USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 519 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 -10 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A -12 HIS : no HE2:sc= 1.16 K(o=1.2,f=-3.5!) USER MOD Set 2.1: A 41 ASN : amide:sc= -0.0508 X(o=0.5,f=0.24) USER MOD Set 2.2: A 48 LYS NZ :NH3+ 169:sc= 0.549 (180deg=0.584) USER MOD Single : A 5 THR OG1 : rot -80:sc= -0.0808 USER MOD Single : A 6 CYS SG : rot 180:sc= 0.00701 USER MOD Single : A 9 ASN : amide:sc= -0.188 K(o=-0.19,f=-4.9!) USER MOD Single : A -2 GLN : amide:sc= -3.42 K(o=-3.4,f=-8.4!) USER MOD Single : A -9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.02 F(o=-0.85,f=-0.02) USER MOD Single : A 12 THR OG1 : rot -121:sc= -0.687 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -80:sc= -0.424 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0374! C(o=-0.037!,f=-13!) USER MOD Single : A 23 ASN : amide:sc= -0.0649 X(o=-0.065,f=-0.11) USER MOD Single : A 29 ASN : amide:sc= -8.44! C(o=-8.4!,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 153:sc= -0.145 (180deg=-0.755) USER MOD Single : A 38 HIS :FLIP no HE2:sc= 0.0853 F(o=-1.2,f=0.085) USER MOD Single : A 39 ASN : amide:sc= -0.313 X(o=-0.31,f=0) USER MOD Single : A 45 THR OG1 : rot 129:sc= -0.609 USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -11 HIS : no HD1:sc= -0.504 X(o=-0.5,f=-0.7) USER MOD Single : A -13 HIS : no HD1:sc= -0.0746 X(o=-0.075,f=0) USER MOD Single : A -14 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.061) USER MOD Single : A -15 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A -16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A -18 MET CE :methyl -161:sc= -0.104 (180deg=-0.565) USER MOD Single : A -18 MET N :NH3+ -172:sc= 0 (180deg=-0.0518) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A -18 24.169 12.546 -7.511 1.00 16.77 N ATOM 2 CA MET A -18 24.498 11.309 -8.256 1.00 16.30 C ATOM 3 C MET A -18 23.448 11.038 -9.319 1.00 15.80 C ATOM 4 O MET A -18 22.259 10.951 -9.016 1.00 15.75 O ATOM 5 CB MET A -18 24.582 10.110 -7.306 1.00 16.41 C ATOM 6 CG MET A -18 25.779 10.151 -6.372 1.00 16.85 C ATOM 7 SD MET A -18 27.348 9.991 -7.246 1.00 17.18 S ATOM 8 CE MET A -18 27.223 8.314 -7.868 1.00 17.45 C ATOM 0 H1 MET A -18 24.960 12.793 -6.883 1.00 16.77 H new ATOM 0 H2 MET A -18 24.005 13.323 -8.183 1.00 16.77 H new ATOM 0 H3 MET A -18 23.311 12.392 -6.944 1.00 16.77 H new ATOM 0 HA MET A -18 25.467 11.451 -8.734 1.00 16.30 H new ATOM 0 HB2 MET A -18 23.670 10.065 -6.711 1.00 16.41 H new ATOM 0 HB3 MET A -18 24.624 9.194 -7.895 1.00 16.41 H new ATOM 0 HG2 MET A -18 25.770 11.090 -5.818 1.00 16.85 H new ATOM 0 HG3 MET A -18 25.692 9.348 -5.640 1.00 16.85 H new ATOM 0 HE1 MET A -18 28.216 7.948 -8.129 1.00 17.45 H new ATOM 0 HE2 MET A -18 26.790 7.673 -7.100 1.00 17.45 H new ATOM 0 HE3 MET A -18 26.587 8.301 -8.753 1.00 17.45 H new ATOM 20 N ALA A -17 23.895 10.914 -10.563 1.00 15.58 N ATOM 21 CA ALA A -17 23.000 10.627 -11.677 1.00 15.28 C ATOM 22 C ALA A -17 22.564 9.169 -11.641 1.00 14.65 C ATOM 23 O ALA A -17 21.494 8.807 -12.130 1.00 14.54 O ATOM 24 CB ALA A -17 23.684 10.947 -12.999 1.00 15.75 C ATOM 0 H ALA A -17 24.876 11.008 -10.826 1.00 15.58 H new ATOM 0 HA ALA A -17 22.114 11.255 -11.585 1.00 15.28 H new ATOM 0 HB1 ALA A -17 23.004 10.728 -13.823 1.00 15.75 H new ATOM 0 HB2 ALA A -17 23.954 12.003 -13.023 1.00 15.75 H new ATOM 0 HB3 ALA A -17 24.584 10.340 -13.100 1.00 15.75 H new ATOM 30 N HIS A -16 23.410 8.338 -11.054 1.00 14.40 N ATOM 31 CA HIS A -16 23.110 6.928 -10.881 1.00 13.97 C ATOM 32 C HIS A -16 23.073 6.589 -9.400 1.00 13.40 C ATOM 33 O HIS A -16 24.104 6.306 -8.786 1.00 13.34 O ATOM 34 CB HIS A -16 24.144 6.063 -11.602 1.00 14.30 C ATOM 35 CG HIS A -16 24.089 6.194 -13.091 1.00 14.69 C ATOM 36 ND1 HIS A -16 25.069 6.815 -13.833 1.00 15.06 N ATOM 37 CD2 HIS A -16 23.153 5.784 -13.978 1.00 14.94 C ATOM 38 CE1 HIS A -16 24.734 6.785 -15.109 1.00 15.50 C ATOM 39 NE2 HIS A -16 23.577 6.164 -15.223 1.00 15.44 N ATOM 0 H HIS A -16 24.319 8.621 -10.686 1.00 14.40 H new ATOM 0 HA HIS A -16 22.133 6.721 -11.318 1.00 13.97 H new ATOM 0 HB2 HIS A -16 25.141 6.337 -11.257 1.00 14.30 H new ATOM 0 HB3 HIS A -16 23.988 5.019 -11.330 1.00 14.30 H new ATOM 0 HD2 HIS A -16 22.240 5.255 -13.747 1.00 14.94 H new ATOM 0 HE1 HIS A -16 25.311 7.199 -15.923 1.00 15.50 H new ATOM 0 HE2 HIS A -16 23.079 5.994 -16.097 1.00 15.44 H new ATOM 48 N HIS A -15 21.883 6.649 -8.828 1.00 13.18 N ATOM 49 CA HIS A -15 21.697 6.378 -7.412 1.00 12.80 C ATOM 50 C HIS A -15 20.498 5.459 -7.200 1.00 12.10 C ATOM 51 O HIS A -15 19.349 5.911 -7.172 1.00 12.11 O ATOM 52 CB HIS A -15 21.521 7.691 -6.637 1.00 13.32 C ATOM 53 CG HIS A -15 21.199 7.507 -5.184 1.00 13.69 C ATOM 54 ND1 HIS A -15 19.974 7.831 -4.644 1.00 14.05 N ATOM 55 CD2 HIS A -15 21.944 7.032 -4.157 1.00 13.95 C ATOM 56 CE1 HIS A -15 19.979 7.563 -3.354 1.00 14.50 C ATOM 57 NE2 HIS A -15 21.162 7.077 -3.031 1.00 14.45 N ATOM 0 H HIS A -15 21.025 6.885 -9.326 1.00 13.18 H new ATOM 0 HA HIS A -15 22.585 5.873 -7.032 1.00 12.80 H new ATOM 0 HB2 HIS A -15 22.436 8.277 -6.724 1.00 13.32 H new ATOM 0 HB3 HIS A -15 20.725 8.272 -7.104 1.00 13.32 H new ATOM 0 HD2 HIS A -15 22.964 6.683 -4.214 1.00 13.95 H new ATOM 0 HE1 HIS A -15 19.153 7.716 -2.675 1.00 14.50 H new ATOM 0 HE2 HIS A -15 21.448 6.783 -2.097 1.00 14.45 H new ATOM 66 N HIS A -14 20.778 4.171 -7.068 1.00 11.67 N ATOM 67 CA HIS A -14 19.740 3.174 -6.832 1.00 11.15 C ATOM 68 C HIS A -14 19.054 3.400 -5.486 1.00 10.45 C ATOM 69 O HIS A -14 19.643 3.982 -4.573 1.00 10.24 O ATOM 70 CB HIS A -14 20.327 1.752 -6.896 1.00 11.34 C ATOM 71 CG HIS A -14 21.513 1.525 -5.998 1.00 11.78 C ATOM 72 ND1 HIS A -14 22.775 1.254 -6.477 1.00 12.06 N ATOM 73 CD2 HIS A -14 21.622 1.523 -4.648 1.00 12.20 C ATOM 74 CE1 HIS A -14 23.606 1.094 -5.465 1.00 12.61 C ATOM 75 NE2 HIS A -14 22.932 1.254 -4.344 1.00 12.71 N ATOM 0 H HIS A -14 21.722 3.788 -7.121 1.00 11.67 H new ATOM 0 HA HIS A -14 18.993 3.281 -7.618 1.00 11.15 H new ATOM 0 HB2 HIS A -14 19.546 1.038 -6.633 1.00 11.34 H new ATOM 0 HB3 HIS A -14 20.620 1.540 -7.924 1.00 11.34 H new ATOM 0 HD2 HIS A -14 20.825 1.700 -3.941 1.00 12.20 H new ATOM 0 HE1 HIS A -14 24.660 0.870 -5.542 1.00 12.61 H new ATOM 0 HE2 HIS A -14 23.321 1.188 -3.403 1.00 12.71 H new ATOM 84 N HIS A -13 17.811 2.936 -5.385 1.00 10.29 N ATOM 85 CA HIS A -13 17.022 3.035 -4.156 1.00 9.83 C ATOM 86 C HIS A -13 16.819 4.483 -3.727 1.00 9.17 C ATOM 87 O HIS A -13 17.517 4.993 -2.849 1.00 9.24 O ATOM 88 CB HIS A -13 17.660 2.227 -3.020 1.00 10.33 C ATOM 89 CG HIS A -13 17.525 0.747 -3.194 1.00 10.72 C ATOM 90 ND1 HIS A -13 18.478 -0.153 -2.771 1.00 11.23 N ATOM 91 CD2 HIS A -13 16.533 0.008 -3.745 1.00 10.91 C ATOM 92 CE1 HIS A -13 18.080 -1.378 -3.055 1.00 11.69 C ATOM 93 NE2 HIS A -13 16.904 -1.308 -3.644 1.00 11.52 N ATOM 0 H HIS A -13 17.320 2.480 -6.154 1.00 10.29 H new ATOM 0 HA HIS A -13 16.042 2.611 -4.374 1.00 9.83 H new ATOM 0 HB2 HIS A -13 18.718 2.482 -2.952 1.00 10.33 H new ATOM 0 HB3 HIS A -13 17.201 2.518 -2.075 1.00 10.33 H new ATOM 0 HD2 HIS A -13 15.620 0.385 -4.182 1.00 10.91 H new ATOM 0 HE1 HIS A -13 18.626 -2.285 -2.841 1.00 11.69 H new ATOM 0 HE2 HIS A -13 16.358 -2.104 -3.972 1.00 11.52 H new ATOM 102 N HIS A -12 15.845 5.137 -4.339 1.00 8.78 N ATOM 103 CA HIS A -12 15.544 6.525 -4.022 1.00 8.39 C ATOM 104 C HIS A -12 14.042 6.725 -3.867 1.00 7.80 C ATOM 105 O HIS A -12 13.487 7.732 -4.305 1.00 7.91 O ATOM 106 CB HIS A -12 16.127 7.480 -5.079 1.00 8.72 C ATOM 107 CG HIS A -12 15.750 7.169 -6.502 1.00 8.98 C ATOM 108 ND1 HIS A -12 16.640 6.645 -7.418 1.00 9.31 N ATOM 109 CD2 HIS A -12 14.586 7.344 -7.174 1.00 9.28 C ATOM 110 CE1 HIS A -12 16.040 6.513 -8.585 1.00 9.77 C ATOM 111 NE2 HIS A -12 14.795 6.928 -8.465 1.00 9.76 N ATOM 0 H HIS A -12 15.248 4.729 -5.059 1.00 8.78 H new ATOM 0 HA HIS A -12 16.019 6.764 -3.070 1.00 8.39 H new ATOM 0 HB2 HIS A -12 15.802 8.494 -4.847 1.00 8.72 H new ATOM 0 HB3 HIS A -12 17.214 7.467 -4.997 1.00 8.72 H new ATOM 0 HD1 HIS A -12 17.610 6.398 -7.223 1.00 9.31 H new ATOM 0 HD2 HIS A -12 13.665 7.738 -6.769 1.00 9.28 H new ATOM 0 HE1 HIS A -12 16.493 6.129 -9.487 1.00 9.77 H new ATOM 120 N HIS A -11 13.399 5.747 -3.229 1.00 7.48 N ATOM 121 CA HIS A -11 11.958 5.776 -2.982 1.00 7.19 C ATOM 122 C HIS A -11 11.202 5.846 -4.304 1.00 6.46 C ATOM 123 O HIS A -11 10.508 6.823 -4.591 1.00 6.49 O ATOM 124 CB HIS A -11 11.577 6.954 -2.072 1.00 7.84 C ATOM 125 CG HIS A -11 12.330 6.984 -0.774 1.00 8.37 C ATOM 126 ND1 HIS A -11 12.980 8.105 -0.309 1.00 8.98 N ATOM 127 CD2 HIS A -11 12.533 6.024 0.160 1.00 8.69 C ATOM 128 CE1 HIS A -11 13.550 7.834 0.850 1.00 9.59 C ATOM 129 NE2 HIS A -11 13.295 6.577 1.160 1.00 9.44 N ATOM 0 H HIS A -11 13.863 4.913 -2.869 1.00 7.48 H new ATOM 0 HA HIS A -11 11.678 4.857 -2.467 1.00 7.19 H new ATOM 0 HB2 HIS A -11 11.756 7.887 -2.607 1.00 7.84 H new ATOM 0 HB3 HIS A -11 10.509 6.907 -1.861 1.00 7.84 H new ATOM 0 HD2 HIS A -11 12.163 5.010 0.125 1.00 8.69 H new ATOM 0 HE1 HIS A -11 14.128 8.525 1.445 1.00 9.59 H new ATOM 0 HE2 HIS A -11 13.611 6.096 2.002 1.00 9.44 H new ATOM 138 N SER A -10 11.350 4.800 -5.104 1.00 6.16 N ATOM 139 CA SER A -10 10.809 4.785 -6.451 1.00 5.80 C ATOM 140 C SER A -10 9.422 4.145 -6.500 1.00 5.14 C ATOM 141 O SER A -10 8.425 4.829 -6.730 1.00 5.44 O ATOM 142 CB SER A -10 11.765 4.036 -7.377 1.00 6.45 C ATOM 143 OG SER A -10 13.094 4.512 -7.230 1.00 7.05 O ATOM 0 H SER A -10 11.843 3.947 -4.840 1.00 6.16 H new ATOM 0 HA SER A -10 10.704 5.818 -6.784 1.00 5.80 H new ATOM 0 HB2 SER A -10 11.731 2.969 -7.155 1.00 6.45 H new ATOM 0 HB3 SER A -10 11.444 4.157 -8.412 1.00 6.45 H new ATOM 0 HG SER A -10 13.687 4.016 -7.832 1.00 7.05 H new ATOM 149 N SER A -9 9.358 2.836 -6.288 1.00 4.65 N ATOM 150 CA SER A -9 8.098 2.115 -6.396 1.00 4.40 C ATOM 151 C SER A -9 8.050 0.925 -5.443 1.00 3.47 C ATOM 152 O SER A -9 7.317 -0.036 -5.674 1.00 3.79 O ATOM 153 CB SER A -9 7.895 1.648 -7.840 1.00 5.30 C ATOM 154 OG SER A -9 9.067 1.022 -8.343 1.00 6.01 O ATOM 0 H SER A -9 10.160 2.256 -6.042 1.00 4.65 H new ATOM 0 HA SER A -9 7.292 2.793 -6.115 1.00 4.40 H new ATOM 0 HB2 SER A -9 7.058 0.951 -7.886 1.00 5.30 H new ATOM 0 HB3 SER A -9 7.635 2.500 -8.468 1.00 5.30 H new ATOM 0 HG SER A -9 8.912 0.731 -9.266 1.00 6.01 H new ATOM 160 N GLY A -8 8.826 0.992 -4.372 1.00 2.88 N ATOM 161 CA GLY A -8 8.841 -0.088 -3.409 1.00 2.53 C ATOM 162 C GLY A -8 7.870 0.159 -2.276 1.00 2.03 C ATOM 163 O GLY A -8 6.933 0.950 -2.416 1.00 2.46 O ATOM 0 H GLY A -8 9.444 1.773 -4.153 1.00 2.88 H new ATOM 0 HA2 GLY A -8 8.588 -1.024 -3.908 1.00 2.53 H new ATOM 0 HA3 GLY A -8 9.848 -0.203 -3.007 1.00 2.53 H new ATOM 167 N LEU A -7 8.080 -0.508 -1.154 1.00 1.44 N ATOM 168 CA LEU A -7 7.259 -0.273 0.022 1.00 1.02 C ATOM 169 C LEU A -7 7.909 0.837 0.840 1.00 1.01 C ATOM 170 O LEU A -7 8.466 0.601 1.915 1.00 1.40 O ATOM 171 CB LEU A -7 7.086 -1.541 0.882 1.00 0.97 C ATOM 172 CG LEU A -7 6.610 -2.816 0.162 1.00 1.54 C ATOM 173 CD1 LEU A -7 5.424 -2.526 -0.743 1.00 2.25 C ATOM 174 CD2 LEU A -7 7.744 -3.466 -0.620 1.00 2.06 C ATOM 0 H LEU A -7 8.807 -1.213 -1.032 1.00 1.44 H new ATOM 0 HA LEU A -7 6.260 0.018 -0.302 1.00 1.02 H new ATOM 0 HB2 LEU A -7 8.041 -1.759 1.360 1.00 0.97 H new ATOM 0 HB3 LEU A -7 6.375 -1.316 1.677 1.00 0.97 H new ATOM 0 HG LEU A -7 6.284 -3.522 0.926 1.00 1.54 H new ATOM 0 HD11 LEU A -7 5.110 -3.445 -1.238 1.00 2.25 H new ATOM 0 HD12 LEU A -7 4.599 -2.135 -0.148 1.00 2.25 H new ATOM 0 HD13 LEU A -7 5.711 -1.790 -1.494 1.00 2.25 H new ATOM 0 HD21 LEU A -7 7.376 -4.364 -1.117 1.00 2.06 H new ATOM 0 HD22 LEU A -7 8.119 -2.766 -1.367 1.00 2.06 H new ATOM 0 HD23 LEU A -7 8.550 -3.734 0.063 1.00 2.06 H new ATOM 186 N GLU A -6 7.847 2.052 0.310 1.00 1.01 N ATOM 187 CA GLU A -6 8.625 3.157 0.845 1.00 1.15 C ATOM 188 C GLU A -6 7.748 4.362 1.183 1.00 1.03 C ATOM 189 O GLU A -6 7.832 5.413 0.546 1.00 1.77 O ATOM 190 CB GLU A -6 9.699 3.544 -0.171 1.00 1.65 C ATOM 191 CG GLU A -6 10.546 2.361 -0.619 1.00 2.27 C ATOM 192 CD GLU A -6 11.545 2.719 -1.692 1.00 2.92 C ATOM 193 OE1 GLU A -6 12.685 3.099 -1.350 1.00 3.35 O ATOM 194 OE2 GLU A -6 11.194 2.629 -2.887 1.00 3.44 O ATOM 0 H GLU A -6 7.264 2.295 -0.491 1.00 1.01 H new ATOM 0 HA GLU A -6 9.091 2.834 1.776 1.00 1.15 H new ATOM 0 HB2 GLU A -6 9.222 3.993 -1.042 1.00 1.65 H new ATOM 0 HB3 GLU A -6 10.347 4.304 0.265 1.00 1.65 H new ATOM 0 HG2 GLU A -6 11.077 1.955 0.242 1.00 2.27 H new ATOM 0 HG3 GLU A -6 9.891 1.573 -0.990 1.00 2.27 H new ATOM 201 N VAL A -5 6.901 4.195 2.187 1.00 0.68 N ATOM 202 CA VAL A -5 6.081 5.285 2.710 1.00 0.59 C ATOM 203 C VAL A -5 6.562 5.634 4.126 1.00 0.89 C ATOM 204 O VAL A -5 6.344 4.885 5.078 1.00 1.67 O ATOM 205 CB VAL A -5 4.578 4.894 2.709 1.00 0.46 C ATOM 206 CG1 VAL A -5 4.376 3.590 3.446 1.00 0.71 C ATOM 207 CG2 VAL A -5 3.700 5.987 3.292 1.00 0.85 C ATOM 0 H VAL A -5 6.760 3.304 2.663 1.00 0.68 H new ATOM 0 HA VAL A -5 6.187 6.161 2.070 1.00 0.59 H new ATOM 0 HB VAL A -5 4.273 4.764 1.670 1.00 0.46 H new ATOM 0 HG11 VAL A -5 3.318 3.328 3.438 1.00 0.71 H new ATOM 0 HG12 VAL A -5 4.949 2.803 2.956 1.00 0.71 H new ATOM 0 HG13 VAL A -5 4.715 3.698 4.476 1.00 0.71 H new ATOM 0 HG21 VAL A -5 2.658 5.667 3.270 1.00 0.85 H new ATOM 0 HG22 VAL A -5 3.998 6.182 4.322 1.00 0.85 H new ATOM 0 HG23 VAL A -5 3.813 6.897 2.703 1.00 0.85 H new ATOM 217 N LEU A -4 7.242 6.760 4.261 1.00 0.83 N ATOM 218 CA LEU A -4 7.942 7.075 5.503 1.00 1.12 C ATOM 219 C LEU A -4 7.086 7.912 6.454 1.00 1.15 C ATOM 220 O LEU A -4 7.562 8.899 7.017 1.00 1.67 O ATOM 221 CB LEU A -4 9.254 7.806 5.194 1.00 1.58 C ATOM 222 CG LEU A -4 10.225 7.049 4.284 1.00 2.31 C ATOM 223 CD1 LEU A -4 11.462 7.887 4.013 1.00 3.12 C ATOM 224 CD2 LEU A -4 10.612 5.714 4.903 1.00 2.85 C ATOM 0 H LEU A -4 7.326 7.470 3.533 1.00 0.83 H new ATOM 0 HA LEU A -4 8.156 6.132 6.005 1.00 1.12 H new ATOM 0 HB2 LEU A -4 9.017 8.763 4.729 1.00 1.58 H new ATOM 0 HB3 LEU A -4 9.759 8.025 6.135 1.00 1.58 H new ATOM 0 HG LEU A -4 9.724 6.854 3.336 1.00 2.31 H new ATOM 0 HD11 LEU A -4 12.141 7.334 3.365 1.00 3.12 H new ATOM 0 HD12 LEU A -4 11.171 8.817 3.525 1.00 3.12 H new ATOM 0 HD13 LEU A -4 11.962 8.112 4.955 1.00 3.12 H new ATOM 0 HD21 LEU A -4 11.302 5.192 4.240 1.00 2.85 H new ATOM 0 HD22 LEU A -4 11.093 5.885 5.866 1.00 2.85 H new ATOM 0 HD23 LEU A -4 9.718 5.107 5.047 1.00 2.85 H new ATOM 236 N PHE A -3 5.828 7.512 6.628 1.00 1.03 N ATOM 237 CA PHE A -3 4.919 8.186 7.558 1.00 1.19 C ATOM 238 C PHE A -3 3.575 7.464 7.619 1.00 1.23 C ATOM 239 O PHE A -3 3.358 6.505 6.878 1.00 2.17 O ATOM 240 CB PHE A -3 4.715 9.666 7.181 1.00 1.32 C ATOM 241 CG PHE A -3 4.071 9.906 5.839 1.00 1.09 C ATOM 242 CD1 PHE A -3 4.720 9.561 4.664 1.00 1.05 C ATOM 243 CD2 PHE A -3 2.824 10.503 5.759 1.00 1.27 C ATOM 244 CE1 PHE A -3 4.137 9.805 3.437 1.00 1.10 C ATOM 245 CE2 PHE A -3 2.235 10.747 4.534 1.00 1.30 C ATOM 246 CZ PHE A -3 2.894 10.399 3.371 1.00 1.15 C ATOM 0 H PHE A -3 5.412 6.721 6.136 1.00 1.03 H new ATOM 0 HA PHE A -3 5.380 8.154 8.545 1.00 1.19 H new ATOM 0 HB2 PHE A -3 4.103 10.138 7.949 1.00 1.32 H new ATOM 0 HB3 PHE A -3 5.684 10.164 7.195 1.00 1.32 H new ATOM 0 HD1 PHE A -3 5.694 9.096 4.709 1.00 1.05 H new ATOM 0 HD2 PHE A -3 2.306 10.781 6.665 1.00 1.27 H new ATOM 0 HE1 PHE A -3 4.654 9.531 2.529 1.00 1.10 H new ATOM 0 HE2 PHE A -3 1.260 11.209 4.485 1.00 1.30 H new ATOM 0 HZ PHE A -3 2.437 10.592 2.412 1.00 1.15 H new ATOM 256 N GLN A -2 2.699 7.949 8.508 1.00 0.89 N ATOM 257 CA GLN A -2 1.356 7.395 8.761 1.00 0.86 C ATOM 258 C GLN A -2 1.365 6.353 9.887 1.00 1.00 C ATOM 259 O GLN A -2 0.898 6.643 10.991 1.00 1.69 O ATOM 260 CB GLN A -2 0.679 6.836 7.494 1.00 1.18 C ATOM 261 CG GLN A -2 -0.645 6.119 7.760 1.00 1.89 C ATOM 262 CD GLN A -2 -1.712 7.012 8.380 1.00 2.22 C ATOM 263 OE1 GLN A -2 -1.416 7.963 9.102 1.00 2.74 O ATOM 264 NE2 GLN A -2 -2.969 6.705 8.104 1.00 2.71 N ATOM 0 H GLN A -2 2.908 8.761 9.089 1.00 0.89 H new ATOM 0 HA GLN A -2 0.751 8.240 9.090 1.00 0.86 H new ATOM 0 HB2 GLN A -2 0.503 7.656 6.797 1.00 1.18 H new ATOM 0 HB3 GLN A -2 1.363 6.143 7.005 1.00 1.18 H new ATOM 0 HG2 GLN A -2 -1.023 5.714 6.821 1.00 1.89 H new ATOM 0 HG3 GLN A -2 -0.463 5.272 8.422 1.00 1.89 H new ATOM 0 HE21 GLN A -2 -3.179 5.909 7.501 1.00 2.71 H new ATOM 0 HE22 GLN A -2 -3.728 7.264 8.494 1.00 2.71 H new ATOM 273 N GLY A -1 1.887 5.156 9.639 1.00 0.85 N ATOM 274 CA GLY A -1 1.816 4.124 10.661 1.00 1.20 C ATOM 275 C GLY A -1 2.680 2.908 10.376 1.00 0.93 C ATOM 276 O GLY A -1 3.539 2.942 9.498 1.00 1.43 O ATOM 0 H GLY A -1 2.348 4.884 8.771 1.00 0.85 H new ATOM 0 HA2 GLY A -1 2.116 4.553 11.617 1.00 1.20 H new ATOM 0 HA3 GLY A -1 0.780 3.803 10.767 1.00 1.20 H new ATOM 280 N PRO A 0 2.459 1.812 11.119 1.00 0.95 N ATOM 281 CA PRO A 0 3.248 0.587 11.017 1.00 1.19 C ATOM 282 C PRO A 0 2.629 -0.442 10.063 1.00 1.08 C ATOM 283 O PRO A 0 2.101 -0.083 9.009 1.00 1.62 O ATOM 284 CB PRO A 0 3.208 0.092 12.462 1.00 1.86 C ATOM 285 CG PRO A 0 1.849 0.477 12.955 1.00 2.08 C ATOM 286 CD PRO A 0 1.412 1.679 12.147 1.00 1.60 C ATOM 0 HA PRO A 0 4.247 0.748 10.612 1.00 1.19 H new ATOM 0 HB2 PRO A 0 3.359 -0.986 12.516 1.00 1.86 H new ATOM 0 HB3 PRO A 0 3.993 0.554 13.061 1.00 1.86 H new ATOM 0 HG2 PRO A 0 1.146 -0.347 12.832 1.00 2.08 H new ATOM 0 HG3 PRO A 0 1.877 0.716 14.018 1.00 2.08 H new ATOM 0 HD2 PRO A 0 0.430 1.525 11.700 1.00 1.60 H new ATOM 0 HD3 PRO A 0 1.343 2.574 12.766 1.00 1.60 H new ATOM 294 N ARG A 1 2.720 -1.721 10.428 1.00 1.01 N ATOM 295 CA ARG A 1 2.124 -2.798 9.645 1.00 1.19 C ATOM 296 C ARG A 1 1.031 -3.497 10.454 1.00 0.86 C ATOM 297 O ARG A 1 0.639 -3.018 11.515 1.00 1.02 O ATOM 298 CB ARG A 1 3.200 -3.806 9.233 1.00 1.95 C ATOM 299 CG ARG A 1 3.876 -4.493 10.409 1.00 2.38 C ATOM 300 CD ARG A 1 4.990 -5.418 9.950 1.00 3.12 C ATOM 301 NE ARG A 1 6.034 -4.695 9.229 1.00 3.69 N ATOM 302 CZ ARG A 1 7.171 -5.244 8.812 1.00 4.54 C ATOM 303 NH1 ARG A 1 7.418 -6.530 9.041 1.00 4.90 N ATOM 304 NH2 ARG A 1 8.059 -4.505 8.157 1.00 5.35 N ATOM 0 H ARG A 1 3.205 -2.036 11.268 1.00 1.01 H new ATOM 0 HA ARG A 1 1.677 -2.372 8.747 1.00 1.19 H new ATOM 0 HB2 ARG A 1 2.749 -4.563 8.591 1.00 1.95 H new ATOM 0 HB3 ARG A 1 3.957 -3.294 8.639 1.00 1.95 H new ATOM 0 HG2 ARG A 1 4.282 -3.741 11.086 1.00 2.38 H new ATOM 0 HG3 ARG A 1 3.137 -5.063 10.972 1.00 2.38 H new ATOM 0 HD2 ARG A 1 5.426 -5.919 10.815 1.00 3.12 H new ATOM 0 HD3 ARG A 1 4.576 -6.195 9.307 1.00 3.12 H new ATOM 0 HE ARG A 1 5.881 -3.706 9.033 1.00 3.69 H new ATOM 0 HH11 ARG A 1 6.734 -7.100 9.538 1.00 4.90 H new ATOM 0 HH12 ARG A 1 8.292 -6.947 8.719 1.00 4.90 H new ATOM 0 HH21 ARG A 1 7.868 -3.520 7.975 1.00 5.35 H new ATOM 0 HH22 ARG A 1 8.932 -4.923 7.836 1.00 5.35 H new ATOM 318 N ARG A 2 0.550 -4.633 9.955 1.00 0.78 N ATOM 319 CA ARG A 2 -0.518 -5.376 10.626 1.00 0.56 C ATOM 320 C ARG A 2 -0.401 -6.873 10.300 1.00 0.65 C ATOM 321 O ARG A 2 -1.338 -7.649 10.492 1.00 1.49 O ATOM 322 CB ARG A 2 -1.901 -4.826 10.224 1.00 0.50 C ATOM 323 CG ARG A 2 -3.020 -5.260 11.139 1.00 0.88 C ATOM 324 CD ARG A 2 -4.335 -4.590 10.776 1.00 1.32 C ATOM 325 NE ARG A 2 -4.274 -3.136 10.923 1.00 1.72 N ATOM 326 CZ ARG A 2 -5.332 -2.370 11.184 1.00 2.37 C ATOM 327 NH1 ARG A 2 -6.535 -2.914 11.316 1.00 2.94 N ATOM 328 NH2 ARG A 2 -5.185 -1.058 11.306 1.00 2.90 N ATOM 0 H ARG A 2 0.881 -5.060 9.090 1.00 0.78 H new ATOM 0 HA ARG A 2 -0.412 -5.249 11.703 1.00 0.56 H new ATOM 0 HB2 ARG A 2 -1.858 -3.737 10.210 1.00 0.50 H new ATOM 0 HB3 ARG A 2 -2.129 -5.150 9.208 1.00 0.50 H new ATOM 0 HG2 ARG A 2 -3.136 -6.342 11.084 1.00 0.88 H new ATOM 0 HG3 ARG A 2 -2.761 -5.019 12.170 1.00 0.88 H new ATOM 0 HD2 ARG A 2 -4.596 -4.839 9.747 1.00 1.32 H new ATOM 0 HD3 ARG A 2 -5.129 -4.984 11.410 1.00 1.32 H new ATOM 0 HE ARG A 2 -3.367 -2.681 10.819 1.00 1.72 H new ATOM 0 HH11 ARG A 2 -6.652 -3.922 11.218 1.00 2.94 H new ATOM 0 HH12 ARG A 2 -7.342 -2.324 11.516 1.00 2.94 H new ATOM 0 HH21 ARG A 2 -4.262 -0.636 11.200 1.00 2.90 H new ATOM 0 HH22 ARG A 2 -5.995 -0.471 11.506 1.00 2.90 H new ATOM 342 N ALA A 3 0.776 -7.254 9.800 1.00 0.64 N ATOM 343 CA ALA A 3 1.124 -8.657 9.515 1.00 0.58 C ATOM 344 C ALA A 3 0.264 -9.291 8.411 1.00 0.60 C ATOM 345 O ALA A 3 0.493 -9.047 7.223 1.00 1.09 O ATOM 346 CB ALA A 3 1.071 -9.494 10.789 1.00 0.69 C ATOM 0 H ALA A 3 1.524 -6.597 9.578 1.00 0.64 H new ATOM 0 HA ALA A 3 2.145 -8.646 9.134 1.00 0.58 H new ATOM 0 HB1 ALA A 3 1.331 -10.527 10.557 1.00 0.69 H new ATOM 0 HB2 ALA A 3 1.779 -9.096 11.516 1.00 0.69 H new ATOM 0 HB3 ALA A 3 0.065 -9.458 11.206 1.00 0.69 H new ATOM 352 N GLY A 4 -0.727 -10.085 8.803 1.00 0.44 N ATOM 353 CA GLY A 4 -1.483 -10.880 7.846 1.00 0.52 C ATOM 354 C GLY A 4 -2.900 -10.362 7.635 1.00 0.39 C ATOM 355 O GLY A 4 -3.863 -11.038 7.994 1.00 0.54 O ATOM 0 H GLY A 4 -1.023 -10.194 9.773 1.00 0.44 H new ATOM 0 HA2 GLY A 4 -0.958 -10.886 6.891 1.00 0.52 H new ATOM 0 HA3 GLY A 4 -1.527 -11.912 8.193 1.00 0.52 H new ATOM 359 N THR A 5 -3.043 -9.167 7.074 1.00 0.26 N ATOM 360 CA THR A 5 -4.358 -8.574 6.868 1.00 0.18 C ATOM 361 C THR A 5 -4.710 -8.540 5.378 1.00 0.14 C ATOM 362 O THR A 5 -4.012 -9.145 4.572 1.00 0.15 O ATOM 363 CB THR A 5 -4.364 -7.150 7.459 1.00 0.25 C ATOM 364 OG1 THR A 5 -3.494 -7.123 8.595 1.00 0.38 O ATOM 365 CG2 THR A 5 -5.765 -6.726 7.905 1.00 0.34 C ATOM 0 H THR A 5 -2.265 -8.590 6.754 1.00 0.26 H new ATOM 0 HA THR A 5 -5.110 -9.180 7.372 1.00 0.18 H new ATOM 0 HB THR A 5 -4.029 -6.459 6.686 1.00 0.25 H new ATOM 0 HG1 THR A 5 -3.959 -7.497 9.372 1.00 0.38 H new ATOM 0 HG21 THR A 5 -5.726 -5.717 8.316 1.00 0.34 H new ATOM 0 HG22 THR A 5 -6.440 -6.744 7.050 1.00 0.34 H new ATOM 0 HG23 THR A 5 -6.128 -7.415 8.668 1.00 0.34 H new ATOM 373 N CYS A 6 -5.809 -7.874 5.024 1.00 0.15 N ATOM 374 CA CYS A 6 -6.181 -7.660 3.625 1.00 0.14 C ATOM 375 C CYS A 6 -6.379 -6.178 3.336 1.00 0.13 C ATOM 376 O CYS A 6 -6.764 -5.417 4.222 1.00 0.15 O ATOM 377 CB CYS A 6 -7.456 -8.426 3.315 1.00 0.17 C ATOM 378 SG CYS A 6 -8.808 -8.120 4.475 1.00 0.86 S ATOM 0 H CYS A 6 -6.463 -7.470 5.694 1.00 0.15 H new ATOM 0 HA CYS A 6 -5.374 -8.025 2.990 1.00 0.14 H new ATOM 0 HB2 CYS A 6 -7.788 -8.164 2.311 1.00 0.17 H new ATOM 0 HB3 CYS A 6 -7.233 -9.493 3.309 1.00 0.17 H new ATOM 0 HG CYS A 6 -9.848 -8.816 4.123 1.00 0.86 H new ATOM 384 N CYS A 7 -6.113 -5.765 2.094 1.00 0.12 N ATOM 385 CA CYS A 7 -6.168 -4.344 1.762 1.00 0.11 C ATOM 386 C CYS A 7 -7.614 -3.872 1.552 1.00 0.10 C ATOM 387 O CYS A 7 -8.362 -4.484 0.790 1.00 0.10 O ATOM 388 CB CYS A 7 -5.322 -4.010 0.511 1.00 0.14 C ATOM 389 SG CYS A 7 -5.328 -2.239 0.131 1.00 0.21 S ATOM 0 H CYS A 7 -5.863 -6.380 1.320 1.00 0.12 H new ATOM 0 HA CYS A 7 -5.745 -3.811 2.613 1.00 0.11 H new ATOM 0 HB2 CYS A 7 -4.296 -4.342 0.670 1.00 0.14 H new ATOM 0 HB3 CYS A 7 -5.708 -4.564 -0.345 1.00 0.14 H new ATOM 394 N ALA A 8 -7.984 -2.769 2.227 1.00 0.13 N ATOM 395 CA ALA A 8 -9.275 -2.077 2.042 1.00 0.17 C ATOM 396 C ALA A 8 -9.430 -1.485 0.636 1.00 0.21 C ATOM 397 O ALA A 8 -10.147 -0.505 0.434 1.00 0.31 O ATOM 398 CB ALA A 8 -9.431 -0.971 3.080 1.00 0.18 C ATOM 0 H ALA A 8 -7.388 -2.326 2.926 1.00 0.13 H new ATOM 0 HA ALA A 8 -10.057 -2.826 2.171 1.00 0.17 H new ATOM 0 HB1 ALA A 8 -10.387 -0.467 2.934 1.00 0.18 H new ATOM 0 HB2 ALA A 8 -9.398 -1.403 4.080 1.00 0.18 H new ATOM 0 HB3 ALA A 8 -8.621 -0.251 2.969 1.00 0.18 H new ATOM 404 N ASN A 9 -8.735 -2.074 -0.318 1.00 0.18 N ATOM 405 CA ASN A 9 -8.736 -1.614 -1.699 1.00 0.23 C ATOM 406 C ASN A 9 -8.366 -2.746 -2.655 1.00 0.24 C ATOM 407 O ASN A 9 -8.998 -2.909 -3.695 1.00 0.32 O ATOM 408 CB ASN A 9 -7.773 -0.431 -1.875 1.00 0.26 C ATOM 409 CG ASN A 9 -7.647 0.025 -3.328 1.00 0.38 C ATOM 410 OD1 ASN A 9 -8.483 0.773 -3.834 1.00 0.53 O ATOM 411 ND2 ASN A 9 -6.573 -0.391 -3.990 1.00 0.57 N ATOM 0 H ASN A 9 -8.148 -2.893 -0.158 1.00 0.18 H new ATOM 0 HA ASN A 9 -9.745 -1.281 -1.940 1.00 0.23 H new ATOM 0 HB2 ASN A 9 -8.118 0.405 -1.266 1.00 0.26 H new ATOM 0 HB3 ASN A 9 -6.788 -0.712 -1.502 1.00 0.26 H new ATOM 0 HD21 ASN A 9 -6.419 -0.090 -4.952 1.00 0.57 H new ATOM 0 HD22 ASN A 9 -5.902 -1.011 -3.536 1.00 0.57 H new ATOM 418 N CYS A 10 -7.354 -3.541 -2.300 1.00 0.21 N ATOM 419 CA CYS A 10 -6.862 -4.566 -3.214 1.00 0.28 C ATOM 420 C CYS A 10 -7.131 -5.990 -2.707 1.00 0.22 C ATOM 421 O CYS A 10 -6.929 -6.957 -3.438 1.00 0.31 O ATOM 422 CB CYS A 10 -5.357 -4.377 -3.454 1.00 0.52 C ATOM 423 SG CYS A 10 -4.851 -2.663 -3.653 1.00 0.76 S ATOM 0 H CYS A 10 -6.869 -3.495 -1.404 1.00 0.21 H new ATOM 0 HA CYS A 10 -7.408 -4.447 -4.150 1.00 0.28 H new ATOM 0 HB2 CYS A 10 -4.810 -4.811 -2.617 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -5.070 -4.935 -4.346 1.00 0.52 H new ATOM 428 N GLN A 11 -7.621 -6.103 -1.466 1.00 0.18 N ATOM 429 CA GLN A 11 -7.718 -7.380 -0.737 1.00 0.21 C ATOM 430 C GLN A 11 -6.489 -8.291 -0.887 1.00 0.26 C ATOM 431 O GLN A 11 -6.571 -9.493 -0.627 1.00 0.34 O ATOM 432 CB GLN A 11 -8.996 -8.141 -1.098 1.00 0.24 C ATOM 433 CG GLN A 11 -10.141 -7.861 -0.128 1.00 0.74 C ATOM 434 CD GLN A 11 -11.337 -8.792 -0.275 1.00 1.26 C ATOM 435 OE1 GLN A 11 -11.100 -10.064 -0.572 1.00 1.77 O flip ATOM 436 NE2 GLN A 11 -12.475 -8.375 -0.062 1.00 1.90 N flip ATOM 0 H GLN A 11 -7.965 -5.305 -0.932 1.00 0.18 H new ATOM 0 HA GLN A 11 -7.757 -7.096 0.315 1.00 0.21 H new ATOM 0 HB2 GLN A 11 -9.305 -7.867 -2.107 1.00 0.24 H new ATOM 0 HB3 GLN A 11 -8.787 -9.211 -1.108 1.00 0.24 H new ATOM 0 HG2 GLN A 11 -9.763 -7.935 0.892 1.00 0.74 H new ATOM 0 HG3 GLN A 11 -10.477 -6.834 -0.270 1.00 0.74 H new ATOM 0 HE21 GLN A 11 -12.624 -7.392 0.164 1.00 1.90 H new ATOM 0 HE22 GLN A 11 -13.269 -9.013 -0.111 1.00 1.90 H new ATOM 445 N THR A 12 -5.360 -7.724 -1.298 1.00 0.25 N ATOM 446 CA THR A 12 -4.102 -8.437 -1.276 1.00 0.26 C ATOM 447 C THR A 12 -3.724 -8.727 0.159 1.00 0.21 C ATOM 448 O THR A 12 -4.104 -7.993 1.075 1.00 0.19 O ATOM 449 CB THR A 12 -2.952 -7.647 -1.956 1.00 0.28 C ATOM 450 OG1 THR A 12 -1.833 -8.515 -2.169 1.00 0.33 O ATOM 451 CG2 THR A 12 -2.496 -6.465 -1.101 1.00 0.24 C ATOM 0 H THR A 12 -5.297 -6.769 -1.650 1.00 0.25 H new ATOM 0 HA THR A 12 -4.240 -9.359 -1.840 1.00 0.26 H new ATOM 0 HB THR A 12 -3.330 -7.265 -2.904 1.00 0.28 H new ATOM 0 HG1 THR A 12 -1.048 -8.157 -1.703 1.00 0.33 H new ATOM 0 HG21 THR A 12 -1.690 -5.937 -1.611 1.00 0.24 H new ATOM 0 HG22 THR A 12 -3.333 -5.785 -0.944 1.00 0.24 H new ATOM 0 HG23 THR A 12 -2.139 -6.829 -0.138 1.00 0.24 H new ATOM 459 N THR A 13 -3.010 -9.804 0.345 1.00 0.22 N ATOM 460 CA THR A 13 -2.539 -10.185 1.657 1.00 0.23 C ATOM 461 C THR A 13 -1.049 -10.472 1.602 1.00 0.26 C ATOM 462 O THR A 13 -0.485 -11.128 2.475 1.00 0.42 O ATOM 463 CB THR A 13 -3.316 -11.400 2.194 1.00 0.28 C ATOM 464 OG1 THR A 13 -3.257 -12.479 1.250 1.00 0.33 O ATOM 465 CG2 THR A 13 -4.767 -11.017 2.446 1.00 0.28 C ATOM 0 H THR A 13 -2.737 -10.442 -0.402 1.00 0.22 H new ATOM 0 HA THR A 13 -2.713 -9.358 2.345 1.00 0.23 H new ATOM 0 HB THR A 13 -2.862 -11.722 3.131 1.00 0.28 H new ATOM 0 HG1 THR A 13 -3.753 -13.248 1.601 1.00 0.33 H new ATOM 0 HG21 THR A 13 -5.311 -11.882 2.826 1.00 0.28 H new ATOM 0 HG22 THR A 13 -4.809 -10.211 3.179 1.00 0.28 H new ATOM 0 HG23 THR A 13 -5.222 -10.683 1.514 1.00 0.28 H new ATOM 473 N THR A 14 -0.420 -9.947 0.560 1.00 0.22 N ATOM 474 CA THR A 14 1.020 -10.066 0.401 1.00 0.26 C ATOM 475 C THR A 14 1.655 -8.680 0.506 1.00 0.23 C ATOM 476 O THR A 14 2.307 -8.177 -0.412 1.00 0.36 O ATOM 477 CB THR A 14 1.444 -10.799 -0.914 1.00 0.38 C ATOM 478 OG1 THR A 14 2.863 -10.996 -0.923 1.00 1.26 O ATOM 479 CG2 THR A 14 1.045 -10.055 -2.190 1.00 1.04 C ATOM 0 H THR A 14 -0.886 -9.434 -0.188 1.00 0.22 H new ATOM 0 HA THR A 14 1.390 -10.699 1.207 1.00 0.26 H new ATOM 0 HB THR A 14 0.911 -11.750 -0.915 1.00 0.38 H new ATOM 0 HG1 THR A 14 3.124 -11.457 -1.748 1.00 1.26 H new ATOM 0 HG21 THR A 14 1.372 -10.624 -3.060 1.00 1.04 H new ATOM 0 HG22 THR A 14 -0.038 -9.938 -2.219 1.00 1.04 H new ATOM 0 HG23 THR A 14 1.516 -9.072 -2.201 1.00 1.04 H new ATOM 487 N THR A 15 1.478 -8.079 1.668 1.00 0.17 N ATOM 488 CA THR A 15 1.922 -6.708 1.896 1.00 0.17 C ATOM 489 C THR A 15 2.553 -6.581 3.277 1.00 0.20 C ATOM 490 O THR A 15 1.975 -7.003 4.276 1.00 0.26 O ATOM 491 CB THR A 15 0.787 -5.660 1.732 1.00 0.20 C ATOM 492 OG1 THR A 15 0.112 -5.857 0.485 1.00 0.40 O ATOM 493 CG2 THR A 15 1.376 -4.264 1.767 1.00 0.29 C ATOM 0 H THR A 15 1.029 -8.516 2.473 1.00 0.17 H new ATOM 0 HA THR A 15 2.663 -6.491 1.127 1.00 0.17 H new ATOM 0 HB THR A 15 0.075 -5.780 2.548 1.00 0.20 H new ATOM 0 HG1 THR A 15 0.637 -5.456 -0.238 1.00 0.40 H new ATOM 0 HG21 THR A 15 0.579 -3.530 1.652 1.00 0.29 H new ATOM 0 HG22 THR A 15 1.880 -4.106 2.720 1.00 0.29 H new ATOM 0 HG23 THR A 15 2.093 -4.151 0.954 1.00 0.29 H new ATOM 501 N THR A 16 3.744 -6.007 3.324 1.00 0.25 N ATOM 502 CA THR A 16 4.521 -5.958 4.553 1.00 0.31 C ATOM 503 C THR A 16 4.248 -4.682 5.360 1.00 0.25 C ATOM 504 O THR A 16 4.636 -4.577 6.520 1.00 0.30 O ATOM 505 CB THR A 16 6.023 -6.054 4.215 1.00 0.43 C ATOM 506 OG1 THR A 16 6.205 -7.015 3.165 1.00 0.51 O ATOM 507 CG2 THR A 16 6.840 -6.474 5.426 1.00 0.54 C ATOM 0 H THR A 16 4.196 -5.567 2.522 1.00 0.25 H new ATOM 0 HA THR A 16 4.220 -6.804 5.171 1.00 0.31 H new ATOM 0 HB THR A 16 6.368 -5.070 3.899 1.00 0.43 H new ATOM 0 HG1 THR A 16 7.157 -7.081 2.943 1.00 0.51 H new ATOM 0 HG21 THR A 16 7.893 -6.532 5.152 1.00 0.54 H new ATOM 0 HG22 THR A 16 6.712 -5.742 6.223 1.00 0.54 H new ATOM 0 HG23 THR A 16 6.501 -7.450 5.773 1.00 0.54 H new ATOM 515 N LEU A 17 3.553 -3.725 4.758 1.00 0.21 N ATOM 516 CA LEU A 17 3.366 -2.412 5.412 1.00 0.21 C ATOM 517 C LEU A 17 1.899 -1.975 5.364 1.00 0.18 C ATOM 518 O LEU A 17 1.475 -1.273 4.444 1.00 0.29 O ATOM 519 CB LEU A 17 4.285 -1.360 4.766 1.00 0.35 C ATOM 520 CG LEU A 17 4.498 -0.077 5.564 1.00 0.45 C ATOM 521 CD1 LEU A 17 4.817 -0.396 7.013 1.00 0.79 C ATOM 522 CD2 LEU A 17 5.623 0.739 4.947 1.00 0.76 C ATOM 0 H LEU A 17 3.115 -3.817 3.841 1.00 0.21 H new ATOM 0 HA LEU A 17 3.641 -2.507 6.462 1.00 0.21 H new ATOM 0 HB2 LEU A 17 5.258 -1.818 4.586 1.00 0.35 H new ATOM 0 HB3 LEU A 17 3.872 -1.095 3.793 1.00 0.35 H new ATOM 0 HG LEU A 17 3.578 0.507 5.534 1.00 0.45 H new ATOM 0 HD11 LEU A 17 4.966 0.532 7.566 1.00 0.79 H new ATOM 0 HD12 LEU A 17 3.990 -0.952 7.454 1.00 0.79 H new ATOM 0 HD13 LEU A 17 5.725 -0.997 7.062 1.00 0.79 H new ATOM 0 HD21 LEU A 17 5.768 1.653 5.523 1.00 0.76 H new ATOM 0 HD22 LEU A 17 6.543 0.155 4.956 1.00 0.76 H new ATOM 0 HD23 LEU A 17 5.365 0.995 3.919 1.00 0.76 H new ATOM 534 N TRP A 18 1.137 -2.397 6.369 1.00 0.13 N ATOM 535 CA TRP A 18 -0.289 -2.114 6.446 1.00 0.11 C ATOM 536 C TRP A 18 -0.573 -0.780 7.140 1.00 0.12 C ATOM 537 O TRP A 18 -0.606 -0.701 8.368 1.00 0.18 O ATOM 538 CB TRP A 18 -1.012 -3.228 7.206 1.00 0.11 C ATOM 539 CG TRP A 18 -0.898 -4.569 6.562 1.00 0.10 C ATOM 540 CD1 TRP A 18 -0.004 -5.549 6.863 1.00 0.12 C ATOM 541 CD2 TRP A 18 -1.720 -5.089 5.511 1.00 0.08 C ATOM 542 NE1 TRP A 18 -0.223 -6.632 6.078 1.00 0.12 N ATOM 543 CE2 TRP A 18 -1.264 -6.384 5.242 1.00 0.09 C ATOM 544 CE3 TRP A 18 -2.799 -4.595 4.774 1.00 0.09 C ATOM 545 CZ2 TRP A 18 -1.835 -7.193 4.279 1.00 0.09 C ATOM 546 CZ3 TRP A 18 -3.378 -5.398 3.817 1.00 0.09 C ATOM 547 CH2 TRP A 18 -2.906 -6.683 3.575 1.00 0.08 C ATOM 0 H TRP A 18 1.493 -2.945 7.152 1.00 0.13 H new ATOM 0 HA TRP A 18 -0.656 -2.056 5.421 1.00 0.11 H new ATOM 0 HB2 TRP A 18 -0.609 -3.286 8.217 1.00 0.11 H new ATOM 0 HB3 TRP A 18 -2.067 -2.968 7.297 1.00 0.11 H new ATOM 0 HD1 TRP A 18 0.766 -5.475 7.616 1.00 0.12 H new ATOM 0 HE1 TRP A 18 0.312 -7.500 6.110 1.00 0.12 H new ATOM 0 HE3 TRP A 18 -3.174 -3.598 4.952 1.00 0.09 H new ATOM 0 HZ2 TRP A 18 -1.458 -8.186 4.085 1.00 0.09 H new ATOM 0 HZ3 TRP A 18 -4.213 -5.023 3.244 1.00 0.09 H new ATOM 0 HH2 TRP A 18 -3.386 -7.292 2.823 1.00 0.08 H new ATOM 558 N ARG A 19 -0.785 0.255 6.346 1.00 0.12 N ATOM 559 CA ARG A 19 -1.222 1.568 6.866 1.00 0.13 C ATOM 560 C ARG A 19 -2.742 1.593 7.035 1.00 0.13 C ATOM 561 O ARG A 19 -3.431 0.666 6.618 1.00 0.15 O ATOM 562 CB ARG A 19 -0.786 2.679 5.897 1.00 0.19 C ATOM 563 CG ARG A 19 0.056 2.154 4.749 1.00 0.28 C ATOM 564 CD ARG A 19 1.023 3.192 4.212 1.00 0.29 C ATOM 565 NE ARG A 19 1.847 3.836 5.261 1.00 0.61 N ATOM 566 CZ ARG A 19 2.537 3.210 6.241 1.00 1.00 C ATOM 567 NH1 ARG A 19 2.473 1.899 6.422 1.00 2.03 N ATOM 568 NH2 ARG A 19 3.303 3.924 7.050 1.00 1.09 N ATOM 0 H ARG A 19 -0.665 0.225 5.334 1.00 0.12 H new ATOM 0 HA ARG A 19 -0.759 1.734 7.839 1.00 0.13 H new ATOM 0 HB2 ARG A 19 -1.670 3.175 5.497 1.00 0.19 H new ATOM 0 HB3 ARG A 19 -0.219 3.432 6.444 1.00 0.19 H new ATOM 0 HG2 ARG A 19 0.616 1.280 5.084 1.00 0.28 H new ATOM 0 HG3 ARG A 19 -0.600 1.823 3.944 1.00 0.28 H new ATOM 0 HD2 ARG A 19 1.682 2.720 3.484 1.00 0.29 H new ATOM 0 HD3 ARG A 19 0.460 3.960 3.682 1.00 0.29 H new ATOM 0 HE ARG A 19 1.899 4.854 5.242 1.00 0.61 H new ATOM 0 HH11 ARG A 19 1.889 1.328 5.811 1.00 2.03 H new ATOM 0 HH12 ARG A 19 3.008 1.461 7.172 1.00 2.03 H new ATOM 0 HH21 ARG A 19 3.368 4.935 6.930 1.00 1.09 H new ATOM 0 HH22 ARG A 19 3.828 3.463 7.793 1.00 1.09 H new ATOM 582 N ARG A 20 -3.255 2.641 7.670 1.00 0.15 N ATOM 583 CA ARG A 20 -4.699 2.821 7.820 1.00 0.17 C ATOM 584 C ARG A 20 -5.195 3.906 6.869 1.00 0.19 C ATOM 585 O ARG A 20 -4.448 4.818 6.501 1.00 0.25 O ATOM 586 CB ARG A 20 -5.068 3.171 9.281 1.00 0.28 C ATOM 587 CG ARG A 20 -5.241 4.660 9.586 1.00 1.13 C ATOM 588 CD ARG A 20 -5.176 4.895 11.075 1.00 1.98 C ATOM 589 NE ARG A 20 -5.467 6.282 11.436 1.00 2.63 N ATOM 590 CZ ARG A 20 -4.732 7.006 12.283 1.00 3.24 C ATOM 591 NH1 ARG A 20 -3.641 6.488 12.838 1.00 3.59 N ATOM 592 NH2 ARG A 20 -5.084 8.253 12.567 1.00 3.90 N ATOM 0 H ARG A 20 -2.693 3.381 8.091 1.00 0.15 H new ATOM 0 HA ARG A 20 -5.188 1.880 7.568 1.00 0.17 H new ATOM 0 HB2 ARG A 20 -5.995 2.657 9.534 1.00 0.28 H new ATOM 0 HB3 ARG A 20 -4.294 2.773 9.937 1.00 0.28 H new ATOM 0 HG2 ARG A 20 -4.462 5.235 9.085 1.00 1.13 H new ATOM 0 HG3 ARG A 20 -6.197 5.010 9.196 1.00 1.13 H new ATOM 0 HD2 ARG A 20 -5.886 4.236 11.575 1.00 1.98 H new ATOM 0 HD3 ARG A 20 -4.184 4.629 11.439 1.00 1.98 H new ATOM 0 HE ARG A 20 -6.283 6.724 11.014 1.00 2.63 H new ATOM 0 HH11 ARG A 20 -3.361 5.532 12.617 1.00 3.59 H new ATOM 0 HH12 ARG A 20 -3.083 7.046 13.484 1.00 3.59 H new ATOM 0 HH21 ARG A 20 -5.916 8.658 12.138 1.00 3.90 H new ATOM 0 HH22 ARG A 20 -4.523 8.807 13.214 1.00 3.90 H new ATOM 606 N ASN A 21 -6.453 3.790 6.475 1.00 0.18 N ATOM 607 CA ASN A 21 -7.073 4.762 5.566 1.00 0.18 C ATOM 608 C ASN A 21 -7.954 5.722 6.374 1.00 0.17 C ATOM 609 O ASN A 21 -7.946 5.632 7.596 1.00 0.17 O ATOM 610 CB ASN A 21 -7.878 4.084 4.423 1.00 0.19 C ATOM 611 CG ASN A 21 -9.286 3.601 4.796 1.00 0.17 C ATOM 612 OD1 ASN A 21 -9.816 3.883 5.872 1.00 0.18 O ATOM 613 ND2 ASN A 21 -9.920 2.869 3.890 1.00 0.20 N ATOM 0 H ASN A 21 -7.072 3.034 6.767 1.00 0.18 H new ATOM 0 HA ASN A 21 -6.276 5.323 5.078 1.00 0.18 H new ATOM 0 HB2 ASN A 21 -7.963 4.789 3.596 1.00 0.19 H new ATOM 0 HB3 ASN A 21 -7.306 3.231 4.057 1.00 0.19 H new ATOM 0 HD21 ASN A 21 -10.863 2.529 4.078 1.00 0.20 H new ATOM 0 HD22 ASN A 21 -9.465 2.646 3.005 1.00 0.20 H new ATOM 620 N ALA A 22 -8.767 6.571 5.709 1.00 0.19 N ATOM 621 CA ALA A 22 -9.505 7.647 6.392 1.00 0.24 C ATOM 622 C ALA A 22 -10.385 7.153 7.546 1.00 0.26 C ATOM 623 O ALA A 22 -10.537 7.845 8.550 1.00 0.36 O ATOM 624 CB ALA A 22 -10.360 8.413 5.396 1.00 0.29 C ATOM 0 H ALA A 22 -8.926 6.529 4.702 1.00 0.19 H new ATOM 0 HA ALA A 22 -8.749 8.300 6.828 1.00 0.24 H new ATOM 0 HB1 ALA A 22 -10.900 9.205 5.914 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -9.721 8.851 4.629 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -11.073 7.733 4.930 1.00 0.29 H new ATOM 630 N ASN A 23 -10.938 5.954 7.419 1.00 0.25 N ATOM 631 CA ASN A 23 -11.835 5.411 8.432 1.00 0.33 C ATOM 632 C ASN A 23 -11.011 4.568 9.378 1.00 0.24 C ATOM 633 O ASN A 23 -11.467 4.105 10.423 1.00 0.35 O ATOM 634 CB ASN A 23 -12.940 4.583 7.776 1.00 0.51 C ATOM 635 CG ASN A 23 -13.953 4.045 8.759 1.00 0.85 C ATOM 636 OD1 ASN A 23 -13.823 2.929 9.260 1.00 1.16 O ATOM 637 ND2 ASN A 23 -14.974 4.826 9.034 1.00 1.61 N ATOM 0 H ASN A 23 -10.781 5.337 6.622 1.00 0.25 H new ATOM 0 HA ASN A 23 -12.320 6.216 8.984 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -13.454 5.198 7.037 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -12.488 3.749 7.239 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -15.695 4.513 9.684 1.00 1.61 H new ATOM 0 HD22 ASN A 23 -15.045 5.745 8.597 1.00 1.61 H new ATOM 644 N GLY A 24 -9.764 4.417 8.988 1.00 0.17 N ATOM 645 CA GLY A 24 -8.829 3.612 9.720 1.00 0.20 C ATOM 646 C GLY A 24 -8.854 2.193 9.242 1.00 0.18 C ATOM 647 O GLY A 24 -8.601 1.261 10.001 1.00 0.22 O ATOM 0 H GLY A 24 -9.376 4.853 8.152 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -7.825 4.020 9.606 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -9.068 3.646 10.783 1.00 0.20 H new ATOM 651 N ASP A 25 -9.149 2.039 7.967 1.00 0.15 N ATOM 652 CA ASP A 25 -9.230 0.711 7.371 1.00 0.16 C ATOM 653 C ASP A 25 -7.861 0.333 6.822 1.00 0.16 C ATOM 654 O ASP A 25 -7.180 1.156 6.216 1.00 0.26 O ATOM 655 CB ASP A 25 -10.284 0.619 6.255 1.00 0.20 C ATOM 656 CG ASP A 25 -11.160 -0.617 6.379 1.00 0.63 C ATOM 657 OD1 ASP A 25 -10.763 -1.683 5.858 1.00 1.27 O ATOM 658 OD2 ASP A 25 -12.236 -0.539 7.001 1.00 0.71 O ATOM 0 H ASP A 25 -9.336 2.808 7.323 1.00 0.15 H new ATOM 0 HA ASP A 25 -9.540 0.016 8.152 1.00 0.16 H new ATOM 0 HB2 ASP A 25 -10.912 1.509 6.280 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -9.783 0.609 5.287 1.00 0.20 H new ATOM 663 N PRO A 26 -7.446 -0.908 7.067 1.00 0.11 N ATOM 664 CA PRO A 26 -6.117 -1.411 6.699 1.00 0.10 C ATOM 665 C PRO A 26 -5.867 -1.375 5.195 1.00 0.08 C ATOM 666 O PRO A 26 -6.711 -1.796 4.406 1.00 0.11 O ATOM 667 CB PRO A 26 -6.110 -2.864 7.211 1.00 0.14 C ATOM 668 CG PRO A 26 -7.538 -3.209 7.480 1.00 0.21 C ATOM 669 CD PRO A 26 -8.260 -1.912 7.744 1.00 0.21 C ATOM 0 HA PRO A 26 -5.329 -0.794 7.130 1.00 0.10 H new ATOM 0 HB2 PRO A 26 -5.678 -3.537 6.470 1.00 0.14 H new ATOM 0 HB3 PRO A 26 -5.509 -2.957 8.115 1.00 0.14 H new ATOM 0 HG2 PRO A 26 -7.977 -3.729 6.628 1.00 0.21 H new ATOM 0 HG3 PRO A 26 -7.619 -3.877 8.337 1.00 0.21 H new ATOM 0 HD2 PRO A 26 -9.276 -1.934 7.350 1.00 0.21 H new ATOM 0 HD3 PRO A 26 -8.337 -1.709 8.812 1.00 0.21 H new ATOM 677 N VAL A 27 -4.694 -0.901 4.795 1.00 0.07 N ATOM 678 CA VAL A 27 -4.381 -0.790 3.366 1.00 0.08 C ATOM 679 C VAL A 27 -2.961 -1.230 3.088 1.00 0.10 C ATOM 680 O VAL A 27 -2.073 -1.087 3.929 1.00 0.11 O ATOM 681 CB VAL A 27 -4.585 0.631 2.746 1.00 0.10 C ATOM 682 CG1 VAL A 27 -6.019 0.849 2.302 1.00 0.12 C ATOM 683 CG2 VAL A 27 -4.183 1.765 3.678 1.00 0.12 C ATOM 0 H VAL A 27 -3.952 -0.591 5.423 1.00 0.07 H new ATOM 0 HA VAL A 27 -5.105 -1.449 2.887 1.00 0.08 H new ATOM 0 HB VAL A 27 -3.921 0.655 1.882 1.00 0.10 H new ATOM 0 HG11 VAL A 27 -6.120 1.848 1.877 1.00 0.12 H new ATOM 0 HG12 VAL A 27 -6.284 0.106 1.550 1.00 0.12 H new ATOM 0 HG13 VAL A 27 -6.684 0.751 3.160 1.00 0.12 H new ATOM 0 HG21 VAL A 27 -4.352 2.721 3.182 1.00 0.12 H new ATOM 0 HG22 VAL A 27 -4.782 1.718 4.588 1.00 0.12 H new ATOM 0 HG23 VAL A 27 -3.128 1.670 3.933 1.00 0.12 H new ATOM 693 N CYS A 28 -2.759 -1.771 1.894 1.00 0.12 N ATOM 694 CA CYS A 28 -1.456 -2.209 1.462 1.00 0.15 C ATOM 695 C CYS A 28 -0.593 -0.954 1.228 1.00 0.13 C ATOM 696 O CYS A 28 -1.158 0.145 1.155 1.00 0.15 O ATOM 697 CB CYS A 28 -1.654 -3.052 0.186 1.00 0.19 C ATOM 698 SG CYS A 28 -1.848 -2.096 -1.338 1.00 0.22 S ATOM 0 H CYS A 28 -3.498 -1.915 1.205 1.00 0.12 H new ATOM 0 HA CYS A 28 -0.944 -2.828 2.198 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -0.799 -3.719 0.073 1.00 0.19 H new ATOM 0 HB3 CYS A 28 -2.534 -3.681 0.317 1.00 0.19 H new ATOM 703 N ASN A 29 0.743 -1.083 1.110 1.00 0.13 N ATOM 704 CA ASN A 29 1.612 0.091 1.104 1.00 0.17 C ATOM 705 C ASN A 29 1.148 1.118 0.083 1.00 0.15 C ATOM 706 O ASN A 29 0.925 2.268 0.441 1.00 0.16 O ATOM 707 CB ASN A 29 3.094 -0.264 0.869 1.00 0.27 C ATOM 708 CG ASN A 29 4.011 0.907 1.185 1.00 0.70 C ATOM 709 OD1 ASN A 29 5.094 0.729 1.720 1.00 1.52 O ATOM 710 ND2 ASN A 29 3.585 2.117 0.854 1.00 0.40 N ATOM 0 H ASN A 29 1.229 -1.975 1.020 1.00 0.13 H new ATOM 0 HA ASN A 29 1.538 0.527 2.100 1.00 0.17 H new ATOM 0 HB2 ASN A 29 3.366 -1.117 1.490 1.00 0.27 H new ATOM 0 HB3 ASN A 29 3.235 -0.567 -0.168 1.00 0.27 H new ATOM 0 HD21 ASN A 29 4.167 2.933 1.045 1.00 0.40 H new ATOM 0 HD22 ASN A 29 2.675 2.233 0.408 1.00 0.40 H new ATOM 717 N ALA A 30 1.000 0.710 -1.166 1.00 0.17 N ATOM 718 CA ALA A 30 0.641 1.630 -2.236 1.00 0.18 C ATOM 719 C ALA A 30 -0.567 2.472 -1.871 1.00 0.20 C ATOM 720 O ALA A 30 -0.573 3.659 -2.098 1.00 0.19 O ATOM 721 CB ALA A 30 0.362 0.900 -3.524 1.00 0.21 C ATOM 0 H ALA A 30 1.123 -0.257 -1.467 1.00 0.17 H new ATOM 0 HA ALA A 30 1.500 2.286 -2.377 1.00 0.18 H new ATOM 0 HB1 ALA A 30 0.097 1.619 -4.300 1.00 0.21 H new ATOM 0 HB2 ALA A 30 1.251 0.348 -3.829 1.00 0.21 H new ATOM 0 HB3 ALA A 30 -0.464 0.205 -3.377 1.00 0.21 H new ATOM 727 N CYS A 31 -1.573 1.850 -1.284 1.00 0.26 N ATOM 728 CA CYS A 31 -2.814 2.543 -0.945 1.00 0.30 C ATOM 729 C CYS A 31 -2.641 3.528 0.203 1.00 0.32 C ATOM 730 O CYS A 31 -3.143 4.650 0.136 1.00 0.41 O ATOM 731 CB CYS A 31 -3.900 1.534 -0.648 1.00 0.34 C ATOM 732 SG CYS A 31 -4.347 0.564 -2.092 1.00 0.39 S ATOM 0 H CYS A 31 -1.560 0.862 -1.029 1.00 0.26 H new ATOM 0 HA CYS A 31 -3.108 3.138 -1.809 1.00 0.30 H new ATOM 0 HB2 CYS A 31 -3.564 0.866 0.145 1.00 0.34 H new ATOM 0 HB3 CYS A 31 -4.783 2.054 -0.275 1.00 0.34 H new ATOM 737 N GLY A 32 -1.921 3.132 1.240 1.00 0.28 N ATOM 738 CA GLY A 32 -1.673 4.058 2.333 1.00 0.29 C ATOM 739 C GLY A 32 -0.663 5.114 1.937 1.00 0.30 C ATOM 740 O GLY A 32 -0.710 6.233 2.418 1.00 0.46 O ATOM 0 H GLY A 32 -1.509 2.205 1.348 1.00 0.28 H new ATOM 0 HA2 GLY A 32 -2.607 4.537 2.627 1.00 0.29 H new ATOM 0 HA3 GLY A 32 -1.309 3.510 3.202 1.00 0.29 H new ATOM 744 N LEU A 33 0.253 4.748 1.060 1.00 0.19 N ATOM 745 CA LEU A 33 1.212 5.699 0.512 1.00 0.16 C ATOM 746 C LEU A 33 0.485 6.641 -0.424 1.00 0.14 C ATOM 747 O LEU A 33 0.708 7.850 -0.409 1.00 0.15 O ATOM 748 CB LEU A 33 2.325 4.964 -0.242 1.00 0.16 C ATOM 749 CG LEU A 33 3.426 5.822 -0.870 1.00 0.19 C ATOM 750 CD1 LEU A 33 4.791 5.178 -0.689 1.00 0.48 C ATOM 751 CD2 LEU A 33 3.160 5.990 -2.346 1.00 0.54 C ATOM 0 H LEU A 33 0.356 3.796 0.709 1.00 0.19 H new ATOM 0 HA LEU A 33 1.668 6.264 1.325 1.00 0.16 H new ATOM 0 HB2 LEU A 33 2.795 4.263 0.448 1.00 0.16 H new ATOM 0 HB3 LEU A 33 1.864 4.373 -1.033 1.00 0.16 H new ATOM 0 HG LEU A 33 3.423 6.791 -0.372 1.00 0.19 H new ATOM 0 HD11 LEU A 33 5.554 5.809 -1.145 1.00 0.48 H new ATOM 0 HD12 LEU A 33 5.002 5.064 0.374 1.00 0.48 H new ATOM 0 HD13 LEU A 33 4.797 4.198 -1.167 1.00 0.48 H new ATOM 0 HD21 LEU A 33 3.946 6.601 -2.790 1.00 0.54 H new ATOM 0 HD22 LEU A 33 3.146 5.012 -2.827 1.00 0.54 H new ATOM 0 HD23 LEU A 33 2.196 6.478 -2.489 1.00 0.54 H new ATOM 763 N TYR A 34 -0.420 6.078 -1.221 1.00 0.14 N ATOM 764 CA TYR A 34 -1.060 6.832 -2.256 1.00 0.16 C ATOM 765 C TYR A 34 -2.048 7.825 -1.688 1.00 0.13 C ATOM 766 O TYR A 34 -2.022 9.004 -2.036 1.00 0.15 O ATOM 767 CB TYR A 34 -1.778 5.901 -3.233 1.00 0.24 C ATOM 768 CG TYR A 34 -2.337 6.578 -4.442 1.00 0.25 C ATOM 769 CD1 TYR A 34 -3.629 7.069 -4.454 1.00 0.26 C ATOM 770 CD2 TYR A 34 -1.574 6.695 -5.582 1.00 0.30 C ATOM 771 CE1 TYR A 34 -4.147 7.666 -5.585 1.00 0.32 C ATOM 772 CE2 TYR A 34 -2.076 7.292 -6.714 1.00 0.35 C ATOM 773 CZ TYR A 34 -3.365 7.777 -6.714 1.00 0.36 C ATOM 774 OH TYR A 34 -3.873 8.378 -7.843 1.00 0.44 O ATOM 0 H TYR A 34 -0.715 5.104 -1.158 1.00 0.14 H new ATOM 0 HA TYR A 34 -0.282 7.383 -2.785 1.00 0.16 H new ATOM 0 HB2 TYR A 34 -1.081 5.127 -3.556 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -2.590 5.399 -2.706 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -4.240 6.984 -3.568 1.00 0.26 H new ATOM 0 HD2 TYR A 34 -0.564 6.311 -5.587 1.00 0.30 H new ATOM 0 HE1 TYR A 34 -5.159 8.044 -5.585 1.00 0.32 H new ATOM 0 HE2 TYR A 34 -1.463 7.380 -7.599 1.00 0.35 H new ATOM 0 HH TYR A 34 -3.193 8.376 -8.549 1.00 0.44 H new ATOM 784 N TYR A 35 -2.930 7.345 -0.830 1.00 0.14 N ATOM 785 CA TYR A 35 -3.940 8.203 -0.235 1.00 0.17 C ATOM 786 C TYR A 35 -3.296 9.322 0.564 1.00 0.16 C ATOM 787 O TYR A 35 -3.869 10.401 0.717 1.00 0.20 O ATOM 788 CB TYR A 35 -4.883 7.391 0.659 1.00 0.24 C ATOM 789 CG TYR A 35 -5.969 8.223 1.266 1.00 0.30 C ATOM 790 CD1 TYR A 35 -7.111 8.505 0.559 1.00 0.35 C ATOM 791 CD2 TYR A 35 -5.822 8.764 2.526 1.00 0.50 C ATOM 792 CE1 TYR A 35 -8.094 9.306 1.078 1.00 0.42 C ATOM 793 CE2 TYR A 35 -6.794 9.559 3.070 1.00 0.57 C ATOM 794 CZ TYR A 35 -7.937 9.836 2.344 1.00 0.45 C ATOM 795 OH TYR A 35 -8.914 10.645 2.882 1.00 0.57 O ATOM 0 H TYR A 35 -2.968 6.371 -0.530 1.00 0.14 H new ATOM 0 HA TYR A 35 -4.522 8.646 -1.043 1.00 0.17 H new ATOM 0 HB2 TYR A 35 -5.331 6.589 0.072 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -4.306 6.920 1.454 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -7.238 8.086 -0.428 1.00 0.35 H new ATOM 0 HD2 TYR A 35 -4.926 8.557 3.092 1.00 0.50 H new ATOM 0 HE1 TYR A 35 -8.983 9.521 0.503 1.00 0.42 H new ATOM 0 HE2 TYR A 35 -6.669 9.968 4.062 1.00 0.57 H new ATOM 0 HH TYR A 35 -8.644 10.931 3.780 1.00 0.57 H new ATOM 805 N LYS A 36 -2.088 9.085 1.033 1.00 0.15 N ATOM 806 CA LYS A 36 -1.404 10.062 1.856 1.00 0.21 C ATOM 807 C LYS A 36 -0.819 11.141 0.993 1.00 0.22 C ATOM 808 O LYS A 36 -0.551 12.258 1.430 1.00 0.32 O ATOM 809 CB LYS A 36 -0.309 9.386 2.641 1.00 0.28 C ATOM 810 CG LYS A 36 -0.795 8.815 3.959 1.00 0.38 C ATOM 811 CD LYS A 36 -2.217 8.266 3.891 1.00 0.50 C ATOM 812 CE LYS A 36 -2.857 8.201 5.265 1.00 0.84 C ATOM 813 NZ LYS A 36 -2.985 9.549 5.881 1.00 1.23 N ATOM 0 H LYS A 36 -1.561 8.229 0.860 1.00 0.15 H new ATOM 0 HA LYS A 36 -2.119 10.510 2.546 1.00 0.21 H new ATOM 0 HB2 LYS A 36 0.121 8.585 2.040 1.00 0.28 H new ATOM 0 HB3 LYS A 36 0.489 10.103 2.834 1.00 0.28 H new ATOM 0 HG2 LYS A 36 -0.120 8.019 4.273 1.00 0.38 H new ATOM 0 HG3 LYS A 36 -0.749 9.592 4.723 1.00 0.38 H new ATOM 0 HD2 LYS A 36 -2.820 8.896 3.238 1.00 0.50 H new ATOM 0 HD3 LYS A 36 -2.202 7.270 3.448 1.00 0.50 H new ATOM 0 HE2 LYS A 36 -3.843 7.743 5.185 1.00 0.84 H new ATOM 0 HE3 LYS A 36 -2.260 7.560 5.914 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 -3.784 9.552 6.547 1.00 1.23 H new ATOM 0 HZ2 LYS A 36 -2.109 9.783 6.390 1.00 1.23 H new ATOM 0 HZ3 LYS A 36 -3.152 10.256 5.137 1.00 1.23 H new ATOM 827 N LEU A 37 -0.644 10.774 -0.244 1.00 0.20 N ATOM 828 CA LEU A 37 -0.064 11.653 -1.235 1.00 0.24 C ATOM 829 C LEU A 37 -1.157 12.406 -1.970 1.00 0.25 C ATOM 830 O LEU A 37 -1.022 13.586 -2.280 1.00 0.31 O ATOM 831 CB LEU A 37 0.759 10.850 -2.257 1.00 0.29 C ATOM 832 CG LEU A 37 2.264 10.754 -2.014 1.00 0.49 C ATOM 833 CD1 LEU A 37 2.595 10.569 -0.541 1.00 1.19 C ATOM 834 CD2 LEU A 37 2.846 9.597 -2.816 1.00 0.67 C ATOM 0 H LEU A 37 -0.899 9.853 -0.602 1.00 0.20 H new ATOM 0 HA LEU A 37 0.588 12.358 -0.719 1.00 0.24 H new ATOM 0 HB2 LEU A 37 0.357 9.838 -2.295 1.00 0.29 H new ATOM 0 HB3 LEU A 37 0.602 11.293 -3.241 1.00 0.29 H new ATOM 0 HG LEU A 37 2.707 11.695 -2.339 1.00 0.49 H new ATOM 0 HD11 LEU A 37 3.676 10.506 -0.416 1.00 1.19 H new ATOM 0 HD12 LEU A 37 2.213 11.417 0.027 1.00 1.19 H new ATOM 0 HD13 LEU A 37 2.133 9.651 -0.177 1.00 1.19 H new ATOM 0 HD21 LEU A 37 3.920 9.535 -2.638 1.00 0.67 H new ATOM 0 HD22 LEU A 37 2.372 8.665 -2.507 1.00 0.67 H new ATOM 0 HD23 LEU A 37 2.663 9.762 -3.878 1.00 0.67 H new ATOM 846 N HIS A 38 -2.243 11.703 -2.249 1.00 0.23 N ATOM 847 CA HIS A 38 -3.230 12.176 -3.211 1.00 0.28 C ATOM 848 C HIS A 38 -4.641 12.345 -2.639 1.00 0.30 C ATOM 849 O HIS A 38 -5.535 12.808 -3.347 1.00 0.37 O ATOM 850 CB HIS A 38 -3.240 11.204 -4.383 1.00 0.29 C ATOM 851 CG HIS A 38 -1.905 11.120 -5.059 1.00 0.35 C ATOM 852 ND1 HIS A 38 -1.070 10.072 -5.240 1.00 1.00 N flip ATOM 853 CD2 HIS A 38 -1.237 12.222 -5.550 1.00 1.02 C flip ATOM 854 CE1 HIS A 38 0.074 10.552 -5.822 1.00 0.77 C flip ATOM 855 NE2 HIS A 38 -0.051 11.851 -5.996 1.00 0.69 N flip ATOM 0 H HIS A 38 -2.465 10.803 -1.824 1.00 0.23 H new ATOM 0 HA HIS A 38 -2.936 13.179 -3.521 1.00 0.28 H new ATOM 0 HB2 HIS A 38 -3.530 10.214 -4.030 1.00 0.29 H new ATOM 0 HB3 HIS A 38 -3.993 11.517 -5.106 1.00 0.29 H new ATOM 0 HD1 HIS A 38 -1.257 9.101 -4.989 1.00 1.00 H new ATOM 0 HD2 HIS A 38 -1.623 13.230 -5.567 1.00 1.02 H new ATOM 0 HE1 HIS A 38 0.937 9.962 -6.093 1.00 0.77 H new ATOM 864 N ASN A 39 -4.841 11.957 -1.378 1.00 0.26 N ATOM 865 CA ASN A 39 -6.156 12.077 -0.702 1.00 0.30 C ATOM 866 C ASN A 39 -7.184 11.165 -1.332 1.00 0.32 C ATOM 867 O ASN A 39 -8.387 11.367 -1.164 1.00 0.40 O ATOM 868 CB ASN A 39 -6.725 13.474 -0.800 1.00 0.39 C ATOM 869 CG ASN A 39 -5.958 14.553 -0.027 1.00 1.01 C ATOM 870 OD1 ASN A 39 -5.877 15.695 -0.488 1.00 1.57 O ATOM 871 ND2 ASN A 39 -5.417 14.249 1.165 1.00 1.87 N ATOM 0 H ASN A 39 -4.110 11.553 -0.792 1.00 0.26 H new ATOM 0 HA ASN A 39 -5.967 11.811 0.338 1.00 0.30 H new ATOM 0 HB2 ASN A 39 -6.761 13.760 -1.851 1.00 0.39 H new ATOM 0 HB3 ASN A 39 -7.754 13.455 -0.440 1.00 0.39 H new ATOM 0 HD21 ASN A 39 -4.931 14.967 1.702 1.00 1.87 H new ATOM 0 HD22 ASN A 39 -5.493 13.300 1.532 1.00 1.87 H new ATOM 878 N VAL A 40 -6.728 10.174 -2.056 1.00 0.30 N ATOM 879 CA VAL A 40 -7.641 9.233 -2.674 1.00 0.38 C ATOM 880 C VAL A 40 -7.053 7.845 -2.652 1.00 0.37 C ATOM 881 O VAL A 40 -5.846 7.686 -2.480 1.00 0.30 O ATOM 882 CB VAL A 40 -8.052 9.589 -4.127 1.00 0.45 C ATOM 883 CG1 VAL A 40 -9.290 10.456 -4.135 1.00 0.59 C ATOM 884 CG2 VAL A 40 -6.942 10.288 -4.891 1.00 0.42 C ATOM 0 H VAL A 40 -5.740 9.995 -2.234 1.00 0.30 H new ATOM 0 HA VAL A 40 -8.551 9.284 -2.076 1.00 0.38 H new ATOM 0 HB VAL A 40 -8.260 8.644 -4.629 1.00 0.45 H new ATOM 0 HG11 VAL A 40 -9.561 10.694 -5.164 1.00 0.59 H new ATOM 0 HG12 VAL A 40 -10.111 9.922 -3.658 1.00 0.59 H new ATOM 0 HG13 VAL A 40 -9.092 11.379 -3.589 1.00 0.59 H new ATOM 0 HG21 VAL A 40 -7.282 10.514 -5.901 1.00 0.42 H new ATOM 0 HG22 VAL A 40 -6.677 11.214 -4.381 1.00 0.42 H new ATOM 0 HG23 VAL A 40 -6.068 9.638 -4.940 1.00 0.42 H new ATOM 894 N ASN A 41 -7.902 6.850 -2.814 1.00 0.50 N ATOM 895 CA ASN A 41 -7.454 5.470 -2.800 1.00 0.55 C ATOM 896 C ASN A 41 -6.631 5.184 -4.042 1.00 0.44 C ATOM 897 O ASN A 41 -6.678 5.940 -5.010 1.00 0.43 O ATOM 898 CB ASN A 41 -8.628 4.493 -2.723 1.00 0.78 C ATOM 899 CG ASN A 41 -9.153 4.310 -1.311 1.00 1.16 C ATOM 900 OD1 ASN A 41 -8.685 3.451 -0.564 1.00 1.73 O ATOM 901 ND2 ASN A 41 -10.147 5.097 -0.945 1.00 1.16 N ATOM 0 H ASN A 41 -8.905 6.970 -2.957 1.00 0.50 H new ATOM 0 HA ASN A 41 -6.842 5.328 -1.909 1.00 0.55 H new ATOM 0 HB2 ASN A 41 -9.435 4.852 -3.362 1.00 0.78 H new ATOM 0 HB3 ASN A 41 -8.316 3.526 -3.117 1.00 0.78 H new ATOM 0 HD21 ASN A 41 -10.554 5.005 -0.014 1.00 1.16 H new ATOM 0 HD22 ASN A 41 -10.508 5.797 -1.593 1.00 1.16 H new ATOM 908 N ARG A 42 -5.893 4.085 -4.016 1.00 0.46 N ATOM 909 CA ARG A 42 -4.963 3.767 -5.086 1.00 0.39 C ATOM 910 C ARG A 42 -5.654 2.979 -6.186 1.00 0.45 C ATOM 911 O ARG A 42 -6.036 1.827 -5.970 1.00 0.51 O ATOM 912 CB ARG A 42 -3.772 2.971 -4.535 1.00 0.48 C ATOM 913 CG ARG A 42 -2.801 2.452 -5.590 1.00 1.13 C ATOM 914 CD ARG A 42 -2.212 3.563 -6.443 1.00 1.57 C ATOM 915 NE ARG A 42 -1.154 3.062 -7.319 1.00 2.08 N ATOM 916 CZ ARG A 42 -0.773 3.648 -8.453 1.00 2.71 C ATOM 917 NH1 ARG A 42 -1.381 4.743 -8.886 1.00 3.32 N ATOM 918 NH2 ARG A 42 0.217 3.126 -9.162 1.00 3.14 N ATOM 0 H ARG A 42 -5.921 3.397 -3.263 1.00 0.46 H new ATOM 0 HA ARG A 42 -4.598 4.702 -5.511 1.00 0.39 H new ATOM 0 HB2 ARG A 42 -3.223 3.603 -3.837 1.00 0.48 H new ATOM 0 HB3 ARG A 42 -4.153 2.124 -3.965 1.00 0.48 H new ATOM 0 HG2 ARG A 42 -1.993 1.910 -5.099 1.00 1.13 H new ATOM 0 HG3 ARG A 42 -3.317 1.740 -6.234 1.00 1.13 H new ATOM 0 HD2 ARG A 42 -2.999 4.018 -7.045 1.00 1.57 H new ATOM 0 HD3 ARG A 42 -1.812 4.345 -5.798 1.00 1.57 H new ATOM 0 HE ARG A 42 -0.675 2.205 -7.043 1.00 2.08 H new ATOM 0 HH11 ARG A 42 -2.149 5.146 -8.349 1.00 3.32 H new ATOM 0 HH12 ARG A 42 -1.081 5.183 -9.756 1.00 3.32 H new ATOM 0 HH21 ARG A 42 0.684 2.279 -8.839 1.00 3.14 H new ATOM 0 HH22 ARG A 42 0.512 3.571 -10.031 1.00 3.14 H new ATOM 932 N PRO A 43 -5.861 3.589 -7.370 1.00 0.53 N ATOM 933 CA PRO A 43 -6.310 2.850 -8.544 1.00 0.67 C ATOM 934 C PRO A 43 -5.351 1.715 -8.822 1.00 0.66 C ATOM 935 O PRO A 43 -4.171 1.931 -9.108 1.00 0.68 O ATOM 936 CB PRO A 43 -6.273 3.896 -9.659 1.00 0.80 C ATOM 937 CG PRO A 43 -6.471 5.176 -8.938 1.00 0.73 C ATOM 938 CD PRO A 43 -5.705 5.025 -7.658 1.00 0.55 C ATOM 0 HA PRO A 43 -7.297 2.401 -8.434 1.00 0.67 H new ATOM 0 HB2 PRO A 43 -5.323 3.879 -10.194 1.00 0.80 H new ATOM 0 HB3 PRO A 43 -7.057 3.725 -10.396 1.00 0.80 H new ATOM 0 HG2 PRO A 43 -6.101 6.019 -9.522 1.00 0.73 H new ATOM 0 HG3 PRO A 43 -7.528 5.361 -8.746 1.00 0.73 H new ATOM 0 HD2 PRO A 43 -4.658 5.306 -7.774 1.00 0.55 H new ATOM 0 HD3 PRO A 43 -6.115 5.647 -6.862 1.00 0.55 H new ATOM 946 N LEU A 44 -5.863 0.512 -8.742 1.00 0.72 N ATOM 947 CA LEU A 44 -5.013 -0.660 -8.667 1.00 0.73 C ATOM 948 C LEU A 44 -5.775 -1.906 -9.082 1.00 1.12 C ATOM 949 O LEU A 44 -5.524 -2.483 -10.142 1.00 1.52 O ATOM 950 CB LEU A 44 -4.494 -0.792 -7.226 1.00 0.81 C ATOM 951 CG LEU A 44 -3.044 -1.257 -7.053 1.00 0.88 C ATOM 952 CD1 LEU A 44 -2.098 -0.462 -7.942 1.00 1.80 C ATOM 953 CD2 LEU A 44 -2.632 -1.111 -5.593 1.00 0.84 C ATOM 0 H LEU A 44 -6.863 0.314 -8.727 1.00 0.72 H new ATOM 0 HA LEU A 44 -4.173 -0.550 -9.353 1.00 0.73 H new ATOM 0 HB2 LEU A 44 -4.601 0.176 -6.737 1.00 0.81 H new ATOM 0 HB3 LEU A 44 -5.140 -1.491 -6.695 1.00 0.81 H new ATOM 0 HG LEU A 44 -2.982 -2.304 -7.350 1.00 0.88 H new ATOM 0 HD11 LEU A 44 -1.078 -0.816 -7.796 1.00 1.80 H new ATOM 0 HD12 LEU A 44 -2.382 -0.595 -8.986 1.00 1.80 H new ATOM 0 HD13 LEU A 44 -2.156 0.595 -7.682 1.00 1.80 H new ATOM 0 HD21 LEU A 44 -1.601 -1.442 -5.471 1.00 0.84 H new ATOM 0 HD22 LEU A 44 -2.715 -0.066 -5.294 1.00 0.84 H new ATOM 0 HD23 LEU A 44 -3.285 -1.720 -4.968 1.00 0.84 H new ATOM 965 N THR A 45 -6.710 -2.305 -8.247 1.00 1.43 N ATOM 966 CA THR A 45 -7.542 -3.465 -8.527 1.00 1.89 C ATOM 967 C THR A 45 -8.875 -3.046 -9.134 1.00 2.49 C ATOM 968 O THR A 45 -8.944 -2.651 -10.298 1.00 3.12 O ATOM 969 CB THR A 45 -7.777 -4.307 -7.255 1.00 2.47 C ATOM 970 OG1 THR A 45 -7.760 -3.450 -6.108 1.00 2.85 O ATOM 971 CG2 THR A 45 -6.730 -5.407 -7.105 1.00 3.21 C ATOM 0 H THR A 45 -6.917 -1.842 -7.362 1.00 1.43 H new ATOM 0 HA THR A 45 -7.009 -4.082 -9.251 1.00 1.89 H new ATOM 0 HB THR A 45 -8.750 -4.791 -7.341 1.00 2.47 H new ATOM 0 HG1 THR A 45 -8.560 -3.613 -5.566 1.00 2.85 H new ATOM 0 HG21 THR A 45 -6.929 -5.978 -6.198 1.00 3.21 H new ATOM 0 HG22 THR A 45 -6.773 -6.071 -7.968 1.00 3.21 H new ATOM 0 HG23 THR A 45 -5.738 -4.959 -7.041 1.00 3.21 H new ATOM 979 N MET A 46 -9.920 -3.113 -8.338 1.00 3.01 N ATOM 980 CA MET A 46 -11.254 -2.755 -8.786 1.00 4.06 C ATOM 981 C MET A 46 -11.828 -1.687 -7.857 1.00 4.82 C ATOM 982 O MET A 46 -11.114 -1.180 -6.986 1.00 5.29 O ATOM 983 CB MET A 46 -12.135 -4.009 -8.797 1.00 4.43 C ATOM 984 CG MET A 46 -13.299 -3.944 -9.772 1.00 5.26 C ATOM 985 SD MET A 46 -14.195 -5.502 -9.881 1.00 5.98 S ATOM 986 CE MET A 46 -15.425 -5.084 -11.112 1.00 6.47 C ATOM 0 H MET A 46 -9.873 -3.416 -7.365 1.00 3.01 H new ATOM 0 HA MET A 46 -11.219 -2.349 -9.797 1.00 4.06 H new ATOM 0 HB2 MET A 46 -11.516 -4.872 -9.044 1.00 4.43 H new ATOM 0 HB3 MET A 46 -12.526 -4.174 -7.793 1.00 4.43 H new ATOM 0 HG2 MET A 46 -13.985 -3.155 -9.462 1.00 5.26 H new ATOM 0 HG3 MET A 46 -12.927 -3.673 -10.760 1.00 5.26 H new ATOM 0 HE1 MET A 46 -16.065 -5.947 -11.295 1.00 6.47 H new ATOM 0 HE2 MET A 46 -16.032 -4.253 -10.753 1.00 6.47 H new ATOM 0 HE3 MET A 46 -14.929 -4.797 -12.039 1.00 6.47 H new ATOM 996 N LYS A 47 -13.096 -1.333 -8.044 1.00 5.35 N ATOM 997 CA LYS A 47 -13.766 -0.374 -7.170 1.00 6.39 C ATOM 998 C LYS A 47 -14.087 -1.014 -5.822 1.00 6.45 C ATOM 999 O LYS A 47 -15.253 -1.217 -5.475 1.00 7.14 O ATOM 1000 CB LYS A 47 -15.048 0.150 -7.824 1.00 7.52 C ATOM 1001 CG LYS A 47 -14.808 0.984 -9.074 1.00 8.31 C ATOM 1002 CD LYS A 47 -16.114 1.471 -9.692 1.00 9.24 C ATOM 1003 CE LYS A 47 -16.897 2.367 -8.742 1.00 10.03 C ATOM 1004 NZ LYS A 47 -18.200 2.793 -9.319 1.00 10.60 N ATOM 0 H LYS A 47 -13.682 -1.697 -8.795 1.00 5.35 H new ATOM 0 HA LYS A 47 -13.092 0.467 -7.007 1.00 6.39 H new ATOM 0 HB2 LYS A 47 -15.685 -0.696 -8.081 1.00 7.52 H new ATOM 0 HB3 LYS A 47 -15.595 0.751 -7.098 1.00 7.52 H new ATOM 0 HG2 LYS A 47 -14.183 1.841 -8.824 1.00 8.31 H new ATOM 0 HG3 LYS A 47 -14.259 0.392 -9.806 1.00 8.31 H new ATOM 0 HD2 LYS A 47 -15.899 2.017 -10.610 1.00 9.24 H new ATOM 0 HD3 LYS A 47 -16.726 0.613 -9.968 1.00 9.24 H new ATOM 0 HE2 LYS A 47 -17.072 1.837 -7.806 1.00 10.03 H new ATOM 0 HE3 LYS A 47 -16.302 3.248 -8.503 1.00 10.03 H new ATOM 0 HZ1 LYS A 47 -18.699 3.401 -8.638 1.00 10.60 H new ATOM 0 HZ2 LYS A 47 -18.034 3.322 -10.199 1.00 10.60 H new ATOM 0 HZ3 LYS A 47 -18.780 1.954 -9.524 1.00 10.60 H new ATOM 1018 N LYS A 48 -13.030 -1.310 -5.073 1.00 6.06 N ATOM 1019 CA LYS A 48 -13.124 -1.983 -3.777 1.00 6.40 C ATOM 1020 C LYS A 48 -13.821 -3.337 -3.897 1.00 6.04 C ATOM 1021 O LYS A 48 -15.018 -3.464 -3.630 1.00 6.58 O ATOM 1022 CB LYS A 48 -13.845 -1.098 -2.753 1.00 7.59 C ATOM 1023 CG LYS A 48 -13.187 0.255 -2.542 1.00 8.29 C ATOM 1024 CD LYS A 48 -11.695 0.111 -2.310 1.00 9.18 C ATOM 1025 CE LYS A 48 -11.057 1.428 -1.912 1.00 9.92 C ATOM 1026 NZ LYS A 48 -11.458 1.842 -0.545 1.00 10.22 N ATOM 0 H LYS A 48 -12.073 -1.088 -5.349 1.00 6.06 H new ATOM 0 HA LYS A 48 -12.107 -2.161 -3.427 1.00 6.40 H new ATOM 0 HB2 LYS A 48 -14.874 -0.945 -3.079 1.00 7.59 H new ATOM 0 HB3 LYS A 48 -13.888 -1.623 -1.799 1.00 7.59 H new ATOM 0 HG2 LYS A 48 -13.363 0.887 -3.412 1.00 8.29 H new ATOM 0 HG3 LYS A 48 -13.644 0.755 -1.688 1.00 8.29 H new ATOM 0 HD2 LYS A 48 -11.518 -0.629 -1.529 1.00 9.18 H new ATOM 0 HD3 LYS A 48 -11.221 -0.263 -3.217 1.00 9.18 H new ATOM 0 HE2 LYS A 48 -9.972 1.336 -1.961 1.00 9.92 H new ATOM 0 HE3 LYS A 48 -11.344 2.201 -2.625 1.00 9.92 H new ATOM 0 HZ1 LYS A 48 -10.866 2.639 -0.236 1.00 10.22 H new ATOM 0 HZ2 LYS A 48 -12.456 2.134 -0.549 1.00 10.22 H new ATOM 0 HZ3 LYS A 48 -11.333 1.044 0.110 1.00 10.22 H new ATOM 1040 N GLU A 49 -13.064 -4.351 -4.292 1.00 5.38 N ATOM 1041 CA GLU A 49 -13.599 -5.690 -4.431 1.00 5.42 C ATOM 1042 C GLU A 49 -12.868 -6.626 -3.479 1.00 5.55 C ATOM 1043 O GLU A 49 -13.423 -6.932 -2.405 1.00 5.89 O ATOM 1044 CB GLU A 49 -13.461 -6.169 -5.880 1.00 5.41 C ATOM 1045 CG GLU A 49 -14.119 -7.514 -6.157 1.00 5.86 C ATOM 1046 CD GLU A 49 -15.617 -7.494 -5.928 1.00 6.53 C ATOM 1047 OE1 GLU A 49 -16.058 -7.838 -4.810 1.00 7.00 O ATOM 1048 OE2 GLU A 49 -16.363 -7.140 -6.863 1.00 6.85 O ATOM 1049 OXT GLU A 49 -11.722 -7.018 -3.789 1.00 5.74 O ATOM 0 H GLU A 49 -12.074 -4.267 -4.522 1.00 5.38 H new ATOM 0 HA GLU A 49 -14.659 -5.686 -4.178 1.00 5.42 H new ATOM 0 HB2 GLU A 49 -13.897 -5.421 -6.542 1.00 5.41 H new ATOM 0 HB3 GLU A 49 -12.402 -6.237 -6.129 1.00 5.41 H new ATOM 0 HG2 GLU A 49 -13.918 -7.806 -7.188 1.00 5.86 H new ATOM 0 HG3 GLU A 49 -13.668 -8.272 -5.517 1.00 5.86 H new TER 1056 GLU A 49 HETATM 1057 ZN ZN A 101 -4.075 -1.680 -1.720 1.00 0.29 ZN