USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=13 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 Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0484 K(o=-0.048,f=-1.4!) USER MOD Single : A 22 MET CE :methyl 163:sc= 0 (180deg=-0.0556) USER MOD Single : A 23 LYS NZ :NH3+ -128:sc= -1.41! (180deg=-3.29!) USER MOD Single : A 26 LYS NZ :NH3+ 158:sc= -0.0329 (180deg=-0.522) USER MOD Single : A 31 ASN :FLIP amide:sc= -1.73! C(o=-4.1!,f=-1.7!) USER MOD Single : A 34 LYS NZ :NH3+ -112:sc= 0.825 (180deg=-0.383) 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= -0.0811 USER MOD Single : A 41 GLN : amide:sc= -10.9! C(o=-11!,f=-13!) USER MOD Single : A 45 ASN : amide:sc= -0.0137 K(o=-0.014,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.00161 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 -140:sc= -0.11 (180deg=-1.1) USER MOD Single : A 70 SER OG : rot 63:sc= 0.932 USER MOD Single : A 71 SER OG : rot 90:sc= -0.687 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 0.941 4.390 -12.633 1.00 0.00 N ATOM 39 CA LEU A 16 2.369 4.555 -12.426 1.00 0.00 C ATOM 40 C LEU A 16 3.156 3.534 -13.237 1.00 0.00 C ATOM 41 O LEU A 16 2.581 2.697 -13.933 1.00 0.00 O ATOM 42 CB LEU A 16 2.700 4.403 -10.943 1.00 0.00 C ATOM 43 CG LEU A 16 2.335 5.681 -10.183 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.635 5.481 -8.701 1.00 0.00 C ATOM 45 CD2 LEU A 16 3.165 6.860 -10.695 1.00 0.00 C ATOM 0 HA LEU A 16 2.651 5.553 -12.761 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.155 3.556 -10.527 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.762 4.190 -10.820 1.00 0.00 H new ATOM 0 HG LEU A 16 1.277 5.892 -10.335 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.378 6.387 -8.152 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.046 4.646 -8.320 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.696 5.266 -8.570 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.894 7.761 -10.145 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.224 6.650 -10.548 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.968 7.010 -11.757 1.00 0.00 H new ATOM 57 N THR A 17 4.478 3.619 -13.145 1.00 0.00 N ATOM 58 CA THR A 17 5.347 2.706 -13.876 1.00 0.00 C ATOM 59 C THR A 17 5.377 1.340 -13.197 1.00 0.00 C ATOM 60 O THR A 17 4.431 0.957 -12.509 1.00 0.00 O ATOM 61 CB THR A 17 6.766 3.278 -13.953 1.00 0.00 C ATOM 62 OG1 THR A 17 7.304 3.392 -12.642 1.00 0.00 O ATOM 63 CG2 THR A 17 6.729 4.657 -14.613 1.00 0.00 C ATOM 0 H THR A 17 4.969 4.307 -12.574 1.00 0.00 H new ATOM 0 HA THR A 17 4.953 2.588 -14.886 1.00 0.00 H new ATOM 0 HB THR A 17 7.393 2.611 -14.545 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.212 3.756 -12.692 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.740 5.062 -14.667 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.320 4.568 -15.619 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.101 5.326 -14.024 1.00 0.00 H new ATOM 71 N GLN A 18 6.467 0.612 -13.398 1.00 0.00 N ATOM 72 CA GLN A 18 6.610 -0.708 -12.805 1.00 0.00 C ATOM 73 C GLN A 18 6.501 -0.618 -11.289 1.00 0.00 C ATOM 74 O GLN A 18 6.103 -1.578 -10.629 1.00 0.00 O ATOM 75 CB GLN A 18 7.964 -1.309 -13.189 1.00 0.00 C ATOM 76 CG GLN A 18 9.089 -0.442 -12.619 1.00 0.00 C ATOM 77 CD GLN A 18 10.444 -1.010 -13.026 1.00 0.00 C ATOM 78 OE1 GLN A 18 10.526 -1.826 -13.944 1.00 0.00 O ATOM 79 NE2 GLN A 18 11.520 -0.626 -12.394 1.00 0.00 N ATOM 0 H GLN A 18 7.261 0.912 -13.964 1.00 0.00 H new ATOM 0 HA GLN A 18 5.812 -1.349 -13.181 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.044 -2.326 -12.805 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.052 -1.370 -14.274 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.990 0.581 -12.983 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.014 -0.403 -11.532 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.451 0.050 -11.634 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.430 -1.002 -12.661 1.00 0.00 H new ATOM 88 N GLY A 19 6.861 0.538 -10.739 1.00 0.00 N ATOM 89 CA GLY A 19 6.798 0.729 -9.300 1.00 0.00 C ATOM 90 C GLY A 19 7.259 2.128 -8.905 1.00 0.00 C ATOM 91 O GLY A 19 8.094 2.283 -8.021 1.00 0.00 O ATOM 0 H GLY A 19 7.195 1.346 -11.264 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.777 0.569 -8.954 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.422 -0.015 -8.805 1.00 0.00 H new ATOM 95 N GLU A 20 6.709 3.141 -9.565 1.00 0.00 N ATOM 96 CA GLU A 20 7.074 4.519 -9.279 1.00 0.00 C ATOM 97 C GLU A 20 6.845 4.850 -7.809 1.00 0.00 C ATOM 98 O GLU A 20 7.408 5.809 -7.283 1.00 0.00 O ATOM 99 CB GLU A 20 6.247 5.453 -10.154 1.00 0.00 C ATOM 100 CG GLU A 20 7.172 6.476 -10.791 1.00 0.00 C ATOM 101 CD GLU A 20 6.375 7.445 -11.655 1.00 0.00 C ATOM 102 OE1 GLU A 20 6.568 7.431 -12.859 1.00 0.00 O ATOM 103 OE2 GLU A 20 5.585 8.191 -11.099 1.00 0.00 O ATOM 0 H GLU A 20 6.010 3.032 -10.300 1.00 0.00 H new ATOM 0 HA GLU A 20 8.134 4.651 -9.496 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.725 4.885 -10.924 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.485 5.954 -9.556 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.707 7.025 -10.016 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.922 5.969 -11.398 1.00 0.00 H new ATOM 110 N LEU A 21 6.017 4.050 -7.151 1.00 0.00 N ATOM 111 CA LEU A 21 5.726 4.272 -5.744 1.00 0.00 C ATOM 112 C LEU A 21 6.345 3.175 -4.869 1.00 0.00 C ATOM 113 O LEU A 21 6.587 3.382 -3.678 1.00 0.00 O ATOM 114 CB LEU A 21 4.210 4.327 -5.532 1.00 0.00 C ATOM 115 CG LEU A 21 3.610 2.921 -5.669 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.209 2.371 -4.296 1.00 0.00 C ATOM 117 CD2 LEU A 21 2.369 2.984 -6.551 1.00 0.00 C ATOM 0 H LEU A 21 5.540 3.249 -7.565 1.00 0.00 H new ATOM 0 HA LEU A 21 6.167 5.224 -5.448 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.987 4.732 -4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.756 4.998 -6.262 1.00 0.00 H new ATOM 0 HG LEU A 21 4.360 2.266 -6.114 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.786 1.373 -4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.088 2.319 -3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.467 3.029 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.942 1.986 -6.649 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.635 3.650 -6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.642 3.361 -7.537 1.00 0.00 H new ATOM 129 N MET A 22 6.595 2.010 -5.469 1.00 0.00 N ATOM 130 CA MET A 22 7.177 0.882 -4.739 1.00 0.00 C ATOM 131 C MET A 22 8.600 1.175 -4.302 1.00 0.00 C ATOM 132 O MET A 22 8.960 0.953 -3.148 1.00 0.00 O ATOM 133 CB MET A 22 7.151 -0.379 -5.630 1.00 0.00 C ATOM 134 CG MET A 22 8.515 -1.080 -5.618 1.00 0.00 C ATOM 135 SD MET A 22 8.405 -2.663 -6.485 1.00 0.00 S ATOM 136 CE MET A 22 10.158 -3.093 -6.351 1.00 0.00 C ATOM 0 H MET A 22 6.405 1.823 -6.454 1.00 0.00 H new ATOM 0 HA MET A 22 6.581 0.715 -3.842 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.381 -1.065 -5.276 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.887 -0.103 -6.651 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.263 -0.446 -6.095 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.841 -1.241 -4.591 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.287 -4.158 -6.546 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.730 -2.519 -7.079 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.514 -2.862 -5.347 1.00 0.00 H new ATOM 146 N LYS A 23 9.407 1.651 -5.227 1.00 0.00 N ATOM 147 CA LYS A 23 10.797 1.934 -4.922 1.00 0.00 C ATOM 148 C LYS A 23 10.969 3.366 -4.442 1.00 0.00 C ATOM 149 O LYS A 23 12.065 3.920 -4.499 1.00 0.00 O ATOM 150 CB LYS A 23 11.661 1.665 -6.156 1.00 0.00 C ATOM 151 CG LYS A 23 11.134 2.465 -7.353 1.00 0.00 C ATOM 152 CD LYS A 23 11.202 1.617 -8.625 1.00 0.00 C ATOM 153 CE LYS A 23 11.251 2.542 -9.845 1.00 0.00 C ATOM 154 NZ LYS A 23 10.043 3.412 -9.857 1.00 0.00 N ATOM 0 H LYS A 23 9.130 1.849 -6.188 1.00 0.00 H new ATOM 0 HA LYS A 23 11.120 1.276 -4.115 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.696 1.940 -5.952 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.654 0.600 -6.389 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.106 2.775 -7.168 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.723 3.373 -7.481 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.084 0.977 -8.603 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.334 0.961 -8.686 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.153 3.154 -9.815 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.297 1.952 -10.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.578 3.347 -10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.383 3.100 -9.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.323 4.398 -9.679 1.00 0.00 H new ATOM 168 N LEU A 24 9.876 3.962 -3.976 1.00 0.00 N ATOM 169 CA LEU A 24 9.909 5.331 -3.487 1.00 0.00 C ATOM 170 C LEU A 24 9.410 5.396 -2.058 1.00 0.00 C ATOM 171 O LEU A 24 9.862 6.228 -1.272 1.00 0.00 O ATOM 172 CB LEU A 24 9.007 6.212 -4.342 1.00 0.00 C ATOM 173 CG LEU A 24 9.700 6.609 -5.649 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.981 7.377 -5.345 1.00 0.00 C ATOM 175 CD2 LEU A 24 10.046 5.360 -6.443 1.00 0.00 C ATOM 0 H LEU A 24 8.959 3.517 -3.928 1.00 0.00 H new ATOM 0 HA LEU A 24 10.940 5.681 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.081 5.682 -4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.735 7.108 -3.784 1.00 0.00 H new ATOM 0 HG LEU A 24 9.027 7.240 -6.229 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.468 7.656 -6.279 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.740 8.277 -4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.652 6.748 -4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.539 5.645 -7.373 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.714 4.729 -5.856 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.133 4.809 -6.670 1.00 0.00 H new ATOM 187 N ILE A 25 8.461 4.531 -1.725 1.00 0.00 N ATOM 188 CA ILE A 25 7.908 4.538 -0.380 1.00 0.00 C ATOM 189 C ILE A 25 9.008 4.342 0.652 1.00 0.00 C ATOM 190 O ILE A 25 9.093 5.078 1.637 1.00 0.00 O ATOM 191 CB ILE A 25 6.872 3.418 -0.228 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.329 2.166 -0.990 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.528 3.882 -0.790 1.00 0.00 C ATOM 194 CD1 ILE A 25 7.246 0.944 -0.074 1.00 0.00 C ATOM 0 H ILE A 25 8.066 3.831 -2.353 1.00 0.00 H new ATOM 0 HA ILE A 25 7.430 5.504 -0.215 1.00 0.00 H new ATOM 0 HB ILE A 25 6.768 3.178 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.703 2.016 -1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.351 2.298 -1.345 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.793 3.084 -0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.190 4.763 -0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.641 4.129 -1.846 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.571 0.058 -0.619 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.890 1.094 0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.217 0.808 0.259 1.00 0.00 H new ATOM 206 N LYS A 26 9.853 3.353 0.416 1.00 0.00 N ATOM 207 CA LYS A 26 10.943 3.065 1.342 1.00 0.00 C ATOM 208 C LYS A 26 12.149 3.951 1.067 1.00 0.00 C ATOM 209 O LYS A 26 12.973 4.183 1.943 1.00 0.00 O ATOM 210 CB LYS A 26 11.343 1.593 1.240 1.00 0.00 C ATOM 211 CG LYS A 26 11.818 1.285 -0.179 1.00 0.00 C ATOM 212 CD LYS A 26 13.311 0.958 -0.160 1.00 0.00 C ATOM 213 CE LYS A 26 13.788 0.665 -1.584 1.00 0.00 C ATOM 214 NZ LYS A 26 13.714 1.911 -2.400 1.00 0.00 N ATOM 0 H LYS A 26 9.810 2.740 -0.398 1.00 0.00 H new ATOM 0 HA LYS A 26 10.591 3.275 2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.135 1.371 1.955 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.495 0.957 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 26 11.256 0.445 -0.587 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.631 2.139 -0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.872 1.794 0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.497 0.097 0.482 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.811 0.290 -1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.171 -0.113 -2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.357 1.832 -3.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 12.740 2.046 -2.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 13.993 2.725 -1.816 1.00 0.00 H new ATOM 228 N GLU A 27 12.231 4.444 -0.153 1.00 0.00 N ATOM 229 CA GLU A 27 13.327 5.312 -0.555 1.00 0.00 C ATOM 230 C GLU A 27 13.195 6.672 0.098 1.00 0.00 C ATOM 231 O GLU A 27 14.186 7.282 0.487 1.00 0.00 O ATOM 232 CB GLU A 27 13.327 5.476 -2.072 1.00 0.00 C ATOM 233 CG GLU A 27 14.759 5.387 -2.601 1.00 0.00 C ATOM 234 CD GLU A 27 15.576 6.568 -2.090 1.00 0.00 C ATOM 235 OE1 GLU A 27 15.026 7.656 -2.013 1.00 0.00 O ATOM 236 OE2 GLU A 27 16.740 6.370 -1.782 1.00 0.00 O ATOM 0 H GLU A 27 11.549 4.259 -0.889 1.00 0.00 H new ATOM 0 HA GLU A 27 14.264 4.856 -0.235 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.711 4.703 -2.531 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.888 6.436 -2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.217 4.451 -2.280 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.754 5.382 -3.691 1.00 0.00 H new ATOM 243 N ILE A 28 11.965 7.147 0.211 1.00 0.00 N ATOM 244 CA ILE A 28 11.725 8.441 0.817 1.00 0.00 C ATOM 245 C ILE A 28 11.524 8.288 2.318 1.00 0.00 C ATOM 246 O ILE A 28 11.998 9.104 3.102 1.00 0.00 O ATOM 247 CB ILE A 28 10.506 9.111 0.184 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.273 8.228 0.372 1.00 0.00 C ATOM 249 CG2 ILE A 28 10.753 9.314 -1.311 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.340 8.881 1.389 1.00 0.00 C ATOM 0 H ILE A 28 11.127 6.660 -0.106 1.00 0.00 H new ATOM 0 HA ILE A 28 12.595 9.073 0.642 1.00 0.00 H new ATOM 0 HB ILE A 28 10.340 10.075 0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.758 8.095 -0.579 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.569 7.237 0.716 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.883 9.792 -1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.629 9.947 -1.452 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.923 8.348 -1.786 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.458 8.256 1.528 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.860 8.992 2.341 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.035 9.862 1.026 1.00 0.00 H new ATOM 262 N VAL A 29 10.830 7.228 2.717 1.00 0.00 N ATOM 263 CA VAL A 29 10.591 6.987 4.126 1.00 0.00 C ATOM 264 C VAL A 29 11.907 6.737 4.853 1.00 0.00 C ATOM 265 O VAL A 29 12.112 7.224 5.964 1.00 0.00 O ATOM 266 CB VAL A 29 9.667 5.781 4.307 1.00 0.00 C ATOM 267 CG1 VAL A 29 9.589 5.416 5.788 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.266 6.129 3.796 1.00 0.00 C ATOM 0 H VAL A 29 10.429 6.532 2.089 1.00 0.00 H new ATOM 0 HA VAL A 29 10.114 7.871 4.550 1.00 0.00 H new ATOM 0 HB VAL A 29 10.061 4.935 3.743 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.931 4.557 5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.585 5.168 6.155 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.195 6.262 6.351 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.608 5.270 3.925 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.873 6.975 4.360 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.319 6.390 2.739 1.00 0.00 H new ATOM 278 N GLU A 30 12.794 5.966 4.231 1.00 0.00 N ATOM 279 CA GLU A 30 14.074 5.659 4.861 1.00 0.00 C ATOM 280 C GLU A 30 15.047 6.824 4.710 1.00 0.00 C ATOM 281 O GLU A 30 16.161 6.787 5.235 1.00 0.00 O ATOM 282 CB GLU A 30 14.676 4.394 4.246 1.00 0.00 C ATOM 283 CG GLU A 30 13.728 3.215 4.486 1.00 0.00 C ATOM 284 CD GLU A 30 13.631 2.915 5.980 1.00 0.00 C ATOM 285 OE1 GLU A 30 12.676 2.265 6.372 1.00 0.00 O ATOM 286 OE2 GLU A 30 14.516 3.334 6.707 1.00 0.00 O ATOM 0 H GLU A 30 12.655 5.550 3.310 1.00 0.00 H new ATOM 0 HA GLU A 30 13.898 5.491 5.924 1.00 0.00 H new ATOM 0 HB2 GLU A 30 14.836 4.536 3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 30 15.650 4.188 4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 30 12.740 3.446 4.089 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.088 2.335 3.953 1.00 0.00 H new ATOM 293 N ASN A 31 14.626 7.849 3.981 1.00 0.00 N ATOM 294 CA ASN A 31 15.464 9.007 3.754 1.00 0.00 C ATOM 295 C ASN A 31 14.965 10.214 4.547 1.00 0.00 C ATOM 296 O ASN A 31 15.647 11.237 4.641 1.00 0.00 O ATOM 297 CB ASN A 31 15.469 9.323 2.262 1.00 0.00 C ATOM 298 CG ASN A 31 16.538 10.353 1.977 1.00 0.00 C ATOM 299 OD1 ASN A 31 17.264 10.770 2.966 1.00 0.00 O flip ATOM 300 ND2 ASN A 31 16.713 10.785 0.838 1.00 0.00 N flip ATOM 0 H ASN A 31 13.708 7.897 3.539 1.00 0.00 H new ATOM 0 HA ASN A 31 16.476 8.786 4.093 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.657 8.417 1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.493 9.699 1.954 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.133 10.447 0.070 1.00 0.00 H new ATOM 0 HD22 ASN A 31 17.438 11.481 0.662 1.00 0.00 H new ATOM 307 N GLU A 32 13.773 10.086 5.117 1.00 0.00 N ATOM 308 CA GLU A 32 13.190 11.166 5.903 1.00 0.00 C ATOM 309 C GLU A 32 13.539 11.020 7.371 1.00 0.00 C ATOM 310 O GLU A 32 14.663 11.306 7.781 1.00 0.00 O ATOM 311 CB GLU A 32 11.673 11.163 5.735 1.00 0.00 C ATOM 312 CG GLU A 32 11.296 11.783 4.390 1.00 0.00 C ATOM 313 CD GLU A 32 11.619 13.274 4.399 1.00 0.00 C ATOM 314 OE1 GLU A 32 11.713 13.832 5.480 1.00 0.00 O ATOM 315 OE2 GLU A 32 11.751 13.838 3.326 1.00 0.00 O ATOM 0 H GLU A 32 13.194 9.249 5.050 1.00 0.00 H new ATOM 0 HA GLU A 32 13.599 12.110 5.544 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.294 10.143 5.794 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.208 11.723 6.546 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.841 11.288 3.586 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.234 11.633 4.195 1.00 0.00 H new ATOM 322 N ASP A 33 12.571 10.582 8.160 1.00 0.00 N ATOM 323 CA ASP A 33 12.797 10.415 9.579 1.00 0.00 C ATOM 324 C ASP A 33 12.732 8.946 9.962 1.00 0.00 C ATOM 325 O ASP A 33 11.652 8.372 10.095 1.00 0.00 O ATOM 326 CB ASP A 33 11.754 11.199 10.371 1.00 0.00 C ATOM 327 CG ASP A 33 12.003 12.698 10.232 1.00 0.00 C ATOM 328 OD1 ASP A 33 13.025 13.061 9.674 1.00 0.00 O ATOM 329 OD2 ASP A 33 11.166 13.460 10.686 1.00 0.00 O ATOM 0 H ASP A 33 11.633 10.339 7.843 1.00 0.00 H new ATOM 0 HA ASP A 33 13.791 10.795 9.816 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.754 10.954 10.012 1.00 0.00 H new ATOM 0 HB3 ASP A 33 11.794 10.912 11.422 1.00 0.00 H new ATOM 334 N LYS A 34 13.899 8.349 10.144 1.00 0.00 N ATOM 335 CA LYS A 34 13.979 6.942 10.522 1.00 0.00 C ATOM 336 C LYS A 34 13.314 6.714 11.879 1.00 0.00 C ATOM 337 O LYS A 34 12.663 5.692 12.100 1.00 0.00 O ATOM 338 CB LYS A 34 15.440 6.493 10.587 1.00 0.00 C ATOM 339 CG LYS A 34 16.039 6.485 9.179 1.00 0.00 C ATOM 340 CD LYS A 34 17.495 6.018 9.244 1.00 0.00 C ATOM 341 CE LYS A 34 18.070 5.939 7.828 1.00 0.00 C ATOM 342 NZ LYS A 34 18.144 7.310 7.247 1.00 0.00 N ATOM 0 H LYS A 34 14.802 8.812 10.037 1.00 0.00 H new ATOM 0 HA LYS A 34 13.456 6.355 9.767 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.009 7.164 11.231 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.506 5.498 11.026 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.463 5.824 8.531 1.00 0.00 H new ATOM 0 HG3 LYS A 34 15.986 7.483 8.744 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.083 6.709 9.849 1.00 0.00 H new ATOM 0 HD3 LYS A 34 17.554 5.042 9.727 1.00 0.00 H new ATOM 0 HE2 LYS A 34 19.062 5.488 7.851 1.00 0.00 H new ATOM 0 HE3 LYS A 34 17.444 5.301 7.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 17.462 7.394 6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 17.918 8.011 7.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 19.104 7.483 6.887 1.00 0.00 H new ATOM 356 N ARG A 35 13.492 7.671 12.786 1.00 0.00 N ATOM 357 CA ARG A 35 12.917 7.575 14.128 1.00 0.00 C ATOM 358 C ARG A 35 11.417 7.818 14.079 1.00 0.00 C ATOM 359 O ARG A 35 10.721 7.692 15.087 1.00 0.00 O ATOM 360 CB ARG A 35 13.565 8.610 15.052 1.00 0.00 C ATOM 361 CG ARG A 35 15.088 8.573 14.891 1.00 0.00 C ATOM 362 CD ARG A 35 15.598 7.144 15.083 1.00 0.00 C ATOM 363 NE ARG A 35 17.057 7.133 15.142 1.00 0.00 N ATOM 364 CZ ARG A 35 17.802 6.701 14.123 1.00 0.00 C ATOM 365 NH1 ARG A 35 17.246 6.297 13.010 1.00 0.00 N ATOM 366 NH2 ARG A 35 19.101 6.689 14.234 1.00 0.00 N ATOM 0 H ARG A 35 14.029 8.522 12.618 1.00 0.00 H new ATOM 0 HA ARG A 35 13.107 6.573 14.513 1.00 0.00 H new ATOM 0 HB2 ARG A 35 13.190 9.606 14.816 1.00 0.00 H new ATOM 0 HB3 ARG A 35 13.295 8.405 16.088 1.00 0.00 H new ATOM 0 HG2 ARG A 35 15.367 8.938 13.902 1.00 0.00 H new ATOM 0 HG3 ARG A 35 15.555 9.236 15.619 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.186 6.723 16.001 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.255 6.514 14.262 1.00 0.00 H new ATOM 0 HE ARG A 35 17.520 7.466 15.988 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.231 6.310 12.913 1.00 0.00 H new ATOM 0 HH12 ARG A 35 17.828 5.969 12.239 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.542 7.009 15.096 1.00 0.00 H new ATOM 0 HH22 ARG A 35 19.676 6.360 13.459 1.00 0.00 H new ATOM 380 N LYS A 36 10.929 8.171 12.902 1.00 0.00 N ATOM 381 CA LYS A 36 9.511 8.440 12.721 1.00 0.00 C ATOM 382 C LYS A 36 9.016 7.857 11.398 1.00 0.00 C ATOM 383 O LYS A 36 8.949 8.564 10.391 1.00 0.00 O ATOM 384 CB LYS A 36 9.263 9.948 12.745 1.00 0.00 C ATOM 385 CG LYS A 36 10.115 10.583 13.844 1.00 0.00 C ATOM 386 CD LYS A 36 9.696 12.040 14.040 1.00 0.00 C ATOM 387 CE LYS A 36 10.237 12.545 15.376 1.00 0.00 C ATOM 388 NZ LYS A 36 9.225 12.304 16.444 1.00 0.00 N ATOM 0 H LYS A 36 11.492 8.278 12.058 1.00 0.00 H new ATOM 0 HA LYS A 36 8.962 7.968 13.536 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.512 10.385 11.778 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.207 10.152 12.924 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.995 10.031 14.776 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.170 10.530 13.576 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.079 12.653 13.224 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.609 12.124 14.019 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.168 12.034 15.620 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.465 13.609 15.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.592 12.648 17.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.347 12.811 16.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.028 11.285 16.512 1.00 0.00 H new ATOM 402 N PRO A 37 8.683 6.587 11.372 1.00 0.00 N ATOM 403 CA PRO A 37 8.199 5.907 10.136 1.00 0.00 C ATOM 404 C PRO A 37 6.790 6.352 9.743 1.00 0.00 C ATOM 405 O PRO A 37 5.992 6.745 10.593 1.00 0.00 O ATOM 406 CB PRO A 37 8.251 4.421 10.499 1.00 0.00 C ATOM 407 CG PRO A 37 8.078 4.382 11.977 1.00 0.00 C ATOM 408 CD PRO A 37 8.729 5.658 12.517 1.00 0.00 C ATOM 0 HA PRO A 37 8.806 6.148 9.264 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.462 3.863 9.994 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.199 3.974 10.200 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.022 4.341 12.244 1.00 0.00 H new ATOM 0 HG3 PRO A 37 8.549 3.495 12.401 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.185 6.053 13.375 1.00 0.00 H new ATOM 0 HD3 PRO A 37 9.753 5.477 12.845 1.00 0.00 H new ATOM 416 N TYR A 38 6.500 6.298 8.446 1.00 0.00 N ATOM 417 CA TYR A 38 5.193 6.705 7.938 1.00 0.00 C ATOM 418 C TYR A 38 4.247 5.512 7.889 1.00 0.00 C ATOM 419 O TYR A 38 4.675 4.363 8.015 1.00 0.00 O ATOM 420 CB TYR A 38 5.339 7.297 6.534 1.00 0.00 C ATOM 421 CG TYR A 38 6.199 8.533 6.605 1.00 0.00 C ATOM 422 CD1 TYR A 38 7.588 8.400 6.655 1.00 0.00 C ATOM 423 CD2 TYR A 38 5.616 9.808 6.609 1.00 0.00 C ATOM 424 CE1 TYR A 38 8.401 9.532 6.716 1.00 0.00 C ATOM 425 CE2 TYR A 38 6.431 10.947 6.670 1.00 0.00 C ATOM 426 CZ TYR A 38 7.825 10.808 6.724 1.00 0.00 C ATOM 427 OH TYR A 38 8.627 11.929 6.786 1.00 0.00 O ATOM 0 H TYR A 38 7.151 5.977 7.729 1.00 0.00 H new ATOM 0 HA TYR A 38 4.781 7.458 8.609 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.788 6.565 5.862 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.359 7.544 6.127 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.035 7.417 6.646 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.542 9.912 6.565 1.00 0.00 H new ATOM 0 HE1 TYR A 38 9.475 9.424 6.757 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.985 11.931 6.675 1.00 0.00 H new ATOM 0 HH TYR A 38 8.066 12.733 6.782 1.00 0.00 H new ATOM 437 N SER A 39 2.964 5.793 7.699 1.00 0.00 N ATOM 438 CA SER A 39 1.961 4.741 7.624 1.00 0.00 C ATOM 439 C SER A 39 1.269 4.799 6.280 1.00 0.00 C ATOM 440 O SER A 39 0.989 5.886 5.781 1.00 0.00 O ATOM 441 CB SER A 39 0.935 4.903 8.739 1.00 0.00 C ATOM 442 OG SER A 39 0.239 6.128 8.558 1.00 0.00 O ATOM 0 H SER A 39 2.595 6.738 7.594 1.00 0.00 H new ATOM 0 HA SER A 39 2.453 3.775 7.741 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.235 4.068 8.729 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.430 4.892 9.710 1.00 0.00 H new ATOM 0 HG SER A 39 -0.424 6.236 9.272 1.00 0.00 H new ATOM 448 N ASP A 40 1.007 3.622 5.706 1.00 0.00 N ATOM 449 CA ASP A 40 0.361 3.527 4.407 1.00 0.00 C ATOM 450 C ASP A 40 -0.433 4.778 4.106 1.00 0.00 C ATOM 451 O ASP A 40 -0.331 5.342 3.023 1.00 0.00 O ATOM 452 CB ASP A 40 -0.559 2.310 4.369 1.00 0.00 C ATOM 453 CG ASP A 40 -1.536 2.363 5.538 1.00 0.00 C ATOM 454 OD1 ASP A 40 -1.265 3.093 6.477 1.00 0.00 O ATOM 455 OD2 ASP A 40 -2.541 1.672 5.477 1.00 0.00 O ATOM 0 H ASP A 40 1.236 2.722 6.127 1.00 0.00 H new ATOM 0 HA ASP A 40 1.136 3.419 3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.106 2.286 3.427 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.031 1.395 4.418 1.00 0.00 H new ATOM 460 N GLN A 41 -1.212 5.223 5.062 1.00 0.00 N ATOM 461 CA GLN A 41 -1.996 6.409 4.868 1.00 0.00 C ATOM 462 C GLN A 41 -1.097 7.603 4.636 1.00 0.00 C ATOM 463 O GLN A 41 -1.090 8.194 3.562 1.00 0.00 O ATOM 464 CB GLN A 41 -2.812 6.623 6.118 1.00 0.00 C ATOM 465 CG GLN A 41 -3.510 7.970 6.074 1.00 0.00 C ATOM 466 CD GLN A 41 -2.561 9.117 6.408 1.00 0.00 C ATOM 467 OE1 GLN A 41 -2.019 9.173 7.509 1.00 0.00 O ATOM 468 NE2 GLN A 41 -2.344 10.050 5.522 1.00 0.00 N ATOM 0 H GLN A 41 -1.317 4.782 5.976 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.641 6.296 3.996 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.550 5.827 6.218 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.166 6.570 6.994 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.933 8.127 5.082 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.342 7.971 6.779 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.795 10.001 4.609 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.723 10.828 5.743 1.00 0.00 H new ATOM 477 N GLU A 42 -0.360 7.959 5.670 1.00 0.00 N ATOM 478 CA GLU A 42 0.530 9.106 5.599 1.00 0.00 C ATOM 479 C GLU A 42 1.337 9.104 4.305 1.00 0.00 C ATOM 480 O GLU A 42 1.325 10.081 3.553 1.00 0.00 O ATOM 481 CB GLU A 42 1.499 9.100 6.782 1.00 0.00 C ATOM 482 CG GLU A 42 0.750 9.336 8.096 1.00 0.00 C ATOM 483 CD GLU A 42 1.732 9.307 9.265 1.00 0.00 C ATOM 484 OE1 GLU A 42 2.903 9.069 9.022 1.00 0.00 O ATOM 485 OE2 GLU A 42 1.298 9.531 10.383 1.00 0.00 O ATOM 0 H GLU A 42 -0.358 7.474 6.567 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.091 10.002 5.628 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.024 8.146 6.823 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.254 9.874 6.644 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.236 10.297 8.065 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.014 8.571 8.232 1.00 0.00 H new ATOM 492 N ILE A 43 2.031 8.004 4.058 1.00 0.00 N ATOM 493 CA ILE A 43 2.852 7.874 2.853 1.00 0.00 C ATOM 494 C ILE A 43 2.007 8.110 1.618 1.00 0.00 C ATOM 495 O ILE A 43 2.456 8.730 0.666 1.00 0.00 O ATOM 496 CB ILE A 43 3.498 6.485 2.770 1.00 0.00 C ATOM 497 CG1 ILE A 43 2.950 5.616 3.895 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.019 6.620 2.906 1.00 0.00 C ATOM 499 CD1 ILE A 43 3.533 4.209 3.832 1.00 0.00 C ATOM 0 H ILE A 43 2.046 7.188 4.670 1.00 0.00 H new ATOM 0 HA ILE A 43 3.642 8.623 2.905 1.00 0.00 H new ATOM 0 HB ILE A 43 3.268 6.024 1.810 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.187 6.069 4.858 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.863 5.567 3.825 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.479 5.633 2.847 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.402 7.247 2.101 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.259 7.075 3.867 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.125 3.609 4.646 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.273 3.750 2.878 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.618 4.260 3.927 1.00 0.00 H new ATOM 511 N ALA A 44 0.779 7.624 1.648 1.00 0.00 N ATOM 512 CA ALA A 44 -0.125 7.805 0.509 1.00 0.00 C ATOM 513 C ALA A 44 -0.463 9.279 0.332 1.00 0.00 C ATOM 514 O ALA A 44 -0.695 9.743 -0.784 1.00 0.00 O ATOM 515 CB ALA A 44 -1.416 7.008 0.716 1.00 0.00 C ATOM 0 H ALA A 44 0.382 7.107 2.433 1.00 0.00 H new ATOM 0 HA ALA A 44 0.379 7.441 -0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.075 7.154 -0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.178 5.949 0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.915 7.353 1.622 1.00 0.00 H new ATOM 521 N ASN A 45 -0.512 10.004 1.443 1.00 0.00 N ATOM 522 CA ASN A 45 -0.847 11.426 1.397 1.00 0.00 C ATOM 523 C ASN A 45 0.286 12.248 0.802 1.00 0.00 C ATOM 524 O ASN A 45 0.077 13.049 -0.103 1.00 0.00 O ATOM 525 CB ASN A 45 -1.165 11.934 2.801 1.00 0.00 C ATOM 526 CG ASN A 45 -1.483 13.427 2.759 1.00 0.00 C ATOM 527 OD1 ASN A 45 -2.097 13.904 1.804 1.00 0.00 O ATOM 528 ND2 ASN A 45 -1.108 14.196 3.745 1.00 0.00 N ATOM 0 H ASN A 45 -0.327 9.639 2.377 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.722 11.540 0.757 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.013 11.385 3.212 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.318 11.753 3.462 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.324 15.193 3.725 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.600 13.800 4.536 1.00 0.00 H new ATOM 535 N ILE A 46 1.482 12.046 1.317 1.00 0.00 N ATOM 536 CA ILE A 46 2.644 12.776 0.828 1.00 0.00 C ATOM 537 C ILE A 46 2.935 12.407 -0.624 1.00 0.00 C ATOM 538 O ILE A 46 3.303 13.253 -1.428 1.00 0.00 O ATOM 539 CB ILE A 46 3.850 12.470 1.705 1.00 0.00 C ATOM 540 CG1 ILE A 46 3.495 12.758 3.161 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.024 13.353 1.300 1.00 0.00 C ATOM 542 CD1 ILE A 46 3.927 11.575 4.011 1.00 0.00 C ATOM 0 H ILE A 46 1.679 11.387 2.070 1.00 0.00 H new ATOM 0 HA ILE A 46 2.434 13.845 0.873 1.00 0.00 H new ATOM 0 HB ILE A 46 4.125 11.422 1.584 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.992 13.667 3.498 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.423 12.925 3.263 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.883 13.128 1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.280 13.162 0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.749 14.401 1.420 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.679 11.767 5.055 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.409 10.677 3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.003 11.431 3.914 1.00 0.00 H new ATOM 554 N LEU A 47 2.759 11.132 -0.944 1.00 0.00 N ATOM 555 CA LEU A 47 2.998 10.631 -2.294 1.00 0.00 C ATOM 556 C LEU A 47 2.070 11.305 -3.292 1.00 0.00 C ATOM 557 O LEU A 47 2.436 11.538 -4.445 1.00 0.00 O ATOM 558 CB LEU A 47 2.788 9.116 -2.321 1.00 0.00 C ATOM 559 CG LEU A 47 4.124 8.383 -2.105 1.00 0.00 C ATOM 560 CD1 LEU A 47 4.955 9.044 -1.001 1.00 0.00 C ATOM 561 CD2 LEU A 47 3.847 6.929 -1.721 1.00 0.00 C ATOM 0 H LEU A 47 2.449 10.420 -0.283 1.00 0.00 H new ATOM 0 HA LEU A 47 4.025 10.861 -2.577 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.078 8.827 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.354 8.820 -3.276 1.00 0.00 H new ATOM 0 HG LEU A 47 4.691 8.431 -3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.891 8.500 -0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.169 10.077 -1.276 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.397 9.026 -0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.791 6.407 -1.567 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.263 6.901 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.289 6.442 -2.520 1.00 0.00 H new ATOM 573 N LYS A 48 0.875 11.626 -2.846 1.00 0.00 N ATOM 574 CA LYS A 48 -0.089 12.279 -3.714 1.00 0.00 C ATOM 575 C LYS A 48 0.289 13.742 -3.919 1.00 0.00 C ATOM 576 O LYS A 48 -0.287 14.429 -4.761 1.00 0.00 O ATOM 577 CB LYS A 48 -1.485 12.167 -3.098 1.00 0.00 C ATOM 578 CG LYS A 48 -1.893 13.503 -2.472 1.00 0.00 C ATOM 579 CD LYS A 48 -3.161 13.307 -1.647 1.00 0.00 C ATOM 580 CE LYS A 48 -3.553 14.639 -1.007 1.00 0.00 C ATOM 581 NZ LYS A 48 -4.782 14.460 -0.185 1.00 0.00 N ATOM 0 H LYS A 48 0.547 11.449 -1.897 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.088 11.788 -4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.206 11.880 -3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.495 11.384 -2.340 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.090 13.882 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.064 14.246 -3.251 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.969 12.942 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.996 12.554 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.738 15.008 -0.384 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.727 15.387 -1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.045 15.368 0.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.559 14.127 -0.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.601 13.759 0.562 1.00 0.00 H new ATOM 595 N GLU A 49 1.258 14.216 -3.140 1.00 0.00 N ATOM 596 CA GLU A 49 1.688 15.603 -3.253 1.00 0.00 C ATOM 597 C GLU A 49 2.819 15.739 -4.268 1.00 0.00 C ATOM 598 O GLU A 49 3.112 16.839 -4.738 1.00 0.00 O ATOM 599 CB GLU A 49 2.154 16.124 -1.891 1.00 0.00 C ATOM 600 CG GLU A 49 0.966 16.174 -0.930 1.00 0.00 C ATOM 601 CD GLU A 49 1.429 16.617 0.454 1.00 0.00 C ATOM 602 OE1 GLU A 49 2.611 16.875 0.607 1.00 0.00 O ATOM 603 OE2 GLU A 49 0.594 16.691 1.341 1.00 0.00 O ATOM 0 H GLU A 49 1.752 13.669 -2.435 1.00 0.00 H new ATOM 0 HA GLU A 49 0.839 16.195 -3.595 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.933 15.476 -1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.590 17.117 -1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.212 16.864 -1.308 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.497 15.192 -0.868 1.00 0.00 H new ATOM 610 N LYS A 50 3.472 14.625 -4.581 1.00 0.00 N ATOM 611 CA LYS A 50 4.588 14.643 -5.515 1.00 0.00 C ATOM 612 C LYS A 50 4.094 14.411 -6.930 1.00 0.00 C ATOM 613 O LYS A 50 4.114 15.311 -7.770 1.00 0.00 O ATOM 614 CB LYS A 50 5.561 13.522 -5.157 1.00 0.00 C ATOM 615 CG LYS A 50 5.663 13.393 -3.640 1.00 0.00 C ATOM 616 CD LYS A 50 6.487 14.536 -3.050 1.00 0.00 C ATOM 617 CE LYS A 50 6.200 14.623 -1.552 1.00 0.00 C ATOM 618 NZ LYS A 50 7.256 15.433 -0.883 1.00 0.00 N ATOM 0 H LYS A 50 3.248 13.704 -4.203 1.00 0.00 H new ATOM 0 HA LYS A 50 5.079 15.614 -5.454 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.221 12.581 -5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.543 13.731 -5.581 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.665 13.396 -3.203 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.121 12.438 -3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.550 14.364 -3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.233 15.477 -3.539 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.222 15.074 -1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.167 13.623 -1.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.057 15.490 0.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.183 14.985 -1.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.267 16.391 -1.287 1.00 0.00 H new ATOM 632 N GLY A 51 3.657 13.185 -7.185 1.00 0.00 N ATOM 633 CA GLY A 51 3.165 12.829 -8.511 1.00 0.00 C ATOM 634 C GLY A 51 2.850 11.343 -8.603 1.00 0.00 C ATOM 635 O GLY A 51 2.934 10.748 -9.678 1.00 0.00 O ATOM 0 H GLY A 51 3.632 12.428 -6.502 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.269 13.408 -8.736 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.911 13.092 -9.261 1.00 0.00 H new ATOM 639 N PHE A 52 2.487 10.744 -7.476 1.00 0.00 N ATOM 640 CA PHE A 52 2.164 9.325 -7.463 1.00 0.00 C ATOM 641 C PHE A 52 0.658 9.127 -7.327 1.00 0.00 C ATOM 642 O PHE A 52 0.130 8.067 -7.662 1.00 0.00 O ATOM 643 CB PHE A 52 2.871 8.647 -6.298 1.00 0.00 C ATOM 644 CG PHE A 52 4.357 8.917 -6.365 1.00 0.00 C ATOM 645 CD1 PHE A 52 4.943 9.836 -5.484 1.00 0.00 C ATOM 646 CD2 PHE A 52 5.150 8.251 -7.306 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.318 10.087 -5.547 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.523 8.503 -7.368 1.00 0.00 C ATOM 649 CZ PHE A 52 7.108 9.421 -6.490 1.00 0.00 C ATOM 0 H PHE A 52 2.410 11.211 -6.572 1.00 0.00 H new ATOM 0 HA PHE A 52 2.498 8.882 -8.401 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.469 9.015 -5.354 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.687 7.573 -6.326 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.333 10.351 -4.756 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.700 7.542 -7.985 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.769 10.795 -4.868 1.00 0.00 H new ATOM 0 HE2 PHE A 52 7.133 7.988 -8.095 1.00 0.00 H new ATOM 0 HZ PHE A 52 8.169 9.616 -6.540 1.00 0.00 H new ATOM 659 N LYS A 53 -0.023 10.176 -6.857 1.00 0.00 N ATOM 660 CA LYS A 53 -1.471 10.148 -6.692 1.00 0.00 C ATOM 661 C LYS A 53 -1.943 8.735 -6.438 1.00 0.00 C ATOM 662 O LYS A 53 -2.989 8.305 -6.925 1.00 0.00 O ATOM 663 CB LYS A 53 -2.138 10.725 -7.936 1.00 0.00 C ATOM 664 CG LYS A 53 -1.242 10.493 -9.162 1.00 0.00 C ATOM 665 CD LYS A 53 -1.778 11.305 -10.331 1.00 0.00 C ATOM 666 CE LYS A 53 -1.479 12.777 -10.051 1.00 0.00 C ATOM 667 NZ LYS A 53 -0.678 13.348 -11.169 1.00 0.00 N ATOM 0 H LYS A 53 0.412 11.057 -6.584 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.747 10.756 -5.831 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.109 10.255 -8.090 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.317 11.792 -7.802 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.216 10.787 -8.939 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.222 9.434 -9.418 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.308 10.990 -11.263 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.850 11.148 -10.446 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.410 13.332 -9.938 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.933 12.875 -9.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.476 14.350 -10.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.217 12.825 -11.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.214 13.268 -12.056 1.00 0.00 H new ATOM 681 N VAL A 54 -1.148 8.018 -5.668 1.00 0.00 N ATOM 682 CA VAL A 54 -1.479 6.634 -5.352 1.00 0.00 C ATOM 683 C VAL A 54 -2.340 6.552 -4.095 1.00 0.00 C ATOM 684 O VAL A 54 -2.191 7.351 -3.169 1.00 0.00 O ATOM 685 CB VAL A 54 -0.202 5.810 -5.178 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.647 6.395 -4.049 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.573 4.360 -4.851 1.00 0.00 C ATOM 0 H VAL A 54 -0.281 8.360 -5.253 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.052 6.223 -6.183 1.00 0.00 H new ATOM 0 HB VAL A 54 0.374 5.838 -6.103 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.554 5.803 -3.932 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.914 7.424 -4.290 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.079 6.376 -3.119 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.336 3.771 -4.727 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.153 4.332 -3.928 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.166 3.944 -5.665 1.00 0.00 H new ATOM 697 N ALA A 55 -3.250 5.579 -4.082 1.00 0.00 N ATOM 698 CA ALA A 55 -4.146 5.386 -2.947 1.00 0.00 C ATOM 699 C ALA A 55 -3.480 4.540 -1.867 1.00 0.00 C ATOM 700 O ALA A 55 -2.493 3.841 -2.121 1.00 0.00 O ATOM 701 CB ALA A 55 -5.443 4.710 -3.404 1.00 0.00 C ATOM 0 H ALA A 55 -3.385 4.914 -4.844 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.378 6.366 -2.529 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.103 4.572 -2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.938 5.337 -4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.212 3.740 -3.844 1.00 0.00 H new ATOM 707 N ARG A 56 -4.023 4.621 -0.658 1.00 0.00 N ATOM 708 CA ARG A 56 -3.481 3.877 0.470 1.00 0.00 C ATOM 709 C ARG A 56 -3.597 2.380 0.234 1.00 0.00 C ATOM 710 O ARG A 56 -2.853 1.588 0.806 1.00 0.00 O ATOM 711 CB ARG A 56 -4.241 4.237 1.748 1.00 0.00 C ATOM 712 CG ARG A 56 -3.461 3.736 2.965 1.00 0.00 C ATOM 713 CD ARG A 56 -4.249 4.019 4.244 1.00 0.00 C ATOM 714 NE ARG A 56 -5.439 3.181 4.293 1.00 0.00 N ATOM 715 CZ ARG A 56 -6.340 3.325 5.257 1.00 0.00 C ATOM 716 NH1 ARG A 56 -6.171 4.233 6.179 1.00 0.00 N ATOM 717 NH2 ARG A 56 -7.395 2.558 5.282 1.00 0.00 N ATOM 0 H ARG A 56 -4.837 5.194 -0.435 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.429 4.142 0.575 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.378 5.317 1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.235 3.790 1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -3.274 2.666 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.489 4.226 3.011 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.624 3.828 5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.533 5.071 4.280 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.583 2.471 3.574 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.346 4.833 6.159 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.864 4.343 6.919 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.527 1.848 4.561 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.088 2.668 6.022 1.00 0.00 H new ATOM 731 N ARG A 57 -4.549 2.000 -0.600 1.00 0.00 N ATOM 732 CA ARG A 57 -4.777 0.599 -0.899 1.00 0.00 C ATOM 733 C ARG A 57 -3.601 0.009 -1.655 1.00 0.00 C ATOM 734 O ARG A 57 -3.208 -1.133 -1.421 1.00 0.00 O ATOM 735 CB ARG A 57 -6.045 0.455 -1.734 1.00 0.00 C ATOM 736 CG ARG A 57 -6.707 -0.898 -1.446 1.00 0.00 C ATOM 737 CD ARG A 57 -7.712 -0.755 -0.298 1.00 0.00 C ATOM 738 NE ARG A 57 -7.024 -0.362 0.926 1.00 0.00 N ATOM 739 CZ ARG A 57 -6.477 -1.270 1.730 1.00 0.00 C ATOM 740 NH1 ARG A 57 -6.571 -2.541 1.442 1.00 0.00 N ATOM 741 NH2 ARG A 57 -5.845 -0.890 2.805 1.00 0.00 N ATOM 0 H ARG A 57 -5.177 2.643 -1.082 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.890 0.059 0.041 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.737 1.265 -1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.804 0.534 -2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.213 -1.262 -2.340 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.948 -1.636 -1.186 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.466 -0.011 -0.555 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.235 -1.699 -0.143 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.961 0.626 1.170 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.064 -2.838 0.600 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -6.151 -3.236 2.059 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -5.770 0.102 3.029 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -5.425 -1.585 3.422 1.00 0.00 H new ATOM 755 N THR A 58 -3.052 0.785 -2.577 1.00 0.00 N ATOM 756 CA THR A 58 -1.944 0.315 -3.362 1.00 0.00 C ATOM 757 C THR A 58 -0.657 0.450 -2.585 1.00 0.00 C ATOM 758 O THR A 58 0.193 -0.441 -2.587 1.00 0.00 O ATOM 759 CB THR A 58 -1.833 1.132 -4.636 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.129 1.478 -5.094 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.124 0.302 -5.693 1.00 0.00 C ATOM 0 H THR A 58 -3.359 1.734 -2.792 1.00 0.00 H new ATOM 0 HA THR A 58 -2.114 -0.734 -3.605 1.00 0.00 H new ATOM 0 HB THR A 58 -1.268 2.044 -4.442 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.055 2.007 -5.916 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.039 0.880 -6.613 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.128 0.035 -5.339 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.695 -0.606 -5.886 1.00 0.00 H new ATOM 769 N VAL A 59 -0.508 1.601 -1.951 1.00 0.00 N ATOM 770 CA VAL A 59 0.692 1.881 -1.200 1.00 0.00 C ATOM 771 C VAL A 59 0.849 0.900 -0.050 1.00 0.00 C ATOM 772 O VAL A 59 1.963 0.591 0.367 1.00 0.00 O ATOM 773 CB VAL A 59 0.663 3.314 -0.657 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.100 3.323 0.763 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.087 3.881 -0.631 1.00 0.00 C ATOM 0 H VAL A 59 -1.201 2.349 -1.944 1.00 0.00 H new ATOM 0 HA VAL A 59 1.543 1.772 -1.873 1.00 0.00 H new ATOM 0 HB VAL A 59 0.031 3.924 -1.303 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.083 4.345 1.141 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.914 2.922 0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.728 2.708 1.407 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.066 4.900 -0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.713 3.262 0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.496 3.884 -1.641 1.00 0.00 H new ATOM 785 N ALA A 60 -0.280 0.427 0.465 1.00 0.00 N ATOM 786 CA ALA A 60 -0.277 -0.506 1.578 1.00 0.00 C ATOM 787 C ALA A 60 0.201 -1.885 1.147 1.00 0.00 C ATOM 788 O ALA A 60 0.963 -2.544 1.854 1.00 0.00 O ATOM 789 CB ALA A 60 -1.689 -0.614 2.148 1.00 0.00 C ATOM 0 H ALA A 60 -1.209 0.677 0.127 1.00 0.00 H new ATOM 0 HA ALA A 60 0.410 -0.131 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.691 -1.314 2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.018 0.366 2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.368 -0.972 1.374 1.00 0.00 H new ATOM 795 N LYS A 61 -0.256 -2.311 -0.016 1.00 0.00 N ATOM 796 CA LYS A 61 0.123 -3.605 -0.546 1.00 0.00 C ATOM 797 C LYS A 61 1.595 -3.617 -0.929 1.00 0.00 C ATOM 798 O LYS A 61 2.287 -4.622 -0.761 1.00 0.00 O ATOM 799 CB LYS A 61 -0.744 -3.929 -1.761 1.00 0.00 C ATOM 800 CG LYS A 61 -2.179 -4.200 -1.302 1.00 0.00 C ATOM 801 CD LYS A 61 -3.037 -4.583 -2.509 1.00 0.00 C ATOM 802 CE LYS A 61 -4.481 -4.806 -2.058 1.00 0.00 C ATOM 803 NZ LYS A 61 -5.308 -5.234 -3.222 1.00 0.00 N ATOM 0 H LYS A 61 -0.891 -1.778 -0.611 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.033 -4.363 0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.727 -3.098 -2.466 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.347 -4.799 -2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.191 -5.003 -0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.590 -3.315 -0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -2.997 -3.795 -3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.646 -5.488 -2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.515 -5.565 -1.276 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.885 -3.888 -1.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.290 -5.385 -2.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.285 -4.496 -3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.927 -6.120 -3.611 1.00 0.00 H new ATOM 817 N TYR A 62 2.058 -2.497 -1.468 1.00 0.00 N ATOM 818 CA TYR A 62 3.446 -2.386 -1.907 1.00 0.00 C ATOM 819 C TYR A 62 4.416 -2.438 -0.734 1.00 0.00 C ATOM 820 O TYR A 62 5.349 -3.233 -0.731 1.00 0.00 O ATOM 821 CB TYR A 62 3.648 -1.076 -2.673 1.00 0.00 C ATOM 822 CG TYR A 62 3.247 -1.259 -4.124 1.00 0.00 C ATOM 823 CD1 TYR A 62 3.902 -0.524 -5.117 1.00 0.00 C ATOM 824 CD2 TYR A 62 2.254 -2.185 -4.482 1.00 0.00 C ATOM 825 CE1 TYR A 62 3.574 -0.708 -6.463 1.00 0.00 C ATOM 826 CE2 TYR A 62 1.920 -2.364 -5.830 1.00 0.00 C ATOM 827 CZ TYR A 62 2.584 -1.627 -6.822 1.00 0.00 C ATOM 828 OH TYR A 62 2.264 -1.809 -8.155 1.00 0.00 O ATOM 0 H TYR A 62 1.498 -1.656 -1.612 1.00 0.00 H new ATOM 0 HA TYR A 62 3.653 -3.236 -2.557 1.00 0.00 H new ATOM 0 HB2 TYR A 62 3.052 -0.284 -2.219 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.691 -0.766 -2.611 1.00 0.00 H new ATOM 0 HD1 TYR A 62 4.665 0.189 -4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 62 1.749 -2.758 -3.719 1.00 0.00 H new ATOM 0 HE1 TYR A 62 4.086 -0.140 -7.226 1.00 0.00 H new ATOM 0 HE2 TYR A 62 1.151 -3.070 -6.106 1.00 0.00 H new ATOM 0 HH TYR A 62 1.557 -2.484 -8.233 1.00 0.00 H new ATOM 838 N ARG A 63 4.192 -1.596 0.263 1.00 0.00 N ATOM 839 CA ARG A 63 5.076 -1.565 1.417 1.00 0.00 C ATOM 840 C ARG A 63 5.175 -2.949 2.053 1.00 0.00 C ATOM 841 O ARG A 63 5.958 -3.164 2.979 1.00 0.00 O ATOM 842 CB ARG A 63 4.552 -0.549 2.427 1.00 0.00 C ATOM 843 CG ARG A 63 3.143 -0.949 2.847 1.00 0.00 C ATOM 844 CD ARG A 63 2.654 -0.010 3.947 1.00 0.00 C ATOM 845 NE ARG A 63 3.500 -0.141 5.129 1.00 0.00 N ATOM 846 CZ ARG A 63 4.361 0.814 5.482 1.00 0.00 C ATOM 847 NH1 ARG A 63 4.560 1.848 4.710 1.00 0.00 N ATOM 848 NH2 ARG A 63 5.037 0.701 6.591 1.00 0.00 N ATOM 0 H ARG A 63 3.417 -0.934 0.297 1.00 0.00 H new ATOM 0 HA ARG A 63 6.075 -1.270 1.096 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.208 -0.510 3.297 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.545 0.449 1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.470 -0.905 1.990 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.137 -1.979 3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.670 1.020 3.591 1.00 0.00 H new ATOM 0 HD3 ARG A 63 1.620 -0.243 4.202 1.00 0.00 H new ATOM 0 HE ARG A 63 3.431 -0.984 5.699 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.055 1.931 3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.221 2.573 4.989 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.907 -0.117 7.187 1.00 0.00 H new ATOM 0 HH22 ARG A 63 5.696 1.430 6.863 1.00 0.00 H new ATOM 862 N GLU A 64 4.381 -3.883 1.541 1.00 0.00 N ATOM 863 CA GLU A 64 4.392 -5.253 2.049 1.00 0.00 C ATOM 864 C GLU A 64 4.882 -6.229 0.985 1.00 0.00 C ATOM 865 O GLU A 64 4.983 -7.430 1.231 1.00 0.00 O ATOM 866 CB GLU A 64 2.989 -5.653 2.512 1.00 0.00 C ATOM 867 CG GLU A 64 2.752 -5.119 3.923 1.00 0.00 C ATOM 868 CD GLU A 64 3.634 -5.868 4.916 1.00 0.00 C ATOM 869 OE1 GLU A 64 3.699 -5.444 6.057 1.00 0.00 O ATOM 870 OE2 GLU A 64 4.226 -6.858 4.520 1.00 0.00 O ATOM 0 H GLU A 64 3.724 -3.719 0.778 1.00 0.00 H new ATOM 0 HA GLU A 64 5.078 -5.294 2.895 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.240 -5.253 1.829 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.885 -6.738 2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.973 -4.052 3.959 1.00 0.00 H new ATOM 0 HG3 GLU A 64 1.703 -5.237 4.194 1.00 0.00 H new ATOM 877 N MET A 65 5.175 -5.706 -0.200 1.00 0.00 N ATOM 878 CA MET A 65 5.646 -6.542 -1.298 1.00 0.00 C ATOM 879 C MET A 65 7.146 -6.400 -1.485 1.00 0.00 C ATOM 880 O MET A 65 7.835 -7.364 -1.823 1.00 0.00 O ATOM 881 CB MET A 65 4.923 -6.152 -2.593 1.00 0.00 C ATOM 882 CG MET A 65 5.719 -5.077 -3.349 1.00 0.00 C ATOM 883 SD MET A 65 4.706 -4.430 -4.701 1.00 0.00 S ATOM 884 CE MET A 65 4.611 -5.960 -5.664 1.00 0.00 C ATOM 0 H MET A 65 5.096 -4.714 -0.424 1.00 0.00 H new ATOM 0 HA MET A 65 5.428 -7.582 -1.056 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.796 -7.031 -3.225 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.925 -5.779 -2.362 1.00 0.00 H new ATOM 0 HG2 MET A 65 6.000 -4.271 -2.671 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.644 -5.500 -3.741 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.700 -5.728 -6.725 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.421 -6.627 -5.369 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.654 -6.448 -5.478 1.00 0.00 H new ATOM 894 N LEU A 66 7.648 -5.192 -1.277 1.00 0.00 N ATOM 895 CA LEU A 66 9.068 -4.942 -1.443 1.00 0.00 C ATOM 896 C LEU A 66 9.878 -5.859 -0.541 1.00 0.00 C ATOM 897 O LEU A 66 10.410 -6.878 -0.985 1.00 0.00 O ATOM 898 CB LEU A 66 9.392 -3.487 -1.091 1.00 0.00 C ATOM 899 CG LEU A 66 9.236 -2.574 -2.331 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.759 -2.198 -2.555 1.00 0.00 C ATOM 901 CD2 LEU A 66 10.062 -1.298 -2.124 1.00 0.00 C ATOM 0 H LEU A 66 7.099 -4.379 -0.996 1.00 0.00 H new ATOM 0 HA LEU A 66 9.328 -5.136 -2.484 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.730 -3.144 -0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.411 -3.419 -0.709 1.00 0.00 H new ATOM 0 HG LEU A 66 9.591 -3.114 -3.209 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.676 -1.556 -3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.173 -3.104 -2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.382 -1.668 -1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.956 -0.651 -2.995 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.706 -0.774 -1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.112 -1.561 -1.993 1.00 0.00 H new ATOM 913 N GLY A 67 9.972 -5.491 0.725 1.00 0.00 N ATOM 914 CA GLY A 67 10.728 -6.295 1.676 1.00 0.00 C ATOM 915 C GLY A 67 10.826 -5.599 3.023 1.00 0.00 C ATOM 916 O GLY A 67 11.808 -5.766 3.746 1.00 0.00 O ATOM 0 H GLY A 67 9.542 -4.653 1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.248 -7.266 1.799 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.728 -6.481 1.285 1.00 0.00 H new ATOM 920 N ILE A 68 9.806 -4.820 3.357 1.00 0.00 N ATOM 921 CA ILE A 68 9.799 -4.108 4.621 1.00 0.00 C ATOM 922 C ILE A 68 8.530 -4.446 5.420 1.00 0.00 C ATOM 923 O ILE A 68 7.419 -4.280 4.912 1.00 0.00 O ATOM 924 CB ILE A 68 9.864 -2.600 4.366 1.00 0.00 C ATOM 925 CG1 ILE A 68 11.259 -2.216 3.858 1.00 0.00 C ATOM 926 CG2 ILE A 68 9.583 -1.841 5.658 1.00 0.00 C ATOM 927 CD1 ILE A 68 11.188 -1.973 2.359 1.00 0.00 C ATOM 0 H ILE A 68 8.982 -4.668 2.775 1.00 0.00 H new ATOM 0 HA ILE A 68 10.670 -4.415 5.201 1.00 0.00 H new ATOM 0 HB ILE A 68 9.115 -2.340 3.618 1.00 0.00 H new ATOM 0 HG12 ILE A 68 11.613 -1.320 4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.972 -3.011 4.078 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.631 -0.769 5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 68 8.589 -2.100 6.024 1.00 0.00 H new ATOM 0 HG23 ILE A 68 10.327 -2.110 6.407 1.00 0.00 H new ATOM 0 HD11 ILE A 68 12.176 -1.699 1.988 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.851 -2.881 1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 68 10.486 -1.164 2.154 1.00 0.00 H new ATOM 939 N PRO A 69 8.663 -4.898 6.651 1.00 0.00 N ATOM 940 CA PRO A 69 7.484 -5.246 7.506 1.00 0.00 C ATOM 941 C PRO A 69 6.448 -4.125 7.510 1.00 0.00 C ATOM 942 O PRO A 69 5.253 -4.373 7.362 1.00 0.00 O ATOM 943 CB PRO A 69 8.090 -5.384 8.900 1.00 0.00 C ATOM 944 CG PRO A 69 9.511 -5.768 8.680 1.00 0.00 C ATOM 945 CD PRO A 69 9.934 -5.157 7.347 1.00 0.00 C ATOM 0 HA PRO A 69 6.968 -6.140 7.154 1.00 0.00 H new ATOM 0 HB2 PRO A 69 8.018 -4.448 9.454 1.00 0.00 H new ATOM 0 HB3 PRO A 69 7.565 -6.141 9.483 1.00 0.00 H new ATOM 0 HG2 PRO A 69 10.140 -5.400 9.490 1.00 0.00 H new ATOM 0 HG3 PRO A 69 9.619 -6.852 8.659 1.00 0.00 H new ATOM 0 HD2 PRO A 69 10.503 -4.239 7.492 1.00 0.00 H new ATOM 0 HD3 PRO A 69 10.568 -5.838 6.779 1.00 0.00 H new ATOM 953 N SER A 70 6.920 -2.893 7.654 1.00 0.00 N ATOM 954 CA SER A 70 6.029 -1.746 7.644 1.00 0.00 C ATOM 955 C SER A 70 6.697 -0.502 8.217 1.00 0.00 C ATOM 956 O SER A 70 6.047 0.356 8.816 1.00 0.00 O ATOM 957 CB SER A 70 4.755 -2.058 8.413 1.00 0.00 C ATOM 958 OG SER A 70 3.785 -2.514 7.489 1.00 0.00 O ATOM 0 H SER A 70 7.907 -2.666 7.778 1.00 0.00 H new ATOM 0 HA SER A 70 5.779 -1.537 6.604 1.00 0.00 H new ATOM 0 HB2 SER A 70 4.945 -2.817 9.172 1.00 0.00 H new ATOM 0 HB3 SER A 70 4.397 -1.170 8.933 1.00 0.00 H new ATOM 0 HG SER A 70 4.097 -3.343 7.070 1.00 0.00 H new ATOM 964 N SER A 71 7.995 -0.397 8.010 1.00 0.00 N ATOM 965 CA SER A 71 8.751 0.754 8.492 1.00 0.00 C ATOM 966 C SER A 71 8.616 0.917 10.004 1.00 0.00 C ATOM 967 O SER A 71 9.378 1.658 10.622 1.00 0.00 O ATOM 968 CB SER A 71 8.247 2.025 7.807 1.00 0.00 C ATOM 969 OG SER A 71 9.166 3.082 8.048 1.00 0.00 O ATOM 0 H SER A 71 8.552 -1.091 7.512 1.00 0.00 H new ATOM 0 HA SER A 71 9.801 0.587 8.254 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.141 1.857 6.735 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.261 2.291 8.187 1.00 0.00 H new ATOM 0 HG SER A 71 9.842 3.096 7.339 1.00 0.00 H new ATOM 975 N ARG A 72 7.648 0.224 10.597 1.00 0.00 N ATOM 976 CA ARG A 72 7.433 0.300 12.022 1.00 0.00 C ATOM 977 C ARG A 72 8.564 -0.399 12.745 1.00 0.00 C ATOM 978 O ARG A 72 9.070 0.081 13.759 1.00 0.00 O ATOM 979 CB ARG A 72 6.107 -0.374 12.370 1.00 0.00 C ATOM 980 CG ARG A 72 5.821 -0.198 13.859 1.00 0.00 C ATOM 981 CD ARG A 72 4.529 -0.930 14.218 1.00 0.00 C ATOM 982 NE ARG A 72 4.737 -2.373 14.166 1.00 0.00 N ATOM 983 CZ ARG A 72 5.214 -3.030 15.218 1.00 0.00 C ATOM 984 NH1 ARG A 72 5.520 -2.381 16.308 1.00 0.00 N ATOM 985 NH2 ARG A 72 5.380 -4.324 15.163 1.00 0.00 N ATOM 0 H ARG A 72 7.004 -0.395 10.104 1.00 0.00 H new ATOM 0 HA ARG A 72 7.402 1.345 12.330 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.300 0.061 11.780 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.149 -1.434 12.120 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.650 -0.590 14.448 1.00 0.00 H new ATOM 0 HG3 ARG A 72 5.731 0.861 14.101 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.202 -0.638 15.216 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.736 -0.644 13.527 1.00 0.00 H new ATOM 0 HE ARG A 72 4.514 -2.884 13.312 1.00 0.00 H new ATOM 0 HH11 ARG A 72 5.393 -1.370 16.352 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.886 -2.885 17.116 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.143 -4.833 14.311 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.746 -4.826 15.972 1.00 0.00 H new ATOM 999 N GLU A 73 8.943 -1.556 12.219 1.00 0.00 N ATOM 1000 CA GLU A 73 10.008 -2.336 12.832 1.00 0.00 C ATOM 1001 C GLU A 73 11.368 -1.744 12.518 1.00 0.00 C ATOM 1002 O GLU A 73 12.276 -1.770 13.346 1.00 0.00 O ATOM 1003 CB GLU A 73 9.968 -3.785 12.359 1.00 0.00 C ATOM 1004 CG GLU A 73 8.518 -4.233 12.296 1.00 0.00 C ATOM 1005 CD GLU A 73 8.433 -5.675 11.808 1.00 0.00 C ATOM 1006 OE1 GLU A 73 7.330 -6.191 11.737 1.00 0.00 O ATOM 1007 OE2 GLU A 73 9.473 -6.244 11.518 1.00 0.00 O ATOM 0 H GLU A 73 8.535 -1.970 11.381 1.00 0.00 H new ATOM 0 HA GLU A 73 9.848 -2.309 13.910 1.00 0.00 H new ATOM 0 HB2 GLU A 73 10.435 -3.876 11.378 1.00 0.00 H new ATOM 0 HB3 GLU A 73 10.532 -4.422 13.041 1.00 0.00 H new ATOM 0 HG2 GLU A 73 8.060 -4.147 13.281 1.00 0.00 H new ATOM 0 HG3 GLU A 73 7.957 -3.581 11.626 1.00 0.00 H new ATOM 1014 N ARG A 74 11.504 -1.224 11.312 1.00 0.00 N ATOM 1015 CA ARG A 74 12.769 -0.638 10.893 1.00 0.00 C ATOM 1016 C ARG A 74 13.158 0.513 11.805 1.00 0.00 C ATOM 1017 O ARG A 74 14.341 0.743 12.053 1.00 0.00 O ATOM 1018 CB ARG A 74 12.678 -0.147 9.450 1.00 0.00 C ATOM 1019 CG ARG A 74 12.649 -1.352 8.509 1.00 0.00 C ATOM 1020 CD ARG A 74 12.451 -0.874 7.069 1.00 0.00 C ATOM 1021 NE ARG A 74 13.546 0.003 6.667 1.00 0.00 N ATOM 1022 CZ ARG A 74 14.649 -0.478 6.102 1.00 0.00 C ATOM 1023 NH1 ARG A 74 14.768 -1.760 5.881 1.00 0.00 N ATOM 1024 NH2 ARG A 74 15.613 0.333 5.762 1.00 0.00 N ATOM 0 H ARG A 74 10.764 -1.194 10.610 1.00 0.00 H new ATOM 0 HA ARG A 74 13.536 -1.410 10.958 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.781 0.457 9.315 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.530 0.492 9.216 1.00 0.00 H new ATOM 0 HG2 ARG A 74 13.580 -1.913 8.592 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.843 -2.028 8.793 1.00 0.00 H new ATOM 0 HD2 ARG A 74 12.399 -1.732 6.399 1.00 0.00 H new ATOM 0 HD3 ARG A 74 11.502 -0.344 6.983 1.00 0.00 H new ATOM 0 HE ARG A 74 13.463 1.008 6.823 1.00 0.00 H new ATOM 0 HH11 ARG A 74 14.013 -2.395 6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 74 15.615 -2.126 5.447 1.00 0.00 H new ATOM 0 HH21 ARG A 74 15.520 1.335 5.930 1.00 0.00 H new ATOM 0 HH22 ARG A 74 16.460 -0.035 5.328 1.00 0.00 H new