USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 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 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 THR OG1 : rot -22:sc= 0.293! USER MOD Set 2.1: A 17 THR OG1 : rot -55:sc= -1.96! USER MOD Set 2.2: A 34 TYR OH : rot 81:sc= 0.0451 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 143:sc= -0.0297 (180deg=-0.982) USER MOD Single : A 2 THR OG1 : rot 129:sc= 0.332 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -130:sc= 0.142 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 136:sc= 0.106 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.161 USER MOD Single : A 26 THR OG1 : rot -150:sc=-0.00363 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -136:sc= 0.285 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.48) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= -2.59 X(o=-2.6,f=-2.7) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.12 USER MOD Single : A 46 TYR OH : rot 123:sc= -3.51 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 Single : A 56 THR OG1 : rot -19:sc= -0.0971 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.467 -0.725 2.693 1.00 0.00 N ATOM 2 CA MET A 1 16.086 -1.288 2.627 1.00 0.00 C ATOM 3 C MET A 1 15.090 -0.201 2.208 1.00 0.00 C ATOM 4 O MET A 1 15.278 0.967 2.492 1.00 0.00 O ATOM 5 CB MET A 1 15.786 -1.787 4.047 1.00 0.00 C ATOM 6 CG MET A 1 15.896 -0.630 5.046 1.00 0.00 C ATOM 7 SD MET A 1 15.333 -1.184 6.674 1.00 0.00 S ATOM 8 CE MET A 1 16.564 -0.291 7.655 1.00 0.00 C ATOM 0 H1 MET A 1 17.979 -1.154 3.490 1.00 0.00 H new ATOM 0 H2 MET A 1 17.970 -0.933 1.807 1.00 0.00 H new ATOM 0 H3 MET A 1 17.416 0.305 2.828 1.00 0.00 H new ATOM 0 HA MET A 1 16.002 -2.090 1.894 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.785 -2.217 4.086 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.484 -2.579 4.318 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.928 -0.283 5.105 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.294 0.214 4.709 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.401 -0.492 8.714 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.564 -0.621 7.372 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.470 0.779 7.471 1.00 0.00 H new ATOM 20 N THR A 2 14.034 -0.581 1.533 1.00 0.00 N ATOM 21 CA THR A 2 13.021 0.423 1.089 1.00 0.00 C ATOM 22 C THR A 2 11.699 0.209 1.832 1.00 0.00 C ATOM 23 O THR A 2 11.023 -0.783 1.638 1.00 0.00 O ATOM 24 CB THR A 2 12.842 0.168 -0.408 1.00 0.00 C ATOM 25 OG1 THR A 2 14.102 0.268 -1.057 1.00 0.00 O ATOM 26 CG2 THR A 2 11.881 1.203 -0.992 1.00 0.00 C ATOM 0 H THR A 2 13.830 -1.545 1.270 1.00 0.00 H new ATOM 0 HA THR A 2 13.337 1.446 1.295 1.00 0.00 H new ATOM 0 HB THR A 2 12.432 -0.830 -0.561 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.250 -0.528 -1.609 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.754 1.020 -2.059 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.915 1.125 -0.493 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.288 2.203 -0.841 1.00 0.00 H new ATOM 34 N THR A 3 11.332 1.135 2.681 1.00 0.00 N ATOM 35 CA THR A 3 10.065 1.002 3.442 1.00 0.00 C ATOM 36 C THR A 3 8.939 1.769 2.743 1.00 0.00 C ATOM 37 O THR A 3 8.767 2.956 2.950 1.00 0.00 O ATOM 38 CB THR A 3 10.360 1.609 4.815 1.00 0.00 C ATOM 39 OG1 THR A 3 11.500 0.975 5.376 1.00 0.00 O ATOM 40 CG2 THR A 3 9.155 1.406 5.735 1.00 0.00 C ATOM 0 H THR A 3 11.864 1.983 2.877 1.00 0.00 H new ATOM 0 HA THR A 3 9.738 -0.035 3.517 1.00 0.00 H new ATOM 0 HB THR A 3 10.554 2.676 4.707 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.691 1.364 6.255 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.367 1.839 6.713 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.281 1.894 5.303 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.957 0.340 5.845 1.00 0.00 H new ATOM 48 N PHE A 4 8.171 1.099 1.921 1.00 0.00 N ATOM 49 CA PHE A 4 7.051 1.787 1.207 1.00 0.00 C ATOM 50 C PHE A 4 5.921 2.106 2.191 1.00 0.00 C ATOM 51 O PHE A 4 5.903 1.617 3.304 1.00 0.00 O ATOM 52 CB PHE A 4 6.575 0.791 0.147 1.00 0.00 C ATOM 53 CG PHE A 4 7.663 0.582 -0.876 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.832 1.501 -1.918 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.501 -0.534 -0.783 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.841 1.302 -2.868 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.509 -0.734 -1.732 1.00 0.00 C ATOM 58 CZ PHE A 4 9.679 0.184 -2.775 1.00 0.00 C ATOM 0 H PHE A 4 8.271 0.105 1.713 1.00 0.00 H new ATOM 0 HA PHE A 4 7.365 2.731 0.761 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.316 -0.158 0.616 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.673 1.164 -0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.185 2.363 -1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.370 -1.242 0.022 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.973 2.011 -3.672 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.156 -1.596 -1.660 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.457 0.030 -3.508 1.00 0.00 H new ATOM 68 N LYS A 5 4.982 2.924 1.787 1.00 0.00 N ATOM 69 CA LYS A 5 3.850 3.280 2.695 1.00 0.00 C ATOM 70 C LYS A 5 2.516 3.159 1.954 1.00 0.00 C ATOM 71 O LYS A 5 2.256 3.876 1.007 1.00 0.00 O ATOM 72 CB LYS A 5 4.110 4.732 3.099 1.00 0.00 C ATOM 73 CG LYS A 5 5.026 4.765 4.325 1.00 0.00 C ATOM 74 CD LYS A 5 5.661 6.151 4.452 1.00 0.00 C ATOM 75 CE LYS A 5 6.939 6.207 3.611 1.00 0.00 C ATOM 76 NZ LYS A 5 7.025 7.616 3.136 1.00 0.00 N ATOM 0 H LYS A 5 4.951 3.361 0.866 1.00 0.00 H new ATOM 0 HA LYS A 5 3.791 2.619 3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.571 5.273 2.273 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.168 5.233 3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.456 4.531 5.224 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.802 4.005 4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.960 6.916 4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.891 6.363 5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.813 5.936 4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.892 5.510 2.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.185 7.627 2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.136 8.110 3.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.814 8.096 3.614 1.00 0.00 H new ATOM 90 N LEU A 6 1.671 2.255 2.380 1.00 0.00 N ATOM 91 CA LEU A 6 0.351 2.077 1.709 1.00 0.00 C ATOM 92 C LEU A 6 -0.722 2.900 2.424 1.00 0.00 C ATOM 93 O LEU A 6 -1.095 2.596 3.542 1.00 0.00 O ATOM 94 CB LEU A 6 0.040 0.579 1.857 1.00 0.00 C ATOM 95 CG LEU A 6 -0.782 0.006 0.668 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.720 -1.084 1.200 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.633 1.081 -0.039 1.00 0.00 C ATOM 0 H LEU A 6 1.841 1.630 3.168 1.00 0.00 H new ATOM 0 HA LEU A 6 0.370 2.402 0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.976 0.027 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.512 0.418 2.783 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.074 -0.389 -0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.304 -1.496 0.376 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.131 -1.878 1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.393 -0.655 1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.186 0.625 -0.861 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.334 1.516 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.981 1.862 -0.430 1.00 0.00 H new ATOM 109 N ILE A 7 -1.235 3.927 1.788 1.00 0.00 N ATOM 110 CA ILE A 7 -2.301 4.745 2.443 1.00 0.00 C ATOM 111 C ILE A 7 -3.536 3.855 2.660 1.00 0.00 C ATOM 112 O ILE A 7 -3.583 2.739 2.175 1.00 0.00 O ATOM 113 CB ILE A 7 -2.562 5.932 1.477 1.00 0.00 C ATOM 114 CG1 ILE A 7 -2.948 7.168 2.295 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.683 5.627 0.468 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.732 7.668 3.081 1.00 0.00 C ATOM 0 H ILE A 7 -0.964 4.231 0.853 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.025 5.131 3.424 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.646 6.108 0.913 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.314 7.954 1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.760 6.924 2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.828 6.487 -0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.407 4.759 -0.131 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.609 5.419 1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.011 8.547 3.662 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.386 6.883 3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.933 7.929 2.387 1.00 0.00 H new ATOM 128 N ILE A 8 -4.524 4.325 3.375 1.00 0.00 N ATOM 129 CA ILE A 8 -5.732 3.479 3.602 1.00 0.00 C ATOM 130 C ILE A 8 -7.010 4.284 3.354 1.00 0.00 C ATOM 131 O ILE A 8 -7.709 4.653 4.278 1.00 0.00 O ATOM 132 CB ILE A 8 -5.644 3.027 5.063 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.327 2.278 5.297 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.814 2.093 5.377 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.177 1.954 6.785 1.00 0.00 C ATOM 0 H ILE A 8 -4.548 5.248 3.808 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.766 2.629 2.921 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.684 3.902 5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.311 1.359 4.711 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.487 2.885 4.960 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.753 1.770 6.416 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.754 2.620 5.215 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.770 1.222 4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.240 1.422 6.949 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.174 2.880 7.360 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.010 1.330 7.107 1.00 0.00 H new ATOM 147 N ASN A 9 -7.328 4.541 2.110 1.00 0.00 N ATOM 148 CA ASN A 9 -8.575 5.300 1.797 1.00 0.00 C ATOM 149 C ASN A 9 -9.695 4.305 1.489 1.00 0.00 C ATOM 150 O ASN A 9 -10.399 4.422 0.504 1.00 0.00 O ATOM 151 CB ASN A 9 -8.236 6.154 0.568 1.00 0.00 C ATOM 152 CG ASN A 9 -8.230 7.636 0.952 1.00 0.00 C ATOM 153 OD1 ASN A 9 -9.236 8.171 1.372 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.129 8.326 0.823 1.00 0.00 N ATOM 0 H ASN A 9 -6.778 4.258 1.299 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.912 5.927 2.622 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.262 5.868 0.172 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.966 5.977 -0.222 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.114 9.314 1.075 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.284 7.877 0.470 1.00 0.00 H new ATOM 161 N GLY A 10 -9.848 3.317 2.331 1.00 0.00 N ATOM 162 CA GLY A 10 -10.902 2.286 2.112 1.00 0.00 C ATOM 163 C GLY A 10 -11.964 2.385 3.202 1.00 0.00 C ATOM 164 O GLY A 10 -11.709 2.871 4.288 1.00 0.00 O ATOM 0 H GLY A 10 -9.282 3.180 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.360 2.425 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.456 1.291 2.117 1.00 0.00 H new ATOM 168 N LYS A 11 -13.148 1.907 2.923 1.00 0.00 N ATOM 169 CA LYS A 11 -14.233 1.944 3.946 1.00 0.00 C ATOM 170 C LYS A 11 -13.986 0.878 5.026 1.00 0.00 C ATOM 171 O LYS A 11 -14.692 0.823 6.016 1.00 0.00 O ATOM 172 CB LYS A 11 -15.519 1.638 3.180 1.00 0.00 C ATOM 173 CG LYS A 11 -16.040 2.917 2.520 1.00 0.00 C ATOM 174 CD LYS A 11 -17.079 3.575 3.430 1.00 0.00 C ATOM 175 CE LYS A 11 -17.706 4.772 2.711 1.00 0.00 C ATOM 176 NZ LYS A 11 -18.127 5.696 3.800 1.00 0.00 N ATOM 0 H LYS A 11 -13.410 1.492 2.029 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.282 2.907 4.454 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.331 0.877 2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.271 1.234 3.858 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.215 3.605 2.335 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.484 2.684 1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.851 2.854 3.698 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.610 3.900 4.359 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.990 5.250 2.042 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.557 4.466 2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.567 6.543 3.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.813 5.216 4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.296 5.976 4.359 1.00 0.00 H new ATOM 190 N THR A 12 -12.992 0.032 4.848 1.00 0.00 N ATOM 191 CA THR A 12 -12.712 -1.020 5.866 1.00 0.00 C ATOM 192 C THR A 12 -11.676 -0.516 6.873 1.00 0.00 C ATOM 193 O THR A 12 -11.756 -0.810 8.051 1.00 0.00 O ATOM 194 CB THR A 12 -12.155 -2.201 5.070 1.00 0.00 C ATOM 195 OG1 THR A 12 -12.992 -2.450 3.949 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.109 -3.443 5.961 1.00 0.00 C ATOM 0 H THR A 12 -12.368 0.031 4.041 1.00 0.00 H new ATOM 0 HA THR A 12 -13.601 -1.294 6.434 1.00 0.00 H new ATOM 0 HB THR A 12 -11.147 -1.966 4.727 1.00 0.00 H new ATOM 0 HG1 THR A 12 -12.438 -2.609 3.156 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.712 -4.284 5.393 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.467 -3.251 6.821 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.115 -3.681 6.306 1.00 0.00 H new ATOM 204 N LEU A 13 -10.705 0.240 6.419 1.00 0.00 N ATOM 205 CA LEU A 13 -9.664 0.761 7.359 1.00 0.00 C ATOM 206 C LEU A 13 -9.309 2.210 7.017 1.00 0.00 C ATOM 207 O LEU A 13 -9.793 2.765 6.049 1.00 0.00 O ATOM 208 CB LEU A 13 -8.454 -0.152 7.157 1.00 0.00 C ATOM 209 CG LEU A 13 -8.631 -1.425 7.986 1.00 0.00 C ATOM 210 CD1 LEU A 13 -7.890 -2.581 7.314 1.00 0.00 C ATOM 211 CD2 LEU A 13 -8.060 -1.202 9.388 1.00 0.00 C ATOM 0 H LEU A 13 -10.589 0.517 5.444 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.008 0.759 8.393 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.348 -0.404 6.102 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.542 0.365 7.455 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.691 -1.667 8.057 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.017 -3.488 7.906 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.295 -2.740 6.315 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.829 -2.340 7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.185 -2.108 9.980 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.000 -0.960 9.315 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.588 -0.378 9.869 1.00 0.00 H new ATOM 223 N LYS A 14 -8.465 2.824 7.809 1.00 0.00 N ATOM 224 CA LYS A 14 -8.069 4.239 7.541 1.00 0.00 C ATOM 225 C LYS A 14 -6.744 4.560 8.241 1.00 0.00 C ATOM 226 O LYS A 14 -6.516 4.159 9.367 1.00 0.00 O ATOM 227 CB LYS A 14 -9.205 5.085 8.123 1.00 0.00 C ATOM 228 CG LYS A 14 -9.550 6.220 7.156 1.00 0.00 C ATOM 229 CD LYS A 14 -11.002 6.650 7.371 1.00 0.00 C ATOM 230 CE LYS A 14 -11.530 7.326 6.104 1.00 0.00 C ATOM 231 NZ LYS A 14 -12.930 6.839 5.964 1.00 0.00 N ATOM 0 H LYS A 14 -8.033 2.404 8.632 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.920 4.433 6.479 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.083 4.463 8.297 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.909 5.494 9.089 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.881 7.066 7.318 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.405 5.892 6.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.616 5.783 7.616 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.068 7.336 8.216 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.497 8.412 6.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.930 7.058 5.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.361 7.259 5.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.930 5.803 5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.479 7.114 6.803 1.00 0.00 H new ATOM 245 N GLY A 15 -5.870 5.279 7.579 1.00 0.00 N ATOM 246 CA GLY A 15 -4.558 5.628 8.198 1.00 0.00 C ATOM 247 C GLY A 15 -3.426 5.271 7.234 1.00 0.00 C ATOM 248 O GLY A 15 -3.508 5.529 6.047 1.00 0.00 O ATOM 0 H GLY A 15 -6.011 5.639 6.635 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.527 6.692 8.434 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.433 5.090 9.137 1.00 0.00 H new ATOM 252 N GLU A 16 -2.372 4.679 7.735 1.00 0.00 N ATOM 253 CA GLU A 16 -1.228 4.301 6.852 1.00 0.00 C ATOM 254 C GLU A 16 -0.606 2.983 7.322 1.00 0.00 C ATOM 255 O GLU A 16 -0.820 2.549 8.438 1.00 0.00 O ATOM 256 CB GLU A 16 -0.224 5.446 6.991 1.00 0.00 C ATOM 257 CG GLU A 16 0.811 5.357 5.868 1.00 0.00 C ATOM 258 CD GLU A 16 1.773 6.542 5.965 1.00 0.00 C ATOM 259 OE1 GLU A 16 2.536 6.584 6.916 1.00 0.00 O ATOM 260 OE2 GLU A 16 1.731 7.388 5.086 1.00 0.00 O ATOM 0 H GLU A 16 -2.254 4.441 8.720 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.539 4.153 5.818 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.741 6.404 6.948 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.271 5.394 7.961 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.363 4.420 5.941 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.312 5.358 4.899 1.00 0.00 H new ATOM 267 N THR A 17 0.165 2.348 6.475 1.00 0.00 N ATOM 268 CA THR A 17 0.810 1.057 6.861 1.00 0.00 C ATOM 269 C THR A 17 2.180 0.931 6.188 1.00 0.00 C ATOM 270 O THR A 17 2.312 1.123 4.994 1.00 0.00 O ATOM 271 CB THR A 17 -0.139 -0.029 6.353 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.479 0.334 6.658 1.00 0.00 O ATOM 273 CG2 THR A 17 0.197 -1.359 7.030 1.00 0.00 C ATOM 0 H THR A 17 0.376 2.670 5.530 1.00 0.00 H new ATOM 0 HA THR A 17 0.975 0.982 7.936 1.00 0.00 H new ATOM 0 HB THR A 17 -0.027 -0.134 5.274 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.561 0.505 7.620 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.480 -2.133 6.668 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.225 -1.637 6.796 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.086 -1.256 8.109 1.00 0.00 H new ATOM 281 N THR A 18 3.196 0.611 6.948 1.00 0.00 N ATOM 282 CA THR A 18 4.563 0.472 6.361 1.00 0.00 C ATOM 283 C THR A 18 5.018 -0.989 6.413 1.00 0.00 C ATOM 284 O THR A 18 4.346 -1.838 6.967 1.00 0.00 O ATOM 285 CB THR A 18 5.462 1.345 7.237 1.00 0.00 C ATOM 286 OG1 THR A 18 5.367 0.914 8.587 1.00 0.00 O ATOM 287 CG2 THR A 18 5.017 2.805 7.133 1.00 0.00 C ATOM 0 H THR A 18 3.138 0.440 7.952 1.00 0.00 H new ATOM 0 HA THR A 18 4.594 0.776 5.315 1.00 0.00 H new ATOM 0 HB THR A 18 6.495 1.258 6.899 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.944 1.471 9.150 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.659 3.426 7.758 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.090 3.135 6.097 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.984 2.896 7.470 1.00 0.00 H new ATOM 295 N THR A 19 6.157 -1.283 5.840 1.00 0.00 N ATOM 296 CA THR A 19 6.669 -2.687 5.848 1.00 0.00 C ATOM 297 C THR A 19 8.140 -2.717 5.424 1.00 0.00 C ATOM 298 O THR A 19 8.780 -1.690 5.301 1.00 0.00 O ATOM 299 CB THR A 19 5.795 -3.441 4.837 1.00 0.00 C ATOM 300 OG1 THR A 19 6.230 -4.791 4.756 1.00 0.00 O ATOM 301 CG2 THR A 19 5.904 -2.786 3.456 1.00 0.00 C ATOM 0 H THR A 19 6.757 -0.609 5.365 1.00 0.00 H new ATOM 0 HA THR A 19 6.618 -3.138 6.839 1.00 0.00 H new ATOM 0 HB THR A 19 4.756 -3.407 5.165 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.673 -5.276 4.112 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.280 -3.329 2.746 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.568 -1.751 3.517 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.941 -2.812 3.122 1.00 0.00 H new ATOM 309 N GLU A 20 8.677 -3.890 5.199 1.00 0.00 N ATOM 310 CA GLU A 20 10.106 -3.998 4.781 1.00 0.00 C ATOM 311 C GLU A 20 10.209 -4.701 3.425 1.00 0.00 C ATOM 312 O GLU A 20 10.039 -5.902 3.326 1.00 0.00 O ATOM 313 CB GLU A 20 10.778 -4.834 5.871 1.00 0.00 C ATOM 314 CG GLU A 20 11.383 -3.907 6.926 1.00 0.00 C ATOM 315 CD GLU A 20 11.718 -4.713 8.182 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.800 -5.243 8.785 1.00 0.00 O ATOM 317 OE2 GLU A 20 12.889 -4.787 8.520 1.00 0.00 O ATOM 0 H GLU A 20 8.185 -4.779 5.287 1.00 0.00 H new ATOM 0 HA GLU A 20 10.577 -3.022 4.669 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.050 -5.501 6.333 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.555 -5.462 5.435 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.283 -3.432 6.535 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.682 -3.109 7.169 1.00 0.00 H new ATOM 324 N ALA A 21 10.486 -3.960 2.382 1.00 0.00 N ATOM 325 CA ALA A 21 10.602 -4.576 1.026 1.00 0.00 C ATOM 326 C ALA A 21 11.817 -4.008 0.292 1.00 0.00 C ATOM 327 O ALA A 21 12.106 -2.829 0.377 1.00 0.00 O ATOM 328 CB ALA A 21 9.313 -4.188 0.302 1.00 0.00 C ATOM 0 H ALA A 21 10.637 -2.952 2.412 1.00 0.00 H new ATOM 0 HA ALA A 21 10.734 -5.657 1.074 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.322 -4.605 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.456 -4.580 0.849 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.241 -3.102 0.245 1.00 0.00 H new ATOM 334 N VAL A 22 12.527 -4.837 -0.431 1.00 0.00 N ATOM 335 CA VAL A 22 13.726 -4.346 -1.178 1.00 0.00 C ATOM 336 C VAL A 22 13.303 -3.293 -2.211 1.00 0.00 C ATOM 337 O VAL A 22 14.050 -2.387 -2.529 1.00 0.00 O ATOM 338 CB VAL A 22 14.316 -5.588 -1.862 1.00 0.00 C ATOM 339 CG1 VAL A 22 13.289 -6.201 -2.819 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.570 -5.192 -2.648 1.00 0.00 C ATOM 0 H VAL A 22 12.329 -5.832 -0.537 1.00 0.00 H new ATOM 0 HA VAL A 22 14.457 -3.870 -0.525 1.00 0.00 H new ATOM 0 HB VAL A 22 14.576 -6.322 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.718 -7.081 -3.298 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.399 -6.490 -2.261 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.018 -5.469 -3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.989 -6.074 -3.133 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.307 -4.452 -3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.308 -4.768 -1.967 1.00 0.00 H new ATOM 350 N ASP A 23 12.107 -3.412 -2.730 1.00 0.00 N ATOM 351 CA ASP A 23 11.618 -2.426 -3.739 1.00 0.00 C ATOM 352 C ASP A 23 10.117 -2.618 -3.980 1.00 0.00 C ATOM 353 O ASP A 23 9.492 -3.483 -3.396 1.00 0.00 O ATOM 354 CB ASP A 23 12.416 -2.723 -5.015 1.00 0.00 C ATOM 355 CG ASP A 23 12.182 -4.171 -5.477 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.547 -4.922 -4.751 1.00 0.00 O ATOM 357 OD2 ASP A 23 12.645 -4.504 -6.556 1.00 0.00 O ATOM 0 H ASP A 23 11.446 -4.153 -2.497 1.00 0.00 H new ATOM 0 HA ASP A 23 11.757 -1.396 -3.410 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.120 -2.032 -5.804 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.478 -2.562 -4.832 1.00 0.00 H new ATOM 362 N ALA A 24 9.535 -1.810 -4.832 1.00 0.00 N ATOM 363 CA ALA A 24 8.070 -1.928 -5.114 1.00 0.00 C ATOM 364 C ALA A 24 7.703 -3.354 -5.549 1.00 0.00 C ATOM 365 O ALA A 24 6.567 -3.772 -5.428 1.00 0.00 O ATOM 366 CB ALA A 24 7.799 -0.940 -6.251 1.00 0.00 C ATOM 0 H ALA A 24 10.014 -1.071 -5.346 1.00 0.00 H new ATOM 0 HA ALA A 24 7.474 -1.712 -4.227 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.742 -0.969 -6.514 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.065 0.067 -5.929 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.397 -1.213 -7.120 1.00 0.00 H new ATOM 372 N ALA A 25 8.655 -4.100 -6.056 1.00 0.00 N ATOM 373 CA ALA A 25 8.361 -5.498 -6.502 1.00 0.00 C ATOM 374 C ALA A 25 7.843 -6.336 -5.329 1.00 0.00 C ATOM 375 O ALA A 25 7.038 -7.232 -5.505 1.00 0.00 O ATOM 376 CB ALA A 25 9.697 -6.052 -7.005 1.00 0.00 C ATOM 0 H ALA A 25 9.622 -3.801 -6.180 1.00 0.00 H new ATOM 0 HA ALA A 25 7.593 -5.525 -7.275 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.559 -7.077 -7.349 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.058 -5.438 -7.830 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.426 -6.036 -6.194 1.00 0.00 H new ATOM 382 N THR A 26 8.300 -6.051 -4.136 1.00 0.00 N ATOM 383 CA THR A 26 7.841 -6.829 -2.946 1.00 0.00 C ATOM 384 C THR A 26 6.834 -6.013 -2.128 1.00 0.00 C ATOM 385 O THR A 26 5.993 -6.562 -1.441 1.00 0.00 O ATOM 386 CB THR A 26 9.109 -7.088 -2.130 1.00 0.00 C ATOM 387 OG1 THR A 26 10.161 -7.476 -3.003 1.00 0.00 O ATOM 388 CG2 THR A 26 8.847 -8.203 -1.116 1.00 0.00 C ATOM 0 H THR A 26 8.973 -5.311 -3.935 1.00 0.00 H new ATOM 0 HA THR A 26 7.340 -7.754 -3.229 1.00 0.00 H new ATOM 0 HB THR A 26 9.393 -6.179 -1.600 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.776 -8.073 -2.529 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.751 -8.387 -0.535 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.040 -7.904 -0.447 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.563 -9.114 -1.642 1.00 0.00 H new ATOM 396 N ALA A 27 6.918 -4.708 -2.195 1.00 0.00 N ATOM 397 CA ALA A 27 5.968 -3.849 -1.419 1.00 0.00 C ATOM 398 C ALA A 27 4.524 -4.116 -1.856 1.00 0.00 C ATOM 399 O ALA A 27 3.684 -4.483 -1.056 1.00 0.00 O ATOM 400 CB ALA A 27 6.368 -2.411 -1.748 1.00 0.00 C ATOM 0 H ALA A 27 7.603 -4.199 -2.753 1.00 0.00 H new ATOM 0 HA ALA A 27 6.017 -4.052 -0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.715 -1.721 -1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.401 -2.242 -1.444 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.274 -2.244 -2.821 1.00 0.00 H new ATOM 406 N GLU A 28 4.231 -3.931 -3.119 1.00 0.00 N ATOM 407 CA GLU A 28 2.838 -4.169 -3.617 1.00 0.00 C ATOM 408 C GLU A 28 2.408 -5.611 -3.339 1.00 0.00 C ATOM 409 O GLU A 28 1.312 -5.856 -2.881 1.00 0.00 O ATOM 410 CB GLU A 28 2.897 -3.912 -5.124 1.00 0.00 C ATOM 411 CG GLU A 28 1.535 -3.409 -5.610 1.00 0.00 C ATOM 412 CD GLU A 28 1.544 -3.306 -7.136 1.00 0.00 C ATOM 413 OE1 GLU A 28 1.586 -4.341 -7.779 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.508 -2.193 -7.635 1.00 0.00 O ATOM 0 H GLU A 28 4.896 -3.625 -3.829 1.00 0.00 H new ATOM 0 HA GLU A 28 2.115 -3.521 -3.121 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.669 -3.176 -5.348 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.167 -4.828 -5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.747 -4.089 -5.285 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.317 -2.436 -5.170 1.00 0.00 H new ATOM 421 N LYS A 29 3.261 -6.568 -3.610 1.00 0.00 N ATOM 422 CA LYS A 29 2.896 -8.002 -3.359 1.00 0.00 C ATOM 423 C LYS A 29 2.448 -8.196 -1.904 1.00 0.00 C ATOM 424 O LYS A 29 1.496 -8.903 -1.627 1.00 0.00 O ATOM 425 CB LYS A 29 4.172 -8.797 -3.636 1.00 0.00 C ATOM 426 CG LYS A 29 4.473 -8.774 -5.136 1.00 0.00 C ATOM 427 CD LYS A 29 5.529 -9.832 -5.461 1.00 0.00 C ATOM 428 CE LYS A 29 5.737 -9.898 -6.976 1.00 0.00 C ATOM 429 NZ LYS A 29 7.180 -10.218 -7.152 1.00 0.00 N ATOM 0 H LYS A 29 4.194 -6.421 -3.994 1.00 0.00 H new ATOM 0 HA LYS A 29 2.069 -8.327 -3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.007 -8.370 -3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.054 -9.825 -3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.563 -8.967 -5.703 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.829 -7.787 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.468 -9.588 -4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.213 -10.805 -5.084 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.105 -10.662 -7.428 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.482 -8.951 -7.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.401 -10.280 -8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.757 -9.470 -6.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.392 -11.128 -6.695 1.00 0.00 H new ATOM 443 N VAL A 30 3.126 -7.566 -0.981 1.00 0.00 N ATOM 444 CA VAL A 30 2.749 -7.699 0.458 1.00 0.00 C ATOM 445 C VAL A 30 1.585 -6.759 0.786 1.00 0.00 C ATOM 446 O VAL A 30 0.615 -7.155 1.406 1.00 0.00 O ATOM 447 CB VAL A 30 4.009 -7.295 1.232 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.731 -7.313 2.739 1.00 0.00 C ATOM 449 CG2 VAL A 30 5.136 -8.279 0.913 1.00 0.00 C ATOM 0 H VAL A 30 3.928 -6.962 -1.162 1.00 0.00 H new ATOM 0 HA VAL A 30 2.421 -8.707 0.713 1.00 0.00 H new ATOM 0 HB VAL A 30 4.301 -6.288 0.936 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.633 -7.024 3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.930 -6.611 2.970 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.432 -8.317 3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.034 -7.994 1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.835 -9.285 1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.344 -8.260 -0.157 1.00 0.00 H new ATOM 459 N PHE A 31 1.680 -5.518 0.381 1.00 0.00 N ATOM 460 CA PHE A 31 0.583 -4.548 0.678 1.00 0.00 C ATOM 461 C PHE A 31 -0.706 -4.977 -0.024 1.00 0.00 C ATOM 462 O PHE A 31 -1.792 -4.769 0.485 1.00 0.00 O ATOM 463 CB PHE A 31 1.073 -3.197 0.147 1.00 0.00 C ATOM 464 CG PHE A 31 1.865 -2.474 1.219 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.352 -2.348 2.519 1.00 0.00 C ATOM 466 CD2 PHE A 31 3.113 -1.922 0.908 1.00 0.00 C ATOM 467 CE1 PHE A 31 2.086 -1.673 3.501 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.847 -1.248 1.892 1.00 0.00 C ATOM 469 CZ PHE A 31 3.333 -1.124 3.188 1.00 0.00 C ATOM 0 H PHE A 31 2.468 -5.135 -0.141 1.00 0.00 H new ATOM 0 HA PHE A 31 0.359 -4.497 1.744 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.694 -3.348 -0.736 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.223 -2.588 -0.161 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.389 -2.773 2.762 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.510 -2.016 -0.092 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.689 -1.576 4.501 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.810 -0.824 1.651 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.900 -0.604 3.946 1.00 0.00 H new ATOM 479 N LYS A 32 -0.599 -5.587 -1.179 1.00 0.00 N ATOM 480 CA LYS A 32 -1.828 -6.042 -1.895 1.00 0.00 C ATOM 481 C LYS A 32 -2.511 -7.125 -1.060 1.00 0.00 C ATOM 482 O LYS A 32 -3.716 -7.125 -0.887 1.00 0.00 O ATOM 483 CB LYS A 32 -1.349 -6.614 -3.231 1.00 0.00 C ATOM 484 CG LYS A 32 -1.049 -5.470 -4.201 1.00 0.00 C ATOM 485 CD LYS A 32 -2.329 -5.075 -4.940 1.00 0.00 C ATOM 486 CE LYS A 32 -2.004 -4.009 -5.989 1.00 0.00 C ATOM 487 NZ LYS A 32 -3.298 -3.733 -6.671 1.00 0.00 N ATOM 0 H LYS A 32 0.281 -5.788 -1.653 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.543 -5.235 -2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.455 -7.219 -3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.111 -7.270 -3.651 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.652 -4.613 -3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.285 -5.776 -4.915 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.770 -5.949 -5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.066 -4.693 -4.234 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.602 -3.108 -5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.254 -4.366 -6.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.145 -3.684 -7.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.973 -4.495 -6.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.681 -2.827 -6.334 1.00 0.00 H new ATOM 501 N GLN A 33 -1.737 -8.036 -0.519 1.00 0.00 N ATOM 502 CA GLN A 33 -2.325 -9.113 0.335 1.00 0.00 C ATOM 503 C GLN A 33 -2.957 -8.480 1.573 1.00 0.00 C ATOM 504 O GLN A 33 -3.965 -8.934 2.079 1.00 0.00 O ATOM 505 CB GLN A 33 -1.149 -10.013 0.723 1.00 0.00 C ATOM 506 CG GLN A 33 -1.677 -11.285 1.388 1.00 0.00 C ATOM 507 CD GLN A 33 -2.366 -12.161 0.339 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.816 -12.415 -0.713 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.557 -12.635 0.584 1.00 0.00 N ATOM 0 H GLN A 33 -0.724 -8.079 -0.633 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.102 -9.681 -0.177 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.565 -10.268 -0.162 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.482 -9.484 1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -0.857 -11.832 1.853 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.379 -11.029 2.181 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.019 -12.422 1.468 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.026 -13.219 -0.108 1.00 0.00 H new ATOM 518 N TYR A 34 -2.369 -7.417 2.038 1.00 0.00 N ATOM 519 CA TYR A 34 -2.915 -6.697 3.229 1.00 0.00 C ATOM 520 C TYR A 34 -4.277 -6.093 2.853 1.00 0.00 C ATOM 521 O TYR A 34 -5.283 -6.364 3.480 1.00 0.00 O ATOM 522 CB TYR A 34 -1.849 -5.618 3.544 1.00 0.00 C ATOM 523 CG TYR A 34 -2.455 -4.415 4.238 1.00 0.00 C ATOM 524 CD1 TYR A 34 -2.645 -4.431 5.621 1.00 0.00 C ATOM 525 CD2 TYR A 34 -2.824 -3.291 3.490 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.207 -3.320 6.262 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.386 -2.180 4.127 1.00 0.00 C ATOM 528 CZ TYR A 34 -3.578 -2.193 5.515 1.00 0.00 C ATOM 529 OH TYR A 34 -4.132 -1.098 6.145 1.00 0.00 O ATOM 0 H TYR A 34 -1.523 -7.008 1.642 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.089 -7.329 4.100 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.071 -6.048 4.175 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.369 -5.300 2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.359 -5.299 6.196 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.675 -3.282 2.420 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.355 -3.331 7.332 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.672 -1.313 3.550 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.419 -0.550 6.535 1.00 0.00 H new ATOM 539 N ALA A 35 -4.302 -5.278 1.830 1.00 0.00 N ATOM 540 CA ALA A 35 -5.585 -4.647 1.396 1.00 0.00 C ATOM 541 C ALA A 35 -6.594 -5.728 0.996 1.00 0.00 C ATOM 542 O ALA A 35 -7.746 -5.685 1.382 1.00 0.00 O ATOM 543 CB ALA A 35 -5.219 -3.784 0.188 1.00 0.00 C ATOM 0 H ALA A 35 -3.486 -5.021 1.274 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.044 -4.058 2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.113 -3.287 -0.188 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.485 -3.035 0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.798 -4.414 -0.595 1.00 0.00 H new ATOM 549 N ASN A 36 -6.166 -6.693 0.221 1.00 0.00 N ATOM 550 CA ASN A 36 -7.091 -7.783 -0.216 1.00 0.00 C ATOM 551 C ASN A 36 -7.695 -8.496 0.999 1.00 0.00 C ATOM 552 O ASN A 36 -8.835 -8.921 0.976 1.00 0.00 O ATOM 553 CB ASN A 36 -6.225 -8.750 -1.026 1.00 0.00 C ATOM 554 CG ASN A 36 -7.125 -9.710 -1.807 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.339 -10.832 -1.394 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.664 -9.313 -2.928 1.00 0.00 N ATOM 0 H ASN A 36 -5.211 -6.773 -0.129 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.924 -7.395 -0.802 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.586 -8.195 -1.712 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.568 -9.311 -0.361 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.265 -9.945 -3.457 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.484 -8.371 -3.275 1.00 0.00 H new ATOM 563 N ASP A 37 -6.936 -8.629 2.057 1.00 0.00 N ATOM 564 CA ASP A 37 -7.458 -9.315 3.279 1.00 0.00 C ATOM 565 C ASP A 37 -8.572 -8.480 3.917 1.00 0.00 C ATOM 566 O ASP A 37 -9.631 -8.986 4.238 1.00 0.00 O ATOM 567 CB ASP A 37 -6.261 -9.423 4.226 1.00 0.00 C ATOM 568 CG ASP A 37 -5.537 -10.748 3.984 1.00 0.00 C ATOM 569 OD1 ASP A 37 -6.205 -11.768 3.945 1.00 0.00 O ATOM 570 OD2 ASP A 37 -4.325 -10.721 3.840 1.00 0.00 O ATOM 0 H ASP A 37 -5.976 -8.292 2.128 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.881 -10.293 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.579 -8.589 4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.596 -9.363 5.261 1.00 0.00 H new ATOM 575 N ASN A 38 -8.338 -7.205 4.100 1.00 0.00 N ATOM 576 CA ASN A 38 -9.380 -6.328 4.715 1.00 0.00 C ATOM 577 C ASN A 38 -10.468 -6.007 3.688 1.00 0.00 C ATOM 578 O ASN A 38 -11.648 -6.109 3.969 1.00 0.00 O ATOM 579 CB ASN A 38 -8.639 -5.055 5.129 1.00 0.00 C ATOM 580 CG ASN A 38 -7.658 -5.380 6.257 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.045 -5.906 7.282 1.00 0.00 O ATOM 582 ND2 ASN A 38 -6.395 -5.088 6.111 1.00 0.00 N ATOM 0 H ASN A 38 -7.469 -6.733 3.850 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.872 -6.803 5.564 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.104 -4.639 4.275 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.351 -4.298 5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.733 -5.301 6.857 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.070 -4.647 5.251 1.00 0.00 H new ATOM 589 N GLY A 39 -10.078 -5.622 2.499 1.00 0.00 N ATOM 590 CA GLY A 39 -11.080 -5.294 1.444 1.00 0.00 C ATOM 591 C GLY A 39 -10.824 -3.885 0.908 1.00 0.00 C ATOM 592 O GLY A 39 -11.604 -2.978 1.133 1.00 0.00 O ATOM 0 H GLY A 39 -9.104 -5.521 2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.018 -6.019 0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.088 -5.360 1.854 1.00 0.00 H new ATOM 596 N ILE A 40 -9.739 -3.695 0.197 1.00 0.00 N ATOM 597 CA ILE A 40 -9.433 -2.343 -0.360 1.00 0.00 C ATOM 598 C ILE A 40 -9.168 -2.435 -1.867 1.00 0.00 C ATOM 599 O ILE A 40 -8.103 -2.084 -2.341 1.00 0.00 O ATOM 600 CB ILE A 40 -8.185 -1.866 0.396 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.528 -1.740 1.886 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.736 -0.499 -0.147 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.282 -1.347 2.684 1.00 0.00 C ATOM 0 H ILE A 40 -9.053 -4.418 -0.021 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.263 -1.648 -0.235 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.376 -2.583 0.259 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.309 -0.992 2.025 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -8.923 -2.686 2.257 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.850 -0.166 0.394 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.502 -0.588 -1.208 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.538 0.227 -0.012 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.538 -1.261 3.740 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.514 -2.110 2.558 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -6.905 -0.390 2.323 1.00 0.00 H new ATOM 615 N ASP A 41 -10.137 -2.882 -2.623 1.00 0.00 N ATOM 616 CA ASP A 41 -9.957 -2.970 -4.102 1.00 0.00 C ATOM 617 C ASP A 41 -10.228 -1.593 -4.712 1.00 0.00 C ATOM 618 O ASP A 41 -11.134 -1.417 -5.504 1.00 0.00 O ATOM 619 CB ASP A 41 -10.995 -3.990 -4.573 1.00 0.00 C ATOM 620 CG ASP A 41 -10.484 -4.694 -5.832 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.785 -5.684 -5.690 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.800 -4.231 -6.915 1.00 0.00 O ATOM 0 H ASP A 41 -11.046 -3.190 -2.279 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.951 -3.271 -4.395 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.185 -4.721 -3.787 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.942 -3.492 -4.781 1.00 0.00 H new ATOM 627 N GLY A 42 -9.455 -0.612 -4.321 1.00 0.00 N ATOM 628 CA GLY A 42 -9.661 0.769 -4.836 1.00 0.00 C ATOM 629 C GLY A 42 -8.790 1.015 -6.064 1.00 0.00 C ATOM 630 O GLY A 42 -8.616 0.152 -6.903 1.00 0.00 O ATOM 0 H GLY A 42 -8.684 -0.713 -3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.710 0.916 -5.092 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.418 1.494 -4.059 1.00 0.00 H new ATOM 634 N GLU A 43 -8.238 2.195 -6.162 1.00 0.00 N ATOM 635 CA GLU A 43 -7.367 2.532 -7.312 1.00 0.00 C ATOM 636 C GLU A 43 -5.943 2.748 -6.811 1.00 0.00 C ATOM 637 O GLU A 43 -5.641 3.742 -6.179 1.00 0.00 O ATOM 638 CB GLU A 43 -7.946 3.821 -7.896 1.00 0.00 C ATOM 639 CG GLU A 43 -9.244 3.505 -8.642 1.00 0.00 C ATOM 640 CD GLU A 43 -10.050 4.791 -8.834 1.00 0.00 C ATOM 641 OE1 GLU A 43 -10.743 5.176 -7.907 1.00 0.00 O ATOM 642 OE2 GLU A 43 -9.959 5.370 -9.904 1.00 0.00 O ATOM 0 H GLU A 43 -8.359 2.946 -5.482 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.333 1.744 -8.064 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.138 4.540 -7.099 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.227 4.281 -8.574 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.019 3.056 -9.610 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.830 2.777 -8.081 1.00 0.00 H new ATOM 649 N TRP A 44 -5.081 1.803 -7.061 1.00 0.00 N ATOM 650 CA TRP A 44 -3.684 1.916 -6.573 1.00 0.00 C ATOM 651 C TRP A 44 -2.862 2.897 -7.401 1.00 0.00 C ATOM 652 O TRP A 44 -2.988 2.987 -8.607 1.00 0.00 O ATOM 653 CB TRP A 44 -3.108 0.509 -6.677 1.00 0.00 C ATOM 654 CG TRP A 44 -3.732 -0.328 -5.616 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.994 -0.811 -5.653 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.157 -0.769 -4.355 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.230 -1.525 -4.493 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.127 -1.528 -3.662 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.899 -0.588 -3.751 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.861 -2.085 -2.415 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.628 -1.151 -2.494 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.608 -1.897 -1.827 1.00 0.00 C ATOM 0 H TRP A 44 -5.288 0.953 -7.586 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.658 2.302 -5.554 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.310 0.087 -7.662 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.025 0.532 -6.556 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.701 -0.663 -6.456 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.111 -1.992 -4.277 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.138 -0.013 -4.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.619 -2.660 -1.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.659 -1.008 -2.039 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.395 -2.326 -0.859 1.00 0.00 H new ATOM 673 N THR A 45 -2.001 3.612 -6.738 1.00 0.00 N ATOM 674 CA THR A 45 -1.117 4.587 -7.424 1.00 0.00 C ATOM 675 C THR A 45 0.151 4.748 -6.591 1.00 0.00 C ATOM 676 O THR A 45 0.093 4.908 -5.386 1.00 0.00 O ATOM 677 CB THR A 45 -1.900 5.897 -7.487 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.581 6.104 -6.259 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.913 5.834 -8.631 1.00 0.00 C ATOM 0 H THR A 45 -1.871 3.559 -5.728 1.00 0.00 H new ATOM 0 HA THR A 45 -0.830 4.270 -8.426 1.00 0.00 H new ATOM 0 HB THR A 45 -1.210 6.723 -7.661 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.082 6.945 -6.300 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.471 6.769 -8.675 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.388 5.680 -9.574 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.603 5.008 -8.461 1.00 0.00 H new ATOM 687 N TYR A 46 1.288 4.679 -7.218 1.00 0.00 N ATOM 688 CA TYR A 46 2.569 4.794 -6.465 1.00 0.00 C ATOM 689 C TYR A 46 3.133 6.217 -6.593 1.00 0.00 C ATOM 690 O TYR A 46 3.223 6.765 -7.675 1.00 0.00 O ATOM 691 CB TYR A 46 3.478 3.746 -7.133 1.00 0.00 C ATOM 692 CG TYR A 46 4.927 3.917 -6.723 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.396 3.355 -5.528 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.803 4.625 -7.553 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.739 3.504 -5.166 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.146 4.772 -7.192 1.00 0.00 C ATOM 697 CZ TYR A 46 7.615 4.212 -5.999 1.00 0.00 C ATOM 698 OH TYR A 46 8.941 4.355 -5.648 1.00 0.00 O ATOM 0 H TYR A 46 1.389 4.547 -8.224 1.00 0.00 H new ATOM 0 HA TYR A 46 2.466 4.617 -5.394 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.139 2.746 -6.863 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.394 3.829 -8.217 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.721 2.807 -4.887 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.442 5.059 -8.474 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.101 3.073 -4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.821 5.318 -7.834 1.00 0.00 H new ATOM 0 HH TYR A 46 9.509 3.997 -6.362 1.00 0.00 H new ATOM 708 N ASP A 47 3.515 6.806 -5.489 1.00 0.00 N ATOM 709 CA ASP A 47 4.080 8.187 -5.524 1.00 0.00 C ATOM 710 C ASP A 47 5.604 8.131 -5.398 1.00 0.00 C ATOM 711 O ASP A 47 6.136 7.653 -4.413 1.00 0.00 O ATOM 712 CB ASP A 47 3.466 8.899 -4.319 1.00 0.00 C ATOM 713 CG ASP A 47 2.180 9.609 -4.745 1.00 0.00 C ATOM 714 OD1 ASP A 47 1.292 8.937 -5.243 1.00 0.00 O ATOM 715 OD2 ASP A 47 2.106 10.814 -4.568 1.00 0.00 O ATOM 0 H ASP A 47 3.459 6.387 -4.561 1.00 0.00 H new ATOM 0 HA ASP A 47 3.855 8.704 -6.457 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.252 8.180 -3.529 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.174 9.620 -3.910 1.00 0.00 H new ATOM 720 N ASP A 48 6.307 8.615 -6.390 1.00 0.00 N ATOM 721 CA ASP A 48 7.801 8.594 -6.340 1.00 0.00 C ATOM 722 C ASP A 48 8.328 9.690 -5.406 1.00 0.00 C ATOM 723 O ASP A 48 9.445 9.620 -4.929 1.00 0.00 O ATOM 724 CB ASP A 48 8.253 8.855 -7.779 1.00 0.00 C ATOM 725 CG ASP A 48 9.510 8.036 -8.076 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.502 8.245 -7.398 1.00 0.00 O ATOM 727 OD2 ASP A 48 9.458 7.214 -8.976 1.00 0.00 O ATOM 0 H ASP A 48 5.910 9.025 -7.235 1.00 0.00 H new ATOM 0 HA ASP A 48 8.180 7.647 -5.956 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.458 8.587 -8.475 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.456 9.917 -7.921 1.00 0.00 H new ATOM 732 N ALA A 49 7.538 10.706 -5.147 1.00 0.00 N ATOM 733 CA ALA A 49 7.992 11.814 -4.249 1.00 0.00 C ATOM 734 C ALA A 49 8.467 11.262 -2.899 1.00 0.00 C ATOM 735 O ALA A 49 9.452 11.717 -2.348 1.00 0.00 O ATOM 736 CB ALA A 49 6.765 12.707 -4.056 1.00 0.00 C ATOM 0 H ALA A 49 6.595 10.815 -5.521 1.00 0.00 H new ATOM 0 HA ALA A 49 8.832 12.359 -4.678 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.022 13.544 -3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.436 13.087 -5.023 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.962 12.128 -3.601 1.00 0.00 H new ATOM 742 N THR A 50 7.772 10.288 -2.367 1.00 0.00 N ATOM 743 CA THR A 50 8.179 9.706 -1.051 1.00 0.00 C ATOM 744 C THR A 50 7.835 8.212 -0.985 1.00 0.00 C ATOM 745 O THR A 50 7.757 7.638 0.084 1.00 0.00 O ATOM 746 CB THR A 50 7.372 10.484 -0.009 1.00 0.00 C ATOM 747 OG1 THR A 50 5.984 10.320 -0.268 1.00 0.00 O ATOM 748 CG2 THR A 50 7.734 11.968 -0.081 1.00 0.00 C ATOM 0 H THR A 50 6.941 9.871 -2.786 1.00 0.00 H new ATOM 0 HA THR A 50 9.254 9.786 -0.887 1.00 0.00 H new ATOM 0 HB THR A 50 7.604 10.105 0.986 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.466 10.816 0.400 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.158 12.520 0.662 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.798 12.093 0.119 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.504 12.351 -1.075 1.00 0.00 H new ATOM 756 N LYS A 51 7.633 7.574 -2.117 1.00 0.00 N ATOM 757 CA LYS A 51 7.296 6.110 -2.126 1.00 0.00 C ATOM 758 C LYS A 51 6.119 5.811 -1.189 1.00 0.00 C ATOM 759 O LYS A 51 6.294 5.637 0.003 1.00 0.00 O ATOM 760 CB LYS A 51 8.567 5.398 -1.637 1.00 0.00 C ATOM 761 CG LYS A 51 9.188 4.606 -2.788 1.00 0.00 C ATOM 762 CD LYS A 51 10.224 5.476 -3.502 1.00 0.00 C ATOM 763 CE LYS A 51 11.365 4.593 -4.015 1.00 0.00 C ATOM 764 NZ LYS A 51 12.563 5.477 -4.023 1.00 0.00 N ATOM 0 H LYS A 51 7.687 8.006 -3.039 1.00 0.00 H new ATOM 0 HA LYS A 51 6.995 5.774 -3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.282 6.128 -1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.326 4.729 -0.811 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.658 3.699 -2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.414 4.294 -3.489 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.759 6.007 -4.333 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.613 6.231 -2.819 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.517 3.729 -3.368 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.150 4.211 -5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.387 4.942 -4.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.392 6.287 -4.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.748 5.820 -3.059 1.00 0.00 H new ATOM 778 N THR A 52 4.925 5.746 -1.722 1.00 0.00 N ATOM 779 CA THR A 52 3.739 5.455 -0.863 1.00 0.00 C ATOM 780 C THR A 52 2.582 4.910 -1.705 1.00 0.00 C ATOM 781 O THR A 52 1.952 5.636 -2.451 1.00 0.00 O ATOM 782 CB THR A 52 3.360 6.802 -0.246 1.00 0.00 C ATOM 783 OG1 THR A 52 4.485 7.343 0.432 1.00 0.00 O ATOM 784 CG2 THR A 52 2.211 6.607 0.744 1.00 0.00 C ATOM 0 H THR A 52 4.721 5.882 -2.712 1.00 0.00 H new ATOM 0 HA THR A 52 3.958 4.701 -0.107 1.00 0.00 H new ATOM 0 HB THR A 52 3.045 7.487 -1.033 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.108 6.622 0.659 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.942 7.568 1.183 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.348 6.192 0.223 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.523 5.922 1.533 1.00 0.00 H new ATOM 792 N PHE A 53 2.289 3.639 -1.575 1.00 0.00 N ATOM 793 CA PHE A 53 1.158 3.044 -2.353 1.00 0.00 C ATOM 794 C PHE A 53 -0.147 3.726 -1.943 1.00 0.00 C ATOM 795 O PHE A 53 -0.453 3.828 -0.769 1.00 0.00 O ATOM 796 CB PHE A 53 1.133 1.564 -1.968 1.00 0.00 C ATOM 797 CG PHE A 53 2.268 0.846 -2.652 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.536 0.820 -2.061 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.051 0.207 -3.876 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.589 0.154 -2.696 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.103 -0.460 -4.513 1.00 0.00 C ATOM 802 CZ PHE A 53 4.373 -0.487 -3.923 1.00 0.00 C ATOM 0 H PHE A 53 2.784 2.989 -0.964 1.00 0.00 H new ATOM 0 HA PHE A 53 1.276 3.172 -3.429 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.220 1.457 -0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.181 1.119 -2.256 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.701 1.314 -1.115 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.071 0.228 -4.330 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.568 0.134 -2.241 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.936 -0.954 -5.459 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.186 -1.002 -4.414 1.00 0.00 H new ATOM 812 N THR A 54 -0.902 4.223 -2.890 1.00 0.00 N ATOM 813 CA THR A 54 -2.171 4.929 -2.524 1.00 0.00 C ATOM 814 C THR A 54 -3.413 4.266 -3.145 1.00 0.00 C ATOM 815 O THR A 54 -3.690 4.429 -4.318 1.00 0.00 O ATOM 816 CB THR A 54 -1.990 6.347 -3.071 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.800 6.909 -2.536 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.188 7.216 -2.676 1.00 0.00 C ATOM 0 H THR A 54 -0.700 4.173 -3.889 1.00 0.00 H new ATOM 0 HA THR A 54 -2.341 4.903 -1.448 1.00 0.00 H new ATOM 0 HB THR A 54 -1.921 6.307 -4.158 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.681 7.817 -2.886 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.052 8.224 -3.069 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.101 6.786 -3.088 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.265 7.258 -1.590 1.00 0.00 H new ATOM 826 N VAL A 55 -4.187 3.561 -2.348 1.00 0.00 N ATOM 827 CA VAL A 55 -5.436 2.937 -2.866 1.00 0.00 C ATOM 828 C VAL A 55 -6.645 3.677 -2.276 1.00 0.00 C ATOM 829 O VAL A 55 -6.510 4.468 -1.359 1.00 0.00 O ATOM 830 CB VAL A 55 -5.422 1.456 -2.430 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.529 1.334 -0.914 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.608 0.730 -3.068 1.00 0.00 C ATOM 0 H VAL A 55 -4.001 3.395 -1.359 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.501 2.999 -3.952 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.482 1.011 -2.755 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.517 0.281 -0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.686 1.844 -0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.460 1.789 -0.577 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.601 -0.316 -2.762 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.538 1.197 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.531 0.791 -4.154 1.00 0.00 H new ATOM 842 N THR A 56 -7.815 3.429 -2.794 1.00 0.00 N ATOM 843 CA THR A 56 -9.032 4.117 -2.281 1.00 0.00 C ATOM 844 C THR A 56 -10.285 3.329 -2.675 1.00 0.00 C ATOM 845 O THR A 56 -10.657 3.282 -3.833 1.00 0.00 O ATOM 846 CB THR A 56 -9.010 5.477 -2.976 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.822 6.168 -2.616 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.229 6.307 -2.561 1.00 0.00 C ATOM 0 H THR A 56 -7.982 2.773 -3.557 1.00 0.00 H new ATOM 0 HA THR A 56 -9.046 4.205 -1.195 1.00 0.00 H new ATOM 0 HB THR A 56 -9.039 5.325 -4.055 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.451 5.776 -1.798 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.200 7.273 -3.064 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.141 5.780 -2.841 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.215 6.459 -1.482 1.00 0.00 H new ATOM 856 N GLU A 57 -10.934 2.712 -1.720 1.00 0.00 N ATOM 857 CA GLU A 57 -12.164 1.923 -2.030 1.00 0.00 C ATOM 858 C GLU A 57 -13.415 2.764 -1.760 1.00 0.00 C ATOM 859 O GLU A 57 -13.951 3.315 -2.708 1.00 0.00 O ATOM 860 CB GLU A 57 -12.111 0.722 -1.086 1.00 0.00 C ATOM 861 CG GLU A 57 -12.685 -0.508 -1.791 1.00 0.00 C ATOM 862 CD GLU A 57 -14.195 -0.338 -1.968 1.00 0.00 C ATOM 863 OE1 GLU A 57 -14.835 0.111 -1.031 1.00 0.00 O ATOM 864 OE2 GLU A 57 -14.686 -0.659 -3.038 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.816 2.841 -0.610 1.00 0.00 O ATOM 0 H GLU A 57 -10.664 2.721 -0.736 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.207 1.618 -3.076 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.082 0.532 -0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -12.679 0.933 -0.180 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.207 -0.640 -2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.475 -1.405 -1.208 1.00 0.00 H new TER 872 GLU A 57