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 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 THR OG1 : rot -23:sc= 0.261 USER MOD Single : A 1 MET CE :methyl 142:sc= 0 (180deg=-0.0465) USER MOD Single : A 1 MET N :NH3+ -177:sc= 0 (180deg=-0.00358) USER MOD Single : A 2 THR OG1 : rot 132:sc= 1.22 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.0366 K(o=-0.037,f=-0.72) 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= -0.0855 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -150:sc= -0.111 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= -0.0484 X(o=-0.048,f=-0.11) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc=-0.00167 X(o=-0.0017,f=-0.38) USER MOD Single : A 38 ASN : amide:sc= -3.2! C(o=-3.2!,f=-3.6!) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 46 TYR OH : rot 180:sc= -3.49 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 -16:sc= -0.788! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.955 -1.159 2.981 1.00 0.00 N ATOM 2 CA MET A 1 15.718 -1.535 2.238 1.00 0.00 C ATOM 3 C MET A 1 14.901 -0.285 1.900 1.00 0.00 C ATOM 4 O MET A 1 15.207 0.805 2.346 1.00 0.00 O ATOM 5 CB MET A 1 14.942 -2.442 3.193 1.00 0.00 C ATOM 6 CG MET A 1 15.455 -3.878 3.064 1.00 0.00 C ATOM 7 SD MET A 1 15.224 -4.745 4.636 1.00 0.00 S ATOM 8 CE MET A 1 16.705 -4.116 5.463 1.00 0.00 C ATOM 0 H1 MET A 1 17.525 -2.010 3.160 1.00 0.00 H new ATOM 0 H2 MET A 1 17.508 -0.484 2.415 1.00 0.00 H new ATOM 0 H3 MET A 1 16.696 -0.720 3.887 1.00 0.00 H new ATOM 0 HA MET A 1 15.940 -2.032 1.294 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.060 -2.093 4.219 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.877 -2.403 2.964 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.920 -4.397 2.268 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.510 -3.875 2.790 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.482 -3.926 6.513 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.504 -4.854 5.389 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.022 -3.189 4.986 1.00 0.00 H new ATOM 20 N THR A 2 13.865 -0.438 1.116 1.00 0.00 N ATOM 21 CA THR A 2 13.020 0.734 0.741 1.00 0.00 C ATOM 22 C THR A 2 11.728 0.739 1.564 1.00 0.00 C ATOM 23 O THR A 2 10.881 -0.120 1.408 1.00 0.00 O ATOM 24 CB THR A 2 12.711 0.539 -0.743 1.00 0.00 C ATOM 25 OG1 THR A 2 13.928 0.435 -1.468 1.00 0.00 O ATOM 26 CG2 THR A 2 11.908 1.733 -1.260 1.00 0.00 C ATOM 0 H THR A 2 13.567 -1.329 0.718 1.00 0.00 H new ATOM 0 HA THR A 2 13.521 1.683 0.932 1.00 0.00 H new ATOM 0 HB THR A 2 12.128 -0.373 -0.877 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.885 -0.337 -2.070 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.688 1.593 -2.318 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.974 1.812 -0.703 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.488 2.646 -1.128 1.00 0.00 H new ATOM 34 N THR A 3 11.580 1.697 2.442 1.00 0.00 N ATOM 35 CA THR A 3 10.357 1.765 3.287 1.00 0.00 C ATOM 36 C THR A 3 9.183 2.353 2.497 1.00 0.00 C ATOM 37 O THR A 3 9.064 3.555 2.350 1.00 0.00 O ATOM 38 CB THR A 3 10.728 2.681 4.457 1.00 0.00 C ATOM 39 OG1 THR A 3 11.959 2.249 5.021 1.00 0.00 O ATOM 40 CG2 THR A 3 9.631 2.630 5.523 1.00 0.00 C ATOM 0 H THR A 3 12.260 2.439 2.609 1.00 0.00 H new ATOM 0 HA THR A 3 10.043 0.777 3.624 1.00 0.00 H new ATOM 0 HB THR A 3 10.830 3.705 4.097 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.200 2.835 5.769 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.900 3.283 6.353 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.687 2.962 5.090 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.523 1.608 5.886 1.00 0.00 H new ATOM 48 N PHE A 4 8.312 1.512 1.998 1.00 0.00 N ATOM 49 CA PHE A 4 7.136 2.013 1.225 1.00 0.00 C ATOM 50 C PHE A 4 5.978 2.322 2.179 1.00 0.00 C ATOM 51 O PHE A 4 6.003 1.944 3.336 1.00 0.00 O ATOM 52 CB PHE A 4 6.758 0.869 0.283 1.00 0.00 C ATOM 53 CG PHE A 4 7.793 0.738 -0.806 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.781 1.617 -1.896 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.760 -0.270 -0.730 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.737 1.486 -2.910 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.716 -0.401 -1.743 1.00 0.00 C ATOM 58 CZ PHE A 4 9.704 0.477 -2.833 1.00 0.00 C ATOM 0 H PHE A 4 8.365 0.498 2.093 1.00 0.00 H new ATOM 0 HA PHE A 4 7.360 2.930 0.680 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.685 -0.064 0.841 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.778 1.056 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.035 2.395 -1.954 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.769 -0.947 0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.728 2.163 -3.751 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.463 -1.179 -1.684 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.442 0.376 -3.615 1.00 0.00 H new ATOM 68 N LYS A 5 4.965 3.003 1.704 1.00 0.00 N ATOM 69 CA LYS A 5 3.804 3.337 2.585 1.00 0.00 C ATOM 70 C LYS A 5 2.486 3.158 1.824 1.00 0.00 C ATOM 71 O LYS A 5 2.321 3.660 0.728 1.00 0.00 O ATOM 72 CB LYS A 5 4.008 4.805 2.968 1.00 0.00 C ATOM 73 CG LYS A 5 4.825 4.893 4.265 1.00 0.00 C ATOM 74 CD LYS A 5 5.904 5.971 4.125 1.00 0.00 C ATOM 75 CE LYS A 5 5.267 7.355 4.269 1.00 0.00 C ATOM 76 NZ LYS A 5 6.241 8.144 5.073 1.00 0.00 N ATOM 0 H LYS A 5 4.892 3.342 0.745 1.00 0.00 H new ATOM 0 HA LYS A 5 3.752 2.689 3.460 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.524 5.332 2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.043 5.294 3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.169 5.128 5.104 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.286 3.929 4.481 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.672 5.832 4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.395 5.885 3.156 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.095 7.814 3.295 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.300 7.295 4.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.875 9.107 5.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.380 7.687 5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.150 8.190 4.570 1.00 0.00 H new ATOM 90 N LEU A 6 1.548 2.448 2.400 1.00 0.00 N ATOM 91 CA LEU A 6 0.237 2.234 1.716 1.00 0.00 C ATOM 92 C LEU A 6 -0.854 3.076 2.387 1.00 0.00 C ATOM 93 O LEU A 6 -1.107 2.944 3.570 1.00 0.00 O ATOM 94 CB LEU A 6 -0.061 0.735 1.875 1.00 0.00 C ATOM 95 CG LEU A 6 -1.445 0.404 1.292 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.409 0.540 -0.232 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.831 -1.029 1.669 1.00 0.00 C ATOM 0 H LEU A 6 1.634 2.007 3.316 1.00 0.00 H new ATOM 0 HA LEU A 6 0.267 2.531 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.705 0.149 1.368 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.027 0.460 2.929 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.182 1.097 1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.391 0.305 -0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.139 1.562 -0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.671 -0.149 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.812 -1.262 1.255 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.093 -1.723 1.266 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.863 -1.124 2.754 1.00 0.00 H new ATOM 109 N ILE A 7 -1.516 3.921 1.634 1.00 0.00 N ATOM 110 CA ILE A 7 -2.607 4.748 2.226 1.00 0.00 C ATOM 111 C ILE A 7 -3.839 3.853 2.435 1.00 0.00 C ATOM 112 O ILE A 7 -3.901 2.756 1.910 1.00 0.00 O ATOM 113 CB ILE A 7 -2.851 5.892 1.209 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.374 7.120 1.955 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.862 5.495 0.120 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.222 7.787 2.709 1.00 0.00 C ATOM 0 H ILE A 7 -1.347 4.071 0.639 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.365 5.172 3.201 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.903 6.109 0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.819 7.824 1.252 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.159 6.828 2.653 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.001 6.328 -0.569 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.487 4.630 -0.427 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.816 5.245 0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.594 8.663 3.241 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.798 7.081 3.423 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.452 8.093 2.001 1.00 0.00 H new ATOM 128 N ILE A 8 -4.808 4.298 3.192 1.00 0.00 N ATOM 129 CA ILE A 8 -6.014 3.447 3.419 1.00 0.00 C ATOM 130 C ILE A 8 -7.294 4.228 3.105 1.00 0.00 C ATOM 131 O ILE A 8 -8.039 4.593 3.995 1.00 0.00 O ATOM 132 CB ILE A 8 -5.963 3.054 4.901 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.640 2.342 5.204 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.123 2.108 5.218 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.494 2.154 6.715 1.00 0.00 C ATOM 0 H ILE A 8 -4.818 5.205 3.659 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.020 2.571 2.771 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.041 3.954 5.512 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.613 1.375 4.702 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.804 2.925 4.817 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.087 1.828 6.271 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.068 2.608 5.007 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.041 1.213 4.602 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.553 1.648 6.929 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.502 3.127 7.205 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.323 1.553 7.089 1.00 0.00 H new ATOM 147 N ASN A 9 -7.568 4.470 1.846 1.00 0.00 N ATOM 148 CA ASN A 9 -8.818 5.205 1.488 1.00 0.00 C ATOM 149 C ASN A 9 -9.912 4.193 1.152 1.00 0.00 C ATOM 150 O ASN A 9 -10.574 4.285 0.136 1.00 0.00 O ATOM 151 CB ASN A 9 -8.463 6.056 0.268 1.00 0.00 C ATOM 152 CG ASN A 9 -7.678 7.289 0.719 1.00 0.00 C ATOM 153 OD1 ASN A 9 -8.027 7.923 1.695 1.00 0.00 O ATOM 154 ND2 ASN A 9 -6.623 7.659 0.045 1.00 0.00 N ATOM 0 H ASN A 9 -6.984 4.192 1.057 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.187 5.830 2.301 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.871 5.472 -0.437 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.371 6.360 -0.254 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.093 8.480 0.338 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.329 7.128 -0.774 1.00 0.00 H new ATOM 161 N GLY A 10 -10.092 3.222 2.009 1.00 0.00 N ATOM 162 CA GLY A 10 -11.129 2.178 1.770 1.00 0.00 C ATOM 163 C GLY A 10 -12.328 2.428 2.679 1.00 0.00 C ATOM 164 O GLY A 10 -12.255 3.196 3.621 1.00 0.00 O ATOM 0 H GLY A 10 -9.560 3.108 2.871 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.442 2.195 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.714 1.189 1.963 1.00 0.00 H new ATOM 168 N LYS A 11 -13.427 1.774 2.409 1.00 0.00 N ATOM 169 CA LYS A 11 -14.637 1.954 3.261 1.00 0.00 C ATOM 170 C LYS A 11 -14.579 1.027 4.486 1.00 0.00 C ATOM 171 O LYS A 11 -15.529 0.939 5.242 1.00 0.00 O ATOM 172 CB LYS A 11 -15.811 1.576 2.359 1.00 0.00 C ATOM 173 CG LYS A 11 -17.119 2.055 2.993 1.00 0.00 C ATOM 174 CD LYS A 11 -18.179 2.236 1.903 1.00 0.00 C ATOM 175 CE LYS A 11 -19.572 2.321 2.540 1.00 0.00 C ATOM 176 NZ LYS A 11 -20.301 1.117 2.048 1.00 0.00 N ATOM 0 H LYS A 11 -13.538 1.121 1.633 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.722 2.971 3.643 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.686 2.026 1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.839 0.496 2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.463 1.332 3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.958 2.996 3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.975 3.141 1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.140 1.401 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.508 2.325 3.628 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.084 3.238 2.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -21.263 1.108 2.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.353 1.143 1.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.796 0.259 2.348 1.00 0.00 H new ATOM 190 N THR A 12 -13.479 0.333 4.690 1.00 0.00 N ATOM 191 CA THR A 12 -13.377 -0.581 5.864 1.00 0.00 C ATOM 192 C THR A 12 -12.267 -0.116 6.810 1.00 0.00 C ATOM 193 O THR A 12 -12.343 -0.317 8.008 1.00 0.00 O ATOM 194 CB THR A 12 -13.038 -1.950 5.271 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.854 -2.187 4.133 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.288 -3.037 6.318 1.00 0.00 C ATOM 0 H THR A 12 -12.653 0.364 4.092 1.00 0.00 H new ATOM 0 HA THR A 12 -14.297 -0.604 6.447 1.00 0.00 H new ATOM 0 HB THR A 12 -11.989 -1.969 4.975 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.637 -3.063 3.751 1.00 0.00 H new ATOM 0 HG21 THR A 12 -13.046 -4.012 5.895 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.660 -2.854 7.190 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.336 -3.021 6.616 1.00 0.00 H new ATOM 204 N LEU A 13 -11.234 0.501 6.284 1.00 0.00 N ATOM 205 CA LEU A 13 -10.119 0.971 7.163 1.00 0.00 C ATOM 206 C LEU A 13 -9.687 2.390 6.781 1.00 0.00 C ATOM 207 O LEU A 13 -10.140 2.942 5.796 1.00 0.00 O ATOM 208 CB LEU A 13 -8.981 -0.020 6.920 1.00 0.00 C ATOM 209 CG LEU A 13 -9.267 -1.319 7.676 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.350 -2.427 7.157 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.012 -1.105 9.170 1.00 0.00 C ATOM 0 H LEU A 13 -11.117 0.698 5.290 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.415 1.009 8.211 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.881 -0.222 5.853 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.035 0.407 7.253 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.307 -1.607 7.521 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.555 -3.352 7.697 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.531 -2.580 6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.310 -2.140 7.311 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.215 -2.030 9.710 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.972 -0.816 9.324 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.666 -0.316 9.542 1.00 0.00 H new ATOM 223 N LYS A 14 -8.813 2.979 7.558 1.00 0.00 N ATOM 224 CA LYS A 14 -8.341 4.364 7.254 1.00 0.00 C ATOM 225 C LYS A 14 -7.100 4.697 8.087 1.00 0.00 C ATOM 226 O LYS A 14 -7.018 4.360 9.253 1.00 0.00 O ATOM 227 CB LYS A 14 -9.509 5.273 7.642 1.00 0.00 C ATOM 228 CG LYS A 14 -9.565 6.475 6.691 1.00 0.00 C ATOM 229 CD LYS A 14 -8.913 7.689 7.357 1.00 0.00 C ATOM 230 CE LYS A 14 -9.163 8.936 6.504 1.00 0.00 C ATOM 231 NZ LYS A 14 -10.456 9.485 6.999 1.00 0.00 N ATOM 0 H LYS A 14 -8.405 2.558 8.393 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.060 4.484 6.208 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.446 4.717 7.597 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.390 5.615 8.670 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.050 6.239 5.760 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.600 6.701 6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.322 7.832 8.357 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.842 7.523 7.472 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.357 9.661 6.617 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.220 8.685 5.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.697 10.343 6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.206 8.775 6.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.370 9.720 8.008 1.00 0.00 H new ATOM 245 N GLY A 15 -6.136 5.358 7.494 1.00 0.00 N ATOM 246 CA GLY A 15 -4.899 5.719 8.244 1.00 0.00 C ATOM 247 C GLY A 15 -3.676 5.518 7.348 1.00 0.00 C ATOM 248 O GLY A 15 -3.677 5.893 6.191 1.00 0.00 O ATOM 0 H GLY A 15 -6.155 5.662 6.521 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.953 6.756 8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.812 5.103 9.139 1.00 0.00 H new ATOM 252 N GLU A 16 -2.632 4.933 7.879 1.00 0.00 N ATOM 253 CA GLU A 16 -1.400 4.706 7.066 1.00 0.00 C ATOM 254 C GLU A 16 -0.615 3.511 7.614 1.00 0.00 C ATOM 255 O GLU A 16 -0.710 3.178 8.780 1.00 0.00 O ATOM 256 CB GLU A 16 -0.589 5.994 7.214 1.00 0.00 C ATOM 257 CG GLU A 16 0.466 6.065 6.109 1.00 0.00 C ATOM 258 CD GLU A 16 1.332 7.310 6.308 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.775 8.352 6.612 1.00 0.00 O ATOM 260 OE2 GLU A 16 2.537 7.201 6.154 1.00 0.00 O ATOM 0 H GLU A 16 -2.580 4.602 8.843 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.628 4.483 6.024 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.249 6.860 7.157 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.109 6.023 8.192 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.088 5.170 6.128 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.017 6.097 5.132 1.00 0.00 H new ATOM 267 N THR A 17 0.159 2.867 6.778 1.00 0.00 N ATOM 268 CA THR A 17 0.957 1.691 7.238 1.00 0.00 C ATOM 269 C THR A 17 2.315 1.664 6.531 1.00 0.00 C ATOM 270 O THR A 17 2.471 2.200 5.450 1.00 0.00 O ATOM 271 CB THR A 17 0.122 0.471 6.846 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.169 0.575 7.431 1.00 0.00 O ATOM 273 CG2 THR A 17 0.808 -0.803 7.342 1.00 0.00 C ATOM 0 H THR A 17 0.273 3.106 5.793 1.00 0.00 H new ATOM 0 HA THR A 17 1.159 1.720 8.309 1.00 0.00 H new ATOM 0 HB THR A 17 0.028 0.430 5.761 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.706 -0.205 7.179 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.211 -1.671 7.061 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.797 -0.882 6.892 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.905 -0.765 8.427 1.00 0.00 H new ATOM 281 N THR A 18 3.297 1.044 7.137 1.00 0.00 N ATOM 282 CA THR A 18 4.650 0.977 6.506 1.00 0.00 C ATOM 283 C THR A 18 5.198 -0.451 6.573 1.00 0.00 C ATOM 284 O THR A 18 4.609 -1.323 7.184 1.00 0.00 O ATOM 285 CB THR A 18 5.521 1.924 7.334 1.00 0.00 C ATOM 286 OG1 THR A 18 5.512 1.506 8.692 1.00 0.00 O ATOM 287 CG2 THR A 18 4.972 3.347 7.232 1.00 0.00 C ATOM 0 H THR A 18 3.219 0.581 8.043 1.00 0.00 H new ATOM 0 HA THR A 18 4.627 1.258 5.453 1.00 0.00 H new ATOM 0 HB THR A 18 6.542 1.905 6.954 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.071 2.110 9.224 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.594 4.020 7.822 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.980 3.666 6.190 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.950 3.371 7.611 1.00 0.00 H new ATOM 295 N THR A 19 6.324 -0.690 5.950 1.00 0.00 N ATOM 296 CA THR A 19 6.924 -2.059 5.971 1.00 0.00 C ATOM 297 C THR A 19 8.390 -2.000 5.530 1.00 0.00 C ATOM 298 O THR A 19 8.961 -0.935 5.390 1.00 0.00 O ATOM 299 CB THR A 19 6.091 -2.881 4.979 1.00 0.00 C ATOM 300 OG1 THR A 19 6.609 -4.203 4.914 1.00 0.00 O ATOM 301 CG2 THR A 19 6.146 -2.244 3.587 1.00 0.00 C ATOM 0 H THR A 19 6.855 0.006 5.426 1.00 0.00 H new ATOM 0 HA THR A 19 6.911 -2.499 6.968 1.00 0.00 H new ATOM 0 HB THR A 19 5.055 -2.905 5.317 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.447 -4.574 4.022 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.551 -2.837 2.892 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.747 -1.231 3.634 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.180 -2.211 3.243 1.00 0.00 H new ATOM 309 N GLU A 20 8.996 -3.137 5.310 1.00 0.00 N ATOM 310 CA GLU A 20 10.425 -3.158 4.874 1.00 0.00 C ATOM 311 C GLU A 20 10.581 -3.987 3.593 1.00 0.00 C ATOM 312 O GLU A 20 10.625 -5.203 3.626 1.00 0.00 O ATOM 313 CB GLU A 20 11.198 -3.792 6.039 1.00 0.00 C ATOM 314 CG GLU A 20 10.646 -5.193 6.356 1.00 0.00 C ATOM 315 CD GLU A 20 11.749 -6.240 6.176 1.00 0.00 C ATOM 316 OE1 GLU A 20 12.499 -6.449 7.115 1.00 0.00 O ATOM 317 OE2 GLU A 20 11.825 -6.815 5.102 1.00 0.00 O ATOM 0 H GLU A 20 8.563 -4.055 5.413 1.00 0.00 H new ATOM 0 HA GLU A 20 10.798 -2.160 4.645 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.256 -3.861 5.786 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.122 -3.157 6.922 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.268 -5.222 7.378 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.806 -5.420 5.699 1.00 0.00 H new ATOM 324 N ALA A 21 10.664 -3.331 2.464 1.00 0.00 N ATOM 325 CA ALA A 21 10.818 -4.065 1.173 1.00 0.00 C ATOM 326 C ALA A 21 11.981 -3.478 0.373 1.00 0.00 C ATOM 327 O ALA A 21 12.199 -2.281 0.372 1.00 0.00 O ATOM 328 CB ALA A 21 9.496 -3.851 0.433 1.00 0.00 C ATOM 0 H ALA A 21 10.632 -2.315 2.381 1.00 0.00 H new ATOM 0 HA ALA A 21 11.033 -5.123 1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.531 -4.362 -0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.676 -4.254 1.028 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.338 -2.785 0.272 1.00 0.00 H new ATOM 334 N VAL A 22 12.727 -4.311 -0.307 1.00 0.00 N ATOM 335 CA VAL A 22 13.882 -3.803 -1.110 1.00 0.00 C ATOM 336 C VAL A 22 13.386 -2.829 -2.187 1.00 0.00 C ATOM 337 O VAL A 22 14.083 -1.909 -2.572 1.00 0.00 O ATOM 338 CB VAL A 22 14.519 -5.050 -1.739 1.00 0.00 C ATOM 339 CG1 VAL A 22 13.500 -5.768 -2.630 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.729 -4.639 -2.581 1.00 0.00 C ATOM 0 H VAL A 22 12.587 -5.321 -0.341 1.00 0.00 H new ATOM 0 HA VAL A 22 14.602 -3.256 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 22 14.838 -5.724 -0.944 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.961 -6.651 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.641 -6.069 -2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.172 -5.095 -3.423 1.00 0.00 H new ATOM 0 HG21 VAL A 22 16.180 -5.526 -3.027 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.409 -3.959 -3.370 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.461 -4.140 -1.946 1.00 0.00 H new ATOM 350 N ASP A 23 12.185 -3.027 -2.667 1.00 0.00 N ATOM 351 CA ASP A 23 11.628 -2.117 -3.715 1.00 0.00 C ATOM 352 C ASP A 23 10.139 -2.402 -3.930 1.00 0.00 C ATOM 353 O ASP A 23 9.581 -3.309 -3.342 1.00 0.00 O ATOM 354 CB ASP A 23 12.429 -2.410 -4.993 1.00 0.00 C ATOM 355 CG ASP A 23 12.393 -3.910 -5.325 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.470 -4.579 -4.889 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.295 -4.363 -6.011 1.00 0.00 O ATOM 0 H ASP A 23 11.563 -3.782 -2.378 1.00 0.00 H new ATOM 0 HA ASP A 23 11.712 -1.069 -3.426 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.018 -1.838 -5.825 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.462 -2.086 -4.863 1.00 0.00 H new ATOM 362 N ALA A 24 9.492 -1.627 -4.766 1.00 0.00 N ATOM 363 CA ALA A 24 8.033 -1.835 -5.024 1.00 0.00 C ATOM 364 C ALA A 24 7.754 -3.277 -5.468 1.00 0.00 C ATOM 365 O ALA A 24 6.662 -3.785 -5.295 1.00 0.00 O ATOM 366 CB ALA A 24 7.680 -0.856 -6.146 1.00 0.00 C ATOM 0 H ALA A 24 9.914 -0.856 -5.283 1.00 0.00 H new ATOM 0 HA ALA A 24 7.439 -1.665 -4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.622 -0.950 -6.392 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.887 0.163 -5.819 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.279 -1.082 -7.028 1.00 0.00 H new ATOM 372 N ALA A 25 8.733 -3.936 -6.037 1.00 0.00 N ATOM 373 CA ALA A 25 8.528 -5.346 -6.493 1.00 0.00 C ATOM 374 C ALA A 25 8.146 -6.241 -5.309 1.00 0.00 C ATOM 375 O ALA A 25 7.481 -7.247 -5.472 1.00 0.00 O ATOM 376 CB ALA A 25 9.873 -5.781 -7.079 1.00 0.00 C ATOM 0 H ALA A 25 9.665 -3.559 -6.206 1.00 0.00 H new ATOM 0 HA ALA A 25 7.722 -5.424 -7.223 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.799 -6.809 -7.435 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.136 -5.127 -7.910 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.643 -5.718 -6.310 1.00 0.00 H new ATOM 382 N THR A 26 8.561 -5.880 -4.120 1.00 0.00 N ATOM 383 CA THR A 26 8.225 -6.706 -2.921 1.00 0.00 C ATOM 384 C THR A 26 7.260 -5.947 -2.004 1.00 0.00 C ATOM 385 O THR A 26 6.479 -6.541 -1.285 1.00 0.00 O ATOM 386 CB THR A 26 9.561 -6.942 -2.213 1.00 0.00 C ATOM 387 OG1 THR A 26 10.561 -7.237 -3.179 1.00 0.00 O ATOM 388 CG2 THR A 26 9.425 -8.115 -1.241 1.00 0.00 C ATOM 0 H THR A 26 9.119 -5.048 -3.929 1.00 0.00 H new ATOM 0 HA THR A 26 7.735 -7.641 -3.192 1.00 0.00 H new ATOM 0 HB THR A 26 9.843 -6.046 -1.660 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.313 -7.690 -2.743 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.377 -8.282 -0.737 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.658 -7.887 -0.501 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.143 -9.013 -1.791 1.00 0.00 H new ATOM 396 N ALA A 27 7.310 -4.638 -2.026 1.00 0.00 N ATOM 397 CA ALA A 27 6.396 -3.831 -1.156 1.00 0.00 C ATOM 398 C ALA A 27 4.933 -4.137 -1.491 1.00 0.00 C ATOM 399 O ALA A 27 4.131 -4.409 -0.617 1.00 0.00 O ATOM 400 CB ALA A 27 6.721 -2.371 -1.476 1.00 0.00 C ATOM 0 H ALA A 27 7.944 -4.092 -2.609 1.00 0.00 H new ATOM 0 HA ALA A 27 6.535 -4.057 -0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.089 -1.717 -0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.768 -2.173 -1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.538 -2.181 -2.534 1.00 0.00 H new ATOM 406 N GLU A 28 4.584 -4.096 -2.752 1.00 0.00 N ATOM 407 CA GLU A 28 3.172 -4.386 -3.158 1.00 0.00 C ATOM 408 C GLU A 28 2.770 -5.793 -2.713 1.00 0.00 C ATOM 409 O GLU A 28 1.667 -6.010 -2.258 1.00 0.00 O ATOM 410 CB GLU A 28 3.164 -4.282 -4.685 1.00 0.00 C ATOM 411 CG GLU A 28 1.721 -4.285 -5.192 1.00 0.00 C ATOM 412 CD GLU A 28 1.670 -4.916 -6.585 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.279 -5.957 -6.765 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.023 -4.346 -7.448 1.00 0.00 O ATOM 0 H GLU A 28 5.216 -3.874 -3.521 1.00 0.00 H new ATOM 0 HA GLU A 28 2.464 -3.695 -2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.669 -3.369 -5.000 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.714 -5.117 -5.119 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.084 -4.843 -4.505 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.335 -3.266 -5.228 1.00 0.00 H new ATOM 421 N LYS A 29 3.657 -6.749 -2.835 1.00 0.00 N ATOM 422 CA LYS A 29 3.321 -8.148 -2.412 1.00 0.00 C ATOM 423 C LYS A 29 2.893 -8.172 -0.940 1.00 0.00 C ATOM 424 O LYS A 29 2.025 -8.931 -0.549 1.00 0.00 O ATOM 425 CB LYS A 29 4.609 -8.949 -2.607 1.00 0.00 C ATOM 426 CG LYS A 29 4.970 -8.982 -4.093 1.00 0.00 C ATOM 427 CD LYS A 29 5.688 -10.293 -4.417 1.00 0.00 C ATOM 428 CE LYS A 29 5.770 -10.470 -5.934 1.00 0.00 C ATOM 429 NZ LYS A 29 6.756 -11.567 -6.141 1.00 0.00 N ATOM 0 H LYS A 29 4.598 -6.624 -3.208 1.00 0.00 H new ATOM 0 HA LYS A 29 2.494 -8.561 -2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.420 -8.498 -2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.479 -9.964 -2.231 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.069 -8.890 -4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.609 -8.135 -4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.689 -10.287 -3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.154 -11.132 -3.971 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.798 -10.728 -6.354 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.094 -9.551 -6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.867 -11.747 -7.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.673 -11.290 -5.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.418 -12.431 -5.672 1.00 0.00 H new ATOM 443 N VAL A 30 3.496 -7.343 -0.127 1.00 0.00 N ATOM 444 CA VAL A 30 3.133 -7.305 1.321 1.00 0.00 C ATOM 445 C VAL A 30 1.915 -6.399 1.534 1.00 0.00 C ATOM 446 O VAL A 30 0.968 -6.768 2.204 1.00 0.00 O ATOM 447 CB VAL A 30 4.369 -6.728 2.023 1.00 0.00 C ATOM 448 CG1 VAL A 30 4.102 -6.594 3.525 1.00 0.00 C ATOM 449 CG2 VAL A 30 5.562 -7.662 1.804 1.00 0.00 C ATOM 0 H VAL A 30 4.227 -6.688 -0.405 1.00 0.00 H new ATOM 0 HA VAL A 30 2.868 -8.288 1.710 1.00 0.00 H new ATOM 0 HB VAL A 30 4.589 -5.745 1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.984 -6.184 4.016 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.254 -5.928 3.686 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.877 -7.575 3.943 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.441 -7.253 2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.335 -8.645 2.217 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.761 -7.754 0.736 1.00 0.00 H new ATOM 459 N PHE A 31 1.938 -5.218 0.971 1.00 0.00 N ATOM 460 CA PHE A 31 0.785 -4.282 1.142 1.00 0.00 C ATOM 461 C PHE A 31 -0.462 -4.850 0.462 1.00 0.00 C ATOM 462 O PHE A 31 -1.565 -4.706 0.957 1.00 0.00 O ATOM 463 CB PHE A 31 1.216 -2.974 0.475 1.00 0.00 C ATOM 464 CG PHE A 31 2.018 -2.142 1.452 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.505 -1.861 2.726 1.00 0.00 C ATOM 466 CD2 PHE A 31 3.274 -1.650 1.082 1.00 0.00 C ATOM 467 CE1 PHE A 31 2.249 -1.090 3.626 1.00 0.00 C ATOM 468 CE2 PHE A 31 4.017 -0.878 1.983 1.00 0.00 C ATOM 469 CZ PHE A 31 3.505 -0.598 3.255 1.00 0.00 C ATOM 0 H PHE A 31 2.705 -4.861 0.401 1.00 0.00 H new ATOM 0 HA PHE A 31 0.534 -4.131 2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.813 -3.187 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.339 -2.418 0.143 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.535 -2.240 3.013 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.671 -1.866 0.101 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.853 -0.875 4.608 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.986 -0.498 1.696 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.079 -0.003 3.950 1.00 0.00 H new ATOM 479 N LYS A 32 -0.296 -5.499 -0.664 1.00 0.00 N ATOM 480 CA LYS A 32 -1.476 -6.083 -1.369 1.00 0.00 C ATOM 481 C LYS A 32 -2.114 -7.159 -0.488 1.00 0.00 C ATOM 482 O LYS A 32 -3.319 -7.209 -0.328 1.00 0.00 O ATOM 483 CB LYS A 32 -0.928 -6.702 -2.656 1.00 0.00 C ATOM 484 CG LYS A 32 -2.085 -7.259 -3.487 1.00 0.00 C ATOM 485 CD LYS A 32 -2.701 -6.134 -4.322 1.00 0.00 C ATOM 486 CE LYS A 32 -4.149 -6.488 -4.670 1.00 0.00 C ATOM 487 NZ LYS A 32 -4.492 -5.611 -5.824 1.00 0.00 N ATOM 0 H LYS A 32 0.602 -5.649 -1.123 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.239 -5.335 -1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.383 -5.952 -3.229 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.222 -7.497 -2.418 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.728 -8.056 -4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.839 -7.696 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.668 -5.196 -3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.123 -5.986 -5.234 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.246 -7.542 -4.932 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.814 -6.307 -3.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.472 -5.795 -6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.397 -4.614 -5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.847 -5.810 -6.615 1.00 0.00 H new ATOM 501 N GLN A 33 -1.306 -8.012 0.096 1.00 0.00 N ATOM 502 CA GLN A 33 -1.855 -9.083 0.986 1.00 0.00 C ATOM 503 C GLN A 33 -2.597 -8.447 2.160 1.00 0.00 C ATOM 504 O GLN A 33 -3.569 -8.979 2.664 1.00 0.00 O ATOM 505 CB GLN A 33 -0.637 -9.870 1.476 1.00 0.00 C ATOM 506 CG GLN A 33 -1.101 -11.040 2.347 1.00 0.00 C ATOM 507 CD GLN A 33 -1.660 -12.151 1.456 1.00 0.00 C ATOM 508 OE1 GLN A 33 -0.968 -12.664 0.599 1.00 0.00 O ATOM 509 NE2 GLN A 33 -2.892 -12.547 1.623 1.00 0.00 N ATOM 0 H GLN A 33 -0.291 -8.012 -0.005 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.564 -9.730 0.469 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.064 -10.241 0.626 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.025 -9.218 2.046 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -0.268 -11.419 2.939 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -1.864 -10.704 3.049 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.473 -12.116 2.342 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.274 -13.287 1.034 1.00 0.00 H new ATOM 518 N TYR A 34 -2.148 -7.299 2.576 1.00 0.00 N ATOM 519 CA TYR A 34 -2.814 -6.579 3.703 1.00 0.00 C ATOM 520 C TYR A 34 -4.174 -6.053 3.216 1.00 0.00 C ATOM 521 O TYR A 34 -5.208 -6.362 3.777 1.00 0.00 O ATOM 522 CB TYR A 34 -1.833 -5.438 4.064 1.00 0.00 C ATOM 523 CG TYR A 34 -2.542 -4.293 4.758 1.00 0.00 C ATOM 524 CD1 TYR A 34 -2.764 -4.341 6.136 1.00 0.00 C ATOM 525 CD2 TYR A 34 -2.976 -3.189 4.014 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.422 -3.283 6.776 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.633 -2.130 4.650 1.00 0.00 C ATOM 528 CZ TYR A 34 -3.856 -2.177 6.033 1.00 0.00 C ATOM 529 OH TYR A 34 -4.504 -1.133 6.663 1.00 0.00 O ATOM 0 H TYR A 34 -1.339 -6.820 2.181 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.017 -7.201 4.575 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.046 -5.825 4.711 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.350 -5.072 3.158 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.428 -5.194 6.708 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.803 -3.155 2.948 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.595 -3.320 7.841 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.968 -1.278 4.077 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.737 -0.447 6.003 1.00 0.00 H new ATOM 539 N ALA A 35 -4.166 -5.263 2.174 1.00 0.00 N ATOM 540 CA ALA A 35 -5.446 -4.710 1.636 1.00 0.00 C ATOM 541 C ALA A 35 -6.349 -5.850 1.156 1.00 0.00 C ATOM 542 O ALA A 35 -7.525 -5.893 1.463 1.00 0.00 O ATOM 543 CB ALA A 35 -5.037 -3.820 0.462 1.00 0.00 C ATOM 0 H ALA A 35 -3.326 -4.976 1.671 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.004 -4.154 2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.927 -3.377 0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.377 -3.029 0.818 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.515 -4.419 -0.284 1.00 0.00 H new ATOM 549 N ASN A 36 -5.804 -6.774 0.401 1.00 0.00 N ATOM 550 CA ASN A 36 -6.619 -7.919 -0.110 1.00 0.00 C ATOM 551 C ASN A 36 -7.304 -8.653 1.049 1.00 0.00 C ATOM 552 O ASN A 36 -8.398 -9.168 0.908 1.00 0.00 O ATOM 553 CB ASN A 36 -5.623 -8.845 -0.812 1.00 0.00 C ATOM 554 CG ASN A 36 -6.383 -9.863 -1.663 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.284 -9.507 -2.397 1.00 0.00 O ATOM 556 ND2 ASN A 36 -6.058 -11.125 -1.596 1.00 0.00 N ATOM 0 H ASN A 36 -4.825 -6.783 0.116 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.408 -7.584 -0.783 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.949 -8.262 -1.440 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.007 -9.360 -0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -6.560 -11.811 -2.159 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -5.302 -11.425 -0.980 1.00 0.00 H new ATOM 563 N ASP A 37 -6.666 -8.699 2.191 1.00 0.00 N ATOM 564 CA ASP A 37 -7.275 -9.393 3.367 1.00 0.00 C ATOM 565 C ASP A 37 -8.466 -8.588 3.890 1.00 0.00 C ATOM 566 O ASP A 37 -9.544 -9.116 4.088 1.00 0.00 O ATOM 567 CB ASP A 37 -6.165 -9.455 4.419 1.00 0.00 C ATOM 568 CG ASP A 37 -5.384 -10.760 4.261 1.00 0.00 C ATOM 569 OD1 ASP A 37 -6.008 -11.772 3.986 1.00 0.00 O ATOM 570 OD2 ASP A 37 -4.174 -10.727 4.419 1.00 0.00 O ATOM 0 H ASP A 37 -5.749 -8.286 2.360 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.645 -10.386 3.113 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.495 -8.602 4.307 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.594 -9.394 5.419 1.00 0.00 H new ATOM 575 N ASN A 38 -8.278 -7.311 4.108 1.00 0.00 N ATOM 576 CA ASN A 38 -9.397 -6.459 4.614 1.00 0.00 C ATOM 577 C ASN A 38 -10.437 -6.255 3.509 1.00 0.00 C ATOM 578 O ASN A 38 -11.626 -6.393 3.732 1.00 0.00 O ATOM 579 CB ASN A 38 -8.750 -5.126 4.994 1.00 0.00 C ATOM 580 CG ASN A 38 -7.997 -5.282 6.316 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.581 -5.623 7.325 1.00 0.00 O ATOM 582 ND2 ASN A 38 -6.714 -5.044 6.354 1.00 0.00 N ATOM 0 H ASN A 38 -7.396 -6.821 3.957 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.911 -6.913 5.461 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.065 -4.805 4.209 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.513 -4.353 5.087 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.202 -5.144 7.231 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.223 -4.758 5.507 1.00 0.00 H new ATOM 589 N GLY A 39 -9.995 -5.934 2.320 1.00 0.00 N ATOM 590 CA GLY A 39 -10.949 -5.725 1.192 1.00 0.00 C ATOM 591 C GLY A 39 -10.723 -4.348 0.565 1.00 0.00 C ATOM 592 O GLY A 39 -11.664 -3.638 0.261 1.00 0.00 O ATOM 0 H GLY A 39 -9.011 -5.808 2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.813 -6.503 0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.975 -5.806 1.552 1.00 0.00 H new ATOM 596 N ILE A 40 -9.486 -3.966 0.365 1.00 0.00 N ATOM 597 CA ILE A 40 -9.202 -2.634 -0.249 1.00 0.00 C ATOM 598 C ILE A 40 -8.748 -2.806 -1.702 1.00 0.00 C ATOM 599 O ILE A 40 -7.598 -2.590 -2.033 1.00 0.00 O ATOM 600 CB ILE A 40 -8.089 -2.018 0.609 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.614 -1.830 2.038 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.676 -0.654 0.029 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.502 -1.293 2.943 1.00 0.00 C ATOM 0 H ILE A 40 -8.662 -4.519 0.600 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.085 -1.995 -0.272 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.221 -2.678 0.614 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.457 -1.139 2.036 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -8.982 -2.780 2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.886 -0.222 0.643 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.313 -0.787 -0.990 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.537 0.014 0.023 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.887 -1.164 3.955 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.672 -1.999 2.958 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.154 -0.333 2.562 1.00 0.00 H new ATOM 615 N ASP A 41 -9.654 -3.174 -2.571 1.00 0.00 N ATOM 616 CA ASP A 41 -9.297 -3.339 -4.011 1.00 0.00 C ATOM 617 C ASP A 41 -9.637 -2.049 -4.758 1.00 0.00 C ATOM 618 O ASP A 41 -10.241 -2.066 -5.814 1.00 0.00 O ATOM 619 CB ASP A 41 -10.161 -4.498 -4.507 1.00 0.00 C ATOM 620 CG ASP A 41 -9.650 -4.969 -5.869 1.00 0.00 C ATOM 621 OD1 ASP A 41 -10.000 -4.348 -6.859 1.00 0.00 O ATOM 622 OD2 ASP A 41 -8.917 -5.944 -5.900 1.00 0.00 O ATOM 0 H ASP A 41 -10.629 -3.368 -2.344 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.237 -3.541 -4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.131 -5.320 -3.792 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.201 -4.182 -4.586 1.00 0.00 H new ATOM 627 N GLY A 42 -9.263 -0.929 -4.197 1.00 0.00 N ATOM 628 CA GLY A 42 -9.564 0.383 -4.833 1.00 0.00 C ATOM 629 C GLY A 42 -8.725 0.568 -6.093 1.00 0.00 C ATOM 630 O GLY A 42 -8.577 -0.333 -6.897 1.00 0.00 O ATOM 0 H GLY A 42 -8.756 -0.869 -3.314 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.624 0.439 -5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.359 1.191 -4.130 1.00 0.00 H new ATOM 634 N GLU A 43 -8.169 1.739 -6.257 1.00 0.00 N ATOM 635 CA GLU A 43 -7.326 2.020 -7.442 1.00 0.00 C ATOM 636 C GLU A 43 -5.900 2.282 -6.978 1.00 0.00 C ATOM 637 O GLU A 43 -5.589 3.338 -6.458 1.00 0.00 O ATOM 638 CB GLU A 43 -7.931 3.265 -8.091 1.00 0.00 C ATOM 639 CG GLU A 43 -9.261 2.902 -8.756 1.00 0.00 C ATOM 640 CD GLU A 43 -9.454 3.755 -10.012 1.00 0.00 C ATOM 641 OE1 GLU A 43 -8.802 3.472 -11.003 1.00 0.00 O ATOM 642 OE2 GLU A 43 -10.252 4.677 -9.960 1.00 0.00 O ATOM 0 H GLU A 43 -8.268 2.519 -5.608 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.297 1.191 -8.150 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.088 4.039 -7.340 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.242 3.673 -8.831 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.272 1.844 -9.017 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -10.084 3.068 -8.061 1.00 0.00 H new ATOM 649 N TRP A 44 -5.045 1.311 -7.127 1.00 0.00 N ATOM 650 CA TRP A 44 -3.647 1.467 -6.659 1.00 0.00 C ATOM 651 C TRP A 44 -2.839 2.409 -7.543 1.00 0.00 C ATOM 652 O TRP A 44 -2.959 2.424 -8.752 1.00 0.00 O ATOM 653 CB TRP A 44 -3.056 0.065 -6.681 1.00 0.00 C ATOM 654 CG TRP A 44 -3.616 -0.683 -5.524 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.896 -1.105 -5.423 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.952 -1.079 -4.294 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.059 -1.741 -4.207 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.888 -1.749 -3.475 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.639 -0.925 -3.815 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.537 -2.246 -2.224 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.281 -1.426 -2.554 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.228 -2.085 -1.759 1.00 0.00 C ATOM 0 H TRP A 44 -5.259 0.411 -7.556 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.620 1.913 -5.665 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.302 -0.438 -7.616 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.969 0.108 -6.618 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.664 -0.968 -6.169 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.936 -2.154 -3.889 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.902 -0.418 -4.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.271 -2.753 -1.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.270 -1.303 -2.194 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.948 -2.468 -0.789 1.00 0.00 H new ATOM 673 N THR A 45 -1.996 3.176 -6.918 1.00 0.00 N ATOM 674 CA THR A 45 -1.122 4.126 -7.651 1.00 0.00 C ATOM 675 C THR A 45 0.157 4.307 -6.840 1.00 0.00 C ATOM 676 O THR A 45 0.116 4.483 -5.636 1.00 0.00 O ATOM 677 CB THR A 45 -1.903 5.436 -7.742 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.617 5.652 -6.533 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.886 5.366 -8.911 1.00 0.00 C ATOM 0 H THR A 45 -1.874 3.184 -5.905 1.00 0.00 H new ATOM 0 HA THR A 45 -0.852 3.779 -8.648 1.00 0.00 H new ATOM 0 HB THR A 45 -1.207 6.260 -7.902 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.116 6.493 -6.593 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.443 6.301 -8.975 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.337 5.206 -9.839 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.580 4.541 -8.754 1.00 0.00 H new ATOM 687 N TYR A 46 1.286 4.233 -7.481 1.00 0.00 N ATOM 688 CA TYR A 46 2.576 4.364 -6.746 1.00 0.00 C ATOM 689 C TYR A 46 3.170 5.762 -6.963 1.00 0.00 C ATOM 690 O TYR A 46 3.632 6.091 -8.039 1.00 0.00 O ATOM 691 CB TYR A 46 3.452 3.260 -7.361 1.00 0.00 C ATOM 692 CG TYR A 46 4.900 3.386 -6.931 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.290 3.021 -5.637 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.855 3.847 -7.845 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.633 3.116 -5.259 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.197 3.946 -7.466 1.00 0.00 C ATOM 697 CZ TYR A 46 7.588 3.580 -6.175 1.00 0.00 C ATOM 698 OH TYR A 46 8.915 3.670 -5.808 1.00 0.00 O ATOM 0 H TYR A 46 1.374 4.087 -8.487 1.00 0.00 H new ATOM 0 HA TYR A 46 2.481 4.254 -5.666 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.068 2.284 -7.064 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.390 3.310 -8.448 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.554 2.666 -4.931 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.555 4.126 -8.844 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.935 2.832 -4.262 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.932 4.305 -8.171 1.00 0.00 H new ATOM 0 HH TYR A 46 9.441 4.009 -6.562 1.00 0.00 H new ATOM 708 N ASP A 47 3.159 6.580 -5.941 1.00 0.00 N ATOM 709 CA ASP A 47 3.720 7.958 -6.070 1.00 0.00 C ATOM 710 C ASP A 47 5.241 7.925 -5.898 1.00 0.00 C ATOM 711 O ASP A 47 5.747 7.700 -4.814 1.00 0.00 O ATOM 712 CB ASP A 47 3.069 8.760 -4.942 1.00 0.00 C ATOM 713 CG ASP A 47 1.820 9.465 -5.472 1.00 0.00 C ATOM 714 OD1 ASP A 47 1.951 10.229 -6.414 1.00 0.00 O ATOM 715 OD2 ASP A 47 0.754 9.229 -4.928 1.00 0.00 O ATOM 0 H ASP A 47 2.784 6.351 -5.020 1.00 0.00 H new ATOM 0 HA ASP A 47 3.519 8.396 -7.048 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.804 8.098 -4.117 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.774 9.493 -4.549 1.00 0.00 H new ATOM 720 N ASP A 48 5.968 8.144 -6.964 1.00 0.00 N ATOM 721 CA ASP A 48 7.461 8.125 -6.879 1.00 0.00 C ATOM 722 C ASP A 48 7.974 9.308 -6.045 1.00 0.00 C ATOM 723 O ASP A 48 9.085 9.286 -5.549 1.00 0.00 O ATOM 724 CB ASP A 48 7.947 8.232 -8.329 1.00 0.00 C ATOM 725 CG ASP A 48 7.430 9.529 -8.962 1.00 0.00 C ATOM 726 OD1 ASP A 48 6.344 9.502 -9.517 1.00 0.00 O ATOM 727 OD2 ASP A 48 8.131 10.524 -8.882 1.00 0.00 O ATOM 0 H ASP A 48 5.591 8.336 -7.892 1.00 0.00 H new ATOM 0 HA ASP A 48 7.829 7.222 -6.392 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.036 8.213 -8.358 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.597 7.373 -8.902 1.00 0.00 H new ATOM 732 N ALA A 49 7.179 10.343 -5.891 1.00 0.00 N ATOM 733 CA ALA A 49 7.622 11.531 -5.095 1.00 0.00 C ATOM 734 C ALA A 49 8.098 11.107 -3.700 1.00 0.00 C ATOM 735 O ALA A 49 9.101 11.588 -3.206 1.00 0.00 O ATOM 736 CB ALA A 49 6.387 12.428 -4.985 1.00 0.00 C ATOM 0 H ALA A 49 6.240 10.414 -6.284 1.00 0.00 H new ATOM 0 HA ALA A 49 8.459 12.042 -5.570 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.636 13.322 -4.413 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.057 12.717 -5.983 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.587 11.886 -4.481 1.00 0.00 H new ATOM 742 N THR A 50 7.384 10.211 -3.067 1.00 0.00 N ATOM 743 CA THR A 50 7.787 9.751 -1.703 1.00 0.00 C ATOM 744 C THR A 50 7.543 8.244 -1.545 1.00 0.00 C ATOM 745 O THR A 50 7.484 7.733 -0.443 1.00 0.00 O ATOM 746 CB THR A 50 6.897 10.540 -0.740 1.00 0.00 C ATOM 747 OG1 THR A 50 5.533 10.254 -1.017 1.00 0.00 O ATOM 748 CG2 THR A 50 7.152 12.039 -0.912 1.00 0.00 C ATOM 0 H THR A 50 6.538 9.777 -3.436 1.00 0.00 H new ATOM 0 HA THR A 50 8.847 9.918 -1.514 1.00 0.00 H new ATOM 0 HB THR A 50 7.129 10.252 0.285 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.961 10.757 -0.400 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.516 12.597 -0.225 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.198 12.257 -0.697 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.923 12.332 -1.937 1.00 0.00 H new ATOM 756 N LYS A 51 7.406 7.524 -2.637 1.00 0.00 N ATOM 757 CA LYS A 51 7.170 6.043 -2.558 1.00 0.00 C ATOM 758 C LYS A 51 6.021 5.716 -1.595 1.00 0.00 C ATOM 759 O LYS A 51 6.233 5.517 -0.412 1.00 0.00 O ATOM 760 CB LYS A 51 8.489 5.452 -2.041 1.00 0.00 C ATOM 761 CG LYS A 51 9.113 4.569 -3.122 1.00 0.00 C ATOM 762 CD LYS A 51 10.019 5.420 -4.016 1.00 0.00 C ATOM 763 CE LYS A 51 11.237 4.597 -4.441 1.00 0.00 C ATOM 764 NZ LYS A 51 12.203 4.735 -3.315 1.00 0.00 N ATOM 0 H LYS A 51 7.448 7.901 -3.584 1.00 0.00 H new ATOM 0 HA LYS A 51 6.886 5.631 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.177 6.253 -1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.309 4.867 -1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.689 3.765 -2.663 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.331 4.100 -3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.469 5.755 -4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.340 6.314 -3.481 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.970 3.553 -4.607 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.661 4.970 -5.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.067 4.198 -3.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.443 5.738 -3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 11.774 4.365 -2.443 1.00 0.00 H new ATOM 778 N THR A 52 4.813 5.654 -2.094 1.00 0.00 N ATOM 779 CA THR A 52 3.657 5.336 -1.205 1.00 0.00 C ATOM 780 C THR A 52 2.494 4.755 -2.013 1.00 0.00 C ATOM 781 O THR A 52 1.825 5.459 -2.745 1.00 0.00 O ATOM 782 CB THR A 52 3.256 6.674 -0.582 1.00 0.00 C ATOM 783 OG1 THR A 52 4.381 7.247 0.068 1.00 0.00 O ATOM 784 CG2 THR A 52 2.135 6.451 0.434 1.00 0.00 C ATOM 0 H THR A 52 4.578 5.809 -3.074 1.00 0.00 H new ATOM 0 HA THR A 52 3.917 4.592 -0.452 1.00 0.00 H new ATOM 0 HB THR A 52 2.905 7.348 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.025 6.542 0.290 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.850 7.405 0.877 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.272 6.012 -0.067 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.482 5.777 1.217 1.00 0.00 H new ATOM 792 N PHE A 53 2.236 3.477 -1.867 1.00 0.00 N ATOM 793 CA PHE A 53 1.096 2.848 -2.609 1.00 0.00 C ATOM 794 C PHE A 53 -0.207 3.536 -2.195 1.00 0.00 C ATOM 795 O PHE A 53 -0.524 3.611 -1.023 1.00 0.00 O ATOM 796 CB PHE A 53 1.088 1.380 -2.176 1.00 0.00 C ATOM 797 CG PHE A 53 2.312 0.680 -2.716 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.267 0.063 -3.972 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.490 0.642 -1.959 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.399 -0.592 -4.471 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.622 -0.012 -2.459 1.00 0.00 C ATOM 802 CZ PHE A 53 4.577 -0.629 -3.715 1.00 0.00 C ATOM 0 H PHE A 53 2.764 2.843 -1.267 1.00 0.00 H new ATOM 0 HA PHE A 53 1.195 2.941 -3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.070 1.312 -1.088 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.186 0.889 -2.541 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.359 0.092 -4.556 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.525 1.117 -0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.364 -1.069 -5.439 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.530 -0.041 -1.876 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.451 -1.133 -4.101 1.00 0.00 H new ATOM 812 N THR A 54 -0.943 4.073 -3.132 1.00 0.00 N ATOM 813 CA THR A 54 -2.202 4.793 -2.752 1.00 0.00 C ATOM 814 C THR A 54 -3.468 4.111 -3.298 1.00 0.00 C ATOM 815 O THR A 54 -3.894 4.383 -4.405 1.00 0.00 O ATOM 816 CB THR A 54 -2.041 6.185 -3.365 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.824 6.761 -2.910 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.214 7.076 -2.950 1.00 0.00 C ATOM 0 H THR A 54 -0.735 4.048 -4.130 1.00 0.00 H new ATOM 0 HA THR A 54 -2.333 4.807 -1.670 1.00 0.00 H new ATOM 0 HB THR A 54 -2.024 6.100 -4.452 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.717 7.653 -3.303 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.093 8.066 -3.390 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.147 6.635 -3.300 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.239 7.163 -1.864 1.00 0.00 H new ATOM 826 N VAL A 55 -4.102 3.263 -2.510 1.00 0.00 N ATOM 827 CA VAL A 55 -5.365 2.618 -2.968 1.00 0.00 C ATOM 828 C VAL A 55 -6.561 3.422 -2.439 1.00 0.00 C ATOM 829 O VAL A 55 -6.418 4.266 -1.572 1.00 0.00 O ATOM 830 CB VAL A 55 -5.380 1.177 -2.414 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.501 1.178 -0.892 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.578 0.426 -2.997 1.00 0.00 C ATOM 0 H VAL A 55 -3.794 2.997 -1.575 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.428 2.593 -4.056 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.445 0.692 -2.695 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.509 0.151 -0.527 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.653 1.710 -0.460 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.427 1.674 -0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.593 -0.592 -2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.499 0.936 -2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.497 0.399 -4.084 1.00 0.00 H new ATOM 842 N THR A 56 -7.728 3.161 -2.953 1.00 0.00 N ATOM 843 CA THR A 56 -8.939 3.901 -2.501 1.00 0.00 C ATOM 844 C THR A 56 -10.199 3.109 -2.865 1.00 0.00 C ATOM 845 O THR A 56 -10.570 3.018 -4.021 1.00 0.00 O ATOM 846 CB THR A 56 -8.882 5.215 -3.279 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.702 5.920 -2.922 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.109 6.079 -2.962 1.00 0.00 C ATOM 0 H THR A 56 -7.898 2.460 -3.674 1.00 0.00 H new ATOM 0 HA THR A 56 -8.968 4.059 -1.423 1.00 0.00 H new ATOM 0 HB THR A 56 -8.875 4.994 -4.346 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.339 5.550 -2.090 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.053 7.011 -3.524 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.015 5.541 -3.241 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.133 6.300 -1.895 1.00 0.00 H new ATOM 856 N GLU A 57 -10.852 2.537 -1.888 1.00 0.00 N ATOM 857 CA GLU A 57 -12.088 1.747 -2.166 1.00 0.00 C ATOM 858 C GLU A 57 -13.284 2.361 -1.434 1.00 0.00 C ATOM 859 O GLU A 57 -14.008 3.120 -2.057 1.00 0.00 O ATOM 860 CB GLU A 57 -11.789 0.347 -1.628 1.00 0.00 C ATOM 861 CG GLU A 57 -12.819 -0.642 -2.178 1.00 0.00 C ATOM 862 CD GLU A 57 -13.998 -0.743 -1.208 1.00 0.00 C ATOM 863 OE1 GLU A 57 -13.807 -1.278 -0.129 1.00 0.00 O ATOM 864 OE2 GLU A 57 -15.071 -0.282 -1.561 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.455 2.062 -0.264 1.00 0.00 O ATOM 0 H GLU A 57 -10.582 2.583 -0.906 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.341 1.732 -3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -10.784 0.041 -1.919 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.818 0.351 -0.538 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -13.167 -0.314 -3.157 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.361 -1.622 -2.314 1.00 0.00 H new TER 872 GLU A 57