USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 428 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 9 ASN : amide:sc= -0.2 K(o=-1.1,f=-3.7!) USER MOD Set 1.2: A 56 THR OG1 : rot -17:sc= -0.939! USER MOD Set 2.1: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 52 THR OG1 : rot -23:sc= 0.00532! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 144:sc= 0.0401 (180deg=-0.728) USER MOD Single : A 2 THR OG1 : rot 115:sc= 0.786 USER MOD Single : A 3 THR OG1 : rot 53:sc= 0.564 USER MOD Single : A 5 LYS NZ :NH3+ -121:sc= 0.115 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -140:sc= -0.133 USER MOD Single : A 26 THR OG1 : rot -160:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.454 X(o=-0.45,f=-0.16) USER MOD Single : A 34 TYR OH : rot 30:sc= -0.163 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 38 ASN : amide:sc= -2.83! C(o=-2.8!,f=-3.3!) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 46 TYR OH : rot 30:sc= -2.87 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.000 -3.481 1.462 1.00 0.00 N ATOM 2 CA MET A 1 15.529 -3.687 1.611 1.00 0.00 C ATOM 3 C MET A 1 14.791 -2.348 1.507 1.00 0.00 C ATOM 4 O MET A 1 15.396 -1.292 1.550 1.00 0.00 O ATOM 5 CB MET A 1 15.348 -4.301 3.005 1.00 0.00 C ATOM 6 CG MET A 1 15.916 -3.360 4.074 1.00 0.00 C ATOM 7 SD MET A 1 15.324 -3.874 5.707 1.00 0.00 S ATOM 8 CE MET A 1 14.796 -2.242 6.284 1.00 0.00 C ATOM 0 H1 MET A 1 17.508 -4.142 2.084 1.00 0.00 H new ATOM 0 H2 MET A 1 17.276 -3.653 0.474 1.00 0.00 H new ATOM 0 H3 MET A 1 17.242 -2.504 1.724 1.00 0.00 H new ATOM 0 HA MET A 1 15.123 -4.331 0.831 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.291 -4.484 3.196 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.852 -5.266 3.054 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.006 -3.378 4.048 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.609 -2.334 3.871 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.390 -2.326 7.292 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.650 -1.565 6.293 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.029 -1.850 5.615 1.00 0.00 H new ATOM 20 N THR A 2 13.490 -2.386 1.371 1.00 0.00 N ATOM 21 CA THR A 2 12.703 -1.121 1.265 1.00 0.00 C ATOM 22 C THR A 2 11.343 -1.286 1.947 1.00 0.00 C ATOM 23 O THR A 2 10.497 -2.031 1.490 1.00 0.00 O ATOM 24 CB THR A 2 12.525 -0.886 -0.235 1.00 0.00 C ATOM 25 OG1 THR A 2 13.800 -0.845 -0.861 1.00 0.00 O ATOM 26 CG2 THR A 2 11.800 0.442 -0.459 1.00 0.00 C ATOM 0 H THR A 2 12.937 -3.242 1.329 1.00 0.00 H new ATOM 0 HA THR A 2 13.203 -0.283 1.751 1.00 0.00 H new ATOM 0 HB THR A 2 11.937 -1.697 -0.665 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.887 -1.603 -1.476 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.672 0.611 -1.528 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.823 0.409 0.022 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.388 1.254 -0.031 1.00 0.00 H new ATOM 34 N THR A 3 11.135 -0.600 3.041 1.00 0.00 N ATOM 35 CA THR A 3 9.842 -0.713 3.768 1.00 0.00 C ATOM 36 C THR A 3 8.818 0.290 3.219 1.00 0.00 C ATOM 37 O THR A 3 8.777 1.437 3.622 1.00 0.00 O ATOM 38 CB THR A 3 10.171 -0.416 5.239 1.00 0.00 C ATOM 39 OG1 THR A 3 8.977 -0.478 6.006 1.00 0.00 O ATOM 40 CG2 THR A 3 10.795 0.978 5.383 1.00 0.00 C ATOM 0 H THR A 3 11.812 0.037 3.462 1.00 0.00 H new ATOM 0 HA THR A 3 9.397 -1.701 3.649 1.00 0.00 H new ATOM 0 HB THR A 3 10.886 -1.157 5.596 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.530 -1.336 5.847 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.021 1.169 6.432 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.714 1.027 4.799 1.00 0.00 H new ATOM 0 HG23 THR A 3 10.094 1.730 5.020 1.00 0.00 H new ATOM 48 N PHE A 4 7.985 -0.143 2.306 1.00 0.00 N ATOM 49 CA PHE A 4 6.952 0.773 1.731 1.00 0.00 C ATOM 50 C PHE A 4 5.798 0.944 2.725 1.00 0.00 C ATOM 51 O PHE A 4 5.732 0.261 3.730 1.00 0.00 O ATOM 52 CB PHE A 4 6.460 0.078 0.459 1.00 0.00 C ATOM 53 CG PHE A 4 7.571 0.017 -0.558 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.744 1.062 -1.472 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.424 -1.092 -0.592 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.772 0.998 -2.419 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.450 -1.156 -1.540 1.00 0.00 C ATOM 58 CZ PHE A 4 9.624 -0.111 -2.454 1.00 0.00 C ATOM 0 H PHE A 4 7.976 -1.092 1.933 1.00 0.00 H new ATOM 0 HA PHE A 4 7.351 1.765 1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.116 -0.929 0.695 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.607 0.618 0.046 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.085 1.917 -1.447 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.290 -1.898 0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.908 1.805 -3.123 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.108 -2.012 -1.567 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.416 -0.161 -3.187 1.00 0.00 H new ATOM 68 N LYS A 5 4.890 1.848 2.451 1.00 0.00 N ATOM 69 CA LYS A 5 3.737 2.063 3.380 1.00 0.00 C ATOM 70 C LYS A 5 2.446 2.277 2.585 1.00 0.00 C ATOM 71 O LYS A 5 2.390 3.096 1.689 1.00 0.00 O ATOM 72 CB LYS A 5 4.094 3.322 4.170 1.00 0.00 C ATOM 73 CG LYS A 5 3.073 3.527 5.291 1.00 0.00 C ATOM 74 CD LYS A 5 3.151 4.968 5.801 1.00 0.00 C ATOM 75 CE LYS A 5 4.449 5.164 6.588 1.00 0.00 C ATOM 76 NZ LYS A 5 4.071 6.022 7.745 1.00 0.00 N ATOM 0 H LYS A 5 4.897 2.446 1.625 1.00 0.00 H new ATOM 0 HA LYS A 5 3.569 1.206 4.032 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.096 3.230 4.589 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.103 4.189 3.509 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.069 3.314 4.925 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.269 2.831 6.107 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.113 5.664 4.963 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.292 5.187 6.436 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.857 4.210 6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.214 5.641 5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.631 6.898 7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.059 6.257 7.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.258 5.511 8.632 1.00 0.00 H new ATOM 90 N LEU A 6 1.409 1.546 2.906 1.00 0.00 N ATOM 91 CA LEU A 6 0.120 1.704 2.167 1.00 0.00 C ATOM 92 C LEU A 6 -0.884 2.500 3.007 1.00 0.00 C ATOM 93 O LEU A 6 -1.229 2.109 4.107 1.00 0.00 O ATOM 94 CB LEU A 6 -0.381 0.272 1.934 1.00 0.00 C ATOM 95 CG LEU A 6 -1.756 0.298 1.249 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.604 0.780 -0.195 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.357 -1.109 1.259 1.00 0.00 C ATOM 0 H LEU A 6 1.399 0.846 3.648 1.00 0.00 H new ATOM 0 HA LEU A 6 0.245 2.249 1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.331 -0.275 1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.450 -0.257 2.885 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.415 0.979 1.788 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.581 0.797 -0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.179 1.784 -0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.944 0.103 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.333 -1.091 0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.697 -1.790 0.723 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.470 -1.449 2.288 1.00 0.00 H new ATOM 109 N ILE A 7 -1.375 3.597 2.483 1.00 0.00 N ATOM 110 CA ILE A 7 -2.380 4.398 3.239 1.00 0.00 C ATOM 111 C ILE A 7 -3.700 3.610 3.269 1.00 0.00 C ATOM 112 O ILE A 7 -3.831 2.603 2.597 1.00 0.00 O ATOM 113 CB ILE A 7 -2.486 5.746 2.474 1.00 0.00 C ATOM 114 CG1 ILE A 7 -2.841 6.860 3.462 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.549 5.702 1.364 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.664 7.095 4.410 1.00 0.00 C ATOM 0 H ILE A 7 -1.122 3.969 1.567 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.112 4.591 4.278 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.521 5.936 2.005 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.076 7.778 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.730 6.587 4.030 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.586 6.666 0.858 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.292 4.924 0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.523 5.484 1.802 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.916 7.888 5.114 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.450 6.178 4.959 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.786 7.387 3.834 1.00 0.00 H new ATOM 128 N ILE A 8 -4.667 4.048 4.031 1.00 0.00 N ATOM 129 CA ILE A 8 -5.959 3.300 4.082 1.00 0.00 C ATOM 130 C ILE A 8 -7.144 4.261 3.961 1.00 0.00 C ATOM 131 O ILE A 8 -7.836 4.527 4.925 1.00 0.00 O ATOM 132 CB ILE A 8 -5.965 2.593 5.442 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.732 1.690 5.563 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.228 1.738 5.567 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.663 1.102 6.975 1.00 0.00 C ATOM 0 H ILE A 8 -4.621 4.883 4.615 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.051 2.591 3.259 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.946 3.341 6.234 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.782 0.888 4.826 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.828 2.261 5.351 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.233 1.235 6.534 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.108 2.375 5.485 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.244 0.994 4.771 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.786 0.460 7.059 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.593 1.910 7.703 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.561 0.516 7.169 1.00 0.00 H new ATOM 147 N ASN A 9 -7.392 4.768 2.778 1.00 0.00 N ATOM 148 CA ASN A 9 -8.548 5.694 2.592 1.00 0.00 C ATOM 149 C ASN A 9 -9.750 4.899 2.085 1.00 0.00 C ATOM 150 O ASN A 9 -10.409 5.279 1.136 1.00 0.00 O ATOM 151 CB ASN A 9 -8.090 6.716 1.551 1.00 0.00 C ATOM 152 CG ASN A 9 -7.439 7.907 2.255 1.00 0.00 C ATOM 153 OD1 ASN A 9 -7.735 8.189 3.399 1.00 0.00 O ATOM 154 ND2 ASN A 9 -6.556 8.624 1.615 1.00 0.00 N ATOM 0 H ASN A 9 -6.845 4.581 1.937 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.847 6.186 3.517 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.382 6.256 0.862 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.940 7.052 0.957 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.115 9.420 2.075 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.307 8.388 0.654 1.00 0.00 H new ATOM 161 N GLY A 10 -10.028 3.791 2.720 1.00 0.00 N ATOM 162 CA GLY A 10 -11.177 2.941 2.299 1.00 0.00 C ATOM 163 C GLY A 10 -12.315 3.083 3.306 1.00 0.00 C ATOM 164 O GLY A 10 -12.120 3.550 4.413 1.00 0.00 O ATOM 0 H GLY A 10 -9.503 3.437 3.519 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.517 3.237 1.307 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.866 1.899 2.231 1.00 0.00 H new ATOM 168 N LYS A 11 -13.500 2.676 2.932 1.00 0.00 N ATOM 169 CA LYS A 11 -14.659 2.776 3.867 1.00 0.00 C ATOM 170 C LYS A 11 -14.678 1.588 4.841 1.00 0.00 C ATOM 171 O LYS A 11 -15.578 1.468 5.652 1.00 0.00 O ATOM 172 CB LYS A 11 -15.897 2.746 2.970 1.00 0.00 C ATOM 173 CG LYS A 11 -15.936 4.007 2.104 1.00 0.00 C ATOM 174 CD LYS A 11 -17.203 3.996 1.246 1.00 0.00 C ATOM 175 CE LYS A 11 -17.121 2.851 0.234 1.00 0.00 C ATOM 176 NZ LYS A 11 -18.336 3.000 -0.615 1.00 0.00 N ATOM 0 H LYS A 11 -13.715 2.278 2.018 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.611 3.679 4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.878 1.859 2.337 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.798 2.684 3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.919 4.895 2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.053 4.051 1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.083 3.875 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.312 4.948 0.727 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.212 2.916 -0.363 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.105 1.883 0.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.351 2.249 -1.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.186 2.927 -0.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.320 3.928 -1.084 1.00 0.00 H new ATOM 190 N THR A 12 -13.700 0.711 4.774 1.00 0.00 N ATOM 191 CA THR A 12 -13.677 -0.458 5.701 1.00 0.00 C ATOM 192 C THR A 12 -12.520 -0.322 6.691 1.00 0.00 C ATOM 193 O THR A 12 -12.585 -0.813 7.803 1.00 0.00 O ATOM 194 CB THR A 12 -13.470 -1.678 4.802 1.00 0.00 C ATOM 195 OG1 THR A 12 -14.324 -1.581 3.671 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.798 -2.952 5.583 1.00 0.00 C ATOM 0 H THR A 12 -12.921 0.758 4.117 1.00 0.00 H new ATOM 0 HA THR A 12 -14.593 -0.536 6.287 1.00 0.00 H new ATOM 0 HB THR A 12 -12.432 -1.714 4.472 1.00 0.00 H new ATOM 0 HG1 THR A 12 -14.191 -2.361 3.093 1.00 0.00 H new ATOM 0 HG21 THR A 12 -13.650 -3.820 4.941 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.142 -3.026 6.450 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.836 -2.918 5.915 1.00 0.00 H new ATOM 204 N LEU A 13 -11.460 0.340 6.294 1.00 0.00 N ATOM 205 CA LEU A 13 -10.294 0.505 7.214 1.00 0.00 C ATOM 206 C LEU A 13 -9.761 1.939 7.148 1.00 0.00 C ATOM 207 O LEU A 13 -10.112 2.702 6.268 1.00 0.00 O ATOM 208 CB LEU A 13 -9.245 -0.484 6.702 1.00 0.00 C ATOM 209 CG LEU A 13 -9.646 -1.907 7.098 1.00 0.00 C ATOM 210 CD1 LEU A 13 -9.197 -2.885 6.012 1.00 0.00 C ATOM 211 CD2 LEU A 13 -8.975 -2.274 8.423 1.00 0.00 C ATOM 0 H LEU A 13 -11.353 0.771 5.376 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.559 0.317 8.254 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.157 -0.408 5.618 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.267 -0.241 7.119 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.729 -1.962 7.210 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.483 -3.898 6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.674 -2.623 5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.114 -2.831 5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.260 -3.287 8.707 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.892 -2.219 8.310 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.294 -1.577 9.198 1.00 0.00 H new ATOM 223 N LYS A 14 -8.912 2.307 8.076 1.00 0.00 N ATOM 224 CA LYS A 14 -8.345 3.689 8.079 1.00 0.00 C ATOM 225 C LYS A 14 -7.003 3.709 8.818 1.00 0.00 C ATOM 226 O LYS A 14 -6.848 3.091 9.855 1.00 0.00 O ATOM 227 CB LYS A 14 -9.377 4.542 8.818 1.00 0.00 C ATOM 228 CG LYS A 14 -9.247 6.000 8.372 1.00 0.00 C ATOM 229 CD LYS A 14 -10.401 6.818 8.957 1.00 0.00 C ATOM 230 CE LYS A 14 -10.636 8.061 8.095 1.00 0.00 C ATOM 231 NZ LYS A 14 -12.079 8.384 8.273 1.00 0.00 N ATOM 0 H LYS A 14 -8.587 1.707 8.834 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.158 4.060 7.071 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.383 4.176 8.611 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.225 4.465 9.895 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.293 6.409 8.704 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.259 6.061 7.284 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.307 6.213 8.995 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.170 7.111 9.981 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.003 8.889 8.415 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.401 7.866 7.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.318 9.226 7.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.657 7.580 7.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.271 8.571 9.278 1.00 0.00 H new ATOM 245 N GLY A 15 -6.034 4.415 8.290 1.00 0.00 N ATOM 246 CA GLY A 15 -4.700 4.481 8.953 1.00 0.00 C ATOM 247 C GLY A 15 -3.603 4.178 7.932 1.00 0.00 C ATOM 248 O GLY A 15 -3.598 4.709 6.837 1.00 0.00 O ATOM 0 H GLY A 15 -6.112 4.950 7.425 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.546 5.470 9.384 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.655 3.765 9.773 1.00 0.00 H new ATOM 252 N GLU A 16 -2.672 3.328 8.285 1.00 0.00 N ATOM 253 CA GLU A 16 -1.565 2.983 7.341 1.00 0.00 C ATOM 254 C GLU A 16 -0.854 1.706 7.801 1.00 0.00 C ATOM 255 O GLU A 16 -0.985 1.289 8.937 1.00 0.00 O ATOM 256 CB GLU A 16 -0.610 4.183 7.383 1.00 0.00 C ATOM 257 CG GLU A 16 -0.101 4.406 8.812 1.00 0.00 C ATOM 258 CD GLU A 16 0.347 5.860 8.972 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.978 6.369 8.059 1.00 0.00 O ATOM 260 OE2 GLU A 16 0.051 6.441 10.003 1.00 0.00 O ATOM 0 H GLU A 16 -2.631 2.857 9.189 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.929 2.794 6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.232 4.011 6.712 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.122 5.077 7.028 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.888 4.176 9.530 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.730 3.733 9.023 1.00 0.00 H new ATOM 267 N THR A 17 -0.103 1.086 6.926 1.00 0.00 N ATOM 268 CA THR A 17 0.621 -0.165 7.304 1.00 0.00 C ATOM 269 C THR A 17 1.979 -0.225 6.601 1.00 0.00 C ATOM 270 O THR A 17 2.148 0.299 5.516 1.00 0.00 O ATOM 271 CB THR A 17 -0.279 -1.307 6.828 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.593 -1.115 7.333 1.00 0.00 O ATOM 273 CG2 THR A 17 0.276 -2.639 7.334 1.00 0.00 C ATOM 0 H THR A 17 0.040 1.393 5.964 1.00 0.00 H new ATOM 0 HA THR A 17 0.815 -0.219 8.375 1.00 0.00 H new ATOM 0 HB THR A 17 -0.308 -1.318 5.738 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.171 -1.845 7.027 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.365 -3.453 6.995 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.284 -2.785 6.945 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.306 -2.630 8.424 1.00 0.00 H new ATOM 281 N THR A 18 2.945 -0.861 7.213 1.00 0.00 N ATOM 282 CA THR A 18 4.298 -0.962 6.589 1.00 0.00 C ATOM 283 C THR A 18 4.745 -2.425 6.527 1.00 0.00 C ATOM 284 O THR A 18 4.221 -3.272 7.227 1.00 0.00 O ATOM 285 CB THR A 18 5.218 -0.157 7.507 1.00 0.00 C ATOM 286 OG1 THR A 18 4.900 -0.441 8.862 1.00 0.00 O ATOM 287 CG2 THR A 18 5.029 1.337 7.238 1.00 0.00 C ATOM 0 H THR A 18 2.854 -1.316 8.121 1.00 0.00 H new ATOM 0 HA THR A 18 4.311 -0.584 5.567 1.00 0.00 H new ATOM 0 HB THR A 18 6.255 -0.430 7.313 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.490 0.073 9.451 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.685 1.910 7.893 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.275 1.553 6.198 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.992 1.613 7.431 1.00 0.00 H new ATOM 295 N THR A 19 5.708 -2.727 5.692 1.00 0.00 N ATOM 296 CA THR A 19 6.194 -4.136 5.578 1.00 0.00 C ATOM 297 C THR A 19 7.655 -4.161 5.114 1.00 0.00 C ATOM 298 O THR A 19 8.309 -3.138 5.037 1.00 0.00 O ATOM 299 CB THR A 19 5.278 -4.793 4.537 1.00 0.00 C ATOM 300 OG1 THR A 19 5.672 -6.146 4.353 1.00 0.00 O ATOM 301 CG2 THR A 19 5.375 -4.046 3.202 1.00 0.00 C ATOM 0 H THR A 19 6.179 -2.057 5.084 1.00 0.00 H new ATOM 0 HA THR A 19 6.161 -4.661 6.532 1.00 0.00 H new ATOM 0 HB THR A 19 4.248 -4.753 4.891 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.616 -6.377 3.402 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.721 -4.521 2.471 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.070 -3.009 3.342 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.403 -4.076 2.842 1.00 0.00 H new ATOM 309 N GLU A 20 8.167 -5.326 4.806 1.00 0.00 N ATOM 310 CA GLU A 20 9.584 -5.433 4.346 1.00 0.00 C ATOM 311 C GLU A 20 9.633 -5.940 2.902 1.00 0.00 C ATOM 312 O GLU A 20 9.346 -7.090 2.631 1.00 0.00 O ATOM 313 CB GLU A 20 10.232 -6.446 5.291 1.00 0.00 C ATOM 314 CG GLU A 20 11.728 -6.149 5.415 1.00 0.00 C ATOM 315 CD GLU A 20 12.259 -6.737 6.724 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.994 -7.900 6.978 1.00 0.00 O ATOM 317 OE2 GLU A 20 12.922 -6.014 7.449 1.00 0.00 O ATOM 0 H GLU A 20 7.662 -6.211 4.854 1.00 0.00 H new ATOM 0 HA GLU A 20 10.098 -4.472 4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.759 -6.398 6.272 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.082 -7.458 4.914 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.266 -6.575 4.568 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.899 -5.073 5.392 1.00 0.00 H new ATOM 324 N ALA A 21 9.995 -5.087 1.977 1.00 0.00 N ATOM 325 CA ALA A 21 10.066 -5.512 0.547 1.00 0.00 C ATOM 326 C ALA A 21 11.317 -4.929 -0.115 1.00 0.00 C ATOM 327 O ALA A 21 11.667 -3.784 0.103 1.00 0.00 O ATOM 328 CB ALA A 21 8.802 -4.943 -0.099 1.00 0.00 C ATOM 0 H ALA A 21 10.245 -4.114 2.151 1.00 0.00 H new ATOM 0 HA ALA A 21 10.125 -6.595 0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.780 -5.213 -1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.923 -5.353 0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.801 -3.857 -0.002 1.00 0.00 H new ATOM 334 N VAL A 22 11.992 -5.711 -0.921 1.00 0.00 N ATOM 335 CA VAL A 22 13.224 -5.217 -1.602 1.00 0.00 C ATOM 336 C VAL A 22 12.913 -3.967 -2.436 1.00 0.00 C ATOM 337 O VAL A 22 13.751 -3.101 -2.605 1.00 0.00 O ATOM 338 CB VAL A 22 13.679 -6.378 -2.494 1.00 0.00 C ATOM 339 CG1 VAL A 22 14.005 -7.595 -1.626 1.00 0.00 C ATOM 340 CG2 VAL A 22 12.574 -6.747 -3.492 1.00 0.00 C ATOM 0 H VAL A 22 11.739 -6.675 -1.136 1.00 0.00 H new ATOM 0 HA VAL A 22 14.000 -4.927 -0.893 1.00 0.00 H new ATOM 0 HB VAL A 22 14.568 -6.070 -3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 22 14.328 -8.419 -2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 22 14.803 -7.341 -0.928 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.117 -7.893 -1.069 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.911 -7.573 -4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.678 -7.046 -2.948 1.00 0.00 H new ATOM 0 HG23 VAL A 22 12.347 -5.885 -4.119 1.00 0.00 H new ATOM 350 N ASP A 23 11.711 -3.863 -2.947 1.00 0.00 N ATOM 351 CA ASP A 23 11.331 -2.664 -3.759 1.00 0.00 C ATOM 352 C ASP A 23 9.834 -2.693 -4.080 1.00 0.00 C ATOM 353 O ASP A 23 9.121 -3.593 -3.678 1.00 0.00 O ATOM 354 CB ASP A 23 12.165 -2.735 -5.048 1.00 0.00 C ATOM 355 CG ASP A 23 11.975 -4.090 -5.744 1.00 0.00 C ATOM 356 OD1 ASP A 23 10.944 -4.708 -5.537 1.00 0.00 O ATOM 357 OD2 ASP A 23 12.869 -4.485 -6.474 1.00 0.00 O ATOM 0 H ASP A 23 10.974 -4.559 -2.837 1.00 0.00 H new ATOM 0 HA ASP A 23 11.525 -1.738 -3.218 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.871 -1.930 -5.722 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.219 -2.586 -4.814 1.00 0.00 H new ATOM 362 N ALA A 24 9.353 -1.706 -4.797 1.00 0.00 N ATOM 363 CA ALA A 24 7.899 -1.656 -5.146 1.00 0.00 C ATOM 364 C ALA A 24 7.461 -2.947 -5.850 1.00 0.00 C ATOM 365 O ALA A 24 6.302 -3.316 -5.818 1.00 0.00 O ATOM 366 CB ALA A 24 7.752 -0.460 -6.089 1.00 0.00 C ATOM 0 H ALA A 24 9.908 -0.930 -5.157 1.00 0.00 H new ATOM 0 HA ALA A 24 7.276 -1.558 -4.257 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.709 -0.359 -6.389 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.072 0.448 -5.578 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.370 -0.616 -6.973 1.00 0.00 H new ATOM 372 N ALA A 25 8.379 -3.630 -6.487 1.00 0.00 N ATOM 373 CA ALA A 25 8.021 -4.896 -7.199 1.00 0.00 C ATOM 374 C ALA A 25 7.450 -5.925 -6.216 1.00 0.00 C ATOM 375 O ALA A 25 6.693 -6.799 -6.595 1.00 0.00 O ATOM 376 CB ALA A 25 9.334 -5.406 -7.798 1.00 0.00 C ATOM 0 H ALA A 25 9.362 -3.365 -6.545 1.00 0.00 H new ATOM 0 HA ALA A 25 7.260 -4.730 -7.961 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.151 -6.335 -8.338 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.734 -4.660 -8.485 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.053 -5.586 -6.999 1.00 0.00 H new ATOM 382 N THR A 26 7.811 -5.831 -4.960 1.00 0.00 N ATOM 383 CA THR A 26 7.295 -6.807 -3.951 1.00 0.00 C ATOM 384 C THR A 26 6.375 -6.107 -2.943 1.00 0.00 C ATOM 385 O THR A 26 5.509 -6.724 -2.353 1.00 0.00 O ATOM 386 CB THR A 26 8.545 -7.346 -3.253 1.00 0.00 C ATOM 387 OG1 THR A 26 9.510 -7.708 -4.231 1.00 0.00 O ATOM 388 CG2 THR A 26 8.179 -8.572 -2.417 1.00 0.00 C ATOM 0 H THR A 26 8.441 -5.120 -4.590 1.00 0.00 H new ATOM 0 HA THR A 26 6.706 -7.600 -4.411 1.00 0.00 H new ATOM 0 HB THR A 26 8.957 -6.576 -2.600 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.158 -8.329 -3.837 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.071 -8.954 -1.921 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.438 -8.293 -1.667 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.766 -9.345 -3.066 1.00 0.00 H new ATOM 396 N ALA A 27 6.559 -4.826 -2.742 1.00 0.00 N ATOM 397 CA ALA A 27 5.698 -4.080 -1.769 1.00 0.00 C ATOM 398 C ALA A 27 4.219 -4.196 -2.159 1.00 0.00 C ATOM 399 O ALA A 27 3.376 -4.510 -1.340 1.00 0.00 O ATOM 400 CB ALA A 27 6.158 -2.624 -1.862 1.00 0.00 C ATOM 0 H ALA A 27 7.269 -4.262 -3.210 1.00 0.00 H new ATOM 0 HA ALA A 27 5.791 -4.476 -0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.572 -2.013 -1.176 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.213 -2.558 -1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.017 -2.262 -2.881 1.00 0.00 H new ATOM 406 N GLU A 28 3.905 -3.943 -3.404 1.00 0.00 N ATOM 407 CA GLU A 28 2.482 -4.034 -3.859 1.00 0.00 C ATOM 408 C GLU A 28 1.954 -5.459 -3.681 1.00 0.00 C ATOM 409 O GLU A 28 0.806 -5.658 -3.348 1.00 0.00 O ATOM 410 CB GLU A 28 2.510 -3.656 -5.342 1.00 0.00 C ATOM 411 CG GLU A 28 1.078 -3.513 -5.862 1.00 0.00 C ATOM 412 CD GLU A 28 1.056 -3.757 -7.372 1.00 0.00 C ATOM 413 OE1 GLU A 28 1.392 -2.841 -8.104 1.00 0.00 O ATOM 414 OE2 GLU A 28 0.705 -4.855 -7.770 1.00 0.00 O ATOM 0 H GLU A 28 4.573 -3.677 -4.127 1.00 0.00 H new ATOM 0 HA GLU A 28 1.827 -3.380 -3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.053 -2.721 -5.479 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.040 -4.419 -5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.424 -4.225 -5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.697 -2.517 -5.638 1.00 0.00 H new ATOM 421 N LYS A 29 2.780 -6.450 -3.902 1.00 0.00 N ATOM 422 CA LYS A 29 2.316 -7.868 -3.747 1.00 0.00 C ATOM 423 C LYS A 29 1.762 -8.107 -2.338 1.00 0.00 C ATOM 424 O LYS A 29 0.768 -8.787 -2.162 1.00 0.00 O ATOM 425 CB LYS A 29 3.555 -8.728 -3.984 1.00 0.00 C ATOM 426 CG LYS A 29 3.671 -9.066 -5.471 1.00 0.00 C ATOM 427 CD LYS A 29 4.520 -10.327 -5.643 1.00 0.00 C ATOM 428 CE LYS A 29 4.789 -10.565 -7.131 1.00 0.00 C ATOM 429 NZ LYS A 29 5.854 -11.605 -7.168 1.00 0.00 N ATOM 0 H LYS A 29 3.755 -6.342 -4.183 1.00 0.00 H new ATOM 0 HA LYS A 29 1.514 -8.107 -4.445 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.447 -8.197 -3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.491 -9.644 -3.397 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.680 -9.221 -5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.124 -8.234 -6.010 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.462 -10.220 -5.105 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.004 -11.186 -5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.889 -10.903 -7.646 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.114 -9.649 -7.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.093 -11.822 -8.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.700 -11.253 -6.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.514 -12.467 -6.697 1.00 0.00 H new ATOM 443 N VAL A 30 2.397 -7.553 -1.337 1.00 0.00 N ATOM 444 CA VAL A 30 1.913 -7.743 0.064 1.00 0.00 C ATOM 445 C VAL A 30 0.782 -6.755 0.368 1.00 0.00 C ATOM 446 O VAL A 30 -0.232 -7.118 0.934 1.00 0.00 O ATOM 447 CB VAL A 30 3.135 -7.460 0.946 1.00 0.00 C ATOM 448 CG1 VAL A 30 2.752 -7.579 2.424 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.238 -8.473 0.628 1.00 0.00 C ATOM 0 H VAL A 30 3.233 -6.975 -1.430 1.00 0.00 H new ATOM 0 HA VAL A 30 1.513 -8.742 0.235 1.00 0.00 H new ATOM 0 HB VAL A 30 3.492 -6.450 0.747 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.626 -7.377 3.044 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.968 -6.858 2.656 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.390 -8.587 2.626 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.107 -8.273 1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.874 -9.481 0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.519 -8.387 -0.422 1.00 0.00 H new ATOM 459 N PHE A 31 0.955 -5.511 0.001 1.00 0.00 N ATOM 460 CA PHE A 31 -0.105 -4.494 0.273 1.00 0.00 C ATOM 461 C PHE A 31 -1.356 -4.796 -0.556 1.00 0.00 C ATOM 462 O PHE A 31 -2.468 -4.601 -0.102 1.00 0.00 O ATOM 463 CB PHE A 31 0.509 -3.150 -0.128 1.00 0.00 C ATOM 464 CG PHE A 31 1.356 -2.624 1.010 1.00 0.00 C ATOM 465 CD1 PHE A 31 0.809 -2.505 2.295 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.687 -2.258 0.781 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.593 -2.021 3.348 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.471 -1.773 1.835 1.00 0.00 C ATOM 469 CZ PHE A 31 2.924 -1.654 3.118 1.00 0.00 C ATOM 0 H PHE A 31 1.784 -5.156 -0.475 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.416 -4.494 1.318 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.118 -3.269 -1.024 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.278 -2.436 -0.370 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.218 -2.787 2.472 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.110 -2.350 -0.209 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.171 -1.931 4.338 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.498 -1.491 1.658 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.529 -1.279 3.930 1.00 0.00 H new ATOM 479 N LYS A 32 -1.184 -5.281 -1.762 1.00 0.00 N ATOM 480 CA LYS A 32 -2.370 -5.607 -2.611 1.00 0.00 C ATOM 481 C LYS A 32 -3.177 -6.725 -1.947 1.00 0.00 C ATOM 482 O LYS A 32 -4.389 -6.666 -1.871 1.00 0.00 O ATOM 483 CB LYS A 32 -1.806 -6.077 -3.955 1.00 0.00 C ATOM 484 CG LYS A 32 -2.958 -6.393 -4.911 1.00 0.00 C ATOM 485 CD LYS A 32 -2.442 -6.405 -6.351 1.00 0.00 C ATOM 486 CE LYS A 32 -3.578 -6.799 -7.297 1.00 0.00 C ATOM 487 NZ LYS A 32 -3.553 -8.289 -7.329 1.00 0.00 N ATOM 0 H LYS A 32 -0.278 -5.464 -2.193 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.033 -4.751 -2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.166 -5.305 -4.383 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.186 -6.962 -3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.395 -7.360 -4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.748 -5.649 -4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.056 -5.421 -6.619 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.615 -7.108 -6.446 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.538 -6.428 -6.938 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.427 -6.380 -8.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.305 -8.635 -7.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.630 -8.613 -7.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.707 -8.659 -6.369 1.00 0.00 H new ATOM 501 N GLN A 33 -2.504 -7.736 -1.455 1.00 0.00 N ATOM 502 CA GLN A 33 -3.223 -8.856 -0.776 1.00 0.00 C ATOM 503 C GLN A 33 -3.909 -8.334 0.483 1.00 0.00 C ATOM 504 O GLN A 33 -4.951 -8.813 0.886 1.00 0.00 O ATOM 505 CB GLN A 33 -2.141 -9.882 -0.423 1.00 0.00 C ATOM 506 CG GLN A 33 -2.782 -11.102 0.249 1.00 0.00 C ATOM 507 CD GLN A 33 -3.756 -11.783 -0.719 1.00 0.00 C ATOM 508 OE1 GLN A 33 -4.853 -12.143 -0.341 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.400 -11.976 -1.960 1.00 0.00 N ATOM 0 H GLN A 33 -1.489 -7.833 -1.495 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.995 -9.298 -1.405 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -1.610 -10.189 -1.324 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.405 -9.433 0.244 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.009 -11.807 0.555 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.309 -10.795 1.152 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -2.479 -11.674 -2.279 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.042 -12.428 -2.610 1.00 0.00 H new ATOM 518 N TYR A 34 -3.329 -7.338 1.088 1.00 0.00 N ATOM 519 CA TYR A 34 -3.929 -6.737 2.317 1.00 0.00 C ATOM 520 C TYR A 34 -5.208 -5.982 1.922 1.00 0.00 C ATOM 521 O TYR A 34 -6.229 -6.086 2.574 1.00 0.00 O ATOM 522 CB TYR A 34 -2.830 -5.793 2.858 1.00 0.00 C ATOM 523 CG TYR A 34 -3.410 -4.724 3.762 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.642 -4.998 5.111 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.713 -3.461 3.240 1.00 0.00 C ATOM 526 CE1 TYR A 34 -4.178 -4.008 5.944 1.00 0.00 C ATOM 527 CE2 TYR A 34 -4.249 -2.471 4.069 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.482 -2.744 5.423 1.00 0.00 C ATOM 529 OH TYR A 34 -5.009 -1.768 6.243 1.00 0.00 O ATOM 0 H TYR A 34 -2.456 -6.908 0.783 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.220 -7.464 3.075 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.089 -6.373 3.408 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.310 -5.322 2.023 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.408 -5.973 5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.533 -3.251 2.196 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.357 -4.219 6.988 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.483 -1.497 3.666 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.684 -1.899 7.158 1.00 0.00 H new ATOM 539 N ALA A 35 -5.148 -5.230 0.854 1.00 0.00 N ATOM 540 CA ALA A 35 -6.348 -4.468 0.400 1.00 0.00 C ATOM 541 C ALA A 35 -7.334 -5.415 -0.287 1.00 0.00 C ATOM 542 O ALA A 35 -8.530 -5.328 -0.089 1.00 0.00 O ATOM 543 CB ALA A 35 -5.812 -3.436 -0.594 1.00 0.00 C ATOM 0 H ALA A 35 -4.317 -5.111 0.275 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.878 -3.995 1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.637 -2.834 -0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.091 -2.789 -0.094 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.325 -3.949 -1.423 1.00 0.00 H new ATOM 549 N ASN A 36 -6.836 -6.317 -1.093 1.00 0.00 N ATOM 550 CA ASN A 36 -7.730 -7.279 -1.802 1.00 0.00 C ATOM 551 C ASN A 36 -8.540 -8.098 -0.793 1.00 0.00 C ATOM 552 O ASN A 36 -9.699 -8.397 -1.011 1.00 0.00 O ATOM 553 CB ASN A 36 -6.794 -8.190 -2.600 1.00 0.00 C ATOM 554 CG ASN A 36 -7.612 -9.034 -3.580 1.00 0.00 C ATOM 555 OD1 ASN A 36 -8.380 -8.506 -4.359 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.477 -10.332 -3.575 1.00 0.00 N ATOM 0 H ASN A 36 -5.842 -6.429 -1.291 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.446 -6.769 -2.446 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.063 -7.591 -3.143 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.237 -8.838 -1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.016 -10.903 -4.225 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.832 -10.775 -2.921 1.00 0.00 H new ATOM 563 N ASP A 37 -7.934 -8.460 0.309 1.00 0.00 N ATOM 564 CA ASP A 37 -8.660 -9.261 1.342 1.00 0.00 C ATOM 565 C ASP A 37 -9.731 -8.400 2.017 1.00 0.00 C ATOM 566 O ASP A 37 -10.880 -8.788 2.112 1.00 0.00 O ATOM 567 CB ASP A 37 -7.590 -9.679 2.354 1.00 0.00 C ATOM 568 CG ASP A 37 -8.131 -10.809 3.234 1.00 0.00 C ATOM 569 OD1 ASP A 37 -8.937 -10.521 4.104 1.00 0.00 O ATOM 570 OD2 ASP A 37 -7.730 -11.941 3.023 1.00 0.00 O ATOM 0 H ASP A 37 -6.966 -8.235 0.539 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.167 -10.124 0.912 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.691 -10.008 1.833 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.306 -8.827 2.972 1.00 0.00 H new ATOM 575 N ASN A 38 -9.362 -7.233 2.481 1.00 0.00 N ATOM 576 CA ASN A 38 -10.357 -6.338 3.149 1.00 0.00 C ATOM 577 C ASN A 38 -11.350 -5.797 2.118 1.00 0.00 C ATOM 578 O ASN A 38 -12.550 -5.865 2.306 1.00 0.00 O ATOM 579 CB ASN A 38 -9.532 -5.199 3.752 1.00 0.00 C ATOM 580 CG ASN A 38 -8.740 -5.723 4.951 1.00 0.00 C ATOM 581 OD1 ASN A 38 -9.260 -6.466 5.759 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.494 -5.366 5.101 1.00 0.00 N ATOM 0 H ASN A 38 -8.414 -6.860 2.426 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.938 -6.861 3.909 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.852 -4.792 3.003 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.188 -4.386 4.063 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.957 -5.711 5.897 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.057 -4.742 4.423 1.00 0.00 H new ATOM 589 N GLY A 39 -10.855 -5.265 1.030 1.00 0.00 N ATOM 590 CA GLY A 39 -11.759 -4.720 -0.023 1.00 0.00 C ATOM 591 C GLY A 39 -11.378 -3.270 -0.332 1.00 0.00 C ATOM 592 O GLY A 39 -12.219 -2.390 -0.334 1.00 0.00 O ATOM 0 H GLY A 39 -9.859 -5.185 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.687 -5.325 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.795 -4.770 0.312 1.00 0.00 H new ATOM 596 N ILE A 40 -10.120 -3.016 -0.597 1.00 0.00 N ATOM 597 CA ILE A 40 -9.687 -1.620 -0.911 1.00 0.00 C ATOM 598 C ILE A 40 -9.166 -1.536 -2.349 1.00 0.00 C ATOM 599 O ILE A 40 -7.977 -1.426 -2.582 1.00 0.00 O ATOM 600 CB ILE A 40 -8.573 -1.296 0.092 1.00 0.00 C ATOM 601 CG1 ILE A 40 -9.137 -1.388 1.516 1.00 0.00 C ATOM 602 CG2 ILE A 40 -8.047 0.127 -0.158 1.00 0.00 C ATOM 603 CD1 ILE A 40 -8.019 -1.158 2.537 1.00 0.00 C ATOM 0 H ILE A 40 -9.376 -3.714 -0.609 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.511 -0.911 -0.832 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.756 -2.007 -0.029 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.924 -0.647 1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.590 -2.367 1.674 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.256 0.353 0.557 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.651 0.196 -1.171 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.861 0.842 -0.037 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.428 -1.225 3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.246 -1.916 2.408 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.586 -0.169 2.386 1.00 0.00 H new ATOM 615 N ASP A 41 -10.053 -1.564 -3.310 1.00 0.00 N ATOM 616 CA ASP A 41 -9.626 -1.460 -4.736 1.00 0.00 C ATOM 617 C ASP A 41 -9.801 -0.014 -5.203 1.00 0.00 C ATOM 618 O ASP A 41 -10.230 0.250 -6.310 1.00 0.00 O ATOM 619 CB ASP A 41 -10.561 -2.396 -5.504 1.00 0.00 C ATOM 620 CG ASP A 41 -9.849 -2.912 -6.756 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.159 -2.129 -7.387 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.006 -4.083 -7.062 1.00 0.00 O ATOM 0 H ASP A 41 -11.059 -1.655 -3.167 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.582 -1.732 -4.889 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.857 -3.232 -4.870 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.473 -1.868 -5.783 1.00 0.00 H new ATOM 627 N GLY A 42 -9.482 0.920 -4.346 1.00 0.00 N ATOM 628 CA GLY A 42 -9.630 2.360 -4.690 1.00 0.00 C ATOM 629 C GLY A 42 -8.685 2.735 -5.826 1.00 0.00 C ATOM 630 O GLY A 42 -8.527 2.008 -6.788 1.00 0.00 O ATOM 0 H GLY A 42 -9.120 0.741 -3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.660 2.567 -4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.418 2.973 -3.814 1.00 0.00 H new ATOM 634 N GLU A 43 -8.049 3.871 -5.707 1.00 0.00 N ATOM 635 CA GLU A 43 -7.101 4.322 -6.751 1.00 0.00 C ATOM 636 C GLU A 43 -5.687 4.294 -6.182 1.00 0.00 C ATOM 637 O GLU A 43 -5.342 5.075 -5.315 1.00 0.00 O ATOM 638 CB GLU A 43 -7.524 5.750 -7.097 1.00 0.00 C ATOM 639 CG GLU A 43 -8.893 5.727 -7.779 1.00 0.00 C ATOM 640 CD GLU A 43 -8.708 5.589 -9.292 1.00 0.00 C ATOM 641 OE1 GLU A 43 -7.930 4.741 -9.699 1.00 0.00 O ATOM 642 OE2 GLU A 43 -9.347 6.333 -10.017 1.00 0.00 O ATOM 0 H GLU A 43 -8.152 4.509 -4.918 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.112 3.687 -7.637 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.567 6.357 -6.193 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.786 6.210 -7.755 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.487 4.897 -7.397 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.440 6.642 -7.551 1.00 0.00 H new ATOM 649 N TRP A 44 -4.879 3.378 -6.641 1.00 0.00 N ATOM 650 CA TRP A 44 -3.501 3.264 -6.107 1.00 0.00 C ATOM 651 C TRP A 44 -2.562 4.297 -6.720 1.00 0.00 C ATOM 652 O TRP A 44 -2.639 4.626 -7.888 1.00 0.00 O ATOM 653 CB TRP A 44 -3.052 1.850 -6.454 1.00 0.00 C ATOM 654 CG TRP A 44 -3.717 0.908 -5.512 1.00 0.00 C ATOM 655 CD1 TRP A 44 -5.034 0.601 -5.526 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.132 0.164 -4.406 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.294 -0.288 -4.500 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.153 -0.586 -3.780 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.826 0.069 -3.892 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.890 -1.400 -2.682 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.557 -0.753 -2.786 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.588 -1.485 -2.181 1.00 0.00 C ATOM 0 H TRP A 44 -5.119 2.702 -7.366 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.480 3.452 -5.034 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.317 1.609 -7.483 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.968 1.765 -6.375 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.762 0.987 -6.224 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.215 -0.677 -4.299 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.026 0.631 -4.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.688 -1.963 -2.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.551 -0.822 -2.400 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.377 -2.114 -1.329 1.00 0.00 H new ATOM 673 N THR A 45 -1.662 4.786 -5.920 1.00 0.00 N ATOM 674 CA THR A 45 -0.668 5.784 -6.392 1.00 0.00 C ATOM 675 C THR A 45 0.560 5.697 -5.491 1.00 0.00 C ATOM 676 O THR A 45 0.447 5.646 -4.280 1.00 0.00 O ATOM 677 CB THR A 45 -1.343 7.150 -6.264 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.142 7.181 -5.090 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.222 7.403 -7.489 1.00 0.00 C ATOM 0 H THR A 45 -1.571 4.530 -4.937 1.00 0.00 H new ATOM 0 HA THR A 45 -0.351 5.613 -7.421 1.00 0.00 H new ATOM 0 HB THR A 45 -0.579 7.925 -6.200 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.572 8.058 -5.010 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.703 8.377 -7.397 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.606 7.386 -8.388 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.984 6.627 -7.556 1.00 0.00 H new ATOM 687 N TYR A 46 1.723 5.652 -6.072 1.00 0.00 N ATOM 688 CA TYR A 46 2.964 5.534 -5.256 1.00 0.00 C ATOM 689 C TYR A 46 3.657 6.902 -5.147 1.00 0.00 C ATOM 690 O TYR A 46 3.763 7.634 -6.112 1.00 0.00 O ATOM 691 CB TYR A 46 3.815 4.509 -6.031 1.00 0.00 C ATOM 692 CG TYR A 46 5.259 4.514 -5.569 1.00 0.00 C ATOM 693 CD1 TYR A 46 6.179 5.374 -6.180 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.679 3.651 -4.550 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.517 5.372 -5.772 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.014 3.650 -4.141 1.00 0.00 C ATOM 697 CZ TYR A 46 7.936 4.511 -4.753 1.00 0.00 C ATOM 698 OH TYR A 46 9.257 4.509 -4.356 1.00 0.00 O ATOM 0 H TYR A 46 1.870 5.692 -7.081 1.00 0.00 H new ATOM 0 HA TYR A 46 2.786 5.215 -4.229 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.394 3.512 -5.898 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.773 4.733 -7.097 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.856 6.039 -6.967 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.970 2.986 -4.080 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.226 6.035 -6.244 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.337 2.986 -3.353 1.00 0.00 H new ATOM 0 HH TYR A 46 9.640 5.401 -4.489 1.00 0.00 H new ATOM 708 N ASP A 47 4.130 7.236 -3.974 1.00 0.00 N ATOM 709 CA ASP A 47 4.823 8.543 -3.782 1.00 0.00 C ATOM 710 C ASP A 47 6.324 8.312 -3.594 1.00 0.00 C ATOM 711 O ASP A 47 6.752 7.720 -2.620 1.00 0.00 O ATOM 712 CB ASP A 47 4.207 9.136 -2.514 1.00 0.00 C ATOM 713 CG ASP A 47 4.485 10.640 -2.466 1.00 0.00 C ATOM 714 OD1 ASP A 47 4.487 11.256 -3.519 1.00 0.00 O ATOM 715 OD2 ASP A 47 4.690 11.150 -1.377 1.00 0.00 O ATOM 0 H ASP A 47 4.065 6.656 -3.137 1.00 0.00 H new ATOM 0 HA ASP A 47 4.705 9.208 -4.638 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.132 8.953 -2.499 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.625 8.650 -1.632 1.00 0.00 H new ATOM 720 N ASP A 48 7.122 8.772 -4.524 1.00 0.00 N ATOM 721 CA ASP A 48 8.602 8.582 -4.412 1.00 0.00 C ATOM 722 C ASP A 48 9.180 9.441 -3.279 1.00 0.00 C ATOM 723 O ASP A 48 10.279 9.203 -2.815 1.00 0.00 O ATOM 724 CB ASP A 48 9.168 9.030 -5.761 1.00 0.00 C ATOM 725 CG ASP A 48 10.552 8.411 -5.966 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.731 7.269 -5.578 1.00 0.00 O ATOM 727 OD2 ASP A 48 11.409 9.090 -6.507 1.00 0.00 O ATOM 0 H ASP A 48 6.813 9.272 -5.358 1.00 0.00 H new ATOM 0 HA ASP A 48 8.858 7.548 -4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.499 8.726 -6.567 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.236 10.117 -5.796 1.00 0.00 H new ATOM 732 N ALA A 49 8.454 10.442 -2.833 1.00 0.00 N ATOM 733 CA ALA A 49 8.965 11.320 -1.736 1.00 0.00 C ATOM 734 C ALA A 49 9.358 10.487 -0.511 1.00 0.00 C ATOM 735 O ALA A 49 10.379 10.722 0.107 1.00 0.00 O ATOM 736 CB ALA A 49 7.804 12.256 -1.394 1.00 0.00 C ATOM 0 H ALA A 49 7.528 10.687 -3.184 1.00 0.00 H new ATOM 0 HA ALA A 49 9.856 11.868 -2.041 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.105 12.932 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.532 12.836 -2.276 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.946 11.668 -1.068 1.00 0.00 H new ATOM 742 N THR A 50 8.552 9.517 -0.159 1.00 0.00 N ATOM 743 CA THR A 50 8.872 8.664 1.025 1.00 0.00 C ATOM 744 C THR A 50 8.368 7.232 0.809 1.00 0.00 C ATOM 745 O THR A 50 8.146 6.498 1.752 1.00 0.00 O ATOM 746 CB THR A 50 8.136 9.319 2.196 1.00 0.00 C ATOM 747 OG1 THR A 50 6.742 9.344 1.923 1.00 0.00 O ATOM 748 CG2 THR A 50 8.646 10.748 2.390 1.00 0.00 C ATOM 0 H THR A 50 7.685 9.279 -0.641 1.00 0.00 H new ATOM 0 HA THR A 50 9.945 8.596 1.201 1.00 0.00 H new ATOM 0 HB THR A 50 8.319 8.746 3.105 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.269 9.762 2.673 1.00 0.00 H new ATOM 0 HG21 THR A 50 8.120 11.212 3.224 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.715 10.727 2.601 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.467 11.325 1.483 1.00 0.00 H new ATOM 756 N LYS A 51 8.187 6.828 -0.429 1.00 0.00 N ATOM 757 CA LYS A 51 7.697 5.438 -0.720 1.00 0.00 C ATOM 758 C LYS A 51 6.427 5.128 0.081 1.00 0.00 C ATOM 759 O LYS A 51 6.494 4.712 1.224 1.00 0.00 O ATOM 760 CB LYS A 51 8.842 4.509 -0.291 1.00 0.00 C ATOM 761 CG LYS A 51 9.495 3.892 -1.528 1.00 0.00 C ATOM 762 CD LYS A 51 10.634 4.795 -2.008 1.00 0.00 C ATOM 763 CE LYS A 51 11.746 4.822 -0.957 1.00 0.00 C ATOM 764 NZ LYS A 51 13.008 4.952 -1.737 1.00 0.00 N ATOM 0 H LYS A 51 8.358 7.403 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 51 7.440 5.313 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.582 5.068 0.282 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.461 3.723 0.361 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.878 2.899 -1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.756 3.769 -2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.026 4.430 -2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.262 5.804 -2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.619 5.658 -0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.744 3.912 -0.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.818 4.977 -1.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 13.105 4.139 -2.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.984 5.831 -2.293 1.00 0.00 H new ATOM 778 N THR A 52 5.274 5.328 -0.507 1.00 0.00 N ATOM 779 CA THR A 52 4.006 5.045 0.229 1.00 0.00 C ATOM 780 C THR A 52 2.846 4.788 -0.740 1.00 0.00 C ATOM 781 O THR A 52 2.333 5.699 -1.361 1.00 0.00 O ATOM 782 CB THR A 52 3.745 6.307 1.053 1.00 0.00 C ATOM 783 OG1 THR A 52 4.881 6.585 1.860 1.00 0.00 O ATOM 784 CG2 THR A 52 2.522 6.095 1.947 1.00 0.00 C ATOM 0 H THR A 52 5.157 5.673 -1.460 1.00 0.00 H new ATOM 0 HA THR A 52 4.088 4.151 0.848 1.00 0.00 H new ATOM 0 HB THR A 52 3.559 7.146 0.383 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.394 5.762 1.997 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.339 6.996 2.533 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.651 5.882 1.327 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.703 5.256 2.619 1.00 0.00 H new ATOM 792 N PHE A 53 2.415 3.554 -0.851 1.00 0.00 N ATOM 793 CA PHE A 53 1.266 3.233 -1.756 1.00 0.00 C ATOM 794 C PHE A 53 0.016 3.949 -1.238 1.00 0.00 C ATOM 795 O PHE A 53 -0.264 3.927 -0.054 1.00 0.00 O ATOM 796 CB PHE A 53 1.089 1.714 -1.665 1.00 0.00 C ATOM 797 CG PHE A 53 2.196 1.023 -2.426 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.424 0.768 -1.803 1.00 0.00 C ATOM 799 CD2 PHE A 53 1.991 0.631 -3.754 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.446 0.123 -2.508 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.014 -0.014 -4.459 1.00 0.00 C ATOM 802 CZ PHE A 53 4.241 -0.269 -3.836 1.00 0.00 C ATOM 0 H PHE A 53 2.809 2.755 -0.354 1.00 0.00 H new ATOM 0 HA PHE A 53 1.435 3.551 -2.785 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.101 1.399 -0.622 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.120 1.427 -2.073 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.582 1.069 -0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.044 0.826 -4.235 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.393 -0.072 -2.027 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.856 -0.315 -5.484 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.029 -0.768 -4.380 1.00 0.00 H new ATOM 812 N THR A 54 -0.717 4.614 -2.097 1.00 0.00 N ATOM 813 CA THR A 54 -1.924 5.358 -1.609 1.00 0.00 C ATOM 814 C THR A 54 -3.221 4.944 -2.330 1.00 0.00 C ATOM 815 O THR A 54 -3.520 5.431 -3.404 1.00 0.00 O ATOM 816 CB THR A 54 -1.600 6.828 -1.899 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.375 7.172 -1.267 1.00 0.00 O ATOM 818 CG2 THR A 54 -2.717 7.728 -1.365 1.00 0.00 C ATOM 0 H THR A 54 -0.538 4.675 -3.099 1.00 0.00 H new ATOM 0 HA THR A 54 -2.111 5.150 -0.556 1.00 0.00 H new ATOM 0 HB THR A 54 -1.514 6.969 -2.976 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.164 8.111 -1.452 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.477 8.770 -1.576 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.658 7.467 -1.850 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.813 7.589 -0.288 1.00 0.00 H new ATOM 826 N VAL A 55 -4.021 4.090 -1.718 1.00 0.00 N ATOM 827 CA VAL A 55 -5.321 3.702 -2.336 1.00 0.00 C ATOM 828 C VAL A 55 -6.453 4.470 -1.638 1.00 0.00 C ATOM 829 O VAL A 55 -6.252 5.074 -0.600 1.00 0.00 O ATOM 830 CB VAL A 55 -5.493 2.178 -2.148 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.652 1.824 -0.673 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.743 1.715 -2.899 1.00 0.00 C ATOM 0 H VAL A 55 -3.822 3.651 -0.819 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.346 3.944 -3.398 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.604 1.682 -2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.771 0.746 -0.568 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.767 2.146 -0.124 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.531 2.327 -0.271 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.868 0.640 -2.769 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.617 2.233 -2.504 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.635 1.942 -3.960 1.00 0.00 H new ATOM 842 N THR A 56 -7.629 4.450 -2.199 1.00 0.00 N ATOM 843 CA THR A 56 -8.775 5.178 -1.586 1.00 0.00 C ATOM 844 C THR A 56 -10.098 4.620 -2.121 1.00 0.00 C ATOM 845 O THR A 56 -10.441 4.820 -3.273 1.00 0.00 O ATOM 846 CB THR A 56 -8.579 6.623 -2.041 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.334 7.104 -1.552 1.00 0.00 O ATOM 848 CG2 THR A 56 -9.712 7.509 -1.511 1.00 0.00 C ATOM 0 H THR A 56 -7.848 3.956 -3.064 1.00 0.00 H new ATOM 0 HA THR A 56 -8.810 5.083 -0.501 1.00 0.00 H new ATOM 0 HB THR A 56 -8.588 6.656 -3.130 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.017 6.518 -0.833 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.557 8.535 -1.844 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.667 7.144 -1.890 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.719 7.478 -0.421 1.00 0.00 H new ATOM 856 N GLU A 57 -10.838 3.925 -1.295 1.00 0.00 N ATOM 857 CA GLU A 57 -12.141 3.351 -1.750 1.00 0.00 C ATOM 858 C GLU A 57 -13.263 4.377 -1.567 1.00 0.00 C ATOM 859 O GLU A 57 -13.499 4.773 -0.438 1.00 0.00 O ATOM 860 CB GLU A 57 -12.374 2.136 -0.852 1.00 0.00 C ATOM 861 CG GLU A 57 -13.041 1.023 -1.663 1.00 0.00 C ATOM 862 CD GLU A 57 -14.531 1.330 -1.825 1.00 0.00 C ATOM 863 OE1 GLU A 57 -14.850 2.238 -2.576 1.00 0.00 O ATOM 864 OE2 GLU A 57 -15.327 0.653 -1.197 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.868 4.747 -2.560 1.00 0.00 O ATOM 0 H GLU A 57 -10.596 3.730 -0.324 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.127 3.080 -2.806 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.426 1.785 -0.444 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.003 2.411 -0.006 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.568 0.938 -2.641 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.909 0.064 -1.161 1.00 0.00 H new TER 872 GLU A 57