366 -16.279 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 49 17.403 -16.402 -0.859 1.00 0.00 H new ATOM 783 N LYS A 50 19.488 -18.534 0.188 1.00 0.00 N ATOM 784 CA LYS A 50 20.565 -19.364 -0.336 1.00 0.00 C ATOM 785 C LYS A 50 20.847 -19.031 -1.798 1.00 0.00 C ATOM 786 O LYS A 50 20.012 -18.464 -2.502 1.00 0.00 O ATOM 787 CB LYS A 50 20.208 -20.846 -0.200 1.00 0.00 C ATOM 788 CG LYS A 50 20.483 -21.413 1.182 1.00 0.00 C ATOM 789 CD LYS A 50 21.970 -21.619 1.414 1.00 0.00 C ATOM 790 CE LYS A 50 22.471 -22.884 0.734 1.00 0.00 C ATOM 791 NZ LYS A 50 23.958 -22.953 0.715 1.00 0.00 N ATOM 0 H LYS A 50 18.603 -19.025 0.317 1.00 0.00 H new ATOM 0 HA LYS A 50 21.464 -19.158 0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 50 19.152 -20.980 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 50 20.773 -21.417 -0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 50 20.086 -20.737 1.939 1.00 0.00 H new ATOM 0 HG3 LYS A 50 19.961 -22.363 1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 50 22.521 -20.758 1.035 1.00 0.00 H new ATOM 0 HD3 LYS A 50 22.168 -21.678 2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 50 22.074 -23.757 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 50 22.093 -22.921 -0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 24.259 -23.830 0.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 24.337 -22.134 0.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 24.318 -22.944 1.690 1.00 0.00 H new ATOM 805 N PRO A 51 22.051 -19.392 -2.266 1.00 0.00 N ATOM 806 CA PRO A 51 22.470 -19.142 -3.649 1.00 0.00 C ATOM 807 C PRO A 51 21.712 -20.009 -4.649 1.00 0.00 C ATOM 808 O PRO A 51 21.767 -19.773 -5.855 1.00 0.00 O ATOM 809 CB PRO A 51 23.956 -19.509 -3.641 1.00 0.00 C ATOM 810 CG PRO A 51 24.100 -20.484 -2.524 1.00 0.00 C ATOM 811 CD PRO A 51 23.097 -20.071 -1.483 1.00 0.00 C ATOM 0 HA PRO A 51 22.273 -18.115 -3.956 1.00 0.00 H new ATOM 0 HB2 PRO A 51 24.260 -19.948 -4.591 1.00 0.00 H new ATOM 0 HB3 PRO A 51 24.580 -18.630 -3.482 1.00 0.00 H new ATOM 0 HG2 PRO A 51 23.910 -21.501 -2.867 1.00 0.00 H new ATOM 0 HG3 PRO A 51 25.112 -20.467 -2.119 1.00 0.00 H new ATOM 0 HD2 PRO A 51 22.700 -20.931 -0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 51 23.539 -19.406 -0.741 1.00 0.00 H new ATOM 819 N ASN A 52 21.006 -21.013 -4.140 1.00 0.00 N ATOM 820 CA ASN A 52 20.237 -21.915 -4.989 1.00 0.00 C ATOM 821 C ASN A 52 18.852 -21.344 -5.276 1.00 0.00 C ATOM 822 O ASN A 52 18.410 -21.310 -6.424 1.00 0.00 O ATOM 823 CB ASN A 52 20.108 -23.288 -4.326 1.00 0.00 C ATOM 824 CG ASN A 52 21.454 -23.943 -4.086 1.00 0.00 C ATOM 825 OD1 ASN A 52 22.007 -24.595 -4.973 1.00 0.00 O ATOM 826 ND2 ASN A 52 21.989 -23.773 -2.882 1.00 0.00 N ATOM 0 H ASN A 52 20.951 -21.223 -3.143 1.00 0.00 H new ATOM 0 HA ASN A 52 20.768 -22.024 -5.935 1.00 0.00 H new ATOM 0 HB2 ASN A 52 19.584 -23.182 -3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 52 19.499 -23.936 -4.955 1.00 0.00 H new ATOM 0 HD21 ASN A 52 22.893 -24.191 -2.662 1.00 0.00 H new ATOM 0 HD22 ASN A 52 21.496 -23.225 -2.177 1.00 0.00 H new ATOM 833 N GLU A 53 18.173 -20.895 -4.224 1.00 0.00 N ATOM 834 CA GLU A 53 16.838 -20.326 -4.364 1.00 0.00 C ATOM 835 C GLU A 53 16.909 -18.897 -4.895 1.00 0.00 C ATOM 836 O GLU A 53 17.993 -18.342 -5.075 1.00 0.00 O ATOM 837 CB GLU A 53 16.108 -20.346 -3.020 1.00 0.00 C ATOM 838 CG GLU A 53 16.591 -19.282 -2.049 1.00 0.00 C ATOM 839 CD GLU A 53 16.239 -19.603 -0.609 1.00 0.00 C ATOM 840 OE1 GLU A 53 15.050 -19.484 -0.248 1.00 0.00 O ATOM 841 OE2 GLU A 53 17.154 -19.973 0.156 1.00 0.00 O ATOM 0 H GLU A 53 18.525 -20.915 -3.267 1.00 0.00 H new ATOM 0 HA GLU A 53 16.285 -20.934 -5.079 1.00 0.00 H new ATOM 0 HB2 GLU A 53 15.041 -20.210 -3.194 1.00 0.00 H new ATOM 0 HB3 GLU A 53 16.234 -21.327 -2.562 1.00 0.00 H new ATOM 0 HG2 GLU A 53 17.672 -19.176 -2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 53 16.153 -18.322 -2.321 1.00 0.00 H new ATOM 848 N THR A 54 15.744 -18.307 -5.146 1.00 0.00 N ATOM 849 CA THR A 54 15.673 -16.944 -5.658 1.00 0.00 C ATOM 850 C THR A 54 14.734 -16.089 -4.815 1.00 0.00 C ATOM 851 O THR A 54 13.607 -16.489 -4.523 1.00 0.00 O ATOM 852 CB THR A 54 15.196 -16.919 -7.123 1.00 0.00 C ATOM 853 OG1 THR A 54 15.842 -17.959 -7.866 1.00 0.00 O ATOM 854 CG2 THR A 54 15.492 -15.572 -7.765 1.00 0.00 C ATOM 0 H THR A 54 14.837 -18.752 -5.003 1.00 0.00 H new ATOM 0 HA THR A 54 16.681 -16.533 -5.605 1.00 0.00 H new ATOM 0 HB THR A 54 14.118 -17.080 -7.134 1.00 0.00 H new ATOM 0 HG1 THR A 54 15.207 -18.349 -8.503 1.00 0.00 H new ATOM 0 HG21 THR A 54 15.147 -15.578 -8.799 1.00 0.00 H new ATOM 0 HG22 THR A 54 14.976 -14.785 -7.214 1.00 0.00 H new ATOM 0 HG23 THR A 54 16.566 -15.386 -7.742 1.00 0.00 H new ATOM 862 N VAL A 55 15.205 -14.908 -4.428 1.00 0.00 N ATOM 863 CA VAL A 55 14.406 -13.994 -3.620 1.00 0.00 C ATOM 864 C VAL A 55 14.549 -12.558 -4.111 1.00 0.00 C ATOM 865 O VAL A 55 15.649 -12.108 -4.432 1.00 0.00 O ATOM 866 CB VAL A 55 14.809 -14.060 -2.135 1.00 0.00 C ATOM 867 CG1 VAL A 55 13.957 -13.109 -1.308 1.00 0.00 C ATOM 868 CG2 VAL A 55 14.692 -15.484 -1.614 1.00 0.00 C ATOM 0 H VAL A 55 16.136 -14.562 -4.661 1.00 0.00 H new ATOM 0 HA VAL A 55 13.367 -14.307 -3.721 1.00 0.00 H new ATOM 0 HB VAL A 55 15.850 -13.749 -2.045 1.00 0.00 H new ATOM 0 HG11 VAL A 55 14.256 -13.169 -0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 55 14.097 -12.089 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 55 12.907 -13.386 -1.402 1.00 0.00 H new ATOM 0 HG21 VAL A 55 14.981 -15.512 -0.563 1.00 0.00 H new ATOM 0 HG22 VAL A 55 13.662 -15.825 -1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 55 15.349 -16.137 -2.188 1.00 0.00 H new ATOM 878 N GLN A 56 13.430 -11.843 -4.166 1.00 0.00 N ATOM 879 CA GLN A 56 13.431 -10.457 -4.618 1.00 0.00 C ATOM 880 C GLN A 56 12.488 -9.607 -3.773 1.00 0.00 C ATOM 881 O GLN A 56 11.273 -9.807 -3.790 1.00 0.00 O ATOM 882 CB GLN A 56 13.025 -10.378 -6.091 1.00 0.00 C ATOM 883 CG GLN A 56 13.697 -11.426 -6.964 1.00 0.00 C ATOM 884 CD GLN A 56 12.829 -12.650 -7.179 1.00 0.00 C ATOM 885 OE1 GLN A 56 13.275 -13.790 -6.664 1.00 0.00 O flip ATOM 886 NE2 GLN A 56 11.769 -12.573 -7.800 1.00 0.00 N flip ATOM 0 H GLN A 56 12.512 -12.201 -3.903 1.00 0.00 H new ATOM 0 HA GLN A 56 14.442 -10.066 -4.505 1.00 0.00 H new ATOM 0 HB2 GLN A 56 11.944 -10.492 -6.168 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.269 -9.387 -6.474 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.943 -10.985 -7.930 1.00 0.00 H new ATOM 0 HG3 GLN A 56 14.637 -11.729 -6.503 1.00 0.00 H new ATOM 0 HE21 GLN A 56 11.464 -11.677 -8.179 1.00 0.00 H new ATOM 0 HE22 GLN A 56 11.196 -13.406 -7.936 1.00 0.00 H new ATOM 895 N CYS A 57 13.055 -8.660 -3.034 1.00 0.00 N ATOM 896 CA CYS A 57 12.265 -7.780 -2.180 1.00 0.00 C ATOM 897 C CYS A 57 12.308 -6.343 -2.693 1.00 0.00 C ATOM 898 O CYS A 57 13.378 -5.743 -2.803 1.00 0.00 O ATOM 899 CB CYS A 57 12.780 -7.835 -0.741 1.00 0.00 C ATOM 900 SG CYS A 57 14.568 -7.530 -0.578 1.00 0.00 S ATOM 0 H CYS A 57 14.059 -8.482 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 57 11.231 -8.125 -2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 57 12.241 -7.098 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 57 12.550 -8.814 -0.321 1.00 0.00 H new ATOM 905 N CYS A 58 11.137 -5.797 -3.005 1.00 0.00 N ATOM 906 CA CYS A 58 11.039 -4.432 -3.505 1.00 0.00 C ATOM 907 C CYS A 58 10.360 -3.525 -2.483 1.00 0.00 C ATOM 908 O CYS A 58 9.464 -3.953 -1.757 1.00 0.00 O ATOM 909 CB CYS A 58 10.263 -4.404 -4.823 1.00 0.00 C ATOM 910 SG CYS A 58 11.247 -3.857 -6.255 1.00 0.00 S ATOM 0 H CYS A 58 10.243 -6.280 -2.920 1.00 0.00 H new ATOM 0 HA CYS A 58 12.050 -4.062 -3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 58 9.873 -5.402 -5.024 1.00 0.00 H new ATOM 0 HB3 CYS A 58 9.404 -3.742 -4.712 1.00 0.00 H new ATOM 915 N SER A 59 10.794 -2.269 -2.433 1.00 0.00 N ATOM 916 CA SER A 59 10.231 -1.303 -1.498 1.00 0.00 C ATOM 917 C SER A 59 9.827 -0.021 -2.219 1.00 0.00 C ATOM 918 O SER A 59 10.342 1.059 -1.928 1.00 0.00 O ATOM 919 CB SER A 59 11.240 -0.983 -0.393 1.00 0.00 C ATOM 920 OG SER A 59 10.686 -0.095 0.562 1.00 0.00 O ATOM 0 H SER A 59 11.534 -1.897 -3.029 1.00 0.00 H new ATOM 0 HA SER A 59 9.340 -1.744 -1.051 1.00 0.00 H new ATOM 0 HB2 SER A 59 11.549 -1.905 0.100 1.00 0.00 H new ATOM 0 HB3 SER A 59 12.135 -0.540 -0.830 1.00 0.00 H new ATOM 0 HG SER A 59 10.443 0.747 0.123 1.00 0.00 H new ATOM 926 N THR A 60 8.900 -0.148 -3.164 1.00 0.00 N ATOM 927 CA THR A 60 8.426 0.999 -3.929 1.00 0.00 C ATOM 928 C THR A 60 7.166 0.653 -4.714 1.00 0.00 C ATOM 929 O THR A 60 6.974 -0.492 -5.125 1.00 0.00 O ATOM 930 CB THR A 60 9.503 1.506 -4.906 1.00 0.00 C ATOM 931 OG1 THR A 60 10.586 0.571 -4.970 1.00 0.00 O ATOM 932 CG2 THR A 60 10.027 2.868 -4.475 1.00 0.00 C ATOM 0 H THR A 60 8.463 -1.034 -3.418 1.00 0.00 H new ATOM 0 HA THR A 60 8.198 1.786 -3.210 1.00 0.00 H new ATOM 0 HB THR A 60 9.050 1.604 -5.892 1.00 0.00 H new ATOM 0 HG1 THR A 60 11.266 0.900 -5.594 1.00 0.00 H new ATOM 0 HG21 THR A 60 10.787 3.205 -5.180 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.206 3.584 -4.456 1.00 0.00 H new ATOM 0 HG23 THR A 60 10.465 2.791 -3.480 1.00 0.00 H new ATOM 940 N ASP A 61 6.311 1.648 -4.920 1.00 0.00 N ATOM 941 CA ASP A 61 5.069 1.450 -5.658 1.00 0.00 C ATOM 942 C ASP A 61 5.352 0.962 -7.076 1.00 0.00 C ATOM 943 O ASP A 61 6.115 1.583 -7.817 1.00 0.00 O ATOM 944 CB ASP A 61 4.264 2.749 -5.703 1.00 0.00 C ATOM 945 CG ASP A 61 4.915 3.804 -6.577 1.00 0.00 C ATOM 946 OD1 ASP A 61 5.765 4.560 -6.061 1.00 0.00 O ATOM 947 OD2 ASP A 61 4.576 3.872 -7.776 1.00 0.00 O ATOM 0 H ASP A 61 6.455 2.601 -4.586 1.00 0.00 H new ATOM 0 HA ASP A 61 4.485 0.689 -5.141 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.262 2.539 -6.077 1.00 0.00 H new ATOM 0 HB3 ASP A 61 4.151 3.138 -4.691 1.00 0.00 H new ATOM 952 N LYS A 62 4.733 -0.153 -7.447 1.00 0.00 N ATOM 953 CA LYS A 62 4.917 -0.725 -8.776 1.00 0.00 C ATOM 954 C LYS A 62 6.361 -1.172 -8.981 1.00 0.00 C ATOM 955 O LYS A 62 6.865 -1.183 -10.104 1.00 0.00 O ATOM 956 CB LYS A 62 4.530 0.294 -9.850 1.00 0.00 C ATOM 957 CG LYS A 62 3.235 1.028 -9.553 1.00 0.00 C ATOM 958 CD LYS A 62 2.044 0.084 -9.563 1.00 0.00 C ATOM 959 CE LYS A 62 1.577 -0.209 -10.981 1.00 0.00 C ATOM 960 NZ LYS A 62 1.068 1.013 -11.662 1.00 0.00 N ATOM 0 H LYS A 62 4.099 -0.679 -6.846 1.00 0.00 H new ATOM 0 HA LYS A 62 4.270 -1.598 -8.862 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.335 1.022 -9.955 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.436 -0.218 -10.808 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.306 1.515 -8.580 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.083 1.814 -10.293 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.313 -0.849 -9.067 1.00 0.00 H new ATOM 0 HD3 LYS A 62 1.225 0.523 -8.993 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.403 -0.627 -11.556 1.00 0.00 H new ATOM 0 HE3 LYS A 62 0.791 -0.964 -10.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 0.436 0.739 -12.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 0.544 1.598 -10.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 1.868 1.558 -12.042 1.00 0.00 H new ATOM 974 N CYS A 63 7.022 -1.541 -7.889 1.00 0.00 N ATOM 975 CA CYS A 63 8.408 -1.990 -7.948 1.00 0.00 C ATOM 976 C CYS A 63 8.485 -3.513 -8.003 1.00 0.00 C ATOM 977 O CYS A 63 9.173 -4.080 -8.850 1.00 0.00 O ATOM 978 CB CYS A 63 9.186 -1.472 -6.736 1.00 0.00 C ATOM 979 SG CYS A 63 10.935 -1.982 -6.703 1.00 0.00 S ATOM 0 H CYS A 63 6.620 -1.538 -6.952 1.00 0.00 H new ATOM 0 HA CYS A 63 8.855 -1.588 -8.857 1.00 0.00 H new ATOM 0 HB2 CYS A 63 9.136 -0.383 -6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.699 -1.824 -5.827 1.00 0.00 H new ATOM 984 N ASN A 64 7.772 -4.169 -7.093 1.00 0.00 N ATOM 985 CA ASN A 64 7.758 -5.626 -7.037 1.00 0.00 C ATOM 986 C ASN A 64 7.413 -6.219 -8.400 1.00 0.00 C ATOM 987 O ASN A 64 6.282 -6.104 -8.871 1.00 0.00 O ATOM 988 CB ASN A 64 6.753 -6.108 -5.989 1.00 0.00 C ATOM 989 CG ASN A 64 7.328 -7.185 -5.090 1.00 0.00 C ATOM 990 OD1 ASN A 64 8.532 -7.220 -4.835 1.00 0.00 O ATOM 991 ND2 ASN A 64 6.466 -8.071 -4.603 1.00 0.00 N ATOM 0 H ASN A 64 7.196 -3.714 -6.384 1.00 0.00 H new ATOM 0 HA ASN A 64 8.755 -5.964 -6.755 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.433 -5.262 -5.380 1.00 0.00 H new ATOM 0 HB3 ASN A 64 5.865 -6.493 -6.491 1.00 0.00 H new ATOM 0 HD21 ASN A 64 6.794 -8.818 -3.991 1.00 0.00 H new ATOM 0 HD22 ASN A 64 5.476 -8.004 -4.841 1.00 0.00 H new ATOM 998 N LYS A 65 8.396 -6.855 -9.028 1.00 0.00 N ATOM 999 CA LYS A 65 8.198 -7.469 -10.336 1.00 0.00 C ATOM 1000 C LYS A 65 8.245 -8.990 -10.235 1.00 0.00 C ATOM 1001 O LYS A 65 7.209 -9.655 -10.257 1.00 0.00 O ATOM 1002 CB LYS A 65 9.265 -6.980 -11.319 1.00 0.00 C ATOM 1003 CG LYS A 65 10.655 -7.515 -11.024 1.00 0.00 C ATOM 1004 CD LYS A 65 10.925 -8.809 -11.773 1.00 0.00 C ATOM 1005 CE LYS A 65 12.416 -9.071 -11.914 1.00 0.00 C ATOM 1006 NZ LYS A 65 12.709 -10.517 -12.114 1.00 0.00 N ATOM 0 H LYS A 65 9.339 -6.959 -8.652 1.00 0.00 H new ATOM 0 HA LYS A 65 7.214 -7.176 -10.702 1.00 0.00 H new ATOM 0 HB2 LYS A 65 8.979 -7.274 -12.329 1.00 0.00 H new ATOM 0 HB3 LYS A 65 9.293 -5.891 -11.300 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.400 -6.770 -11.303 1.00 0.00 H new ATOM 0 HG3 LYS A 65 10.761 -7.685 -9.953 1.00 0.00 H new ATOM 0 HD2 LYS A 65 10.457 -9.640 -11.246 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.468 -8.761 -12.761 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.807 -8.501 -12.757 1.00 0.00 H new ATOM 0 HE3 LYS A 65 12.933 -8.716 -11.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.736 -10.654 -12.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 12.359 -11.058 -11.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 12.237 -10.851 -12.979 1.00 0.00 H new