USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 357 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 162:sc= 0.943 (180deg=0.434!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.00646 USER MOD Single : A 4 ASN : amide:sc= -0.683 K(o=-0.68,f=-0.093) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.0466 K(o=-0.047,f=-0.84) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.452) USER MOD Single : A 23 THR OG1 : rot -76:sc= 0.0205 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -4.31! C(o=-4.3!,f=-3.1!) USER MOD Single : A 31 GLN : amide:sc= -1.02! K(o=-1!,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 140:sc= -0.311 (180deg=-1.54!) USER MOD Single : A 35 GLN : amide:sc= -0.229 X(o=-0.23,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.537 -9.147 -5.558 1.00 0.00 N ATOM 2 CA MET A 1 8.130 -10.061 -6.577 1.00 0.00 C ATOM 3 C MET A 1 7.081 -10.374 -7.641 1.00 0.00 C ATOM 4 O MET A 1 7.128 -9.828 -8.744 1.00 0.00 O ATOM 5 CB MET A 1 8.598 -11.353 -5.896 1.00 0.00 C ATOM 6 CG MET A 1 9.789 -11.049 -4.981 1.00 0.00 C ATOM 7 SD MET A 1 9.205 -10.223 -3.479 1.00 0.00 S ATOM 8 CE MET A 1 10.828 -9.760 -2.822 1.00 0.00 C ATOM 0 H1 MET A 1 8.114 -9.170 -4.693 1.00 0.00 H new ATOM 0 H2 MET A 1 7.514 -8.177 -5.933 1.00 0.00 H new ATOM 0 H3 MET A 1 6.569 -9.456 -5.336 1.00 0.00 H new ATOM 0 HA MET A 1 8.988 -9.583 -7.050 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.783 -11.787 -5.317 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.882 -12.090 -6.647 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.307 -11.973 -4.722 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.508 -10.415 -5.501 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.701 -9.228 -1.879 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.423 -10.658 -2.655 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.339 -9.114 -3.536 1.00 0.00 H new ATOM 20 N ILE A 2 6.136 -11.251 -7.302 1.00 0.00 N ATOM 21 CA ILE A 2 5.080 -11.622 -8.240 1.00 0.00 C ATOM 22 C ILE A 2 4.073 -10.484 -8.381 1.00 0.00 C ATOM 23 O ILE A 2 3.930 -9.652 -7.482 1.00 0.00 O ATOM 24 CB ILE A 2 4.366 -12.896 -7.765 1.00 0.00 C ATOM 25 CG1 ILE A 2 3.559 -13.493 -8.926 1.00 0.00 C ATOM 26 CG2 ILE A 2 3.420 -12.566 -6.605 1.00 0.00 C ATOM 27 CD1 ILE A 2 2.841 -14.761 -8.459 1.00 0.00 C ATOM 0 H ILE A 2 6.081 -11.713 -6.394 1.00 0.00 H new ATOM 0 HA ILE A 2 5.534 -11.814 -9.212 1.00 0.00 H new ATOM 0 HB ILE A 2 5.111 -13.616 -7.426 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.833 -12.765 -9.288 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.221 -13.725 -9.760 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.918 -13.475 -6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.992 -12.146 -5.777 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.676 -11.841 -6.937 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.269 -15.181 -9.287 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.576 -15.490 -8.118 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.166 -14.516 -7.639 1.00 0.00 H new ATOM 39 N SER A 3 3.381 -10.456 -9.515 1.00 0.00 N ATOM 40 CA SER A 3 2.388 -9.420 -9.777 1.00 0.00 C ATOM 41 C SER A 3 0.977 -10.002 -9.709 1.00 0.00 C ATOM 42 O SER A 3 0.216 -9.936 -10.677 1.00 0.00 O ATOM 43 CB SER A 3 2.640 -8.807 -11.157 1.00 0.00 C ATOM 44 OG SER A 3 2.864 -9.847 -12.101 1.00 0.00 O ATOM 0 H SER A 3 3.489 -11.137 -10.266 1.00 0.00 H new ATOM 0 HA SER A 3 2.476 -8.644 -9.016 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.785 -8.203 -11.461 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.503 -8.142 -11.120 1.00 0.00 H new ATOM 0 HG SER A 3 3.024 -9.457 -12.986 1.00 0.00 H new ATOM 50 N ASN A 4 0.639 -10.577 -8.554 1.00 0.00 N ATOM 51 CA ASN A 4 -0.681 -11.175 -8.359 1.00 0.00 C ATOM 52 C ASN A 4 -1.140 -11.006 -6.910 1.00 0.00 C ATOM 53 O ASN A 4 -1.720 -9.978 -6.556 1.00 0.00 O ATOM 54 CB ASN A 4 -0.639 -12.662 -8.724 1.00 0.00 C ATOM 55 CG ASN A 4 -0.678 -12.823 -10.240 1.00 0.00 C ATOM 56 OD1 ASN A 4 -1.749 -12.771 -10.844 1.00 0.00 O ATOM 57 ND2 ASN A 4 0.434 -13.013 -10.892 1.00 0.00 N ATOM 0 H ASN A 4 1.257 -10.641 -7.745 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.392 -10.665 -9.009 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.266 -13.119 -8.324 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.484 -13.181 -8.272 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.419 -13.119 -11.906 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.320 -13.056 -10.388 1.00 0.00 H new ATOM 64 N ALA A 5 -0.874 -12.016 -6.075 1.00 0.00 N ATOM 65 CA ALA A 5 -1.264 -11.958 -4.666 1.00 0.00 C ATOM 66 C ALA A 5 -0.816 -10.639 -4.049 1.00 0.00 C ATOM 67 O ALA A 5 -1.408 -10.154 -3.082 1.00 0.00 O ATOM 68 CB ALA A 5 -0.636 -13.123 -3.893 1.00 0.00 C ATOM 0 H ALA A 5 -0.395 -12.874 -6.348 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.350 -12.032 -4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.934 -13.068 -2.846 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.976 -14.067 -4.318 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.450 -13.064 -3.964 1.00 0.00 H new ATOM 74 N LYS A 6 0.234 -10.065 -4.626 1.00 0.00 N ATOM 75 CA LYS A 6 0.772 -8.799 -4.151 1.00 0.00 C ATOM 76 C LYS A 6 -0.199 -7.663 -4.455 1.00 0.00 C ATOM 77 O LYS A 6 -0.529 -6.865 -3.578 1.00 0.00 O ATOM 78 CB LYS A 6 2.114 -8.531 -4.833 1.00 0.00 C ATOM 79 CG LYS A 6 2.840 -7.394 -4.113 1.00 0.00 C ATOM 80 CD LYS A 6 4.246 -7.242 -4.695 1.00 0.00 C ATOM 81 CE LYS A 6 4.955 -6.066 -4.018 1.00 0.00 C ATOM 82 NZ LYS A 6 5.948 -5.474 -4.956 1.00 0.00 N ATOM 0 H LYS A 6 0.730 -10.459 -5.426 1.00 0.00 H new ATOM 0 HA LYS A 6 0.915 -8.855 -3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.726 -9.433 -4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.955 -8.269 -5.879 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.285 -6.463 -4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.897 -7.603 -3.045 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.815 -8.159 -4.543 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.190 -7.076 -5.771 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.227 -5.312 -3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.454 -6.403 -3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.428 -4.675 -4.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.650 -6.195 -5.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.460 -5.137 -5.811 1.00 0.00 H new ATOM 96 N ILE A 7 -0.656 -7.603 -5.705 1.00 0.00 N ATOM 97 CA ILE A 7 -1.596 -6.565 -6.119 1.00 0.00 C ATOM 98 C ILE A 7 -2.809 -6.562 -5.200 1.00 0.00 C ATOM 99 O ILE A 7 -3.215 -5.515 -4.700 1.00 0.00 O ATOM 100 CB ILE A 7 -2.051 -6.808 -7.560 1.00 0.00 C ATOM 101 CG1 ILE A 7 -0.835 -6.815 -8.491 1.00 0.00 C ATOM 102 CG2 ILE A 7 -3.010 -5.693 -7.992 1.00 0.00 C ATOM 103 CD1 ILE A 7 -1.231 -7.414 -9.842 1.00 0.00 C ATOM 0 H ILE A 7 -0.393 -8.256 -6.443 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.094 -5.599 -6.059 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.559 -7.771 -7.617 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.461 -5.800 -8.627 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.027 -7.396 -8.047 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.333 -5.868 -9.018 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.879 -5.686 -7.335 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.501 -4.731 -7.931 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.366 -7.419 -10.505 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.584 -8.435 -9.698 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.026 -6.815 -10.287 1.00 0.00 H new ATOM 115 N ALA A 8 -3.376 -7.745 -4.979 1.00 0.00 N ATOM 116 CA ALA A 8 -4.545 -7.879 -4.114 1.00 0.00 C ATOM 117 C ALA A 8 -4.246 -7.318 -2.728 1.00 0.00 C ATOM 118 O ALA A 8 -5.097 -6.677 -2.113 1.00 0.00 O ATOM 119 CB ALA A 8 -4.944 -9.351 -4.000 1.00 0.00 C ATOM 0 H ALA A 8 -3.047 -8.621 -5.385 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.369 -7.316 -4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.817 -9.442 -3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.183 -9.741 -4.989 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.117 -9.920 -3.576 1.00 0.00 H new ATOM 125 N ARG A 9 -3.030 -7.560 -2.245 1.00 0.00 N ATOM 126 CA ARG A 9 -2.631 -7.064 -0.933 1.00 0.00 C ATOM 127 C ARG A 9 -2.659 -5.537 -0.907 1.00 0.00 C ATOM 128 O ARG A 9 -3.567 -4.945 -0.332 1.00 0.00 O ATOM 129 CB ARG A 9 -1.232 -7.570 -0.570 1.00 0.00 C ATOM 130 CG ARG A 9 -0.975 -7.320 0.921 1.00 0.00 C ATOM 131 CD ARG A 9 0.527 -7.186 1.168 1.00 0.00 C ATOM 132 NE ARG A 9 1.199 -8.448 0.875 1.00 0.00 N ATOM 133 CZ ARG A 9 2.316 -8.803 1.501 1.00 0.00 C ATOM 134 NH1 ARG A 9 2.844 -8.018 2.401 1.00 0.00 N ATOM 135 NH2 ARG A 9 2.887 -9.941 1.215 1.00 0.00 N ATOM 0 H ARG A 9 -2.311 -8.091 -2.737 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.341 -7.440 -0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.148 -8.634 -0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.480 -7.059 -1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.489 -6.414 1.242 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.379 -8.142 1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.937 -6.393 0.542 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.709 -6.900 2.204 1.00 0.00 H new ATOM 0 HE ARG A 9 0.802 -9.072 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.399 -7.128 2.626 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.702 -8.295 2.879 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.476 -10.556 0.512 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.745 -10.216 1.694 1.00 0.00 H new ATOM 149 N ILE A 10 -1.663 -4.906 -1.530 1.00 0.00 N ATOM 150 CA ILE A 10 -1.594 -3.443 -1.561 1.00 0.00 C ATOM 151 C ILE A 10 -2.953 -2.846 -1.926 1.00 0.00 C ATOM 152 O ILE A 10 -3.386 -1.858 -1.332 1.00 0.00 O ATOM 153 CB ILE A 10 -0.543 -2.981 -2.578 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.838 -3.511 -2.174 1.00 0.00 C ATOM 155 CG2 ILE A 10 -0.509 -1.449 -2.615 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.807 -3.363 -3.350 1.00 0.00 C ATOM 0 H ILE A 10 -0.900 -5.378 -2.015 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.311 -3.097 -0.567 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.803 -3.366 -3.564 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.212 -2.961 -1.310 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.765 -4.558 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.238 -1.119 -3.337 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.489 -1.070 -2.907 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.252 -1.067 -1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.789 -3.740 -3.062 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.435 -3.932 -4.202 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.888 -2.311 -3.624 1.00 0.00 H new ATOM 168 N ASN A 11 -3.618 -3.456 -2.904 1.00 0.00 N ATOM 169 CA ASN A 11 -4.928 -2.988 -3.348 1.00 0.00 C ATOM 170 C ASN A 11 -5.927 -3.015 -2.192 1.00 0.00 C ATOM 171 O ASN A 11 -6.397 -1.971 -1.741 1.00 0.00 O ATOM 172 CB ASN A 11 -5.423 -3.881 -4.496 1.00 0.00 C ATOM 173 CG ASN A 11 -6.852 -3.522 -4.894 1.00 0.00 C ATOM 174 OD1 ASN A 11 -7.270 -2.370 -4.762 1.00 0.00 O ATOM 175 ND2 ASN A 11 -7.633 -4.451 -5.377 1.00 0.00 N ATOM 0 H ASN A 11 -3.271 -4.275 -3.404 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.840 -1.960 -3.698 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.764 -3.771 -5.357 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.379 -4.927 -4.192 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.590 -4.224 -5.646 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.285 -5.404 -5.486 1.00 0.00 H new ATOM 182 N GLU A 12 -6.249 -4.220 -1.725 1.00 0.00 N ATOM 183 CA GLU A 12 -7.199 -4.389 -0.626 1.00 0.00 C ATOM 184 C GLU A 12 -6.710 -3.686 0.643 1.00 0.00 C ATOM 185 O GLU A 12 -7.495 -3.054 1.345 1.00 0.00 O ATOM 186 CB GLU A 12 -7.402 -5.883 -0.345 1.00 0.00 C ATOM 187 CG GLU A 12 -8.671 -6.093 0.490 1.00 0.00 C ATOM 188 CD GLU A 12 -9.906 -6.057 -0.407 1.00 0.00 C ATOM 189 OE1 GLU A 12 -10.105 -7.005 -1.149 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.637 -5.082 -0.337 1.00 0.00 O ATOM 0 H GLU A 12 -5.867 -5.093 -2.090 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.146 -3.937 -0.921 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.480 -6.431 -1.284 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.538 -6.282 0.186 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.618 -7.049 1.010 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.745 -5.319 1.254 1.00 0.00 H new ATOM 197 N LEU A 13 -5.415 -3.807 0.927 1.00 0.00 N ATOM 198 CA LEU A 13 -4.833 -3.185 2.119 1.00 0.00 C ATOM 199 C LEU A 13 -5.071 -1.677 2.118 1.00 0.00 C ATOM 200 O LEU A 13 -5.646 -1.132 3.061 1.00 0.00 O ATOM 201 CB LEU A 13 -3.325 -3.463 2.165 1.00 0.00 C ATOM 202 CG LEU A 13 -2.797 -3.328 3.599 1.00 0.00 C ATOM 203 CD1 LEU A 13 -1.326 -3.751 3.634 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.918 -1.872 4.070 1.00 0.00 C ATOM 0 H LEU A 13 -4.750 -4.326 0.353 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.315 -3.613 2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.123 -4.466 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.801 -2.766 1.511 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.384 -3.966 4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.945 -3.657 4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.237 -4.787 3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.747 -3.110 2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.541 -1.787 5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.335 -1.227 3.412 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.964 -1.567 4.044 1.00 0.00 H new ATOM 216 N ALA A 14 -4.622 -1.011 1.057 1.00 0.00 N ATOM 217 CA ALA A 14 -4.784 0.436 0.944 1.00 0.00 C ATOM 218 C ALA A 14 -6.237 0.840 1.162 1.00 0.00 C ATOM 219 O ALA A 14 -6.530 1.703 1.987 1.00 0.00 O ATOM 220 CB ALA A 14 -4.323 0.908 -0.436 1.00 0.00 C ATOM 0 H ALA A 14 -4.146 -1.447 0.267 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.173 0.907 1.714 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.447 1.988 -0.511 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.272 0.653 -0.576 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.920 0.419 -1.206 1.00 0.00 H new ATOM 226 N ALA A 15 -7.140 0.208 0.416 1.00 0.00 N ATOM 227 CA ALA A 15 -8.564 0.505 0.526 1.00 0.00 C ATOM 228 C ALA A 15 -9.093 0.182 1.924 1.00 0.00 C ATOM 229 O ALA A 15 -9.893 0.933 2.483 1.00 0.00 O ATOM 230 CB ALA A 15 -9.341 -0.309 -0.512 1.00 0.00 C ATOM 0 H ALA A 15 -6.911 -0.511 -0.270 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.702 1.571 0.345 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.405 -0.085 -0.428 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.994 -0.050 -1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.179 -1.372 -0.336 1.00 0.00 H new ATOM 236 N LYS A 16 -8.645 -0.941 2.475 1.00 0.00 N ATOM 237 CA LYS A 16 -9.075 -1.368 3.803 1.00 0.00 C ATOM 238 C LYS A 16 -8.615 -0.380 4.864 1.00 0.00 C ATOM 239 O LYS A 16 -9.431 0.243 5.542 1.00 0.00 O ATOM 240 CB LYS A 16 -8.522 -2.759 4.116 1.00 0.00 C ATOM 241 CG LYS A 16 -9.198 -3.308 5.376 1.00 0.00 C ATOM 242 CD LYS A 16 -9.086 -4.835 5.395 1.00 0.00 C ATOM 243 CE LYS A 16 -7.609 -5.241 5.378 1.00 0.00 C ATOM 244 NZ LYS A 16 -7.468 -6.631 5.898 1.00 0.00 N ATOM 0 H LYS A 16 -7.984 -1.573 2.023 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.164 -1.405 3.812 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.698 -3.429 3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.443 -2.708 4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.728 -2.888 6.265 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.246 -3.010 5.398 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.573 -5.235 6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.600 -5.258 4.532 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.216 -5.180 4.363 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.025 -4.552 5.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.465 -6.906 5.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.828 -6.675 6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.013 -7.283 5.298 1.00 0.00 H new ATOM 258 N ALA A 17 -7.299 -0.242 4.997 1.00 0.00 N ATOM 259 CA ALA A 17 -6.723 0.677 5.974 1.00 0.00 C ATOM 260 C ALA A 17 -7.256 2.088 5.750 1.00 0.00 C ATOM 261 O ALA A 17 -7.217 2.925 6.650 1.00 0.00 O ATOM 262 CB ALA A 17 -5.196 0.674 5.852 1.00 0.00 C ATOM 0 H ALA A 17 -6.613 -0.753 4.442 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.005 0.349 6.974 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.771 1.362 6.583 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.818 -0.332 6.037 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.911 0.990 4.849 1.00 0.00 H new ATOM 268 N LYS A 18 -7.764 2.342 4.546 1.00 0.00 N ATOM 269 CA LYS A 18 -8.306 3.660 4.227 1.00 0.00 C ATOM 270 C LYS A 18 -9.668 3.852 4.885 1.00 0.00 C ATOM 271 O LYS A 18 -9.816 4.665 5.800 1.00 0.00 O ATOM 272 CB LYS A 18 -8.440 3.825 2.709 1.00 0.00 C ATOM 273 CG LYS A 18 -7.187 4.507 2.158 1.00 0.00 C ATOM 274 CD LYS A 18 -7.196 4.428 0.629 1.00 0.00 C ATOM 275 CE LYS A 18 -5.956 5.125 0.064 1.00 0.00 C ATOM 276 NZ LYS A 18 -5.621 4.537 -1.265 1.00 0.00 N ATOM 0 H LYS A 18 -7.812 1.664 3.786 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.619 4.414 4.611 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.575 2.852 2.237 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.323 4.418 2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.155 5.548 2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.293 4.024 2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.215 3.386 0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.098 4.898 0.237 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.140 6.195 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.116 5.008 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.686 4.085 -1.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.336 3.827 -1.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.607 5.289 -1.984 1.00 0.00 H new ATOM 290 N ALA A 19 -10.660 3.101 4.411 1.00 0.00 N ATOM 291 CA ALA A 19 -12.011 3.197 4.958 1.00 0.00 C ATOM 292 C ALA A 19 -12.097 2.510 6.323 1.00 0.00 C ATOM 293 O ALA A 19 -13.138 2.555 6.981 1.00 0.00 O ATOM 294 CB ALA A 19 -13.007 2.552 3.991 1.00 0.00 C ATOM 0 H ALA A 19 -10.555 2.424 3.655 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.257 4.251 5.087 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.014 2.626 4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.969 3.068 3.032 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.749 1.503 3.849 1.00 0.00 H new ATOM 300 N GLY A 20 -10.997 1.884 6.743 1.00 0.00 N ATOM 301 CA GLY A 20 -10.957 1.200 8.032 1.00 0.00 C ATOM 302 C GLY A 20 -10.233 2.049 9.067 1.00 0.00 C ATOM 303 O GLY A 20 -10.863 2.665 9.926 1.00 0.00 O ATOM 0 H GLY A 20 -10.128 1.837 6.212 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.972 0.991 8.371 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -10.453 0.240 7.925 1.00 0.00 H new ATOM 307 N VAL A 21 -8.903 2.082 8.965 1.00 0.00 N ATOM 308 CA VAL A 21 -8.085 2.865 9.888 1.00 0.00 C ATOM 309 C VAL A 21 -6.596 2.661 9.596 1.00 0.00 C ATOM 310 O VAL A 21 -6.003 1.659 9.996 1.00 0.00 O ATOM 311 CB VAL A 21 -8.392 2.477 11.346 1.00 0.00 C ATOM 312 CG1 VAL A 21 -8.501 0.953 11.482 1.00 0.00 C ATOM 313 CG2 VAL A 21 -7.273 2.986 12.258 1.00 0.00 C ATOM 0 H VAL A 21 -8.373 1.577 8.255 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.329 3.918 9.746 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.341 2.929 11.636 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.718 0.695 12.518 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.303 0.587 10.841 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.559 0.493 11.183 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.491 2.711 13.290 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.326 2.539 11.956 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.204 4.071 12.179 1.00 0.00 H new ATOM 323 N ILE A 22 -5.994 3.623 8.898 1.00 0.00 N ATOM 324 CA ILE A 22 -4.571 3.541 8.564 1.00 0.00 C ATOM 325 C ILE A 22 -3.736 4.297 9.602 1.00 0.00 C ATOM 326 O ILE A 22 -4.103 5.393 10.027 1.00 0.00 O ATOM 327 CB ILE A 22 -4.323 4.123 7.163 1.00 0.00 C ATOM 328 CG1 ILE A 22 -2.924 3.712 6.673 1.00 0.00 C ATOM 329 CG2 ILE A 22 -4.425 5.651 7.204 1.00 0.00 C ATOM 330 CD1 ILE A 22 -2.896 3.709 5.142 1.00 0.00 C ATOM 0 H ILE A 22 -6.463 4.461 8.555 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.271 2.493 8.570 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.076 3.734 6.478 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.175 4.403 7.059 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.671 2.722 7.053 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.248 6.054 6.207 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.420 5.940 7.541 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.679 6.047 7.893 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.904 3.418 4.797 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.634 3.000 4.766 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.130 4.707 4.772 1.00 0.00 H new ATOM 342 N THR A 23 -2.617 3.697 10.008 1.00 0.00 N ATOM 343 CA THR A 23 -1.736 4.313 11.000 1.00 0.00 C ATOM 344 C THR A 23 -0.374 4.635 10.387 1.00 0.00 C ATOM 345 O THR A 23 -0.084 4.240 9.257 1.00 0.00 O ATOM 346 CB THR A 23 -1.557 3.372 12.195 1.00 0.00 C ATOM 347 OG1 THR A 23 -0.748 2.267 11.812 1.00 0.00 O ATOM 348 CG2 THR A 23 -2.926 2.867 12.664 1.00 0.00 C ATOM 0 H THR A 23 -2.300 2.789 9.667 1.00 0.00 H new ATOM 0 HA THR A 23 -2.194 5.243 11.337 1.00 0.00 H new ATOM 0 HB THR A 23 -1.074 3.911 13.010 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.279 1.644 11.274 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.795 2.198 13.514 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.544 3.714 12.961 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.414 2.329 11.851 1.00 0.00 H new ATOM 356 N GLU A 24 0.456 5.355 11.144 1.00 0.00 N ATOM 357 CA GLU A 24 1.792 5.731 10.674 1.00 0.00 C ATOM 358 C GLU A 24 2.547 4.509 10.152 1.00 0.00 C ATOM 359 O GLU A 24 3.170 4.559 9.092 1.00 0.00 O ATOM 360 CB GLU A 24 2.584 6.381 11.816 1.00 0.00 C ATOM 361 CG GLU A 24 3.925 6.904 11.284 1.00 0.00 C ATOM 362 CD GLU A 24 4.574 7.828 12.313 1.00 0.00 C ATOM 363 OE1 GLU A 24 4.819 7.375 13.419 1.00 0.00 O ATOM 364 OE2 GLU A 24 4.819 8.976 11.979 1.00 0.00 O ATOM 0 H GLU A 24 0.229 5.688 12.081 1.00 0.00 H new ATOM 0 HA GLU A 24 1.681 6.445 9.858 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.010 7.200 12.250 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.755 5.656 12.611 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.589 6.068 11.065 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.769 7.441 10.348 1.00 0.00 H new ATOM 371 N GLU A 25 2.478 3.414 10.905 1.00 0.00 N ATOM 372 CA GLU A 25 3.148 2.175 10.522 1.00 0.00 C ATOM 373 C GLU A 25 2.661 1.700 9.154 1.00 0.00 C ATOM 374 O GLU A 25 3.458 1.474 8.242 1.00 0.00 O ATOM 375 CB GLU A 25 2.862 1.095 11.572 1.00 0.00 C ATOM 376 CG GLU A 25 3.860 -0.059 11.426 1.00 0.00 C ATOM 377 CD GLU A 25 3.590 -0.834 10.136 1.00 0.00 C ATOM 378 OE1 GLU A 25 2.485 -1.332 9.984 1.00 0.00 O ATOM 379 OE2 GLU A 25 4.490 -0.915 9.317 1.00 0.00 O ATOM 0 H GLU A 25 1.964 3.360 11.785 1.00 0.00 H new ATOM 0 HA GLU A 25 4.221 2.360 10.464 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.932 1.522 12.572 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.844 0.723 11.454 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.878 0.330 11.418 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.781 -0.728 12.283 1.00 0.00 H new ATOM 386 N GLU A 26 1.346 1.550 9.027 1.00 0.00 N ATOM 387 CA GLU A 26 0.746 1.098 7.776 1.00 0.00 C ATOM 388 C GLU A 26 1.015 2.093 6.650 1.00 0.00 C ATOM 389 O GLU A 26 1.511 1.719 5.590 1.00 0.00 O ATOM 390 CB GLU A 26 -0.765 0.934 7.958 1.00 0.00 C ATOM 391 CG GLU A 26 -1.057 -0.349 8.739 1.00 0.00 C ATOM 392 CD GLU A 26 -2.515 -0.358 9.193 1.00 0.00 C ATOM 393 OE1 GLU A 26 -2.839 0.396 10.097 1.00 0.00 O ATOM 394 OE2 GLU A 26 -3.287 -1.116 8.628 1.00 0.00 O ATOM 0 H GLU A 26 0.676 1.735 9.774 1.00 0.00 H new ATOM 0 HA GLU A 26 1.194 0.141 7.509 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.172 1.794 8.489 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.256 0.898 6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.856 -1.219 8.115 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.397 -0.417 9.604 1.00 0.00 H new ATOM 401 N LYS A 27 0.678 3.358 6.891 1.00 0.00 N ATOM 402 CA LYS A 27 0.878 4.403 5.891 1.00 0.00 C ATOM 403 C LYS A 27 2.321 4.414 5.392 1.00 0.00 C ATOM 404 O LYS A 27 2.568 4.440 4.184 1.00 0.00 O ATOM 405 CB LYS A 27 0.534 5.773 6.488 1.00 0.00 C ATOM 406 CG LYS A 27 -0.191 6.629 5.442 1.00 0.00 C ATOM 407 CD LYS A 27 0.801 7.089 4.367 1.00 0.00 C ATOM 408 CE LYS A 27 0.110 8.070 3.416 1.00 0.00 C ATOM 409 NZ LYS A 27 1.139 8.796 2.620 1.00 0.00 N ATOM 0 H LYS A 27 0.267 3.683 7.766 1.00 0.00 H new ATOM 0 HA LYS A 27 0.219 4.194 5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.096 5.648 7.369 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.444 6.276 6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.997 6.055 4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.649 7.494 5.921 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.663 7.565 4.834 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.174 6.229 3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.568 7.533 2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.494 8.779 3.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.671 9.463 1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.768 9.320 3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.697 8.113 2.069 1.00 0.00 H new ATOM 423 N ALA A 28 3.268 4.395 6.327 1.00 0.00 N ATOM 424 CA ALA A 28 4.686 4.408 5.973 1.00 0.00 C ATOM 425 C ALA A 28 5.032 3.211 5.091 1.00 0.00 C ATOM 426 O ALA A 28 5.803 3.333 4.139 1.00 0.00 O ATOM 427 CB ALA A 28 5.540 4.375 7.242 1.00 0.00 C ATOM 0 H ALA A 28 3.082 4.371 7.330 1.00 0.00 H new ATOM 0 HA ALA A 28 4.894 5.323 5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.596 4.385 6.971 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.315 5.248 7.855 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.319 3.469 7.806 1.00 0.00 H new ATOM 433 N GLU A 29 4.456 2.057 5.414 1.00 0.00 N ATOM 434 CA GLU A 29 4.705 0.843 4.644 1.00 0.00 C ATOM 435 C GLU A 29 4.292 1.039 3.186 1.00 0.00 C ATOM 436 O GLU A 29 5.130 0.986 2.282 1.00 0.00 O ATOM 437 CB GLU A 29 3.926 -0.331 5.248 1.00 0.00 C ATOM 438 CG GLU A 29 4.192 -1.606 4.441 1.00 0.00 C ATOM 439 CD GLU A 29 3.105 -1.795 3.383 1.00 0.00 C ATOM 440 OE1 GLU A 29 2.006 -2.178 3.752 1.00 0.00 O ATOM 441 OE2 GLU A 29 3.387 -1.551 2.223 1.00 0.00 O ATOM 0 H GLU A 29 3.817 1.937 6.200 1.00 0.00 H new ATOM 0 HA GLU A 29 5.772 0.624 4.680 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.223 -0.479 6.286 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.859 -0.108 5.250 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.169 -1.545 3.962 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.216 -2.469 5.107 1.00 0.00 H new ATOM 448 N GLN A 30 2.995 1.259 2.970 1.00 0.00 N ATOM 449 CA GLN A 30 2.463 1.458 1.621 1.00 0.00 C ATOM 450 C GLN A 30 3.279 2.497 0.857 1.00 0.00 C ATOM 451 O GLN A 30 3.338 2.470 -0.371 1.00 0.00 O ATOM 452 CB GLN A 30 0.997 1.906 1.690 1.00 0.00 C ATOM 453 CG GLN A 30 0.264 1.115 2.779 1.00 0.00 C ATOM 454 CD GLN A 30 -1.211 0.948 2.416 1.00 0.00 C ATOM 455 OE1 GLN A 30 -2.087 1.229 3.235 1.00 0.00 O ATOM 456 NE2 GLN A 30 -1.538 0.507 1.234 1.00 0.00 N ATOM 0 H GLN A 30 2.294 1.304 3.710 1.00 0.00 H new ATOM 0 HA GLN A 30 2.528 0.507 1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.943 2.973 1.904 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.513 1.749 0.726 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.728 0.136 2.901 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.353 1.631 3.735 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.811 0.275 0.557 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.521 0.394 0.986 1.00 0.00 H new ATOM 465 N GLN A 31 3.902 3.413 1.594 1.00 0.00 N ATOM 466 CA GLN A 31 4.708 4.466 0.982 1.00 0.00 C ATOM 467 C GLN A 31 5.787 3.878 0.075 1.00 0.00 C ATOM 468 O GLN A 31 5.886 4.243 -1.096 1.00 0.00 O ATOM 469 CB GLN A 31 5.368 5.309 2.074 1.00 0.00 C ATOM 470 CG GLN A 31 5.713 6.696 1.521 1.00 0.00 C ATOM 471 CD GLN A 31 6.500 7.497 2.558 1.00 0.00 C ATOM 472 OE1 GLN A 31 6.906 8.628 2.288 1.00 0.00 O ATOM 473 NE2 GLN A 31 6.742 6.976 3.732 1.00 0.00 N ATOM 0 H GLN A 31 3.865 3.448 2.613 1.00 0.00 H new ATOM 0 HA GLN A 31 4.050 5.089 0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.697 5.404 2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.271 4.815 2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.299 6.596 0.607 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.799 7.228 1.257 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.405 6.039 3.954 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.268 7.506 4.427 1.00 0.00 H new ATOM 482 N LYS A 32 6.600 2.978 0.623 1.00 0.00 N ATOM 483 CA LYS A 32 7.676 2.360 -0.147 1.00 0.00 C ATOM 484 C LYS A 32 7.132 1.607 -1.361 1.00 0.00 C ATOM 485 O LYS A 32 7.473 1.929 -2.500 1.00 0.00 O ATOM 486 CB LYS A 32 8.469 1.395 0.737 1.00 0.00 C ATOM 487 CG LYS A 32 9.753 0.977 0.015 1.00 0.00 C ATOM 488 CD LYS A 32 10.564 0.034 0.909 1.00 0.00 C ATOM 489 CE LYS A 32 12.000 -0.058 0.387 1.00 0.00 C ATOM 490 NZ LYS A 32 12.604 1.303 0.331 1.00 0.00 N ATOM 0 H LYS A 32 6.535 2.662 1.591 1.00 0.00 H new ATOM 0 HA LYS A 32 8.330 3.157 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.712 1.872 1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.866 0.516 0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.509 0.482 -0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.345 1.858 -0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.562 0.399 1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.106 -0.955 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.592 -0.702 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.008 -0.511 -0.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.594 1.257 0.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.568 1.659 -0.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.072 1.945 0.953 1.00 0.00 H new ATOM 504 N LEU A 33 6.297 0.600 -1.113 1.00 0.00 N ATOM 505 CA LEU A 33 5.730 -0.193 -2.201 1.00 0.00 C ATOM 506 C LEU A 33 5.051 0.701 -3.236 1.00 0.00 C ATOM 507 O LEU A 33 5.487 0.766 -4.383 1.00 0.00 O ATOM 508 CB LEU A 33 4.720 -1.207 -1.652 1.00 0.00 C ATOM 509 CG LEU A 33 5.381 -2.065 -0.562 1.00 0.00 C ATOM 510 CD1 LEU A 33 4.458 -3.234 -0.196 1.00 0.00 C ATOM 511 CD2 LEU A 33 6.717 -2.619 -1.074 1.00 0.00 C ATOM 0 H LEU A 33 6.001 0.316 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 33 6.547 -0.726 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.855 -0.686 -1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.356 -1.844 -2.458 1.00 0.00 H new ATOM 0 HG LEU A 33 5.557 -1.447 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.929 -3.841 0.577 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.509 -2.846 0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 33 4.279 -3.847 -1.080 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.181 -3.226 -0.297 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.542 -3.232 -1.958 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.379 -1.792 -1.332 1.00 0.00 H new ATOM 523 N ARG A 34 3.986 1.387 -2.826 1.00 0.00 N ATOM 524 CA ARG A 34 3.253 2.276 -3.730 1.00 0.00 C ATOM 525 C ARG A 34 4.208 3.186 -4.505 1.00 0.00 C ATOM 526 O ARG A 34 4.033 3.401 -5.705 1.00 0.00 O ATOM 527 CB ARG A 34 2.266 3.127 -2.928 1.00 0.00 C ATOM 528 CG ARG A 34 1.427 3.988 -3.879 1.00 0.00 C ATOM 529 CD ARG A 34 0.303 4.675 -3.098 1.00 0.00 C ATOM 530 NE ARG A 34 0.810 5.210 -1.834 1.00 0.00 N ATOM 531 CZ ARG A 34 1.394 6.405 -1.770 1.00 0.00 C ATOM 532 NH1 ARG A 34 1.513 7.139 -2.843 1.00 0.00 N ATOM 533 NH2 ARG A 34 1.850 6.846 -0.629 1.00 0.00 N ATOM 0 H ARG A 34 3.611 1.346 -1.878 1.00 0.00 H new ATOM 0 HA ARG A 34 2.710 1.661 -4.448 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.615 2.484 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.807 3.764 -2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.058 4.735 -4.360 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.006 3.368 -4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.123 5.481 -3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.500 3.964 -2.903 1.00 0.00 H new ATOM 0 HE ARG A 34 0.714 4.655 -0.983 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.158 6.798 -3.736 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.961 8.054 -2.788 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.759 6.275 0.212 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.298 7.761 -0.578 1.00 0.00 H new ATOM 547 N GLN A 35 5.215 3.718 -3.814 1.00 0.00 N ATOM 548 CA GLN A 35 6.186 4.601 -4.454 1.00 0.00 C ATOM 549 C GLN A 35 6.929 3.861 -5.561 1.00 0.00 C ATOM 550 O GLN A 35 6.881 4.259 -6.724 1.00 0.00 O ATOM 551 CB GLN A 35 7.188 5.124 -3.417 1.00 0.00 C ATOM 552 CG GLN A 35 8.386 5.768 -4.126 1.00 0.00 C ATOM 553 CD GLN A 35 9.116 6.712 -3.173 1.00 0.00 C ATOM 554 OE1 GLN A 35 9.670 7.724 -3.606 1.00 0.00 O ATOM 555 NE2 GLN A 35 9.152 6.441 -1.897 1.00 0.00 N ATOM 0 H GLN A 35 5.378 3.555 -2.821 1.00 0.00 H new ATOM 0 HA GLN A 35 5.651 5.444 -4.891 1.00 0.00 H new ATOM 0 HB2 GLN A 35 6.704 5.853 -2.767 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.527 4.306 -2.782 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.069 4.995 -4.478 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.046 6.317 -5.004 1.00 0.00 H new ATOM 0 HE21 GLN A 35 8.693 5.603 -1.540 1.00 0.00 H new ATOM 0 HE22 GLN A 35 9.639 7.067 -1.256 1.00 0.00 H new ATOM 564 N GLU A 36 7.611 2.782 -5.188 1.00 0.00 N ATOM 565 CA GLU A 36 8.363 1.988 -6.154 1.00 0.00 C ATOM 566 C GLU A 36 7.427 1.394 -7.200 1.00 0.00 C ATOM 567 O GLU A 36 7.777 1.306 -8.375 1.00 0.00 O ATOM 568 CB GLU A 36 9.107 0.858 -5.437 1.00 0.00 C ATOM 569 CG GLU A 36 10.073 1.448 -4.400 1.00 0.00 C ATOM 570 CD GLU A 36 11.363 1.914 -5.074 1.00 0.00 C ATOM 571 OE1 GLU A 36 11.908 1.159 -5.865 1.00 0.00 O ATOM 572 OE2 GLU A 36 11.792 3.019 -4.784 1.00 0.00 O ATOM 0 H GLU A 36 7.658 2.439 -4.229 1.00 0.00 H new ATOM 0 HA GLU A 36 9.082 2.640 -6.650 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.394 0.194 -4.947 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.658 0.257 -6.160 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.600 2.286 -3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.302 0.700 -3.641 1.00 0.00 H new ATOM 579 N TYR A 37 6.240 0.985 -6.760 1.00 0.00 N ATOM 580 CA TYR A 37 5.256 0.396 -7.666 1.00 0.00 C ATOM 581 C TYR A 37 4.934 1.350 -8.812 1.00 0.00 C ATOM 582 O TYR A 37 5.234 1.061 -9.962 1.00 0.00 O ATOM 583 CB TYR A 37 3.973 0.038 -6.905 1.00 0.00 C ATOM 584 CG TYR A 37 3.193 -0.989 -7.696 1.00 0.00 C ATOM 585 CD1 TYR A 37 3.712 -2.278 -7.873 1.00 0.00 C ATOM 586 CD2 TYR A 37 1.958 -0.650 -8.261 1.00 0.00 C ATOM 587 CE1 TYR A 37 2.997 -3.229 -8.614 1.00 0.00 C ATOM 588 CE2 TYR A 37 1.241 -1.600 -9.000 1.00 0.00 C ATOM 589 CZ TYR A 37 1.759 -2.889 -9.176 1.00 0.00 C ATOM 590 OH TYR A 37 1.051 -3.823 -9.909 1.00 0.00 O ATOM 0 H TYR A 37 5.937 1.049 -5.788 1.00 0.00 H new ATOM 0 HA TYR A 37 5.685 -0.515 -8.084 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.219 -0.356 -5.919 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.367 0.931 -6.750 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.665 -2.540 -7.438 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.558 0.344 -8.127 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.399 -4.222 -8.752 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.288 -1.338 -9.434 1.00 0.00 H new ATOM 0 HH TYR A 37 0.214 -3.424 -10.226 1.00 0.00 H new ATOM 600 N LEU A 38 4.322 2.485 -8.493 1.00 0.00 N ATOM 601 CA LEU A 38 3.968 3.472 -9.515 1.00 0.00 C ATOM 602 C LEU A 38 5.216 3.960 -10.249 1.00 0.00 C ATOM 603 O LEU A 38 5.217 4.099 -11.472 1.00 0.00 O ATOM 604 CB LEU A 38 3.253 4.663 -8.863 1.00 0.00 C ATOM 605 CG LEU A 38 1.730 4.482 -8.954 1.00 0.00 C ATOM 606 CD1 LEU A 38 1.272 4.616 -10.410 1.00 0.00 C ATOM 607 CD2 LEU A 38 1.339 3.099 -8.420 1.00 0.00 C ATOM 0 H LEU A 38 4.061 2.747 -7.542 1.00 0.00 H new ATOM 0 HA LEU A 38 3.302 2.999 -10.237 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.554 4.750 -7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.547 5.588 -9.358 1.00 0.00 H new ATOM 0 HG LEU A 38 1.246 5.253 -8.354 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.191 4.486 -10.465 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.538 5.604 -10.786 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.760 3.853 -11.017 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.258 2.976 -8.487 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.830 2.328 -9.014 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.651 3.009 -7.379 1.00 0.00 H new ATOM 619 N LYS A 39 6.274 4.223 -9.488 1.00 0.00 N ATOM 620 CA LYS A 39 7.531 4.704 -10.061 1.00 0.00 C ATOM 621 C LYS A 39 8.182 3.643 -10.949 1.00 0.00 C ATOM 622 O LYS A 39 8.945 3.973 -11.859 1.00 0.00 O ATOM 623 CB LYS A 39 8.489 5.096 -8.932 1.00 0.00 C ATOM 624 CG LYS A 39 9.763 5.713 -9.513 1.00 0.00 C ATOM 625 CD LYS A 39 10.721 6.051 -8.368 1.00 0.00 C ATOM 626 CE LYS A 39 11.913 6.844 -8.908 1.00 0.00 C ATOM 627 NZ LYS A 39 12.847 5.922 -9.615 1.00 0.00 N ATOM 0 H LYS A 39 6.288 4.112 -8.474 1.00 0.00 H new ATOM 0 HA LYS A 39 7.314 5.573 -10.682 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.004 5.807 -8.263 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.740 4.218 -8.336 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.236 5.017 -10.206 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.521 6.612 -10.079 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.201 6.632 -7.606 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.068 5.135 -7.889 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.567 7.621 -9.590 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.430 7.345 -8.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.657 6.462 -9.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.186 5.196 -8.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.350 5.464 -10.405 1.00 0.00 H new ATOM 641 N GLY A 40 7.885 2.373 -10.683 1.00 0.00 N ATOM 642 CA GLY A 40 8.459 1.279 -11.468 1.00 0.00 C ATOM 643 C GLY A 40 7.470 0.761 -12.507 1.00 0.00 C ATOM 644 O GLY A 40 7.837 0.526 -13.657 1.00 0.00 O ATOM 0 H GLY A 40 7.256 2.076 -9.937 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.365 1.623 -11.966 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.750 0.466 -10.803 1.00 0.00 H new ATOM 648 N PHE A 41 6.218 0.591 -12.092 1.00 0.00 N ATOM 649 CA PHE A 41 5.170 0.109 -12.986 1.00 0.00 C ATOM 650 C PHE A 41 4.902 1.139 -14.085 1.00 0.00 C ATOM 651 O PHE A 41 3.893 1.849 -14.055 1.00 0.00 O ATOM 652 CB PHE A 41 3.887 -0.153 -12.184 1.00 0.00 C ATOM 653 CG PHE A 41 2.969 -1.071 -12.959 1.00 0.00 C ATOM 654 CD1 PHE A 41 3.329 -2.407 -13.174 1.00 0.00 C ATOM 655 CD2 PHE A 41 1.754 -0.584 -13.457 1.00 0.00 C ATOM 656 CE1 PHE A 41 2.475 -3.257 -13.887 1.00 0.00 C ATOM 657 CE2 PHE A 41 0.901 -1.434 -14.170 1.00 0.00 C ATOM 658 CZ PHE A 41 1.261 -2.770 -14.384 1.00 0.00 C ATOM 0 H PHE A 41 5.904 0.780 -11.140 1.00 0.00 H new ATOM 0 HA PHE A 41 5.497 -0.821 -13.451 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.135 -0.601 -11.222 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.380 0.789 -11.975 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.266 -2.782 -12.790 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.476 0.446 -13.291 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.753 -4.287 -14.053 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.036 -1.059 -14.555 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.601 -3.425 -14.933 1.00 0.00 H new ATOM 668 N ARG A 42 5.819 1.221 -15.046 1.00 0.00 N ATOM 669 CA ARG A 42 5.689 2.171 -16.145 1.00 0.00 C ATOM 670 C ARG A 42 4.519 1.788 -17.048 1.00 0.00 C ATOM 671 O ARG A 42 4.710 1.251 -18.140 1.00 0.00 O ATOM 672 CB ARG A 42 6.989 2.207 -16.955 1.00 0.00 C ATOM 673 CG ARG A 42 8.124 2.738 -16.076 1.00 0.00 C ATOM 674 CD ARG A 42 9.306 3.152 -16.956 1.00 0.00 C ATOM 675 NE ARG A 42 9.225 4.576 -17.272 1.00 0.00 N ATOM 676 CZ ARG A 42 9.779 5.077 -18.374 1.00 0.00 C ATOM 677 NH1 ARG A 42 10.412 4.297 -19.208 1.00 0.00 N ATOM 678 NH2 ARG A 42 9.694 6.356 -18.620 1.00 0.00 N ATOM 0 H ARG A 42 6.658 0.642 -15.085 1.00 0.00 H new ATOM 0 HA ARG A 42 5.496 3.161 -15.732 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.232 1.208 -17.317 1.00 0.00 H new ATOM 0 HB3 ARG A 42 6.866 2.843 -17.832 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.777 3.590 -15.492 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.437 1.972 -15.367 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.243 2.939 -16.442 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.306 2.567 -17.876 1.00 0.00 H new ATOM 0 HE ARG A 42 8.733 5.201 -16.634 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.484 3.298 -19.017 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.834 4.687 -20.051 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.204 6.969 -17.969 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.118 6.742 -19.464 1.00 0.00 H new TER 692 ARG A 42