USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.672 K(o=-0.67,f=-2.5!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -89:sc= -0.826 USER MOD Single : A 20 SER OG : rot 19:sc= 1.09 USER MOD Single : A 21 LYS NZ :NH3+ -108:sc= -0.325 (180deg=-3.3!) USER MOD Single : A 25 SER OG : rot 180:sc= 0.149 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 155:sc= 1.61 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.760 -1.754 -0.225 1.00 0.00 N ATOM 17 CA CYS A 2 4.520 -2.998 -0.246 1.00 0.00 C ATOM 18 C CYS A 2 4.184 -3.861 0.968 1.00 0.00 C ATOM 19 O CYS A 2 3.843 -3.346 2.034 1.00 0.00 O ATOM 20 CB CYS A 2 6.021 -2.703 -0.276 1.00 0.00 C ATOM 21 SG CYS A 2 6.550 -1.417 0.901 1.00 0.00 S ATOM 0 HA CYS A 2 4.246 -3.547 -1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.565 -3.623 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.300 -2.395 -1.284 1.00 0.00 H new ATOM 26 N LEU A 3 4.284 -5.174 0.798 1.00 0.00 N ATOM 27 CA LEU A 3 3.991 -6.110 1.879 1.00 0.00 C ATOM 28 C LEU A 3 4.944 -5.901 3.052 1.00 0.00 C ATOM 29 O LEU A 3 6.039 -6.463 3.082 1.00 0.00 O ATOM 30 CB LEU A 3 4.093 -7.550 1.375 1.00 0.00 C ATOM 31 CG LEU A 3 5.327 -7.882 0.535 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.299 -8.739 1.330 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.922 -8.587 -0.752 1.00 0.00 C ATOM 0 H LEU A 3 4.566 -5.615 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 3 2.974 -5.924 2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.075 -8.217 2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.205 -7.770 0.782 1.00 0.00 H new ATOM 0 HG LEU A 3 5.827 -6.949 0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.171 -8.965 0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.614 -8.199 2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.810 -9.668 1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.813 -8.816 -1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.399 -9.512 -0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.264 -7.938 -1.331 1.00 0.00 H new ATOM 45 N GLU A 4 4.518 -5.092 4.017 1.00 0.00 N ATOM 46 CA GLU A 4 5.334 -4.812 5.193 1.00 0.00 C ATOM 47 C GLU A 4 5.032 -5.802 6.313 1.00 0.00 C ATOM 48 O GLU A 4 5.494 -6.943 6.288 1.00 0.00 O ATOM 49 CB GLU A 4 5.089 -3.382 5.681 1.00 0.00 C ATOM 50 CG GLU A 4 5.716 -2.320 4.794 1.00 0.00 C ATOM 51 CD GLU A 4 5.720 -0.948 5.440 1.00 0.00 C ATOM 52 OE1 GLU A 4 5.588 -0.877 6.680 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.854 0.053 4.707 1.00 0.00 O ATOM 0 H GLU A 4 3.614 -4.620 4.008 1.00 0.00 H new ATOM 0 HA GLU A 4 6.382 -4.918 4.911 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.015 -3.206 5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.485 -3.279 6.691 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.740 -2.609 4.557 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.172 -2.272 3.851 1.00 0.00 H new ATOM 60 N ILE A 5 4.254 -5.358 7.295 1.00 0.00 N ATOM 61 CA ILE A 5 3.890 -6.205 8.424 1.00 0.00 C ATOM 62 C ILE A 5 2.600 -6.968 8.145 1.00 0.00 C ATOM 63 O ILE A 5 1.659 -6.426 7.565 1.00 0.00 O ATOM 64 CB ILE A 5 3.717 -5.380 9.713 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.582 -6.308 10.923 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.505 -4.468 9.600 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.885 -6.540 11.655 1.00 0.00 C ATOM 0 H ILE A 5 3.864 -4.416 7.331 1.00 0.00 H new ATOM 0 HA ILE A 5 4.706 -6.914 8.563 1.00 0.00 H new ATOM 0 HB ILE A 5 4.602 -4.759 9.851 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.856 -5.884 11.616 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.185 -7.268 10.592 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.396 -3.892 10.519 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.639 -3.788 8.759 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.610 -5.070 9.441 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.714 -7.207 12.500 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.608 -6.993 10.976 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.274 -5.588 12.017 1.00 0.00 H new ATOM 79 N PHE A 6 2.563 -8.229 8.563 1.00 0.00 N ATOM 80 CA PHE A 6 1.388 -9.068 8.359 1.00 0.00 C ATOM 81 C PHE A 6 1.018 -9.135 6.880 1.00 0.00 C ATOM 82 O PHE A 6 -0.097 -9.517 6.524 1.00 0.00 O ATOM 83 CB PHE A 6 0.205 -8.531 9.168 1.00 0.00 C ATOM 84 CG PHE A 6 0.491 -8.407 10.637 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.729 -9.535 11.407 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.521 -7.165 11.249 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.992 -9.425 12.760 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.784 -7.049 12.601 1.00 0.00 C ATOM 89 CZ PHE A 6 1.019 -8.180 13.357 1.00 0.00 C ATOM 0 H PHE A 6 3.333 -8.692 9.045 1.00 0.00 H new ATOM 0 HA PHE A 6 1.627 -10.075 8.702 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.078 -7.554 8.777 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.651 -9.191 9.027 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.709 -10.511 10.945 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.337 -6.277 10.663 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.176 -10.311 13.349 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.806 -6.074 13.066 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.224 -8.091 14.414 1.00 0.00 H new ATOM 99 N LYS A 7 1.961 -8.762 6.023 1.00 0.00 N ATOM 100 CA LYS A 7 1.738 -8.780 4.582 1.00 0.00 C ATOM 101 C LYS A 7 2.376 -10.011 3.948 1.00 0.00 C ATOM 102 O LYS A 7 3.547 -10.306 4.184 1.00 0.00 O ATOM 103 CB LYS A 7 2.304 -7.511 3.941 1.00 0.00 C ATOM 104 CG LYS A 7 1.740 -6.229 4.528 1.00 0.00 C ATOM 105 CD LYS A 7 0.244 -6.337 4.770 1.00 0.00 C ATOM 106 CE LYS A 7 -0.507 -6.650 3.485 1.00 0.00 C ATOM 107 NZ LYS A 7 -1.974 -6.768 3.714 1.00 0.00 N ATOM 0 H LYS A 7 2.889 -8.443 6.301 1.00 0.00 H new ATOM 0 HA LYS A 7 0.663 -8.819 4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.388 -7.508 4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.098 -7.532 2.871 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.246 -6.004 5.467 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.941 -5.399 3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.049 -7.117 5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.126 -5.402 5.191 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.316 -5.866 2.753 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.130 -7.581 3.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.450 -6.982 2.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.159 -7.533 4.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.339 -5.872 4.094 1.00 0.00 H new ATOM 121 N ALA A 8 1.599 -10.725 3.140 1.00 0.00 N ATOM 122 CA ALA A 8 2.091 -11.922 2.469 1.00 0.00 C ATOM 123 C ALA A 8 3.235 -11.588 1.518 1.00 0.00 C ATOM 124 O ALA A 8 3.224 -10.550 0.857 1.00 0.00 O ATOM 125 CB ALA A 8 0.960 -12.607 1.715 1.00 0.00 C ATOM 0 H ALA A 8 0.627 -10.495 2.934 1.00 0.00 H new ATOM 0 HA ALA A 8 2.472 -12.603 3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.342 -13.499 1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.174 -12.889 2.416 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.553 -11.923 0.970 1.00 0.00 H new ATOM 131 N CYS A 9 4.224 -12.474 1.456 1.00 0.00 N ATOM 132 CA CYS A 9 5.378 -12.273 0.588 1.00 0.00 C ATOM 133 C CYS A 9 5.409 -13.317 -0.526 1.00 0.00 C ATOM 134 O CYS A 9 5.206 -14.505 -0.282 1.00 0.00 O ATOM 135 CB CYS A 9 6.672 -12.340 1.401 1.00 0.00 C ATOM 136 SG CYS A 9 6.923 -13.921 2.271 1.00 0.00 S ATOM 0 H CYS A 9 4.249 -13.338 1.997 1.00 0.00 H new ATOM 0 HA CYS A 9 5.293 -11.285 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.517 -12.166 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.671 -11.531 2.132 1.00 0.00 H new ATOM 141 N ASN A 10 5.665 -12.862 -1.748 1.00 0.00 N ATOM 142 CA ASN A 10 5.723 -13.756 -2.899 1.00 0.00 C ATOM 143 C ASN A 10 7.017 -14.564 -2.896 1.00 0.00 C ATOM 144 O ASN A 10 8.054 -14.119 -2.405 1.00 0.00 O ATOM 145 CB ASN A 10 5.611 -12.955 -4.198 1.00 0.00 C ATOM 146 CG ASN A 10 6.627 -11.832 -4.274 1.00 0.00 C ATOM 147 OD1 ASN A 10 7.533 -11.742 -3.445 1.00 0.00 O ATOM 148 ND2 ASN A 10 6.481 -10.968 -5.273 1.00 0.00 N ATOM 0 H ASN A 10 5.835 -11.880 -1.967 1.00 0.00 H new ATOM 0 HA ASN A 10 4.884 -14.448 -2.833 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.749 -13.624 -5.047 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.607 -12.539 -4.280 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.135 -10.192 -5.376 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.715 -11.081 -5.937 1.00 0.00 H new ATOM 206 N GLN A 15 11.700 -10.877 -0.664 1.00 0.00 N ATOM 207 CA GLN A 15 12.368 -9.777 0.022 1.00 0.00 C ATOM 208 C GLN A 15 11.353 -8.771 0.554 1.00 0.00 C ATOM 209 O GLN A 15 10.808 -7.964 -0.200 1.00 0.00 O ATOM 210 CB GLN A 15 13.349 -9.080 -0.921 1.00 0.00 C ATOM 211 CG GLN A 15 12.727 -8.658 -2.242 1.00 0.00 C ATOM 212 CD GLN A 15 13.045 -7.220 -2.605 1.00 0.00 C ATOM 213 OE1 GLN A 15 14.174 -6.760 -2.432 1.00 0.00 O ATOM 214 NE2 GLN A 15 12.049 -6.503 -3.110 1.00 0.00 N ATOM 0 HA GLN A 15 12.919 -10.190 0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.756 -8.200 -0.423 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.186 -9.749 -1.120 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.084 -9.316 -3.034 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.646 -8.784 -2.187 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.129 -6.926 -3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.203 -5.529 -3.372 1.00 0.00 H new ATOM 223 N CYS A 16 11.101 -8.824 1.858 1.00 0.00 N ATOM 224 CA CYS A 16 10.151 -7.918 2.492 1.00 0.00 C ATOM 225 C CYS A 16 10.578 -6.465 2.307 1.00 0.00 C ATOM 226 O CYS A 16 11.769 -6.163 2.219 1.00 0.00 O ATOM 227 CB CYS A 16 10.025 -8.238 3.982 1.00 0.00 C ATOM 228 SG CYS A 16 8.348 -8.007 4.654 1.00 0.00 S ATOM 0 H CYS A 16 11.542 -9.486 2.497 1.00 0.00 H new ATOM 0 HA CYS A 16 9.181 -8.057 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.332 -9.271 4.148 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.718 -7.606 4.538 1.00 0.00 H new ATOM 233 N CYS A 17 9.599 -5.569 2.249 1.00 0.00 N ATOM 234 CA CYS A 17 9.871 -4.147 2.074 1.00 0.00 C ATOM 235 C CYS A 17 10.916 -3.667 3.078 1.00 0.00 C ATOM 236 O CYS A 17 10.982 -4.156 4.205 1.00 0.00 O ATOM 237 CB CYS A 17 8.584 -3.336 2.234 1.00 0.00 C ATOM 238 SG CYS A 17 8.527 -1.825 1.219 1.00 0.00 S ATOM 0 H CYS A 17 8.609 -5.803 2.321 1.00 0.00 H new ATOM 0 HA CYS A 17 10.263 -3.998 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.734 -3.968 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.468 -3.061 3.282 1.00 0.00 H new ATOM 243 N LYS A 18 11.731 -2.704 2.659 1.00 0.00 N ATOM 244 CA LYS A 18 12.771 -2.154 3.520 1.00 0.00 C ATOM 245 C LYS A 18 12.194 -1.117 4.478 1.00 0.00 C ATOM 246 O LYS A 18 12.909 -0.562 5.311 1.00 0.00 O ATOM 247 CB LYS A 18 13.880 -1.523 2.675 1.00 0.00 C ATOM 248 CG LYS A 18 15.248 -1.570 3.333 1.00 0.00 C ATOM 249 CD LYS A 18 15.874 -2.950 3.222 1.00 0.00 C ATOM 250 CE LYS A 18 16.899 -3.187 4.320 1.00 0.00 C ATOM 251 NZ LYS A 18 17.519 -4.537 4.218 1.00 0.00 N ATOM 0 H LYS A 18 11.691 -2.289 1.728 1.00 0.00 H new ATOM 0 HA LYS A 18 13.190 -2.971 4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.930 -2.036 1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.621 -0.485 2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.903 -0.834 2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.157 -1.294 4.384 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.095 -3.710 3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.351 -3.057 2.248 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.676 -2.425 4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.420 -3.080 5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 18.212 -4.660 4.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.781 -5.265 4.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 17.998 -4.630 3.300 1.00 0.00 H new ATOM 265 N SER A 19 10.895 -0.861 4.353 1.00 0.00 N ATOM 266 CA SER A 19 10.223 0.112 5.206 1.00 0.00 C ATOM 267 C SER A 19 10.312 -0.299 6.673 1.00 0.00 C ATOM 268 O SER A 19 10.195 0.536 7.570 1.00 0.00 O ATOM 269 CB SER A 19 8.757 0.256 4.793 1.00 0.00 C ATOM 270 OG SER A 19 8.273 -0.938 4.202 1.00 0.00 O ATOM 0 H SER A 19 10.288 -1.314 3.670 1.00 0.00 H new ATOM 0 HA SER A 19 10.724 1.073 5.085 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.153 0.504 5.666 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.654 1.082 4.089 1.00 0.00 H new ATOM 0 HG SER A 19 8.441 -0.917 3.237 1.00 0.00 H new ATOM 276 N SER A 20 10.519 -1.590 6.908 1.00 0.00 N ATOM 277 CA SER A 20 10.620 -2.114 8.265 1.00 0.00 C ATOM 278 C SER A 20 11.293 -3.483 8.270 1.00 0.00 C ATOM 279 O SER A 20 11.153 -4.261 7.326 1.00 0.00 O ATOM 280 CB SER A 20 9.232 -2.212 8.901 1.00 0.00 C ATOM 281 OG SER A 20 8.792 -0.946 9.361 1.00 0.00 O ATOM 0 H SER A 20 10.620 -2.293 6.176 1.00 0.00 H new ATOM 0 HA SER A 20 11.231 -1.426 8.849 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.522 -2.605 8.173 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.258 -2.916 9.733 1.00 0.00 H new ATOM 0 HG SER A 20 9.310 -0.240 8.921 1.00 0.00 H new ATOM 287 N LYS A 21 12.024 -3.772 9.342 1.00 0.00 N ATOM 288 CA LYS A 21 12.718 -5.047 9.473 1.00 0.00 C ATOM 289 C LYS A 21 11.729 -6.184 9.712 1.00 0.00 C ATOM 290 O LYS A 21 11.201 -6.340 10.814 1.00 0.00 O ATOM 291 CB LYS A 21 13.727 -4.986 10.623 1.00 0.00 C ATOM 292 CG LYS A 21 15.120 -4.565 10.188 1.00 0.00 C ATOM 293 CD LYS A 21 15.986 -5.767 9.851 1.00 0.00 C ATOM 294 CE LYS A 21 15.650 -6.328 8.477 1.00 0.00 C ATOM 295 NZ LYS A 21 14.616 -7.396 8.552 1.00 0.00 N ATOM 0 H LYS A 21 12.151 -3.140 10.132 1.00 0.00 H new ATOM 0 HA LYS A 21 13.249 -5.240 8.541 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.364 -4.287 11.377 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.784 -5.966 11.097 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.049 -3.912 9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.591 -3.987 10.983 1.00 0.00 H new ATOM 0 HD2 LYS A 21 17.037 -5.480 9.881 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.846 -6.541 10.606 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.295 -5.523 7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 21 16.553 -6.729 8.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 15.057 -8.320 8.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.189 -7.400 9.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.878 -7.216 7.841 1.00 0.00 H new ATOM 309 N LEU A 22 11.482 -6.974 8.673 1.00 0.00 N ATOM 310 CA LEU A 22 10.556 -8.098 8.770 1.00 0.00 C ATOM 311 C LEU A 22 11.067 -9.294 7.974 1.00 0.00 C ATOM 312 O LEU A 22 11.759 -9.134 6.968 1.00 0.00 O ATOM 313 CB LEU A 22 9.171 -7.688 8.265 1.00 0.00 C ATOM 314 CG LEU A 22 8.517 -6.509 8.985 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.601 -5.748 8.038 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.745 -6.990 10.205 1.00 0.00 C ATOM 0 H LEU A 22 11.909 -6.858 7.754 1.00 0.00 H new ATOM 0 HA LEU A 22 10.482 -8.388 9.818 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.250 -7.443 7.206 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.508 -8.549 8.344 1.00 0.00 H new ATOM 0 HG LEU A 22 9.302 -5.832 9.321 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.144 -4.912 8.567 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.181 -5.371 7.196 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.821 -6.415 7.671 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.286 -6.137 10.705 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.968 -7.688 9.892 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.427 -7.490 10.893 1.00 0.00 H new ATOM 328 N VAL A 23 10.720 -10.494 8.429 1.00 0.00 N ATOM 329 CA VAL A 23 11.140 -11.718 7.757 1.00 0.00 C ATOM 330 C VAL A 23 9.959 -12.655 7.533 1.00 0.00 C ATOM 331 O VAL A 23 9.017 -12.686 8.326 1.00 0.00 O ATOM 332 CB VAL A 23 12.222 -12.458 8.566 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.528 -11.679 8.549 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.752 -12.695 9.993 1.00 0.00 C ATOM 0 H VAL A 23 10.149 -10.644 9.261 1.00 0.00 H new ATOM 0 HA VAL A 23 11.554 -11.424 6.793 1.00 0.00 H new ATOM 0 HB VAL A 23 12.399 -13.428 8.100 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.280 -12.217 9.126 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.871 -11.566 7.521 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.370 -10.694 8.989 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.529 -13.219 10.550 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.545 -11.738 10.472 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.844 -13.298 9.982 1.00 0.00 H new ATOM 344 N CYS A 24 10.014 -13.418 6.446 1.00 0.00 N ATOM 345 CA CYS A 24 8.949 -14.357 6.116 1.00 0.00 C ATOM 346 C CYS A 24 9.516 -15.613 5.459 1.00 0.00 C ATOM 347 O CYS A 24 8.803 -16.340 4.768 1.00 0.00 O ATOM 348 CB CYS A 24 7.930 -13.697 5.185 1.00 0.00 C ATOM 349 SG CYS A 24 8.525 -13.460 3.479 1.00 0.00 S ATOM 0 H CYS A 24 10.785 -13.404 5.779 1.00 0.00 H new ATOM 0 HA CYS A 24 8.452 -14.645 7.042 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.027 -14.307 5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.650 -12.728 5.599 1.00 0.00 H new ATOM 354 N SER A 25 10.803 -15.861 5.682 1.00 0.00 N ATOM 355 CA SER A 25 11.467 -17.026 5.109 1.00 0.00 C ATOM 356 C SER A 25 10.814 -18.317 5.596 1.00 0.00 C ATOM 357 O SER A 25 10.079 -18.971 4.857 1.00 0.00 O ATOM 358 CB SER A 25 12.952 -17.024 5.474 1.00 0.00 C ATOM 359 OG SER A 25 13.147 -16.624 6.820 1.00 0.00 O ATOM 0 H SER A 25 11.406 -15.271 6.255 1.00 0.00 H new ATOM 0 HA SER A 25 11.367 -16.974 4.025 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.368 -18.020 5.324 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.492 -16.350 4.809 1.00 0.00 H new ATOM 0 HG SER A 25 14.105 -16.633 7.028 1.00 0.00 H new ATOM 365 N ARG A 26 11.090 -18.677 6.846 1.00 0.00 N ATOM 366 CA ARG A 26 10.532 -19.889 7.432 1.00 0.00 C ATOM 367 C ARG A 26 9.317 -19.565 8.297 1.00 0.00 C ATOM 368 O ARG A 26 8.492 -20.435 8.579 1.00 0.00 O ATOM 369 CB ARG A 26 11.589 -20.610 8.270 1.00 0.00 C ATOM 370 CG ARG A 26 12.873 -20.902 7.510 1.00 0.00 C ATOM 371 CD ARG A 26 14.044 -21.115 8.456 1.00 0.00 C ATOM 372 NE ARG A 26 14.582 -22.470 8.365 1.00 0.00 N ATOM 373 CZ ARG A 26 14.023 -23.523 8.951 1.00 0.00 C ATOM 374 NH1 ARG A 26 12.917 -23.378 9.667 1.00 0.00 N ATOM 375 NH2 ARG A 26 14.572 -24.724 8.822 1.00 0.00 N ATOM 0 H ARG A 26 11.696 -18.146 7.471 1.00 0.00 H new ATOM 0 HA ARG A 26 10.215 -20.542 6.619 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.824 -20.003 9.144 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.172 -21.548 8.637 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.737 -21.789 6.892 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.094 -20.075 6.836 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.831 -20.396 8.226 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.723 -20.920 9.479 1.00 0.00 H new ATOM 0 HE ARG A 26 15.433 -22.616 7.822 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.493 -22.456 9.769 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.490 -24.188 10.116 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.424 -24.839 8.273 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.142 -25.532 9.272 1.00 0.00 H new ATOM 389 N LYS A 27 9.213 -18.308 8.715 1.00 0.00 N ATOM 390 CA LYS A 27 8.099 -17.868 9.547 1.00 0.00 C ATOM 391 C LYS A 27 6.775 -18.011 8.803 1.00 0.00 C ATOM 392 O LYS A 27 6.699 -18.679 7.772 1.00 0.00 O ATOM 393 CB LYS A 27 8.301 -16.413 9.976 1.00 0.00 C ATOM 394 CG LYS A 27 7.948 -16.153 11.431 1.00 0.00 C ATOM 395 CD LYS A 27 9.184 -16.159 12.314 1.00 0.00 C ATOM 396 CE LYS A 27 8.854 -15.738 13.738 1.00 0.00 C ATOM 397 NZ LYS A 27 10.082 -15.525 14.552 1.00 0.00 N ATOM 0 H LYS A 27 9.887 -17.576 8.491 1.00 0.00 H new ATOM 0 HA LYS A 27 8.067 -18.501 10.434 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.341 -16.135 9.808 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.692 -15.768 9.342 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.443 -15.191 11.517 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.248 -16.913 11.778 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.623 -17.157 12.321 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.933 -15.485 11.898 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.267 -14.819 13.718 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.235 -16.502 14.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.815 -15.239 15.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.629 -16.408 14.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.661 -14.778 14.118 1.00 0.00 H new ATOM 411 N THR A 28 5.733 -17.377 9.333 1.00 0.00 N ATOM 412 CA THR A 28 4.412 -17.433 8.719 1.00 0.00 C ATOM 413 C THR A 28 4.440 -16.873 7.302 1.00 0.00 C ATOM 414 O THR A 28 5.403 -16.219 6.901 1.00 0.00 O ATOM 415 CB THR A 28 3.375 -16.652 9.547 1.00 0.00 C ATOM 416 OG1 THR A 28 3.991 -15.510 10.153 1.00 0.00 O ATOM 417 CG2 THR A 28 2.764 -17.536 10.624 1.00 0.00 C ATOM 0 H THR A 28 5.779 -16.819 10.186 1.00 0.00 H new ATOM 0 HA THR A 28 4.123 -18.484 8.686 1.00 0.00 H new ATOM 0 HB THR A 28 2.581 -16.323 8.876 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.312 -14.824 10.324 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.035 -16.962 11.195 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.270 -18.389 10.158 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.549 -17.892 11.291 1.00 0.00 H new ATOM 425 N ARG A 29 3.378 -17.134 6.546 1.00 0.00 N ATOM 426 CA ARG A 29 3.282 -16.656 5.172 1.00 0.00 C ATOM 427 C ARG A 29 3.355 -15.133 5.120 1.00 0.00 C ATOM 428 O ARG A 29 3.655 -14.552 4.077 1.00 0.00 O ATOM 429 CB ARG A 29 1.978 -17.137 4.533 1.00 0.00 C ATOM 430 CG ARG A 29 2.081 -18.516 3.902 1.00 0.00 C ATOM 431 CD ARG A 29 0.793 -18.902 3.192 1.00 0.00 C ATOM 432 NE ARG A 29 -0.255 -19.289 4.133 1.00 0.00 N ATOM 433 CZ ARG A 29 -0.337 -20.493 4.688 1.00 0.00 C ATOM 434 NH1 ARG A 29 0.563 -21.422 4.398 1.00 0.00 N ATOM 435 NH2 ARG A 29 -1.320 -20.769 5.535 1.00 0.00 N ATOM 0 H ARG A 29 2.572 -17.674 6.862 1.00 0.00 H new ATOM 0 HA ARG A 29 4.125 -17.062 4.612 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.195 -17.151 5.292 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.671 -16.420 3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.908 -18.531 3.192 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.308 -19.253 4.672 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.446 -18.063 2.588 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.989 -19.728 2.508 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.963 -18.597 4.377 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.320 -21.213 3.748 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.498 -22.346 4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.014 -20.056 5.761 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.382 -21.694 5.961 1.00 0.00 H new ATOM 449 N TRP A 30 3.080 -14.494 6.251 1.00 0.00 N ATOM 450 CA TRP A 30 3.114 -13.038 6.334 1.00 0.00 C ATOM 451 C TRP A 30 4.376 -12.563 7.044 1.00 0.00 C ATOM 452 O TRP A 30 4.852 -13.203 7.982 1.00 0.00 O ATOM 453 CB TRP A 30 1.876 -12.519 7.066 1.00 0.00 C ATOM 454 CG TRP A 30 1.749 -13.044 8.465 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.294 -12.505 9.595 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.034 -14.213 8.880 1.00 0.00 C ATOM 457 NE1 TRP A 30 1.960 -13.268 10.688 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.187 -14.321 10.276 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.277 -15.177 8.209 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.613 -15.356 11.009 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.292 -16.203 8.938 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.123 -16.286 10.326 1.00 0.00 C ATOM 0 H TRP A 30 2.831 -14.961 7.123 1.00 0.00 H new ATOM 0 HA TRP A 30 3.120 -12.641 5.319 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.910 -11.430 7.096 1.00 0.00 H new ATOM 0 HB3 TRP A 30 0.986 -12.794 6.500 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.899 -11.611 9.625 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.242 -13.081 11.650 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.139 -15.121 7.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.744 -15.423 12.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.877 -16.954 8.429 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.582 -17.100 10.868 1.00 0.00 H new ATOM 473 N CYS A 31 4.916 -11.436 6.592 1.00 0.00 N ATOM 474 CA CYS A 31 6.124 -10.874 7.184 1.00 0.00 C ATOM 475 C CYS A 31 5.910 -10.558 8.661 1.00 0.00 C ATOM 476 O CYS A 31 4.930 -9.912 9.034 1.00 0.00 O ATOM 477 CB CYS A 31 6.542 -9.607 6.435 1.00 0.00 C ATOM 478 SG CYS A 31 7.770 -9.892 5.120 1.00 0.00 S ATOM 0 H CYS A 31 4.535 -10.893 5.817 1.00 0.00 H new ATOM 0 HA CYS A 31 6.918 -11.616 7.101 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.656 -9.148 5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.950 -8.893 7.150 1.00 0.00 H new ATOM 483 N LYS A 32 6.833 -11.018 9.499 1.00 0.00 N ATOM 484 CA LYS A 32 6.748 -10.784 10.936 1.00 0.00 C ATOM 485 C LYS A 32 8.085 -10.303 11.489 1.00 0.00 C ATOM 486 O LYS A 32 9.145 -10.652 10.968 1.00 0.00 O ATOM 487 CB LYS A 32 6.315 -12.063 11.657 1.00 0.00 C ATOM 488 CG LYS A 32 4.812 -12.276 11.668 1.00 0.00 C ATOM 489 CD LYS A 32 4.339 -12.847 12.994 1.00 0.00 C ATOM 490 CE LYS A 32 3.316 -11.939 13.659 1.00 0.00 C ATOM 491 NZ LYS A 32 3.514 -11.866 15.133 1.00 0.00 N ATOM 0 H LYS A 32 7.649 -11.556 9.207 1.00 0.00 H new ATOM 0 HA LYS A 32 6.003 -10.007 11.109 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.791 -12.919 11.178 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.676 -12.031 12.685 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.308 -11.328 11.479 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.534 -12.952 10.860 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.902 -13.832 12.832 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.193 -12.983 13.658 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.388 -10.938 13.233 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.312 -12.305 13.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.797 -11.238 15.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.421 -12.817 15.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.463 -11.492 15.338 1.00 0.00 H new ATOM 505 N TYR A 33 8.029 -9.502 12.547 1.00 0.00 N ATOM 506 CA TYR A 33 9.237 -8.973 13.171 1.00 0.00 C ATOM 507 C TYR A 33 10.011 -10.078 13.883 1.00 0.00 C ATOM 508 O TYR A 33 9.427 -11.048 14.364 1.00 0.00 O ATOM 509 CB TYR A 33 8.880 -7.865 14.162 1.00 0.00 C ATOM 510 CG TYR A 33 7.772 -8.242 15.120 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.966 -9.221 16.086 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.531 -7.620 15.057 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.957 -9.570 16.962 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.517 -7.961 15.931 1.00 0.00 C ATOM 515 CZ TYR A 33 5.734 -8.937 16.881 1.00 0.00 C ATOM 516 OH TYR A 33 4.725 -9.280 17.752 1.00 0.00 O ATOM 0 H TYR A 33 7.160 -9.204 12.991 1.00 0.00 H new ATOM 0 HA TYR A 33 9.870 -8.559 12.386 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.769 -7.601 14.734 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.582 -6.975 13.607 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.923 -9.718 16.153 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.356 -6.857 14.312 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.125 -10.334 17.706 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.559 -7.466 15.871 1.00 0.00 H new ATOM 0 HH TYR A 33 3.930 -8.739 17.561 1.00 0.00 H new