USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 515 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 45 ASN : amide:sc= -1.58! C(o=-0.59!,f=-17!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ -161:sc= 0.983 (180deg=-0.479) USER MOD Single : A 17 THR OG1 : rot 170:sc= -0.0318 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 22 MET CE :methyl -147:sc= -0.0252 (180deg=-0.127) USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= -0.161 (180deg=-0.759) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -1.21 USER MOD Single : A 41 GLN : amide:sc= -2.59! C(o=-2.6!,f=-2.3!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 164:sc= -2.95! (180deg=-3.45!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -115:sc= -0.804 (180deg=-2.35!) USER MOD Single : A 70 SER OG : rot 180:sc= -0.546 USER MOD Single : A 71 SER OG : rot -163:sc= -1.04 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 -0.222 3.826 -11.995 1.00 0.00 N ATOM 39 CA LEU A 16 1.192 4.161 -11.978 1.00 0.00 C ATOM 40 C LEU A 16 1.995 3.176 -12.820 1.00 0.00 C ATOM 41 O LEU A 16 1.451 2.212 -13.360 1.00 0.00 O ATOM 42 CB LEU A 16 1.717 4.151 -10.542 1.00 0.00 C ATOM 43 CG LEU A 16 1.451 5.501 -9.866 1.00 0.00 C ATOM 44 CD1 LEU A 16 1.963 5.455 -8.434 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.195 6.623 -10.591 1.00 0.00 C ATOM 0 HA LEU A 16 1.308 5.159 -12.402 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.235 3.353 -9.977 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.787 3.941 -10.541 1.00 0.00 H new ATOM 0 HG LEU A 16 0.378 5.692 -9.894 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.776 6.413 -7.950 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.447 4.665 -7.888 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.034 5.253 -8.437 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.993 7.573 -10.096 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.266 6.423 -10.569 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.857 6.674 -11.626 1.00 0.00 H new ATOM 57 N THR A 17 3.295 3.434 -12.928 1.00 0.00 N ATOM 58 CA THR A 17 4.174 2.574 -13.707 1.00 0.00 C ATOM 59 C THR A 17 4.351 1.225 -13.022 1.00 0.00 C ATOM 60 O THR A 17 3.535 0.827 -12.191 1.00 0.00 O ATOM 61 CB THR A 17 5.537 3.249 -13.891 1.00 0.00 C ATOM 62 OG1 THR A 17 6.127 3.486 -12.620 1.00 0.00 O ATOM 63 CG2 THR A 17 5.353 4.578 -14.626 1.00 0.00 C ATOM 0 H THR A 17 3.760 4.228 -12.488 1.00 0.00 H new ATOM 0 HA THR A 17 3.720 2.409 -14.684 1.00 0.00 H new ATOM 0 HB THR A 17 6.188 2.598 -14.475 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.058 3.766 -12.739 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.323 5.059 -14.757 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.904 4.395 -15.602 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.701 5.229 -14.043 1.00 0.00 H new ATOM 71 N GLN A 18 5.420 0.524 -13.379 1.00 0.00 N ATOM 72 CA GLN A 18 5.690 -0.781 -12.795 1.00 0.00 C ATOM 73 C GLN A 18 5.787 -0.673 -11.280 1.00 0.00 C ATOM 74 O GLN A 18 5.456 -1.615 -10.559 1.00 0.00 O ATOM 75 CB GLN A 18 7.001 -1.342 -13.351 1.00 0.00 C ATOM 76 CG GLN A 18 8.152 -0.395 -13.002 1.00 0.00 C ATOM 77 CD GLN A 18 9.472 -0.970 -13.504 1.00 0.00 C ATOM 78 OE1 GLN A 18 9.486 -2.005 -14.169 1.00 0.00 O ATOM 79 NE2 GLN A 18 10.589 -0.355 -13.225 1.00 0.00 N ATOM 0 H GLN A 18 6.108 0.835 -14.065 1.00 0.00 H new ATOM 0 HA GLN A 18 4.870 -1.452 -13.052 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.191 -2.331 -12.934 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.929 -1.460 -14.432 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.978 0.583 -13.451 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.197 -0.247 -11.923 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.575 0.503 -12.674 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.476 -0.732 -13.558 1.00 0.00 H new ATOM 88 N GLY A 19 6.248 0.478 -10.800 1.00 0.00 N ATOM 89 CA GLY A 19 6.384 0.686 -9.368 1.00 0.00 C ATOM 90 C GLY A 19 6.786 2.121 -9.054 1.00 0.00 C ATOM 91 O GLY A 19 7.748 2.357 -8.336 1.00 0.00 O ATOM 0 H GLY A 19 6.530 1.271 -11.376 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.441 0.454 -8.873 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.131 0.001 -8.968 1.00 0.00 H new ATOM 95 N GLU A 20 6.042 3.074 -9.599 1.00 0.00 N ATOM 96 CA GLU A 20 6.328 4.481 -9.372 1.00 0.00 C ATOM 97 C GLU A 20 6.194 4.834 -7.894 1.00 0.00 C ATOM 98 O GLU A 20 6.776 5.812 -7.425 1.00 0.00 O ATOM 99 CB GLU A 20 5.371 5.334 -10.203 1.00 0.00 C ATOM 100 CG GLU A 20 6.176 6.282 -11.084 1.00 0.00 C ATOM 101 CD GLU A 20 5.239 7.110 -11.954 1.00 0.00 C ATOM 102 OE1 GLU A 20 5.151 8.305 -11.725 1.00 0.00 O ATOM 103 OE2 GLU A 20 4.624 6.538 -12.839 1.00 0.00 O ATOM 0 H GLU A 20 5.237 2.897 -10.200 1.00 0.00 H new ATOM 0 HA GLU A 20 7.356 4.682 -9.675 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.738 4.695 -10.820 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.709 5.901 -9.548 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.784 6.940 -10.463 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.861 5.713 -11.713 1.00 0.00 H new ATOM 110 N LEU A 21 5.427 4.034 -7.164 1.00 0.00 N ATOM 111 CA LEU A 21 5.234 4.277 -5.741 1.00 0.00 C ATOM 112 C LEU A 21 5.964 3.226 -4.903 1.00 0.00 C ATOM 113 O LEU A 21 6.267 3.456 -3.729 1.00 0.00 O ATOM 114 CB LEU A 21 3.737 4.274 -5.404 1.00 0.00 C ATOM 115 CG LEU A 21 3.164 2.855 -5.550 1.00 0.00 C ATOM 116 CD1 LEU A 21 2.878 2.245 -4.175 1.00 0.00 C ATOM 117 CD2 LEU A 21 1.854 2.913 -6.325 1.00 0.00 C ATOM 0 H LEU A 21 4.933 3.220 -7.529 1.00 0.00 H new ATOM 0 HA LEU A 21 5.652 5.255 -5.502 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.585 4.633 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.206 4.958 -6.066 1.00 0.00 H new ATOM 0 HG LEU A 21 3.897 2.243 -6.076 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.473 1.241 -4.300 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.803 2.195 -3.600 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.155 2.865 -3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.448 1.907 -6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.141 3.539 -5.788 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.035 3.335 -7.314 1.00 0.00 H new ATOM 129 N MET A 22 6.240 2.073 -5.517 1.00 0.00 N ATOM 130 CA MET A 22 6.922 0.979 -4.829 1.00 0.00 C ATOM 131 C MET A 22 8.345 1.343 -4.458 1.00 0.00 C ATOM 132 O MET A 22 8.709 1.342 -3.282 1.00 0.00 O ATOM 133 CB MET A 22 6.924 -0.268 -5.731 1.00 0.00 C ATOM 134 CG MET A 22 8.207 -1.074 -5.524 1.00 0.00 C ATOM 135 SD MET A 22 7.952 -2.782 -6.072 1.00 0.00 S ATOM 136 CE MET A 22 8.675 -2.609 -7.720 1.00 0.00 C ATOM 0 H MET A 22 6.001 1.875 -6.489 1.00 0.00 H new ATOM 0 HA MET A 22 6.382 0.775 -3.904 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.057 -0.889 -5.506 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.839 0.031 -6.776 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.026 -0.621 -6.083 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.492 -1.058 -4.472 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.152 -3.263 -8.417 1.00 0.00 H new ATOM 0 HE2 MET A 22 8.580 -1.575 -8.052 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.729 -2.884 -7.686 1.00 0.00 H new ATOM 146 N LYS A 23 9.150 1.631 -5.458 1.00 0.00 N ATOM 147 CA LYS A 23 10.536 1.967 -5.213 1.00 0.00 C ATOM 148 C LYS A 23 10.644 3.394 -4.695 1.00 0.00 C ATOM 149 O LYS A 23 11.700 4.020 -4.783 1.00 0.00 O ATOM 150 CB LYS A 23 11.338 1.801 -6.507 1.00 0.00 C ATOM 151 CG LYS A 23 10.673 2.603 -7.629 1.00 0.00 C ATOM 152 CD LYS A 23 10.620 1.774 -8.914 1.00 0.00 C ATOM 153 CE LYS A 23 10.453 2.707 -10.116 1.00 0.00 C ATOM 154 NZ LYS A 23 11.692 3.517 -10.298 1.00 0.00 N ATOM 0 H LYS A 23 8.872 1.639 -6.439 1.00 0.00 H new ATOM 0 HA LYS A 23 10.944 1.297 -4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.362 2.144 -6.359 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.391 0.747 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.665 2.890 -7.332 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.228 3.524 -7.805 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.533 1.188 -9.019 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.791 1.068 -8.870 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.252 2.125 -11.015 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.597 3.364 -9.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.804 3.758 -11.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.621 4.391 -9.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.516 2.968 -9.980 1.00 0.00 H new ATOM 168 N LEU A 24 9.538 3.906 -4.156 1.00 0.00 N ATOM 169 CA LEU A 24 9.519 5.262 -3.628 1.00 0.00 C ATOM 170 C LEU A 24 9.203 5.258 -2.145 1.00 0.00 C ATOM 171 O LEU A 24 9.774 6.032 -1.379 1.00 0.00 O ATOM 172 CB LEU A 24 8.460 6.100 -4.345 1.00 0.00 C ATOM 173 CG LEU A 24 8.964 6.556 -5.722 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.237 7.387 -5.566 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.270 5.335 -6.581 1.00 0.00 C ATOM 0 H LEU A 24 8.653 3.405 -4.076 1.00 0.00 H new ATOM 0 HA LEU A 24 10.507 5.692 -3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.547 5.517 -4.462 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.207 6.970 -3.739 1.00 0.00 H new ATOM 0 HG LEU A 24 8.193 7.162 -6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.586 7.705 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.026 8.264 -4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.008 6.785 -5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.628 5.658 -7.559 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.037 4.731 -6.095 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.365 4.741 -6.704 1.00 0.00 H new ATOM 187 N ILE A 25 8.278 4.396 -1.742 1.00 0.00 N ATOM 188 CA ILE A 25 7.895 4.338 -0.342 1.00 0.00 C ATOM 189 C ILE A 25 9.103 4.044 0.550 1.00 0.00 C ATOM 190 O ILE A 25 9.312 4.709 1.569 1.00 0.00 O ATOM 191 CB ILE A 25 6.826 3.253 -0.136 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.162 2.016 -0.977 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.460 3.787 -0.569 1.00 0.00 C ATOM 194 CD1 ILE A 25 6.405 0.801 -0.437 1.00 0.00 C ATOM 0 H ILE A 25 7.789 3.741 -2.352 1.00 0.00 H new ATOM 0 HA ILE A 25 7.490 5.310 -0.062 1.00 0.00 H new ATOM 0 HB ILE A 25 6.803 2.982 0.919 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.894 2.190 -2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.235 1.828 -0.951 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.704 3.015 -0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.206 4.663 0.028 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.495 4.064 -1.623 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.647 -0.075 -1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.695 0.622 0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.333 0.989 -0.486 1.00 0.00 H new ATOM 206 N LYS A 26 9.902 3.057 0.161 1.00 0.00 N ATOM 207 CA LYS A 26 11.077 2.689 0.944 1.00 0.00 C ATOM 208 C LYS A 26 12.270 3.579 0.624 1.00 0.00 C ATOM 209 O LYS A 26 13.165 3.751 1.446 1.00 0.00 O ATOM 210 CB LYS A 26 11.440 1.229 0.667 1.00 0.00 C ATOM 211 CG LYS A 26 11.227 0.922 -0.818 1.00 0.00 C ATOM 212 CD LYS A 26 12.366 0.042 -1.336 1.00 0.00 C ATOM 213 CE LYS A 26 13.569 0.918 -1.697 1.00 0.00 C ATOM 214 NZ LYS A 26 14.665 0.062 -2.233 1.00 0.00 N ATOM 0 H LYS A 26 9.761 2.502 -0.683 1.00 0.00 H new ATOM 0 HA LYS A 26 10.832 2.823 1.998 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.478 1.043 0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.825 0.568 1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.272 0.417 -0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.185 1.850 -1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.649 -0.687 -0.577 1.00 0.00 H new ATOM 0 HD3 LYS A 26 12.037 -0.519 -2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.280 1.663 -2.438 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.914 1.461 -0.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.482 0.657 -2.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.947 -0.633 -1.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.332 -0.436 -3.083 1.00 0.00 H new ATOM 228 N GLU A 27 12.273 4.134 -0.571 1.00 0.00 N ATOM 229 CA GLU A 27 13.358 5.000 -1.009 1.00 0.00 C ATOM 230 C GLU A 27 13.321 6.317 -0.255 1.00 0.00 C ATOM 231 O GLU A 27 14.359 6.860 0.104 1.00 0.00 O ATOM 232 CB GLU A 27 13.244 5.271 -2.505 1.00 0.00 C ATOM 233 CG GLU A 27 14.501 5.991 -2.993 1.00 0.00 C ATOM 234 CD GLU A 27 14.413 6.235 -4.496 1.00 0.00 C ATOM 235 OE1 GLU A 27 15.195 7.027 -4.994 1.00 0.00 O ATOM 236 OE2 GLU A 27 13.563 5.627 -5.127 1.00 0.00 O ATOM 0 H GLU A 27 11.534 4.002 -1.262 1.00 0.00 H new ATOM 0 HA GLU A 27 14.303 4.496 -0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.117 4.333 -3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.362 5.879 -2.709 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.613 6.940 -2.468 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.384 5.394 -2.764 1.00 0.00 H new ATOM 243 N ILE A 28 12.113 6.828 -0.027 1.00 0.00 N ATOM 244 CA ILE A 28 11.955 8.090 0.682 1.00 0.00 C ATOM 245 C ILE A 28 11.888 7.847 2.183 1.00 0.00 C ATOM 246 O ILE A 28 12.448 8.610 2.967 1.00 0.00 O ATOM 247 CB ILE A 28 10.693 8.819 0.211 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.461 7.947 0.464 1.00 0.00 C ATOM 249 CG2 ILE A 28 10.801 9.113 -1.286 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.648 8.539 1.615 1.00 0.00 C ATOM 0 H ILE A 28 11.239 6.391 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 28 12.820 8.717 0.464 1.00 0.00 H new ATOM 0 HB ILE A 28 10.595 9.753 0.765 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.850 7.892 -0.437 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.766 6.929 0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.903 9.632 -1.621 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.673 9.740 -1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.905 8.177 -1.834 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.770 7.919 1.797 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.262 8.571 2.515 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.332 9.549 1.355 1.00 0.00 H new ATOM 262 N VAL A 29 11.212 6.774 2.581 1.00 0.00 N ATOM 263 CA VAL A 29 11.098 6.451 3.990 1.00 0.00 C ATOM 264 C VAL A 29 12.469 6.150 4.582 1.00 0.00 C ATOM 265 O VAL A 29 12.775 6.567 5.698 1.00 0.00 O ATOM 266 CB VAL A 29 10.189 5.241 4.176 1.00 0.00 C ATOM 267 CG1 VAL A 29 10.288 4.761 5.621 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.745 5.634 3.866 1.00 0.00 C ATOM 0 H VAL A 29 10.741 6.123 1.952 1.00 0.00 H new ATOM 0 HA VAL A 29 10.670 7.311 4.506 1.00 0.00 H new ATOM 0 HB VAL A 29 10.497 4.442 3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.641 3.896 5.762 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.318 4.483 5.842 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.976 5.561 6.292 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.096 4.769 3.999 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.432 6.430 4.541 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.676 5.984 2.836 1.00 0.00 H new ATOM 278 N GLU A 30 13.290 5.412 3.840 1.00 0.00 N ATOM 279 CA GLU A 30 14.616 5.059 4.336 1.00 0.00 C ATOM 280 C GLU A 30 15.569 6.238 4.214 1.00 0.00 C ATOM 281 O GLU A 30 16.754 6.120 4.528 1.00 0.00 O ATOM 282 CB GLU A 30 15.172 3.864 3.561 1.00 0.00 C ATOM 283 CG GLU A 30 14.334 2.627 3.885 1.00 0.00 C ATOM 284 CD GLU A 30 14.795 1.444 3.043 1.00 0.00 C ATOM 285 OE1 GLU A 30 15.694 1.628 2.240 1.00 0.00 O ATOM 286 OE2 GLU A 30 14.244 0.369 3.216 1.00 0.00 O ATOM 0 H GLU A 30 13.067 5.053 2.912 1.00 0.00 H new ATOM 0 HA GLU A 30 14.524 4.792 5.389 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.147 4.065 2.490 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.215 3.693 3.829 1.00 0.00 H new ATOM 0 HG2 GLU A 30 14.423 2.386 4.944 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.281 2.831 3.692 1.00 0.00 H new ATOM 293 N ASN A 31 15.053 7.370 3.748 1.00 0.00 N ATOM 294 CA ASN A 31 15.888 8.552 3.584 1.00 0.00 C ATOM 295 C ASN A 31 15.390 9.711 4.446 1.00 0.00 C ATOM 296 O ASN A 31 16.030 10.760 4.515 1.00 0.00 O ATOM 297 CB ASN A 31 15.893 8.968 2.115 1.00 0.00 C ATOM 298 CG ASN A 31 17.325 9.115 1.615 1.00 0.00 C ATOM 299 OD1 ASN A 31 17.849 10.225 1.540 1.00 0.00 O ATOM 300 ND2 ASN A 31 17.994 8.048 1.266 1.00 0.00 N ATOM 0 H ASN A 31 14.076 7.493 3.481 1.00 0.00 H new ATOM 0 HA ASN A 31 16.899 8.304 3.906 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.366 8.225 1.517 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.359 9.911 1.995 1.00 0.00 H new ATOM 0 HD21 ASN A 31 18.953 8.135 0.930 1.00 0.00 H new ATOM 0 HD22 ASN A 31 17.557 7.129 1.329 1.00 0.00 H new ATOM 307 N GLU A 32 14.245 9.519 5.097 1.00 0.00 N ATOM 308 CA GLU A 32 13.675 10.555 5.940 1.00 0.00 C ATOM 309 C GLU A 32 14.062 10.361 7.394 1.00 0.00 C ATOM 310 O GLU A 32 15.218 10.555 7.768 1.00 0.00 O ATOM 311 CB GLU A 32 12.158 10.521 5.806 1.00 0.00 C ATOM 312 CG GLU A 32 11.732 11.186 4.499 1.00 0.00 C ATOM 313 CD GLU A 32 12.000 12.687 4.570 1.00 0.00 C ATOM 314 OE1 GLU A 32 12.105 13.302 3.521 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.088 13.201 5.673 1.00 0.00 O ATOM 0 H GLU A 32 13.699 8.658 5.054 1.00 0.00 H new ATOM 0 HA GLU A 32 14.064 11.520 5.616 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.806 9.490 5.830 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.699 11.034 6.651 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.279 10.749 3.663 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.673 11.005 4.317 1.00 0.00 H new ATOM 322 N ASP A 33 13.090 9.982 8.210 1.00 0.00 N ATOM 323 CA ASP A 33 13.348 9.775 9.619 1.00 0.00 C ATOM 324 C ASP A 33 13.242 8.302 9.968 1.00 0.00 C ATOM 325 O ASP A 33 12.147 7.754 10.098 1.00 0.00 O ATOM 326 CB ASP A 33 12.354 10.577 10.458 1.00 0.00 C ATOM 327 CG ASP A 33 12.642 12.069 10.329 1.00 0.00 C ATOM 328 OD1 ASP A 33 13.656 12.408 9.740 1.00 0.00 O ATOM 329 OD2 ASP A 33 11.845 12.850 10.820 1.00 0.00 O ATOM 0 H ASP A 33 12.126 9.814 7.921 1.00 0.00 H new ATOM 0 HA ASP A 33 14.360 10.116 9.838 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.336 10.366 10.130 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.422 10.275 11.503 1.00 0.00 H new ATOM 334 N LYS A 34 14.391 7.672 10.124 1.00 0.00 N ATOM 335 CA LYS A 34 14.437 6.257 10.469 1.00 0.00 C ATOM 336 C LYS A 34 13.787 6.015 11.832 1.00 0.00 C ATOM 337 O LYS A 34 13.113 5.008 12.037 1.00 0.00 O ATOM 338 CB LYS A 34 15.885 5.765 10.502 1.00 0.00 C ATOM 339 CG LYS A 34 16.467 5.786 9.088 1.00 0.00 C ATOM 340 CD LYS A 34 17.905 5.266 9.116 1.00 0.00 C ATOM 341 CE LYS A 34 18.488 5.306 7.702 1.00 0.00 C ATOM 342 NZ LYS A 34 19.888 4.800 7.725 1.00 0.00 N ATOM 0 H LYS A 34 15.305 8.113 10.018 1.00 0.00 H new ATOM 0 HA LYS A 34 13.886 5.704 9.708 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.480 6.398 11.160 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.927 4.754 10.908 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.860 5.170 8.425 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.444 6.800 8.690 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.510 5.874 9.788 1.00 0.00 H new ATOM 0 HD3 LYS A 34 17.927 4.247 9.502 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.882 4.698 7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.465 6.325 7.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 20.283 4.828 6.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 20.463 5.398 8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 19.897 3.821 8.075 1.00 0.00 H new ATOM 356 N ARG A 35 14.008 6.941 12.762 1.00 0.00 N ATOM 357 CA ARG A 35 13.451 6.815 14.107 1.00 0.00 C ATOM 358 C ARG A 35 11.971 7.172 14.114 1.00 0.00 C ATOM 359 O ARG A 35 11.282 6.996 15.119 1.00 0.00 O ATOM 360 CB ARG A 35 14.197 7.740 15.074 1.00 0.00 C ATOM 361 CG ARG A 35 15.702 7.649 14.815 1.00 0.00 C ATOM 362 CD ARG A 35 16.148 6.190 14.901 1.00 0.00 C ATOM 363 NE ARG A 35 17.604 6.101 14.878 1.00 0.00 N ATOM 364 CZ ARG A 35 18.226 5.093 14.271 1.00 0.00 C ATOM 365 NH1 ARG A 35 17.536 4.138 13.709 1.00 0.00 N ATOM 366 NH2 ARG A 35 19.530 5.053 14.246 1.00 0.00 N ATOM 0 H ARG A 35 14.565 7.782 12.611 1.00 0.00 H new ATOM 0 HA ARG A 35 13.568 5.779 14.426 1.00 0.00 H new ATOM 0 HB2 ARG A 35 13.857 8.768 14.945 1.00 0.00 H new ATOM 0 HB3 ARG A 35 13.978 7.459 16.104 1.00 0.00 H new ATOM 0 HG2 ARG A 35 15.937 8.055 13.831 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.244 8.250 15.545 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.764 5.739 15.816 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.730 5.625 14.068 1.00 0.00 H new ATOM 0 HE ARG A 35 18.156 6.826 15.336 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.517 4.163 13.734 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.016 3.367 13.245 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.072 5.794 14.691 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.008 4.281 13.781 1.00 0.00 H new ATOM 380 N LYS A 36 11.489 7.670 12.987 1.00 0.00 N ATOM 381 CA LYS A 36 10.087 8.048 12.863 1.00 0.00 C ATOM 382 C LYS A 36 9.530 7.592 11.517 1.00 0.00 C ATOM 383 O LYS A 36 9.488 8.371 10.563 1.00 0.00 O ATOM 384 CB LYS A 36 9.946 9.564 12.992 1.00 0.00 C ATOM 385 CG LYS A 36 10.810 10.057 14.154 1.00 0.00 C ATOM 386 CD LYS A 36 10.303 11.417 14.635 1.00 0.00 C ATOM 387 CE LYS A 36 10.570 12.469 13.557 1.00 0.00 C ATOM 388 NZ LYS A 36 10.298 13.824 14.111 1.00 0.00 N ATOM 0 H LYS A 36 12.045 7.822 12.145 1.00 0.00 H new ATOM 0 HA LYS A 36 9.523 7.563 13.659 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.252 10.049 12.065 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.903 9.830 13.161 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.780 9.337 14.972 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.850 10.137 13.838 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.236 11.364 14.851 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.802 11.696 15.563 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.604 12.404 13.217 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.937 12.285 12.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.479 14.541 13.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.305 13.882 14.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.920 13.997 14.926 1.00 0.00 H new ATOM 402 N PRO A 37 9.124 6.352 11.414 1.00 0.00 N ATOM 403 CA PRO A 37 8.579 5.790 10.151 1.00 0.00 C ATOM 404 C PRO A 37 7.181 6.315 9.842 1.00 0.00 C ATOM 405 O PRO A 37 6.424 6.663 10.748 1.00 0.00 O ATOM 406 CB PRO A 37 8.573 4.282 10.398 1.00 0.00 C ATOM 407 CG PRO A 37 8.432 4.137 11.872 1.00 0.00 C ATOM 408 CD PRO A 37 9.127 5.345 12.489 1.00 0.00 C ATOM 0 HA PRO A 37 9.174 6.074 9.283 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.749 3.799 9.873 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.493 3.819 10.042 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.381 4.103 12.161 1.00 0.00 H new ATOM 0 HG3 PRO A 37 8.887 3.208 12.217 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.596 5.703 13.371 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.142 5.102 12.805 1.00 0.00 H new ATOM 416 N TYR A 38 6.846 6.364 8.559 1.00 0.00 N ATOM 417 CA TYR A 38 5.534 6.840 8.141 1.00 0.00 C ATOM 418 C TYR A 38 4.505 5.723 8.287 1.00 0.00 C ATOM 419 O TYR A 38 4.748 4.726 8.967 1.00 0.00 O ATOM 420 CB TYR A 38 5.585 7.310 6.683 1.00 0.00 C ATOM 421 CG TYR A 38 6.487 8.513 6.566 1.00 0.00 C ATOM 422 CD1 TYR A 38 7.875 8.336 6.547 1.00 0.00 C ATOM 423 CD2 TYR A 38 5.941 9.803 6.474 1.00 0.00 C ATOM 424 CE1 TYR A 38 8.721 9.442 6.441 1.00 0.00 C ATOM 425 CE2 TYR A 38 6.791 10.912 6.366 1.00 0.00 C ATOM 426 CZ TYR A 38 8.181 10.732 6.354 1.00 0.00 C ATOM 427 OH TYR A 38 9.017 11.826 6.255 1.00 0.00 O ATOM 0 H TYR A 38 7.460 6.082 7.795 1.00 0.00 H new ATOM 0 HA TYR A 38 5.245 7.678 8.775 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.951 6.506 6.045 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.582 7.561 6.337 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.293 7.342 6.614 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.870 9.940 6.486 1.00 0.00 H new ATOM 0 HE1 TYR A 38 9.792 9.303 6.426 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.375 11.906 6.292 1.00 0.00 H new ATOM 0 HH TYR A 38 8.480 12.644 6.202 1.00 0.00 H new ATOM 437 N SER A 39 3.358 5.896 7.646 1.00 0.00 N ATOM 438 CA SER A 39 2.292 4.900 7.704 1.00 0.00 C ATOM 439 C SER A 39 1.533 4.883 6.387 1.00 0.00 C ATOM 440 O SER A 39 1.224 5.940 5.845 1.00 0.00 O ATOM 441 CB SER A 39 1.331 5.238 8.838 1.00 0.00 C ATOM 442 OG SER A 39 0.929 6.598 8.719 1.00 0.00 O ATOM 0 H SER A 39 3.140 6.716 7.079 1.00 0.00 H new ATOM 0 HA SER A 39 2.731 3.919 7.882 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.460 4.584 8.800 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.813 5.071 9.801 1.00 0.00 H new ATOM 0 HG SER A 39 0.309 6.821 9.445 1.00 0.00 H new ATOM 448 N ASP A 40 1.234 3.685 5.883 1.00 0.00 N ATOM 449 CA ASP A 40 0.514 3.542 4.619 1.00 0.00 C ATOM 450 C ASP A 40 -0.343 4.772 4.322 1.00 0.00 C ATOM 451 O ASP A 40 -0.281 5.331 3.232 1.00 0.00 O ATOM 452 CB ASP A 40 -0.367 2.295 4.664 1.00 0.00 C ATOM 453 CG ASP A 40 -1.342 2.390 5.833 1.00 0.00 C ATOM 454 OD1 ASP A 40 -1.104 3.203 6.711 1.00 0.00 O ATOM 455 OD2 ASP A 40 -2.312 1.649 5.834 1.00 0.00 O ATOM 0 H ASP A 40 1.479 2.802 6.330 1.00 0.00 H new ATOM 0 HA ASP A 40 1.250 3.444 3.821 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.917 2.193 3.728 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.253 1.405 4.768 1.00 0.00 H new ATOM 460 N GLN A 41 -1.130 5.201 5.298 1.00 0.00 N ATOM 461 CA GLN A 41 -1.978 6.371 5.115 1.00 0.00 C ATOM 462 C GLN A 41 -1.145 7.632 4.903 1.00 0.00 C ATOM 463 O GLN A 41 -1.394 8.401 3.972 1.00 0.00 O ATOM 464 CB GLN A 41 -2.881 6.538 6.338 1.00 0.00 C ATOM 465 CG GLN A 41 -3.544 7.913 6.302 1.00 0.00 C ATOM 466 CD GLN A 41 -4.199 8.135 4.947 1.00 0.00 C ATOM 467 OE1 GLN A 41 -5.207 7.503 4.630 1.00 0.00 O ATOM 468 NE2 GLN A 41 -3.667 8.985 4.113 1.00 0.00 N ATOM 0 H GLN A 41 -1.200 4.762 6.216 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.587 6.221 4.224 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.641 5.757 6.351 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.297 6.429 7.252 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.290 7.988 7.093 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.802 8.689 6.489 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.832 9.507 4.380 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.086 9.128 3.194 1.00 0.00 H new ATOM 477 N GLU A 42 -0.160 7.844 5.764 1.00 0.00 N ATOM 478 CA GLU A 42 0.684 9.017 5.653 1.00 0.00 C ATOM 479 C GLU A 42 1.440 9.034 4.333 1.00 0.00 C ATOM 480 O GLU A 42 1.332 9.987 3.561 1.00 0.00 O ATOM 481 CB GLU A 42 1.677 9.034 6.811 1.00 0.00 C ATOM 482 CG GLU A 42 0.950 9.377 8.112 1.00 0.00 C ATOM 483 CD GLU A 42 0.431 10.810 8.055 1.00 0.00 C ATOM 484 OE1 GLU A 42 1.211 11.688 7.724 1.00 0.00 O ATOM 485 OE2 GLU A 42 -0.737 11.009 8.347 1.00 0.00 O ATOM 0 H GLU A 42 0.070 7.223 6.540 1.00 0.00 H new ATOM 0 HA GLU A 42 0.048 9.902 5.689 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.162 8.062 6.900 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.462 9.766 6.618 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.121 8.687 8.268 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.626 9.259 8.959 1.00 0.00 H new ATOM 492 N ILE A 43 2.190 7.973 4.070 1.00 0.00 N ATOM 493 CA ILE A 43 2.952 7.882 2.835 1.00 0.00 C ATOM 494 C ILE A 43 2.043 8.040 1.639 1.00 0.00 C ATOM 495 O ILE A 43 2.432 8.633 0.644 1.00 0.00 O ATOM 496 CB ILE A 43 3.685 6.545 2.760 1.00 0.00 C ATOM 497 CG1 ILE A 43 2.686 5.403 2.910 1.00 0.00 C ATOM 498 CG2 ILE A 43 4.709 6.449 3.882 1.00 0.00 C ATOM 499 CD1 ILE A 43 3.424 4.074 2.765 1.00 0.00 C ATOM 0 H ILE A 43 2.286 7.169 4.691 1.00 0.00 H new ATOM 0 HA ILE A 43 3.686 8.688 2.825 1.00 0.00 H new ATOM 0 HB ILE A 43 4.189 6.476 1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.196 5.457 3.882 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.905 5.484 2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.227 5.492 3.821 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.431 7.260 3.786 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.203 6.527 4.844 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.717 3.252 2.871 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.894 4.024 1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.189 3.996 3.538 1.00 0.00 H new ATOM 511 N ALA A 44 0.831 7.527 1.741 1.00 0.00 N ATOM 512 CA ALA A 44 -0.114 7.651 0.646 1.00 0.00 C ATOM 513 C ALA A 44 -0.485 9.114 0.454 1.00 0.00 C ATOM 514 O ALA A 44 -0.679 9.575 -0.670 1.00 0.00 O ATOM 515 CB ALA A 44 -1.376 6.835 0.933 1.00 0.00 C ATOM 0 H ALA A 44 0.481 7.027 2.558 1.00 0.00 H new ATOM 0 HA ALA A 44 0.351 7.269 -0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.074 6.939 0.102 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.110 5.785 1.054 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.844 7.199 1.848 1.00 0.00 H new ATOM 521 N ASN A 45 -0.597 9.835 1.564 1.00 0.00 N ATOM 522 CA ASN A 45 -0.964 11.251 1.505 1.00 0.00 C ATOM 523 C ASN A 45 0.131 12.095 0.864 1.00 0.00 C ATOM 524 O ASN A 45 -0.133 12.884 -0.039 1.00 0.00 O ATOM 525 CB ASN A 45 -1.250 11.779 2.911 1.00 0.00 C ATOM 526 CG ASN A 45 -1.626 13.256 2.845 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.353 13.925 1.849 1.00 0.00 O ATOM 528 ND2 ASN A 45 -2.251 13.808 3.851 1.00 0.00 N ATOM 0 H ASN A 45 -0.442 9.472 2.505 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.859 11.329 0.888 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.060 11.209 3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.373 11.646 3.544 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.512 14.793 3.810 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.478 13.254 4.677 1.00 0.00 H new ATOM 535 N ILE A 46 1.354 11.929 1.335 1.00 0.00 N ATOM 536 CA ILE A 46 2.481 12.687 0.800 1.00 0.00 C ATOM 537 C ILE A 46 2.719 12.323 -0.662 1.00 0.00 C ATOM 538 O ILE A 46 3.032 13.180 -1.488 1.00 0.00 O ATOM 539 CB ILE A 46 3.731 12.398 1.618 1.00 0.00 C ATOM 540 CG1 ILE A 46 3.442 12.651 3.095 1.00 0.00 C ATOM 541 CG2 ILE A 46 4.861 13.322 1.169 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.072 11.530 3.908 1.00 0.00 C ATOM 0 H ILE A 46 1.596 11.280 2.084 1.00 0.00 H new ATOM 0 HA ILE A 46 2.250 13.751 0.861 1.00 0.00 H new ATOM 0 HB ILE A 46 4.024 11.359 1.471 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.848 13.615 3.401 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.367 12.688 3.270 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.756 13.114 1.756 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.072 13.152 0.113 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.563 14.360 1.317 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.876 11.694 4.968 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.644 10.575 3.603 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.148 11.517 3.736 1.00 0.00 H new ATOM 554 N LEU A 47 2.575 11.040 -0.963 1.00 0.00 N ATOM 555 CA LEU A 47 2.776 10.537 -2.313 1.00 0.00 C ATOM 556 C LEU A 47 1.797 11.179 -3.280 1.00 0.00 C ATOM 557 O LEU A 47 2.054 11.254 -4.481 1.00 0.00 O ATOM 558 CB LEU A 47 2.608 9.018 -2.330 1.00 0.00 C ATOM 559 CG LEU A 47 3.974 8.325 -2.186 1.00 0.00 C ATOM 560 CD1 LEU A 47 4.843 9.019 -1.131 1.00 0.00 C ATOM 561 CD2 LEU A 47 3.765 6.867 -1.776 1.00 0.00 C ATOM 0 H LEU A 47 2.318 10.324 -0.284 1.00 0.00 H new ATOM 0 HA LEU A 47 3.787 10.792 -2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.949 8.710 -1.518 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.133 8.709 -3.261 1.00 0.00 H new ATOM 0 HG LEU A 47 4.484 8.381 -3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.801 8.505 -1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.010 10.056 -1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.337 8.990 -0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.733 6.375 -1.674 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.236 6.829 -0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.177 6.355 -2.538 1.00 0.00 H new ATOM 573 N LYS A 48 0.677 11.646 -2.753 1.00 0.00 N ATOM 574 CA LYS A 48 -0.329 12.285 -3.592 1.00 0.00 C ATOM 575 C LYS A 48 0.016 13.757 -3.801 1.00 0.00 C ATOM 576 O LYS A 48 -0.612 14.441 -4.609 1.00 0.00 O ATOM 577 CB LYS A 48 -1.705 12.156 -2.931 1.00 0.00 C ATOM 578 CG LYS A 48 -2.112 13.489 -2.297 1.00 0.00 C ATOM 579 CD LYS A 48 -3.343 13.273 -1.427 1.00 0.00 C ATOM 580 CE LYS A 48 -3.783 14.611 -0.837 1.00 0.00 C ATOM 581 NZ LYS A 48 -2.715 15.128 0.065 1.00 0.00 N ATOM 0 H LYS A 48 0.441 11.597 -1.762 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.349 11.792 -4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.446 11.856 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.680 11.375 -2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.293 13.886 -1.697 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.324 14.225 -3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.150 12.840 -2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.119 12.566 -0.628 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.978 15.327 -1.636 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.714 14.489 -0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.117 15.844 0.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.324 14.344 0.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.958 15.558 -0.504 1.00 0.00 H new ATOM 595 N GLU A 49 1.004 14.243 -3.053 1.00 0.00 N ATOM 596 CA GLU A 49 1.398 15.641 -3.159 1.00 0.00 C ATOM 597 C GLU A 49 2.503 15.818 -4.192 1.00 0.00 C ATOM 598 O GLU A 49 2.848 16.943 -4.556 1.00 0.00 O ATOM 599 CB GLU A 49 1.882 16.148 -1.799 1.00 0.00 C ATOM 600 CG GLU A 49 0.715 16.147 -0.809 1.00 0.00 C ATOM 601 CD GLU A 49 1.190 16.613 0.562 1.00 0.00 C ATOM 602 OE1 GLU A 49 0.368 16.678 1.461 1.00 0.00 O ATOM 603 OE2 GLU A 49 2.370 16.896 0.694 1.00 0.00 O ATOM 0 H GLU A 49 1.538 13.697 -2.377 1.00 0.00 H new ATOM 0 HA GLU A 49 0.530 16.218 -3.478 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.688 15.514 -1.428 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.288 17.155 -1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.078 16.802 -1.169 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.292 15.145 -0.735 1.00 0.00 H new ATOM 610 N LYS A 50 3.071 14.708 -4.646 1.00 0.00 N ATOM 611 CA LYS A 50 4.155 14.770 -5.619 1.00 0.00 C ATOM 612 C LYS A 50 3.650 14.435 -7.007 1.00 0.00 C ATOM 613 O LYS A 50 3.640 15.282 -7.901 1.00 0.00 O ATOM 614 CB LYS A 50 5.258 13.781 -5.235 1.00 0.00 C ATOM 615 CG LYS A 50 5.171 13.494 -3.740 1.00 0.00 C ATOM 616 CD LYS A 50 6.555 13.175 -3.183 1.00 0.00 C ATOM 617 CE LYS A 50 6.443 12.965 -1.675 1.00 0.00 C ATOM 618 NZ LYS A 50 7.798 12.699 -1.112 1.00 0.00 N ATOM 0 H LYS A 50 2.804 13.766 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 50 4.552 15.785 -5.621 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.149 12.857 -5.802 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.236 14.193 -5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.752 14.356 -3.221 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.497 12.656 -3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.957 12.281 -3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.246 13.990 -3.400 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.008 13.847 -1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.777 12.129 -1.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.725 12.555 -0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.196 11.846 -1.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.419 13.510 -1.305 1.00 0.00 H new ATOM 632 N GLY A 51 3.233 13.192 -7.183 1.00 0.00 N ATOM 633 CA GLY A 51 2.730 12.758 -8.481 1.00 0.00 C ATOM 634 C GLY A 51 2.496 11.254 -8.515 1.00 0.00 C ATOM 635 O GLY A 51 2.783 10.600 -9.518 1.00 0.00 O ATOM 0 H GLY A 51 3.231 12.474 -6.458 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.798 13.277 -8.703 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.442 13.034 -9.259 1.00 0.00 H new ATOM 639 N PHE A 52 1.973 10.708 -7.423 1.00 0.00 N ATOM 640 CA PHE A 52 1.706 9.277 -7.365 1.00 0.00 C ATOM 641 C PHE A 52 0.232 9.021 -7.107 1.00 0.00 C ATOM 642 O PHE A 52 -0.253 7.907 -7.306 1.00 0.00 O ATOM 643 CB PHE A 52 2.524 8.637 -6.254 1.00 0.00 C ATOM 644 CG PHE A 52 3.985 8.913 -6.478 1.00 0.00 C ATOM 645 CD1 PHE A 52 4.657 8.288 -7.531 1.00 0.00 C ATOM 646 CD2 PHE A 52 4.670 9.789 -5.629 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.014 8.535 -7.740 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.031 10.036 -5.840 1.00 0.00 C ATOM 649 CZ PHE A 52 6.702 9.410 -6.896 1.00 0.00 C ATOM 0 H PHE A 52 1.729 11.225 -6.579 1.00 0.00 H new ATOM 0 HA PHE A 52 1.984 8.839 -8.324 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.213 9.032 -5.287 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.346 7.562 -6.231 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.125 7.612 -8.184 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.151 10.272 -4.815 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.532 8.050 -8.554 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.564 10.711 -5.187 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.752 9.603 -7.059 1.00 0.00 H new ATOM 659 N LYS A 53 -0.469 10.073 -6.685 1.00 0.00 N ATOM 660 CA LYS A 53 -1.894 10.002 -6.413 1.00 0.00 C ATOM 661 C LYS A 53 -2.318 8.569 -6.095 1.00 0.00 C ATOM 662 O LYS A 53 -3.359 8.091 -6.547 1.00 0.00 O ATOM 663 CB LYS A 53 -2.683 10.554 -7.609 1.00 0.00 C ATOM 664 CG LYS A 53 -1.767 10.770 -8.833 1.00 0.00 C ATOM 665 CD LYS A 53 -1.742 9.501 -9.694 1.00 0.00 C ATOM 666 CE LYS A 53 -3.132 9.226 -10.274 1.00 0.00 C ATOM 667 NZ LYS A 53 -3.960 10.464 -10.222 1.00 0.00 N ATOM 0 H LYS A 53 -0.061 10.994 -6.524 1.00 0.00 H new ATOM 0 HA LYS A 53 -2.113 10.613 -5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.484 9.863 -7.869 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -3.153 11.498 -7.333 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.126 11.614 -9.423 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -0.758 11.017 -8.504 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.019 9.616 -10.502 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.416 8.652 -9.093 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.043 8.881 -11.304 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.619 8.429 -9.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -4.784 10.357 -10.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.284 10.624 -9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -3.391 11.276 -10.536 1.00 0.00 H new ATOM 681 N VAL A 54 -1.492 7.887 -5.315 1.00 0.00 N ATOM 682 CA VAL A 54 -1.775 6.510 -4.943 1.00 0.00 C ATOM 683 C VAL A 54 -2.567 6.456 -3.643 1.00 0.00 C ATOM 684 O VAL A 54 -2.314 7.219 -2.709 1.00 0.00 O ATOM 685 CB VAL A 54 -0.463 5.738 -4.802 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.406 6.385 -3.726 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.755 4.280 -4.430 1.00 0.00 C ATOM 0 H VAL A 54 -0.625 8.263 -4.930 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.379 6.049 -5.725 1.00 0.00 H new ATOM 0 HB VAL A 54 0.070 5.763 -5.752 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.339 5.830 -3.630 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.623 7.416 -4.005 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.124 6.371 -2.773 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.184 3.735 -4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.295 4.247 -3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.361 3.820 -5.210 1.00 0.00 H new ATOM 697 N ALA A 55 -3.532 5.543 -3.599 1.00 0.00 N ATOM 698 CA ALA A 55 -4.370 5.381 -2.421 1.00 0.00 C ATOM 699 C ALA A 55 -3.686 4.492 -1.386 1.00 0.00 C ATOM 700 O ALA A 55 -2.782 3.711 -1.709 1.00 0.00 O ATOM 701 CB ALA A 55 -5.720 4.772 -2.820 1.00 0.00 C ATOM 0 H ALA A 55 -3.751 4.906 -4.365 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.533 6.363 -1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.342 4.654 -1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.221 5.431 -3.529 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.558 3.798 -3.282 1.00 0.00 H new ATOM 707 N ARG A 56 -4.128 4.618 -0.139 1.00 0.00 N ATOM 708 CA ARG A 56 -3.567 3.830 0.951 1.00 0.00 C ATOM 709 C ARG A 56 -3.787 2.344 0.696 1.00 0.00 C ATOM 710 O ARG A 56 -3.063 1.494 1.205 1.00 0.00 O ATOM 711 CB ARG A 56 -4.245 4.218 2.269 1.00 0.00 C ATOM 712 CG ARG A 56 -3.663 3.389 3.419 1.00 0.00 C ATOM 713 CD ARG A 56 -4.778 2.595 4.097 1.00 0.00 C ATOM 714 NE ARG A 56 -5.671 3.490 4.817 1.00 0.00 N ATOM 715 CZ ARG A 56 -6.829 3.056 5.298 1.00 0.00 C ATOM 716 NH1 ARG A 56 -7.181 1.812 5.125 1.00 0.00 N ATOM 717 NH2 ARG A 56 -7.613 3.875 5.942 1.00 0.00 N ATOM 0 H ARG A 56 -4.872 5.257 0.141 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.497 4.030 1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.098 5.280 2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.320 4.052 2.198 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.899 2.710 3.040 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -3.178 4.044 4.143 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.340 2.034 3.350 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.348 1.868 4.786 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.403 4.465 4.954 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.566 1.173 4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -8.071 1.478 5.495 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.336 4.848 6.075 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.504 3.543 6.312 1.00 0.00 H new ATOM 731 N ARG A 57 -4.793 2.042 -0.095 1.00 0.00 N ATOM 732 CA ARG A 57 -5.113 0.665 -0.411 1.00 0.00 C ATOM 733 C ARG A 57 -4.016 0.020 -1.242 1.00 0.00 C ATOM 734 O ARG A 57 -3.703 -1.156 -1.063 1.00 0.00 O ATOM 735 CB ARG A 57 -6.437 0.617 -1.172 1.00 0.00 C ATOM 736 CG ARG A 57 -7.609 0.885 -0.216 1.00 0.00 C ATOM 737 CD ARG A 57 -8.167 2.285 -0.480 1.00 0.00 C ATOM 738 NE ARG A 57 -9.267 2.578 0.430 1.00 0.00 N ATOM 739 CZ ARG A 57 -9.805 3.794 0.486 1.00 0.00 C ATOM 740 NH1 ARG A 57 -9.336 4.749 -0.271 1.00 0.00 N ATOM 741 NH2 ARG A 57 -10.798 4.034 1.299 1.00 0.00 N ATOM 0 H ARG A 57 -5.405 2.731 -0.532 1.00 0.00 H new ATOM 0 HA ARG A 57 -5.199 0.107 0.521 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.433 1.359 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.559 -0.358 -1.643 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -8.389 0.137 -0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.276 0.803 0.818 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.378 3.026 -0.356 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.512 2.356 -1.511 1.00 0.00 H new ATOM 0 HE ARG A 57 -9.630 1.840 1.033 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.558 4.563 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.747 5.681 -0.229 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.163 3.289 1.893 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -11.209 4.967 1.341 1.00 0.00 H new ATOM 755 N THR A 58 -3.446 0.784 -2.160 1.00 0.00 N ATOM 756 CA THR A 58 -2.411 0.268 -3.010 1.00 0.00 C ATOM 757 C THR A 58 -1.078 0.308 -2.304 1.00 0.00 C ATOM 758 O THR A 58 -0.273 -0.617 -2.406 1.00 0.00 O ATOM 759 CB THR A 58 -2.334 1.112 -4.268 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.647 1.406 -4.713 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.578 0.344 -5.345 1.00 0.00 C ATOM 0 H THR A 58 -3.689 1.760 -2.327 1.00 0.00 H new ATOM 0 HA THR A 58 -2.645 -0.766 -3.263 1.00 0.00 H new ATOM 0 HB THR A 58 -1.809 2.044 -4.059 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.602 1.953 -5.525 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.521 0.948 -6.250 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.571 0.121 -4.994 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.101 -0.587 -5.563 1.00 0.00 H new ATOM 769 N VAL A 59 -0.839 1.411 -1.613 1.00 0.00 N ATOM 770 CA VAL A 59 0.415 1.589 -0.924 1.00 0.00 C ATOM 771 C VAL A 59 0.578 0.568 0.198 1.00 0.00 C ATOM 772 O VAL A 59 1.684 0.116 0.485 1.00 0.00 O ATOM 773 CB VAL A 59 0.506 3.007 -0.362 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.017 3.034 1.086 1.00 0.00 C ATOM 775 CG2 VAL A 59 1.959 3.482 -0.416 1.00 0.00 C ATOM 0 H VAL A 59 -1.495 2.187 -1.519 1.00 0.00 H new ATOM 0 HA VAL A 59 1.221 1.434 -1.641 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.122 3.667 -0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.087 4.050 1.475 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.020 2.701 1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.635 2.371 1.691 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.026 4.494 -0.016 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.582 2.814 0.178 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.305 3.477 -1.450 1.00 0.00 H new ATOM 785 N ALA A 60 -0.532 0.217 0.833 1.00 0.00 N ATOM 786 CA ALA A 60 -0.511 -0.737 1.930 1.00 0.00 C ATOM 787 C ALA A 60 -0.139 -2.123 1.426 1.00 0.00 C ATOM 788 O ALA A 60 0.584 -2.863 2.090 1.00 0.00 O ATOM 789 CB ALA A 60 -1.883 -0.780 2.605 1.00 0.00 C ATOM 0 H ALA A 60 -1.458 0.580 0.606 1.00 0.00 H new ATOM 0 HA ALA A 60 0.239 -0.419 2.655 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.862 -1.496 3.426 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.129 0.209 2.992 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.637 -1.083 1.878 1.00 0.00 H new ATOM 795 N LYS A 61 -0.641 -2.461 0.249 1.00 0.00 N ATOM 796 CA LYS A 61 -0.369 -3.755 -0.354 1.00 0.00 C ATOM 797 C LYS A 61 1.075 -3.839 -0.834 1.00 0.00 C ATOM 798 O LYS A 61 1.574 -4.921 -1.143 1.00 0.00 O ATOM 799 CB LYS A 61 -1.314 -3.965 -1.540 1.00 0.00 C ATOM 800 CG LYS A 61 -2.751 -4.150 -1.043 1.00 0.00 C ATOM 801 CD LYS A 61 -3.686 -4.379 -2.238 1.00 0.00 C ATOM 802 CE LYS A 61 -5.128 -4.516 -1.743 1.00 0.00 C ATOM 803 NZ LYS A 61 -6.042 -4.741 -2.900 1.00 0.00 N ATOM 0 H LYS A 61 -1.241 -1.854 -0.309 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.528 -4.530 0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.261 -3.109 -2.213 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -1.003 -4.839 -2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.804 -4.998 -0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.069 -3.270 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.609 -3.547 -2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.389 -5.278 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.204 -5.347 -1.042 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.424 -3.616 -1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.020 -4.833 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.979 -3.935 -3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.766 -5.612 -3.396 1.00 0.00 H new ATOM 817 N TYR A 62 1.739 -2.692 -0.911 1.00 0.00 N ATOM 818 CA TYR A 62 3.120 -2.649 -1.372 1.00 0.00 C ATOM 819 C TYR A 62 4.079 -2.724 -0.206 1.00 0.00 C ATOM 820 O TYR A 62 5.078 -3.440 -0.247 1.00 0.00 O ATOM 821 CB TYR A 62 3.360 -1.356 -2.136 1.00 0.00 C ATOM 822 CG TYR A 62 2.935 -1.535 -3.587 1.00 0.00 C ATOM 823 CD1 TYR A 62 1.923 -2.446 -3.940 1.00 0.00 C ATOM 824 CD2 TYR A 62 3.593 -0.813 -4.585 1.00 0.00 C ATOM 825 CE1 TYR A 62 1.586 -2.630 -5.287 1.00 0.00 C ATOM 826 CE2 TYR A 62 3.246 -0.989 -5.931 1.00 0.00 C ATOM 827 CZ TYR A 62 2.246 -1.902 -6.282 1.00 0.00 C ATOM 828 OH TYR A 62 1.924 -2.095 -7.610 1.00 0.00 O ATOM 0 H TYR A 62 1.346 -1.784 -0.662 1.00 0.00 H new ATOM 0 HA TYR A 62 3.293 -3.506 -2.023 1.00 0.00 H new ATOM 0 HB2 TYR A 62 2.797 -0.542 -1.679 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.414 -1.082 -2.086 1.00 0.00 H new ATOM 0 HD1 TYR A 62 1.406 -3.003 -3.173 1.00 0.00 H new ATOM 0 HD2 TYR A 62 4.373 -0.116 -4.318 1.00 0.00 H new ATOM 0 HE1 TYR A 62 0.815 -3.336 -5.558 1.00 0.00 H new ATOM 0 HE2 TYR A 62 3.751 -0.420 -6.698 1.00 0.00 H new ATOM 0 HH TYR A 62 2.476 -1.509 -8.169 1.00 0.00 H new ATOM 838 N ARG A 63 3.762 -1.977 0.833 1.00 0.00 N ATOM 839 CA ARG A 63 4.582 -1.948 2.008 1.00 0.00 C ATOM 840 C ARG A 63 4.686 -3.342 2.612 1.00 0.00 C ATOM 841 O ARG A 63 5.460 -3.573 3.540 1.00 0.00 O ATOM 842 CB ARG A 63 3.956 -0.992 3.008 1.00 0.00 C ATOM 843 CG ARG A 63 3.863 0.410 2.410 1.00 0.00 C ATOM 844 CD ARG A 63 5.122 1.211 2.765 1.00 0.00 C ATOM 845 NE ARG A 63 5.145 1.549 4.186 1.00 0.00 N ATOM 846 CZ ARG A 63 6.151 2.250 4.708 1.00 0.00 C ATOM 847 NH1 ARG A 63 7.137 2.642 3.949 1.00 0.00 N ATOM 848 NH2 ARG A 63 6.153 2.550 5.979 1.00 0.00 N ATOM 0 H ARG A 63 2.935 -1.382 0.878 1.00 0.00 H new ATOM 0 HA ARG A 63 5.586 -1.612 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.962 -1.344 3.285 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.552 -0.967 3.921 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.754 0.347 1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 63 2.978 0.919 2.790 1.00 0.00 H new ATOM 0 HD2 ARG A 63 6.010 0.631 2.511 1.00 0.00 H new ATOM 0 HD3 ARG A 63 5.156 2.124 2.170 1.00 0.00 H new ATOM 0 HE ARG A 63 4.380 1.244 4.788 1.00 0.00 H new ATOM 0 HH11 ARG A 63 7.138 2.412 2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 63 7.907 3.179 4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 63 5.383 2.248 6.576 1.00 0.00 H new ATOM 0 HH22 ARG A 63 6.925 3.087 6.375 1.00 0.00 H new ATOM 862 N GLU A 64 3.902 -4.273 2.075 1.00 0.00 N ATOM 863 CA GLU A 64 3.922 -5.645 2.571 1.00 0.00 C ATOM 864 C GLU A 64 4.357 -6.612 1.477 1.00 0.00 C ATOM 865 O GLU A 64 4.268 -7.829 1.640 1.00 0.00 O ATOM 866 CB GLU A 64 2.537 -6.042 3.084 1.00 0.00 C ATOM 867 CG GLU A 64 1.512 -5.910 1.958 1.00 0.00 C ATOM 868 CD GLU A 64 0.731 -7.210 1.804 1.00 0.00 C ATOM 869 OE1 GLU A 64 1.345 -8.261 1.891 1.00 0.00 O ATOM 870 OE2 GLU A 64 -0.470 -7.137 1.604 1.00 0.00 O ATOM 0 H GLU A 64 3.253 -4.106 1.306 1.00 0.00 H new ATOM 0 HA GLU A 64 4.640 -5.697 3.390 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.556 -7.067 3.453 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.254 -5.406 3.923 1.00 0.00 H new ATOM 0 HG2 GLU A 64 0.828 -5.089 2.173 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.017 -5.667 1.023 1.00 0.00 H new ATOM 877 N MET A 65 4.827 -6.063 0.362 1.00 0.00 N ATOM 878 CA MET A 65 5.271 -6.885 -0.754 1.00 0.00 C ATOM 879 C MET A 65 6.748 -6.640 -1.052 1.00 0.00 C ATOM 880 O MET A 65 7.472 -7.555 -1.444 1.00 0.00 O ATOM 881 CB MET A 65 4.422 -6.570 -1.991 1.00 0.00 C ATOM 882 CG MET A 65 5.134 -5.536 -2.867 1.00 0.00 C ATOM 883 SD MET A 65 4.004 -4.951 -4.153 1.00 0.00 S ATOM 884 CE MET A 65 5.258 -4.581 -5.405 1.00 0.00 C ATOM 0 H MET A 65 4.909 -5.058 0.209 1.00 0.00 H new ATOM 0 HA MET A 65 5.148 -7.935 -0.489 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.244 -7.481 -2.562 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.447 -6.190 -1.686 1.00 0.00 H new ATOM 0 HG2 MET A 65 5.472 -4.698 -2.257 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.021 -5.978 -3.321 1.00 0.00 H new ATOM 0 HE1 MET A 65 5.272 -3.509 -5.600 1.00 0.00 H new ATOM 0 HE2 MET A 65 6.237 -4.897 -5.044 1.00 0.00 H new ATOM 0 HE3 MET A 65 5.021 -5.114 -6.326 1.00 0.00 H new ATOM 894 N LEU A 66 7.187 -5.398 -0.867 1.00 0.00 N ATOM 895 CA LEU A 66 8.579 -5.042 -1.122 1.00 0.00 C ATOM 896 C LEU A 66 9.509 -5.802 -0.191 1.00 0.00 C ATOM 897 O LEU A 66 10.134 -6.784 -0.589 1.00 0.00 O ATOM 898 CB LEU A 66 8.762 -3.535 -0.904 1.00 0.00 C ATOM 899 CG LEU A 66 8.514 -2.768 -2.226 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.593 -1.555 -1.985 1.00 0.00 C ATOM 901 CD2 LEU A 66 9.856 -2.279 -2.807 1.00 0.00 C ATOM 0 H LEU A 66 6.604 -4.626 -0.544 1.00 0.00 H new ATOM 0 HA LEU A 66 8.825 -5.306 -2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.071 -3.185 -0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.770 -3.333 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 66 8.032 -3.445 -2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.431 -1.029 -2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.636 -1.897 -1.591 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.060 -0.880 -1.268 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.675 -1.740 -3.737 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.342 -1.615 -2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.501 -3.135 -3.004 1.00 0.00 H new ATOM 913 N GLY A 67 9.595 -5.346 1.047 1.00 0.00 N ATOM 914 CA GLY A 67 10.455 -6.000 2.019 1.00 0.00 C ATOM 915 C GLY A 67 10.115 -5.567 3.437 1.00 0.00 C ATOM 916 O GLY A 67 9.915 -6.402 4.318 1.00 0.00 O ATOM 0 H GLY A 67 9.087 -4.535 1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.350 -7.081 1.932 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.497 -5.763 1.804 1.00 0.00 H new ATOM 920 N ILE A 68 10.058 -4.260 3.657 1.00 0.00 N ATOM 921 CA ILE A 68 9.750 -3.744 4.982 1.00 0.00 C ATOM 922 C ILE A 68 8.356 -4.201 5.427 1.00 0.00 C ATOM 923 O ILE A 68 7.402 -4.124 4.652 1.00 0.00 O ATOM 924 CB ILE A 68 9.819 -2.214 4.965 1.00 0.00 C ATOM 925 CG1 ILE A 68 11.216 -1.787 4.525 1.00 0.00 C ATOM 926 CG2 ILE A 68 9.545 -1.656 6.362 1.00 0.00 C ATOM 927 CD1 ILE A 68 11.104 -0.815 3.353 1.00 0.00 C ATOM 0 H ILE A 68 10.219 -3.547 2.945 1.00 0.00 H new ATOM 0 HA ILE A 68 10.482 -4.132 5.690 1.00 0.00 H new ATOM 0 HB ILE A 68 9.068 -1.830 4.274 1.00 0.00 H new ATOM 0 HG12 ILE A 68 11.742 -1.314 5.355 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.800 -2.660 4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.597 -0.568 6.336 1.00 0.00 H new ATOM 0 HG22 ILE A 68 8.552 -1.964 6.688 1.00 0.00 H new ATOM 0 HG23 ILE A 68 10.291 -2.038 7.059 1.00 0.00 H new ATOM 0 HD11 ILE A 68 12.101 -0.509 3.038 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.595 -1.304 2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 68 10.536 0.063 3.661 1.00 0.00 H new ATOM 939 N PRO A 69 8.213 -4.666 6.651 1.00 0.00 N ATOM 940 CA PRO A 69 6.893 -5.127 7.178 1.00 0.00 C ATOM 941 C PRO A 69 5.917 -3.968 7.369 1.00 0.00 C ATOM 942 O PRO A 69 4.826 -3.964 6.799 1.00 0.00 O ATOM 943 CB PRO A 69 7.239 -5.784 8.515 1.00 0.00 C ATOM 944 CG PRO A 69 8.521 -5.153 8.940 1.00 0.00 C ATOM 945 CD PRO A 69 9.276 -4.800 7.662 1.00 0.00 C ATOM 0 HA PRO A 69 6.392 -5.807 6.489 1.00 0.00 H new ATOM 0 HB2 PRO A 69 6.454 -5.615 9.252 1.00 0.00 H new ATOM 0 HB3 PRO A 69 7.348 -6.863 8.407 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.335 -4.262 9.539 1.00 0.00 H new ATOM 0 HG3 PRO A 69 9.103 -5.836 9.558 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.841 -3.874 7.774 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.990 -5.578 7.391 1.00 0.00 H new ATOM 953 N SER A 70 6.322 -2.980 8.164 1.00 0.00 N ATOM 954 CA SER A 70 5.470 -1.814 8.401 1.00 0.00 C ATOM 955 C SER A 70 6.306 -0.585 8.735 1.00 0.00 C ATOM 956 O SER A 70 5.781 0.434 9.185 1.00 0.00 O ATOM 957 CB SER A 70 4.498 -2.091 9.542 1.00 0.00 C ATOM 958 OG SER A 70 5.186 -1.991 10.781 1.00 0.00 O ATOM 0 H SER A 70 7.219 -2.961 8.648 1.00 0.00 H new ATOM 0 HA SER A 70 4.910 -1.619 7.486 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.673 -1.379 9.513 1.00 0.00 H new ATOM 0 HB3 SER A 70 4.065 -3.085 9.433 1.00 0.00 H new ATOM 0 HG SER A 70 4.563 -2.167 11.516 1.00 0.00 H new ATOM 964 N SER A 71 7.605 -0.699 8.519 1.00 0.00 N ATOM 965 CA SER A 71 8.532 0.394 8.799 1.00 0.00 C ATOM 966 C SER A 71 8.538 0.722 10.287 1.00 0.00 C ATOM 967 O SER A 71 9.355 1.513 10.755 1.00 0.00 O ATOM 968 CB SER A 71 8.134 1.639 8.004 1.00 0.00 C ATOM 969 OG SER A 71 9.156 2.618 8.125 1.00 0.00 O ATOM 0 H SER A 71 8.047 -1.540 8.149 1.00 0.00 H new ATOM 0 HA SER A 71 9.532 0.079 8.501 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.982 1.382 6.956 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.189 2.035 8.375 1.00 0.00 H new ATOM 0 HG SER A 71 8.804 3.493 7.858 1.00 0.00 H new ATOM 975 N ARG A 72 7.625 0.101 11.023 1.00 0.00 N ATOM 976 CA ARG A 72 7.530 0.319 12.456 1.00 0.00 C ATOM 977 C ARG A 72 8.440 -0.647 13.199 1.00 0.00 C ATOM 978 O ARG A 72 9.003 -0.312 14.241 1.00 0.00 O ATOM 979 CB ARG A 72 6.084 0.136 12.918 1.00 0.00 C ATOM 980 CG ARG A 72 5.982 0.452 14.411 1.00 0.00 C ATOM 981 CD ARG A 72 4.522 0.355 14.855 1.00 0.00 C ATOM 982 NE ARG A 72 4.413 0.614 16.286 1.00 0.00 N ATOM 983 CZ ARG A 72 4.250 1.848 16.751 1.00 0.00 C ATOM 984 NH1 ARG A 72 4.194 2.855 15.924 1.00 0.00 N ATOM 985 NH2 ARG A 72 4.148 2.052 18.036 1.00 0.00 N ATOM 0 H ARG A 72 6.941 -0.557 10.649 1.00 0.00 H new ATOM 0 HA ARG A 72 7.848 1.338 12.677 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.424 0.792 12.351 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.757 -0.886 12.729 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.594 -0.245 14.984 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.368 1.452 14.609 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.917 1.073 14.301 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.130 -0.636 14.626 1.00 0.00 H new ATOM 0 HE ARG A 72 4.463 -0.166 16.942 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.275 2.695 14.920 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.069 3.802 16.281 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.193 1.264 18.683 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.023 2.999 18.394 1.00 0.00 H new ATOM 999 N GLU A 73 8.562 -1.855 12.663 1.00 0.00 N ATOM 1000 CA GLU A 73 9.393 -2.871 13.296 1.00 0.00 C ATOM 1001 C GLU A 73 10.864 -2.491 13.219 1.00 0.00 C ATOM 1002 O GLU A 73 11.613 -2.670 14.178 1.00 0.00 O ATOM 1003 CB GLU A 73 9.188 -4.224 12.616 1.00 0.00 C ATOM 1004 CG GLU A 73 7.711 -4.393 12.278 1.00 0.00 C ATOM 1005 CD GLU A 73 7.457 -5.789 11.725 1.00 0.00 C ATOM 1006 OE1 GLU A 73 8.413 -6.533 11.587 1.00 0.00 O ATOM 1007 OE2 GLU A 73 6.308 -6.098 11.456 1.00 0.00 O ATOM 0 H GLU A 73 8.102 -2.153 11.802 1.00 0.00 H new ATOM 0 HA GLU A 73 9.097 -2.940 14.343 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.791 -4.285 11.710 1.00 0.00 H new ATOM 0 HB3 GLU A 73 9.518 -5.029 13.273 1.00 0.00 H new ATOM 0 HG2 GLU A 73 7.105 -4.231 13.169 1.00 0.00 H new ATOM 0 HG3 GLU A 73 7.409 -3.643 11.547 1.00 0.00 H new ATOM 1014 N ARG A 74 11.274 -1.977 12.068 1.00 0.00 N ATOM 1015 CA ARG A 74 12.661 -1.591 11.881 1.00 0.00 C ATOM 1016 C ARG A 74 13.034 -0.441 12.805 1.00 0.00 C ATOM 1017 O ARG A 74 14.145 -0.396 13.333 1.00 0.00 O ATOM 1018 CB ARG A 74 12.905 -1.178 10.432 1.00 0.00 C ATOM 1019 CG ARG A 74 12.782 -2.404 9.530 1.00 0.00 C ATOM 1020 CD ARG A 74 13.112 -2.005 8.092 1.00 0.00 C ATOM 1021 NE ARG A 74 12.986 -3.156 7.205 1.00 0.00 N ATOM 1022 CZ ARG A 74 13.532 -3.155 5.993 1.00 0.00 C ATOM 1023 NH1 ARG A 74 14.191 -2.109 5.574 1.00 0.00 N ATOM 1024 NH2 ARG A 74 13.410 -4.200 5.221 1.00 0.00 N ATOM 0 H ARG A 74 10.672 -1.820 11.260 1.00 0.00 H new ATOM 0 HA ARG A 74 13.284 -2.452 12.123 1.00 0.00 H new ATOM 0 HB2 ARG A 74 12.184 -0.418 10.132 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.896 -0.735 10.330 1.00 0.00 H new ATOM 0 HG2 ARG A 74 13.460 -3.188 9.867 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.772 -2.811 9.585 1.00 0.00 H new ATOM 0 HD2 ARG A 74 12.441 -1.210 7.765 1.00 0.00 H new ATOM 0 HD3 ARG A 74 14.126 -1.608 8.041 1.00 0.00 H new ATOM 0 HE ARG A 74 12.469 -3.977 7.521 1.00 0.00 H new ATOM 0 HH11 ARG A 74 14.287 -1.292 6.177 1.00 0.00 H new ATOM 0 HH12 ARG A 74 14.610 -2.109 4.644 1.00 0.00 H new ATOM 0 HH21 ARG A 74 12.896 -5.018 5.547 1.00 0.00 H new ATOM 0 HH22 ARG A 74 13.829 -4.199 4.291 1.00 0.00 H new