USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 471 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 30 SER OG : rot -34:sc= 0.499 USER MOD Set 1.2: A 33 THR OG1 : rot 132:sc= 1.25 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 30:sc= 0.236 USER MOD Single : A 8 ASN : amide:sc= -0.128 K(o=-0.13,f=-1.9!) USER MOD Single : A 10 SER OG : rot -26:sc= 0.158 USER MOD Single : A 11 SER OG : rot 180:sc= 0.113! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0479 K(o=-0.048,f=-2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 113:sc= -0.665 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.382 K(o=-0.38,f=-1.6!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0669 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 1:sc= 0.879 USER MOD Single : A 53 HIS : no HD1:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 55 TYR OH : rot 180:sc=-0.000455 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 158:sc= -0.114 (180deg=-0.638) USER MOD ----------------------------------------------------------------- ATOM 28 N LYS A 3 7.934 5.296 6.918 1.00 0.00 N ATOM 29 CA LYS A 3 8.597 4.256 6.080 1.00 0.00 C ATOM 30 C LYS A 3 7.954 4.239 4.698 1.00 0.00 C ATOM 31 O LYS A 3 6.798 4.587 4.542 1.00 0.00 O ATOM 32 CB LYS A 3 8.413 2.888 6.723 1.00 0.00 C ATOM 33 CG LYS A 3 9.189 2.835 8.036 1.00 0.00 C ATOM 34 CD LYS A 3 9.148 1.412 8.601 1.00 0.00 C ATOM 35 CE LYS A 3 7.734 1.075 9.086 1.00 0.00 C ATOM 36 NZ LYS A 3 7.790 -0.121 9.972 1.00 0.00 N ATOM 0 HA LYS A 3 9.660 4.484 5.996 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.355 2.699 6.906 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.764 2.107 6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.222 3.142 7.872 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.758 3.534 8.753 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.457 0.700 7.836 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.855 1.320 9.426 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.311 1.922 9.626 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.082 0.881 8.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.832 -0.353 10.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.178 -0.928 9.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.400 0.081 10.790 1.00 0.00 H new ATOM 50 N THR A 4 8.688 3.831 3.694 1.00 0.00 N ATOM 51 CA THR A 4 8.124 3.776 2.309 1.00 0.00 C ATOM 52 C THR A 4 8.250 2.353 1.767 1.00 0.00 C ATOM 53 O THR A 4 9.321 1.771 1.731 1.00 0.00 O ATOM 54 CB THR A 4 8.882 4.756 1.409 1.00 0.00 C ATOM 55 OG1 THR A 4 10.274 4.467 1.447 1.00 0.00 O ATOM 56 CG2 THR A 4 8.630 6.180 1.905 1.00 0.00 C ATOM 0 H THR A 4 9.660 3.532 3.774 1.00 0.00 H new ATOM 0 HA THR A 4 7.071 4.057 2.328 1.00 0.00 H new ATOM 0 HB THR A 4 8.533 4.659 0.381 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.405 3.508 1.601 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.166 6.886 1.271 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.562 6.395 1.866 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.982 6.275 2.932 1.00 0.00 H new ATOM 64 N GLY A 5 7.145 1.788 1.354 1.00 0.00 N ATOM 65 CA GLY A 5 7.143 0.394 0.817 1.00 0.00 C ATOM 66 C GLY A 5 7.082 0.417 -0.710 1.00 0.00 C ATOM 67 O GLY A 5 6.296 1.134 -1.308 1.00 0.00 O ATOM 0 H GLY A 5 6.231 2.240 1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.040 -0.131 1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.289 -0.155 1.214 1.00 0.00 H new ATOM 71 N ILE A 6 7.912 -0.368 -1.342 1.00 0.00 N ATOM 72 CA ILE A 6 7.923 -0.414 -2.831 1.00 0.00 C ATOM 73 C ILE A 6 6.849 -1.382 -3.333 1.00 0.00 C ATOM 74 O ILE A 6 6.792 -2.532 -2.937 1.00 0.00 O ATOM 75 CB ILE A 6 9.301 -0.877 -3.303 1.00 0.00 C ATOM 76 CG1 ILE A 6 10.386 0.001 -2.658 1.00 0.00 C ATOM 77 CG2 ILE A 6 9.391 -0.776 -4.825 1.00 0.00 C ATOM 78 CD1 ILE A 6 10.096 1.487 -2.915 1.00 0.00 C ATOM 0 H ILE A 6 8.587 -0.983 -0.887 1.00 0.00 H new ATOM 0 HA ILE A 6 7.712 0.579 -3.229 1.00 0.00 H new ATOM 0 HB ILE A 6 9.452 -1.915 -3.007 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.425 -0.188 -1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.363 -0.261 -3.064 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.376 -1.108 -5.154 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.626 -1.407 -5.277 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.236 0.259 -5.131 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.873 2.095 -2.452 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.080 1.674 -3.989 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.128 1.748 -2.487 1.00 0.00 H new ATOM 90 N VAL A 7 5.996 -0.921 -4.210 1.00 0.00 N ATOM 91 CA VAL A 7 4.924 -1.805 -4.749 1.00 0.00 C ATOM 92 C VAL A 7 5.490 -2.647 -5.891 1.00 0.00 C ATOM 93 O VAL A 7 5.603 -2.198 -7.019 1.00 0.00 O ATOM 94 CB VAL A 7 3.774 -0.938 -5.258 1.00 0.00 C ATOM 95 CG1 VAL A 7 2.730 -1.814 -5.953 1.00 0.00 C ATOM 96 CG2 VAL A 7 3.130 -0.218 -4.070 1.00 0.00 C ATOM 0 H VAL A 7 5.997 0.031 -4.576 1.00 0.00 H new ATOM 0 HA VAL A 7 4.557 -2.469 -3.966 1.00 0.00 H new ATOM 0 HB VAL A 7 4.156 -0.208 -5.972 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.913 -1.189 -6.314 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.191 -2.330 -6.795 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.342 -2.547 -5.246 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.308 0.404 -4.424 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.750 -0.954 -3.361 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.873 0.409 -3.578 1.00 0.00 H new ATOM 106 N ASN A 8 5.852 -3.869 -5.603 1.00 0.00 N ATOM 107 CA ASN A 8 6.424 -4.761 -6.655 1.00 0.00 C ATOM 108 C ASN A 8 5.355 -5.740 -7.145 1.00 0.00 C ATOM 109 O ASN A 8 4.980 -6.672 -6.456 1.00 0.00 O ATOM 110 CB ASN A 8 7.604 -5.536 -6.062 1.00 0.00 C ATOM 111 CG ASN A 8 8.468 -6.104 -7.191 1.00 0.00 C ATOM 112 OD1 ASN A 8 8.544 -5.530 -8.260 1.00 0.00 O ATOM 113 ND2 ASN A 8 9.127 -7.212 -6.999 1.00 0.00 N ATOM 0 H ASN A 8 5.776 -4.291 -4.677 1.00 0.00 H new ATOM 0 HA ASN A 8 6.764 -4.161 -7.499 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.201 -4.880 -5.429 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.239 -6.344 -5.428 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.706 -7.597 -7.745 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.064 -7.694 -6.102 1.00 0.00 H new ATOM 120 N VAL A 9 4.859 -5.534 -8.338 1.00 0.00 N ATOM 121 CA VAL A 9 3.814 -6.445 -8.892 1.00 0.00 C ATOM 122 C VAL A 9 4.070 -6.672 -10.381 1.00 0.00 C ATOM 123 O VAL A 9 4.498 -5.785 -11.096 1.00 0.00 O ATOM 124 CB VAL A 9 2.424 -5.827 -8.700 1.00 0.00 C ATOM 125 CG1 VAL A 9 2.083 -5.776 -7.207 1.00 0.00 C ATOM 126 CG2 VAL A 9 2.405 -4.408 -9.279 1.00 0.00 C ATOM 0 H VAL A 9 5.135 -4.770 -8.955 1.00 0.00 H new ATOM 0 HA VAL A 9 3.857 -7.398 -8.365 1.00 0.00 H new ATOM 0 HB VAL A 9 1.685 -6.438 -9.218 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.095 -5.336 -7.074 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.089 -6.786 -6.798 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.823 -5.169 -6.685 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.416 -3.972 -9.141 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.146 -3.796 -8.766 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.639 -4.446 -10.343 1.00 0.00 H new ATOM 136 N SER A 10 3.799 -7.856 -10.847 1.00 0.00 N ATOM 137 CA SER A 10 4.008 -8.168 -12.288 1.00 0.00 C ATOM 138 C SER A 10 3.021 -7.360 -13.134 1.00 0.00 C ATOM 139 O SER A 10 3.152 -7.260 -14.340 1.00 0.00 O ATOM 140 CB SER A 10 3.769 -9.662 -12.511 1.00 0.00 C ATOM 141 OG SER A 10 4.086 -9.999 -13.854 1.00 0.00 O ATOM 0 H SER A 10 3.438 -8.629 -10.287 1.00 0.00 H new ATOM 0 HA SER A 10 5.026 -7.909 -12.579 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.382 -10.245 -11.824 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.729 -9.910 -12.299 1.00 0.00 H new ATOM 0 HG SER A 10 3.980 -9.208 -14.423 1.00 0.00 H new ATOM 147 N SER A 11 2.024 -6.787 -12.512 1.00 0.00 N ATOM 148 CA SER A 11 1.012 -5.990 -13.274 1.00 0.00 C ATOM 149 C SER A 11 0.605 -4.751 -12.476 1.00 0.00 C ATOM 150 O SER A 11 1.329 -3.777 -12.411 1.00 0.00 O ATOM 151 CB SER A 11 -0.231 -6.846 -13.529 1.00 0.00 C ATOM 152 OG SER A 11 -0.818 -7.195 -12.283 1.00 0.00 O ATOM 0 H SER A 11 1.865 -6.836 -11.506 1.00 0.00 H new ATOM 0 HA SER A 11 1.453 -5.681 -14.222 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.947 -6.297 -14.141 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.039 -7.745 -14.083 1.00 0.00 H new ATOM 0 HG SER A 11 -1.616 -7.742 -12.439 1.00 0.00 H new ATOM 158 N SER A 12 -0.560 -4.778 -11.878 1.00 0.00 N ATOM 159 CA SER A 12 -1.044 -3.601 -11.092 1.00 0.00 C ATOM 160 C SER A 12 -1.459 -4.038 -9.692 1.00 0.00 C ATOM 161 O SER A 12 -1.768 -5.190 -9.451 1.00 0.00 O ATOM 162 CB SER A 12 -2.248 -2.990 -11.801 1.00 0.00 C ATOM 163 OG SER A 12 -1.819 -2.397 -13.018 1.00 0.00 O ATOM 0 H SER A 12 -1.201 -5.571 -11.901 1.00 0.00 H new ATOM 0 HA SER A 12 -0.241 -2.869 -11.014 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.996 -3.757 -12.000 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.720 -2.242 -11.164 1.00 0.00 H new ATOM 0 HG SER A 12 -2.589 -2.004 -13.480 1.00 0.00 H new ATOM 169 N LEU A 13 -1.464 -3.111 -8.765 1.00 0.00 N ATOM 170 CA LEU A 13 -1.852 -3.432 -7.359 1.00 0.00 C ATOM 171 C LEU A 13 -3.161 -2.721 -7.005 1.00 0.00 C ATOM 172 O LEU A 13 -3.311 -1.526 -7.189 1.00 0.00 O ATOM 173 CB LEU A 13 -0.741 -2.968 -6.409 1.00 0.00 C ATOM 174 CG LEU A 13 -1.178 -3.163 -4.948 1.00 0.00 C ATOM 175 CD1 LEU A 13 -1.593 -4.623 -4.710 1.00 0.00 C ATOM 176 CD2 LEU A 13 -0.013 -2.801 -4.019 1.00 0.00 C ATOM 0 H LEU A 13 -1.213 -2.136 -8.926 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.994 -4.508 -7.259 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.172 -3.532 -6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.512 -1.918 -6.591 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.030 -2.516 -4.739 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.901 -4.749 -3.672 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.424 -4.877 -5.368 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.749 -5.280 -4.921 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.319 -2.938 -2.982 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.838 -3.447 -4.235 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.271 -1.761 -4.179 1.00 0.00 H new ATOM 188 N ASN A 14 -4.107 -3.461 -6.493 1.00 0.00 N ATOM 189 CA ASN A 14 -5.418 -2.861 -6.113 1.00 0.00 C ATOM 190 C ASN A 14 -5.336 -2.273 -4.703 1.00 0.00 C ATOM 191 O ASN A 14 -4.588 -2.738 -3.863 1.00 0.00 O ATOM 192 CB ASN A 14 -6.493 -3.942 -6.147 1.00 0.00 C ATOM 193 CG ASN A 14 -6.800 -4.302 -7.601 1.00 0.00 C ATOM 194 OD1 ASN A 14 -6.482 -3.555 -8.505 1.00 0.00 O ATOM 195 ND2 ASN A 14 -7.410 -5.424 -7.866 1.00 0.00 N ATOM 0 H ASN A 14 -4.027 -4.463 -6.320 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.667 -2.067 -6.817 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.155 -4.825 -5.605 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.396 -3.589 -5.649 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.620 -5.674 -8.832 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.677 -6.051 -7.107 1.00 0.00 H new ATOM 202 N VAL A 15 -6.110 -1.253 -4.437 1.00 0.00 N ATOM 203 CA VAL A 15 -6.094 -0.619 -3.085 1.00 0.00 C ATOM 204 C VAL A 15 -7.344 -1.043 -2.314 1.00 0.00 C ATOM 205 O VAL A 15 -8.455 -0.954 -2.805 1.00 0.00 O ATOM 206 CB VAL A 15 -6.085 0.903 -3.243 1.00 0.00 C ATOM 207 CG1 VAL A 15 -6.297 1.568 -1.877 1.00 0.00 C ATOM 208 CG2 VAL A 15 -4.737 1.340 -3.824 1.00 0.00 C ATOM 0 H VAL A 15 -6.757 -0.829 -5.103 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.205 -0.935 -2.540 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.889 1.204 -3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.290 2.652 -1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.256 1.254 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.496 1.271 -1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.725 2.424 -3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.935 1.037 -3.151 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.591 0.870 -4.797 1.00 0.00 H new ATOM 218 N ARG A 16 -7.164 -1.504 -1.104 1.00 0.00 N ATOM 219 CA ARG A 16 -8.323 -1.942 -0.273 1.00 0.00 C ATOM 220 C ARG A 16 -8.611 -0.898 0.806 1.00 0.00 C ATOM 221 O ARG A 16 -7.720 -0.429 1.494 1.00 0.00 O ATOM 222 CB ARG A 16 -7.981 -3.283 0.382 1.00 0.00 C ATOM 223 CG ARG A 16 -7.948 -4.376 -0.692 1.00 0.00 C ATOM 224 CD ARG A 16 -7.577 -5.718 -0.056 1.00 0.00 C ATOM 225 NE ARG A 16 -7.566 -6.787 -1.104 1.00 0.00 N ATOM 226 CZ ARG A 16 -6.484 -7.034 -1.795 1.00 0.00 C ATOM 227 NH1 ARG A 16 -5.398 -6.338 -1.597 1.00 0.00 N ATOM 228 NH2 ARG A 16 -6.491 -7.983 -2.691 1.00 0.00 N ATOM 0 H ARG A 16 -6.254 -1.596 -0.652 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.207 -2.052 -0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.015 -3.220 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.721 -3.528 1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.921 -4.450 -1.178 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.224 -4.117 -1.465 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.597 -5.649 0.417 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.292 -5.970 0.727 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.412 -7.329 -1.281 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.389 -5.595 -0.899 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.558 -6.537 -2.141 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.338 -8.528 -2.850 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.649 -8.179 -3.233 1.00 0.00 H new ATOM 242 N GLU A 17 -9.854 -0.535 0.957 1.00 0.00 N ATOM 243 CA GLU A 17 -10.229 0.473 1.992 1.00 0.00 C ATOM 244 C GLU A 17 -10.094 -0.151 3.383 1.00 0.00 C ATOM 245 O GLU A 17 -9.698 0.491 4.339 1.00 0.00 O ATOM 246 CB GLU A 17 -11.682 0.905 1.759 1.00 0.00 C ATOM 247 CG GLU A 17 -12.618 -0.295 1.965 1.00 0.00 C ATOM 248 CD GLU A 17 -14.043 0.083 1.549 1.00 0.00 C ATOM 249 OE1 GLU A 17 -14.188 0.733 0.528 1.00 0.00 O ATOM 250 OE2 GLU A 17 -14.963 -0.285 2.260 1.00 0.00 O ATOM 0 H GLU A 17 -10.633 -0.895 0.405 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.571 1.340 1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.948 1.708 2.447 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.797 1.299 0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.271 -1.144 1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.604 -0.604 3.010 1.00 0.00 H new ATOM 257 N GLY A 18 -10.436 -1.405 3.501 1.00 0.00 N ATOM 258 CA GLY A 18 -10.351 -2.095 4.822 1.00 0.00 C ATOM 259 C GLY A 18 -9.086 -2.951 4.885 1.00 0.00 C ATOM 260 O GLY A 18 -8.318 -3.025 3.946 1.00 0.00 O ATOM 0 H GLY A 18 -10.773 -1.986 2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.342 -1.359 5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.231 -2.720 4.972 1.00 0.00 H new ATOM 264 N ALA A 19 -8.868 -3.609 5.989 1.00 0.00 N ATOM 265 CA ALA A 19 -7.664 -4.479 6.130 1.00 0.00 C ATOM 266 C ALA A 19 -8.046 -5.917 5.757 1.00 0.00 C ATOM 267 O ALA A 19 -7.228 -6.818 5.770 1.00 0.00 O ATOM 268 CB ALA A 19 -7.194 -4.430 7.585 1.00 0.00 C ATOM 0 H ALA A 19 -9.477 -3.582 6.807 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.864 -4.135 5.475 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.314 -5.062 7.704 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.943 -3.403 7.852 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.990 -4.790 8.237 1.00 0.00 H new ATOM 274 N SER A 20 -9.290 -6.135 5.428 1.00 0.00 N ATOM 275 CA SER A 20 -9.744 -7.507 5.059 1.00 0.00 C ATOM 276 C SER A 20 -9.435 -7.788 3.583 1.00 0.00 C ATOM 277 O SER A 20 -9.419 -6.897 2.754 1.00 0.00 O ATOM 278 CB SER A 20 -11.252 -7.621 5.300 1.00 0.00 C ATOM 279 OG SER A 20 -11.491 -7.795 6.690 1.00 0.00 O ATOM 0 H SER A 20 -10.015 -5.418 5.399 1.00 0.00 H new ATOM 0 HA SER A 20 -9.216 -8.237 5.673 1.00 0.00 H new ATOM 0 HB2 SER A 20 -11.759 -6.725 4.941 1.00 0.00 H new ATOM 0 HB3 SER A 20 -11.659 -8.463 4.741 1.00 0.00 H new ATOM 0 HG SER A 20 -12.455 -7.867 6.850 1.00 0.00 H new ATOM 285 N THR A 21 -9.193 -9.028 3.254 1.00 0.00 N ATOM 286 CA THR A 21 -8.894 -9.395 1.838 1.00 0.00 C ATOM 287 C THR A 21 -10.121 -9.131 0.955 1.00 0.00 C ATOM 288 O THR A 21 -10.020 -8.600 -0.136 1.00 0.00 O ATOM 289 CB THR A 21 -8.538 -10.880 1.773 1.00 0.00 C ATOM 290 OG1 THR A 21 -7.376 -11.124 2.552 1.00 0.00 O ATOM 291 CG2 THR A 21 -8.275 -11.283 0.322 1.00 0.00 C ATOM 0 H THR A 21 -9.189 -9.809 3.910 1.00 0.00 H new ATOM 0 HA THR A 21 -8.060 -8.793 1.478 1.00 0.00 H new ATOM 0 HB THR A 21 -9.368 -11.468 2.165 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.149 -12.077 2.511 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.021 -12.342 0.279 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.169 -11.099 -0.274 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.447 -10.695 -0.074 1.00 0.00 H new ATOM 299 N SER A 22 -11.280 -9.512 1.413 1.00 0.00 N ATOM 300 CA SER A 22 -12.518 -9.300 0.605 1.00 0.00 C ATOM 301 C SER A 22 -12.964 -7.836 0.724 1.00 0.00 C ATOM 302 O SER A 22 -14.086 -7.483 0.414 1.00 0.00 O ATOM 303 CB SER A 22 -13.620 -10.227 1.126 1.00 0.00 C ATOM 304 OG SER A 22 -13.855 -9.953 2.502 1.00 0.00 O ATOM 0 H SER A 22 -11.426 -9.963 2.316 1.00 0.00 H new ATOM 0 HA SER A 22 -12.320 -9.526 -0.443 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.535 -10.080 0.553 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.326 -11.269 0.996 1.00 0.00 H new ATOM 0 HG SER A 22 -14.561 -10.544 2.837 1.00 0.00 H new ATOM 310 N SER A 23 -12.088 -6.983 1.174 1.00 0.00 N ATOM 311 CA SER A 23 -12.446 -5.544 1.323 1.00 0.00 C ATOM 312 C SER A 23 -12.760 -4.932 -0.044 1.00 0.00 C ATOM 313 O SER A 23 -12.230 -5.331 -1.063 1.00 0.00 O ATOM 314 CB SER A 23 -11.274 -4.801 1.961 1.00 0.00 C ATOM 315 OG SER A 23 -11.232 -5.096 3.349 1.00 0.00 O ATOM 0 H SER A 23 -11.134 -7.221 1.447 1.00 0.00 H new ATOM 0 HA SER A 23 -13.329 -5.457 1.956 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.339 -5.097 1.486 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.383 -3.727 1.809 1.00 0.00 H new ATOM 0 HG SER A 23 -10.424 -5.613 3.549 1.00 0.00 H new ATOM 321 N LYS A 24 -13.629 -3.958 -0.063 1.00 0.00 N ATOM 322 CA LYS A 24 -14.000 -3.303 -1.347 1.00 0.00 C ATOM 323 C LYS A 24 -12.840 -2.454 -1.871 1.00 0.00 C ATOM 324 O LYS A 24 -12.166 -1.753 -1.132 1.00 0.00 O ATOM 325 CB LYS A 24 -15.228 -2.421 -1.127 1.00 0.00 C ATOM 326 CG LYS A 24 -15.669 -1.815 -2.462 1.00 0.00 C ATOM 327 CD LYS A 24 -16.941 -0.990 -2.259 1.00 0.00 C ATOM 328 CE LYS A 24 -17.383 -0.402 -3.601 1.00 0.00 C ATOM 329 NZ LYS A 24 -18.635 0.383 -3.410 1.00 0.00 N ATOM 0 H LYS A 24 -14.100 -3.587 0.762 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.226 -4.072 -2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.039 -3.009 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.997 -1.629 -0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.876 -1.185 -2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.850 -2.606 -3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.732 -1.616 -1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.759 -0.190 -1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -16.599 0.237 -4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.549 -1.201 -4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.936 0.783 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.382 -0.239 -3.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.462 1.154 -2.734 1.00 0.00 H new ATOM 343 N VAL A 25 -12.606 -2.517 -3.154 1.00 0.00 N ATOM 344 CA VAL A 25 -11.502 -1.726 -3.757 1.00 0.00 C ATOM 345 C VAL A 25 -12.004 -0.328 -4.128 1.00 0.00 C ATOM 346 O VAL A 25 -13.018 -0.165 -4.783 1.00 0.00 O ATOM 347 CB VAL A 25 -11.000 -2.437 -5.013 1.00 0.00 C ATOM 348 CG1 VAL A 25 -9.986 -1.549 -5.740 1.00 0.00 C ATOM 349 CG2 VAL A 25 -10.324 -3.751 -4.611 1.00 0.00 C ATOM 0 H VAL A 25 -13.137 -3.087 -3.812 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.690 -1.634 -3.036 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.842 -2.640 -5.675 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.631 -2.060 -6.635 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.462 -0.610 -6.023 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.143 -1.344 -5.080 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.964 -4.263 -5.503 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.484 -3.540 -3.949 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.043 -4.386 -4.094 1.00 0.00 H new ATOM 359 N ILE A 26 -11.283 0.681 -3.720 1.00 0.00 N ATOM 360 CA ILE A 26 -11.669 2.085 -4.045 1.00 0.00 C ATOM 361 C ILE A 26 -10.762 2.599 -5.168 1.00 0.00 C ATOM 362 O ILE A 26 -10.931 3.694 -5.668 1.00 0.00 O ATOM 363 CB ILE A 26 -11.501 2.952 -2.791 1.00 0.00 C ATOM 364 CG1 ILE A 26 -10.067 2.825 -2.256 1.00 0.00 C ATOM 365 CG2 ILE A 26 -12.488 2.488 -1.718 1.00 0.00 C ATOM 366 CD1 ILE A 26 -9.857 3.826 -1.118 1.00 0.00 C ATOM 0 H ILE A 26 -10.431 0.591 -3.167 1.00 0.00 H new ATOM 0 HA ILE A 26 -12.708 2.129 -4.372 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.697 3.994 -3.045 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.889 1.810 -1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.351 3.012 -3.056 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.371 3.103 -0.825 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.506 2.585 -2.094 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -12.291 1.445 -1.469 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.839 3.736 -0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.018 4.838 -1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.564 3.618 -0.315 1.00 0.00 H new ATOM 378 N GLY A 27 -9.797 1.814 -5.568 1.00 0.00 N ATOM 379 CA GLY A 27 -8.883 2.269 -6.657 1.00 0.00 C ATOM 380 C GLY A 27 -7.718 1.287 -6.823 1.00 0.00 C ATOM 381 O GLY A 27 -7.757 0.168 -6.351 1.00 0.00 O ATOM 0 H GLY A 27 -9.603 0.886 -5.192 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.435 2.350 -7.593 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.499 3.263 -6.427 1.00 0.00 H new ATOM 385 N SER A 28 -6.680 1.707 -7.500 1.00 0.00 N ATOM 386 CA SER A 28 -5.504 0.811 -7.711 1.00 0.00 C ATOM 387 C SER A 28 -4.257 1.654 -7.984 1.00 0.00 C ATOM 388 O SER A 28 -4.344 2.825 -8.307 1.00 0.00 O ATOM 389 CB SER A 28 -5.762 -0.112 -8.904 1.00 0.00 C ATOM 390 OG SER A 28 -5.888 0.672 -10.083 1.00 0.00 O ATOM 0 H SER A 28 -6.596 2.634 -7.917 1.00 0.00 H new ATOM 0 HA SER A 28 -5.349 0.210 -6.815 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.944 -0.824 -9.012 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.670 -0.693 -8.740 1.00 0.00 H new ATOM 0 HG SER A 28 -6.052 0.085 -10.850 1.00 0.00 H new ATOM 396 N LEU A 29 -3.094 1.061 -7.853 1.00 0.00 N ATOM 397 CA LEU A 29 -1.815 1.805 -8.090 1.00 0.00 C ATOM 398 C LEU A 29 -0.975 1.075 -9.136 1.00 0.00 C ATOM 399 O LEU A 29 -1.047 -0.130 -9.286 1.00 0.00 O ATOM 400 CB LEU A 29 -1.032 1.889 -6.780 1.00 0.00 C ATOM 401 CG LEU A 29 -1.873 2.616 -5.723 1.00 0.00 C ATOM 402 CD1 LEU A 29 -1.114 2.626 -4.392 1.00 0.00 C ATOM 403 CD2 LEU A 29 -2.156 4.063 -6.175 1.00 0.00 C ATOM 0 H LEU A 29 -2.975 0.083 -7.589 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.043 2.808 -8.450 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.778 0.888 -6.432 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.093 2.419 -6.939 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.823 2.096 -5.598 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.708 3.142 -3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.930 1.601 -4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.163 3.142 -4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.754 4.570 -5.418 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.213 4.593 -6.309 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.702 4.049 -7.119 1.00 0.00 H new ATOM 415 N SER A 30 -0.184 1.811 -9.865 1.00 0.00 N ATOM 416 CA SER A 30 0.668 1.198 -10.923 1.00 0.00 C ATOM 417 C SER A 30 1.876 0.485 -10.311 1.00 0.00 C ATOM 418 O SER A 30 2.219 0.669 -9.157 1.00 0.00 O ATOM 419 CB SER A 30 1.156 2.295 -11.865 1.00 0.00 C ATOM 420 OG SER A 30 2.298 2.926 -11.298 1.00 0.00 O ATOM 0 H SER A 30 -0.090 2.822 -9.772 1.00 0.00 H new ATOM 0 HA SER A 30 0.074 0.464 -11.467 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.406 1.871 -12.838 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.366 3.027 -12.030 1.00 0.00 H new ATOM 0 HG SER A 30 2.206 2.954 -10.323 1.00 0.00 H new ATOM 426 N GLY A 31 2.517 -0.340 -11.093 1.00 0.00 N ATOM 427 CA GLY A 31 3.704 -1.095 -10.604 1.00 0.00 C ATOM 428 C GLY A 31 4.847 -0.153 -10.197 1.00 0.00 C ATOM 429 O GLY A 31 4.988 0.947 -10.698 1.00 0.00 O ATOM 0 H GLY A 31 2.264 -0.525 -12.064 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.418 -1.710 -9.751 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.051 -1.773 -11.384 1.00 0.00 H new ATOM 433 N ASN A 32 5.667 -0.610 -9.284 1.00 0.00 N ATOM 434 CA ASN A 32 6.826 0.200 -8.802 1.00 0.00 C ATOM 435 C ASN A 32 6.336 1.537 -8.234 1.00 0.00 C ATOM 436 O ASN A 32 7.015 2.545 -8.298 1.00 0.00 O ATOM 437 CB ASN A 32 7.807 0.444 -9.958 1.00 0.00 C ATOM 438 CG ASN A 32 9.128 0.992 -9.404 1.00 0.00 C ATOM 439 OD1 ASN A 32 9.559 0.606 -8.334 1.00 0.00 O ATOM 440 ND2 ASN A 32 9.795 1.876 -10.094 1.00 0.00 N ATOM 0 H ASN A 32 5.580 -1.527 -8.845 1.00 0.00 H new ATOM 0 HA ASN A 32 7.338 -0.348 -8.011 1.00 0.00 H new ATOM 0 HB2 ASN A 32 7.985 -0.485 -10.499 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.378 1.150 -10.669 1.00 0.00 H new ATOM 0 HD21 ASN A 32 10.677 2.243 -9.736 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.434 2.200 -10.991 1.00 0.00 H new ATOM 447 N THR A 33 5.163 1.547 -7.656 1.00 0.00 N ATOM 448 CA THR A 33 4.628 2.808 -7.060 1.00 0.00 C ATOM 449 C THR A 33 5.063 2.907 -5.596 1.00 0.00 C ATOM 450 O THR A 33 4.859 2.003 -4.804 1.00 0.00 O ATOM 451 CB THR A 33 3.099 2.810 -7.153 1.00 0.00 C ATOM 452 OG1 THR A 33 2.717 2.926 -8.514 1.00 0.00 O ATOM 453 CG2 THR A 33 2.525 3.991 -6.362 1.00 0.00 C ATOM 0 H THR A 33 4.551 0.735 -7.571 1.00 0.00 H new ATOM 0 HA THR A 33 5.020 3.665 -7.607 1.00 0.00 H new ATOM 0 HB THR A 33 2.712 1.881 -6.735 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.037 2.252 -8.721 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.437 3.983 -6.435 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.820 3.906 -5.316 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.909 4.925 -6.772 1.00 0.00 H new ATOM 461 N LYS A 34 5.665 4.004 -5.232 1.00 0.00 N ATOM 462 CA LYS A 34 6.120 4.180 -3.828 1.00 0.00 C ATOM 463 C LYS A 34 4.952 4.657 -2.966 1.00 0.00 C ATOM 464 O LYS A 34 4.225 5.562 -3.336 1.00 0.00 O ATOM 465 CB LYS A 34 7.242 5.215 -3.795 1.00 0.00 C ATOM 466 CG LYS A 34 7.813 5.300 -2.378 1.00 0.00 C ATOM 467 CD LYS A 34 9.074 6.176 -2.371 1.00 0.00 C ATOM 468 CE LYS A 34 8.692 7.657 -2.472 1.00 0.00 C ATOM 469 NZ LYS A 34 9.898 8.493 -2.217 1.00 0.00 N ATOM 0 H LYS A 34 5.862 4.790 -5.851 1.00 0.00 H new ATOM 0 HA LYS A 34 6.486 3.230 -3.437 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.027 4.939 -4.499 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.863 6.189 -4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.067 5.717 -1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.052 4.301 -2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.642 6.001 -1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.720 5.902 -3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.287 7.874 -3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.911 7.894 -1.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.644 9.499 -2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.265 8.292 -1.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.629 8.273 -2.923 1.00 0.00 H new ATOM 483 N VAL A 35 4.764 4.048 -1.820 1.00 0.00 N ATOM 484 CA VAL A 35 3.637 4.451 -0.920 1.00 0.00 C ATOM 485 C VAL A 35 4.171 4.777 0.473 1.00 0.00 C ATOM 486 O VAL A 35 4.971 4.055 1.038 1.00 0.00 O ATOM 487 CB VAL A 35 2.617 3.314 -0.837 1.00 0.00 C ATOM 488 CG1 VAL A 35 1.844 3.246 -2.154 1.00 0.00 C ATOM 489 CG2 VAL A 35 3.333 1.982 -0.601 1.00 0.00 C ATOM 0 H VAL A 35 5.344 3.287 -1.468 1.00 0.00 H new ATOM 0 HA VAL A 35 3.153 5.339 -1.326 1.00 0.00 H new ATOM 0 HB VAL A 35 1.933 3.500 -0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.114 2.438 -2.106 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.329 4.192 -2.323 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.538 3.059 -2.974 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.598 1.179 -0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.020 1.787 -1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.892 2.030 0.334 1.00 0.00 H new ATOM 499 N THR A 36 3.731 5.876 1.020 1.00 0.00 N ATOM 500 CA THR A 36 4.195 6.287 2.370 1.00 0.00 C ATOM 501 C THR A 36 3.426 5.514 3.438 1.00 0.00 C ATOM 502 O THR A 36 2.206 5.487 3.449 1.00 0.00 O ATOM 503 CB THR A 36 3.952 7.783 2.545 1.00 0.00 C ATOM 504 OG1 THR A 36 4.624 8.488 1.512 1.00 0.00 O ATOM 505 CG2 THR A 36 4.481 8.236 3.904 1.00 0.00 C ATOM 0 H THR A 36 3.063 6.511 0.583 1.00 0.00 H new ATOM 0 HA THR A 36 5.259 6.072 2.473 1.00 0.00 H new ATOM 0 HB THR A 36 2.883 7.988 2.493 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.470 9.450 1.619 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.305 9.305 4.025 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.965 7.692 4.695 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.551 8.035 3.963 1.00 0.00 H new ATOM 513 N ILE A 37 4.135 4.889 4.339 1.00 0.00 N ATOM 514 CA ILE A 37 3.478 4.106 5.423 1.00 0.00 C ATOM 515 C ILE A 37 3.572 4.875 6.740 1.00 0.00 C ATOM 516 O ILE A 37 4.642 5.267 7.173 1.00 0.00 O ATOM 517 CB ILE A 37 4.194 2.763 5.570 1.00 0.00 C ATOM 518 CG1 ILE A 37 4.067 1.977 4.262 1.00 0.00 C ATOM 519 CG2 ILE A 37 3.559 1.965 6.709 1.00 0.00 C ATOM 520 CD1 ILE A 37 4.993 0.760 4.297 1.00 0.00 C ATOM 0 H ILE A 37 5.155 4.888 4.370 1.00 0.00 H new ATOM 0 HA ILE A 37 2.429 3.943 5.174 1.00 0.00 H new ATOM 0 HB ILE A 37 5.247 2.934 5.794 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.035 1.656 4.118 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.323 2.616 3.417 1.00 0.00 H new ATOM 0 HG21 ILE A 37 4.071 1.008 6.812 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.647 2.526 7.639 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.506 1.791 6.488 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.899 0.204 3.364 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.024 1.091 4.420 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.717 0.116 5.132 1.00 0.00 H new ATOM 532 N VAL A 38 2.452 5.080 7.386 1.00 0.00 N ATOM 533 CA VAL A 38 2.432 5.807 8.691 1.00 0.00 C ATOM 534 C VAL A 38 2.032 4.822 9.792 1.00 0.00 C ATOM 535 O VAL A 38 1.984 5.159 10.959 1.00 0.00 O ATOM 536 CB VAL A 38 1.413 6.953 8.622 1.00 0.00 C ATOM 537 CG1 VAL A 38 1.914 8.020 7.646 1.00 0.00 C ATOM 538 CG2 VAL A 38 0.061 6.420 8.133 1.00 0.00 C ATOM 0 H VAL A 38 1.537 4.769 7.059 1.00 0.00 H new ATOM 0 HA VAL A 38 3.417 6.221 8.906 1.00 0.00 H new ATOM 0 HB VAL A 38 1.294 7.386 9.615 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.192 8.835 7.595 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.873 8.406 7.990 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.034 7.580 6.656 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.657 7.238 8.086 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.179 5.984 7.141 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.301 5.658 8.823 1.00 0.00 H new ATOM 548 N GLY A 39 1.751 3.598 9.431 1.00 0.00 N ATOM 549 CA GLY A 39 1.357 2.596 10.465 1.00 0.00 C ATOM 550 C GLY A 39 1.232 1.204 9.838 1.00 0.00 C ATOM 551 O GLY A 39 1.406 1.025 8.648 1.00 0.00 O ATOM 0 H GLY A 39 1.777 3.250 8.472 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.099 2.577 11.264 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.408 2.885 10.918 1.00 0.00 H new ATOM 555 N GLU A 40 0.933 0.211 10.641 1.00 0.00 N ATOM 556 CA GLU A 40 0.796 -1.183 10.113 1.00 0.00 C ATOM 557 C GLU A 40 -0.355 -1.895 10.820 1.00 0.00 C ATOM 558 O GLU A 40 -0.769 -1.518 11.900 1.00 0.00 O ATOM 559 CB GLU A 40 2.097 -1.967 10.347 1.00 0.00 C ATOM 560 CG GLU A 40 2.377 -2.091 11.852 1.00 0.00 C ATOM 561 CD GLU A 40 3.716 -2.805 12.064 1.00 0.00 C ATOM 562 OE1 GLU A 40 4.044 -3.655 11.256 1.00 0.00 O ATOM 563 OE2 GLU A 40 4.387 -2.489 13.033 1.00 0.00 O ATOM 0 H GLU A 40 0.777 0.307 11.644 1.00 0.00 H new ATOM 0 HA GLU A 40 0.592 -1.133 9.043 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.018 -2.959 9.901 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.928 -1.462 9.855 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.403 -1.103 12.311 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.575 -2.647 12.338 1.00 0.00 H new ATOM 570 N GLU A 41 -0.865 -2.933 10.218 1.00 0.00 N ATOM 571 CA GLU A 41 -1.981 -3.691 10.848 1.00 0.00 C ATOM 572 C GLU A 41 -1.964 -5.131 10.332 1.00 0.00 C ATOM 573 O GLU A 41 -2.279 -5.404 9.189 1.00 0.00 O ATOM 574 CB GLU A 41 -3.323 -3.035 10.498 1.00 0.00 C ATOM 575 CG GLU A 41 -4.414 -3.532 11.456 1.00 0.00 C ATOM 576 CD GLU A 41 -4.702 -5.010 11.180 1.00 0.00 C ATOM 577 OE1 GLU A 41 -4.569 -5.415 10.036 1.00 0.00 O ATOM 578 OE2 GLU A 41 -5.043 -5.714 12.116 1.00 0.00 O ATOM 0 H GLU A 41 -0.556 -3.290 9.314 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.856 -3.686 11.931 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.236 -1.951 10.564 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.595 -3.271 9.469 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.093 -3.400 12.489 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.322 -2.943 11.327 1.00 0.00 H new ATOM 585 N GLY A 42 -1.604 -6.051 11.179 1.00 0.00 N ATOM 586 CA GLY A 42 -1.565 -7.486 10.776 1.00 0.00 C ATOM 587 C GLY A 42 -0.681 -7.686 9.542 1.00 0.00 C ATOM 588 O GLY A 42 0.394 -7.129 9.424 1.00 0.00 O ATOM 0 H GLY A 42 -1.332 -5.870 12.145 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.186 -8.089 11.601 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.576 -7.835 10.564 1.00 0.00 H new ATOM 592 N ALA A 43 -1.135 -8.491 8.622 1.00 0.00 N ATOM 593 CA ALA A 43 -0.346 -8.750 7.390 1.00 0.00 C ATOM 594 C ALA A 43 -0.643 -7.651 6.369 1.00 0.00 C ATOM 595 O ALA A 43 -0.476 -7.833 5.176 1.00 0.00 O ATOM 596 CB ALA A 43 -0.751 -10.113 6.821 1.00 0.00 C ATOM 0 H ALA A 43 -2.027 -8.984 8.673 1.00 0.00 H new ATOM 0 HA ALA A 43 0.720 -8.753 7.616 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.178 -10.314 5.916 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.549 -10.890 7.559 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.815 -10.106 6.583 1.00 0.00 H new ATOM 602 N PHE A 44 -1.085 -6.507 6.830 1.00 0.00 N ATOM 603 CA PHE A 44 -1.403 -5.381 5.896 1.00 0.00 C ATOM 604 C PHE A 44 -0.734 -4.101 6.384 1.00 0.00 C ATOM 605 O PHE A 44 -0.607 -3.860 7.569 1.00 0.00 O ATOM 606 CB PHE A 44 -2.917 -5.170 5.840 1.00 0.00 C ATOM 607 CG PHE A 44 -3.559 -6.349 5.154 1.00 0.00 C ATOM 608 CD1 PHE A 44 -3.958 -7.463 5.901 1.00 0.00 C ATOM 609 CD2 PHE A 44 -3.759 -6.325 3.769 1.00 0.00 C ATOM 610 CE1 PHE A 44 -4.556 -8.556 5.262 1.00 0.00 C ATOM 611 CE2 PHE A 44 -4.359 -7.417 3.130 1.00 0.00 C ATOM 612 CZ PHE A 44 -4.757 -8.532 3.876 1.00 0.00 C ATOM 0 H PHE A 44 -1.240 -6.303 7.817 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.032 -5.628 4.901 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.318 -5.058 6.847 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.148 -4.251 5.301 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.805 -7.480 6.970 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.451 -5.465 3.193 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.862 -9.417 5.837 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.515 -7.399 2.061 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.219 -9.374 3.383 1.00 0.00 H new ATOM 622 N TYR A 45 -0.305 -3.277 5.462 1.00 0.00 N ATOM 623 CA TYR A 45 0.365 -1.993 5.827 1.00 0.00 C ATOM 624 C TYR A 45 -0.567 -0.826 5.509 1.00 0.00 C ATOM 625 O TYR A 45 -1.244 -0.807 4.496 1.00 0.00 O ATOM 626 CB TYR A 45 1.662 -1.848 5.025 1.00 0.00 C ATOM 627 CG TYR A 45 2.738 -2.724 5.632 1.00 0.00 C ATOM 628 CD1 TYR A 45 3.218 -2.442 6.918 1.00 0.00 C ATOM 629 CD2 TYR A 45 3.256 -3.809 4.915 1.00 0.00 C ATOM 630 CE1 TYR A 45 4.215 -3.245 7.485 1.00 0.00 C ATOM 631 CE2 TYR A 45 4.254 -4.609 5.484 1.00 0.00 C ATOM 632 CZ TYR A 45 4.733 -4.328 6.768 1.00 0.00 C ATOM 633 OH TYR A 45 5.717 -5.118 7.325 1.00 0.00 O ATOM 0 H TYR A 45 -0.392 -3.442 4.459 1.00 0.00 H new ATOM 0 HA TYR A 45 0.597 -1.992 6.892 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.492 -2.131 3.986 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.985 -0.807 5.023 1.00 0.00 H new ATOM 0 HD1 TYR A 45 2.819 -1.605 7.472 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.886 -4.029 3.924 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.584 -3.028 8.476 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.655 -5.445 4.930 1.00 0.00 H new ATOM 0 HH TYR A 45 5.964 -5.826 6.694 1.00 0.00 H new ATOM 643 N LYS A 46 -0.606 0.152 6.377 1.00 0.00 N ATOM 644 CA LYS A 46 -1.489 1.329 6.149 1.00 0.00 C ATOM 645 C LYS A 46 -0.715 2.400 5.384 1.00 0.00 C ATOM 646 O LYS A 46 0.389 2.764 5.749 1.00 0.00 O ATOM 647 CB LYS A 46 -1.937 1.894 7.497 1.00 0.00 C ATOM 648 CG LYS A 46 -2.901 3.063 7.272 1.00 0.00 C ATOM 649 CD LYS A 46 -3.387 3.596 8.622 1.00 0.00 C ATOM 650 CE LYS A 46 -4.364 4.750 8.395 1.00 0.00 C ATOM 651 NZ LYS A 46 -4.851 5.255 9.710 1.00 0.00 N ATOM 0 H LYS A 46 -0.060 0.184 7.238 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.362 1.025 5.571 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.424 1.116 8.084 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.071 2.229 8.068 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.403 3.856 6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.750 2.737 6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.873 2.800 9.185 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.539 3.935 9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.874 5.553 7.844 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.205 4.414 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.516 6.040 9.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.334 4.488 10.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.044 5.590 10.274 1.00 0.00 H new ATOM 665 N ILE A 47 -1.290 2.905 4.323 1.00 0.00 N ATOM 666 CA ILE A 47 -0.607 3.957 3.513 1.00 0.00 C ATOM 667 C ILE A 47 -1.548 5.139 3.302 1.00 0.00 C ATOM 668 O ILE A 47 -2.759 5.004 3.316 1.00 0.00 O ATOM 669 CB ILE A 47 -0.200 3.375 2.158 1.00 0.00 C ATOM 670 CG1 ILE A 47 -1.395 2.664 1.516 1.00 0.00 C ATOM 671 CG2 ILE A 47 0.936 2.375 2.364 1.00 0.00 C ATOM 672 CD1 ILE A 47 -1.063 2.329 0.060 1.00 0.00 C ATOM 0 H ILE A 47 -2.211 2.631 3.981 1.00 0.00 H new ATOM 0 HA ILE A 47 0.282 4.298 4.043 1.00 0.00 H new ATOM 0 HB ILE A 47 0.130 4.181 1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.629 1.753 2.066 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.279 3.300 1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.231 1.956 1.402 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.789 2.881 2.816 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.600 1.573 3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.912 1.823 -0.400 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.850 3.248 -0.485 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.190 1.677 0.027 1.00 0.00 H new ATOM 684 N GLU A 48 -0.990 6.303 3.107 1.00 0.00 N ATOM 685 CA GLU A 48 -1.834 7.512 2.895 1.00 0.00 C ATOM 686 C GLU A 48 -2.305 7.569 1.438 1.00 0.00 C ATOM 687 O GLU A 48 -1.582 7.982 0.547 1.00 0.00 O ATOM 688 CB GLU A 48 -1.021 8.760 3.236 1.00 0.00 C ATOM 689 CG GLU A 48 -1.904 9.998 3.077 1.00 0.00 C ATOM 690 CD GLU A 48 -1.137 11.246 3.522 1.00 0.00 C ATOM 691 OE1 GLU A 48 0.068 11.151 3.688 1.00 0.00 O ATOM 692 OE2 GLU A 48 -1.771 12.274 3.690 1.00 0.00 O ATOM 0 H GLU A 48 0.016 6.468 3.085 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.709 7.465 3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.646 8.696 4.257 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.152 8.832 2.581 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.214 10.103 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.811 9.887 3.671 1.00 0.00 H new ATOM 699 N TYR A 49 -3.516 7.153 1.196 1.00 0.00 N ATOM 700 CA TYR A 49 -4.059 7.167 -0.190 1.00 0.00 C ATOM 701 C TYR A 49 -4.554 8.572 -0.545 1.00 0.00 C ATOM 702 O TYR A 49 -5.085 9.288 0.282 1.00 0.00 O ATOM 703 CB TYR A 49 -5.210 6.167 -0.284 1.00 0.00 C ATOM 704 CG TYR A 49 -5.759 6.158 -1.692 1.00 0.00 C ATOM 705 CD1 TYR A 49 -5.049 5.520 -2.714 1.00 0.00 C ATOM 706 CD2 TYR A 49 -6.977 6.790 -1.975 1.00 0.00 C ATOM 707 CE1 TYR A 49 -5.553 5.512 -4.018 1.00 0.00 C ATOM 708 CE2 TYR A 49 -7.482 6.782 -3.280 1.00 0.00 C ATOM 709 CZ TYR A 49 -6.770 6.144 -4.301 1.00 0.00 C ATOM 710 OH TYR A 49 -7.268 6.137 -5.588 1.00 0.00 O ATOM 0 H TYR A 49 -4.158 6.801 1.906 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.274 6.888 -0.893 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -4.863 5.170 -0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -5.996 6.434 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -4.110 5.033 -2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -7.526 7.283 -1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.004 5.019 -4.807 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -8.421 7.268 -3.499 1.00 0.00 H new ATOM 0 HH TYR A 49 -8.121 6.618 -5.611 1.00 0.00 H new ATOM 720 N LYS A 50 -4.382 8.966 -1.777 1.00 0.00 N ATOM 721 CA LYS A 50 -4.830 10.324 -2.208 1.00 0.00 C ATOM 722 C LYS A 50 -6.254 10.595 -1.705 1.00 0.00 C ATOM 723 O LYS A 50 -6.545 11.643 -1.155 1.00 0.00 O ATOM 724 CB LYS A 50 -4.829 10.376 -3.739 1.00 0.00 C ATOM 725 CG LYS A 50 -3.393 10.284 -4.262 1.00 0.00 C ATOM 726 CD LYS A 50 -3.372 10.525 -5.780 1.00 0.00 C ATOM 727 CE LYS A 50 -4.046 9.361 -6.514 1.00 0.00 C ATOM 728 NZ LYS A 50 -3.673 9.398 -7.957 1.00 0.00 N ATOM 0 H LYS A 50 -3.948 8.403 -2.509 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.156 11.075 -1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.425 9.556 -4.140 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.291 11.302 -4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.766 11.020 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.976 9.303 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.886 11.457 -6.014 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.343 10.633 -6.123 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.739 8.413 -6.073 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.129 9.427 -6.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.131 8.608 -8.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.987 10.298 -8.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.641 9.314 -8.051 1.00 0.00 H new ATOM 742 N GLY A 51 -7.141 9.662 -1.887 1.00 0.00 N ATOM 743 CA GLY A 51 -8.545 9.860 -1.417 1.00 0.00 C ATOM 744 C GLY A 51 -8.587 9.850 0.117 1.00 0.00 C ATOM 745 O GLY A 51 -9.301 10.615 0.739 1.00 0.00 O ATOM 0 H GLY A 51 -6.958 8.767 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.934 10.806 -1.794 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -9.185 9.071 -1.812 1.00 0.00 H new ATOM 749 N SER A 52 -7.831 8.983 0.731 1.00 0.00 N ATOM 750 CA SER A 52 -7.830 8.911 2.220 1.00 0.00 C ATOM 751 C SER A 52 -6.715 7.968 2.681 1.00 0.00 C ATOM 752 O SER A 52 -5.543 8.269 2.559 1.00 0.00 O ATOM 753 CB SER A 52 -9.179 8.377 2.713 1.00 0.00 C ATOM 754 OG SER A 52 -10.163 9.395 2.601 1.00 0.00 O ATOM 0 H SER A 52 -7.212 8.319 0.265 1.00 0.00 H new ATOM 0 HA SER A 52 -7.664 9.908 2.629 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.473 7.506 2.127 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.096 8.050 3.749 1.00 0.00 H new ATOM 0 HG SER A 52 -9.756 10.204 2.227 1.00 0.00 H new ATOM 760 N HIS A 53 -7.078 6.824 3.217 1.00 0.00 N ATOM 761 CA HIS A 53 -6.056 5.842 3.695 1.00 0.00 C ATOM 762 C HIS A 53 -6.338 4.474 3.073 1.00 0.00 C ATOM 763 O HIS A 53 -7.330 3.830 3.362 1.00 0.00 O ATOM 764 CB HIS A 53 -6.135 5.747 5.216 1.00 0.00 C ATOM 765 CG HIS A 53 -5.728 7.066 5.813 1.00 0.00 C ATOM 766 ND1 HIS A 53 -6.655 8.026 6.192 1.00 0.00 N ATOM 767 CD2 HIS A 53 -4.497 7.602 6.097 1.00 0.00 C ATOM 768 CE1 HIS A 53 -5.972 9.079 6.679 1.00 0.00 C ATOM 769 NE2 HIS A 53 -4.653 8.873 6.644 1.00 0.00 N ATOM 0 H HIS A 53 -8.046 6.529 3.343 1.00 0.00 H new ATOM 0 HA HIS A 53 -5.058 6.168 3.402 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.149 5.491 5.525 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -5.482 4.953 5.578 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.550 7.112 5.923 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -6.435 9.981 7.053 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.918 9.510 6.952 1.00 0.00 H new ATOM 777 N GLY A 54 -5.461 4.030 2.214 1.00 0.00 N ATOM 778 CA GLY A 54 -5.647 2.707 1.544 1.00 0.00 C ATOM 779 C GLY A 54 -4.811 1.647 2.256 1.00 0.00 C ATOM 780 O GLY A 54 -3.808 1.945 2.879 1.00 0.00 O ATOM 0 H GLY A 54 -4.615 4.531 1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.700 2.425 1.561 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.351 2.774 0.497 1.00 0.00 H new ATOM 784 N TYR A 55 -5.219 0.406 2.165 1.00 0.00 N ATOM 785 CA TYR A 55 -4.462 -0.701 2.828 1.00 0.00 C ATOM 786 C TYR A 55 -4.015 -1.717 1.782 1.00 0.00 C ATOM 787 O TYR A 55 -4.742 -2.048 0.862 1.00 0.00 O ATOM 788 CB TYR A 55 -5.361 -1.391 3.849 1.00 0.00 C ATOM 789 CG TYR A 55 -5.713 -0.408 4.938 1.00 0.00 C ATOM 790 CD1 TYR A 55 -6.787 0.473 4.768 1.00 0.00 C ATOM 791 CD2 TYR A 55 -4.961 -0.377 6.117 1.00 0.00 C ATOM 792 CE1 TYR A 55 -7.109 1.386 5.779 1.00 0.00 C ATOM 793 CE2 TYR A 55 -5.283 0.536 7.128 1.00 0.00 C ATOM 794 CZ TYR A 55 -6.357 1.417 6.959 1.00 0.00 C ATOM 795 OH TYR A 55 -6.673 2.316 7.958 1.00 0.00 O ATOM 0 H TYR A 55 -6.051 0.110 1.655 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.587 -0.288 3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.267 -1.758 3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.853 -2.257 4.273 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -7.367 0.448 3.857 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.132 -1.057 6.247 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -7.938 2.066 5.649 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.703 0.560 8.038 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.052 2.203 8.708 1.00 0.00 H new ATOM 805 N VAL A 56 -2.816 -2.219 1.921 1.00 0.00 N ATOM 806 CA VAL A 56 -2.292 -3.225 0.949 1.00 0.00 C ATOM 807 C VAL A 56 -1.600 -4.352 1.716 1.00 0.00 C ATOM 808 O VAL A 56 -1.100 -4.162 2.808 1.00 0.00 O ATOM 809 CB VAL A 56 -1.293 -2.555 0.003 1.00 0.00 C ATOM 810 CG1 VAL A 56 -2.032 -1.562 -0.894 1.00 0.00 C ATOM 811 CG2 VAL A 56 -0.232 -1.811 0.816 1.00 0.00 C ATOM 0 H VAL A 56 -2.172 -1.973 2.673 1.00 0.00 H new ATOM 0 HA VAL A 56 -3.117 -3.634 0.365 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.811 -3.316 -0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.322 -1.083 -1.569 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.787 -2.090 -1.476 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.514 -0.804 -0.277 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.478 -1.335 0.139 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.712 -1.050 1.431 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.296 -2.517 1.458 1.00 0.00 H new ATOM 821 N ALA A 57 -1.575 -5.526 1.149 1.00 0.00 N ATOM 822 CA ALA A 57 -0.930 -6.681 1.833 1.00 0.00 C ATOM 823 C ALA A 57 0.597 -6.575 1.750 1.00 0.00 C ATOM 824 O ALA A 57 1.154 -6.041 0.808 1.00 0.00 O ATOM 825 CB ALA A 57 -1.405 -7.980 1.179 1.00 0.00 C ATOM 0 H ALA A 57 -1.976 -5.736 0.235 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.213 -6.676 2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.936 -8.830 1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.488 -8.059 1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.129 -7.978 0.124 1.00 0.00 H new ATOM 831 N LYS A 58 1.270 -7.096 2.739 1.00 0.00 N ATOM 832 CA LYS A 58 2.761 -7.061 2.754 1.00 0.00 C ATOM 833 C LYS A 58 3.317 -7.919 1.610 1.00 0.00 C ATOM 834 O LYS A 58 4.479 -7.835 1.257 1.00 0.00 O ATOM 835 CB LYS A 58 3.251 -7.614 4.097 1.00 0.00 C ATOM 836 CG LYS A 58 2.773 -9.062 4.275 1.00 0.00 C ATOM 837 CD LYS A 58 3.237 -9.589 5.639 1.00 0.00 C ATOM 838 CE LYS A 58 2.760 -11.033 5.823 1.00 0.00 C ATOM 839 NZ LYS A 58 3.243 -11.558 7.132 1.00 0.00 N ATOM 0 H LYS A 58 0.845 -7.550 3.548 1.00 0.00 H new ATOM 0 HA LYS A 58 3.106 -6.035 2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.339 -7.574 4.141 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.876 -6.996 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.686 -9.109 4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.171 -9.688 3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.324 -9.543 5.707 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.841 -8.960 6.437 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.672 -11.075 5.783 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.133 -11.656 5.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.918 -12.538 7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.282 -11.533 7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.866 -10.970 7.902 1.00 0.00 H new ATOM 853 N GLU A 59 2.496 -8.752 1.038 1.00 0.00 N ATOM 854 CA GLU A 59 2.965 -9.628 -0.076 1.00 0.00 C ATOM 855 C GLU A 59 3.302 -8.781 -1.310 1.00 0.00 C ATOM 856 O GLU A 59 4.220 -9.074 -2.055 1.00 0.00 O ATOM 857 CB GLU A 59 1.851 -10.625 -0.427 1.00 0.00 C ATOM 858 CG GLU A 59 0.699 -9.891 -1.127 1.00 0.00 C ATOM 859 CD GLU A 59 -0.527 -10.802 -1.194 1.00 0.00 C ATOM 860 OE1 GLU A 59 -0.360 -11.967 -1.512 1.00 0.00 O ATOM 861 OE2 GLU A 59 -1.616 -10.320 -0.922 1.00 0.00 O ATOM 0 H GLU A 59 1.515 -8.866 1.293 1.00 0.00 H new ATOM 0 HA GLU A 59 3.861 -10.163 0.237 1.00 0.00 H new ATOM 0 HB2 GLU A 59 2.243 -11.409 -1.076 1.00 0.00 H new ATOM 0 HB3 GLU A 59 1.488 -11.112 0.478 1.00 0.00 H new ATOM 0 HG2 GLU A 59 0.455 -8.977 -0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 59 1.000 -9.596 -2.132 1.00 0.00 H new ATOM 868 N TYR A 60 2.557 -7.736 -1.539 1.00 0.00 N ATOM 869 CA TYR A 60 2.821 -6.876 -2.729 1.00 0.00 C ATOM 870 C TYR A 60 3.793 -5.761 -2.340 1.00 0.00 C ATOM 871 O TYR A 60 4.187 -4.949 -3.159 1.00 0.00 O ATOM 872 CB TYR A 60 1.503 -6.260 -3.203 1.00 0.00 C ATOM 873 CG TYR A 60 0.502 -7.364 -3.463 1.00 0.00 C ATOM 874 CD1 TYR A 60 0.729 -8.278 -4.496 1.00 0.00 C ATOM 875 CD2 TYR A 60 -0.650 -7.474 -2.672 1.00 0.00 C ATOM 876 CE1 TYR A 60 -0.192 -9.305 -4.739 1.00 0.00 C ATOM 877 CE2 TYR A 60 -1.572 -8.500 -2.915 1.00 0.00 C ATOM 878 CZ TYR A 60 -1.343 -9.415 -3.950 1.00 0.00 C ATOM 879 OH TYR A 60 -2.250 -10.427 -4.190 1.00 0.00 O ATOM 0 H TYR A 60 1.776 -7.439 -0.954 1.00 0.00 H new ATOM 0 HA TYR A 60 3.255 -7.475 -3.530 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.117 -5.573 -2.450 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.665 -5.679 -4.111 1.00 0.00 H new ATOM 0 HD1 TYR A 60 1.615 -8.192 -5.107 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.827 -6.767 -1.875 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.014 -10.012 -5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.459 -8.585 -2.305 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.991 -10.360 -3.552 1.00 0.00 H new ATOM 889 N ILE A 61 4.188 -5.718 -1.092 1.00 0.00 N ATOM 890 CA ILE A 61 5.141 -4.659 -0.628 1.00 0.00 C ATOM 891 C ILE A 61 6.483 -5.295 -0.299 1.00 0.00 C ATOM 892 O ILE A 61 6.566 -6.293 0.392 1.00 0.00 O ATOM 893 CB ILE A 61 4.588 -3.961 0.615 1.00 0.00 C ATOM 894 CG1 ILE A 61 3.188 -3.402 0.316 1.00 0.00 C ATOM 895 CG2 ILE A 61 5.521 -2.817 1.018 1.00 0.00 C ATOM 896 CD1 ILE A 61 3.216 -2.505 -0.934 1.00 0.00 C ATOM 0 H ILE A 61 3.890 -6.374 -0.370 1.00 0.00 H new ATOM 0 HA ILE A 61 5.268 -3.922 -1.421 1.00 0.00 H new ATOM 0 HB ILE A 61 4.522 -4.680 1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.488 -4.223 0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.829 -2.831 1.172 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.126 -2.320 1.904 1.00 0.00 H new ATOM 0 HG22 ILE A 61 6.512 -3.215 1.237 1.00 0.00 H new ATOM 0 HG23 ILE A 61 5.591 -2.099 0.201 1.00 0.00 H new ATOM 0 HD11 ILE A 61 2.215 -2.120 -1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.900 -1.672 -0.769 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.553 -3.087 -1.792 1.00 0.00 H new ATOM 908 N LYS A 62 7.540 -4.715 -0.800 1.00 0.00 N ATOM 909 CA LYS A 62 8.907 -5.256 -0.548 1.00 0.00 C ATOM 910 C LYS A 62 9.821 -4.129 -0.080 1.00 0.00 C ATOM 911 O LYS A 62 9.564 -2.965 -0.328 1.00 0.00 O ATOM 912 CB LYS A 62 9.463 -5.847 -1.846 1.00 0.00 C ATOM 913 CG LYS A 62 10.847 -6.449 -1.587 1.00 0.00 C ATOM 914 CD LYS A 62 11.348 -7.156 -2.845 1.00 0.00 C ATOM 915 CE LYS A 62 12.724 -7.766 -2.569 1.00 0.00 C ATOM 916 NZ LYS A 62 12.608 -8.787 -1.488 1.00 0.00 N ATOM 0 H LYS A 62 7.514 -3.877 -1.381 1.00 0.00 H new ATOM 0 HA LYS A 62 8.857 -6.029 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 62 8.788 -6.613 -2.227 1.00 0.00 H new ATOM 0 HB3 LYS A 62 9.530 -5.073 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 62 11.546 -5.665 -1.297 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.797 -7.155 -0.758 1.00 0.00 H new ATOM 0 HD2 LYS A 62 10.646 -7.935 -3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 62 11.410 -6.449 -3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 62 13.119 -8.224 -3.476 1.00 0.00 H new ATOM 0 HE3 LYS A 62 13.426 -6.987 -2.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 13.409 -9.448 -1.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 12.617 -8.314 -0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 11.717 -9.311 -1.600 1.00 0.00 H new ATOM 930 N ASP A 63 10.888 -4.481 0.592 1.00 0.00 N ATOM 931 CA ASP A 63 11.862 -3.464 1.092 1.00 0.00 C ATOM 932 C ASP A 63 11.324 -2.828 2.373 1.00 0.00 C ATOM 933 O ASP A 63 11.946 -2.884 3.419 1.00 0.00 O ATOM 934 CB ASP A 63 12.081 -2.371 0.020 1.00 0.00 C ATOM 935 CG ASP A 63 13.479 -1.763 0.168 1.00 0.00 C ATOM 936 OD1 ASP A 63 14.094 -1.985 1.197 1.00 0.00 O ATOM 937 OD2 ASP A 63 13.909 -1.090 -0.754 1.00 0.00 O ATOM 0 H ASP A 63 11.129 -5.446 0.819 1.00 0.00 H new ATOM 0 HA ASP A 63 12.814 -3.952 1.301 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.965 -2.799 -0.976 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.325 -1.593 0.123 1.00 0.00 H new ATOM 942 N ILE A 64 10.172 -2.224 2.293 1.00 0.00 N ATOM 943 CA ILE A 64 9.569 -1.569 3.490 1.00 0.00 C ATOM 944 C ILE A 64 10.653 -0.782 4.236 1.00 0.00 C ATOM 945 O ILE A 64 11.034 -1.110 5.345 1.00 0.00 O ATOM 946 CB ILE A 64 8.953 -2.628 4.415 1.00 0.00 C ATOM 947 CG1 ILE A 64 7.877 -3.396 3.636 1.00 0.00 C ATOM 948 CG2 ILE A 64 8.312 -1.940 5.638 1.00 0.00 C ATOM 949 CD1 ILE A 64 7.432 -4.617 4.444 1.00 0.00 C ATOM 0 H ILE A 64 9.616 -2.155 1.441 1.00 0.00 H new ATOM 0 HA ILE A 64 8.781 -0.886 3.172 1.00 0.00 H new ATOM 0 HB ILE A 64 9.727 -3.315 4.758 1.00 0.00 H new ATOM 0 HG12 ILE A 64 7.024 -2.747 3.439 1.00 0.00 H new ATOM 0 HG13 ILE A 64 8.269 -3.710 2.669 1.00 0.00 H new ATOM 0 HG21 ILE A 64 7.876 -2.694 6.293 1.00 0.00 H new ATOM 0 HG22 ILE A 64 9.074 -1.383 6.183 1.00 0.00 H new ATOM 0 HG23 ILE A 64 7.533 -1.255 5.303 1.00 0.00 H new ATOM 0 HD11 ILE A 64 6.668 -5.161 3.889 1.00 0.00 H new ATOM 0 HD12 ILE A 64 8.288 -5.269 4.619 1.00 0.00 H new ATOM 0 HD13 ILE A 64 7.023 -4.291 5.400 1.00 0.00 H new