USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 379 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 3 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 HIS : no HE2:sc= -3! C(o=-3!,f=-4.3!) USER MOD Set 2.1: A 10 CYS SG : rot 157:sc= -10.6! USER MOD Set 2.2: A 13 CYS SG : rot -40:sc= -3.39! USER MOD Set 2.3: A 29 CYS SG : rot -149:sc= 0.184 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0 (180deg=-0.0207) USER MOD Single : A 2 HIS : no HE2:sc= -0.262 K(o=-0.26,f=-1.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=-0.054) USER MOD Single : A 17 GLN : amide:sc= -2.05! C(o=-2.1!,f=-2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.059 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= -1.64! USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 98:sc= -1.62 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.146 K(o=-0.15,f=-1.3!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.28 K(o=-0.28,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.891 -2.738 -15.556 1.00 0.00 N ATOM 2 CA MET A 1 6.023 -4.175 -15.715 1.00 0.00 C ATOM 3 C MET A 1 6.657 -4.808 -14.475 1.00 0.00 C ATOM 4 O MET A 1 6.157 -5.807 -13.959 1.00 0.00 O ATOM 5 CB MET A 1 6.888 -4.476 -16.941 1.00 0.00 C ATOM 6 CG MET A 1 6.575 -5.864 -17.505 1.00 0.00 C ATOM 7 SD MET A 1 8.090 -6.709 -17.925 1.00 0.00 S ATOM 8 CE MET A 1 7.739 -7.153 -19.617 1.00 0.00 C ATOM 0 H1 MET A 1 5.368 -2.346 -16.365 1.00 0.00 H new ATOM 0 H2 MET A 1 5.375 -2.532 -14.677 1.00 0.00 H new ATOM 0 H3 MET A 1 6.836 -2.305 -15.513 1.00 0.00 H new ATOM 0 HA MET A 1 5.028 -4.600 -15.848 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.715 -3.720 -17.707 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.942 -4.419 -16.670 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.016 -6.446 -16.772 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.943 -5.772 -18.388 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.589 -7.692 -20.035 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.854 -7.788 -19.650 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.560 -6.250 -20.200 1.00 0.00 H new ATOM 16 N HIS A 2 7.748 -4.201 -14.032 1.00 0.00 N ATOM 17 CA HIS A 2 8.455 -4.692 -12.861 1.00 0.00 C ATOM 18 C HIS A 2 7.842 -4.083 -11.598 1.00 0.00 C ATOM 19 O HIS A 2 7.490 -2.905 -11.580 1.00 0.00 O ATOM 20 CB HIS A 2 9.956 -4.424 -12.980 1.00 0.00 C ATOM 21 CG HIS A 2 10.348 -2.992 -12.699 1.00 0.00 C ATOM 22 ND1 HIS A 2 10.431 -2.476 -11.417 1.00 0.00 N ATOM 23 CD2 HIS A 2 10.680 -1.976 -13.545 1.00 0.00 C ATOM 24 CE1 HIS A 2 10.795 -1.205 -11.501 1.00 0.00 C ATOM 25 NE2 HIS A 2 10.949 -0.897 -12.821 1.00 0.00 N ATOM 0 H HIS A 2 8.160 -3.373 -14.463 1.00 0.00 H new ATOM 0 HA HIS A 2 8.343 -5.774 -12.792 1.00 0.00 H new ATOM 0 HB2 HIS A 2 10.487 -5.078 -12.289 1.00 0.00 H new ATOM 0 HB3 HIS A 2 10.284 -4.689 -13.985 1.00 0.00 H new ATOM 0 HD1 HIS A 2 10.244 -2.987 -10.555 1.00 0.00 H new ATOM 0 HD2 HIS A 2 10.718 -2.039 -14.623 1.00 0.00 H new ATOM 0 HE1 HIS A 2 10.944 -0.531 -10.670 1.00 0.00 H new ATOM 32 N SER A 3 7.733 -4.914 -10.572 1.00 0.00 N ATOM 33 CA SER A 3 7.169 -4.472 -9.308 1.00 0.00 C ATOM 34 C SER A 3 7.619 -3.041 -9.006 1.00 0.00 C ATOM 35 O SER A 3 8.784 -2.806 -8.691 1.00 0.00 O ATOM 36 CB SER A 3 7.576 -5.408 -8.167 1.00 0.00 C ATOM 37 OG SER A 3 7.509 -4.763 -6.898 1.00 0.00 O ATOM 0 H SER A 3 8.026 -5.891 -10.590 1.00 0.00 H new ATOM 0 HA SER A 3 6.082 -4.494 -9.391 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.924 -6.282 -8.165 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.591 -5.768 -8.338 1.00 0.00 H new ATOM 0 HG SER A 3 7.775 -5.393 -6.196 1.00 0.00 H new ATOM 42 N ARG A 4 6.670 -2.123 -9.113 1.00 0.00 N ATOM 43 CA ARG A 4 6.953 -0.721 -8.855 1.00 0.00 C ATOM 44 C ARG A 4 6.602 -0.366 -7.409 1.00 0.00 C ATOM 45 O ARG A 4 5.989 -1.163 -6.701 1.00 0.00 O ATOM 46 CB ARG A 4 6.161 0.183 -9.802 1.00 0.00 C ATOM 47 CG ARG A 4 7.099 1.070 -10.625 1.00 0.00 C ATOM 48 CD ARG A 4 6.439 2.411 -10.950 1.00 0.00 C ATOM 49 NE ARG A 4 6.549 2.691 -12.399 1.00 0.00 N ATOM 50 CZ ARG A 4 7.674 3.130 -13.002 1.00 0.00 C ATOM 51 NH1 ARG A 4 8.798 3.343 -12.286 1.00 0.00 N ATOM 52 NH2 ARG A 4 7.659 3.347 -14.305 1.00 0.00 N ATOM 0 H ARG A 4 5.705 -2.322 -9.375 1.00 0.00 H new ATOM 0 HA ARG A 4 8.018 -0.561 -9.023 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.553 -0.427 -10.470 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.476 0.806 -9.227 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.023 1.240 -10.072 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.370 0.560 -11.550 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.390 2.391 -10.654 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.916 3.208 -10.380 1.00 0.00 H new ATOM 0 HE ARG A 4 5.723 2.543 -12.978 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.802 3.172 -11.280 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.643 3.675 -12.750 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.806 3.183 -14.840 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.500 3.679 -14.776 1.00 0.00 H new ATOM 62 N PHE A 5 7.007 0.832 -7.014 1.00 0.00 N ATOM 63 CA PHE A 5 6.743 1.303 -5.665 1.00 0.00 C ATOM 64 C PHE A 5 5.623 2.345 -5.657 1.00 0.00 C ATOM 65 O PHE A 5 5.520 3.158 -6.574 1.00 0.00 O ATOM 66 CB PHE A 5 8.032 1.953 -5.157 1.00 0.00 C ATOM 67 CG PHE A 5 8.761 2.791 -6.210 1.00 0.00 C ATOM 68 CD1 PHE A 5 8.238 3.978 -6.616 1.00 0.00 C ATOM 69 CD2 PHE A 5 9.934 2.348 -6.738 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.915 4.756 -7.592 1.00 0.00 C ATOM 71 CE2 PHE A 5 10.610 3.126 -7.714 1.00 0.00 C ATOM 72 CZ PHE A 5 10.087 4.313 -8.121 1.00 0.00 C ATOM 0 H PHE A 5 7.516 1.490 -7.604 1.00 0.00 H new ATOM 0 HA PHE A 5 6.432 0.470 -5.035 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.795 2.587 -4.303 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.704 1.173 -4.799 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.307 4.330 -6.196 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.350 1.405 -6.415 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.499 5.699 -7.914 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.541 2.775 -8.134 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.602 4.904 -8.864 1.00 0.00 H new ATOM 81 N VAL A 6 4.811 2.287 -4.610 1.00 0.00 N ATOM 82 CA VAL A 6 3.702 3.215 -4.471 1.00 0.00 C ATOM 83 C VAL A 6 3.513 3.559 -2.992 1.00 0.00 C ATOM 84 O VAL A 6 3.457 2.667 -2.147 1.00 0.00 O ATOM 85 CB VAL A 6 2.444 2.629 -5.114 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.803 1.723 -6.293 1.00 0.00 C ATOM 87 CG2 VAL A 6 1.601 1.877 -4.083 1.00 0.00 C ATOM 0 H VAL A 6 4.900 1.612 -3.851 1.00 0.00 H new ATOM 0 HA VAL A 6 3.915 4.146 -4.997 1.00 0.00 H new ATOM 0 HB VAL A 6 1.846 3.457 -5.496 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.891 1.319 -6.732 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.343 2.300 -7.044 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.431 0.903 -5.944 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.713 1.470 -4.566 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.188 1.063 -3.658 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.301 2.561 -3.289 1.00 0.00 H new ATOM 97 N LYS A 7 3.420 4.853 -2.725 1.00 0.00 N ATOM 98 CA LYS A 7 3.239 5.326 -1.364 1.00 0.00 C ATOM 99 C LYS A 7 1.744 5.489 -1.079 1.00 0.00 C ATOM 100 O LYS A 7 1.059 6.251 -1.759 1.00 0.00 O ATOM 101 CB LYS A 7 4.052 6.600 -1.125 1.00 0.00 C ATOM 102 CG LYS A 7 3.423 7.454 -0.022 1.00 0.00 C ATOM 103 CD LYS A 7 4.331 8.629 0.346 1.00 0.00 C ATOM 104 CE LYS A 7 5.557 8.151 1.125 1.00 0.00 C ATOM 105 NZ LYS A 7 6.327 9.305 1.641 1.00 0.00 N ATOM 0 H LYS A 7 3.467 5.589 -3.429 1.00 0.00 H new ATOM 0 HA LYS A 7 3.622 4.593 -0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.073 6.337 -0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.110 7.177 -2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.455 7.828 -0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.242 6.840 0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.650 9.145 -0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.774 9.350 0.944 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.244 7.516 1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.191 7.543 0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.156 8.962 2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.642 9.896 0.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.725 9.869 2.274 1.00 0.00 H new ATOM 114 N VAL A 8 1.283 4.760 -0.074 1.00 0.00 N ATOM 115 CA VAL A 8 -0.118 4.813 0.308 1.00 0.00 C ATOM 116 C VAL A 8 -0.232 5.337 1.741 1.00 0.00 C ATOM 117 O VAL A 8 0.764 5.410 2.460 1.00 0.00 O ATOM 118 CB VAL A 8 -0.765 3.439 0.121 1.00 0.00 C ATOM 119 CG1 VAL A 8 -1.009 3.146 -1.361 1.00 0.00 C ATOM 120 CG2 VAL A 8 0.084 2.342 0.765 1.00 0.00 C ATOM 0 H VAL A 8 1.855 4.129 0.488 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.663 5.504 -0.336 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.732 3.452 0.623 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.469 2.164 -1.467 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.672 3.904 -1.777 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.059 3.161 -1.896 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.398 1.375 0.618 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.072 2.329 0.304 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.184 2.539 1.832 1.00 0.00 H new ATOM 130 N LYS A 9 -1.453 5.689 2.113 1.00 0.00 N ATOM 131 CA LYS A 9 -1.710 6.204 3.448 1.00 0.00 C ATOM 132 C LYS A 9 -2.938 5.504 4.033 1.00 0.00 C ATOM 133 O LYS A 9 -3.944 5.334 3.348 1.00 0.00 O ATOM 134 CB LYS A 9 -1.827 7.729 3.420 1.00 0.00 C ATOM 135 CG LYS A 9 -2.535 8.248 4.673 1.00 0.00 C ATOM 136 CD LYS A 9 -2.783 9.755 4.579 1.00 0.00 C ATOM 137 CE LYS A 9 -3.350 10.299 5.891 1.00 0.00 C ATOM 138 NZ LYS A 9 -4.559 11.115 5.635 1.00 0.00 N ATOM 0 H LYS A 9 -2.276 5.628 1.514 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.872 5.983 4.109 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.834 8.172 3.349 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.378 8.039 2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.484 7.727 4.801 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.930 8.030 5.553 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.850 10.267 4.342 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.477 9.963 3.765 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.596 9.473 6.558 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.597 10.903 6.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.931 11.477 6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.314 11.914 5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.282 10.528 5.172 1.00 0.00 H new ATOM 147 N CYS A 10 -2.814 5.116 5.294 1.00 0.00 N ATOM 148 CA CYS A 10 -3.902 4.438 5.979 1.00 0.00 C ATOM 149 C CYS A 10 -5.014 5.456 6.240 1.00 0.00 C ATOM 150 O CYS A 10 -4.758 6.541 6.759 1.00 0.00 O ATOM 151 CB CYS A 10 -3.426 3.768 7.270 1.00 0.00 C ATOM 152 SG CYS A 10 -4.397 2.249 7.581 1.00 0.00 S ATOM 0 H CYS A 10 -1.977 5.258 5.859 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.287 3.635 5.351 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.367 3.523 7.193 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.534 4.457 8.108 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.720 1.452 8.353 1.00 0.00 H new ATOM 157 N PRO A 11 -6.257 5.059 5.856 1.00 0.00 N ATOM 158 CA PRO A 11 -7.409 5.924 6.043 1.00 0.00 C ATOM 159 C PRO A 11 -7.836 5.959 7.512 1.00 0.00 C ATOM 160 O PRO A 11 -8.272 6.996 8.011 1.00 0.00 O ATOM 161 CB PRO A 11 -8.480 5.356 5.128 1.00 0.00 C ATOM 162 CG PRO A 11 -8.049 3.931 4.816 1.00 0.00 C ATOM 163 CD PRO A 11 -6.597 3.781 5.238 1.00 0.00 C ATOM 0 HA PRO A 11 -7.199 6.964 5.792 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.456 5.372 5.613 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.568 5.946 4.216 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.677 3.217 5.349 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.161 3.723 3.752 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.472 2.956 5.939 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.955 3.572 4.382 1.00 0.00 H new ATOM 168 N ASP A 12 -7.694 4.815 8.164 1.00 0.00 N ATOM 169 CA ASP A 12 -8.059 4.702 9.566 1.00 0.00 C ATOM 170 C ASP A 12 -6.882 5.153 10.434 1.00 0.00 C ATOM 171 O ASP A 12 -7.067 5.874 11.413 1.00 0.00 O ATOM 172 CB ASP A 12 -8.390 3.255 9.935 1.00 0.00 C ATOM 173 CG ASP A 12 -9.881 2.956 10.105 1.00 0.00 C ATOM 174 OD1 ASP A 12 -10.548 2.478 9.175 1.00 0.00 O ATOM 175 OD2 ASP A 12 -10.364 3.238 11.268 1.00 0.00 O ATOM 0 H ASP A 12 -7.331 3.958 7.747 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.935 5.327 9.737 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.989 2.598 9.163 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.877 3.006 10.864 1.00 0.00 H new ATOM 180 N CYS A 13 -5.697 4.709 10.042 1.00 0.00 N ATOM 181 CA CYS A 13 -4.489 5.058 10.771 1.00 0.00 C ATOM 182 C CYS A 13 -4.130 6.508 10.441 1.00 0.00 C ATOM 183 O CYS A 13 -3.569 7.218 11.274 1.00 0.00 O ATOM 184 CB CYS A 13 -3.340 4.099 10.454 1.00 0.00 C ATOM 185 SG CYS A 13 -2.586 3.490 12.007 1.00 0.00 S ATOM 0 H CYS A 13 -5.547 4.111 9.229 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.668 4.964 11.842 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.708 3.259 9.865 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.588 4.606 9.850 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.511 4.464 12.864 1.00 0.00 H new ATOM 190 N GLU A 14 -4.468 6.905 9.222 1.00 0.00 N ATOM 191 CA GLU A 14 -4.189 8.257 8.771 1.00 0.00 C ATOM 192 C GLU A 14 -2.680 8.459 8.604 1.00 0.00 C ATOM 193 O GLU A 14 -2.225 9.575 8.357 1.00 0.00 O ATOM 194 CB GLU A 14 -4.776 9.290 9.735 1.00 0.00 C ATOM 195 CG GLU A 14 -6.290 9.115 9.869 1.00 0.00 C ATOM 196 CD GLU A 14 -6.957 10.422 10.301 1.00 0.00 C ATOM 197 OE1 GLU A 14 -6.478 11.510 9.945 1.00 0.00 O ATOM 198 OE2 GLU A 14 -8.011 10.282 11.032 1.00 0.00 O ATOM 0 H GLU A 14 -4.933 6.313 8.533 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.666 8.401 7.802 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.306 9.188 10.713 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.553 10.295 9.377 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.707 8.787 8.917 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.506 8.334 10.598 1.00 0.00 H new ATOM 204 N HIS A 15 -1.950 7.364 8.745 1.00 0.00 N ATOM 205 CA HIS A 15 -0.503 7.407 8.613 1.00 0.00 C ATOM 206 C HIS A 15 -0.105 6.982 7.198 1.00 0.00 C ATOM 207 O HIS A 15 -0.808 6.201 6.559 1.00 0.00 O ATOM 208 CB HIS A 15 0.167 6.562 9.697 1.00 0.00 C ATOM 209 CG HIS A 15 1.659 6.774 9.807 1.00 0.00 C ATOM 210 ND1 HIS A 15 2.219 7.999 10.127 1.00 0.00 N ATOM 211 CD2 HIS A 15 2.698 5.907 9.639 1.00 0.00 C ATOM 212 CE1 HIS A 15 3.537 7.862 10.145 1.00 0.00 C ATOM 213 NE2 HIS A 15 3.832 6.565 9.842 1.00 0.00 N ATOM 0 H HIS A 15 -2.332 6.441 8.949 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.150 8.428 8.761 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.294 6.790 10.658 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.026 5.509 9.493 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.612 4.861 9.384 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.253 8.641 10.362 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.769 6.167 9.782 1.00 0.00 H new ATOM 220 N GLU A 16 1.023 7.515 6.750 1.00 0.00 N ATOM 221 CA GLU A 16 1.524 7.201 5.423 1.00 0.00 C ATOM 222 C GLU A 16 2.400 5.947 5.469 1.00 0.00 C ATOM 223 O GLU A 16 3.202 5.779 6.385 1.00 0.00 O ATOM 224 CB GLU A 16 2.293 8.385 4.832 1.00 0.00 C ATOM 225 CG GLU A 16 1.361 9.570 4.576 1.00 0.00 C ATOM 226 CD GLU A 16 2.152 10.874 4.454 1.00 0.00 C ATOM 227 OE1 GLU A 16 3.287 10.866 3.952 1.00 0.00 O ATOM 228 OE2 GLU A 16 1.550 11.923 4.902 1.00 0.00 O ATOM 0 H GLU A 16 1.604 8.162 7.283 1.00 0.00 H new ATOM 0 HA GLU A 16 0.672 7.002 4.773 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.088 8.684 5.515 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.770 8.084 3.899 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.792 9.399 3.662 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.640 9.653 5.389 1.00 0.00 H new ATOM 234 N GLN A 17 2.215 5.098 4.469 1.00 0.00 N ATOM 235 CA GLN A 17 2.977 3.864 4.384 1.00 0.00 C ATOM 236 C GLN A 17 3.306 3.543 2.924 1.00 0.00 C ATOM 237 O GLN A 17 2.639 4.030 2.013 1.00 0.00 O ATOM 238 CB GLN A 17 2.223 2.707 5.043 1.00 0.00 C ATOM 239 CG GLN A 17 2.834 2.361 6.403 1.00 0.00 C ATOM 240 CD GLN A 17 3.794 1.175 6.287 1.00 0.00 C ATOM 241 OE1 GLN A 17 5.005 1.320 6.305 1.00 0.00 O ATOM 242 NE2 GLN A 17 3.187 -0.003 6.166 1.00 0.00 N ATOM 0 H GLN A 17 1.548 5.240 3.710 1.00 0.00 H new ATOM 0 HA GLN A 17 3.913 4.000 4.926 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.174 2.976 5.169 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.252 1.832 4.394 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.366 3.227 6.798 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.041 2.124 7.112 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.168 -0.053 6.158 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.740 -0.856 6.081 1.00 0.00 H new ATOM 249 N VAL A 18 4.334 2.726 2.749 1.00 0.00 N ATOM 250 CA VAL A 18 4.760 2.334 1.416 1.00 0.00 C ATOM 251 C VAL A 18 4.587 0.822 1.254 1.00 0.00 C ATOM 252 O VAL A 18 5.210 0.042 1.973 1.00 0.00 O ATOM 253 CB VAL A 18 6.195 2.801 1.166 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.663 2.409 -0.236 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.326 4.310 1.386 1.00 0.00 C ATOM 0 H VAL A 18 4.885 2.325 3.508 1.00 0.00 H new ATOM 0 HA VAL A 18 4.140 2.816 0.660 1.00 0.00 H new ATOM 0 HB VAL A 18 6.841 2.300 1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.686 2.753 -0.387 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.625 1.325 -0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.012 2.869 -0.979 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.356 4.616 1.202 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.662 4.837 0.700 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.053 4.553 2.413 1.00 0.00 H new ATOM 265 N ILE A 19 3.738 0.454 0.305 1.00 0.00 N ATOM 266 CA ILE A 19 3.475 -0.950 0.040 1.00 0.00 C ATOM 267 C ILE A 19 3.457 -1.183 -1.472 1.00 0.00 C ATOM 268 O ILE A 19 3.406 -0.233 -2.250 1.00 0.00 O ATOM 269 CB ILE A 19 2.194 -1.398 0.746 1.00 0.00 C ATOM 270 CG1 ILE A 19 0.981 -0.625 0.226 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.338 -1.285 2.266 1.00 0.00 C ATOM 272 CD1 ILE A 19 -0.113 -1.580 -0.254 1.00 0.00 C ATOM 0 H ILE A 19 3.224 1.104 -0.289 1.00 0.00 H new ATOM 0 HA ILE A 19 4.271 -1.571 0.450 1.00 0.00 H new ATOM 0 HB ILE A 19 2.027 -2.450 0.515 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.588 0.016 1.015 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.285 0.027 -0.593 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.414 -1.609 2.744 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.161 -1.916 2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.542 -0.249 2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.964 -1.005 -0.619 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.276 -2.203 -1.060 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.431 -2.214 0.574 1.00 0.00 H new ATOM 283 N PHE A 20 3.501 -2.455 -1.843 1.00 0.00 N ATOM 284 CA PHE A 20 3.490 -2.826 -3.247 1.00 0.00 C ATOM 285 C PHE A 20 2.095 -2.653 -3.849 1.00 0.00 C ATOM 286 O PHE A 20 1.093 -2.760 -3.144 1.00 0.00 O ATOM 287 CB PHE A 20 3.888 -4.302 -3.323 1.00 0.00 C ATOM 288 CG PHE A 20 5.219 -4.624 -2.643 1.00 0.00 C ATOM 289 CD1 PHE A 20 6.326 -3.886 -2.930 1.00 0.00 C ATOM 290 CD2 PHE A 20 5.298 -5.648 -1.752 1.00 0.00 C ATOM 291 CE1 PHE A 20 7.561 -4.186 -2.299 1.00 0.00 C ATOM 292 CE2 PHE A 20 6.534 -5.947 -1.120 1.00 0.00 C ATOM 293 CZ PHE A 20 7.640 -5.209 -1.408 1.00 0.00 C ATOM 0 H PHE A 20 3.544 -3.241 -1.195 1.00 0.00 H new ATOM 0 HA PHE A 20 4.178 -2.191 -3.805 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.103 -4.903 -2.864 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.946 -4.598 -4.370 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.264 -3.072 -3.638 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.420 -6.234 -1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 20 8.439 -3.601 -2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.596 -6.760 -0.411 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.581 -5.436 -0.929 1.00 0.00 H new ATOM 302 N ASP A 21 2.074 -2.392 -5.148 1.00 0.00 N ATOM 303 CA ASP A 21 0.818 -2.203 -5.853 1.00 0.00 C ATOM 304 C ASP A 21 0.324 -3.554 -6.375 1.00 0.00 C ATOM 305 O ASP A 21 -0.503 -3.608 -7.285 1.00 0.00 O ATOM 306 CB ASP A 21 0.993 -1.269 -7.052 1.00 0.00 C ATOM 307 CG ASP A 21 1.609 -1.918 -8.293 1.00 0.00 C ATOM 308 OD1 ASP A 21 2.796 -2.278 -8.304 1.00 0.00 O ATOM 309 OD2 ASP A 21 0.806 -2.052 -9.294 1.00 0.00 O ATOM 0 H ASP A 21 2.907 -2.307 -5.730 1.00 0.00 H new ATOM 0 HA ASP A 21 0.103 -1.765 -5.156 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.019 -0.860 -7.320 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.619 -0.429 -6.751 1.00 0.00 H new ATOM 314 N HIS A 22 0.851 -4.612 -5.778 1.00 0.00 N ATOM 315 CA HIS A 22 0.473 -5.960 -6.171 1.00 0.00 C ATOM 316 C HIS A 22 1.177 -6.974 -5.267 1.00 0.00 C ATOM 317 O HIS A 22 1.973 -7.784 -5.740 1.00 0.00 O ATOM 318 CB HIS A 22 0.757 -6.191 -7.656 1.00 0.00 C ATOM 319 CG HIS A 22 2.090 -5.652 -8.118 1.00 0.00 C ATOM 320 ND1 HIS A 22 2.312 -5.209 -9.411 1.00 0.00 N ATOM 321 CD2 HIS A 22 3.266 -5.487 -7.448 1.00 0.00 C ATOM 322 CE1 HIS A 22 3.568 -4.800 -9.503 1.00 0.00 C ATOM 323 NE2 HIS A 22 4.158 -4.973 -8.285 1.00 0.00 N ATOM 0 H HIS A 22 1.537 -4.564 -5.025 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.601 -6.094 -6.041 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.719 -7.261 -7.860 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.035 -5.726 -8.243 1.00 0.00 H new ATOM 0 HD1 HIS A 22 1.625 -5.199 -10.165 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.442 -5.733 -6.411 1.00 0.00 H new ATOM 0 HE1 HIS A 22 4.042 -4.400 -10.387 1.00 0.00 H new ATOM 330 N PRO A 23 0.853 -6.892 -3.949 1.00 0.00 N ATOM 331 CA PRO A 23 1.445 -7.794 -2.975 1.00 0.00 C ATOM 332 C PRO A 23 0.831 -9.191 -3.077 1.00 0.00 C ATOM 333 O PRO A 23 -0.162 -9.388 -3.777 1.00 0.00 O ATOM 334 CB PRO A 23 1.199 -7.133 -1.628 1.00 0.00 C ATOM 335 CG PRO A 23 0.081 -6.129 -1.854 1.00 0.00 C ATOM 336 CD PRO A 23 -0.085 -5.945 -3.353 1.00 0.00 C ATOM 0 HA PRO A 23 2.511 -7.950 -3.139 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.916 -7.871 -0.877 1.00 0.00 H new ATOM 0 HB3 PRO A 23 2.100 -6.639 -1.265 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.848 -6.485 -1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.320 -5.178 -1.377 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.108 -6.151 -3.666 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.141 -4.922 -3.654 1.00 0.00 H new ATOM 341 N SER A 24 1.446 -10.127 -2.368 1.00 0.00 N ATOM 342 CA SER A 24 0.972 -11.499 -2.369 1.00 0.00 C ATOM 343 C SER A 24 0.402 -11.858 -0.995 1.00 0.00 C ATOM 344 O SER A 24 -0.528 -12.657 -0.895 1.00 0.00 O ATOM 345 CB SER A 24 2.093 -12.468 -2.748 1.00 0.00 C ATOM 346 OG SER A 24 2.406 -12.409 -4.137 1.00 0.00 O ATOM 0 H SER A 24 2.269 -9.961 -1.789 1.00 0.00 H new ATOM 0 HA SER A 24 0.183 -11.587 -3.116 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.985 -12.236 -2.166 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.797 -13.484 -2.486 1.00 0.00 H new ATOM 0 HG SER A 24 3.127 -13.041 -4.337 1.00 0.00 H new ATOM 351 N THR A 25 0.984 -11.251 0.028 1.00 0.00 N ATOM 352 CA THR A 25 0.547 -11.496 1.392 1.00 0.00 C ATOM 353 C THR A 25 -0.255 -10.303 1.917 1.00 0.00 C ATOM 354 O THR A 25 -0.190 -9.211 1.355 1.00 0.00 O ATOM 355 CB THR A 25 1.782 -11.817 2.235 1.00 0.00 C ATOM 356 OG1 THR A 25 2.846 -11.157 1.555 1.00 0.00 O ATOM 357 CG2 THR A 25 2.162 -13.298 2.176 1.00 0.00 C ATOM 0 H THR A 25 1.755 -10.589 -0.060 1.00 0.00 H new ATOM 0 HA THR A 25 -0.129 -12.350 1.443 1.00 0.00 H new ATOM 0 HB THR A 25 1.600 -11.531 3.271 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.686 -11.311 2.035 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.045 -13.472 2.791 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.335 -13.901 2.550 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.378 -13.577 1.145 1.00 0.00 H new ATOM 365 N ILE A 26 -0.992 -10.551 2.990 1.00 0.00 N ATOM 366 CA ILE A 26 -1.804 -9.512 3.597 1.00 0.00 C ATOM 367 C ILE A 26 -0.893 -8.404 4.130 1.00 0.00 C ATOM 368 O ILE A 26 0.159 -8.684 4.704 1.00 0.00 O ATOM 369 CB ILE A 26 -2.733 -10.108 4.658 1.00 0.00 C ATOM 370 CG1 ILE A 26 -3.575 -11.243 4.073 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.598 -9.023 5.300 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.271 -12.037 5.181 1.00 0.00 C ATOM 0 H ILE A 26 -1.043 -11.458 3.454 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.458 -9.057 2.853 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.119 -10.538 5.449 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.320 -10.833 3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.939 -11.908 3.488 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.249 -9.473 6.050 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.957 -8.280 5.774 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.206 -8.542 4.534 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.863 -12.838 4.738 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.522 -12.465 5.847 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.924 -11.374 5.748 1.00 0.00 H new ATOM 383 N VAL A 27 -1.330 -7.172 3.922 1.00 0.00 N ATOM 384 CA VAL A 27 -0.566 -6.021 4.375 1.00 0.00 C ATOM 385 C VAL A 27 -1.238 -5.423 5.613 1.00 0.00 C ATOM 386 O VAL A 27 -2.350 -4.904 5.530 1.00 0.00 O ATOM 387 CB VAL A 27 -0.411 -5.014 3.233 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.395 -3.793 3.683 1.00 0.00 C ATOM 389 CG2 VAL A 27 0.225 -5.669 2.006 1.00 0.00 C ATOM 0 H VAL A 27 -2.203 -6.944 3.446 1.00 0.00 H new ATOM 0 HA VAL A 27 0.441 -6.321 4.665 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.407 -4.672 2.951 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.490 -3.094 2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.117 -3.304 4.512 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.387 -4.110 4.005 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.323 -4.931 1.210 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.211 -6.053 2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.405 -6.490 1.664 1.00 0.00 H new ATOM 399 N LYS A 28 -0.534 -5.516 6.731 1.00 0.00 N ATOM 400 CA LYS A 28 -1.048 -4.992 7.985 1.00 0.00 C ATOM 401 C LYS A 28 -0.313 -3.695 8.330 1.00 0.00 C ATOM 402 O LYS A 28 0.897 -3.593 8.134 1.00 0.00 O ATOM 403 CB LYS A 28 -0.970 -6.053 9.083 1.00 0.00 C ATOM 404 CG LYS A 28 -2.234 -6.915 9.104 1.00 0.00 C ATOM 405 CD LYS A 28 -1.895 -8.381 9.381 1.00 0.00 C ATOM 406 CE LYS A 28 -3.063 -9.295 9.008 1.00 0.00 C ATOM 407 NZ LYS A 28 -3.566 -10.008 10.203 1.00 0.00 N ATOM 0 H LYS A 28 0.388 -5.947 6.795 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.105 -4.745 7.889 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.097 -6.685 8.921 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.839 -5.570 10.051 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.917 -6.546 9.869 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.751 -6.832 8.148 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.010 -8.667 8.813 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.652 -8.508 10.436 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.866 -8.706 8.564 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.743 -10.016 8.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.359 -10.624 9.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.803 -10.585 10.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.891 -9.317 10.909 1.00 0.00 H new ATOM 416 N CYS A 29 -1.075 -2.737 8.837 1.00 0.00 N ATOM 417 CA CYS A 29 -0.511 -1.451 9.212 1.00 0.00 C ATOM 418 C CYS A 29 0.576 -1.691 10.262 1.00 0.00 C ATOM 419 O CYS A 29 0.309 -2.269 11.314 1.00 0.00 O ATOM 420 CB CYS A 29 -1.586 -0.486 9.712 1.00 0.00 C ATOM 421 SG CYS A 29 -1.114 1.238 9.317 1.00 0.00 S ATOM 0 H CYS A 29 -2.078 -2.825 8.997 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.069 -0.975 8.336 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.544 -0.724 9.249 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.715 -0.599 10.788 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.585 2.037 10.228 1.00 0.00 H new ATOM 426 N ILE A 30 1.776 -1.234 9.941 1.00 0.00 N ATOM 427 CA ILE A 30 2.904 -1.390 10.844 1.00 0.00 C ATOM 428 C ILE A 30 2.630 -0.615 12.134 1.00 0.00 C ATOM 429 O ILE A 30 3.356 -0.760 13.117 1.00 0.00 O ATOM 430 CB ILE A 30 4.206 -0.989 10.150 1.00 0.00 C ATOM 431 CG1 ILE A 30 4.138 0.454 9.646 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.556 -1.970 9.029 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.407 1.225 10.013 1.00 0.00 C ATOM 0 H ILE A 30 1.993 -0.755 9.067 1.00 0.00 H new ATOM 0 HA ILE A 30 3.028 -2.437 11.121 1.00 0.00 H new ATOM 0 HB ILE A 30 5.011 -1.037 10.883 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.006 0.459 8.564 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.269 0.952 10.076 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.486 -1.661 8.552 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.676 -2.970 9.445 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.755 -1.979 8.290 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.332 2.247 9.643 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.523 1.239 11.097 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.272 0.738 9.562 1.00 0.00 H new ATOM 444 N ILE A 31 1.580 0.193 12.090 1.00 0.00 N ATOM 445 CA ILE A 31 1.201 0.991 13.243 1.00 0.00 C ATOM 446 C ILE A 31 0.549 0.088 14.292 1.00 0.00 C ATOM 447 O ILE A 31 1.195 -0.318 15.257 1.00 0.00 O ATOM 448 CB ILE A 31 0.325 2.169 12.815 1.00 0.00 C ATOM 449 CG1 ILE A 31 1.056 3.059 11.807 1.00 0.00 C ATOM 450 CG2 ILE A 31 -0.163 2.960 14.030 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.571 2.977 12.002 1.00 0.00 C ATOM 0 H ILE A 31 0.980 0.312 11.274 1.00 0.00 H new ATOM 0 HA ILE A 31 2.083 1.432 13.707 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.558 1.773 12.313 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.799 2.753 10.793 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.726 4.092 11.922 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.784 3.792 13.697 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.748 2.307 14.678 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.695 3.345 14.582 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.067 3.618 11.273 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.827 3.307 13.009 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.901 1.947 11.863 1.00 0.00 H new ATOM 462 N CYS A 32 -0.725 -0.201 14.068 1.00 0.00 N ATOM 463 CA CYS A 32 -1.473 -1.048 14.980 1.00 0.00 C ATOM 464 C CYS A 32 -1.489 -2.469 14.412 1.00 0.00 C ATOM 465 O CYS A 32 -1.330 -3.439 15.151 1.00 0.00 O ATOM 466 CB CYS A 32 -2.885 -0.513 15.221 1.00 0.00 C ATOM 467 SG CYS A 32 -4.040 -1.218 13.989 1.00 0.00 S ATOM 0 H CYS A 32 -1.258 0.137 13.267 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.987 -1.053 15.956 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.213 -0.770 16.228 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.887 0.575 15.153 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.237 -0.759 14.204 1.00 0.00 H new ATOM 472 N GLY A 33 -1.686 -2.546 13.104 1.00 0.00 N ATOM 473 CA GLY A 33 -1.726 -3.832 12.428 1.00 0.00 C ATOM 474 C GLY A 33 -3.048 -4.017 11.679 1.00 0.00 C ATOM 475 O GLY A 33 -3.550 -5.133 11.567 1.00 0.00 O ATOM 0 H GLY A 33 -1.820 -1.739 12.494 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.894 -3.905 11.728 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.601 -4.634 13.156 1.00 0.00 H new ATOM 479 N ARG A 34 -3.572 -2.904 11.187 1.00 0.00 N ATOM 480 CA ARG A 34 -4.826 -2.929 10.453 1.00 0.00 C ATOM 481 C ARG A 34 -4.563 -3.162 8.964 1.00 0.00 C ATOM 482 O ARG A 34 -3.573 -2.674 8.420 1.00 0.00 O ATOM 483 CB ARG A 34 -5.594 -1.618 10.630 1.00 0.00 C ATOM 484 CG ARG A 34 -5.520 -0.763 9.362 1.00 0.00 C ATOM 485 CD ARG A 34 -5.977 0.670 9.639 1.00 0.00 C ATOM 486 NE ARG A 34 -6.975 0.679 10.732 1.00 0.00 N ATOM 487 CZ ARG A 34 -8.266 0.314 10.582 1.00 0.00 C ATOM 488 NH1 ARG A 34 -8.727 -0.095 9.380 1.00 0.00 N ATOM 489 NH2 ARG A 34 -9.071 0.362 11.627 1.00 0.00 N ATOM 0 H ARG A 34 -3.151 -1.980 11.282 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.428 -3.745 10.852 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.636 -1.832 10.868 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.182 -1.062 11.472 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.498 -0.756 8.983 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.145 -1.204 8.585 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.121 1.287 9.911 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.409 1.104 8.737 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.668 0.980 11.657 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.098 -0.130 8.578 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.704 -0.369 9.275 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.715 0.672 12.531 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.049 0.090 11.530 1.00 0.00 H new ATOM 499 N THR A 35 -5.469 -3.907 8.346 1.00 0.00 N ATOM 500 CA THR A 35 -5.347 -4.210 6.929 1.00 0.00 C ATOM 501 C THR A 35 -5.392 -2.924 6.103 1.00 0.00 C ATOM 502 O THR A 35 -6.329 -2.136 6.223 1.00 0.00 O ATOM 503 CB THR A 35 -6.450 -5.205 6.563 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.152 -6.357 7.349 1.00 0.00 O ATOM 505 CG2 THR A 35 -6.337 -5.699 5.120 1.00 0.00 C ATOM 0 H THR A 35 -6.289 -4.309 8.800 1.00 0.00 H new ATOM 0 HA THR A 35 -4.385 -4.670 6.704 1.00 0.00 H new ATOM 0 HB THR A 35 -7.424 -4.739 6.712 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.820 -7.053 7.175 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.143 -6.402 4.912 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.410 -4.851 4.439 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.377 -6.196 4.980 1.00 0.00 H new ATOM 513 N VAL A 36 -4.367 -2.750 5.281 1.00 0.00 N ATOM 514 CA VAL A 36 -4.277 -1.572 4.435 1.00 0.00 C ATOM 515 C VAL A 36 -4.396 -1.992 2.970 1.00 0.00 C ATOM 516 O VAL A 36 -4.715 -1.174 2.109 1.00 0.00 O ATOM 517 CB VAL A 36 -2.984 -0.810 4.735 1.00 0.00 C ATOM 518 CG1 VAL A 36 -3.109 -0.008 6.032 1.00 0.00 C ATOM 519 CG2 VAL A 36 -1.787 -1.760 4.791 1.00 0.00 C ATOM 0 H VAL A 36 -3.592 -3.405 5.183 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.099 -0.887 4.645 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.814 -0.106 3.920 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.177 0.524 6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.924 0.710 5.939 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.315 -0.686 6.860 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.882 -1.192 5.006 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.946 -2.500 5.576 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.679 -2.266 3.832 1.00 0.00 H new ATOM 529 N ALA A 37 -4.133 -3.269 2.730 1.00 0.00 N ATOM 530 CA ALA A 37 -4.208 -3.809 1.383 1.00 0.00 C ATOM 531 C ALA A 37 -4.382 -5.327 1.454 1.00 0.00 C ATOM 532 O ALA A 37 -3.757 -5.989 2.283 1.00 0.00 O ATOM 533 CB ALA A 37 -2.958 -3.402 0.600 1.00 0.00 C ATOM 0 H ALA A 37 -3.868 -3.945 3.446 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.071 -3.403 0.855 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.014 -3.807 -0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.896 -2.315 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.072 -3.794 1.100 1.00 0.00 H new ATOM 539 N GLU A 38 -5.235 -5.835 0.577 1.00 0.00 N ATOM 540 CA GLU A 38 -5.499 -7.263 0.531 1.00 0.00 C ATOM 541 C GLU A 38 -5.079 -7.837 -0.824 1.00 0.00 C ATOM 542 O GLU A 38 -5.321 -7.225 -1.863 1.00 0.00 O ATOM 543 CB GLU A 38 -6.973 -7.557 0.818 1.00 0.00 C ATOM 544 CG GLU A 38 -7.136 -8.287 2.152 1.00 0.00 C ATOM 545 CD GLU A 38 -8.290 -9.290 2.091 1.00 0.00 C ATOM 546 OE1 GLU A 38 -8.447 -9.993 1.082 1.00 0.00 O ATOM 547 OE2 GLU A 38 -9.038 -9.325 3.142 1.00 0.00 O ATOM 0 H GLU A 38 -5.752 -5.283 -0.107 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.908 -7.748 1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.536 -6.624 0.839 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.390 -8.164 0.014 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.211 -8.806 2.402 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.320 -7.564 2.946 1.00 0.00 H new ATOM 553 N PRO A 39 -4.441 -9.036 -0.767 1.00 0.00 N ATOM 554 CA PRO A 39 -3.986 -9.700 -1.977 1.00 0.00 C ATOM 555 C PRO A 39 -5.159 -10.321 -2.737 1.00 0.00 C ATOM 556 O PRO A 39 -4.997 -10.789 -3.863 1.00 0.00 O ATOM 557 CB PRO A 39 -2.973 -10.730 -1.504 1.00 0.00 C ATOM 558 CG PRO A 39 -3.240 -10.925 -0.021 1.00 0.00 C ATOM 559 CD PRO A 39 -4.138 -9.791 0.445 1.00 0.00 C ATOM 0 HA PRO A 39 -3.531 -9.011 -2.688 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.086 -11.668 -2.048 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.954 -10.383 -1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.718 -11.888 0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.304 -10.925 0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.046 -10.172 0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.637 -9.167 1.185 1.00 0.00 H new ATOM 564 N THR A 40 -6.316 -10.305 -2.091 1.00 0.00 N ATOM 565 CA THR A 40 -7.517 -10.861 -2.692 1.00 0.00 C ATOM 566 C THR A 40 -7.177 -12.116 -3.499 1.00 0.00 C ATOM 567 O THR A 40 -7.551 -12.228 -4.666 1.00 0.00 O ATOM 568 CB THR A 40 -8.180 -9.763 -3.526 1.00 0.00 C ATOM 569 OG1 THR A 40 -7.127 -9.267 -4.348 1.00 0.00 O ATOM 570 CG2 THR A 40 -8.594 -8.556 -2.682 1.00 0.00 C ATOM 0 H THR A 40 -6.447 -9.916 -1.157 1.00 0.00 H new ATOM 0 HA THR A 40 -8.227 -11.184 -1.931 1.00 0.00 H new ATOM 0 HB THR A 40 -9.056 -10.170 -4.031 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.173 -9.691 -5.230 1.00 0.00 H new ATOM 0 HG21 THR A 40 -9.059 -7.807 -3.322 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.305 -8.872 -1.918 1.00 0.00 H new ATOM 0 HG23 THR A 40 -7.714 -8.128 -2.203 1.00 0.00 H new ATOM 578 N GLY A 41 -6.472 -13.028 -2.845 1.00 0.00 N ATOM 579 CA GLY A 41 -6.079 -14.270 -3.487 1.00 0.00 C ATOM 580 C GLY A 41 -4.968 -14.031 -4.511 1.00 0.00 C ATOM 581 O GLY A 41 -3.832 -14.460 -4.313 1.00 0.00 O ATOM 0 H GLY A 41 -6.163 -12.931 -1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.738 -14.980 -2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.942 -14.718 -3.980 1.00 0.00 H new ATOM 585 N GLY A 42 -5.333 -13.345 -5.585 1.00 0.00 N ATOM 586 CA GLY A 42 -4.382 -13.042 -6.640 1.00 0.00 C ATOM 587 C GLY A 42 -3.965 -11.570 -6.597 1.00 0.00 C ATOM 588 O GLY A 42 -3.352 -11.123 -5.629 1.00 0.00 O ATOM 0 H GLY A 42 -6.276 -12.990 -5.747 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.502 -13.676 -6.534 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.824 -13.270 -7.610 1.00 0.00 H new ATOM 592 N LYS A 43 -4.315 -10.858 -7.659 1.00 0.00 N ATOM 593 CA LYS A 43 -3.985 -9.447 -7.755 1.00 0.00 C ATOM 594 C LYS A 43 -4.457 -8.729 -6.488 1.00 0.00 C ATOM 595 O LYS A 43 -5.643 -8.754 -6.163 1.00 0.00 O ATOM 596 CB LYS A 43 -4.551 -8.851 -9.045 1.00 0.00 C ATOM 597 CG LYS A 43 -3.428 -8.487 -10.019 1.00 0.00 C ATOM 598 CD LYS A 43 -3.820 -7.289 -10.885 1.00 0.00 C ATOM 599 CE LYS A 43 -2.793 -7.054 -11.994 1.00 0.00 C ATOM 600 NZ LYS A 43 -2.157 -5.727 -11.839 1.00 0.00 N ATOM 0 H LYS A 43 -4.824 -11.233 -8.460 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.905 -9.312 -7.815 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.227 -9.566 -9.514 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.138 -7.962 -8.813 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.520 -8.256 -9.462 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.203 -9.342 -10.656 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.803 -7.460 -11.325 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.900 -6.397 -10.263 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.032 -7.834 -11.964 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.279 -7.119 -12.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.463 -5.584 -12.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.884 -4.985 -11.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.676 -5.678 -10.918 1.00 0.00 H new ATOM 609 N GLY A 44 -3.505 -8.110 -5.807 1.00 0.00 N ATOM 610 CA GLY A 44 -3.808 -7.387 -4.584 1.00 0.00 C ATOM 611 C GLY A 44 -4.397 -6.009 -4.893 1.00 0.00 C ATOM 612 O GLY A 44 -4.086 -5.414 -5.924 1.00 0.00 O ATOM 0 H GLY A 44 -2.522 -8.094 -6.079 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.513 -7.961 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.901 -7.274 -3.990 1.00 0.00 H new ATOM 616 N ASN A 45 -5.235 -5.540 -3.979 1.00 0.00 N ATOM 617 CA ASN A 45 -5.869 -4.244 -4.141 1.00 0.00 C ATOM 618 C ASN A 45 -5.571 -3.378 -2.915 1.00 0.00 C ATOM 619 O ASN A 45 -5.624 -3.859 -1.784 1.00 0.00 O ATOM 620 CB ASN A 45 -7.387 -4.384 -4.263 1.00 0.00 C ATOM 621 CG ASN A 45 -7.919 -3.581 -5.453 1.00 0.00 C ATOM 622 OD1 ASN A 45 -7.294 -2.649 -5.934 1.00 0.00 O ATOM 623 ND2 ASN A 45 -9.103 -3.991 -5.896 1.00 0.00 N ATOM 0 H ASN A 45 -5.489 -6.035 -3.124 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.475 -3.788 -5.049 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.650 -5.435 -4.382 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.862 -4.038 -3.345 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.544 -3.519 -6.685 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.571 -4.778 -5.447 1.00 0.00 H new ATOM 629 N ILE A 46 -5.264 -2.117 -3.180 1.00 0.00 N ATOM 630 CA ILE A 46 -4.957 -1.181 -2.112 1.00 0.00 C ATOM 631 C ILE A 46 -6.263 -0.628 -1.535 1.00 0.00 C ATOM 632 O ILE A 46 -6.979 0.111 -2.208 1.00 0.00 O ATOM 633 CB ILE A 46 -3.998 -0.098 -2.608 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.729 -0.719 -3.196 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.683 0.907 -1.497 1.00 0.00 C ATOM 636 CD1 ILE A 46 -1.572 0.284 -3.185 1.00 0.00 C ATOM 0 H ILE A 46 -5.221 -1.721 -4.119 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.436 -1.687 -1.299 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.489 0.453 -3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.453 -1.604 -2.622 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.920 -1.048 -4.217 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.999 1.666 -1.876 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.606 1.383 -1.165 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.220 0.388 -0.658 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.682 -0.182 -3.608 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.842 1.157 -3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.367 0.592 -2.160 1.00 0.00 H new ATOM 647 N LYS A 47 -6.531 -1.007 -0.294 1.00 0.00 N ATOM 648 CA LYS A 47 -7.737 -0.559 0.382 1.00 0.00 C ATOM 649 C LYS A 47 -7.422 0.698 1.196 1.00 0.00 C ATOM 650 O LYS A 47 -7.925 0.864 2.306 1.00 0.00 O ATOM 651 CB LYS A 47 -8.340 -1.694 1.211 1.00 0.00 C ATOM 652 CG LYS A 47 -8.146 -3.043 0.516 1.00 0.00 C ATOM 653 CD LYS A 47 -9.405 -3.906 0.634 1.00 0.00 C ATOM 654 CE LYS A 47 -10.156 -3.964 -0.697 1.00 0.00 C ATOM 655 NZ LYS A 47 -10.344 -5.369 -1.126 1.00 0.00 N ATOM 0 H LYS A 47 -5.934 -1.619 0.261 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.502 -0.286 -0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.873 -1.718 2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.403 -1.510 1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.907 -2.884 -0.535 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.299 -3.566 0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -9.131 -4.914 0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -10.058 -3.500 1.407 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.125 -3.476 -0.596 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.601 -3.416 -1.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -10.856 -5.390 -2.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.416 -5.824 -1.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.893 -5.881 -0.406 1.00 0.00 H new ATOM 664 N ALA A 48 -6.592 1.550 0.613 1.00 0.00 N ATOM 665 CA ALA A 48 -6.205 2.786 1.271 1.00 0.00 C ATOM 666 C ALA A 48 -6.022 3.882 0.219 1.00 0.00 C ATOM 667 O ALA A 48 -5.873 3.592 -0.967 1.00 0.00 O ATOM 668 CB ALA A 48 -4.937 2.551 2.095 1.00 0.00 C ATOM 0 H ALA A 48 -6.177 1.409 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.984 3.115 1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.647 3.478 2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.128 1.785 2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.132 2.222 1.438 1.00 0.00 H new ATOM 674 N GLU A 49 -6.036 5.120 0.692 1.00 0.00 N ATOM 675 CA GLU A 49 -5.873 6.261 -0.193 1.00 0.00 C ATOM 676 C GLU A 49 -4.416 6.381 -0.641 1.00 0.00 C ATOM 677 O GLU A 49 -3.519 6.542 0.184 1.00 0.00 O ATOM 678 CB GLU A 49 -6.346 7.550 0.482 1.00 0.00 C ATOM 679 CG GLU A 49 -6.265 8.736 -0.482 1.00 0.00 C ATOM 680 CD GLU A 49 -7.097 9.914 0.028 1.00 0.00 C ATOM 681 OE1 GLU A 49 -8.314 9.777 0.220 1.00 0.00 O ATOM 682 OE2 GLU A 49 -6.435 11.003 0.224 1.00 0.00 O ATOM 0 H GLU A 49 -6.158 5.358 1.676 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.493 6.103 -1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.372 7.428 0.828 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.734 7.750 1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.226 9.044 -0.599 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.621 8.434 -1.467 1.00 0.00 H new ATOM 688 N ILE A 50 -4.224 6.297 -1.950 1.00 0.00 N ATOM 689 CA ILE A 50 -2.890 6.393 -2.519 1.00 0.00 C ATOM 690 C ILE A 50 -2.516 7.867 -2.681 1.00 0.00 C ATOM 691 O ILE A 50 -3.378 8.707 -2.935 1.00 0.00 O ATOM 692 CB ILE A 50 -2.803 5.590 -3.817 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.260 4.146 -3.602 1.00 0.00 C ATOM 694 CG2 ILE A 50 -1.395 5.662 -4.413 1.00 0.00 C ATOM 695 CD1 ILE A 50 -2.690 3.223 -4.680 1.00 0.00 C ATOM 0 H ILE A 50 -4.970 6.164 -2.633 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.155 5.949 -1.847 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.484 6.038 -4.541 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.940 3.803 -2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.349 4.100 -3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.360 5.082 -5.336 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.143 6.701 -4.627 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.677 5.254 -3.701 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.031 2.203 -4.503 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.031 3.555 -5.661 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.601 3.253 -4.646 1.00 0.00 H new ATOM 706 N ILE A 51 -1.228 8.139 -2.527 1.00 0.00 N ATOM 707 CA ILE A 51 -0.728 9.497 -2.654 1.00 0.00 C ATOM 708 C ILE A 51 0.010 9.643 -3.985 1.00 0.00 C ATOM 709 O ILE A 51 -0.281 10.547 -4.766 1.00 0.00 O ATOM 710 CB ILE A 51 0.119 9.872 -1.436 1.00 0.00 C ATOM 711 CG1 ILE A 51 -0.767 10.258 -0.250 1.00 0.00 C ATOM 712 CG2 ILE A 51 1.123 10.972 -1.784 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.395 9.020 0.393 1.00 0.00 C ATOM 0 H ILE A 51 -0.515 7.441 -2.315 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.555 10.207 -2.669 1.00 0.00 H new ATOM 0 HB ILE A 51 0.694 8.995 -1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.175 10.796 0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.552 10.936 -0.584 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.712 11.220 -0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.786 10.623 -2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.588 11.859 -2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.020 9.324 1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.006 8.498 -0.343 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.607 8.355 0.748 1.00 0.00 H new ATOM 724 N GLU A 52 0.954 8.738 -4.205 1.00 0.00 N ATOM 725 CA GLU A 52 1.736 8.753 -5.428 1.00 0.00 C ATOM 726 C GLU A 52 2.924 7.796 -5.311 1.00 0.00 C ATOM 727 O GLU A 52 3.005 7.015 -4.364 1.00 0.00 O ATOM 728 CB GLU A 52 2.206 10.172 -5.760 1.00 0.00 C ATOM 729 CG GLU A 52 1.457 10.727 -6.973 1.00 0.00 C ATOM 730 CD GLU A 52 1.650 12.240 -7.091 1.00 0.00 C ATOM 731 OE1 GLU A 52 2.550 12.802 -6.449 1.00 0.00 O ATOM 732 OE2 GLU A 52 0.824 12.835 -7.884 1.00 0.00 O ATOM 0 H GLU A 52 1.194 7.989 -3.555 1.00 0.00 H new ATOM 0 HA GLU A 52 1.101 8.414 -6.246 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.046 10.823 -4.900 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.277 10.167 -5.961 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.814 10.239 -7.880 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.395 10.498 -6.885 1.00 0.00 H new ATOM 738 N TYR A 53 3.816 7.888 -6.287 1.00 0.00 N ATOM 739 CA TYR A 53 4.995 7.040 -6.304 1.00 0.00 C ATOM 740 C TYR A 53 6.032 7.520 -5.287 1.00 0.00 C ATOM 741 O TYR A 53 6.158 8.719 -5.041 1.00 0.00 O ATOM 742 CB TYR A 53 5.583 7.166 -7.711 1.00 0.00 C ATOM 743 CG TYR A 53 4.718 6.538 -8.806 1.00 0.00 C ATOM 744 CD1 TYR A 53 4.653 5.164 -8.931 1.00 0.00 C ATOM 745 CD2 TYR A 53 4.003 7.344 -9.667 1.00 0.00 C ATOM 746 CE1 TYR A 53 3.839 4.574 -9.961 1.00 0.00 C ATOM 747 CE2 TYR A 53 3.189 6.753 -10.698 1.00 0.00 C ATOM 748 CZ TYR A 53 3.147 5.397 -10.794 1.00 0.00 C ATOM 749 OH TYR A 53 2.378 4.839 -11.767 1.00 0.00 O ATOM 0 H TYR A 53 3.745 8.537 -7.071 1.00 0.00 H new ATOM 0 HA TYR A 53 4.733 6.013 -6.049 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.730 8.222 -7.939 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.567 6.697 -7.726 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.213 4.533 -8.256 1.00 0.00 H new ATOM 0 HD2 TYR A 53 4.053 8.418 -9.568 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.779 3.501 -10.070 1.00 0.00 H new ATOM 0 HE2 TYR A 53 2.625 7.373 -11.379 1.00 0.00 H new ATOM 0 HH TYR A 53 1.941 5.547 -12.285 1.00 0.00 H new ATOM 758 N VAL A 54 6.749 6.559 -4.722 1.00 0.00 N ATOM 759 CA VAL A 54 7.770 6.869 -3.735 1.00 0.00 C ATOM 760 C VAL A 54 9.126 6.987 -4.433 1.00 0.00 C ATOM 761 O VAL A 54 9.246 6.687 -5.620 1.00 0.00 O ATOM 762 CB VAL A 54 7.758 5.820 -2.622 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.735 6.483 -1.243 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.581 4.857 -2.789 1.00 0.00 C ATOM 0 H VAL A 54 6.643 5.566 -4.929 1.00 0.00 H new ATOM 0 HA VAL A 54 7.564 7.828 -3.259 1.00 0.00 H new ATOM 0 HB VAL A 54 8.678 5.240 -2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.727 5.715 -0.470 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.621 7.107 -1.125 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.841 7.100 -1.151 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.596 4.121 -1.985 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.646 5.416 -2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.662 4.347 -3.749 1.00 0.00 H new ATOM 774 N ASP A 55 10.115 7.422 -3.666 1.00 0.00 N ATOM 775 CA ASP A 55 11.459 7.584 -4.195 1.00 0.00 C ATOM 776 C ASP A 55 12.301 6.364 -3.815 1.00 0.00 C ATOM 777 O ASP A 55 13.367 6.139 -4.384 1.00 0.00 O ATOM 778 CB ASP A 55 12.135 8.826 -3.614 1.00 0.00 C ATOM 779 CG ASP A 55 13.260 9.411 -4.470 1.00 0.00 C ATOM 780 OD1 ASP A 55 13.009 10.139 -5.442 1.00 0.00 O ATOM 781 OD2 ASP A 55 14.453 9.086 -4.100 1.00 0.00 O ATOM 0 H ASP A 55 10.012 7.668 -2.681 1.00 0.00 H new ATOM 0 HA ASP A 55 11.385 7.689 -5.277 1.00 0.00 H new ATOM 0 HB2 ASP A 55 11.378 9.595 -3.461 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.538 8.576 -2.633 1.00 0.00 H new ATOM 786 N GLN A 56 11.791 5.609 -2.852 1.00 0.00 N ATOM 787 CA GLN A 56 12.483 4.418 -2.389 1.00 0.00 C ATOM 788 C GLN A 56 12.325 3.284 -3.404 1.00 0.00 C ATOM 789 O GLN A 56 11.346 2.541 -3.364 1.00 0.00 O ATOM 790 CB GLN A 56 11.977 3.993 -1.009 1.00 0.00 C ATOM 791 CG GLN A 56 12.947 4.433 0.090 1.00 0.00 C ATOM 792 CD GLN A 56 13.518 3.226 0.835 1.00 0.00 C ATOM 793 OE1 GLN A 56 13.469 2.098 0.371 1.00 0.00 O ATOM 794 NE2 GLN A 56 14.059 3.523 2.013 1.00 0.00 N ATOM 0 H GLN A 56 10.907 5.799 -2.380 1.00 0.00 H new ATOM 0 HA GLN A 56 13.544 4.650 -2.296 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.995 4.429 -0.828 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.856 2.910 -0.980 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.760 5.012 -0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.432 5.088 0.793 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.067 4.489 2.342 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.466 2.785 2.588 1.00 0.00 H new ATOM 801 N ILE A 57 13.306 3.186 -4.290 1.00 0.00 N ATOM 802 CA ILE A 57 13.289 2.155 -5.314 1.00 0.00 C ATOM 803 C ILE A 57 13.884 0.866 -4.742 1.00 0.00 C ATOM 804 O ILE A 57 14.490 0.878 -3.672 1.00 0.00 O ATOM 805 CB ILE A 57 13.991 2.647 -6.581 1.00 0.00 C ATOM 806 CG1 ILE A 57 13.649 4.112 -6.863 1.00 0.00 C ATOM 807 CG2 ILE A 57 13.666 1.744 -7.773 1.00 0.00 C ATOM 808 CD1 ILE A 57 14.468 4.649 -8.038 1.00 0.00 C ATOM 0 H ILE A 57 14.117 3.803 -4.320 1.00 0.00 H new ATOM 0 HA ILE A 57 12.265 1.930 -5.612 1.00 0.00 H new ATOM 0 HB ILE A 57 15.067 2.592 -6.419 1.00 0.00 H new ATOM 0 HG12 ILE A 57 12.586 4.205 -7.083 1.00 0.00 H new ATOM 0 HG13 ILE A 57 13.844 4.712 -5.974 1.00 0.00 H new ATOM 0 HG21 ILE A 57 14.177 2.116 -8.661 1.00 0.00 H new ATOM 0 HG22 ILE A 57 13.999 0.728 -7.561 1.00 0.00 H new ATOM 0 HG23 ILE A 57 12.590 1.744 -7.947 1.00 0.00 H new ATOM 0 HD11 ILE A 57 14.206 5.692 -8.218 1.00 0.00 H new ATOM 0 HD12 ILE A 57 15.530 4.577 -7.804 1.00 0.00 H new ATOM 0 HD13 ILE A 57 14.252 4.062 -8.931 1.00 0.00 H new ATOM 819 N GLU A 58 13.691 -0.216 -5.482 1.00 0.00 N ATOM 820 CA GLU A 58 14.202 -1.510 -5.064 1.00 0.00 C ATOM 821 C GLU A 58 15.729 -1.527 -5.134 1.00 0.00 C ATOM 822 O GLU A 58 16.340 -0.591 -5.647 1.00 0.00 O ATOM 823 CB GLU A 58 13.600 -2.635 -5.909 1.00 0.00 C ATOM 824 CG GLU A 58 13.218 -3.832 -5.036 1.00 0.00 C ATOM 825 CD GLU A 58 14.019 -5.075 -5.427 1.00 0.00 C ATOM 826 OE1 GLU A 58 15.063 -5.356 -4.817 1.00 0.00 O ATOM 827 OE2 GLU A 58 13.523 -5.761 -6.400 1.00 0.00 O ATOM 0 H GLU A 58 13.187 -0.223 -6.369 1.00 0.00 H new ATOM 0 HA GLU A 58 13.905 -1.679 -4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.719 -2.268 -6.435 1.00 0.00 H new ATOM 0 HB3 GLU A 58 14.317 -2.948 -6.668 1.00 0.00 H new ATOM 0 HG2 GLU A 58 13.398 -3.594 -3.988 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.152 -4.035 -5.138 1.00 0.00 H new TER 833 GLU A 58