USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 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 NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -171:sc= 1.31 (180deg=0) USER MOD Set 1.2: A 56 ASN : amide:sc= -0.0806! C(o=1.2!,f=-6.1!) USER MOD Set 1.3: A 70 HEC O2D : rot 170:sc= -0.0798 USER MOD Set 2.1: A 9 LYS NZ :NH3+ 172:sc= 0.646 (180deg=-0.0746) USER MOD Set 2.2: A 71 HEC O2A : rot -70:sc= 0.988 USER MOD Set 3.1: A 6 TYR OH : rot 1:sc= 1.19 USER MOD Set 3.2: A 69 HEC O2D : rot 168:sc= -0.524 USER MOD Single : A 1 ALA N :NH3+ -171:sc= 1.25 (180deg=1.17) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 8 ASN : amide:sc= -0.229 K(o=-0.23,f=-7.1!) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= 2.01 (180deg=1.5) USER MOD Single : A 12 ASN : amide:sc= -0.193 K(o=-0.19,f=-4.4!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 1.09 (180deg=0.805) USER MOD Single : A 33 THR OG1 : rot 85:sc= 0.86 USER MOD Single : A 36 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0105) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -153:sc= 0.449 (180deg=0.0788) USER MOD Single : A 43 SER OG : rot 180:sc= -0.0604 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -166:sc= -0.104 (180deg=-0.416) USER MOD Single : A 51 THR OG1 : rot 150:sc= 1.25 USER MOD Single : A 54 LYS NZ :NH3+ -135:sc= -0.159 (180deg=-1.27) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 1.27 K(o=1.3,f=-7.3!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 174:sc= -0.0061 (180deg=-0.0604) USER MOD Single : A 68 LYS NZ :NH3+ -118:sc= -0.817! (180deg=-4.84!) USER MOD Single : A 69 HEC O2A : rot 167:sc= 0 USER MOD Single : A 70 HEC O2A : rot 166:sc= 0 USER MOD Single : A 71 HEC O2D : rot 178:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.377 -11.473 -11.470 1.00 0.00 N ATOM 2 CA ALA A 1 -3.472 -11.139 -10.362 1.00 0.00 C ATOM 3 C ALA A 1 -3.749 -9.675 -10.207 1.00 0.00 C ATOM 4 O ALA A 1 -4.944 -9.378 -10.240 1.00 0.00 O ATOM 5 CB ALA A 1 -3.858 -11.820 -9.049 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.407 -12.505 -11.595 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.332 -11.122 -11.256 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.033 -11.028 -12.345 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.443 -11.436 -10.565 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.152 -11.534 -8.269 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.862 -11.511 -8.760 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.835 -12.902 -9.180 1.00 0.00 H new ATOM 13 N ASP A 2 -2.744 -8.805 -10.207 1.00 0.00 N ATOM 14 CA ASP A 2 -2.930 -7.437 -10.670 1.00 0.00 C ATOM 15 C ASP A 2 -3.585 -6.545 -9.612 1.00 0.00 C ATOM 16 O ASP A 2 -3.310 -5.346 -9.577 1.00 0.00 O ATOM 17 CB ASP A 2 -3.684 -7.391 -12.018 1.00 0.00 C ATOM 18 CG ASP A 2 -3.156 -8.392 -13.043 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.619 -9.560 -12.989 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.272 -7.988 -13.825 1.00 0.00 O ATOM 0 H ASP A 2 -1.798 -9.022 -9.893 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.936 -7.024 -10.842 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.742 -7.587 -11.841 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.611 -6.385 -12.432 1.00 0.00 H new ATOM 25 N VAL A 3 -4.403 -7.124 -8.732 1.00 0.00 N ATOM 26 CA VAL A 3 -5.053 -6.463 -7.614 1.00 0.00 C ATOM 27 C VAL A 3 -5.209 -7.497 -6.497 1.00 0.00 C ATOM 28 O VAL A 3 -5.334 -8.689 -6.780 1.00 0.00 O ATOM 29 CB VAL A 3 -6.388 -5.844 -8.076 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.384 -6.899 -8.579 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.047 -5.004 -6.973 1.00 0.00 C ATOM 0 H VAL A 3 -4.638 -8.115 -8.788 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.461 -5.633 -7.228 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.132 -5.191 -8.910 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.306 -6.409 -8.892 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.952 -7.433 -9.425 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.602 -7.605 -7.778 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.984 -4.588 -7.343 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.247 -5.634 -6.106 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.378 -4.193 -6.685 1.00 0.00 H new ATOM 41 N VAL A 4 -5.144 -7.043 -5.244 1.00 0.00 N ATOM 42 CA VAL A 4 -5.281 -7.843 -4.029 1.00 0.00 C ATOM 43 C VAL A 4 -6.146 -7.044 -3.039 1.00 0.00 C ATOM 44 O VAL A 4 -6.314 -5.833 -3.195 1.00 0.00 O ATOM 45 CB VAL A 4 -3.879 -8.184 -3.476 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.943 -9.067 -2.224 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.013 -8.902 -4.524 1.00 0.00 C ATOM 0 H VAL A 4 -4.986 -6.056 -5.041 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.775 -8.796 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.429 -7.226 -3.216 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.932 -9.278 -1.875 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.496 -8.548 -1.441 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.446 -10.003 -2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.035 -9.125 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.499 -9.831 -4.823 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.890 -8.260 -5.396 1.00 0.00 H new ATOM 57 N THR A 5 -6.757 -7.696 -2.044 1.00 0.00 N ATOM 58 CA THR A 5 -7.701 -7.049 -1.138 1.00 0.00 C ATOM 59 C THR A 5 -7.701 -7.776 0.206 1.00 0.00 C ATOM 60 O THR A 5 -7.565 -8.999 0.229 1.00 0.00 O ATOM 61 CB THR A 5 -9.098 -7.050 -1.781 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.025 -6.521 -3.092 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.103 -6.225 -0.975 1.00 0.00 C ATOM 0 H THR A 5 -6.609 -8.686 -1.848 1.00 0.00 H new ATOM 0 HA THR A 5 -7.407 -6.015 -0.959 1.00 0.00 H new ATOM 0 HB THR A 5 -9.441 -8.084 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.917 -6.526 -3.497 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.075 -6.254 -1.467 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.192 -6.639 0.029 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.759 -5.193 -0.912 1.00 0.00 H new ATOM 71 N TYR A 6 -7.814 -7.023 1.306 1.00 0.00 N ATOM 72 CA TYR A 6 -7.846 -7.520 2.674 1.00 0.00 C ATOM 73 C TYR A 6 -9.019 -6.874 3.416 1.00 0.00 C ATOM 74 O TYR A 6 -9.189 -5.652 3.391 1.00 0.00 O ATOM 75 CB TYR A 6 -6.531 -7.186 3.399 1.00 0.00 C ATOM 76 CG TYR A 6 -5.387 -8.153 3.161 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.831 -8.285 1.877 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.834 -8.878 4.236 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.784 -9.189 1.655 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.729 -9.722 4.023 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.191 -9.863 2.734 1.00 0.00 C ATOM 82 OH TYR A 6 -2.064 -10.602 2.542 1.00 0.00 O ATOM 0 H TYR A 6 -7.888 -6.007 1.258 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.968 -8.603 2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.211 -6.190 3.092 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.729 -7.142 4.470 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.211 -7.689 1.061 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.259 -8.785 5.224 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.432 -9.368 0.650 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.294 -10.262 4.851 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.792 -10.546 1.602 1.00 0.00 H new ATOM 92 N GLU A 7 -9.790 -7.698 4.125 1.00 0.00 N ATOM 93 CA GLU A 7 -10.744 -7.243 5.121 1.00 0.00 C ATOM 94 C GLU A 7 -9.966 -6.845 6.375 1.00 0.00 C ATOM 95 O GLU A 7 -8.968 -7.489 6.696 1.00 0.00 O ATOM 96 CB GLU A 7 -11.719 -8.384 5.448 1.00 0.00 C ATOM 97 CG GLU A 7 -12.317 -9.047 4.197 1.00 0.00 C ATOM 98 CD GLU A 7 -12.944 -8.037 3.249 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.616 -7.105 3.753 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.700 -8.170 2.029 1.00 0.00 O ATOM 0 H GLU A 7 -9.765 -8.712 4.018 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.313 -6.391 4.749 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.200 -9.139 6.038 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.528 -7.996 6.067 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.536 -9.597 3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.071 -9.774 4.500 1.00 0.00 H new ATOM 107 N ASN A 8 -10.399 -5.809 7.097 1.00 0.00 N ATOM 108 CA ASN A 8 -9.771 -5.417 8.351 1.00 0.00 C ATOM 109 C ASN A 8 -10.791 -4.716 9.241 1.00 0.00 C ATOM 110 O ASN A 8 -11.817 -4.227 8.777 1.00 0.00 O ATOM 111 CB ASN A 8 -8.564 -4.512 8.087 1.00 0.00 C ATOM 112 CG ASN A 8 -8.972 -3.229 7.378 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.377 -2.259 8.018 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.866 -3.200 6.053 1.00 0.00 N ATOM 0 H ASN A 8 -11.190 -5.224 6.827 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.414 -6.310 8.865 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.078 -4.268 9.031 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.833 -5.047 7.481 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.124 -2.357 5.539 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.527 -4.020 5.550 1.00 0.00 H new ATOM 121 N LYS A 9 -10.523 -4.631 10.543 1.00 0.00 N ATOM 122 CA LYS A 9 -11.506 -4.099 11.478 1.00 0.00 C ATOM 123 C LYS A 9 -11.520 -2.557 11.488 1.00 0.00 C ATOM 124 O LYS A 9 -11.988 -1.964 12.463 1.00 0.00 O ATOM 125 CB LYS A 9 -11.271 -4.739 12.857 1.00 0.00 C ATOM 126 CG LYS A 9 -12.474 -4.639 13.809 1.00 0.00 C ATOM 127 CD LYS A 9 -12.027 -4.488 15.272 1.00 0.00 C ATOM 128 CE LYS A 9 -11.841 -3.021 15.702 1.00 0.00 C ATOM 129 NZ LYS A 9 -10.834 -2.295 14.899 1.00 0.00 N ATOM 0 H LYS A 9 -9.643 -4.921 10.969 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.512 -4.368 11.157 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.017 -5.790 12.719 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.410 -4.262 13.325 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.092 -3.787 13.527 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.094 -5.530 13.707 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.765 -4.959 15.921 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.089 -5.024 15.415 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.797 -2.504 15.625 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.547 -2.993 16.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.854 -1.285 15.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.889 -2.681 15.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.050 -2.407 13.888 1.00 0.00 H new ATOM 143 N LYS A 10 -11.041 -1.900 10.423 1.00 0.00 N ATOM 144 CA LYS A 10 -11.261 -0.490 10.144 1.00 0.00 C ATOM 145 C LYS A 10 -11.811 -0.356 8.710 1.00 0.00 C ATOM 146 O LYS A 10 -11.856 0.753 8.180 1.00 0.00 O ATOM 147 CB LYS A 10 -9.947 0.281 10.403 1.00 0.00 C ATOM 148 CG LYS A 10 -10.084 1.755 10.827 1.00 0.00 C ATOM 149 CD LYS A 10 -10.097 2.751 9.658 1.00 0.00 C ATOM 150 CE LYS A 10 -11.505 3.293 9.375 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.808 3.366 7.933 1.00 0.00 N ATOM 0 H LYS A 10 -10.471 -2.359 9.713 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.007 -0.046 10.804 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.390 -0.246 11.178 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.345 0.242 9.495 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.004 1.872 11.399 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.260 2.007 11.494 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.428 3.582 9.883 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.710 2.264 8.763 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.241 2.655 9.865 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.602 4.286 9.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.616 4.003 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.979 3.730 7.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.044 2.417 7.579 1.00 0.00 H new ATOM 165 N GLY A 11 -12.268 -1.448 8.079 1.00 0.00 N ATOM 166 CA GLY A 11 -12.925 -1.407 6.781 1.00 0.00 C ATOM 167 C GLY A 11 -12.355 -2.446 5.823 1.00 0.00 C ATOM 168 O GLY A 11 -11.789 -3.457 6.230 1.00 0.00 O ATOM 0 H GLY A 11 -12.187 -2.388 8.466 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.994 -1.579 6.909 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.812 -0.413 6.348 1.00 0.00 H new ATOM 172 N ASN A 12 -12.483 -2.177 4.526 1.00 0.00 N ATOM 173 CA ASN A 12 -11.853 -2.970 3.482 1.00 0.00 C ATOM 174 C ASN A 12 -10.628 -2.202 2.998 1.00 0.00 C ATOM 175 O ASN A 12 -10.720 -0.979 2.883 1.00 0.00 O ATOM 176 CB ASN A 12 -12.857 -3.171 2.346 1.00 0.00 C ATOM 177 CG ASN A 12 -12.409 -4.305 1.441 1.00 0.00 C ATOM 178 OD1 ASN A 12 -11.729 -4.076 0.447 1.00 0.00 O ATOM 179 ND2 ASN A 12 -12.782 -5.524 1.802 1.00 0.00 N ATOM 0 H ASN A 12 -13.033 -1.395 4.170 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.547 -3.950 3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.842 -3.392 2.757 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.952 -2.251 1.768 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -12.503 -6.330 1.242 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -13.348 -5.657 2.640 1.00 0.00 H new ATOM 186 N VAL A 13 -9.493 -2.872 2.756 1.00 0.00 N ATOM 187 CA VAL A 13 -8.311 -2.248 2.168 1.00 0.00 C ATOM 188 C VAL A 13 -7.917 -3.011 0.902 1.00 0.00 C ATOM 189 O VAL A 13 -7.792 -4.234 0.923 1.00 0.00 O ATOM 190 CB VAL A 13 -7.172 -2.109 3.200 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.560 -3.440 3.654 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.036 -1.248 2.637 1.00 0.00 C ATOM 0 H VAL A 13 -9.374 -3.863 2.965 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.539 -1.225 1.870 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.643 -1.645 4.067 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.768 -3.248 4.378 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.332 -4.057 4.115 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.145 -3.962 2.792 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.243 -1.162 3.379 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.640 -1.713 1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.417 -0.256 2.396 1.00 0.00 H new ATOM 202 N THR A 14 -7.746 -2.286 -0.205 1.00 0.00 N ATOM 203 CA THR A 14 -7.338 -2.816 -1.500 1.00 0.00 C ATOM 204 C THR A 14 -5.867 -2.470 -1.729 1.00 0.00 C ATOM 205 O THR A 14 -5.435 -1.371 -1.379 1.00 0.00 O ATOM 206 CB THR A 14 -8.249 -2.223 -2.587 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.584 -2.587 -2.301 1.00 0.00 O ATOM 208 CG2 THR A 14 -7.913 -2.738 -3.990 1.00 0.00 C ATOM 0 H THR A 14 -7.894 -1.277 -0.221 1.00 0.00 H new ATOM 0 HA THR A 14 -7.438 -3.901 -1.535 1.00 0.00 H new ATOM 0 HB THR A 14 -8.103 -1.143 -2.580 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.178 -2.214 -2.985 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.589 -2.285 -4.715 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.885 -2.474 -4.238 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.026 -3.822 -4.017 1.00 0.00 H new ATOM 216 N PHE A 15 -5.105 -3.399 -2.312 1.00 0.00 N ATOM 217 CA PHE A 15 -3.785 -3.141 -2.873 1.00 0.00 C ATOM 218 C PHE A 15 -3.967 -3.313 -4.376 1.00 0.00 C ATOM 219 O PHE A 15 -4.457 -4.369 -4.773 1.00 0.00 O ATOM 220 CB PHE A 15 -2.750 -4.184 -2.395 1.00 0.00 C ATOM 221 CG PHE A 15 -2.725 -4.564 -0.923 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.135 -3.647 0.055 1.00 0.00 C ATOM 223 CD2 PHE A 15 -2.267 -5.836 -0.524 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.196 -4.022 1.408 1.00 0.00 C ATOM 225 CE2 PHE A 15 -2.261 -6.191 0.836 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.759 -5.299 1.800 1.00 0.00 C ATOM 0 H PHE A 15 -5.399 -4.371 -2.407 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.423 -2.157 -2.575 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.910 -5.096 -2.970 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.760 -3.812 -2.657 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.407 -2.643 -0.234 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.920 -6.540 -1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.578 -3.331 2.145 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.873 -7.152 1.140 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.806 -5.593 2.838 1.00 0.00 H new ATOM 236 N ASP A 16 -3.548 -2.368 -5.221 1.00 0.00 N ATOM 237 CA ASP A 16 -3.334 -2.790 -6.597 1.00 0.00 C ATOM 238 C ASP A 16 -1.949 -3.397 -6.614 1.00 0.00 C ATOM 239 O ASP A 16 -1.129 -3.120 -5.738 1.00 0.00 O ATOM 240 CB ASP A 16 -3.404 -1.686 -7.645 1.00 0.00 C ATOM 241 CG ASP A 16 -4.584 -0.752 -7.474 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.727 -1.247 -7.548 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.288 0.448 -7.296 1.00 0.00 O ATOM 0 H ASP A 16 -3.364 -1.389 -5.002 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.138 -3.472 -6.872 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.484 -1.103 -7.607 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.453 -2.140 -8.635 1.00 0.00 H new ATOM 248 N HIS A 17 -1.687 -4.183 -7.645 1.00 0.00 N ATOM 249 CA HIS A 17 -0.365 -4.683 -7.926 1.00 0.00 C ATOM 250 C HIS A 17 0.043 -4.131 -9.284 1.00 0.00 C ATOM 251 O HIS A 17 1.020 -3.391 -9.382 1.00 0.00 O ATOM 252 CB HIS A 17 -0.400 -6.219 -7.812 1.00 0.00 C ATOM 253 CG HIS A 17 0.857 -6.877 -7.295 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.231 -8.182 -7.523 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.795 -6.324 -6.465 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.399 -8.385 -6.892 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.798 -7.274 -6.247 1.00 0.00 N ATOM 0 H HIS A 17 -2.396 -4.490 -8.311 1.00 0.00 H new ATOM 0 HA HIS A 17 0.397 -4.357 -7.219 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.226 -6.495 -7.157 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.623 -6.631 -8.796 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.715 -8.870 -8.072 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.765 -5.327 -6.051 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.945 -9.317 -6.901 1.00 0.00 H new ATOM 265 N LYS A 18 -0.757 -4.407 -10.315 1.00 0.00 N ATOM 266 CA LYS A 18 -0.459 -3.931 -11.660 1.00 0.00 C ATOM 267 C LYS A 18 -0.674 -2.420 -11.717 1.00 0.00 C ATOM 268 O LYS A 18 0.246 -1.682 -12.054 1.00 0.00 O ATOM 269 CB LYS A 18 -1.284 -4.706 -12.697 1.00 0.00 C ATOM 270 CG LYS A 18 -0.710 -4.703 -14.122 1.00 0.00 C ATOM 271 CD LYS A 18 -1.016 -3.431 -14.925 1.00 0.00 C ATOM 272 CE LYS A 18 -0.516 -3.615 -16.369 1.00 0.00 C ATOM 273 NZ LYS A 18 -0.951 -2.521 -17.259 1.00 0.00 N ATOM 0 H LYS A 18 -1.613 -4.956 -10.241 1.00 0.00 H new ATOM 0 HA LYS A 18 0.586 -4.118 -11.909 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.380 -5.739 -12.363 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.289 -4.286 -12.726 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.371 -4.832 -14.066 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.106 -5.563 -14.662 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.088 -3.232 -14.921 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.530 -2.570 -14.466 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.573 -3.669 -16.369 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.882 -4.565 -16.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.418 -2.567 -18.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.967 -2.618 -17.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.774 -1.606 -16.797 1.00 0.00 H new ATOM 287 N ALA A 19 -1.879 -1.956 -11.366 1.00 0.00 N ATOM 288 CA ALA A 19 -2.227 -0.542 -11.469 1.00 0.00 C ATOM 289 C ALA A 19 -1.298 0.336 -10.623 1.00 0.00 C ATOM 290 O ALA A 19 -0.935 1.429 -11.052 1.00 0.00 O ATOM 291 CB ALA A 19 -3.699 -0.313 -11.125 1.00 0.00 C ATOM 0 H ALA A 19 -2.630 -2.546 -11.007 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.082 -0.241 -12.506 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.932 0.749 -11.210 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.326 -0.878 -11.815 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.890 -0.646 -10.105 1.00 0.00 H new ATOM 297 N HIS A 20 -0.864 -0.139 -9.446 1.00 0.00 N ATOM 298 CA HIS A 20 0.156 0.589 -8.699 1.00 0.00 C ATOM 299 C HIS A 20 1.467 0.514 -9.507 1.00 0.00 C ATOM 300 O HIS A 20 2.065 1.547 -9.822 1.00 0.00 O ATOM 301 CB HIS A 20 0.287 0.057 -7.252 1.00 0.00 C ATOM 302 CG HIS A 20 -0.569 0.726 -6.183 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.943 0.809 -6.152 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.119 1.355 -5.043 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.300 1.440 -5.026 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.227 1.814 -4.308 1.00 0.00 N ATOM 0 H HIS A 20 -1.195 -0.998 -9.006 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.121 1.637 -8.580 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.047 -1.006 -7.260 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.331 0.146 -6.953 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.580 0.451 -6.864 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.916 1.476 -4.760 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.322 1.625 -4.732 1.00 0.00 H new ATOM 314 N ALA A 21 1.913 -0.697 -9.871 1.00 0.00 N ATOM 315 CA ALA A 21 3.150 -0.901 -10.622 1.00 0.00 C ATOM 316 C ALA A 21 3.302 0.013 -11.840 1.00 0.00 C ATOM 317 O ALA A 21 4.422 0.438 -12.106 1.00 0.00 O ATOM 318 CB ALA A 21 3.329 -2.362 -11.032 1.00 0.00 C ATOM 0 H ALA A 21 1.421 -1.562 -9.650 1.00 0.00 H new ATOM 0 HA ALA A 21 3.944 -0.625 -9.928 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.260 -2.472 -11.588 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.362 -2.989 -10.141 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.493 -2.669 -11.660 1.00 0.00 H new ATOM 324 N GLU A 22 2.225 0.327 -12.570 1.00 0.00 N ATOM 325 CA GLU A 22 2.304 1.237 -13.712 1.00 0.00 C ATOM 326 C GLU A 22 3.059 2.527 -13.386 1.00 0.00 C ATOM 327 O GLU A 22 3.843 3.003 -14.203 1.00 0.00 O ATOM 328 CB GLU A 22 0.913 1.580 -14.255 1.00 0.00 C ATOM 329 CG GLU A 22 0.169 0.317 -14.677 1.00 0.00 C ATOM 330 CD GLU A 22 -0.973 0.623 -15.630 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.813 1.473 -15.278 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.993 -0.037 -16.693 1.00 0.00 O ATOM 0 H GLU A 22 1.290 -0.037 -12.388 1.00 0.00 H new ATOM 0 HA GLU A 22 2.866 0.704 -14.479 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.340 2.107 -13.492 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.006 2.254 -15.106 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.866 -0.372 -15.155 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.221 -0.187 -13.793 1.00 0.00 H new ATOM 339 N LYS A 23 2.819 3.100 -12.203 1.00 0.00 N ATOM 340 CA LYS A 23 3.539 4.266 -11.746 1.00 0.00 C ATOM 341 C LYS A 23 4.775 3.816 -10.964 1.00 0.00 C ATOM 342 O LYS A 23 5.859 4.363 -11.146 1.00 0.00 O ATOM 343 CB LYS A 23 2.566 5.144 -10.945 1.00 0.00 C ATOM 344 CG LYS A 23 3.312 6.141 -10.057 1.00 0.00 C ATOM 345 CD LYS A 23 2.512 7.417 -9.764 1.00 0.00 C ATOM 346 CE LYS A 23 2.499 8.360 -10.980 1.00 0.00 C ATOM 347 NZ LYS A 23 1.858 9.653 -10.668 1.00 0.00 N ATOM 0 H LYS A 23 2.118 2.760 -11.544 1.00 0.00 H new ATOM 0 HA LYS A 23 3.912 4.875 -12.570 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.913 5.684 -11.631 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.928 4.512 -10.328 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.566 5.656 -9.114 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.251 6.413 -10.539 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.489 7.154 -9.494 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.945 7.932 -8.906 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.521 8.533 -11.316 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.970 7.882 -11.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.732 10.198 -11.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.931 9.484 -10.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.460 10.189 -10.010 1.00 0.00 H new ATOM 361 N LEU A 24 4.601 2.866 -10.045 1.00 0.00 N ATOM 362 CA LEU A 24 5.611 2.522 -9.066 1.00 0.00 C ATOM 363 C LEU A 24 6.835 1.801 -9.628 1.00 0.00 C ATOM 364 O LEU A 24 7.955 2.117 -9.240 1.00 0.00 O ATOM 365 CB LEU A 24 4.961 1.658 -7.994 1.00 0.00 C ATOM 366 CG LEU A 24 4.245 2.534 -6.960 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.851 3.016 -7.358 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.077 1.727 -5.682 1.00 0.00 C ATOM 0 H LEU A 24 3.747 2.315 -9.965 1.00 0.00 H new ATOM 0 HA LEU A 24 5.990 3.463 -8.667 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.249 0.972 -8.453 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.718 1.049 -7.501 1.00 0.00 H new ATOM 0 HG LEU A 24 4.871 3.420 -6.853 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.435 3.627 -6.557 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.918 3.610 -8.270 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.204 2.156 -7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.569 2.334 -4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.485 0.836 -5.890 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.057 1.432 -5.306 1.00 0.00 H new ATOM 380 N GLY A 25 6.629 0.787 -10.466 1.00 0.00 N ATOM 381 CA GLY A 25 7.736 0.061 -11.063 1.00 0.00 C ATOM 382 C GLY A 25 8.392 -0.958 -10.128 1.00 0.00 C ATOM 383 O GLY A 25 9.613 -1.081 -10.125 1.00 0.00 O ATOM 0 H GLY A 25 5.706 0.454 -10.743 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.379 -0.456 -11.954 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.491 0.776 -11.391 1.00 0.00 H new ATOM 387 N CYS A 26 7.579 -1.697 -9.364 1.00 0.00 N ATOM 388 CA CYS A 26 7.975 -2.805 -8.486 1.00 0.00 C ATOM 389 C CYS A 26 8.850 -2.341 -7.316 1.00 0.00 C ATOM 390 O CYS A 26 8.404 -2.335 -6.164 1.00 0.00 O ATOM 391 CB CYS A 26 8.598 -3.984 -9.216 1.00 0.00 C ATOM 392 SG CYS A 26 7.834 -4.478 -10.793 1.00 0.00 S ATOM 0 H CYS A 26 6.573 -1.529 -9.340 1.00 0.00 H new ATOM 0 HA CYS A 26 7.038 -3.176 -8.071 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.645 -3.750 -9.406 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.580 -4.844 -8.547 1.00 0.00 H new ATOM 397 N ASP A 27 10.083 -1.918 -7.603 1.00 0.00 N ATOM 398 CA ASP A 27 11.123 -1.612 -6.626 1.00 0.00 C ATOM 399 C ASP A 27 10.873 -0.299 -5.863 1.00 0.00 C ATOM 400 O ASP A 27 11.765 0.215 -5.195 1.00 0.00 O ATOM 401 CB ASP A 27 12.493 -1.618 -7.320 1.00 0.00 C ATOM 402 CG ASP A 27 12.864 -2.999 -7.841 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.492 -3.291 -8.996 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.508 -3.747 -7.072 1.00 0.00 O ATOM 0 H ASP A 27 10.394 -1.774 -8.564 1.00 0.00 H new ATOM 0 HA ASP A 27 11.102 -2.391 -5.864 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.483 -0.909 -8.148 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.256 -1.278 -6.619 1.00 0.00 H new ATOM 409 N ALA A 28 9.657 0.254 -5.949 1.00 0.00 N ATOM 410 CA ALA A 28 9.181 1.316 -5.073 1.00 0.00 C ATOM 411 C ALA A 28 8.447 0.732 -3.859 1.00 0.00 C ATOM 412 O ALA A 28 8.271 1.433 -2.865 1.00 0.00 O ATOM 413 CB ALA A 28 8.265 2.252 -5.860 1.00 0.00 C ATOM 0 H ALA A 28 8.968 -0.034 -6.644 1.00 0.00 H new ATOM 0 HA ALA A 28 10.036 1.882 -4.703 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.908 3.047 -5.205 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.818 2.688 -6.692 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.414 1.690 -6.245 1.00 0.00 H new ATOM 419 N CYS A 29 7.998 -0.528 -3.946 1.00 0.00 N ATOM 420 CA CYS A 29 7.443 -1.279 -2.822 1.00 0.00 C ATOM 421 C CYS A 29 8.437 -2.372 -2.429 1.00 0.00 C ATOM 422 O CYS A 29 8.769 -2.531 -1.257 1.00 0.00 O ATOM 423 CB CYS A 29 6.121 -1.904 -3.189 1.00 0.00 C ATOM 424 SG CYS A 29 4.797 -0.675 -3.362 1.00 0.00 S ATOM 0 H CYS A 29 8.013 -1.059 -4.817 1.00 0.00 H new ATOM 0 HA CYS A 29 7.274 -0.599 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.229 -2.452 -4.125 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.841 -2.630 -2.426 1.00 0.00 H new ATOM 429 N HIS A 30 8.890 -3.144 -3.420 1.00 0.00 N ATOM 430 CA HIS A 30 9.910 -4.165 -3.260 1.00 0.00 C ATOM 431 C HIS A 30 11.298 -3.529 -3.354 1.00 0.00 C ATOM 432 O HIS A 30 11.410 -2.308 -3.445 1.00 0.00 O ATOM 433 CB HIS A 30 9.676 -5.207 -4.356 1.00 0.00 C ATOM 434 CG HIS A 30 8.349 -5.901 -4.199 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.024 -6.808 -3.217 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.264 -5.765 -5.020 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.773 -7.229 -3.465 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.267 -6.626 -4.550 1.00 0.00 N ATOM 0 H HIS A 30 8.544 -3.069 -4.377 1.00 0.00 H new ATOM 0 HA HIS A 30 9.853 -4.647 -2.284 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.719 -4.723 -5.332 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.477 -5.946 -4.331 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.621 -7.105 -2.445 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.190 -5.111 -5.876 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.244 -7.958 -2.869 1.00 0.00 H new ATOM 446 N GLU A 31 12.351 -4.354 -3.357 1.00 0.00 N ATOM 447 CA GLU A 31 13.706 -3.925 -3.670 1.00 0.00 C ATOM 448 C GLU A 31 14.523 -5.152 -4.086 1.00 0.00 C ATOM 449 O GLU A 31 14.773 -6.032 -3.265 1.00 0.00 O ATOM 450 CB GLU A 31 14.338 -3.211 -2.464 1.00 0.00 C ATOM 451 CG GLU A 31 15.670 -2.544 -2.836 1.00 0.00 C ATOM 452 CD GLU A 31 16.308 -1.862 -1.632 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.663 -2.600 -0.688 1.00 0.00 O ATOM 454 OE2 GLU A 31 16.430 -0.618 -1.675 1.00 0.00 O ATOM 0 H GLU A 31 12.279 -5.348 -3.139 1.00 0.00 H new ATOM 0 HA GLU A 31 13.691 -3.211 -4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.648 -2.458 -2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.502 -3.929 -1.660 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.354 -3.293 -3.236 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.503 -1.811 -3.625 1.00 0.00 H new ATOM 461 N GLY A 32 14.931 -5.222 -5.355 1.00 0.00 N ATOM 462 CA GLY A 32 15.974 -6.115 -5.836 1.00 0.00 C ATOM 463 C GLY A 32 15.695 -7.588 -5.543 1.00 0.00 C ATOM 464 O GLY A 32 16.542 -8.262 -4.961 1.00 0.00 O ATOM 0 H GLY A 32 14.531 -4.641 -6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.088 -5.982 -6.912 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.922 -5.834 -5.377 1.00 0.00 H new ATOM 468 N THR A 33 14.538 -8.075 -6.012 1.00 0.00 N ATOM 469 CA THR A 33 13.975 -9.427 -5.927 1.00 0.00 C ATOM 470 C THR A 33 12.687 -9.353 -5.101 1.00 0.00 C ATOM 471 O THR A 33 12.752 -9.376 -3.872 1.00 0.00 O ATOM 472 CB THR A 33 14.935 -10.491 -5.365 1.00 0.00 C ATOM 473 OG1 THR A 33 16.102 -10.572 -6.157 1.00 0.00 O ATOM 474 CG2 THR A 33 14.302 -11.888 -5.371 1.00 0.00 C ATOM 0 H THR A 33 13.902 -7.458 -6.518 1.00 0.00 H new ATOM 0 HA THR A 33 13.775 -9.762 -6.945 1.00 0.00 H new ATOM 0 HB THR A 33 15.166 -10.187 -4.344 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.741 -9.887 -5.869 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.011 -12.610 -4.967 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.401 -11.882 -4.758 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.043 -12.166 -6.393 1.00 0.00 H new ATOM 482 N PRO A 34 11.510 -9.245 -5.735 1.00 0.00 N ATOM 483 CA PRO A 34 10.259 -9.140 -5.009 1.00 0.00 C ATOM 484 C PRO A 34 9.873 -10.496 -4.414 1.00 0.00 C ATOM 485 O PRO A 34 10.253 -11.548 -4.927 1.00 0.00 O ATOM 486 CB PRO A 34 9.244 -8.647 -6.037 1.00 0.00 C ATOM 487 CG PRO A 34 9.756 -9.246 -7.344 1.00 0.00 C ATOM 488 CD PRO A 34 11.275 -9.223 -7.171 1.00 0.00 C ATOM 0 HA PRO A 34 10.318 -8.455 -4.163 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.236 -8.990 -5.804 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.209 -7.558 -6.079 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.384 -10.259 -7.495 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.441 -8.659 -8.206 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.737 -10.083 -7.656 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.707 -8.331 -7.624 1.00 0.00 H new ATOM 496 N ALA A 35 9.107 -10.460 -3.323 1.00 0.00 N ATOM 497 CA ALA A 35 8.635 -11.612 -2.574 1.00 0.00 C ATOM 498 C ALA A 35 7.510 -11.103 -1.675 1.00 0.00 C ATOM 499 O ALA A 35 7.187 -9.915 -1.723 1.00 0.00 O ATOM 500 CB ALA A 35 9.784 -12.214 -1.755 1.00 0.00 C ATOM 0 H ALA A 35 8.786 -9.579 -2.922 1.00 0.00 H new ATOM 0 HA ALA A 35 8.271 -12.404 -3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.420 -13.077 -1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.584 -12.527 -2.426 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.165 -11.467 -1.059 1.00 0.00 H new ATOM 506 N LYS A 36 6.897 -11.973 -0.867 1.00 0.00 N ATOM 507 CA LYS A 36 5.780 -11.556 -0.034 1.00 0.00 C ATOM 508 C LYS A 36 6.227 -10.531 1.020 1.00 0.00 C ATOM 509 O LYS A 36 6.974 -10.869 1.935 1.00 0.00 O ATOM 510 CB LYS A 36 5.012 -12.767 0.530 1.00 0.00 C ATOM 511 CG LYS A 36 5.774 -13.586 1.584 1.00 0.00 C ATOM 512 CD LYS A 36 5.327 -13.265 3.024 1.00 0.00 C ATOM 513 CE LYS A 36 3.943 -13.817 3.412 1.00 0.00 C ATOM 514 NZ LYS A 36 3.908 -15.293 3.468 1.00 0.00 N ATOM 0 H LYS A 36 7.155 -12.956 -0.776 1.00 0.00 H new ATOM 0 HA LYS A 36 5.054 -11.031 -0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.080 -12.414 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.745 -13.426 -0.296 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.625 -14.648 1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.842 -13.391 1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.068 -13.664 3.716 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.320 -12.183 3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.656 -13.415 4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.203 -13.468 2.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.973 -15.606 3.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.087 -15.681 2.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.639 -15.633 4.125 1.00 0.00 H new ATOM 528 N ILE A 37 5.786 -9.276 0.892 1.00 0.00 N ATOM 529 CA ILE A 37 6.042 -8.260 1.903 1.00 0.00 C ATOM 530 C ILE A 37 5.228 -8.609 3.150 1.00 0.00 C ATOM 531 O ILE A 37 4.062 -8.992 3.059 1.00 0.00 O ATOM 532 CB ILE A 37 5.700 -6.853 1.374 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.531 -6.544 0.112 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.948 -5.787 2.454 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.234 -5.170 -0.498 1.00 0.00 C ATOM 0 H ILE A 37 5.248 -8.944 0.092 1.00 0.00 H new ATOM 0 HA ILE A 37 7.102 -8.245 2.156 1.00 0.00 H new ATOM 0 HB ILE A 37 4.642 -6.831 1.113 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.590 -6.600 0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.339 -7.313 -0.636 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.700 -4.803 2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.323 -5.997 3.322 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.997 -5.805 2.749 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.855 -5.022 -1.382 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.183 -5.117 -0.780 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.453 -4.392 0.234 1.00 0.00 H new ATOM 547 N ALA A 38 5.840 -8.467 4.326 1.00 0.00 N ATOM 548 CA ALA A 38 5.186 -8.717 5.602 1.00 0.00 C ATOM 549 C ALA A 38 4.305 -7.522 5.976 1.00 0.00 C ATOM 550 O ALA A 38 4.603 -6.796 6.925 1.00 0.00 O ATOM 551 CB ALA A 38 6.246 -9.014 6.668 1.00 0.00 C ATOM 0 H ALA A 38 6.812 -8.172 4.416 1.00 0.00 H new ATOM 0 HA ALA A 38 4.536 -9.589 5.529 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.758 -9.201 7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.820 -9.893 6.375 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.915 -8.159 6.764 1.00 0.00 H new ATOM 557 N ILE A 39 3.225 -7.307 5.223 1.00 0.00 N ATOM 558 CA ILE A 39 2.241 -6.290 5.571 1.00 0.00 C ATOM 559 C ILE A 39 1.619 -6.633 6.928 1.00 0.00 C ATOM 560 O ILE A 39 1.296 -7.788 7.198 1.00 0.00 O ATOM 561 CB ILE A 39 1.186 -6.139 4.461 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.811 -5.674 3.133 1.00 0.00 C ATOM 563 CG2 ILE A 39 0.062 -5.176 4.875 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.544 -4.328 3.194 1.00 0.00 C ATOM 0 H ILE A 39 3.013 -7.825 4.370 1.00 0.00 H new ATOM 0 HA ILE A 39 2.731 -5.320 5.658 1.00 0.00 H new ATOM 0 HB ILE A 39 0.757 -7.129 4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.512 -6.436 2.793 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.023 -5.607 2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.664 -5.095 4.066 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.432 -5.556 5.769 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.484 -4.193 5.084 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.948 -4.089 2.210 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.847 -3.548 3.499 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.358 -4.390 3.916 1.00 0.00 H new ATOM 576 N ASP A 40 1.486 -5.612 7.778 1.00 0.00 N ATOM 577 CA ASP A 40 1.018 -5.682 9.151 1.00 0.00 C ATOM 578 C ASP A 40 0.772 -4.236 9.579 1.00 0.00 C ATOM 579 O ASP A 40 1.347 -3.320 8.983 1.00 0.00 O ATOM 580 CB ASP A 40 2.103 -6.339 10.023 1.00 0.00 C ATOM 581 CG ASP A 40 1.781 -6.363 11.510 1.00 0.00 C ATOM 582 OD1 ASP A 40 0.588 -6.249 11.859 1.00 0.00 O ATOM 583 OD2 ASP A 40 2.755 -6.428 12.291 1.00 0.00 O ATOM 0 H ASP A 40 1.719 -4.658 7.502 1.00 0.00 H new ATOM 0 HA ASP A 40 0.111 -6.277 9.255 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.258 -7.362 9.680 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.043 -5.807 9.875 1.00 0.00 H new ATOM 588 N LYS A 41 0.013 -4.021 10.654 1.00 0.00 N ATOM 589 CA LYS A 41 -0.188 -2.720 11.285 1.00 0.00 C ATOM 590 C LYS A 41 1.065 -2.246 12.046 1.00 0.00 C ATOM 591 O LYS A 41 1.029 -1.255 12.772 1.00 0.00 O ATOM 592 CB LYS A 41 -1.425 -2.797 12.194 1.00 0.00 C ATOM 593 CG LYS A 41 -1.998 -1.412 12.541 1.00 0.00 C ATOM 594 CD LYS A 41 -2.521 -1.343 13.980 1.00 0.00 C ATOM 595 CE LYS A 41 -1.345 -1.216 14.964 1.00 0.00 C ATOM 596 NZ LYS A 41 -1.792 -1.160 16.371 1.00 0.00 N ATOM 0 H LYS A 41 -0.494 -4.772 11.123 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.361 -1.971 10.513 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.195 -3.391 11.702 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.161 -3.317 13.115 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.225 -0.656 12.401 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.807 -1.173 11.851 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.192 -0.491 14.091 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.101 -2.237 14.208 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.672 -2.063 14.833 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.775 -0.317 14.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.964 -1.075 16.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.413 -0.337 16.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.313 -2.029 16.604 1.00 0.00 H new ATOM 610 N LYS A 42 2.184 -2.941 11.861 1.00 0.00 N ATOM 611 CA LYS A 42 3.521 -2.541 12.261 1.00 0.00 C ATOM 612 C LYS A 42 4.250 -1.884 11.077 1.00 0.00 C ATOM 613 O LYS A 42 5.198 -1.132 11.288 1.00 0.00 O ATOM 614 CB LYS A 42 4.237 -3.807 12.747 1.00 0.00 C ATOM 615 CG LYS A 42 5.578 -3.557 13.441 1.00 0.00 C ATOM 616 CD LYS A 42 6.283 -4.869 13.827 1.00 0.00 C ATOM 617 CE LYS A 42 5.464 -5.772 14.769 1.00 0.00 C ATOM 618 NZ LYS A 42 4.589 -6.728 14.052 1.00 0.00 N ATOM 0 H LYS A 42 2.176 -3.851 11.400 1.00 0.00 H new ATOM 0 HA LYS A 42 3.499 -1.801 13.061 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.580 -4.338 13.436 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.402 -4.465 11.894 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.225 -2.979 12.781 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.416 -2.956 14.336 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.514 -5.425 12.919 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.233 -4.631 14.305 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.146 -6.327 15.412 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.851 -5.147 15.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.772 -6.966 14.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.256 -6.297 13.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.124 -7.593 13.836 1.00 0.00 H new ATOM 632 N SER A 43 3.831 -2.189 9.840 1.00 0.00 N ATOM 633 CA SER A 43 4.530 -1.809 8.617 1.00 0.00 C ATOM 634 C SER A 43 3.664 -0.853 7.788 1.00 0.00 C ATOM 635 O SER A 43 4.077 0.276 7.501 1.00 0.00 O ATOM 636 CB SER A 43 4.904 -3.085 7.845 1.00 0.00 C ATOM 637 OG SER A 43 5.778 -2.784 6.778 1.00 0.00 O ATOM 0 H SER A 43 2.977 -2.719 9.665 1.00 0.00 H new ATOM 0 HA SER A 43 5.449 -1.273 8.852 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.378 -3.798 8.519 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.002 -3.561 7.460 1.00 0.00 H new ATOM 0 HG SER A 43 6.006 -3.608 6.300 1.00 0.00 H new ATOM 643 N ALA A 44 2.443 -1.288 7.435 1.00 0.00 N ATOM 644 CA ALA A 44 1.416 -0.506 6.728 1.00 0.00 C ATOM 645 C ALA A 44 1.316 0.897 7.315 1.00 0.00 C ATOM 646 O ALA A 44 1.230 1.918 6.632 1.00 0.00 O ATOM 647 CB ALA A 44 0.080 -1.228 6.885 1.00 0.00 C ATOM 0 H ALA A 44 2.131 -2.236 7.644 1.00 0.00 H new ATOM 0 HA ALA A 44 1.680 -0.415 5.674 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.699 -0.667 6.369 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.154 -2.227 6.455 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.169 -1.306 7.943 1.00 0.00 H new ATOM 653 N HIS A 45 1.358 0.885 8.637 1.00 0.00 N ATOM 654 CA HIS A 45 1.114 2.003 9.524 1.00 0.00 C ATOM 655 C HIS A 45 2.362 2.823 9.808 1.00 0.00 C ATOM 656 O HIS A 45 2.287 3.780 10.575 1.00 0.00 O ATOM 657 CB HIS A 45 0.517 1.458 10.815 1.00 0.00 C ATOM 658 CG HIS A 45 -0.978 1.448 10.755 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.785 2.058 11.677 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.753 1.069 9.688 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.030 2.029 11.188 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.064 1.445 9.976 1.00 0.00 N ATOM 0 H HIS A 45 1.579 0.032 9.151 1.00 0.00 H new ATOM 0 HA HIS A 45 0.421 2.688 9.035 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.884 0.447 10.990 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.846 2.067 11.657 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.493 2.459 12.568 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.411 0.572 8.792 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.896 2.423 11.700 1.00 0.00 H new ATOM 670 N LYS A 46 3.489 2.458 9.200 1.00 0.00 N ATOM 671 CA LYS A 46 4.734 3.176 9.361 1.00 0.00 C ATOM 672 C LYS A 46 5.054 3.761 7.996 1.00 0.00 C ATOM 673 O LYS A 46 4.659 4.891 7.717 1.00 0.00 O ATOM 674 CB LYS A 46 5.801 2.236 9.943 1.00 0.00 C ATOM 675 CG LYS A 46 7.124 2.976 10.162 1.00 0.00 C ATOM 676 CD LYS A 46 8.117 2.096 10.928 1.00 0.00 C ATOM 677 CE LYS A 46 9.423 2.875 11.136 1.00 0.00 C ATOM 678 NZ LYS A 46 10.436 2.083 11.861 1.00 0.00 N ATOM 0 H LYS A 46 3.556 1.651 8.580 1.00 0.00 H new ATOM 0 HA LYS A 46 4.684 3.996 10.077 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.450 1.823 10.889 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.958 1.395 9.267 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.550 3.261 9.200 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.944 3.897 10.717 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.696 1.804 11.890 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.311 1.178 10.373 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.823 3.174 10.167 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.214 3.790 11.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.301 2.649 11.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.066 1.818 12.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.656 1.223 11.320 1.00 0.00 H new ATOM 692 N ASP A 47 5.696 2.965 7.140 1.00 0.00 N ATOM 693 CA ASP A 47 6.161 3.417 5.839 1.00 0.00 C ATOM 694 C ASP A 47 5.855 2.410 4.729 1.00 0.00 C ATOM 695 O ASP A 47 6.349 2.562 3.615 1.00 0.00 O ATOM 696 CB ASP A 47 7.650 3.791 5.921 1.00 0.00 C ATOM 697 CG ASP A 47 7.848 5.142 6.601 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.559 6.163 5.935 1.00 0.00 O ATOM 699 OD2 ASP A 47 8.275 5.118 7.777 1.00 0.00 O ATOM 0 H ASP A 47 5.906 1.986 7.335 1.00 0.00 H new ATOM 0 HA ASP A 47 5.607 4.314 5.564 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.190 3.022 6.473 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.075 3.821 4.918 1.00 0.00 H new ATOM 704 N ALA A 48 5.012 1.405 4.991 1.00 0.00 N ATOM 705 CA ALA A 48 4.538 0.534 3.925 1.00 0.00 C ATOM 706 C ALA A 48 3.330 1.146 3.216 1.00 0.00 C ATOM 707 O ALA A 48 3.330 1.188 1.986 1.00 0.00 O ATOM 708 CB ALA A 48 4.240 -0.860 4.462 1.00 0.00 C ATOM 0 H ALA A 48 4.652 1.182 5.919 1.00 0.00 H new ATOM 0 HA ALA A 48 5.329 0.434 3.181 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.887 -1.495 3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.147 -1.287 4.889 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.472 -0.796 5.233 1.00 0.00 H new ATOM 714 N CYS A 49 2.304 1.599 3.960 1.00 0.00 N ATOM 715 CA CYS A 49 1.106 2.184 3.362 1.00 0.00 C ATOM 716 C CYS A 49 1.044 3.702 3.609 1.00 0.00 C ATOM 717 O CYS A 49 1.175 4.460 2.650 1.00 0.00 O ATOM 718 CB CYS A 49 -0.175 1.442 3.692 1.00 0.00 C ATOM 719 SG CYS A 49 -0.227 -0.335 3.262 1.00 0.00 S ATOM 0 H CYS A 49 2.288 1.567 4.979 1.00 0.00 H new ATOM 0 HA CYS A 49 1.195 2.052 2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.359 1.539 4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.999 1.940 3.181 1.00 0.00 H new ATOM 724 N LYS A 50 0.859 4.199 4.846 1.00 0.00 N ATOM 725 CA LYS A 50 0.781 5.646 5.091 1.00 0.00 C ATOM 726 C LYS A 50 2.095 6.435 4.897 1.00 0.00 C ATOM 727 O LYS A 50 2.530 7.113 5.825 1.00 0.00 O ATOM 728 CB LYS A 50 0.219 5.898 6.499 1.00 0.00 C ATOM 729 CG LYS A 50 1.105 5.306 7.612 1.00 0.00 C ATOM 730 CD LYS A 50 1.657 6.310 8.642 1.00 0.00 C ATOM 731 CE LYS A 50 0.647 6.711 9.723 1.00 0.00 C ATOM 732 NZ LYS A 50 -0.461 7.510 9.171 1.00 0.00 N ATOM 0 H LYS A 50 0.762 3.624 5.683 1.00 0.00 H new ATOM 0 HA LYS A 50 0.115 6.030 4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.115 6.972 6.657 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.780 5.467 6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.528 4.550 8.144 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.947 4.795 7.145 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.535 5.877 9.122 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.989 7.207 8.119 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.247 5.814 10.197 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.155 7.283 10.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.987 7.958 9.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.079 8.245 8.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.100 6.892 8.632 1.00 0.00 H new ATOM 746 N THR A 51 2.699 6.451 3.708 1.00 0.00 N ATOM 747 CA THR A 51 3.840 7.333 3.441 1.00 0.00 C ATOM 748 C THR A 51 3.825 7.782 1.976 1.00 0.00 C ATOM 749 O THR A 51 3.437 8.915 1.681 1.00 0.00 O ATOM 750 CB THR A 51 5.149 6.709 3.984 1.00 0.00 C ATOM 751 OG1 THR A 51 6.145 7.674 4.244 1.00 0.00 O ATOM 752 CG2 THR A 51 5.777 5.606 3.126 1.00 0.00 C ATOM 0 H THR A 51 2.421 5.868 2.918 1.00 0.00 H new ATOM 0 HA THR A 51 3.764 8.267 3.997 1.00 0.00 H new ATOM 0 HB THR A 51 4.805 6.243 4.907 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.715 7.366 4.979 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.687 5.246 3.606 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.072 4.782 3.020 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.020 6.005 2.141 1.00 0.00 H new ATOM 760 N CYS A 52 4.149 6.883 1.044 1.00 0.00 N ATOM 761 CA CYS A 52 3.922 7.099 -0.372 1.00 0.00 C ATOM 762 C CYS A 52 2.408 7.155 -0.558 1.00 0.00 C ATOM 763 O CYS A 52 1.729 6.271 -0.049 1.00 0.00 O ATOM 764 CB CYS A 52 4.503 5.947 -1.148 1.00 0.00 C ATOM 765 SG CYS A 52 4.134 6.169 -2.908 1.00 0.00 S ATOM 0 H CYS A 52 4.578 5.983 1.260 1.00 0.00 H new ATOM 0 HA CYS A 52 4.392 8.016 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.581 5.896 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.085 5.005 -0.792 1.00 0.00 H new ATOM 770 N HIS A 53 1.904 8.210 -1.214 1.00 0.00 N ATOM 771 CA HIS A 53 0.498 8.535 -1.481 1.00 0.00 C ATOM 772 C HIS A 53 0.377 10.052 -1.583 1.00 0.00 C ATOM 773 O HIS A 53 -0.064 10.576 -2.612 1.00 0.00 O ATOM 774 CB HIS A 53 -0.481 8.011 -0.404 1.00 0.00 C ATOM 775 CG HIS A 53 -1.009 6.610 -0.627 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.038 5.997 0.054 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.581 5.731 -1.580 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.246 4.799 -0.522 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.372 4.586 -1.518 1.00 0.00 N ATOM 0 H HIS A 53 2.525 8.919 -1.605 1.00 0.00 H new ATOM 0 HA HIS A 53 0.217 8.038 -2.409 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.021 8.041 0.563 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.328 8.694 -0.345 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.549 6.381 0.849 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.235 5.896 -2.268 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.014 4.101 -0.223 1.00 0.00 H new ATOM 787 N LYS A 54 0.792 10.731 -0.504 1.00 0.00 N ATOM 788 CA LYS A 54 0.716 12.176 -0.316 1.00 0.00 C ATOM 789 C LYS A 54 1.628 12.886 -1.319 1.00 0.00 C ATOM 790 O LYS A 54 2.705 13.360 -0.967 1.00 0.00 O ATOM 791 CB LYS A 54 1.113 12.533 1.123 1.00 0.00 C ATOM 792 CG LYS A 54 0.128 11.990 2.166 1.00 0.00 C ATOM 793 CD LYS A 54 0.648 12.117 3.607 1.00 0.00 C ATOM 794 CE LYS A 54 0.981 13.557 4.035 1.00 0.00 C ATOM 795 NZ LYS A 54 2.331 13.988 3.607 1.00 0.00 N ATOM 0 H LYS A 54 1.210 10.258 0.298 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.308 12.508 -0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.107 12.137 1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.175 13.617 1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.817 12.526 2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.079 10.942 1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.100 11.712 4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.542 11.503 3.714 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.239 14.236 3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.907 13.634 5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.808 14.470 4.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.887 13.156 3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.248 14.641 2.802 1.00 0.00 H new ATOM 809 N SER A 55 1.193 12.911 -2.575 1.00 0.00 N ATOM 810 CA SER A 55 1.972 13.288 -3.743 1.00 0.00 C ATOM 811 C SER A 55 1.060 13.161 -4.962 1.00 0.00 C ATOM 812 O SER A 55 0.899 14.105 -5.730 1.00 0.00 O ATOM 813 CB SER A 55 3.205 12.373 -3.862 1.00 0.00 C ATOM 814 OG SER A 55 3.882 12.582 -5.085 1.00 0.00 O ATOM 0 H SER A 55 0.235 12.654 -2.815 1.00 0.00 H new ATOM 0 HA SER A 55 2.335 14.313 -3.665 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.884 12.564 -3.031 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.896 11.330 -3.788 1.00 0.00 H new ATOM 0 HG SER A 55 4.661 11.990 -5.133 1.00 0.00 H new ATOM 820 N ASN A 56 0.433 11.989 -5.111 1.00 0.00 N ATOM 821 CA ASN A 56 -0.473 11.697 -6.216 1.00 0.00 C ATOM 822 C ASN A 56 -1.921 11.845 -5.757 1.00 0.00 C ATOM 823 O ASN A 56 -2.784 12.190 -6.558 1.00 0.00 O ATOM 824 CB ASN A 56 -0.194 10.277 -6.720 1.00 0.00 C ATOM 825 CG ASN A 56 -0.848 9.917 -8.060 1.00 0.00 C ATOM 826 OD1 ASN A 56 -0.160 9.417 -8.951 1.00 0.00 O ATOM 827 ND2 ASN A 56 -2.154 10.097 -8.210 1.00 0.00 N ATOM 0 H ASN A 56 0.544 11.212 -4.459 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.310 12.401 -7.032 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.884 10.148 -6.814 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.535 9.568 -5.966 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.611 9.819 -9.079 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.701 10.513 -7.457 1.00 0.00 H new ATOM 834 N ASN A 57 -2.213 11.529 -4.493 1.00 0.00 N ATOM 835 CA ASN A 57 -3.568 11.547 -3.957 1.00 0.00 C ATOM 836 C ASN A 57 -3.476 12.111 -2.537 1.00 0.00 C ATOM 837 O ASN A 57 -2.374 12.228 -2.000 1.00 0.00 O ATOM 838 CB ASN A 57 -4.134 10.118 -4.049 1.00 0.00 C ATOM 839 CG ASN A 57 -5.648 10.021 -3.859 1.00 0.00 C ATOM 840 OD1 ASN A 57 -6.204 10.599 -2.931 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.336 9.281 -4.723 1.00 0.00 N ATOM 0 H ASN A 57 -1.507 11.252 -3.811 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.259 12.182 -4.512 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.875 9.701 -5.022 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.646 9.499 -3.297 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.346 9.185 -4.621 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.853 8.809 -5.488 1.00 0.00 H new ATOM 848 N GLY A 58 -4.606 12.485 -1.931 1.00 0.00 N ATOM 849 CA GLY A 58 -4.666 13.090 -0.609 1.00 0.00 C ATOM 850 C GLY A 58 -5.492 12.249 0.367 1.00 0.00 C ATOM 851 O GLY A 58 -6.540 12.712 0.812 1.00 0.00 O ATOM 0 H GLY A 58 -5.524 12.370 -2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.655 13.211 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.099 14.087 -0.686 1.00 0.00 H new ATOM 855 N PRO A 59 -5.027 11.043 0.737 1.00 0.00 N ATOM 856 CA PRO A 59 -5.588 10.275 1.835 1.00 0.00 C ATOM 857 C PRO A 59 -5.162 10.940 3.143 1.00 0.00 C ATOM 858 O PRO A 59 -5.699 11.982 3.512 1.00 0.00 O ATOM 859 CB PRO A 59 -5.063 8.851 1.620 1.00 0.00 C ATOM 860 CG PRO A 59 -3.704 9.062 0.958 1.00 0.00 C ATOM 861 CD PRO A 59 -3.899 10.342 0.145 1.00 0.00 C ATOM 0 HA PRO A 59 -6.676 10.237 1.878 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.970 8.312 2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.732 8.269 0.985 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.910 9.173 1.697 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.432 8.220 0.322 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.001 10.959 0.173 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.093 10.110 -0.902 1.00 0.00 H new ATOM 869 N THR A 60 -4.200 10.359 3.860 1.00 0.00 N ATOM 870 CA THR A 60 -3.783 10.762 5.202 1.00 0.00 C ATOM 871 C THR A 60 -4.874 10.378 6.208 1.00 0.00 C ATOM 872 O THR A 60 -4.629 9.605 7.134 1.00 0.00 O ATOM 873 CB THR A 60 -3.403 12.257 5.260 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.649 12.606 4.117 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.570 12.584 6.501 1.00 0.00 C ATOM 0 H THR A 60 -3.669 9.563 3.507 1.00 0.00 H new ATOM 0 HA THR A 60 -2.873 10.226 5.473 1.00 0.00 H new ATOM 0 HB THR A 60 -4.333 12.825 5.299 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.412 13.556 4.159 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.323 13.646 6.504 1.00 0.00 H new ATOM 0 HG22 THR A 60 -3.141 12.342 7.397 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.651 11.998 6.487 1.00 0.00 H new ATOM 883 N LYS A 61 -6.090 10.888 5.991 1.00 0.00 N ATOM 884 CA LYS A 61 -7.302 10.426 6.637 1.00 0.00 C ATOM 885 C LYS A 61 -7.566 8.979 6.250 1.00 0.00 C ATOM 886 O LYS A 61 -7.187 8.510 5.176 1.00 0.00 O ATOM 887 CB LYS A 61 -8.505 11.263 6.204 1.00 0.00 C ATOM 888 CG LYS A 61 -8.298 12.760 6.413 1.00 0.00 C ATOM 889 CD LYS A 61 -8.330 13.176 7.891 1.00 0.00 C ATOM 890 CE LYS A 61 -8.053 14.678 8.080 1.00 0.00 C ATOM 891 NZ LYS A 61 -9.037 15.537 7.388 1.00 0.00 N ATOM 0 H LYS A 61 -6.253 11.656 5.340 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.166 10.519 7.714 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.711 11.074 5.150 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.384 10.942 6.763 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.341 13.051 5.981 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.071 13.306 5.872 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.305 12.932 8.314 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.589 12.599 8.445 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.059 14.912 9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.054 14.907 7.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.862 16.532 7.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.945 15.412 6.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.998 15.272 7.684 1.00 0.00 H new ATOM 905 N CYS A 62 -8.242 8.279 7.151 1.00 0.00 N ATOM 906 CA CYS A 62 -8.202 6.836 7.181 1.00 0.00 C ATOM 907 C CYS A 62 -9.036 6.227 6.054 1.00 0.00 C ATOM 908 O CYS A 62 -8.631 5.253 5.414 1.00 0.00 O ATOM 909 CB CYS A 62 -8.629 6.375 8.556 1.00 0.00 C ATOM 910 SG CYS A 62 -7.730 7.217 9.917 1.00 0.00 S ATOM 0 H CYS A 62 -8.827 8.698 7.874 1.00 0.00 H new ATOM 0 HA CYS A 62 -7.186 6.485 7.001 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -9.698 6.549 8.674 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.471 5.300 8.636 1.00 0.00 H new ATOM 915 N GLY A 63 -10.186 6.853 5.785 1.00 0.00 N ATOM 916 CA GLY A 63 -11.040 6.569 4.640 1.00 0.00 C ATOM 917 C GLY A 63 -10.250 6.455 3.333 1.00 0.00 C ATOM 918 O GLY A 63 -10.638 5.698 2.449 1.00 0.00 O ATOM 0 H GLY A 63 -10.555 7.594 6.381 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.581 5.639 4.816 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.786 7.358 4.542 1.00 0.00 H new ATOM 922 N GLY A 64 -9.142 7.201 3.225 1.00 0.00 N ATOM 923 CA GLY A 64 -8.260 7.221 2.072 1.00 0.00 C ATOM 924 C GLY A 64 -7.939 5.834 1.509 1.00 0.00 C ATOM 925 O GLY A 64 -7.896 5.674 0.292 1.00 0.00 O ATOM 0 H GLY A 64 -8.833 7.826 3.970 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.718 7.823 1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.328 7.714 2.349 1.00 0.00 H new ATOM 929 N CYS A 65 -7.680 4.856 2.386 1.00 0.00 N ATOM 930 CA CYS A 65 -7.404 3.472 1.985 1.00 0.00 C ATOM 931 C CYS A 65 -8.260 2.438 2.732 1.00 0.00 C ATOM 932 O CYS A 65 -8.415 1.328 2.228 1.00 0.00 O ATOM 933 CB CYS A 65 -5.925 3.169 2.080 1.00 0.00 C ATOM 934 SG CYS A 65 -5.448 3.021 3.816 1.00 0.00 S ATOM 0 H CYS A 65 -7.656 5.003 3.395 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.699 3.383 0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.698 2.244 1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.350 3.961 1.600 1.00 0.00 H new ATOM 939 N HIS A 66 -8.828 2.764 3.902 1.00 0.00 N ATOM 940 CA HIS A 66 -9.677 1.849 4.655 1.00 0.00 C ATOM 941 C HIS A 66 -11.149 2.232 4.497 1.00 0.00 C ATOM 942 O HIS A 66 -11.593 3.186 5.142 1.00 0.00 O ATOM 943 CB HIS A 66 -9.328 1.933 6.138 1.00 0.00 C ATOM 944 CG HIS A 66 -8.079 1.222 6.570 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.041 -0.090 6.981 1.00 0.00 N ATOM 946 CD2 HIS A 66 -6.963 1.841 7.064 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.926 -0.256 7.702 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.239 0.892 7.792 1.00 0.00 N ATOM 0 H HIS A 66 -8.707 3.673 4.348 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.513 0.841 4.275 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.233 2.985 6.408 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.165 1.531 6.709 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.737 -0.807 6.774 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.691 2.876 6.918 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.620 -1.189 8.151 1.00 0.00 H new ATOM 956 N ILE A 67 -11.924 1.462 3.728 1.00 0.00 N ATOM 957 CA ILE A 67 -13.344 1.727 3.505 1.00 0.00 C ATOM 958 C ILE A 67 -14.153 1.523 4.797 1.00 0.00 C ATOM 959 O ILE A 67 -14.738 0.463 5.006 1.00 0.00 O ATOM 960 CB ILE A 67 -13.886 0.870 2.341 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.069 1.022 1.042 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.367 1.182 2.057 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.071 2.437 0.454 1.00 0.00 C ATOM 0 H ILE A 67 -11.580 0.634 3.241 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.458 2.772 3.218 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.788 -0.164 2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.039 0.725 1.238 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.463 0.331 0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.718 0.562 1.232 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.960 0.972 2.947 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.473 2.234 1.791 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.473 2.453 -0.457 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -14.094 2.733 0.222 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.647 3.133 1.178 1.00 0.00 H new ATOM 975 N LYS A 68 -14.197 2.557 5.642 1.00 0.00 N ATOM 976 CA LYS A 68 -15.207 2.775 6.669 1.00 0.00 C ATOM 977 C LYS A 68 -15.090 4.231 7.096 1.00 0.00 C ATOM 978 O LYS A 68 -14.175 4.534 7.899 1.00 0.00 O ATOM 979 CB LYS A 68 -15.036 1.822 7.871 1.00 0.00 C ATOM 980 CG LYS A 68 -16.165 1.857 8.922 1.00 0.00 C ATOM 981 CD LYS A 68 -16.140 3.015 9.946 1.00 0.00 C ATOM 982 CE LYS A 68 -17.003 4.239 9.571 1.00 0.00 C ATOM 983 NZ LYS A 68 -16.204 5.449 9.280 1.00 0.00 N ATOM 984 OXT LYS A 68 -15.987 5.035 6.765 1.00 0.00 O ATOM 0 H LYS A 68 -13.495 3.296 5.624 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.199 2.562 6.270 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.949 0.803 7.493 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -14.095 2.060 8.368 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -17.118 1.894 8.394 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -16.142 0.917 9.474 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -16.477 2.634 10.910 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -15.109 3.343 10.075 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -17.610 3.994 8.699 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -17.691 4.454 10.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -16.443 6.196 9.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -15.192 5.223 9.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -16.414 5.781 8.317 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.539 -6.987 -5.378 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.939 -9.655 -3.224 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.121 -9.058 -7.610 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.800 -4.332 -7.527 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.183 -4.842 -2.945 1.00 0.00 C HETATM 1004 NA HEC A 69 4.997 -8.984 -5.390 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.650 -9.876 -4.412 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.139 -11.168 -4.826 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.788 -11.007 -6.030 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.661 -9.616 -6.407 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.453 -12.119 -6.809 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.858 -12.483 -4.136 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.386 -12.897 -4.234 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.945 -12.956 -5.692 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.277 -11.992 -6.128 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.316 -13.952 -6.348 1.00 0.00 O HETATM 1015 NB HEC A 69 5.333 -6.735 -7.233 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.931 -7.716 -7.962 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.336 -7.133 -9.221 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.944 -5.808 -9.212 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.309 -5.566 -7.935 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.010 -7.874 -10.352 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.108 -4.795 -10.334 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.276 -5.140 -11.570 1.00 0.00 C HETATM 1023 NC HEC A 69 4.131 -4.947 -5.236 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.324 -4.067 -6.249 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.926 -2.762 -5.779 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.571 -2.893 -4.454 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.608 -4.302 -4.150 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.905 -1.485 -6.575 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.359 -1.781 -3.440 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.052 -1.005 -3.608 1.00 0.00 C HETATM 1031 ND HEC A 69 3.670 -7.211 -3.439 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.202 -6.194 -2.669 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.685 -6.753 -1.448 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.892 -8.115 -1.511 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.523 -8.394 -2.786 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.020 -5.956 -0.343 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.571 -9.126 -0.430 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.156 -9.712 -0.516 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.171 -9.171 0.512 1.00 0.00 C HETATM 1040 O1D HEC A 69 -1.016 -9.518 0.355 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.593 -8.473 1.459 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.719 -5.214 0.041 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.137 -5.453 -0.738 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.725 -6.628 0.463 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.910 -1.263 -6.934 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.233 -1.598 -7.426 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.557 -0.668 -5.943 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.955 -8.291 -10.002 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.363 -8.681 -10.695 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.200 -7.186 -11.176 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.238 -12.569 -6.202 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.713 -12.877 -7.065 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.888 -11.714 -7.722 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.760 -9.520 -1.513 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.220 -10.794 -0.401 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.029 -0.541 -4.594 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.208 -1.688 -3.508 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.986 -0.233 -2.842 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.581 -6.114 -11.954 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.220 -5.170 -11.301 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.433 -4.382 -12.338 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.244 -13.871 -3.765 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.765 -12.187 -3.688 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.293 -9.941 -0.484 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.697 -8.652 0.544 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.481 -13.261 -4.578 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.141 -12.406 -3.086 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.815 -4.163 -2.176 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.774 -3.524 -8.258 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.655 -9.704 -8.307 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.696 -10.518 -2.605 1.00 0.00 H new HETATM 0 H2D HEC A 69 -0.163 -8.046 1.913 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.814 -13.996 -7.188 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.320 3.102 -2.785 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.703 4.868 -4.548 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.826 1.436 -1.035 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.074 1.601 -0.718 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.226 4.765 -4.458 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.402 3.142 -2.792 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.159 3.949 -3.596 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.549 3.669 -3.303 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.573 2.705 -2.319 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.205 2.367 -2.005 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.815 2.121 -1.691 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.774 4.286 -3.945 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.643 3.283 -4.721 1.00 0.00 C HETATM 1087 CGA HEC A 70 -9.011 3.104 -4.072 1.00 0.00 C HETATM 1088 O1A HEC A 70 -9.284 1.977 -3.608 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.750 4.111 -4.035 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.361 1.736 -1.193 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.497 1.201 -0.665 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.110 0.346 0.432 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.735 0.395 0.552 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.267 1.287 -0.492 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.082 -0.379 1.323 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.144 -0.452 1.473 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.183 -1.930 1.041 1.00 0.00 C HETATM 1098 NC HEC A 70 0.785 3.144 -2.636 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.523 2.455 -1.723 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.919 2.740 -1.969 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.967 3.695 -2.972 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.605 3.895 -3.425 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.076 2.081 -1.239 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.170 4.456 -3.522 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.563 3.829 -3.361 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.250 4.508 -4.273 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.104 5.025 -4.810 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.504 5.954 -5.837 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.875 6.055 -5.787 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.350 5.080 -4.840 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.413 6.675 -6.792 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.713 7.159 -6.371 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.567 6.789 -7.581 1.00 0.00 C HETATM 1114 CGD HEC A 70 -4.441 7.984 -7.928 1.00 0.00 C HETATM 1115 O1D HEC A 70 -5.271 8.334 -7.060 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.208 8.565 -9.011 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.114 7.290 -6.228 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.965 5.947 -7.386 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.177 7.310 -7.453 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.998 2.288 -0.172 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.043 1.004 -1.403 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.018 2.477 -1.618 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.726 0.344 1.824 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.692 -1.054 0.723 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.533 -0.954 2.069 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.390 2.915 -1.215 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.422 1.645 -2.461 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.531 1.381 -0.943 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -2.933 6.523 -8.427 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -4.184 5.918 -7.359 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.779 3.690 -2.302 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.588 2.863 -3.866 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.312 4.488 -3.801 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.826 -2.342 1.063 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.583 -2.003 0.030 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.819 -2.492 1.724 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.769 3.628 -5.747 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.134 2.320 -4.769 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.372 7.539 -5.590 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.052 7.977 -6.656 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.381 4.754 -3.170 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.457 5.078 -4.624 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.013 5.268 -5.020 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.820 1.148 -0.065 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.608 0.861 -0.539 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.444 5.452 -5.094 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.929 9.201 -9.203 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.663 3.838 -3.808 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.664 1.177 8.893 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.523 -2.156 9.810 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.544 1.927 11.665 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.503 4.514 8.051 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.219 0.396 5.804 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.396 0.083 10.462 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.180 -1.255 10.665 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.787 -1.595 11.936 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.287 -0.427 12.473 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.108 0.612 11.492 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.821 -0.213 13.871 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.889 -2.972 12.561 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.288 -3.586 12.464 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.282 -2.897 13.386 1.00 0.00 C HETATM 1163 O1A HEC A 71 -9.062 -2.062 12.891 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.306 -3.220 14.593 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.463 2.888 9.654 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.227 2.961 10.782 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.581 4.348 10.976 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.009 5.060 9.941 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.259 4.130 9.147 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.387 4.901 12.126 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.062 6.545 9.669 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.895 7.282 10.328 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.856 2.272 7.293 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.916 3.621 7.192 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.338 4.008 5.938 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.230 2.853 5.203 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.369 1.748 6.131 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.233 5.417 5.399 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.643 2.763 3.758 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.961 3.743 2.799 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.920 -0.561 7.998 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.425 -0.641 6.723 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.178 -2.039 6.451 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.441 -2.734 7.609 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.985 -1.798 8.564 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.761 -2.634 5.126 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.369 -4.233 7.786 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.720 -4.916 7.540 1.00 0.00 C HETATM 1189 CGD HEC A 71 -5.135 -5.758 8.738 1.00 0.00 C HETATM 1190 O1D HEC A 71 -5.766 -5.177 9.648 1.00 0.00 O HETATM 1191 O2D HEC A 71 -4.782 -6.955 8.736 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.520 -2.417 4.375 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.810 -2.201 4.816 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.651 -3.713 5.230 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.231 5.843 5.299 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.646 6.026 6.086 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -2.747 5.398 4.424 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.373 4.436 12.136 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.875 4.688 13.065 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.496 5.979 12.009 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.670 -0.875 14.042 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.038 -0.432 14.597 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.141 0.823 13.984 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.481 -4.162 7.341 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.656 -5.547 6.653 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.176 4.765 3.110 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.884 3.577 2.815 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.338 3.585 1.788 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.931 7.129 11.407 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.954 6.895 9.938 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.968 8.347 10.110 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.642 -3.519 11.435 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.236 -4.646 12.715 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.628 -4.642 7.099 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.028 -4.461 8.796 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.175 -3.637 12.075 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.601 -2.908 13.610 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.928 0.137 4.786 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.368 5.579 7.862 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.162 2.158 12.532 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.426 -3.192 10.133 1.00 0.00 H new HETATM 0 H2D HEC A 71 -5.074 -7.384 9.567 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.670 -4.126 14.682 1.00 0.00 H new