USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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 Single : A 5 THR OG1 : rot 180:sc= 0.0335 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.62 K(o=-2.6,f=-8.4!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0714 X(o=-0.071,f=-0.26) USER MOD Single : A 17 SER OG : rot 37:sc= 0.544 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -157:sc= -0.0318 (180deg=-0.229) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.599 2.284 1.086 1.00 0.00 N ATOM 30 CA CYS A 3 7.096 3.521 1.677 1.00 0.00 C ATOM 31 C CYS A 3 8.621 3.541 1.695 1.00 0.00 C ATOM 32 O CYS A 3 9.271 2.680 1.102 1.00 0.00 O ATOM 33 CB CYS A 3 6.555 3.685 3.098 1.00 0.00 C ATOM 34 SG CYS A 3 4.978 2.823 3.398 1.00 0.00 S ATOM 0 HA CYS A 3 6.747 4.353 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.299 3.315 3.803 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.421 4.747 3.304 1.00 0.00 H new ATOM 39 N ALA A 4 9.186 4.529 2.381 1.00 0.00 N ATOM 40 CA ALA A 4 10.635 4.660 2.479 1.00 0.00 C ATOM 41 C ALA A 4 11.172 3.911 3.694 1.00 0.00 C ATOM 42 O ALA A 4 10.963 4.324 4.835 1.00 0.00 O ATOM 43 CB ALA A 4 11.029 6.128 2.546 1.00 0.00 C ATOM 0 H ALA A 4 8.663 5.250 2.877 1.00 0.00 H new ATOM 0 HA ALA A 4 11.077 4.217 1.586 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.113 6.211 2.619 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.686 6.638 1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.570 6.588 3.421 1.00 0.00 H new ATOM 49 N THR A 5 11.866 2.805 3.442 1.00 0.00 N ATOM 50 CA THR A 5 12.432 1.996 4.514 1.00 0.00 C ATOM 51 C THR A 5 13.776 2.552 4.971 1.00 0.00 C ATOM 52 O THR A 5 14.292 3.510 4.395 1.00 0.00 O ATOM 53 CB THR A 5 12.617 0.531 4.076 1.00 0.00 C ATOM 54 OG1 THR A 5 13.075 0.480 2.720 1.00 0.00 O ATOM 55 CG2 THR A 5 11.313 -0.242 4.206 1.00 0.00 C ATOM 0 H THR A 5 12.049 2.449 2.504 1.00 0.00 H new ATOM 0 HA THR A 5 11.726 2.032 5.343 1.00 0.00 H new ATOM 0 HB THR A 5 13.360 0.071 4.728 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.192 -0.455 2.449 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.469 -1.274 3.891 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.982 -0.226 5.245 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.552 0.219 3.576 1.00 0.00 H new ATOM 63 N LYS A 6 14.339 1.945 6.010 1.00 0.00 N ATOM 64 CA LYS A 6 15.626 2.377 6.544 1.00 0.00 C ATOM 65 C LYS A 6 16.638 2.586 5.422 1.00 0.00 C ATOM 66 O LYS A 6 16.812 1.724 4.562 1.00 0.00 O ATOM 67 CB LYS A 6 16.159 1.346 7.541 1.00 0.00 C ATOM 68 CG LYS A 6 17.537 1.683 8.085 1.00 0.00 C ATOM 69 CD LYS A 6 17.752 1.087 9.466 1.00 0.00 C ATOM 70 CE LYS A 6 19.232 0.952 9.791 1.00 0.00 C ATOM 71 NZ LYS A 6 19.503 -0.227 10.660 1.00 0.00 N ATOM 0 H LYS A 6 13.924 1.152 6.500 1.00 0.00 H new ATOM 0 HA LYS A 6 15.478 3.327 7.057 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.460 1.262 8.373 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.197 0.370 7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.300 1.308 7.403 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.656 2.765 8.132 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.270 1.717 10.214 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.276 0.108 9.519 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.800 0.859 8.865 1.00 0.00 H new ATOM 0 HE3 LYS A 6 19.579 1.858 10.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.522 -0.285 10.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.981 -0.127 11.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.196 -1.094 10.175 1.00 0.00 H new ATOM 85 N GLY A 7 17.304 3.737 5.439 1.00 0.00 N ATOM 86 CA GLY A 7 18.291 4.038 4.419 1.00 0.00 C ATOM 87 C GLY A 7 17.737 4.919 3.317 1.00 0.00 C ATOM 88 O GLY A 7 18.494 5.528 2.561 1.00 0.00 O ATOM 0 H GLY A 7 17.177 4.466 6.141 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.146 4.533 4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.657 3.107 3.986 1.00 0.00 H new ATOM 92 N ILE A 8 16.413 4.986 3.225 1.00 0.00 N ATOM 93 CA ILE A 8 15.759 5.799 2.207 1.00 0.00 C ATOM 94 C ILE A 8 15.477 7.205 2.724 1.00 0.00 C ATOM 95 O ILE A 8 15.049 7.386 3.864 1.00 0.00 O ATOM 96 CB ILE A 8 14.437 5.161 1.741 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.649 3.684 1.403 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.882 5.910 0.539 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.576 3.460 0.229 1.00 0.00 C ATOM 0 H ILE A 8 15.773 4.487 3.843 1.00 0.00 H new ATOM 0 HA ILE A 8 16.444 5.856 1.361 1.00 0.00 H new ATOM 0 HB ILE A 8 13.713 5.228 2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.053 3.174 2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.684 3.227 1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.948 5.447 0.222 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.698 6.949 0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.602 5.871 -0.278 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.680 2.390 0.046 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.163 3.941 -0.658 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.554 3.887 0.451 1.00 0.00 H new ATOM 111 N LYS A 9 15.718 8.200 1.877 1.00 0.00 N ATOM 112 CA LYS A 9 15.488 9.592 2.246 1.00 0.00 C ATOM 113 C LYS A 9 14.082 9.781 2.806 1.00 0.00 C ATOM 114 O LYS A 9 13.127 9.160 2.338 1.00 0.00 O ATOM 115 CB LYS A 9 15.692 10.503 1.033 1.00 0.00 C ATOM 116 CG LYS A 9 17.130 10.558 0.549 1.00 0.00 C ATOM 117 CD LYS A 9 17.842 11.801 1.056 1.00 0.00 C ATOM 118 CE LYS A 9 19.290 11.843 0.592 1.00 0.00 C ATOM 119 NZ LYS A 9 19.741 13.233 0.307 1.00 0.00 N ATOM 0 H LYS A 9 16.073 8.068 0.930 1.00 0.00 H new ATOM 0 HA LYS A 9 16.207 9.860 3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.056 10.157 0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.364 11.511 1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.663 9.669 0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.149 10.546 -0.541 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.320 12.690 0.703 1.00 0.00 H new ATOM 0 HD3 LYS A 9 17.807 11.823 2.145 1.00 0.00 H new ATOM 0 HE2 LYS A 9 19.930 11.404 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.402 11.234 -0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 20.733 13.219 -0.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 19.147 13.644 -0.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 19.659 13.808 1.169 1.00 0.00 H new ATOM 133 N CYS A 10 13.961 10.643 3.810 1.00 0.00 N ATOM 134 CA CYS A 10 12.672 10.915 4.434 1.00 0.00 C ATOM 135 C CYS A 10 12.341 12.404 4.373 1.00 0.00 C ATOM 136 O CYS A 10 11.411 12.871 5.028 1.00 0.00 O ATOM 137 CB CYS A 10 12.675 10.442 5.889 1.00 0.00 C ATOM 138 SG CYS A 10 13.366 11.652 7.063 1.00 0.00 S ATOM 0 H CYS A 10 14.741 11.165 4.209 1.00 0.00 H new ATOM 0 HA CYS A 10 11.908 10.367 3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.653 10.207 6.186 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.248 9.517 5.958 1.00 0.00 H new ATOM 143 N ASN A 11 13.110 13.143 3.580 1.00 0.00 N ATOM 144 CA ASN A 11 12.899 14.578 3.432 1.00 0.00 C ATOM 145 C ASN A 11 11.753 14.864 2.467 1.00 0.00 C ATOM 146 O ASN A 11 11.055 15.870 2.595 1.00 0.00 O ATOM 147 CB ASN A 11 14.179 15.255 2.936 1.00 0.00 C ATOM 148 CG ASN A 11 14.797 14.528 1.757 1.00 0.00 C ATOM 149 OD1 ASN A 11 15.682 13.690 1.925 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.331 14.848 0.555 1.00 0.00 N ATOM 0 H ASN A 11 13.885 12.772 3.030 1.00 0.00 H new ATOM 0 HA ASN A 11 12.637 14.983 4.409 1.00 0.00 H new ATOM 0 HB2 ASN A 11 13.956 16.283 2.649 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.902 15.301 3.751 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.708 14.393 -0.276 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.596 15.549 0.463 1.00 0.00 H new ATOM 157 N ASP A 12 11.563 13.971 1.502 1.00 0.00 N ATOM 158 CA ASP A 12 10.501 14.125 0.515 1.00 0.00 C ATOM 159 C ASP A 12 9.444 13.037 0.681 1.00 0.00 C ATOM 160 O ASP A 12 8.250 13.327 0.769 1.00 0.00 O ATOM 161 CB ASP A 12 11.079 14.081 -0.900 1.00 0.00 C ATOM 162 CG ASP A 12 12.328 13.227 -0.988 1.00 0.00 C ATOM 163 OD1 ASP A 12 12.350 12.141 -0.372 1.00 0.00 O ATOM 164 OD2 ASP A 12 13.284 13.645 -1.675 1.00 0.00 O ATOM 0 H ASP A 12 12.131 13.132 1.382 1.00 0.00 H new ATOM 0 HA ASP A 12 10.028 15.094 0.675 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.326 13.691 -1.585 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.312 15.095 -1.226 1.00 0.00 H new ATOM 169 N ILE A 13 9.891 11.787 0.721 1.00 0.00 N ATOM 170 CA ILE A 13 8.983 10.657 0.875 1.00 0.00 C ATOM 171 C ILE A 13 8.832 10.270 2.342 1.00 0.00 C ATOM 172 O ILE A 13 9.754 10.445 3.140 1.00 0.00 O ATOM 173 CB ILE A 13 9.470 9.431 0.080 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.430 8.311 0.140 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.808 8.947 0.620 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.371 7.473 -1.119 1.00 0.00 C ATOM 0 H ILE A 13 10.876 11.531 0.649 1.00 0.00 H new ATOM 0 HA ILE A 13 8.016 10.973 0.483 1.00 0.00 H new ATOM 0 HB ILE A 13 9.604 9.722 -0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.654 7.663 0.988 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.448 8.747 0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.139 8.080 0.048 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.546 9.744 0.531 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.698 8.670 1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.612 6.699 -1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.117 8.108 -1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.341 7.008 -1.292 1.00 0.00 H new ATOM 188 N HIS A 14 7.663 9.741 2.692 1.00 0.00 N ATOM 189 CA HIS A 14 7.392 9.326 4.064 1.00 0.00 C ATOM 190 C HIS A 14 7.693 7.843 4.253 1.00 0.00 C ATOM 191 O HIS A 14 7.590 7.053 3.313 1.00 0.00 O ATOM 192 CB HIS A 14 5.934 9.613 4.427 1.00 0.00 C ATOM 193 CG HIS A 14 5.663 11.056 4.719 1.00 0.00 C ATOM 194 ND1 HIS A 14 6.563 11.875 5.368 1.00 0.00 N ATOM 195 CD2 HIS A 14 4.584 11.827 4.447 1.00 0.00 C ATOM 196 CE1 HIS A 14 6.050 13.087 5.483 1.00 0.00 C ATOM 197 NE2 HIS A 14 4.849 13.085 4.932 1.00 0.00 N ATOM 0 H HIS A 14 6.889 9.590 2.045 1.00 0.00 H new ATOM 0 HA HIS A 14 8.043 9.897 4.726 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.293 9.290 3.606 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.661 9.017 5.298 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.683 11.512 3.943 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.530 13.935 5.948 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.221 13.887 4.876 1.00 0.00 H new ATOM 205 N CYS A 15 8.066 7.470 5.472 1.00 0.00 N ATOM 206 CA CYS A 15 8.383 6.082 5.785 1.00 0.00 C ATOM 207 C CYS A 15 7.141 5.333 6.257 1.00 0.00 C ATOM 208 O CYS A 15 6.184 5.938 6.742 1.00 0.00 O ATOM 209 CB CYS A 15 9.471 6.015 6.858 1.00 0.00 C ATOM 210 SG CYS A 15 10.685 7.370 6.772 1.00 0.00 S ATOM 0 H CYS A 15 8.156 8.111 6.261 1.00 0.00 H new ATOM 0 HA CYS A 15 8.749 5.605 4.876 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.999 6.027 7.840 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.997 5.064 6.768 1.00 0.00 H new ATOM 215 N CYS A 16 7.162 4.012 6.112 1.00 0.00 N ATOM 216 CA CYS A 16 6.039 3.179 6.522 1.00 0.00 C ATOM 217 C CYS A 16 5.852 3.225 8.036 1.00 0.00 C ATOM 218 O CYS A 16 6.804 3.449 8.783 1.00 0.00 O ATOM 219 CB CYS A 16 6.255 1.734 6.068 1.00 0.00 C ATOM 220 SG CYS A 16 5.504 1.341 4.456 1.00 0.00 S ATOM 0 H CYS A 16 7.946 3.496 5.713 1.00 0.00 H new ATOM 0 HA CYS A 16 5.138 3.570 6.050 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.326 1.537 6.016 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.844 1.062 6.822 1.00 0.00 H new ATOM 225 N SER A 17 4.618 3.012 8.481 1.00 0.00 N ATOM 226 CA SER A 17 4.304 3.032 9.905 1.00 0.00 C ATOM 227 C SER A 17 5.247 2.118 10.682 1.00 0.00 C ATOM 228 O SER A 17 5.266 0.906 10.474 1.00 0.00 O ATOM 229 CB SER A 17 2.854 2.604 10.137 1.00 0.00 C ATOM 230 OG SER A 17 2.636 1.279 9.684 1.00 0.00 O ATOM 0 H SER A 17 3.819 2.823 7.876 1.00 0.00 H new ATOM 0 HA SER A 17 4.435 4.052 10.266 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.616 2.673 11.199 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.182 3.286 9.615 1.00 0.00 H new ATOM 0 HG SER A 17 3.430 0.735 9.868 1.00 0.00 H new ATOM 236 N GLY A 18 6.029 2.710 11.580 1.00 0.00 N ATOM 237 CA GLY A 18 6.964 1.935 12.375 1.00 0.00 C ATOM 238 C GLY A 18 8.378 2.476 12.297 1.00 0.00 C ATOM 239 O GLY A 18 9.199 2.217 13.179 1.00 0.00 O ATOM 0 H GLY A 18 6.032 3.712 11.771 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.636 1.931 13.415 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.955 0.900 12.034 1.00 0.00 H new ATOM 243 N LEU A 19 8.665 3.226 11.240 1.00 0.00 N ATOM 244 CA LEU A 19 9.991 3.803 11.048 1.00 0.00 C ATOM 245 C LEU A 19 9.981 5.300 11.340 1.00 0.00 C ATOM 246 O LEU A 19 8.978 5.980 11.122 1.00 0.00 O ATOM 247 CB LEU A 19 10.476 3.554 9.619 1.00 0.00 C ATOM 248 CG LEU A 19 10.825 2.107 9.271 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.072 1.961 7.778 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.040 1.646 10.062 1.00 0.00 C ATOM 0 H LEU A 19 7.997 3.449 10.502 1.00 0.00 H new ATOM 0 HA LEU A 19 10.674 3.320 11.746 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.704 3.896 8.930 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.357 4.171 9.443 1.00 0.00 H new ATOM 0 HG LEU A 19 9.979 1.475 9.542 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.319 0.924 7.550 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.174 2.249 7.231 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.900 2.605 7.482 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.274 0.614 9.801 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.892 2.282 9.824 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.826 1.711 11.129 1.00 0.00 H new ATOM 262 N LYS A 20 11.104 5.809 11.834 1.00 0.00 N ATOM 263 CA LYS A 20 11.227 7.227 12.153 1.00 0.00 C ATOM 264 C LYS A 20 11.919 7.981 11.023 1.00 0.00 C ATOM 265 O LYS A 20 12.791 7.438 10.343 1.00 0.00 O ATOM 266 CB LYS A 20 12.008 7.411 13.457 1.00 0.00 C ATOM 267 CG LYS A 20 11.321 6.806 14.668 1.00 0.00 C ATOM 268 CD LYS A 20 11.211 7.808 15.805 1.00 0.00 C ATOM 269 CE LYS A 20 10.510 7.205 17.013 1.00 0.00 C ATOM 270 NZ LYS A 20 11.474 6.837 18.088 1.00 0.00 N ATOM 0 H LYS A 20 11.943 5.261 12.022 1.00 0.00 H new ATOM 0 HA LYS A 20 10.224 7.635 12.276 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.994 6.960 13.347 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.162 8.476 13.631 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.326 6.461 14.388 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.878 5.932 15.005 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.207 8.145 16.092 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.662 8.687 15.465 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.784 7.918 17.405 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.954 6.320 16.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.957 6.430 18.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.152 6.138 17.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.987 7.686 18.400 1.00 0.00 H new ATOM 284 N CYS A 21 11.527 9.235 10.827 1.00 0.00 N ATOM 285 CA CYS A 21 12.110 10.065 9.780 1.00 0.00 C ATOM 286 C CYS A 21 13.242 10.925 10.334 1.00 0.00 C ATOM 287 O CYS A 21 13.007 12.005 10.875 1.00 0.00 O ATOM 288 CB CYS A 21 11.037 10.957 9.151 1.00 0.00 C ATOM 289 SG CYS A 21 11.700 12.274 8.080 1.00 0.00 S ATOM 0 H CYS A 21 10.807 9.699 11.380 1.00 0.00 H new ATOM 0 HA CYS A 21 12.520 9.406 9.015 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.359 10.335 8.567 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.446 11.412 9.946 1.00 0.00 H new ATOM 294 N ASP A 22 14.470 10.437 10.194 1.00 0.00 N ATOM 295 CA ASP A 22 15.639 11.161 10.680 1.00 0.00 C ATOM 296 C ASP A 22 15.767 12.515 9.988 1.00 0.00 C ATOM 297 O ASP A 22 16.221 12.599 8.847 1.00 0.00 O ATOM 298 CB ASP A 22 16.907 10.336 10.451 1.00 0.00 C ATOM 299 CG ASP A 22 17.999 10.664 11.450 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.038 11.817 11.929 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.814 9.768 11.753 1.00 0.00 O ATOM 0 H ASP A 22 14.681 9.544 9.748 1.00 0.00 H new ATOM 0 HA ASP A 22 15.512 11.330 11.749 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.664 9.276 10.518 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.276 10.515 9.441 1.00 0.00 H new ATOM 306 N SER A 23 15.361 13.571 10.685 1.00 0.00 N ATOM 307 CA SER A 23 15.425 14.920 10.136 1.00 0.00 C ATOM 308 C SER A 23 16.864 15.425 10.102 1.00 0.00 C ATOM 309 O SER A 23 17.166 16.434 9.464 1.00 0.00 O ATOM 310 CB SER A 23 14.558 15.872 10.963 1.00 0.00 C ATOM 311 OG SER A 23 13.211 15.844 10.525 1.00 0.00 O ATOM 0 H SER A 23 14.984 13.518 11.631 1.00 0.00 H new ATOM 0 HA SER A 23 15.045 14.888 9.115 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.608 15.593 12.015 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.949 16.887 10.884 1.00 0.00 H new ATOM 0 HG SER A 23 12.677 16.459 11.070 1.00 0.00 H new ATOM 317 N LYS A 24 17.750 14.716 10.795 1.00 0.00 N ATOM 318 CA LYS A 24 19.158 15.089 10.845 1.00 0.00 C ATOM 319 C LYS A 24 19.915 14.521 9.648 1.00 0.00 C ATOM 320 O LYS A 24 20.735 15.206 9.038 1.00 0.00 O ATOM 321 CB LYS A 24 19.793 14.593 12.146 1.00 0.00 C ATOM 322 CG LYS A 24 19.105 15.114 13.396 1.00 0.00 C ATOM 323 CD LYS A 24 19.916 14.813 14.645 1.00 0.00 C ATOM 324 CE LYS A 24 20.087 16.052 15.510 1.00 0.00 C ATOM 325 NZ LYS A 24 20.896 17.099 14.826 1.00 0.00 N ATOM 0 H LYS A 24 17.517 13.879 11.330 1.00 0.00 H new ATOM 0 HA LYS A 24 19.221 16.177 10.809 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.773 13.503 12.158 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.841 14.893 12.166 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.956 16.190 13.309 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.117 14.661 13.484 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.422 14.031 15.221 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.895 14.429 14.360 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.107 16.457 15.762 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.569 15.776 16.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.317 17.732 15.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.652 16.647 14.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.285 17.650 14.190 1.00 0.00 H new ATOM 339 N ARG A 25 19.632 13.265 9.318 1.00 0.00 N ATOM 340 CA ARG A 25 20.286 12.605 8.194 1.00 0.00 C ATOM 341 C ARG A 25 19.372 12.580 6.972 1.00 0.00 C ATOM 342 O ARG A 25 19.725 12.026 5.931 1.00 0.00 O ATOM 343 CB ARG A 25 20.685 11.178 8.575 1.00 0.00 C ATOM 344 CG ARG A 25 21.731 11.112 9.676 1.00 0.00 C ATOM 345 CD ARG A 25 22.143 9.677 9.967 1.00 0.00 C ATOM 346 NE ARG A 25 23.181 9.603 10.992 1.00 0.00 N ATOM 347 CZ ARG A 25 22.949 9.787 12.287 1.00 0.00 C ATOM 348 NH1 ARG A 25 21.722 10.054 12.713 1.00 0.00 N ATOM 349 NH2 ARG A 25 23.946 9.703 13.159 1.00 0.00 N ATOM 0 H ARG A 25 18.955 12.684 9.813 1.00 0.00 H new ATOM 0 HA ARG A 25 21.183 13.171 7.944 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.796 10.635 8.897 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.068 10.668 7.691 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.607 11.691 9.383 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.336 11.569 10.583 1.00 0.00 H new ATOM 0 HD2 ARG A 25 21.272 9.108 10.292 1.00 0.00 H new ATOM 0 HD3 ARG A 25 22.505 9.211 9.051 1.00 0.00 H new ATOM 0 HE ARG A 25 24.136 9.399 10.697 1.00 0.00 H new ATOM 0 HH11 ARG A 25 20.953 10.119 12.046 1.00 0.00 H new ATOM 0 HH12 ARG A 25 21.547 10.195 13.708 1.00 0.00 H new ATOM 0 HH21 ARG A 25 24.891 9.497 12.835 1.00 0.00 H new ATOM 0 HH22 ARG A 25 23.767 9.844 14.153 1.00 0.00 H new ATOM 363 N LYS A 26 18.196 13.183 7.107 1.00 0.00 N ATOM 364 CA LYS A 26 17.231 13.232 6.014 1.00 0.00 C ATOM 365 C LYS A 26 16.968 11.836 5.458 1.00 0.00 C ATOM 366 O LYS A 26 16.907 11.642 4.244 1.00 0.00 O ATOM 367 CB LYS A 26 17.738 14.149 4.899 1.00 0.00 C ATOM 368 CG LYS A 26 18.005 15.572 5.357 1.00 0.00 C ATOM 369 CD LYS A 26 18.680 16.391 4.269 1.00 0.00 C ATOM 370 CE LYS A 26 20.187 16.183 4.270 1.00 0.00 C ATOM 371 NZ LYS A 26 20.922 17.450 4.001 1.00 0.00 N ATOM 0 H LYS A 26 17.888 13.645 7.963 1.00 0.00 H new ATOM 0 HA LYS A 26 16.295 13.630 6.406 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.656 13.731 4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.004 14.167 4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.065 16.046 5.641 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.635 15.557 6.246 1.00 0.00 H new ATOM 0 HD2 LYS A 26 18.274 16.112 3.297 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.457 17.448 4.416 1.00 0.00 H new ATOM 0 HE2 LYS A 26 20.497 15.781 5.234 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.452 15.442 3.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 21.946 17.266 4.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 20.645 17.821 3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.689 18.149 4.735 1.00 0.00 H new ATOM 385 N VAL A 27 16.812 10.866 6.355 1.00 0.00 N ATOM 386 CA VAL A 27 16.552 9.489 5.953 1.00 0.00 C ATOM 387 C VAL A 27 15.728 8.756 7.006 1.00 0.00 C ATOM 388 O VAL A 27 15.608 9.211 8.144 1.00 0.00 O ATOM 389 CB VAL A 27 17.864 8.717 5.715 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.509 9.151 4.408 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.819 8.917 6.883 1.00 0.00 C ATOM 0 H VAL A 27 16.861 11.009 7.364 1.00 0.00 H new ATOM 0 HA VAL A 27 15.990 9.532 5.020 1.00 0.00 H new ATOM 0 HB VAL A 27 17.632 7.654 5.643 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.434 8.595 4.257 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.827 8.952 3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.729 10.218 4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.740 8.365 6.698 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.047 9.978 6.989 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.355 8.552 7.799 1.00 0.00 H new ATOM 401 N CYS A 28 15.161 7.618 6.619 1.00 0.00 N ATOM 402 CA CYS A 28 14.348 6.820 7.528 1.00 0.00 C ATOM 403 C CYS A 28 15.222 5.904 8.379 1.00 0.00 C ATOM 404 O CYS A 28 16.216 5.358 7.902 1.00 0.00 O ATOM 405 CB CYS A 28 13.333 5.988 6.741 1.00 0.00 C ATOM 406 SG CYS A 28 12.268 6.967 5.633 1.00 0.00 S ATOM 0 H CYS A 28 15.250 7.228 5.681 1.00 0.00 H new ATOM 0 HA CYS A 28 13.814 7.501 8.190 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.869 5.245 6.150 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.704 5.442 7.444 1.00 0.00 H new ATOM 411 N VAL A 29 14.844 5.742 9.643 1.00 0.00 N ATOM 412 CA VAL A 29 15.592 4.891 10.561 1.00 0.00 C ATOM 413 C VAL A 29 14.654 4.069 11.437 1.00 0.00 C ATOM 414 O VAL A 29 13.443 4.294 11.452 1.00 0.00 O ATOM 415 CB VAL A 29 16.522 5.723 11.465 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.603 6.402 10.638 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.721 6.746 12.255 1.00 0.00 C ATOM 0 H VAL A 29 14.025 6.189 10.055 1.00 0.00 H new ATOM 0 HA VAL A 29 16.195 4.220 9.950 1.00 0.00 H new ATOM 0 HB VAL A 29 17.008 5.052 12.173 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.250 6.985 11.293 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.195 5.646 10.122 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.139 7.062 9.905 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.394 7.325 12.888 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.206 7.415 11.566 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.989 6.232 12.878 1.00 0.00 H new