USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 448 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LEU N :NH3+ -121:sc= 0.171 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0254) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 0.234 (180deg=0.0505) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -144:sc= -0.508 (180deg=-1.75!) USER MOD Single : A 45 SER OG : rot 180:sc= -0.0329 USER MOD Single : A 46 SER OG : rot -27:sc= 0.775 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= -0.0296 USER MOD Single : A 55 ASN : amide:sc= -0.677 K(o=-0.68,f=-2.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -2.28 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.62! C(o=-1.6!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -9.270 7.178 -0.578 1.00 0.00 N ATOM 2 CA LEU A 1 -10.321 6.593 -1.394 1.00 0.00 C ATOM 3 C LEU A 1 -10.814 5.303 -0.735 1.00 0.00 C ATOM 4 O LEU A 1 -10.312 4.908 0.316 1.00 0.00 O ATOM 5 CB LEU A 1 -9.839 6.403 -2.833 1.00 0.00 C ATOM 6 CG LEU A 1 -9.810 7.662 -3.703 1.00 0.00 C ATOM 7 CD1 LEU A 1 -9.043 7.413 -5.002 1.00 0.00 C ATOM 8 CD2 LEU A 1 -11.226 8.181 -3.964 1.00 0.00 C ATOM 0 H1 LEU A 1 -9.550 8.136 -0.285 1.00 0.00 H new ATOM 0 H2 LEU A 1 -9.117 6.589 0.265 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.390 7.228 -1.129 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.175 7.267 -1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.834 5.981 -2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.481 5.666 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.277 8.441 -3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -9.038 8.323 -5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -8.018 7.125 -4.770 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -9.526 6.613 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -11.177 9.076 -4.584 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -11.805 7.414 -4.478 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.705 8.423 -3.015 1.00 0.00 H new ATOM 18 N LYS A 2 -11.791 4.683 -1.380 1.00 0.00 N ATOM 19 CA LYS A 2 -12.357 3.445 -0.870 1.00 0.00 C ATOM 20 C LYS A 2 -11.521 2.264 -1.366 1.00 0.00 C ATOM 21 O LYS A 2 -11.540 1.940 -2.553 1.00 0.00 O ATOM 22 CB LYS A 2 -13.840 3.345 -1.233 1.00 0.00 C ATOM 23 CG LYS A 2 -14.447 2.045 -0.702 1.00 0.00 C ATOM 24 CD LYS A 2 -15.976 2.100 -0.737 1.00 0.00 C ATOM 25 CE LYS A 2 -16.519 1.442 -2.007 1.00 0.00 C ATOM 26 NZ LYS A 2 -17.984 1.253 -1.907 1.00 0.00 N ATOM 0 H LYS A 2 -12.205 5.014 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.317 3.428 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.378 4.198 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.957 3.390 -2.316 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.096 1.204 -1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.109 1.872 0.320 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.382 1.596 0.140 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.307 3.137 -0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.284 2.061 -2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.032 0.479 -2.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.336 0.805 -2.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -18.201 0.644 -1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.445 2.177 -1.781 1.00 0.00 H new ATOM 39 N CYS A 3 -10.806 1.653 -0.433 1.00 0.00 N ATOM 40 CA CYS A 3 -9.964 0.515 -0.761 1.00 0.00 C ATOM 41 C CYS A 3 -10.295 -0.622 0.208 1.00 0.00 C ATOM 42 O CYS A 3 -11.228 -0.514 1.002 1.00 0.00 O ATOM 43 CB CYS A 3 -8.479 0.881 -0.726 1.00 0.00 C ATOM 44 SG CYS A 3 -7.926 1.978 -2.082 1.00 0.00 S ATOM 0 H CYS A 3 -10.792 1.924 0.550 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.167 0.192 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.261 1.365 0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.892 -0.037 -0.758 1.00 0.00 H new ATOM 49 N LYS A 4 -9.511 -1.686 0.111 1.00 0.00 N ATOM 50 CA LYS A 4 -9.710 -2.842 0.969 1.00 0.00 C ATOM 51 C LYS A 4 -8.826 -2.707 2.211 1.00 0.00 C ATOM 52 O LYS A 4 -7.796 -2.036 2.174 1.00 0.00 O ATOM 53 CB LYS A 4 -9.478 -4.136 0.187 1.00 0.00 C ATOM 54 CG LYS A 4 -10.562 -4.337 -0.874 1.00 0.00 C ATOM 55 CD LYS A 4 -11.691 -5.222 -0.343 1.00 0.00 C ATOM 56 CE LYS A 4 -12.697 -5.548 -1.449 1.00 0.00 C ATOM 57 NZ LYS A 4 -12.149 -6.576 -2.362 1.00 0.00 N ATOM 0 H LYS A 4 -8.737 -1.772 -0.548 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.743 -2.887 1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.498 -4.106 -0.290 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.473 -4.984 0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.964 -3.370 -1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.126 -4.792 -1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.275 -6.146 0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -12.199 -4.716 0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.628 -5.904 -1.008 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.935 -4.644 -2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.890 -6.884 -3.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.352 -6.176 -2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.819 -7.392 -1.808 1.00 0.00 H new ATOM 70 N LYS A 5 -9.261 -3.356 3.281 1.00 0.00 N ATOM 71 CA LYS A 5 -8.522 -3.317 4.532 1.00 0.00 C ATOM 72 C LYS A 5 -7.497 -4.453 4.549 1.00 0.00 C ATOM 73 O LYS A 5 -7.281 -5.115 3.535 1.00 0.00 O ATOM 74 CB LYS A 5 -9.483 -3.339 5.722 1.00 0.00 C ATOM 75 CG LYS A 5 -9.979 -1.929 6.052 1.00 0.00 C ATOM 76 CD LYS A 5 -10.740 -1.912 7.379 1.00 0.00 C ATOM 77 CE LYS A 5 -10.093 -0.941 8.369 1.00 0.00 C ATOM 78 NZ LYS A 5 -9.949 -1.576 9.699 1.00 0.00 N ATOM 0 H LYS A 5 -10.116 -3.912 3.308 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.966 -2.383 4.617 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -10.332 -3.984 5.496 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.982 -3.765 6.591 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.132 -1.245 6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.627 -1.571 5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.776 -1.622 7.204 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.757 -2.915 7.806 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.115 -0.633 7.999 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.700 -0.040 8.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.508 -0.904 10.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.887 -1.848 10.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.351 -2.423 9.617 1.00 0.00 H new ATOM 91 N LEU A 6 -6.891 -4.643 5.711 1.00 0.00 N ATOM 92 CA LEU A 6 -5.893 -5.686 5.874 1.00 0.00 C ATOM 93 C LEU A 6 -6.375 -6.960 5.176 1.00 0.00 C ATOM 94 O LEU A 6 -5.796 -7.380 4.175 1.00 0.00 O ATOM 95 CB LEU A 6 -5.561 -5.885 7.354 1.00 0.00 C ATOM 96 CG LEU A 6 -4.498 -4.950 7.934 1.00 0.00 C ATOM 97 CD1 LEU A 6 -5.133 -3.668 8.479 1.00 0.00 C ATOM 98 CD2 LEU A 6 -3.656 -5.666 8.992 1.00 0.00 C ATOM 0 H LEU A 6 -7.072 -4.092 6.550 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.957 -5.394 5.398 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.478 -5.763 7.931 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.229 -6.913 7.496 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.824 -4.659 7.128 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.355 -3.021 8.885 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.653 -3.149 7.674 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.843 -3.920 9.266 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.908 -4.979 9.388 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.302 -6.006 9.802 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.158 -6.524 8.541 1.00 0.00 H new ATOM 108 N VAL A 7 -7.430 -7.537 5.731 1.00 0.00 N ATOM 109 CA VAL A 7 -7.996 -8.754 5.174 1.00 0.00 C ATOM 110 C VAL A 7 -9.043 -8.388 4.119 1.00 0.00 C ATOM 111 O VAL A 7 -9.825 -7.459 4.312 1.00 0.00 O ATOM 112 CB VAL A 7 -8.558 -9.631 6.295 1.00 0.00 C ATOM 113 CG1 VAL A 7 -9.400 -10.775 5.727 1.00 0.00 C ATOM 114 CG2 VAL A 7 -7.436 -10.166 7.187 1.00 0.00 C ATOM 0 H VAL A 7 -7.908 -7.185 6.560 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.224 -9.341 4.676 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.209 -9.011 6.911 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.787 -11.383 6.545 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.232 -10.365 5.154 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.782 -11.394 5.077 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.862 -10.786 7.976 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.748 -10.763 6.588 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.897 -9.331 7.634 1.00 0.00 H new ATOM 122 N PRO A 8 -9.023 -9.159 2.999 1.00 0.00 N ATOM 123 CA PRO A 8 -9.960 -8.925 1.913 1.00 0.00 C ATOM 124 C PRO A 8 -11.358 -9.430 2.278 1.00 0.00 C ATOM 125 O PRO A 8 -11.952 -10.212 1.537 1.00 0.00 O ATOM 126 CB PRO A 8 -9.362 -9.645 0.715 1.00 0.00 C ATOM 127 CG PRO A 8 -8.360 -10.637 1.283 1.00 0.00 C ATOM 128 CD PRO A 8 -8.111 -10.268 2.736 1.00 0.00 C ATOM 0 HA PRO A 8 -10.097 -7.866 1.696 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.135 -10.156 0.141 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.875 -8.942 0.039 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.745 -11.654 1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.429 -10.606 0.716 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.311 -11.110 3.398 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.074 -9.974 2.898 1.00 0.00 H new ATOM 136 N LEU A 9 -11.842 -8.963 3.419 1.00 0.00 N ATOM 137 CA LEU A 9 -13.158 -9.358 3.891 1.00 0.00 C ATOM 138 C LEU A 9 -14.060 -8.124 3.963 1.00 0.00 C ATOM 139 O LEU A 9 -15.258 -8.210 3.697 1.00 0.00 O ATOM 140 CB LEU A 9 -13.048 -10.117 5.215 1.00 0.00 C ATOM 141 CG LEU A 9 -12.891 -11.635 5.106 1.00 0.00 C ATOM 142 CD1 LEU A 9 -12.573 -12.252 6.469 1.00 0.00 C ATOM 143 CD2 LEU A 9 -14.126 -12.270 4.464 1.00 0.00 C ATOM 0 H LEU A 9 -11.346 -8.315 4.031 1.00 0.00 H new ATOM 0 HA LEU A 9 -13.621 -10.053 3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.196 -9.722 5.768 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.938 -9.905 5.808 1.00 0.00 H new ATOM 0 HG LEU A 9 -12.045 -11.844 4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.466 -13.332 6.364 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.643 -11.831 6.851 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.383 -12.034 7.165 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.988 -13.349 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -15.004 -12.053 5.072 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -14.267 -11.861 3.464 1.00 0.00 H new ATOM 153 N PHE A 10 -13.451 -7.005 4.325 1.00 0.00 N ATOM 154 CA PHE A 10 -14.184 -5.755 4.435 1.00 0.00 C ATOM 155 C PHE A 10 -13.426 -4.613 3.754 1.00 0.00 C ATOM 156 O PHE A 10 -12.236 -4.736 3.470 1.00 0.00 O ATOM 157 CB PHE A 10 -14.316 -5.445 5.928 1.00 0.00 C ATOM 158 CG PHE A 10 -14.756 -6.640 6.775 1.00 0.00 C ATOM 159 CD1 PHE A 10 -13.827 -7.503 7.268 1.00 0.00 C ATOM 160 CD2 PHE A 10 -16.076 -6.840 7.036 1.00 0.00 C ATOM 161 CE1 PHE A 10 -14.236 -8.613 8.054 1.00 0.00 C ATOM 162 CE2 PHE A 10 -16.484 -7.949 7.823 1.00 0.00 C ATOM 163 CZ PHE A 10 -15.555 -8.812 8.315 1.00 0.00 C ATOM 0 H PHE A 10 -12.458 -6.937 4.546 1.00 0.00 H new ATOM 0 HA PHE A 10 -15.156 -5.849 3.951 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -13.357 -5.083 6.299 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -15.035 -4.636 6.058 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.779 -7.344 7.062 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -16.814 -6.155 6.645 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.499 -9.299 8.444 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -17.532 -8.107 8.031 1.00 0.00 H new ATOM 0 HZ PHE A 10 -15.866 -9.656 8.913 1.00 0.00 H new ATOM 173 N SER A 11 -14.148 -3.529 3.512 1.00 0.00 N ATOM 174 CA SER A 11 -13.560 -2.366 2.870 1.00 0.00 C ATOM 175 C SER A 11 -13.723 -1.136 3.764 1.00 0.00 C ATOM 176 O SER A 11 -14.603 -1.100 4.623 1.00 0.00 O ATOM 177 CB SER A 11 -14.193 -2.114 1.500 1.00 0.00 C ATOM 178 OG SER A 11 -15.616 -2.147 1.556 1.00 0.00 O ATOM 0 H SER A 11 -15.135 -3.432 3.749 1.00 0.00 H new ATOM 0 HA SER A 11 -12.498 -2.559 2.719 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.867 -1.145 1.123 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.840 -2.866 0.794 1.00 0.00 H new ATOM 0 HG SER A 11 -15.982 -1.980 0.663 1.00 0.00 H new ATOM 184 N LYS A 12 -12.860 -0.157 3.533 1.00 0.00 N ATOM 185 CA LYS A 12 -12.898 1.072 4.307 1.00 0.00 C ATOM 186 C LYS A 12 -12.399 2.231 3.441 1.00 0.00 C ATOM 187 O LYS A 12 -11.955 2.021 2.313 1.00 0.00 O ATOM 188 CB LYS A 12 -12.123 0.905 5.615 1.00 0.00 C ATOM 189 CG LYS A 12 -12.807 1.659 6.758 1.00 0.00 C ATOM 190 CD LYS A 12 -11.783 2.415 7.606 1.00 0.00 C ATOM 191 CE LYS A 12 -12.341 3.764 8.065 1.00 0.00 C ATOM 192 NZ LYS A 12 -11.796 4.125 9.393 1.00 0.00 N ATOM 0 H LYS A 12 -12.130 -0.190 2.821 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.922 1.308 4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.049 -0.153 5.866 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.105 1.274 5.489 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.536 2.360 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.356 0.956 7.385 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.511 1.815 8.475 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.872 2.572 7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.086 4.536 7.339 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.429 3.717 8.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.185 5.043 9.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.060 3.396 10.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.760 4.190 9.337 1.00 0.00 H new ATOM 205 N THR A 13 -12.488 3.428 4.001 1.00 0.00 N ATOM 206 CA THR A 13 -12.052 4.620 3.294 1.00 0.00 C ATOM 207 C THR A 13 -10.966 5.345 4.092 1.00 0.00 C ATOM 208 O THR A 13 -11.175 5.702 5.250 1.00 0.00 O ATOM 209 CB THR A 13 -13.284 5.485 3.019 1.00 0.00 C ATOM 210 OG1 THR A 13 -14.036 4.727 2.076 1.00 0.00 O ATOM 211 CG2 THR A 13 -12.939 6.774 2.272 1.00 0.00 C ATOM 0 H THR A 13 -12.856 3.598 4.937 1.00 0.00 H new ATOM 0 HA THR A 13 -11.595 4.368 2.337 1.00 0.00 H new ATOM 0 HB THR A 13 -13.772 5.732 3.962 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.854 5.214 1.843 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.848 7.351 2.102 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.241 7.363 2.867 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.481 6.528 1.314 1.00 0.00 H new ATOM 218 N CYS A 14 -9.830 5.542 3.440 1.00 0.00 N ATOM 219 CA CYS A 14 -8.710 6.218 4.073 1.00 0.00 C ATOM 220 C CYS A 14 -9.179 7.603 4.524 1.00 0.00 C ATOM 221 O CYS A 14 -9.633 8.405 3.709 1.00 0.00 O ATOM 222 CB CYS A 14 -7.499 6.301 3.142 1.00 0.00 C ATOM 223 SG CYS A 14 -7.187 4.794 2.152 1.00 0.00 S ATOM 0 H CYS A 14 -9.661 5.245 2.479 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.380 5.646 4.940 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.637 7.142 2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.613 6.516 3.740 1.00 0.00 H new ATOM 228 N PRO A 15 -9.050 7.848 5.856 1.00 0.00 N ATOM 229 CA PRO A 15 -9.455 9.122 6.425 1.00 0.00 C ATOM 230 C PRO A 15 -8.442 10.219 6.089 1.00 0.00 C ATOM 231 O PRO A 15 -7.389 9.943 5.518 1.00 0.00 O ATOM 232 CB PRO A 15 -9.578 8.864 7.918 1.00 0.00 C ATOM 233 CG PRO A 15 -8.794 7.591 8.187 1.00 0.00 C ATOM 234 CD PRO A 15 -8.517 6.922 6.851 1.00 0.00 C ATOM 0 HA PRO A 15 -10.399 9.484 6.018 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.177 9.699 8.493 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.622 8.749 8.210 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.860 7.819 8.700 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.360 6.924 8.837 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.450 6.755 6.705 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.003 5.949 6.787 1.00 0.00 H new ATOM 242 N ALA A 16 -8.798 11.441 6.459 1.00 0.00 N ATOM 243 CA ALA A 16 -7.933 12.581 6.204 1.00 0.00 C ATOM 244 C ALA A 16 -6.479 12.181 6.465 1.00 0.00 C ATOM 245 O ALA A 16 -6.214 11.260 7.235 1.00 0.00 O ATOM 246 CB ALA A 16 -8.377 13.762 7.069 1.00 0.00 C ATOM 0 H ALA A 16 -9.673 11.666 6.933 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.007 12.894 5.162 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.728 14.617 6.878 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.406 14.025 6.825 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.313 13.486 8.122 1.00 0.00 H new ATOM 251 N GLY A 17 -5.576 12.895 5.809 1.00 0.00 N ATOM 252 CA GLY A 17 -4.156 12.626 5.960 1.00 0.00 C ATOM 253 C GLY A 17 -3.694 11.550 4.975 1.00 0.00 C ATOM 254 O GLY A 17 -2.767 11.772 4.198 1.00 0.00 O ATOM 0 H GLY A 17 -5.800 13.659 5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.589 13.542 5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.950 12.303 6.980 1.00 0.00 H new ATOM 258 N LYS A 18 -4.361 10.407 5.040 1.00 0.00 N ATOM 259 CA LYS A 18 -4.031 9.297 4.164 1.00 0.00 C ATOM 260 C LYS A 18 -5.117 9.154 3.096 1.00 0.00 C ATOM 261 O LYS A 18 -6.199 8.638 3.371 1.00 0.00 O ATOM 262 CB LYS A 18 -3.798 8.023 4.978 1.00 0.00 C ATOM 263 CG LYS A 18 -4.748 7.956 6.176 1.00 0.00 C ATOM 264 CD LYS A 18 -4.591 6.633 6.928 1.00 0.00 C ATOM 265 CE LYS A 18 -3.866 6.841 8.259 1.00 0.00 C ATOM 266 NZ LYS A 18 -2.421 6.559 8.111 1.00 0.00 N ATOM 0 H LYS A 18 -5.129 10.226 5.687 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.094 9.490 3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.946 7.149 4.343 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.765 7.993 5.326 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.547 8.788 6.851 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.777 8.064 5.835 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.573 6.195 7.109 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.035 5.925 6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.009 7.866 8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.294 6.188 9.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.013 6.338 9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.289 5.748 7.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.943 7.393 7.713 1.00 0.00 H new ATOM 279 N ASN A 19 -4.790 9.620 1.899 1.00 0.00 N ATOM 280 CA ASN A 19 -5.725 9.551 0.789 1.00 0.00 C ATOM 281 C ASN A 19 -5.183 8.586 -0.268 1.00 0.00 C ATOM 282 O ASN A 19 -5.715 8.511 -1.375 1.00 0.00 O ATOM 283 CB ASN A 19 -5.902 10.921 0.132 1.00 0.00 C ATOM 284 CG ASN A 19 -7.042 11.701 0.790 1.00 0.00 C ATOM 285 OD1 ASN A 19 -8.179 11.679 0.350 1.00 0.00 O ATOM 286 ND2 ASN A 19 -6.674 12.390 1.867 1.00 0.00 N ATOM 0 H ASN A 19 -3.891 10.046 1.674 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.685 9.211 1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.975 11.489 0.211 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.109 10.795 -0.931 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.362 12.944 2.378 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.704 12.365 2.182 1.00 0.00 H new ATOM 293 N LEU A 20 -4.133 7.873 0.110 1.00 0.00 N ATOM 294 CA LEU A 20 -3.513 6.917 -0.792 1.00 0.00 C ATOM 295 C LEU A 20 -3.488 5.539 -0.128 1.00 0.00 C ATOM 296 O LEU A 20 -3.060 5.406 1.018 1.00 0.00 O ATOM 297 CB LEU A 20 -2.135 7.412 -1.234 1.00 0.00 C ATOM 298 CG LEU A 20 -2.116 8.711 -2.042 1.00 0.00 C ATOM 299 CD1 LEU A 20 -1.147 9.724 -1.429 1.00 0.00 C ATOM 300 CD2 LEU A 20 -1.804 8.437 -3.514 1.00 0.00 C ATOM 0 H LEU A 20 -3.695 7.938 1.029 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.099 6.821 -1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.519 7.551 -0.346 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.664 6.630 -1.830 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.112 9.153 -2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.153 10.638 -2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.456 9.952 -0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.141 9.305 -1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.797 9.377 -4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.827 7.960 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.566 7.778 -3.931 1.00 0.00 H new ATOM 310 N CYS A 21 -3.951 4.548 -0.875 1.00 0.00 N ATOM 311 CA CYS A 21 -3.987 3.185 -0.373 1.00 0.00 C ATOM 312 C CYS A 21 -2.617 2.548 -0.615 1.00 0.00 C ATOM 313 O CYS A 21 -2.014 2.745 -1.669 1.00 0.00 O ATOM 314 CB CYS A 21 -5.114 2.374 -1.017 1.00 0.00 C ATOM 315 SG CYS A 21 -6.673 3.297 -1.272 1.00 0.00 S ATOM 0 H CYS A 21 -4.305 4.662 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.200 3.194 0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.768 1.999 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.320 1.505 -0.392 1.00 0.00 H new ATOM 320 N TYR A 22 -2.165 1.798 0.380 1.00 0.00 N ATOM 321 CA TYR A 22 -0.877 1.131 0.289 1.00 0.00 C ATOM 322 C TYR A 22 -0.985 -0.331 0.727 1.00 0.00 C ATOM 323 O TYR A 22 -1.965 -0.723 1.357 1.00 0.00 O ATOM 324 CB TYR A 22 0.051 1.873 1.252 1.00 0.00 C ATOM 325 CG TYR A 22 -0.044 1.392 2.702 1.00 0.00 C ATOM 326 CD1 TYR A 22 0.566 0.212 3.078 1.00 0.00 C ATOM 327 CD2 TYR A 22 -0.739 2.137 3.632 1.00 0.00 C ATOM 328 CE1 TYR A 22 0.477 -0.241 4.443 1.00 0.00 C ATOM 329 CE2 TYR A 22 -0.828 1.684 4.996 1.00 0.00 C ATOM 330 CZ TYR A 22 -0.216 0.518 5.334 1.00 0.00 C ATOM 331 OH TYR A 22 -0.300 0.090 6.622 1.00 0.00 O ATOM 0 H TYR A 22 -2.668 1.638 1.253 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.510 1.143 -0.737 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.079 1.760 0.909 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.182 2.937 1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.110 -0.371 2.349 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.216 3.060 3.337 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.950 -1.162 4.751 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.369 2.258 5.734 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.824 0.731 7.146 1.00 0.00 H new ATOM 341 N LYS A 23 0.037 -1.097 0.376 1.00 0.00 N ATOM 342 CA LYS A 23 0.070 -2.507 0.725 1.00 0.00 C ATOM 343 C LYS A 23 1.523 -2.949 0.911 1.00 0.00 C ATOM 344 O LYS A 23 2.362 -2.718 0.041 1.00 0.00 O ATOM 345 CB LYS A 23 -0.695 -3.334 -0.311 1.00 0.00 C ATOM 346 CG LYS A 23 0.065 -3.392 -1.637 1.00 0.00 C ATOM 347 CD LYS A 23 -0.802 -4.001 -2.740 1.00 0.00 C ATOM 348 CE LYS A 23 -0.008 -5.016 -3.565 1.00 0.00 C ATOM 349 NZ LYS A 23 -0.894 -5.713 -4.524 1.00 0.00 N ATOM 0 H LYS A 23 0.849 -0.768 -0.147 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.439 -2.675 1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.850 -4.344 0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.681 -2.899 -0.472 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.376 -2.388 -1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.972 -3.983 -1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.671 -4.487 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.176 -3.211 -3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.793 -4.509 -4.103 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.463 -5.742 -2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.338 -6.398 -5.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.643 -6.213 -4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.324 -5.018 -5.167 1.00 0.00 H new ATOM 362 N MET A 24 1.776 -3.576 2.050 1.00 0.00 N ATOM 363 CA MET A 24 3.114 -4.051 2.362 1.00 0.00 C ATOM 364 C MET A 24 3.227 -5.559 2.131 1.00 0.00 C ATOM 365 O MET A 24 2.385 -6.327 2.594 1.00 0.00 O ATOM 366 CB MET A 24 3.442 -3.732 3.822 1.00 0.00 C ATOM 367 CG MET A 24 3.758 -2.246 4.000 1.00 0.00 C ATOM 368 SD MET A 24 4.875 -2.020 5.374 1.00 0.00 S ATOM 369 CE MET A 24 3.856 -1.013 6.440 1.00 0.00 C ATOM 0 H MET A 24 1.077 -3.766 2.768 1.00 0.00 H new ATOM 0 HA MET A 24 3.821 -3.547 1.703 1.00 0.00 H new ATOM 0 HB2 MET A 24 2.599 -4.007 4.456 1.00 0.00 H new ATOM 0 HB3 MET A 24 4.294 -4.330 4.146 1.00 0.00 H new ATOM 0 HG2 MET A 24 4.205 -1.849 3.088 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.838 -1.688 4.173 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.405 -0.778 7.352 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.594 -0.088 5.926 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.946 -1.557 6.694 1.00 0.00 H new ATOM 378 N PHE A 25 4.275 -5.939 1.414 1.00 0.00 N ATOM 379 CA PHE A 25 4.509 -7.341 1.116 1.00 0.00 C ATOM 380 C PHE A 25 6.007 -7.639 1.019 1.00 0.00 C ATOM 381 O PHE A 25 6.788 -6.783 0.606 1.00 0.00 O ATOM 382 CB PHE A 25 3.857 -7.626 -0.239 1.00 0.00 C ATOM 383 CG PHE A 25 4.408 -6.776 -1.386 1.00 0.00 C ATOM 384 CD1 PHE A 25 5.596 -7.102 -1.963 1.00 0.00 C ATOM 385 CD2 PHE A 25 3.711 -5.696 -1.828 1.00 0.00 C ATOM 386 CE1 PHE A 25 6.108 -6.313 -3.027 1.00 0.00 C ATOM 387 CE2 PHE A 25 4.223 -4.907 -2.892 1.00 0.00 C ATOM 388 CZ PHE A 25 5.411 -5.233 -3.469 1.00 0.00 C ATOM 0 H PHE A 25 4.971 -5.300 1.031 1.00 0.00 H new ATOM 0 HA PHE A 25 4.092 -7.963 1.908 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.995 -8.679 -0.482 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.784 -7.455 -0.157 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.150 -7.960 -1.612 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.768 -5.438 -1.370 1.00 0.00 H new ATOM 0 HE1 PHE A 25 7.051 -6.571 -3.485 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.669 -4.049 -3.243 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.800 -4.634 -4.279 1.00 0.00 H new ATOM 398 N MET A 26 6.362 -8.855 1.408 1.00 0.00 N ATOM 399 CA MET A 26 7.752 -9.275 1.371 1.00 0.00 C ATOM 400 C MET A 26 8.143 -9.755 -0.028 1.00 0.00 C ATOM 401 O MET A 26 7.334 -10.363 -0.728 1.00 0.00 O ATOM 402 CB MET A 26 7.971 -10.406 2.379 1.00 0.00 C ATOM 403 CG MET A 26 7.784 -9.907 3.813 1.00 0.00 C ATOM 404 SD MET A 26 9.311 -10.074 4.721 1.00 0.00 S ATOM 405 CE MET A 26 8.794 -11.221 5.988 1.00 0.00 C ATOM 0 H MET A 26 5.711 -9.562 1.750 1.00 0.00 H new ATOM 0 HA MET A 26 8.377 -8.420 1.629 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.271 -11.217 2.178 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.975 -10.814 2.260 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.468 -8.864 3.806 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.995 -10.476 4.305 1.00 0.00 H new ATOM 0 HE1 MET A 26 9.634 -11.436 6.649 1.00 0.00 H new ATOM 0 HE2 MET A 26 7.981 -10.782 6.566 1.00 0.00 H new ATOM 0 HE3 MET A 26 8.451 -12.146 5.524 1.00 0.00 H new ATOM 414 N VAL A 27 9.383 -9.465 -0.394 1.00 0.00 N ATOM 415 CA VAL A 27 9.890 -9.859 -1.697 1.00 0.00 C ATOM 416 C VAL A 27 9.829 -11.383 -1.824 1.00 0.00 C ATOM 417 O VAL A 27 9.962 -11.924 -2.920 1.00 0.00 O ATOM 418 CB VAL A 27 11.299 -9.299 -1.902 1.00 0.00 C ATOM 419 CG1 VAL A 27 12.315 -10.037 -1.028 1.00 0.00 C ATOM 420 CG2 VAL A 27 11.702 -9.353 -3.377 1.00 0.00 C ATOM 0 H VAL A 27 10.051 -8.962 0.189 1.00 0.00 H new ATOM 0 HA VAL A 27 9.270 -9.441 -2.490 1.00 0.00 H new ATOM 0 HB VAL A 27 11.291 -8.253 -1.596 1.00 0.00 H new ATOM 0 HG11 VAL A 27 13.308 -9.619 -1.193 1.00 0.00 H new ATOM 0 HG12 VAL A 27 12.043 -9.923 0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.319 -11.095 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.708 -8.949 -3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.684 -10.387 -3.722 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.002 -8.762 -3.967 1.00 0.00 H new ATOM 428 N ALA A 28 9.626 -12.032 -0.686 1.00 0.00 N ATOM 429 CA ALA A 28 9.546 -13.482 -0.656 1.00 0.00 C ATOM 430 C ALA A 28 8.824 -13.975 -1.913 1.00 0.00 C ATOM 431 O ALA A 28 9.204 -14.991 -2.492 1.00 0.00 O ATOM 432 CB ALA A 28 8.847 -13.928 0.630 1.00 0.00 C ATOM 0 H ALA A 28 9.515 -11.580 0.221 1.00 0.00 H new ATOM 0 HA ALA A 28 10.543 -13.922 -0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.787 -15.016 0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.414 -13.578 1.493 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.842 -13.508 0.662 1.00 0.00 H new ATOM 437 N ALA A 29 7.797 -13.231 -2.296 1.00 0.00 N ATOM 438 CA ALA A 29 7.019 -13.580 -3.473 1.00 0.00 C ATOM 439 C ALA A 29 6.496 -12.301 -4.130 1.00 0.00 C ATOM 440 O ALA A 29 6.248 -11.306 -3.450 1.00 0.00 O ATOM 441 CB ALA A 29 5.892 -14.534 -3.076 1.00 0.00 C ATOM 0 H ALA A 29 7.486 -12.388 -1.813 1.00 0.00 H new ATOM 0 HA ALA A 29 7.640 -14.097 -4.205 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.309 -14.796 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.317 -15.438 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.245 -14.049 -2.345 1.00 0.00 H new ATOM 446 N PRO A 30 6.340 -12.370 -5.479 1.00 0.00 N ATOM 447 CA PRO A 30 5.851 -11.230 -6.236 1.00 0.00 C ATOM 448 C PRO A 30 4.345 -11.045 -6.036 1.00 0.00 C ATOM 449 O PRO A 30 3.791 -10.005 -6.390 1.00 0.00 O ATOM 450 CB PRO A 30 6.227 -11.525 -7.679 1.00 0.00 C ATOM 451 CG PRO A 30 6.494 -13.020 -7.743 1.00 0.00 C ATOM 452 CD PRO A 30 6.624 -13.532 -6.317 1.00 0.00 C ATOM 0 HA PRO A 30 6.291 -10.288 -5.909 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.422 -11.243 -8.358 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.109 -10.958 -7.977 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.682 -13.531 -8.259 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.406 -13.221 -8.305 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.922 -14.342 -6.122 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.623 -13.923 -6.126 1.00 0.00 H new ATOM 460 N HIS A 31 3.725 -12.070 -5.470 1.00 0.00 N ATOM 461 CA HIS A 31 2.294 -12.033 -5.219 1.00 0.00 C ATOM 462 C HIS A 31 1.990 -12.715 -3.883 1.00 0.00 C ATOM 463 O HIS A 31 1.394 -13.790 -3.852 1.00 0.00 O ATOM 464 CB HIS A 31 1.522 -12.648 -6.388 1.00 0.00 C ATOM 465 CG HIS A 31 0.214 -11.957 -6.690 1.00 0.00 C ATOM 466 ND1 HIS A 31 -0.945 -12.197 -5.972 1.00 0.00 N ATOM 467 CD2 HIS A 31 -0.106 -11.031 -7.639 1.00 0.00 C ATOM 468 CE1 HIS A 31 -1.912 -11.445 -6.476 1.00 0.00 C ATOM 469 NE2 HIS A 31 -1.391 -10.723 -7.509 1.00 0.00 N ATOM 0 H HIS A 31 4.187 -12.931 -5.178 1.00 0.00 H new ATOM 0 HA HIS A 31 1.960 -10.998 -5.143 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.150 -12.621 -7.279 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.325 -13.697 -6.168 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.571 -10.618 -8.372 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.934 -11.410 -6.129 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.904 -10.057 -8.086 1.00 0.00 H new ATOM 477 N VAL A 32 2.413 -12.060 -2.812 1.00 0.00 N ATOM 478 CA VAL A 32 2.193 -12.589 -1.476 1.00 0.00 C ATOM 479 C VAL A 32 2.283 -11.449 -0.460 1.00 0.00 C ATOM 480 O VAL A 32 3.339 -11.218 0.127 1.00 0.00 O ATOM 481 CB VAL A 32 3.181 -13.722 -1.193 1.00 0.00 C ATOM 482 CG1 VAL A 32 3.429 -13.871 0.309 1.00 0.00 C ATOM 483 CG2 VAL A 32 2.694 -15.039 -1.802 1.00 0.00 C ATOM 0 H VAL A 32 2.907 -11.168 -2.842 1.00 0.00 H new ATOM 0 HA VAL A 32 1.195 -13.019 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 32 4.129 -13.465 -1.665 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.135 -14.683 0.482 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.841 -12.942 0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.488 -14.094 0.813 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.414 -15.828 -1.586 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.727 -15.303 -1.373 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.593 -14.925 -2.881 1.00 0.00 H new ATOM 491 N PRO A 33 1.132 -10.749 -0.277 1.00 0.00 N ATOM 492 CA PRO A 33 1.071 -9.639 0.658 1.00 0.00 C ATOM 493 C PRO A 33 1.035 -10.141 2.103 1.00 0.00 C ATOM 494 O PRO A 33 0.552 -11.241 2.370 1.00 0.00 O ATOM 495 CB PRO A 33 -0.177 -8.863 0.268 1.00 0.00 C ATOM 496 CG PRO A 33 -1.018 -9.818 -0.565 1.00 0.00 C ATOM 497 CD PRO A 33 -0.138 -10.994 -0.955 1.00 0.00 C ATOM 0 HA PRO A 33 1.953 -9.000 0.609 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.723 -8.531 1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.080 -7.970 -0.302 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.883 -10.160 0.003 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.399 -9.315 -1.454 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.579 -11.940 -0.640 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.006 -11.048 -2.036 1.00 0.00 H new ATOM 505 N VAL A 34 1.552 -9.311 2.997 1.00 0.00 N ATOM 506 CA VAL A 34 1.585 -9.657 4.408 1.00 0.00 C ATOM 507 C VAL A 34 0.477 -8.897 5.141 1.00 0.00 C ATOM 508 O VAL A 34 -0.136 -9.426 6.067 1.00 0.00 O ATOM 509 CB VAL A 34 2.977 -9.385 4.981 1.00 0.00 C ATOM 510 CG1 VAL A 34 3.330 -7.900 4.881 1.00 0.00 C ATOM 511 CG2 VAL A 34 3.081 -9.878 6.426 1.00 0.00 C ATOM 0 H VAL A 34 1.951 -8.400 2.772 1.00 0.00 H new ATOM 0 HA VAL A 34 1.394 -10.721 4.545 1.00 0.00 H new ATOM 0 HB VAL A 34 3.700 -9.942 4.385 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.324 -7.734 5.295 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.316 -7.592 3.835 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.601 -7.314 5.441 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.080 -9.673 6.809 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.343 -9.362 7.040 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.893 -10.951 6.459 1.00 0.00 H new ATOM 519 N LYS A 35 0.255 -7.668 4.700 1.00 0.00 N ATOM 520 CA LYS A 35 -0.767 -6.830 5.302 1.00 0.00 C ATOM 521 C LYS A 35 -1.033 -5.626 4.396 1.00 0.00 C ATOM 522 O LYS A 35 -0.349 -5.438 3.391 1.00 0.00 O ATOM 523 CB LYS A 35 -0.375 -6.450 6.731 1.00 0.00 C ATOM 524 CG LYS A 35 0.773 -5.438 6.734 1.00 0.00 C ATOM 525 CD LYS A 35 0.566 -4.377 7.817 1.00 0.00 C ATOM 526 CE LYS A 35 1.600 -4.526 8.935 1.00 0.00 C ATOM 527 NZ LYS A 35 0.940 -4.483 10.259 1.00 0.00 N ATOM 0 H LYS A 35 0.766 -7.232 3.932 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.706 -7.377 5.389 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.237 -6.029 7.249 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.078 -7.343 7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.718 -5.955 6.902 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.842 -4.958 5.758 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.642 -3.383 7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.438 -4.466 8.231 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.136 -5.468 8.820 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.339 -3.728 8.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.655 -4.585 11.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.448 -3.574 10.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.252 -5.260 10.329 1.00 0.00 H new ATOM 540 N ARG A 36 -2.027 -4.813 4.758 1.00 0.00 N ATOM 541 CA ARG A 36 -2.378 -3.640 3.983 1.00 0.00 C ATOM 542 C ARG A 36 -2.875 -2.540 4.910 1.00 0.00 C ATOM 543 O ARG A 36 -3.096 -2.777 6.096 1.00 0.00 O ATOM 544 CB ARG A 36 -3.448 -4.009 2.960 1.00 0.00 C ATOM 545 CG ARG A 36 -2.843 -4.923 1.899 1.00 0.00 C ATOM 546 CD ARG A 36 -3.385 -4.537 0.525 1.00 0.00 C ATOM 547 NE ARG A 36 -4.714 -5.108 0.305 1.00 0.00 N ATOM 548 CZ ARG A 36 -4.902 -6.340 -0.187 1.00 0.00 C ATOM 549 NH1 ARG A 36 -3.847 -7.105 -0.500 1.00 0.00 N ATOM 550 NH2 ARG A 36 -6.145 -6.807 -0.368 1.00 0.00 N ATOM 0 H ARG A 36 -2.601 -4.954 5.589 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.499 -3.272 3.453 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.281 -4.509 3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.847 -3.108 2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.756 -4.840 1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.086 -5.963 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.434 -3.451 0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.703 -4.886 -0.250 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.532 -4.544 0.536 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.901 -6.749 -0.364 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.990 -8.043 -0.875 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.948 -6.225 -0.131 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.288 -7.745 -0.743 1.00 0.00 H new ATOM 564 N GLY A 37 -3.039 -1.355 4.337 1.00 0.00 N ATOM 565 CA GLY A 37 -3.510 -0.214 5.103 1.00 0.00 C ATOM 566 C GLY A 37 -3.569 1.043 4.232 1.00 0.00 C ATOM 567 O GLY A 37 -3.508 0.957 3.007 1.00 0.00 O ATOM 0 H GLY A 37 -2.854 -1.162 3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.499 -0.427 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.848 -0.042 5.952 1.00 0.00 H new ATOM 571 N CYS A 38 -3.688 2.182 4.900 1.00 0.00 N ATOM 572 CA CYS A 38 -3.756 3.454 4.202 1.00 0.00 C ATOM 573 C CYS A 38 -2.630 4.349 4.723 1.00 0.00 C ATOM 574 O CYS A 38 -2.302 4.314 5.909 1.00 0.00 O ATOM 575 CB CYS A 38 -5.128 4.113 4.360 1.00 0.00 C ATOM 576 SG CYS A 38 -6.444 3.410 3.300 1.00 0.00 S ATOM 0 H CYS A 38 -3.739 2.250 5.916 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.624 3.292 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.437 4.030 5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.032 5.176 4.139 1.00 0.00 H new ATOM 581 N ILE A 39 -2.068 5.130 3.812 1.00 0.00 N ATOM 582 CA ILE A 39 -0.985 6.032 4.166 1.00 0.00 C ATOM 583 C ILE A 39 -1.139 7.338 3.382 1.00 0.00 C ATOM 584 O ILE A 39 -2.110 7.515 2.649 1.00 0.00 O ATOM 585 CB ILE A 39 0.369 5.350 3.963 1.00 0.00 C ATOM 586 CG1 ILE A 39 1.385 5.828 5.003 1.00 0.00 C ATOM 587 CG2 ILE A 39 0.875 5.548 2.533 1.00 0.00 C ATOM 588 CD1 ILE A 39 2.364 4.711 5.367 1.00 0.00 C ATOM 0 H ILE A 39 -2.342 5.157 2.830 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.032 6.287 5.225 1.00 0.00 H new ATOM 0 HB ILE A 39 0.237 4.278 4.111 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.934 6.685 4.613 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.863 6.165 5.899 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.839 5.053 2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.160 5.119 1.831 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.987 6.613 2.331 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.075 5.077 6.108 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.814 3.865 5.779 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.902 4.393 4.474 1.00 0.00 H new ATOM 598 N ASP A 40 -0.176 8.247 3.541 1.00 0.00 N ATOM 599 CA ASP A 40 -0.207 9.523 2.854 1.00 0.00 C ATOM 600 C ASP A 40 0.873 9.558 1.783 1.00 0.00 C ATOM 601 O ASP A 40 0.611 9.949 0.648 1.00 0.00 O ATOM 602 CB ASP A 40 -0.005 10.649 3.865 1.00 0.00 C ATOM 603 CG ASP A 40 1.239 10.405 4.708 1.00 0.00 C ATOM 604 OD1 ASP A 40 1.164 9.519 5.586 1.00 0.00 O ATOM 605 OD2 ASP A 40 2.241 11.109 4.459 1.00 0.00 O ATOM 0 H ASP A 40 0.636 8.115 4.144 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.174 9.657 2.370 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.086 11.601 3.342 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.879 10.723 4.512 1.00 0.00 H new ATOM 611 N VAL A 41 2.069 9.146 2.179 1.00 0.00 N ATOM 612 CA VAL A 41 3.195 9.126 1.261 1.00 0.00 C ATOM 613 C VAL A 41 3.835 7.736 1.275 1.00 0.00 C ATOM 614 O VAL A 41 4.004 7.138 2.336 1.00 0.00 O ATOM 615 CB VAL A 41 4.180 10.242 1.616 1.00 0.00 C ATOM 616 CG1 VAL A 41 5.441 10.154 0.755 1.00 0.00 C ATOM 617 CG2 VAL A 41 3.521 11.616 1.486 1.00 0.00 C ATOM 0 H VAL A 41 2.282 8.824 3.123 1.00 0.00 H new ATOM 0 HA VAL A 41 2.860 9.319 0.242 1.00 0.00 H new ATOM 0 HB VAL A 41 4.476 10.110 2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.124 10.958 1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.928 9.193 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.171 10.248 -0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.242 12.391 1.744 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.183 11.762 0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.667 11.676 2.161 1.00 0.00 H new ATOM 625 N CYS A 42 4.174 7.264 0.085 1.00 0.00 N ATOM 626 CA CYS A 42 4.792 5.956 -0.053 1.00 0.00 C ATOM 627 C CYS A 42 6.190 6.017 0.567 1.00 0.00 C ATOM 628 O CYS A 42 6.988 6.886 0.221 1.00 0.00 O ATOM 629 CB CYS A 42 4.835 5.501 -1.514 1.00 0.00 C ATOM 630 SG CYS A 42 4.383 3.749 -1.786 1.00 0.00 S ATOM 0 H CYS A 42 4.033 7.764 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 42 4.194 5.212 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.161 6.130 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.840 5.667 -1.902 1.00 0.00 H new ATOM 635 N PRO A 43 6.449 5.058 1.496 1.00 0.00 N ATOM 636 CA PRO A 43 7.736 4.995 2.167 1.00 0.00 C ATOM 637 C PRO A 43 8.813 4.433 1.236 1.00 0.00 C ATOM 638 O PRO A 43 8.499 3.838 0.207 1.00 0.00 O ATOM 639 CB PRO A 43 7.499 4.128 3.392 1.00 0.00 C ATOM 640 CG PRO A 43 6.216 3.359 3.117 1.00 0.00 C ATOM 641 CD PRO A 43 5.527 4.013 1.930 1.00 0.00 C ATOM 0 HA PRO A 43 8.108 5.978 2.457 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.335 3.448 3.556 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.404 4.738 4.290 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.436 2.313 2.902 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.566 3.375 3.992 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.342 3.292 1.133 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.561 4.430 2.214 1.00 0.00 H new ATOM 649 N LYS A 44 10.060 4.643 1.631 1.00 0.00 N ATOM 650 CA LYS A 44 11.184 4.165 0.846 1.00 0.00 C ATOM 651 C LYS A 44 11.067 2.650 0.664 1.00 0.00 C ATOM 652 O LYS A 44 10.720 1.934 1.602 1.00 0.00 O ATOM 653 CB LYS A 44 12.506 4.608 1.477 1.00 0.00 C ATOM 654 CG LYS A 44 13.699 4.017 0.723 1.00 0.00 C ATOM 655 CD LYS A 44 14.452 5.103 -0.048 1.00 0.00 C ATOM 656 CE LYS A 44 15.319 5.942 0.892 1.00 0.00 C ATOM 657 NZ LYS A 44 14.586 7.149 1.335 1.00 0.00 N ATOM 0 H LYS A 44 10.316 5.138 2.485 1.00 0.00 H new ATOM 0 HA LYS A 44 11.168 4.608 -0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.570 5.696 1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.539 4.293 2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.374 3.531 1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.353 3.249 0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.078 4.643 -0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.740 5.747 -0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.608 5.347 1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 44 16.239 6.234 0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.249 7.946 1.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.849 7.383 0.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.144 6.967 2.259 1.00 0.00 H new ATOM 670 N SER A 45 11.362 2.207 -0.550 1.00 0.00 N ATOM 671 CA SER A 45 11.294 0.791 -0.866 1.00 0.00 C ATOM 672 C SER A 45 12.696 0.179 -0.831 1.00 0.00 C ATOM 673 O SER A 45 13.634 0.735 -1.398 1.00 0.00 O ATOM 674 CB SER A 45 10.650 0.563 -2.235 1.00 0.00 C ATOM 675 OG SER A 45 9.252 0.305 -2.131 1.00 0.00 O ATOM 0 H SER A 45 11.648 2.804 -1.326 1.00 0.00 H new ATOM 0 HA SER A 45 10.672 0.303 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.811 1.440 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.138 -0.277 -2.730 1.00 0.00 H new ATOM 0 HG SER A 45 8.877 0.167 -3.026 1.00 0.00 H new ATOM 681 N SER A 46 12.793 -0.959 -0.159 1.00 0.00 N ATOM 682 CA SER A 46 14.064 -1.653 -0.042 1.00 0.00 C ATOM 683 C SER A 46 14.022 -2.959 -0.837 1.00 0.00 C ATOM 684 O SER A 46 12.971 -3.348 -1.343 1.00 0.00 O ATOM 685 CB SER A 46 14.407 -1.933 1.422 1.00 0.00 C ATOM 686 OG SER A 46 13.629 -3.000 1.957 1.00 0.00 O ATOM 0 H SER A 46 12.012 -1.418 0.310 1.00 0.00 H new ATOM 0 HA SER A 46 14.843 -1.010 -0.452 1.00 0.00 H new ATOM 0 HB2 SER A 46 15.466 -2.179 1.506 1.00 0.00 H new ATOM 0 HB3 SER A 46 14.241 -1.032 2.012 1.00 0.00 H new ATOM 0 HG SER A 46 12.779 -3.059 1.473 1.00 0.00 H new ATOM 692 N LEU A 47 15.179 -3.601 -0.922 1.00 0.00 N ATOM 693 CA LEU A 47 15.287 -4.856 -1.646 1.00 0.00 C ATOM 694 C LEU A 47 14.570 -5.956 -0.861 1.00 0.00 C ATOM 695 O LEU A 47 13.850 -6.768 -1.440 1.00 0.00 O ATOM 696 CB LEU A 47 16.752 -5.173 -1.952 1.00 0.00 C ATOM 697 CG LEU A 47 17.525 -4.099 -2.721 1.00 0.00 C ATOM 698 CD1 LEU A 47 18.986 -4.047 -2.271 1.00 0.00 C ATOM 699 CD2 LEU A 47 17.397 -4.308 -4.231 1.00 0.00 C ATOM 0 H LEU A 47 16.049 -3.275 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 47 14.792 -4.781 -2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.267 -5.359 -1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 47 16.791 -6.100 -2.524 1.00 0.00 H new ATOM 0 HG LEU A 47 17.083 -3.129 -2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 47 19.513 -3.276 -2.833 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.031 -3.815 -1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 47 19.457 -5.013 -2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.955 -3.532 -4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 47 17.798 -5.286 -4.498 1.00 0.00 H new ATOM 0 HD23 LEU A 47 16.347 -4.256 -4.518 1.00 0.00 H new ATOM 709 N LEU A 48 14.793 -5.948 0.445 1.00 0.00 N ATOM 710 CA LEU A 48 14.178 -6.936 1.315 1.00 0.00 C ATOM 711 C LEU A 48 12.656 -6.852 1.178 1.00 0.00 C ATOM 712 O LEU A 48 12.019 -7.794 0.709 1.00 0.00 O ATOM 713 CB LEU A 48 14.676 -6.769 2.752 1.00 0.00 C ATOM 714 CG LEU A 48 14.829 -8.057 3.563 1.00 0.00 C ATOM 715 CD1 LEU A 48 13.476 -8.744 3.760 1.00 0.00 C ATOM 716 CD2 LEU A 48 15.858 -8.990 2.922 1.00 0.00 C ATOM 0 H LEU A 48 15.391 -5.273 0.922 1.00 0.00 H new ATOM 0 HA LEU A 48 14.471 -7.942 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 48 15.641 -6.264 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 48 13.987 -6.110 3.280 1.00 0.00 H new ATOM 0 HG LEU A 48 15.205 -7.795 4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 48 13.613 -9.657 4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.802 -8.074 4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 48 13.049 -8.992 2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.947 -9.898 3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 48 15.536 -9.249 1.913 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.825 -8.489 2.877 1.00 0.00 H new ATOM 726 N VAL A 49 12.118 -5.716 1.596 1.00 0.00 N ATOM 727 CA VAL A 49 10.683 -5.497 1.526 1.00 0.00 C ATOM 728 C VAL A 49 10.393 -4.352 0.554 1.00 0.00 C ATOM 729 O VAL A 49 11.245 -3.493 0.329 1.00 0.00 O ATOM 730 CB VAL A 49 10.123 -5.248 2.928 1.00 0.00 C ATOM 731 CG1 VAL A 49 10.433 -6.422 3.859 1.00 0.00 C ATOM 732 CG2 VAL A 49 10.654 -3.935 3.505 1.00 0.00 C ATOM 0 H VAL A 49 12.650 -4.937 1.984 1.00 0.00 H new ATOM 0 HA VAL A 49 10.179 -6.384 1.142 1.00 0.00 H new ATOM 0 HB VAL A 49 9.039 -5.163 2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.024 -6.219 4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.984 -7.331 3.460 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.513 -6.553 3.932 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.241 -3.782 4.502 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.741 -3.978 3.566 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.359 -3.108 2.859 1.00 0.00 H new ATOM 740 N LYS A 50 9.189 -4.376 0.003 1.00 0.00 N ATOM 741 CA LYS A 50 8.776 -3.350 -0.939 1.00 0.00 C ATOM 742 C LYS A 50 7.325 -2.956 -0.654 1.00 0.00 C ATOM 743 O LYS A 50 6.570 -3.733 -0.072 1.00 0.00 O ATOM 744 CB LYS A 50 9.015 -3.815 -2.377 1.00 0.00 C ATOM 745 CG LYS A 50 10.115 -2.987 -3.045 1.00 0.00 C ATOM 746 CD LYS A 50 10.243 -3.341 -4.528 1.00 0.00 C ATOM 747 CE LYS A 50 10.750 -2.145 -5.336 1.00 0.00 C ATOM 748 NZ LYS A 50 9.616 -1.320 -5.808 1.00 0.00 N ATOM 0 H LYS A 50 8.486 -5.090 0.191 1.00 0.00 H new ATOM 0 HA LYS A 50 9.381 -2.452 -0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.295 -4.868 -2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.091 -3.729 -2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.891 -1.925 -2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.065 -3.165 -2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.927 -4.181 -4.647 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.275 -3.661 -4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.417 -1.540 -4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.332 -2.495 -6.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.978 -0.513 -6.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.995 -1.896 -6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.077 -0.971 -4.990 1.00 0.00 H new ATOM 761 N TYR A 51 6.980 -1.749 -1.077 1.00 0.00 N ATOM 762 CA TYR A 51 5.633 -1.242 -0.875 1.00 0.00 C ATOM 763 C TYR A 51 5.082 -0.621 -2.160 1.00 0.00 C ATOM 764 O TYR A 51 5.838 -0.084 -2.968 1.00 0.00 O ATOM 765 CB TYR A 51 5.748 -0.153 0.194 1.00 0.00 C ATOM 766 CG TYR A 51 6.619 -0.545 1.390 1.00 0.00 C ATOM 767 CD1 TYR A 51 6.485 -1.795 1.960 1.00 0.00 C ATOM 768 CD2 TYR A 51 7.537 0.351 1.898 1.00 0.00 C ATOM 769 CE1 TYR A 51 7.304 -2.164 3.086 1.00 0.00 C ATOM 770 CE2 TYR A 51 8.356 -0.018 3.024 1.00 0.00 C ATOM 771 CZ TYR A 51 8.199 -1.257 3.562 1.00 0.00 C ATOM 772 OH TYR A 51 8.973 -1.606 4.625 1.00 0.00 O ATOM 0 H TYR A 51 7.610 -1.107 -1.559 1.00 0.00 H new ATOM 0 HA TYR A 51 4.960 -2.048 -0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.159 0.748 -0.262 1.00 0.00 H new ATOM 0 HB3 TYR A 51 4.749 0.098 0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.766 -2.496 1.562 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.641 1.329 1.451 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.210 -3.139 3.542 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.078 0.674 3.432 1.00 0.00 H new ATOM 0 HH TYR A 51 9.566 -0.861 4.856 1.00 0.00 H new ATOM 782 N VAL A 52 3.769 -0.716 -2.309 1.00 0.00 N ATOM 783 CA VAL A 52 3.107 -0.170 -3.482 1.00 0.00 C ATOM 784 C VAL A 52 1.953 0.730 -3.039 1.00 0.00 C ATOM 785 O VAL A 52 1.149 0.344 -2.192 1.00 0.00 O ATOM 786 CB VAL A 52 2.660 -1.305 -4.406 1.00 0.00 C ATOM 787 CG1 VAL A 52 1.627 -0.811 -5.421 1.00 0.00 C ATOM 788 CG2 VAL A 52 3.859 -1.943 -5.111 1.00 0.00 C ATOM 0 H VAL A 52 3.145 -1.163 -1.637 1.00 0.00 H new ATOM 0 HA VAL A 52 3.797 0.447 -4.057 1.00 0.00 H new ATOM 0 HB VAL A 52 2.187 -2.070 -3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.326 -1.637 -6.065 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.754 -0.426 -4.894 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.064 -0.018 -6.028 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.513 -2.747 -5.761 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.374 -1.190 -5.707 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.545 -2.348 -4.367 1.00 0.00 H new ATOM 796 N CYS A 53 1.906 1.914 -3.632 1.00 0.00 N ATOM 797 CA CYS A 53 0.863 2.873 -3.309 1.00 0.00 C ATOM 798 C CYS A 53 0.104 3.208 -4.594 1.00 0.00 C ATOM 799 O CYS A 53 0.568 2.901 -5.692 1.00 0.00 O ATOM 800 CB CYS A 53 1.433 4.125 -2.640 1.00 0.00 C ATOM 801 SG CYS A 53 2.395 3.810 -1.115 1.00 0.00 S ATOM 0 H CYS A 53 2.574 2.231 -4.335 1.00 0.00 H new ATOM 0 HA CYS A 53 0.175 2.436 -2.585 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.072 4.643 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.610 4.799 -2.401 1.00 0.00 H new ATOM 806 N CYS A 54 -1.050 3.834 -4.416 1.00 0.00 N ATOM 807 CA CYS A 54 -1.878 4.215 -5.548 1.00 0.00 C ATOM 808 C CYS A 54 -3.076 5.008 -5.022 1.00 0.00 C ATOM 809 O CYS A 54 -3.454 4.870 -3.860 1.00 0.00 O ATOM 810 CB CYS A 54 -2.314 2.996 -6.364 1.00 0.00 C ATOM 811 SG CYS A 54 -2.347 1.421 -5.434 1.00 0.00 S ATOM 0 H CYS A 54 -1.431 4.087 -3.504 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.302 4.840 -6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.309 3.184 -6.768 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.640 2.886 -7.214 1.00 0.00 H new ATOM 816 N ASN A 55 -3.638 5.822 -5.903 1.00 0.00 N ATOM 817 CA ASN A 55 -4.785 6.638 -5.542 1.00 0.00 C ATOM 818 C ASN A 55 -5.975 6.256 -6.424 1.00 0.00 C ATOM 819 O ASN A 55 -6.466 7.074 -7.200 1.00 0.00 O ATOM 820 CB ASN A 55 -4.494 8.124 -5.759 1.00 0.00 C ATOM 821 CG ASN A 55 -4.146 8.407 -7.221 1.00 0.00 C ATOM 822 OD1 ASN A 55 -3.200 7.872 -7.776 1.00 0.00 O ATOM 823 ND2 ASN A 55 -4.960 9.276 -7.813 1.00 0.00 N ATOM 0 H ASN A 55 -3.321 5.934 -6.866 1.00 0.00 H new ATOM 0 HA ASN A 55 -5.005 6.463 -4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.363 8.715 -5.467 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.668 8.434 -5.118 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.811 9.531 -8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -5.734 9.687 -7.291 1.00 0.00 H new ATOM 830 N THR A 56 -6.405 5.011 -6.276 1.00 0.00 N ATOM 831 CA THR A 56 -7.529 4.510 -7.050 1.00 0.00 C ATOM 832 C THR A 56 -8.389 3.576 -6.197 1.00 0.00 C ATOM 833 O THR A 56 -7.884 2.917 -5.289 1.00 0.00 O ATOM 834 CB THR A 56 -6.975 3.845 -8.311 1.00 0.00 C ATOM 835 OG1 THR A 56 -6.078 2.854 -7.816 1.00 0.00 O ATOM 836 CG2 THR A 56 -6.081 4.783 -9.124 1.00 0.00 C ATOM 0 H THR A 56 -5.995 4.334 -5.632 1.00 0.00 H new ATOM 0 HA THR A 56 -8.191 5.320 -7.357 1.00 0.00 H new ATOM 0 HB THR A 56 -7.802 3.502 -8.933 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.675 2.373 -8.568 1.00 0.00 H new ATOM 0 HG21 THR A 56 -5.715 4.261 -10.008 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.655 5.657 -9.431 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.236 5.100 -8.513 1.00 0.00 H new ATOM 843 N ASP A 57 -9.689 3.522 -6.495 1.00 0.00 N ATOM 844 CA ASP A 57 -10.608 2.676 -5.760 1.00 0.00 C ATOM 845 C ASP A 57 -10.250 1.213 -5.982 1.00 0.00 C ATOM 846 O ASP A 57 -10.264 0.735 -7.114 1.00 0.00 O ATOM 847 CB ASP A 57 -12.035 2.960 -6.217 1.00 0.00 C ATOM 848 CG ASP A 57 -12.742 3.894 -5.245 1.00 0.00 C ATOM 849 OD1 ASP A 57 -12.160 4.136 -4.166 1.00 0.00 O ATOM 850 OD2 ASP A 57 -13.852 4.348 -5.599 1.00 0.00 O ATOM 0 H ASP A 57 -10.122 4.060 -7.245 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.534 2.890 -4.694 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -12.020 3.407 -7.211 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -12.589 2.024 -6.296 1.00 0.00 H new ATOM 856 N LYS A 58 -9.938 0.539 -4.884 1.00 0.00 N ATOM 857 CA LYS A 58 -9.576 -0.867 -4.948 1.00 0.00 C ATOM 858 C LYS A 58 -8.257 -1.015 -5.709 1.00 0.00 C ATOM 859 O LYS A 58 -8.170 -1.789 -6.661 1.00 0.00 O ATOM 860 CB LYS A 58 -10.723 -1.689 -5.539 1.00 0.00 C ATOM 861 CG LYS A 58 -11.640 -2.222 -4.436 1.00 0.00 C ATOM 862 CD LYS A 58 -13.105 -1.897 -4.736 1.00 0.00 C ATOM 863 CE LYS A 58 -13.629 -2.748 -5.894 1.00 0.00 C ATOM 864 NZ LYS A 58 -14.031 -4.088 -5.413 1.00 0.00 N ATOM 0 H LYS A 58 -9.928 0.940 -3.946 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.413 -1.265 -3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.299 -1.073 -6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -10.319 -2.521 -6.115 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -11.515 -3.301 -4.344 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.355 -1.785 -3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -13.710 -2.074 -3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.204 -0.840 -4.983 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -14.480 -2.252 -6.361 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.858 -2.846 -6.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -14.384 -4.652 -6.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -13.210 -4.565 -4.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -14.782 -3.990 -4.700 1.00 0.00 H new ATOM 877 N CYS A 59 -7.264 -0.262 -5.261 1.00 0.00 N ATOM 878 CA CYS A 59 -5.954 -0.300 -5.888 1.00 0.00 C ATOM 879 C CYS A 59 -5.106 -1.348 -5.165 1.00 0.00 C ATOM 880 O CYS A 59 -4.473 -2.188 -5.804 1.00 0.00 O ATOM 881 CB CYS A 59 -5.285 1.076 -5.885 1.00 0.00 C ATOM 882 SG CYS A 59 -4.138 1.369 -4.489 1.00 0.00 S ATOM 0 H CYS A 59 -7.340 0.378 -4.471 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.058 -0.578 -6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.737 1.200 -6.819 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.061 1.842 -5.866 1.00 0.00 H new ATOM 887 N ASN A 60 -5.120 -1.266 -3.843 1.00 0.00 N ATOM 888 CA ASN A 60 -4.360 -2.197 -3.027 1.00 0.00 C ATOM 889 C ASN A 60 -5.209 -3.440 -2.754 1.00 0.00 C ATOM 890 O ASN A 60 -5.345 -4.305 -3.618 1.00 0.00 O ATOM 891 CB ASN A 60 -3.990 -1.573 -1.680 1.00 0.00 C ATOM 892 CG ASN A 60 -5.191 -1.562 -0.732 1.00 0.00 C ATOM 893 OD1 ASN A 60 -6.330 -1.742 -1.129 1.00 0.00 O ATOM 894 ND2 ASN A 60 -4.873 -1.341 0.541 1.00 0.00 N ATOM 0 H ASN A 60 -5.646 -0.569 -3.316 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.450 -2.454 -3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -3.171 -2.133 -1.229 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -3.633 -0.554 -1.833 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.604 -1.315 1.252 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.898 -1.198 0.806 1.00 0.00 H new TER 901 ASN A 60 HETATM 902 O HOH A 61 5.474 -10.844 2.343 1.00 0.00 O HETATM 905 O HOH A 62 7.851 -16.056 -6.204 1.00 0.00 O