USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 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 34 CYS SG : rot 155:sc= 0.0571! USER MOD Set 1.2: A 36 THR OG1 : rot 180:sc= 0.0232 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0.307 K(o=0.31,f=-2.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.847 K(o=0.85,f=0.0062) USER MOD Single : A 15 SER OG : rot 43:sc= 0.489 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc=-0.00852 (180deg=-0.112) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.256! USER MOD Single : A 24 THR OG1 : rot -50:sc= 0.00204 USER MOD Single : A 25 CYS SG : rot 3:sc= 0.376 USER MOD Single : A 27 GLN : amide:sc= 0.683 K(o=0.68,f=-0.2) USER MOD Single : A 32 SER OG : rot -70:sc= 1.23 USER MOD Single : A 33 SER OG : rot 52:sc= 1.28 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 47 CYS SG : rot 180:sc= -0.13 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 -0.103 2.716 10.391 1.00 3.27 N ATOM 88 CA SER A 6 -1.460 2.998 9.892 1.00 3.23 C ATOM 89 C SER A 6 -1.432 3.608 8.487 1.00 2.72 C ATOM 90 O SER A 6 -0.633 4.507 8.224 1.00 2.65 O ATOM 91 CB SER A 6 -2.185 3.961 10.834 1.00 3.74 C ATOM 92 OG SER A 6 -2.745 3.260 11.926 1.00 4.67 O ATOM 0 HA SER A 6 -1.990 2.046 9.849 1.00 3.23 H new ATOM 0 HB2 SER A 6 -1.488 4.716 11.198 1.00 3.74 H new ATOM 0 HB3 SER A 6 -2.970 4.487 10.291 1.00 3.74 H new ATOM 0 HG SER A 6 -3.203 3.891 12.519 1.00 4.67 H new ATOM 98 N HIS A 7 -2.339 3.185 7.597 1.00 2.53 N ATOM 99 CA HIS A 7 -2.260 3.481 6.156 1.00 2.06 C ATOM 100 C HIS A 7 -2.146 4.972 5.801 1.00 2.07 C ATOM 101 O HIS A 7 -1.227 5.357 5.082 1.00 1.63 O ATOM 102 CB HIS A 7 -3.407 2.779 5.403 1.00 2.45 C ATOM 103 CG HIS A 7 -4.839 3.154 5.740 1.00 3.34 C ATOM 104 ND1 HIS A 7 -5.288 3.960 6.795 1.00 3.73 N ATOM 105 CD2 HIS A 7 -5.924 2.699 5.051 1.00 4.27 C ATOM 106 CE1 HIS A 7 -6.633 3.969 6.701 1.00 4.59 C ATOM 107 NE2 HIS A 7 -7.040 3.219 5.665 1.00 4.96 N ATOM 0 H HIS A 7 -3.152 2.626 7.855 1.00 2.53 H new ATOM 0 HA HIS A 7 -1.310 3.069 5.816 1.00 2.06 H new ATOM 0 HB2 HIS A 7 -3.261 2.958 4.338 1.00 2.45 H new ATOM 0 HB3 HIS A 7 -3.300 1.706 5.564 1.00 2.45 H new ATOM 0 HD2 HIS A 7 -5.910 2.052 4.186 1.00 4.27 H new ATOM 0 HE1 HIS A 7 -7.292 4.506 7.367 1.00 4.59 H new ATOM 0 HE2 HIS A 7 -8.007 3.062 5.382 1.00 4.96 H new ATOM 115 N LYS A 8 -3.018 5.835 6.329 1.00 2.90 N ATOM 116 CA LYS A 8 -2.984 7.286 6.047 1.00 3.17 C ATOM 117 C LYS A 8 -1.788 8.033 6.662 1.00 3.08 C ATOM 118 O LYS A 8 -1.326 9.000 6.061 1.00 2.99 O ATOM 119 CB LYS A 8 -4.335 7.968 6.343 1.00 4.14 C ATOM 120 CG LYS A 8 -4.663 8.268 7.817 1.00 3.75 C ATOM 121 CD LYS A 8 -5.093 7.039 8.624 1.00 4.32 C ATOM 122 CE LYS A 8 -5.508 7.459 10.040 1.00 4.97 C ATOM 123 NZ LYS A 8 -6.332 6.422 10.699 1.00 6.74 N ATOM 0 H LYS A 8 -3.767 5.556 6.962 1.00 2.90 H new ATOM 0 HA LYS A 8 -2.817 7.360 4.972 1.00 3.17 H new ATOM 0 HB2 LYS A 8 -4.367 8.908 5.792 1.00 4.14 H new ATOM 0 HB3 LYS A 8 -5.128 7.336 5.942 1.00 4.14 H new ATOM 0 HG2 LYS A 8 -3.787 8.712 8.290 1.00 3.75 H new ATOM 0 HG3 LYS A 8 -5.458 9.012 7.857 1.00 3.75 H new ATOM 0 HD2 LYS A 8 -5.924 6.539 8.126 1.00 4.32 H new ATOM 0 HD3 LYS A 8 -4.274 6.322 8.674 1.00 4.32 H new ATOM 0 HE2 LYS A 8 -4.617 7.651 10.638 1.00 4.97 H new ATOM 0 HE3 LYS A 8 -6.068 8.393 9.993 1.00 4.97 H new ATOM 0 HZ1 LYS A 8 -6.593 6.741 11.654 1.00 6.74 H new ATOM 0 HZ2 LYS A 8 -7.194 6.257 10.141 1.00 6.74 H new ATOM 0 HZ3 LYS A 8 -5.789 5.538 10.766 1.00 6.74 H new ATOM 137 N ASP A 9 -1.229 7.563 7.783 1.00 3.28 N ATOM 138 CA ASP A 9 0.018 8.104 8.359 1.00 3.49 C ATOM 139 C ASP A 9 1.254 7.630 7.573 1.00 2.93 C ATOM 140 O ASP A 9 2.198 8.394 7.374 1.00 3.12 O ATOM 141 CB ASP A 9 0.123 7.719 9.843 1.00 4.17 C ATOM 142 CG ASP A 9 1.435 8.207 10.471 1.00 3.78 C ATOM 143 OD1 ASP A 9 2.454 7.479 10.381 1.00 3.65 O ATOM 144 OD2 ASP A 9 1.458 9.302 11.089 1.00 4.40 O ATOM 0 H ASP A 9 -1.627 6.794 8.322 1.00 3.28 H new ATOM 0 HA ASP A 9 -0.013 9.191 8.283 1.00 3.49 H new ATOM 0 HB2 ASP A 9 -0.720 8.143 10.388 1.00 4.17 H new ATOM 0 HB3 ASP A 9 0.054 6.636 9.942 1.00 4.17 H new ATOM 149 N ALA A 10 1.202 6.411 7.032 1.00 2.37 N ATOM 150 CA ALA A 10 2.082 5.919 5.973 1.00 1.96 C ATOM 151 C ALA A 10 1.791 6.557 4.593 1.00 1.55 C ATOM 152 O ALA A 10 2.352 6.141 3.582 1.00 1.55 O ATOM 153 CB ALA A 10 1.967 4.393 5.950 1.00 1.93 C ATOM 0 H ALA A 10 0.520 5.714 7.332 1.00 2.37 H new ATOM 0 HA ALA A 10 3.109 6.214 6.189 1.00 1.96 H new ATOM 0 HB1 ALA A 10 2.613 3.991 5.169 1.00 1.93 H new ATOM 0 HB2 ALA A 10 2.272 3.991 6.916 1.00 1.93 H new ATOM 0 HB3 ALA A 10 0.934 4.109 5.749 1.00 1.93 H new ATOM 159 N GLY A 11 0.919 7.566 4.529 1.00 1.58 N ATOM 160 CA GLY A 11 0.680 8.379 3.341 1.00 1.81 C ATOM 161 C GLY A 11 -0.159 7.734 2.240 1.00 1.45 C ATOM 162 O GLY A 11 -0.113 8.229 1.115 1.00 1.47 O ATOM 0 H GLY A 11 0.346 7.845 5.325 1.00 1.58 H new ATOM 0 HA2 GLY A 11 0.188 9.301 3.650 1.00 1.81 H new ATOM 0 HA3 GLY A 11 1.645 8.658 2.917 1.00 1.81 H new ATOM 166 N TYR A 12 -0.911 6.657 2.511 1.00 1.32 N ATOM 167 CA TYR A 12 -1.752 6.027 1.484 1.00 1.16 C ATOM 168 C TYR A 12 -2.798 6.996 0.904 1.00 1.17 C ATOM 169 O TYR A 12 -3.403 7.815 1.613 1.00 1.40 O ATOM 170 CB TYR A 12 -2.312 4.650 1.908 1.00 1.27 C ATOM 171 CG TYR A 12 -3.825 4.515 1.864 1.00 1.85 C ATOM 172 CD1 TYR A 12 -4.630 5.196 2.799 1.00 2.09 C ATOM 173 CD2 TYR A 12 -4.429 3.764 0.837 1.00 3.48 C ATOM 174 CE1 TYR A 12 -6.035 5.153 2.690 1.00 2.54 C ATOM 175 CE2 TYR A 12 -5.832 3.690 0.744 1.00 4.17 C ATOM 176 CZ TYR A 12 -6.637 4.398 1.662 1.00 3.29 C ATOM 177 OH TYR A 12 -7.990 4.359 1.534 1.00 4.06 O ATOM 0 H TYR A 12 -0.954 6.207 3.426 1.00 1.32 H new ATOM 0 HA TYR A 12 -1.094 5.792 0.648 1.00 1.16 H new ATOM 0 HB2 TYR A 12 -1.878 3.887 1.262 1.00 1.27 H new ATOM 0 HB3 TYR A 12 -1.975 4.438 2.923 1.00 1.27 H new ATOM 0 HD1 TYR A 12 -4.169 5.753 3.602 1.00 2.09 H new ATOM 0 HD2 TYR A 12 -3.814 3.243 0.118 1.00 3.48 H new ATOM 0 HE1 TYR A 12 -6.649 5.697 3.392 1.00 2.54 H new ATOM 0 HE2 TYR A 12 -6.292 3.092 -0.029 1.00 4.17 H new ATOM 0 HH TYR A 12 -8.230 3.792 0.772 1.00 4.06 H new ATOM 187 N GLN A 13 -2.931 6.938 -0.421 1.00 1.06 N ATOM 188 CA GLN A 13 -3.737 7.851 -1.232 1.00 1.20 C ATOM 189 C GLN A 13 -3.941 7.285 -2.640 1.00 1.61 C ATOM 190 O GLN A 13 -3.042 6.649 -3.186 1.00 2.45 O ATOM 191 CB GLN A 13 -3.068 9.238 -1.300 1.00 1.65 C ATOM 192 CG GLN A 13 -1.619 9.232 -1.820 1.00 1.61 C ATOM 193 CD GLN A 13 -0.923 10.554 -1.521 1.00 2.23 C ATOM 194 OE1 GLN A 13 -0.940 11.487 -2.312 1.00 2.25 O ATOM 195 NE2 GLN A 13 -0.303 10.696 -0.373 1.00 3.45 N ATOM 0 H GLN A 13 -2.462 6.226 -0.981 1.00 1.06 H new ATOM 0 HA GLN A 13 -4.715 7.959 -0.762 1.00 1.20 H new ATOM 0 HB2 GLN A 13 -3.667 9.883 -1.943 1.00 1.65 H new ATOM 0 HB3 GLN A 13 -3.080 9.681 -0.304 1.00 1.65 H new ATOM 0 HG2 GLN A 13 -1.067 8.414 -1.357 1.00 1.61 H new ATOM 0 HG3 GLN A 13 -1.616 9.051 -2.895 1.00 1.61 H new ATOM 0 HE21 GLN A 13 -0.282 9.925 0.294 1.00 3.45 H new ATOM 0 HE22 GLN A 13 0.158 11.578 -0.148 1.00 3.45 H new ATOM 204 N GLU A 14 -5.079 7.572 -3.270 1.00 1.59 N ATOM 205 CA GLU A 14 -5.470 6.999 -4.572 1.00 2.13 C ATOM 206 C GLU A 14 -4.716 7.595 -5.792 1.00 2.45 C ATOM 207 O GLU A 14 -5.240 7.612 -6.906 1.00 3.03 O ATOM 208 CB GLU A 14 -7.005 7.042 -4.735 1.00 2.40 C ATOM 209 CG GLU A 14 -7.773 6.201 -3.702 1.00 2.48 C ATOM 210 CD GLU A 14 -9.279 6.181 -4.002 1.00 3.16 C ATOM 211 OE1 GLU A 14 -9.782 5.225 -4.643 1.00 4.53 O ATOM 212 OE2 GLU A 14 -10.003 7.123 -3.598 1.00 2.87 O ATOM 0 H GLU A 14 -5.771 8.218 -2.890 1.00 1.59 H new ATOM 0 HA GLU A 14 -5.153 5.956 -4.561 1.00 2.13 H new ATOM 0 HB2 GLU A 14 -7.338 8.077 -4.663 1.00 2.40 H new ATOM 0 HB3 GLU A 14 -7.263 6.693 -5.735 1.00 2.40 H new ATOM 0 HG2 GLU A 14 -7.387 5.182 -3.702 1.00 2.48 H new ATOM 0 HG3 GLU A 14 -7.605 6.606 -2.704 1.00 2.48 H new ATOM 219 N SER A 15 -3.480 8.077 -5.615 1.00 2.34 N ATOM 220 CA SER A 15 -2.599 8.607 -6.674 1.00 2.83 C ATOM 221 C SER A 15 -1.211 7.927 -6.660 1.00 2.60 C ATOM 222 O SER A 15 -0.248 8.506 -6.137 1.00 2.79 O ATOM 223 CB SER A 15 -2.512 10.139 -6.575 1.00 3.23 C ATOM 224 OG SER A 15 -1.934 10.562 -5.353 1.00 4.50 O ATOM 0 H SER A 15 -3.044 8.112 -4.693 1.00 2.34 H new ATOM 0 HA SER A 15 -3.037 8.365 -7.642 1.00 2.83 H new ATOM 0 HB2 SER A 15 -1.921 10.523 -7.407 1.00 3.23 H new ATOM 0 HB3 SER A 15 -3.511 10.565 -6.670 1.00 3.23 H new ATOM 0 HG SER A 15 -1.161 9.997 -5.144 1.00 4.50 H new ATOM 230 N PRO A 16 -1.085 6.696 -7.201 1.00 2.23 N ATOM 231 CA PRO A 16 0.139 5.894 -7.130 1.00 2.03 C ATOM 232 C PRO A 16 1.378 6.521 -7.783 1.00 2.17 C ATOM 233 O PRO A 16 1.271 7.390 -8.653 1.00 2.40 O ATOM 234 CB PRO A 16 -0.204 4.554 -7.785 1.00 1.90 C ATOM 235 CG PRO A 16 -1.709 4.433 -7.581 1.00 1.87 C ATOM 236 CD PRO A 16 -2.159 5.879 -7.759 1.00 2.08 C ATOM 0 HA PRO A 16 0.431 5.801 -6.084 1.00 2.03 H new ATOM 0 HB2 PRO A 16 0.060 4.545 -8.843 1.00 1.90 H new ATOM 0 HB3 PRO A 16 0.332 3.729 -7.316 1.00 1.90 H new ATOM 0 HG2 PRO A 16 -2.169 3.768 -8.311 1.00 1.87 H new ATOM 0 HG3 PRO A 16 -1.959 4.045 -6.594 1.00 1.87 H new ATOM 0 HD2 PRO A 16 -2.322 6.112 -8.811 1.00 2.08 H new ATOM 0 HD3 PRO A 16 -3.101 6.063 -7.242 1.00 2.08 H new ATOM 244 N ASN A 17 2.564 6.054 -7.378 1.00 2.16 N ATOM 245 CA ASN A 17 3.857 6.558 -7.852 1.00 2.55 C ATOM 246 C ASN A 17 4.212 5.926 -9.209 1.00 2.68 C ATOM 247 O ASN A 17 4.916 4.913 -9.287 1.00 3.51 O ATOM 248 CB ASN A 17 4.896 6.312 -6.743 1.00 2.80 C ATOM 249 CG ASN A 17 6.241 6.971 -6.978 1.00 3.42 C ATOM 250 OD1 ASN A 17 6.492 7.660 -7.957 1.00 3.74 O ATOM 251 ND2 ASN A 17 7.157 6.833 -6.051 1.00 4.16 N ATOM 0 H ASN A 17 2.653 5.299 -6.697 1.00 2.16 H new ATOM 0 HA ASN A 17 3.829 7.631 -8.042 1.00 2.55 H new ATOM 0 HB2 ASN A 17 4.490 6.672 -5.798 1.00 2.80 H new ATOM 0 HB3 ASN A 17 5.047 5.238 -6.637 1.00 2.80 H new ATOM 0 HD21 ASN A 17 8.060 7.296 -6.153 1.00 4.16 H new ATOM 0 HD22 ASN A 17 6.967 6.263 -5.227 1.00 4.16 H new ATOM 258 N GLY A 18 3.665 6.485 -10.290 1.00 2.23 N ATOM 259 CA GLY A 18 3.660 5.850 -11.609 1.00 2.26 C ATOM 260 C GLY A 18 2.889 4.531 -11.580 1.00 1.96 C ATOM 261 O GLY A 18 1.808 4.448 -10.993 1.00 2.88 O ATOM 0 H GLY A 18 3.210 7.398 -10.275 1.00 2.23 H new ATOM 0 HA2 GLY A 18 3.209 6.523 -12.338 1.00 2.26 H new ATOM 0 HA3 GLY A 18 4.685 5.669 -11.933 1.00 2.26 H new ATOM 265 N ALA A 19 3.457 3.481 -12.171 1.00 1.84 N ATOM 266 CA ALA A 19 2.876 2.136 -12.179 1.00 2.34 C ATOM 267 C ALA A 19 3.054 1.341 -10.857 1.00 1.97 C ATOM 268 O ALA A 19 2.570 0.209 -10.764 1.00 2.44 O ATOM 269 CB ALA A 19 3.439 1.405 -13.404 1.00 3.44 C ATOM 0 H ALA A 19 4.347 3.540 -12.666 1.00 1.84 H new ATOM 0 HA ALA A 19 1.792 2.223 -12.251 1.00 2.34 H new ATOM 0 HB1 ALA A 19 3.029 0.396 -13.446 1.00 3.44 H new ATOM 0 HB2 ALA A 19 3.164 1.946 -14.309 1.00 3.44 H new ATOM 0 HB3 ALA A 19 4.525 1.352 -13.329 1.00 3.44 H new ATOM 275 N LYS A 20 3.721 1.904 -9.832 1.00 1.48 N ATOM 276 CA LYS A 20 3.972 1.251 -8.531 1.00 1.24 C ATOM 277 C LYS A 20 2.839 1.533 -7.542 1.00 0.97 C ATOM 278 O LYS A 20 2.627 2.680 -7.152 1.00 1.33 O ATOM 279 CB LYS A 20 5.319 1.704 -7.936 1.00 1.63 C ATOM 280 CG LYS A 20 6.513 1.349 -8.832 1.00 2.29 C ATOM 281 CD LYS A 20 7.826 1.917 -8.277 1.00 2.61 C ATOM 282 CE LYS A 20 9.034 1.584 -9.164 1.00 3.29 C ATOM 283 NZ LYS A 20 8.888 2.096 -10.546 1.00 4.39 N ATOM 0 H LYS A 20 4.109 2.846 -9.885 1.00 1.48 H new ATOM 0 HA LYS A 20 4.014 0.176 -8.708 1.00 1.24 H new ATOM 0 HB2 LYS A 20 5.297 2.782 -7.778 1.00 1.63 H new ATOM 0 HB3 LYS A 20 5.454 1.241 -6.958 1.00 1.63 H new ATOM 0 HG2 LYS A 20 6.593 0.265 -8.920 1.00 2.29 H new ATOM 0 HG3 LYS A 20 6.343 1.738 -9.836 1.00 2.29 H new ATOM 0 HD2 LYS A 20 7.738 2.999 -8.181 1.00 2.61 H new ATOM 0 HD3 LYS A 20 7.995 1.521 -7.276 1.00 2.61 H new ATOM 0 HE2 LYS A 20 9.934 2.006 -8.718 1.00 3.29 H new ATOM 0 HE3 LYS A 20 9.170 0.503 -9.194 1.00 3.29 H new ATOM 0 HZ1 LYS A 20 9.787 1.980 -11.056 1.00 4.39 H new ATOM 0 HZ2 LYS A 20 8.140 1.564 -11.036 1.00 4.39 H new ATOM 0 HZ3 LYS A 20 8.634 3.104 -10.518 1.00 4.39 H new ATOM 297 N ARG A 21 2.152 0.479 -7.089 1.00 0.71 N ATOM 298 CA ARG A 21 1.093 0.496 -6.058 1.00 0.67 C ATOM 299 C ARG A 21 1.070 -0.837 -5.302 1.00 0.55 C ATOM 300 O ARG A 21 1.816 -1.750 -5.656 1.00 0.81 O ATOM 301 CB ARG A 21 -0.268 0.850 -6.710 1.00 1.13 C ATOM 302 CG ARG A 21 -1.024 -0.341 -7.308 1.00 1.36 C ATOM 303 CD ARG A 21 -2.050 0.091 -8.363 1.00 1.88 C ATOM 304 NE ARG A 21 -2.628 -1.095 -9.009 1.00 2.65 N ATOM 305 CZ ARG A 21 -3.285 -1.161 -10.149 1.00 3.35 C ATOM 306 NH1 ARG A 21 -3.601 -0.128 -10.870 1.00 3.87 N ATOM 307 NH2 ARG A 21 -3.613 -2.330 -10.597 1.00 4.37 N ATOM 0 H ARG A 21 2.324 -0.461 -7.446 1.00 0.71 H new ATOM 0 HA ARG A 21 1.302 1.269 -5.318 1.00 0.67 H new ATOM 0 HB2 ARG A 21 -0.901 1.325 -5.961 1.00 1.13 H new ATOM 0 HB3 ARG A 21 -0.098 1.586 -7.496 1.00 1.13 H new ATOM 0 HG2 ARG A 21 -0.311 -1.032 -7.759 1.00 1.36 H new ATOM 0 HG3 ARG A 21 -1.532 -0.883 -6.511 1.00 1.36 H new ATOM 0 HD2 ARG A 21 -2.838 0.683 -7.897 1.00 1.88 H new ATOM 0 HD3 ARG A 21 -1.573 0.727 -9.109 1.00 1.88 H new ATOM 0 HE ARG A 21 -2.505 -1.978 -8.513 1.00 2.65 H new ATOM 0 HH11 ARG A 21 -3.339 0.808 -10.562 1.00 3.87 H new ATOM 0 HH12 ARG A 21 -4.112 -0.253 -11.744 1.00 3.87 H new ATOM 0 HH21 ARG A 21 -3.362 -3.167 -10.070 1.00 4.37 H new ATOM 0 HH22 ARG A 21 -4.122 -2.415 -11.477 1.00 4.37 H new ATOM 321 N CYS A 22 0.215 -0.981 -4.293 1.00 0.53 N ATOM 322 CA CYS A 22 -0.091 -2.272 -3.676 1.00 0.64 C ATOM 323 C CYS A 22 -0.392 -3.369 -4.724 1.00 0.91 C ATOM 324 O CYS A 22 -0.968 -3.094 -5.774 1.00 1.25 O ATOM 325 CB CYS A 22 -1.268 -2.041 -2.739 1.00 0.70 C ATOM 326 SG CYS A 22 -1.061 -0.599 -1.683 1.00 0.73 S ATOM 0 H CYS A 22 -0.290 -0.199 -3.876 1.00 0.53 H new ATOM 0 HA CYS A 22 0.774 -2.642 -3.125 1.00 0.64 H new ATOM 0 HB2 CYS A 22 -2.177 -1.923 -3.330 1.00 0.70 H new ATOM 0 HB3 CYS A 22 -1.406 -2.924 -2.115 1.00 0.70 H new ATOM 0 HG CYS A 22 -2.104 -0.469 -0.917 1.00 0.73 H new ATOM 331 N GLY A 23 0.060 -4.599 -4.486 1.00 1.42 N ATOM 332 CA GLY A 23 0.074 -5.673 -5.493 1.00 1.75 C ATOM 333 C GLY A 23 1.231 -5.597 -6.500 1.00 1.90 C ATOM 334 O GLY A 23 1.483 -6.570 -7.211 1.00 2.61 O ATOM 0 H GLY A 23 0.432 -4.887 -3.581 1.00 1.42 H new ATOM 0 HA2 GLY A 23 0.121 -6.633 -4.979 1.00 1.75 H new ATOM 0 HA3 GLY A 23 -0.868 -5.650 -6.041 1.00 1.75 H new ATOM 338 N THR A 24 1.986 -4.494 -6.544 1.00 1.45 N ATOM 339 CA THR A 24 3.199 -4.328 -7.368 1.00 1.73 C ATOM 340 C THR A 24 4.172 -3.316 -6.720 1.00 1.70 C ATOM 341 O THR A 24 4.636 -2.354 -7.339 1.00 2.43 O ATOM 342 CB THR A 24 2.782 -4.037 -8.830 1.00 2.09 C ATOM 343 OG1 THR A 24 3.872 -4.118 -9.722 1.00 2.68 O ATOM 344 CG2 THR A 24 2.048 -2.716 -9.055 1.00 2.59 C ATOM 0 H THR A 24 1.767 -3.664 -5.992 1.00 1.45 H new ATOM 0 HA THR A 24 3.782 -5.248 -7.410 1.00 1.73 H new ATOM 0 HB THR A 24 2.064 -4.829 -9.041 1.00 2.09 H new ATOM 0 HG1 THR A 24 4.615 -3.577 -9.381 1.00 2.68 H new ATOM 0 HG21 THR A 24 1.802 -2.612 -10.112 1.00 2.59 H new ATOM 0 HG22 THR A 24 1.131 -2.705 -8.466 1.00 2.59 H new ATOM 0 HG23 THR A 24 2.687 -1.888 -8.748 1.00 2.59 H new ATOM 352 N CYS A 25 4.435 -3.508 -5.419 1.00 1.40 N ATOM 353 CA CYS A 25 5.017 -2.531 -4.483 1.00 1.34 C ATOM 354 C CYS A 25 6.494 -2.776 -4.119 1.00 1.49 C ATOM 355 O CYS A 25 7.208 -1.814 -3.835 1.00 2.81 O ATOM 356 CB CYS A 25 4.118 -2.525 -3.228 1.00 1.34 C ATOM 357 SG CYS A 25 4.919 -1.901 -1.733 1.00 1.08 S ATOM 0 H CYS A 25 4.236 -4.399 -4.965 1.00 1.40 H new ATOM 0 HA CYS A 25 5.039 -1.558 -4.975 1.00 1.34 H new ATOM 0 HB2 CYS A 25 3.236 -1.918 -3.432 1.00 1.34 H new ATOM 0 HB3 CYS A 25 3.770 -3.541 -3.041 1.00 1.34 H new ATOM 0 HG CYS A 25 6.123 -1.502 -2.020 1.00 1.08 H new ATOM 362 N ARG A 26 6.963 -4.033 -4.173 1.00 1.91 N ATOM 363 CA ARG A 26 8.161 -4.599 -3.495 1.00 1.84 C ATOM 364 C ARG A 26 7.955 -4.998 -2.025 1.00 1.56 C ATOM 365 O ARG A 26 8.870 -5.559 -1.418 1.00 2.04 O ATOM 366 CB ARG A 26 9.444 -3.761 -3.704 1.00 2.56 C ATOM 367 CG ARG A 26 9.880 -3.585 -5.163 1.00 3.82 C ATOM 368 CD ARG A 26 10.531 -4.868 -5.686 1.00 4.25 C ATOM 369 NE ARG A 26 11.207 -4.630 -6.969 1.00 5.51 N ATOM 370 CZ ARG A 26 12.235 -5.283 -7.474 1.00 6.11 C ATOM 371 NH1 ARG A 26 12.814 -6.294 -6.901 1.00 5.82 N ATOM 372 NH2 ARG A 26 12.723 -4.919 -8.616 1.00 7.49 N ATOM 0 H ARG A 26 6.485 -4.741 -4.731 1.00 1.91 H new ATOM 0 HA ARG A 26 8.317 -5.543 -4.016 1.00 1.84 H new ATOM 0 HB2 ARG A 26 9.289 -2.775 -3.267 1.00 2.56 H new ATOM 0 HB3 ARG A 26 10.259 -4.230 -3.152 1.00 2.56 H new ATOM 0 HG2 ARG A 26 9.017 -3.331 -5.779 1.00 3.82 H new ATOM 0 HG3 ARG A 26 10.583 -2.755 -5.241 1.00 3.82 H new ATOM 0 HD2 ARG A 26 11.250 -5.239 -4.955 1.00 4.25 H new ATOM 0 HD3 ARG A 26 9.773 -5.641 -5.808 1.00 4.25 H new ATOM 0 HE ARG A 26 10.836 -3.868 -7.537 1.00 5.51 H new ATOM 0 HH11 ARG A 26 12.476 -6.631 -6.000 1.00 5.82 H new ATOM 0 HH12 ARG A 26 13.606 -6.751 -7.352 1.00 5.82 H new ATOM 0 HH21 ARG A 26 12.312 -4.132 -9.119 1.00 7.49 H new ATOM 0 HH22 ARG A 26 13.518 -5.419 -9.013 1.00 7.49 H new ATOM 386 N GLN A 27 6.752 -4.818 -1.475 1.00 1.36 N ATOM 387 CA GLN A 27 6.241 -5.588 -0.328 1.00 1.59 C ATOM 388 C GLN A 27 4.931 -6.303 -0.715 1.00 1.74 C ATOM 389 O GLN A 27 4.984 -7.228 -1.532 1.00 3.29 O ATOM 390 CB GLN A 27 6.161 -4.722 0.948 1.00 2.07 C ATOM 391 CG GLN A 27 7.525 -4.332 1.546 1.00 3.00 C ATOM 392 CD GLN A 27 8.322 -5.487 2.153 1.00 3.08 C ATOM 393 OE1 GLN A 27 8.329 -5.723 3.357 1.00 3.22 O ATOM 394 NE2 GLN A 27 9.050 -6.227 1.347 1.00 3.96 N ATOM 0 H GLN A 27 6.090 -4.121 -1.817 1.00 1.36 H new ATOM 0 HA GLN A 27 6.947 -6.377 -0.069 1.00 1.59 H new ATOM 0 HB2 GLN A 27 5.606 -3.812 0.719 1.00 2.07 H new ATOM 0 HB3 GLN A 27 5.590 -5.263 1.703 1.00 2.07 H new ATOM 0 HG2 GLN A 27 8.127 -3.867 0.765 1.00 3.00 H new ATOM 0 HG3 GLN A 27 7.364 -3.578 2.316 1.00 3.00 H new ATOM 0 HE21 GLN A 27 9.051 -6.039 0.344 1.00 3.96 H new ATOM 0 HE22 GLN A 27 9.614 -6.989 1.724 1.00 3.96 H new ATOM 403 N PHE A 28 3.779 -5.859 -0.194 1.00 0.87 N ATOM 404 CA PHE A 28 2.439 -6.455 -0.354 1.00 0.83 C ATOM 405 C PHE A 28 2.260 -7.903 0.169 1.00 0.97 C ATOM 406 O PHE A 28 3.195 -8.703 0.208 1.00 1.46 O ATOM 407 CB PHE A 28 1.956 -6.276 -1.799 1.00 0.92 C ATOM 408 CG PHE A 28 0.477 -6.532 -1.983 1.00 0.71 C ATOM 409 CD1 PHE A 28 -0.463 -5.601 -1.503 1.00 1.71 C ATOM 410 CD2 PHE A 28 0.037 -7.692 -2.646 1.00 1.86 C ATOM 411 CE1 PHE A 28 -1.837 -5.825 -1.699 1.00 1.70 C ATOM 412 CE2 PHE A 28 -1.335 -7.904 -2.857 1.00 2.11 C ATOM 413 CZ PHE A 28 -2.270 -6.974 -2.378 1.00 1.21 C ATOM 0 H PHE A 28 3.753 -5.021 0.388 1.00 0.87 H new ATOM 0 HA PHE A 28 1.791 -5.894 0.319 1.00 0.83 H new ATOM 0 HB2 PHE A 28 2.183 -5.261 -2.125 1.00 0.92 H new ATOM 0 HB3 PHE A 28 2.516 -6.952 -2.446 1.00 0.92 H new ATOM 0 HD1 PHE A 28 -0.129 -4.715 -0.984 1.00 1.71 H new ATOM 0 HD2 PHE A 28 0.755 -8.420 -2.993 1.00 1.86 H new ATOM 0 HE1 PHE A 28 -2.559 -5.113 -1.327 1.00 1.70 H new ATOM 0 HE2 PHE A 28 -1.670 -8.783 -3.388 1.00 2.11 H new ATOM 0 HZ PHE A 28 -3.325 -7.143 -2.532 1.00 1.21 H new ATOM 423 N ARG A 29 1.037 -8.233 0.608 1.00 0.85 N ATOM 424 CA ARG A 29 0.654 -9.464 1.326 1.00 0.86 C ATOM 425 C ARG A 29 -0.700 -9.987 0.783 1.00 0.83 C ATOM 426 O ARG A 29 -1.750 -9.682 1.359 1.00 0.87 O ATOM 427 CB ARG A 29 0.621 -9.124 2.833 1.00 0.86 C ATOM 428 CG ARG A 29 0.291 -10.277 3.786 1.00 1.29 C ATOM 429 CD ARG A 29 1.424 -11.296 3.911 1.00 2.14 C ATOM 430 NE ARG A 29 0.953 -12.453 4.688 1.00 2.74 N ATOM 431 CZ ARG A 29 1.656 -13.356 5.340 1.00 3.54 C ATOM 432 NH1 ARG A 29 2.950 -13.387 5.374 1.00 4.35 N ATOM 433 NH2 ARG A 29 1.028 -14.260 6.021 1.00 4.11 N ATOM 0 H ARG A 29 0.240 -7.613 0.465 1.00 0.85 H new ATOM 0 HA ARG A 29 1.370 -10.271 1.170 1.00 0.86 H new ATOM 0 HB2 ARG A 29 1.593 -8.718 3.113 1.00 0.86 H new ATOM 0 HB3 ARG A 29 -0.112 -8.332 2.988 1.00 0.86 H new ATOM 0 HG2 ARG A 29 0.065 -9.872 4.772 1.00 1.29 H new ATOM 0 HG3 ARG A 29 -0.608 -10.784 3.436 1.00 1.29 H new ATOM 0 HD2 ARG A 29 1.751 -11.616 2.922 1.00 2.14 H new ATOM 0 HD3 ARG A 29 2.285 -10.841 4.400 1.00 2.14 H new ATOM 0 HE ARG A 29 -0.059 -12.573 4.727 1.00 2.74 H new ATOM 0 HH11 ARG A 29 3.490 -12.681 4.874 1.00 4.35 H new ATOM 0 HH12 ARG A 29 3.429 -14.117 5.901 1.00 4.35 H new ATOM 0 HH21 ARG A 29 0.008 -14.264 6.045 1.00 4.11 H new ATOM 0 HH22 ARG A 29 1.553 -14.969 6.533 1.00 4.11 H new ATOM 447 N PRO A 30 -0.709 -10.727 -0.342 1.00 0.96 N ATOM 448 CA PRO A 30 -1.934 -11.104 -1.055 1.00 1.10 C ATOM 449 C PRO A 30 -2.849 -12.054 -0.250 1.00 1.21 C ATOM 450 O PRO A 30 -2.339 -12.863 0.535 1.00 1.42 O ATOM 451 CB PRO A 30 -1.462 -11.743 -2.370 1.00 1.49 C ATOM 452 CG PRO A 30 -0.057 -12.246 -2.051 1.00 1.33 C ATOM 453 CD PRO A 30 0.462 -11.204 -1.064 1.00 1.14 C ATOM 0 HA PRO A 30 -2.558 -10.227 -1.226 1.00 1.10 H new ATOM 0 HB2 PRO A 30 -2.118 -12.558 -2.676 1.00 1.49 H new ATOM 0 HB3 PRO A 30 -1.452 -11.019 -3.185 1.00 1.49 H new ATOM 0 HG2 PRO A 30 -0.075 -13.244 -1.613 1.00 1.33 H new ATOM 0 HG3 PRO A 30 0.565 -12.301 -2.944 1.00 1.33 H new ATOM 0 HD2 PRO A 30 1.192 -11.640 -0.382 1.00 1.14 H new ATOM 0 HD3 PRO A 30 0.961 -10.386 -1.584 1.00 1.14 H new ATOM 461 N PRO A 31 -4.185 -12.029 -0.469 1.00 1.25 N ATOM 462 CA PRO A 31 -4.864 -11.356 -1.585 1.00 1.34 C ATOM 463 C PRO A 31 -5.055 -9.837 -1.456 1.00 1.18 C ATOM 464 O PRO A 31 -4.964 -9.155 -2.475 1.00 1.31 O ATOM 465 CB PRO A 31 -6.232 -12.044 -1.722 1.00 1.60 C ATOM 466 CG PRO A 31 -6.044 -13.385 -1.024 1.00 1.89 C ATOM 467 CD PRO A 31 -5.096 -13.008 0.107 1.00 1.45 C ATOM 0 HA PRO A 31 -4.223 -11.453 -2.461 1.00 1.34 H new ATOM 0 HB2 PRO A 31 -7.022 -11.458 -1.253 1.00 1.60 H new ATOM 0 HB3 PRO A 31 -6.510 -12.174 -2.768 1.00 1.60 H new ATOM 0 HG2 PRO A 31 -6.985 -13.790 -0.652 1.00 1.89 H new ATOM 0 HG3 PRO A 31 -5.614 -14.136 -1.687 1.00 1.89 H new ATOM 0 HD2 PRO A 31 -5.640 -12.589 0.954 1.00 1.45 H new ATOM 0 HD3 PRO A 31 -4.556 -13.880 0.475 1.00 1.45 H new ATOM 475 N SER A 32 -5.309 -9.307 -0.252 1.00 1.01 N ATOM 476 CA SER A 32 -5.842 -7.939 -0.081 1.00 1.03 C ATOM 477 C SER A 32 -5.232 -7.154 1.100 1.00 0.88 C ATOM 478 O SER A 32 -5.888 -6.300 1.699 1.00 0.97 O ATOM 479 CB SER A 32 -7.381 -7.972 0.006 1.00 1.27 C ATOM 480 OG SER A 32 -7.979 -8.704 -1.059 1.00 2.17 O ATOM 0 H SER A 32 -5.155 -9.804 0.625 1.00 1.01 H new ATOM 0 HA SER A 32 -5.537 -7.387 -0.970 1.00 1.03 H new ATOM 0 HB2 SER A 32 -7.677 -8.416 0.957 1.00 1.27 H new ATOM 0 HB3 SER A 32 -7.763 -6.951 -0.002 1.00 1.27 H new ATOM 0 HG SER A 32 -7.879 -8.204 -1.896 1.00 2.17 H new ATOM 486 N SER A 33 -3.971 -7.436 1.449 1.00 0.75 N ATOM 487 CA SER A 33 -3.245 -6.826 2.582 1.00 0.73 C ATOM 488 C SER A 33 -1.822 -6.389 2.227 1.00 0.71 C ATOM 489 O SER A 33 -1.278 -6.752 1.187 1.00 0.76 O ATOM 490 CB SER A 33 -3.229 -7.748 3.815 1.00 0.71 C ATOM 491 OG SER A 33 -3.289 -9.136 3.504 1.00 1.76 O ATOM 0 H SER A 33 -3.406 -8.115 0.939 1.00 0.75 H new ATOM 0 HA SER A 33 -3.803 -5.923 2.828 1.00 0.73 H new ATOM 0 HB2 SER A 33 -2.323 -7.554 4.389 1.00 0.71 H new ATOM 0 HB3 SER A 33 -4.073 -7.494 4.456 1.00 0.71 H new ATOM 0 HG SER A 33 -2.590 -9.356 2.853 1.00 1.76 H new ATOM 497 N CYS A 34 -1.194 -5.617 3.112 1.00 0.83 N ATOM 498 CA CYS A 34 0.202 -5.191 3.035 1.00 0.94 C ATOM 499 C CYS A 34 1.113 -5.977 3.998 1.00 1.44 C ATOM 500 O CYS A 34 0.628 -6.623 4.929 1.00 1.61 O ATOM 501 CB CYS A 34 0.215 -3.697 3.327 1.00 0.91 C ATOM 502 SG CYS A 34 1.879 -3.096 3.095 1.00 1.22 S ATOM 0 H CYS A 34 -1.666 -5.255 3.940 1.00 0.83 H new ATOM 0 HA CYS A 34 0.607 -5.396 2.044 1.00 0.94 H new ATOM 0 HB2 CYS A 34 -0.474 -3.174 2.663 1.00 0.91 H new ATOM 0 HB3 CYS A 34 -0.119 -3.506 4.347 1.00 0.91 H new ATOM 0 HG CYS A 34 1.847 -1.828 2.811 1.00 1.22 H new ATOM 507 N ILE A 35 2.435 -5.894 3.810 1.00 1.91 N ATOM 508 CA ILE A 35 3.426 -6.305 4.831 1.00 2.41 C ATOM 509 C ILE A 35 3.771 -5.115 5.734 1.00 2.39 C ATOM 510 O ILE A 35 3.953 -5.289 6.937 1.00 2.78 O ATOM 511 CB ILE A 35 4.734 -6.874 4.219 1.00 2.72 C ATOM 512 CG1 ILE A 35 4.464 -7.975 3.175 1.00 3.31 C ATOM 513 CG2 ILE A 35 5.660 -7.416 5.328 1.00 3.33 C ATOM 514 CD1 ILE A 35 5.722 -8.507 2.472 1.00 4.10 C ATOM 0 H ILE A 35 2.855 -5.542 2.950 1.00 1.91 H new ATOM 0 HA ILE A 35 2.962 -7.105 5.407 1.00 2.41 H new ATOM 0 HB ILE A 35 5.227 -6.049 3.705 1.00 2.72 H new ATOM 0 HG12 ILE A 35 3.958 -8.807 3.665 1.00 3.31 H new ATOM 0 HG13 ILE A 35 3.780 -7.584 2.422 1.00 3.31 H new ATOM 0 HG21 ILE A 35 6.572 -7.811 4.880 1.00 3.33 H new ATOM 0 HG22 ILE A 35 5.914 -6.610 6.017 1.00 3.33 H new ATOM 0 HG23 ILE A 35 5.150 -8.211 5.872 1.00 3.33 H new ATOM 0 HD11 ILE A 35 5.440 -9.278 1.755 1.00 4.10 H new ATOM 0 HD12 ILE A 35 6.220 -7.690 1.950 1.00 4.10 H new ATOM 0 HD13 ILE A 35 6.400 -8.931 3.212 1.00 4.10 H new ATOM 526 N THR A 36 3.884 -3.916 5.162 1.00 2.15 N ATOM 527 CA THR A 36 4.534 -2.739 5.758 1.00 2.57 C ATOM 528 C THR A 36 3.568 -1.749 6.403 1.00 2.62 C ATOM 529 O THR A 36 3.984 -1.023 7.311 1.00 3.12 O ATOM 530 CB THR A 36 5.435 -2.037 4.720 1.00 2.78 C ATOM 531 OG1 THR A 36 5.172 -2.452 3.393 1.00 2.63 O ATOM 532 CG2 THR A 36 6.893 -2.406 4.986 1.00 4.38 C ATOM 0 H THR A 36 3.511 -3.726 4.232 1.00 2.15 H new ATOM 0 HA THR A 36 5.147 -3.118 6.576 1.00 2.57 H new ATOM 0 HB THR A 36 5.236 -0.970 4.818 1.00 2.78 H new ATOM 0 HG1 THR A 36 5.768 -1.976 2.777 1.00 2.63 H new ATOM 0 HG21 THR A 36 7.533 -1.912 4.255 1.00 4.38 H new ATOM 0 HG22 THR A 36 7.173 -2.084 5.989 1.00 4.38 H new ATOM 0 HG23 THR A 36 7.016 -3.486 4.904 1.00 4.38 H new ATOM 540 N VAL A 37 2.286 -1.774 6.017 1.00 2.25 N ATOM 541 CA VAL A 37 1.184 -1.156 6.774 1.00 2.46 C ATOM 542 C VAL A 37 0.277 -2.212 7.419 1.00 2.46 C ATOM 543 O VAL A 37 0.137 -3.342 6.938 1.00 2.19 O ATOM 544 CB VAL A 37 0.383 -0.113 5.961 1.00 2.35 C ATOM 545 CG1 VAL A 37 1.299 0.992 5.425 1.00 3.82 C ATOM 546 CG2 VAL A 37 -0.413 -0.690 4.790 1.00 2.22 C ATOM 0 H VAL A 37 1.978 -2.230 5.158 1.00 2.25 H new ATOM 0 HA VAL A 37 1.654 -0.592 7.580 1.00 2.46 H new ATOM 0 HB VAL A 37 -0.337 0.287 6.675 1.00 2.35 H new ATOM 0 HG11 VAL A 37 0.708 1.711 4.857 1.00 3.82 H new ATOM 0 HG12 VAL A 37 1.784 1.499 6.259 1.00 3.82 H new ATOM 0 HG13 VAL A 37 2.057 0.553 4.777 1.00 3.82 H new ATOM 0 HG21 VAL A 37 -0.942 0.114 4.279 1.00 2.22 H new ATOM 0 HG22 VAL A 37 0.268 -1.177 4.092 1.00 2.22 H new ATOM 0 HG23 VAL A 37 -1.133 -1.418 5.163 1.00 2.22 H new ATOM 556 N GLU A 38 -0.340 -1.848 8.537 1.00 2.84 N ATOM 557 CA GLU A 38 -1.372 -2.641 9.209 1.00 2.85 C ATOM 558 C GLU A 38 -2.701 -2.546 8.435 1.00 2.53 C ATOM 559 O GLU A 38 -2.985 -1.531 7.797 1.00 2.80 O ATOM 560 CB GLU A 38 -1.518 -2.129 10.650 1.00 3.60 C ATOM 561 CG GLU A 38 -2.317 -3.095 11.539 1.00 3.79 C ATOM 562 CD GLU A 38 -2.513 -2.597 12.975 1.00 4.17 C ATOM 563 OE1 GLU A 38 -1.859 -3.128 13.907 1.00 5.46 O ATOM 564 OE2 GLU A 38 -3.397 -1.732 13.193 1.00 3.70 O ATOM 0 H GLU A 38 -0.134 -0.972 9.016 1.00 2.84 H new ATOM 0 HA GLU A 38 -1.088 -3.693 9.235 1.00 2.85 H new ATOM 0 HB2 GLU A 38 -0.528 -1.978 11.081 1.00 3.60 H new ATOM 0 HB3 GLU A 38 -2.012 -1.157 10.639 1.00 3.60 H new ATOM 0 HG2 GLU A 38 -3.294 -3.265 11.087 1.00 3.79 H new ATOM 0 HG3 GLU A 38 -1.806 -4.057 11.565 1.00 3.79 H new ATOM 571 N SER A 39 -3.535 -3.585 8.484 1.00 2.11 N ATOM 572 CA SER A 39 -4.869 -3.576 7.864 1.00 2.15 C ATOM 573 C SER A 39 -5.854 -2.660 8.618 1.00 3.18 C ATOM 574 O SER A 39 -5.736 -2.530 9.845 1.00 3.51 O ATOM 575 CB SER A 39 -5.412 -5.004 7.804 1.00 1.99 C ATOM 576 OG SER A 39 -4.557 -5.792 6.998 1.00 2.01 O ATOM 0 H SER A 39 -3.308 -4.461 8.955 1.00 2.11 H new ATOM 0 HA SER A 39 -4.768 -3.175 6.855 1.00 2.15 H new ATOM 0 HB2 SER A 39 -5.475 -5.424 8.808 1.00 1.99 H new ATOM 0 HB3 SER A 39 -6.422 -5.005 7.394 1.00 1.99 H new ATOM 0 HG SER A 39 -4.899 -6.709 6.957 1.00 2.01 H new ATOM 582 N PRO A 40 -6.861 -2.063 7.945 1.00 3.86 N ATOM 583 CA PRO A 40 -7.242 -2.244 6.536 1.00 3.68 C ATOM 584 C PRO A 40 -6.393 -1.433 5.539 1.00 3.31 C ATOM 585 O PRO A 40 -5.773 -0.431 5.901 1.00 3.65 O ATOM 586 CB PRO A 40 -8.712 -1.818 6.478 1.00 4.79 C ATOM 587 CG PRO A 40 -8.796 -0.719 7.535 1.00 5.81 C ATOM 588 CD PRO A 40 -7.836 -1.212 8.616 1.00 5.06 C ATOM 0 HA PRO A 40 -7.075 -3.277 6.232 1.00 3.68 H new ATOM 0 HB2 PRO A 40 -8.986 -1.449 5.490 1.00 4.79 H new ATOM 0 HB3 PRO A 40 -9.381 -2.648 6.705 1.00 4.79 H new ATOM 0 HG2 PRO A 40 -8.493 0.249 7.136 1.00 5.81 H new ATOM 0 HG3 PRO A 40 -9.810 -0.603 7.917 1.00 5.81 H new ATOM 0 HD2 PRO A 40 -7.345 -0.374 9.110 1.00 5.06 H new ATOM 0 HD3 PRO A 40 -8.371 -1.767 9.386 1.00 5.06 H new ATOM 596 N ILE A 41 -6.390 -1.870 4.274 1.00 2.84 N ATOM 597 CA ILE A 41 -5.712 -1.217 3.139 1.00 2.40 C ATOM 598 C ILE A 41 -6.408 -1.565 1.806 1.00 2.29 C ATOM 599 O ILE A 41 -6.950 -2.661 1.652 1.00 2.48 O ATOM 600 CB ILE A 41 -4.206 -1.600 3.142 1.00 1.99 C ATOM 601 CG1 ILE A 41 -3.350 -0.876 2.080 1.00 1.95 C ATOM 602 CG2 ILE A 41 -3.984 -3.115 2.982 1.00 1.96 C ATOM 603 CD1 ILE A 41 -3.376 0.653 2.179 1.00 2.94 C ATOM 0 H ILE A 41 -6.878 -2.722 3.998 1.00 2.84 H new ATOM 0 HA ILE A 41 -5.781 -0.135 3.248 1.00 2.40 H new ATOM 0 HB ILE A 41 -3.871 -1.267 4.124 1.00 1.99 H new ATOM 0 HG12 ILE A 41 -2.318 -1.216 2.170 1.00 1.95 H new ATOM 0 HG13 ILE A 41 -3.698 -1.170 1.089 1.00 1.95 H new ATOM 0 HG21 ILE A 41 -2.915 -3.329 2.990 1.00 1.96 H new ATOM 0 HG22 ILE A 41 -4.466 -3.642 3.805 1.00 1.96 H new ATOM 0 HG23 ILE A 41 -4.413 -3.448 2.037 1.00 1.96 H new ATOM 0 HD11 ILE A 41 -2.749 1.079 1.396 1.00 2.94 H new ATOM 0 HD12 ILE A 41 -4.399 1.008 2.057 1.00 2.94 H new ATOM 0 HD13 ILE A 41 -2.999 0.961 3.154 1.00 2.94 H new ATOM 615 N SER A 42 -6.389 -0.663 0.818 1.00 2.04 N ATOM 616 CA SER A 42 -6.819 -0.981 -0.558 1.00 1.89 C ATOM 617 C SER A 42 -5.801 -1.910 -1.225 1.00 1.73 C ATOM 618 O SER A 42 -4.611 -1.606 -1.234 1.00 1.52 O ATOM 619 CB SER A 42 -6.954 0.307 -1.382 1.00 1.64 C ATOM 620 OG SER A 42 -7.232 0.022 -2.745 1.00 1.69 O ATOM 0 H SER A 42 -6.079 0.301 0.943 1.00 2.04 H new ATOM 0 HA SER A 42 -7.787 -1.480 -0.513 1.00 1.89 H new ATOM 0 HB2 SER A 42 -7.751 0.924 -0.968 1.00 1.64 H new ATOM 0 HB3 SER A 42 -6.033 0.885 -1.310 1.00 1.64 H new ATOM 0 HG SER A 42 -7.314 0.861 -3.244 1.00 1.69 H new ATOM 626 N GLU A 43 -6.235 -2.995 -1.871 1.00 2.13 N ATOM 627 CA GLU A 43 -5.301 -3.932 -2.524 1.00 2.51 C ATOM 628 C GLU A 43 -4.619 -3.353 -3.782 1.00 2.42 C ATOM 629 O GLU A 43 -3.677 -3.941 -4.307 1.00 2.96 O ATOM 630 CB GLU A 43 -5.955 -5.307 -2.748 1.00 3.33 C ATOM 631 CG GLU A 43 -6.845 -5.420 -3.989 1.00 3.32 C ATOM 632 CD GLU A 43 -7.505 -6.803 -4.089 1.00 4.25 C ATOM 633 OE1 GLU A 43 -8.266 -7.182 -3.168 1.00 5.42 O ATOM 634 OE2 GLU A 43 -7.312 -7.503 -5.115 1.00 4.37 O ATOM 0 H GLU A 43 -7.219 -3.250 -1.959 1.00 2.13 H new ATOM 0 HA GLU A 43 -4.475 -4.088 -1.830 1.00 2.51 H new ATOM 0 HB2 GLU A 43 -5.167 -6.057 -2.818 1.00 3.33 H new ATOM 0 HB3 GLU A 43 -6.553 -5.553 -1.870 1.00 3.33 H new ATOM 0 HG2 GLU A 43 -7.616 -4.650 -3.956 1.00 3.32 H new ATOM 0 HG3 GLU A 43 -6.249 -5.236 -4.883 1.00 3.32 H new ATOM 641 N ASN A 44 -5.051 -2.168 -4.226 1.00 2.05 N ATOM 642 CA ASN A 44 -4.446 -1.356 -5.286 1.00 2.30 C ATOM 643 C ASN A 44 -3.976 0.027 -4.762 1.00 2.05 C ATOM 644 O ASN A 44 -3.730 0.936 -5.554 1.00 2.49 O ATOM 645 CB ASN A 44 -5.452 -1.238 -6.451 1.00 2.55 C ATOM 646 CG ASN A 44 -5.883 -2.579 -7.023 1.00 3.98 C ATOM 647 OD1 ASN A 44 -5.211 -3.173 -7.854 1.00 4.74 O ATOM 648 ND2 ASN A 44 -6.990 -3.125 -6.585 1.00 4.99 N ATOM 0 H ASN A 44 -5.881 -1.725 -3.832 1.00 2.05 H new ATOM 0 HA ASN A 44 -3.543 -1.847 -5.649 1.00 2.30 H new ATOM 0 HB2 ASN A 44 -6.334 -0.700 -6.105 1.00 2.55 H new ATOM 0 HB3 ASN A 44 -5.006 -0.640 -7.246 1.00 2.55 H new ATOM 0 HD21 ASN A 44 -7.283 -4.036 -6.937 1.00 4.99 H new ATOM 0 HD22 ASN A 44 -7.559 -2.639 -5.892 1.00 4.99 H new ATOM 655 N GLY A 45 -3.891 0.216 -3.437 1.00 1.84 N ATOM 656 CA GLY A 45 -3.786 1.514 -2.755 1.00 1.81 C ATOM 657 C GLY A 45 -2.637 2.428 -3.188 1.00 1.53 C ATOM 658 O GLY A 45 -2.904 3.503 -3.720 1.00 2.38 O ATOM 0 H GLY A 45 -3.894 -0.567 -2.783 1.00 1.84 H new ATOM 0 HA2 GLY A 45 -4.722 2.052 -2.902 1.00 1.81 H new ATOM 0 HA3 GLY A 45 -3.689 1.329 -1.685 1.00 1.81 H new ATOM 662 N TRP A 46 -1.397 1.966 -3.005 1.00 1.39 N ATOM 663 CA TRP A 46 -0.167 2.763 -2.854 1.00 2.08 C ATOM 664 C TRP A 46 -0.098 3.572 -1.548 1.00 1.66 C ATOM 665 O TRP A 46 -1.052 4.251 -1.164 1.00 1.88 O ATOM 666 CB TRP A 46 0.123 3.665 -4.060 1.00 3.15 C ATOM 667 CG TRP A 46 1.446 4.367 -4.009 1.00 4.34 C ATOM 668 CD1 TRP A 46 2.642 3.796 -4.261 1.00 5.06 C ATOM 669 CD2 TRP A 46 1.741 5.751 -3.639 1.00 5.19 C ATOM 670 NE1 TRP A 46 3.656 4.698 -4.019 1.00 6.16 N ATOM 671 CE2 TRP A 46 3.159 5.921 -3.625 1.00 6.31 C ATOM 672 CE3 TRP A 46 0.960 6.879 -3.308 1.00 5.32 C ATOM 673 CZ2 TRP A 46 3.772 7.131 -3.277 1.00 7.40 C ATOM 674 CZ3 TRP A 46 1.568 8.110 -2.988 1.00 6.49 C ATOM 675 CH2 TRP A 46 2.966 8.237 -2.967 1.00 7.48 C ATOM 0 H TRP A 46 -1.209 0.965 -2.955 1.00 1.39 H new ATOM 0 HA TRP A 46 0.621 2.011 -2.802 1.00 2.08 H new ATOM 0 HB2 TRP A 46 0.081 3.062 -4.967 1.00 3.15 H new ATOM 0 HB3 TRP A 46 -0.667 4.412 -4.137 1.00 3.15 H new ATOM 0 HD1 TRP A 46 2.784 2.781 -4.602 1.00 5.06 H new ATOM 0 HE1 TRP A 46 4.649 4.487 -4.119 1.00 6.16 H new ATOM 0 HE3 TRP A 46 -0.117 6.798 -3.300 1.00 5.32 H new ATOM 0 HZ2 TRP A 46 4.849 7.212 -3.248 1.00 7.40 H new ATOM 0 HZ3 TRP A 46 0.951 8.966 -2.756 1.00 6.49 H new ATOM 0 HH2 TRP A 46 3.420 9.183 -2.713 1.00 7.48 H new ATOM 686 N CYS A 47 1.074 3.550 -0.906 1.00 1.46 N ATOM 687 CA CYS A 47 1.458 4.408 0.213 1.00 1.30 C ATOM 688 C CYS A 47 2.889 4.938 0.049 1.00 1.70 C ATOM 689 O CYS A 47 3.635 4.536 -0.849 1.00 2.11 O ATOM 690 CB CYS A 47 1.314 3.614 1.518 1.00 1.10 C ATOM 691 SG CYS A 47 2.802 2.640 1.785 1.00 0.99 S ATOM 0 H CYS A 47 1.815 2.900 -1.168 1.00 1.46 H new ATOM 0 HA CYS A 47 0.800 5.276 0.238 1.00 1.30 H new ATOM 0 HB2 CYS A 47 1.155 4.293 2.355 1.00 1.10 H new ATOM 0 HB3 CYS A 47 0.442 2.962 1.466 1.00 1.10 H new ATOM 0 HG CYS A 47 2.687 1.966 2.891 1.00 0.99 H new ATOM 696 N ARG A 48 3.293 5.825 0.961 1.00 1.81 N ATOM 697 CA ARG A 48 4.626 6.446 1.022 1.00 2.34 C ATOM 698 C ARG A 48 5.603 5.673 1.910 1.00 2.40 C ATOM 699 O ARG A 48 6.710 6.151 2.162 1.00 3.00 O ATOM 700 CB ARG A 48 4.508 7.932 1.399 1.00 2.83 C ATOM 701 CG ARG A 48 3.462 8.610 0.501 1.00 2.40 C ATOM 702 CD ARG A 48 3.609 10.118 0.351 1.00 2.91 C ATOM 703 NE ARG A 48 3.663 10.828 1.639 1.00 3.99 N ATOM 704 CZ ARG A 48 3.947 12.104 1.788 1.00 4.86 C ATOM 705 NH1 ARG A 48 4.106 12.909 0.774 1.00 5.07 N ATOM 706 NH2 ARG A 48 4.098 12.572 2.990 1.00 6.15 N ATOM 0 H ARG A 48 2.679 6.146 1.709 1.00 1.81 H new ATOM 0 HA ARG A 48 5.063 6.396 0.025 1.00 2.34 H new ATOM 0 HB2 ARG A 48 4.222 8.030 2.446 1.00 2.83 H new ATOM 0 HB3 ARG A 48 5.474 8.424 1.285 1.00 2.83 H new ATOM 0 HG2 ARG A 48 3.510 8.157 -0.489 1.00 2.40 H new ATOM 0 HG3 ARG A 48 2.471 8.397 0.902 1.00 2.40 H new ATOM 0 HD2 ARG A 48 4.516 10.333 -0.213 1.00 2.91 H new ATOM 0 HD3 ARG A 48 2.772 10.502 -0.233 1.00 2.91 H new ATOM 0 HE ARG A 48 3.465 10.289 2.482 1.00 3.99 H new ATOM 0 HH11 ARG A 48 4.011 12.555 -0.178 1.00 5.07 H new ATOM 0 HH12 ARG A 48 4.326 13.892 0.933 1.00 5.07 H new ATOM 0 HH21 ARG A 48 3.996 11.953 3.795 1.00 6.15 H new ATOM 0 HH22 ARG A 48 4.318 13.558 3.129 1.00 6.15 H new ATOM 720 N LEU A 49 5.226 4.481 2.381 1.00 1.94 N ATOM 721 CA LEU A 49 6.095 3.615 3.175 1.00 2.10 C ATOM 722 C LEU A 49 7.170 2.981 2.279 1.00 1.50 C ATOM 723 O LEU A 49 8.361 3.190 2.529 1.00 2.42 O ATOM 724 CB LEU A 49 5.230 2.574 3.922 1.00 3.25 C ATOM 725 CG LEU A 49 5.786 1.995 5.234 1.00 4.31 C ATOM 726 CD1 LEU A 49 7.140 1.314 5.054 1.00 5.15 C ATOM 727 CD2 LEU A 49 5.911 3.048 6.339 1.00 4.44 C ATOM 0 H LEU A 49 4.299 4.088 2.219 1.00 1.94 H new ATOM 0 HA LEU A 49 6.628 4.194 3.929 1.00 2.10 H new ATOM 0 HB2 LEU A 49 4.266 3.033 4.140 1.00 3.25 H new ATOM 0 HB3 LEU A 49 5.042 1.744 3.242 1.00 3.25 H new ATOM 0 HG LEU A 49 5.052 1.248 5.536 1.00 4.31 H new ATOM 0 HD11 LEU A 49 7.482 0.925 6.013 1.00 5.15 H new ATOM 0 HD12 LEU A 49 7.043 0.493 4.343 1.00 5.15 H new ATOM 0 HD13 LEU A 49 7.864 2.037 4.677 1.00 5.15 H new ATOM 0 HD21 LEU A 49 6.308 2.583 7.241 1.00 4.44 H new ATOM 0 HD22 LEU A 49 6.585 3.840 6.012 1.00 4.44 H new ATOM 0 HD23 LEU A 49 4.929 3.471 6.551 1.00 4.44 H new ATOM 739 N TYR A 50 6.768 2.259 1.224 1.00 1.15 N ATOM 740 CA TYR A 50 7.669 1.355 0.491 1.00 1.84 C ATOM 741 C TYR A 50 7.665 1.496 -1.045 1.00 3.16 C ATOM 742 O TYR A 50 8.735 1.605 -1.646 1.00 3.73 O ATOM 743 CB TYR A 50 7.354 -0.087 0.921 1.00 1.94 C ATOM 744 CG TYR A 50 8.567 -0.989 0.888 1.00 3.22 C ATOM 745 CD1 TYR A 50 8.965 -1.590 -0.319 1.00 4.08 C ATOM 746 CD2 TYR A 50 9.306 -1.210 2.066 1.00 4.63 C ATOM 747 CE1 TYR A 50 10.106 -2.418 -0.341 1.00 5.59 C ATOM 748 CE2 TYR A 50 10.420 -2.071 2.054 1.00 6.10 C ATOM 749 CZ TYR A 50 10.820 -2.680 0.847 1.00 6.39 C ATOM 750 OH TYR A 50 11.919 -3.477 0.826 1.00 7.98 O ATOM 0 H TYR A 50 5.817 2.283 0.856 1.00 1.15 H new ATOM 0 HA TYR A 50 8.685 1.643 0.761 1.00 1.84 H new ATOM 0 HB2 TYR A 50 6.941 -0.078 1.930 1.00 1.94 H new ATOM 0 HB3 TYR A 50 6.585 -0.496 0.266 1.00 1.94 H new ATOM 0 HD1 TYR A 50 8.400 -1.419 -1.224 1.00 4.08 H new ATOM 0 HD2 TYR A 50 9.017 -0.717 2.983 1.00 4.63 H new ATOM 0 HE1 TYR A 50 10.435 -2.854 -1.273 1.00 5.59 H new ATOM 0 HE2 TYR A 50 10.966 -2.264 2.966 1.00 6.10 H new ATOM 0 HH TYR A 50 12.288 -3.549 1.731 1.00 7.98 H new