USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 12 CYS SG : rot -156:sc= 2.52 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0251 X(o=5.6,f=5.6) USER MOD Set 1.3: A 15 CYS SG : rot -147:sc= 3 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.147 K(o=5.6,f=2.4) USER MOD Set 1.5: A 29 MET CE :methyl -159:sc= 0 (180deg=-0.327) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 0.781 (180deg=0.775) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.16 K(o=1.2,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.078 3.179 -4.741 1.00 0.00 N ATOM 88 CA LEU A 9 5.440 3.104 -6.064 1.00 0.00 C ATOM 89 C LEU A 9 3.934 2.785 -6.039 1.00 0.00 C ATOM 90 O LEU A 9 3.223 3.146 -6.982 1.00 0.00 O ATOM 91 CB LEU A 9 6.188 2.032 -6.876 1.00 0.00 C ATOM 92 CG LEU A 9 7.648 2.360 -7.237 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.268 1.172 -7.976 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.774 3.595 -8.132 1.00 0.00 C ATOM 0 HA LEU A 9 5.508 4.094 -6.515 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.174 1.100 -6.311 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.637 1.853 -7.799 1.00 0.00 H new ATOM 0 HG LEU A 9 8.166 2.565 -6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.302 1.403 -8.232 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.241 0.291 -7.335 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.703 0.976 -8.887 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.825 3.778 -8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.231 3.427 -9.062 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.356 4.461 -7.619 1.00 0.00 H new ATOM 106 N TYR A 10 3.446 2.125 -4.987 1.00 0.00 N ATOM 107 CA TYR A 10 2.069 1.619 -4.872 1.00 0.00 C ATOM 108 C TYR A 10 1.338 2.245 -3.684 1.00 0.00 C ATOM 109 O TYR A 10 1.945 2.468 -2.639 1.00 0.00 O ATOM 110 CB TYR A 10 2.081 0.085 -4.782 1.00 0.00 C ATOM 111 CG TYR A 10 2.728 -0.562 -5.991 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.122 -0.758 -6.025 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.943 -0.902 -7.110 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.737 -1.275 -7.181 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.553 -1.429 -8.266 1.00 0.00 C ATOM 116 CZ TYR A 10 3.954 -1.609 -8.307 1.00 0.00 C ATOM 117 OH TYR A 10 4.554 -2.118 -9.418 1.00 0.00 O ATOM 0 H TYR A 10 4.012 1.919 -4.164 1.00 0.00 H new ATOM 0 HA TYR A 10 1.519 1.909 -5.767 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.615 -0.219 -3.882 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.058 -0.278 -4.683 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.721 -0.511 -5.161 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.873 -0.759 -7.082 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.807 -1.416 -7.206 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.949 -1.695 -9.121 1.00 0.00 H new ATOM 0 HH TYR A 10 3.876 -2.296 -10.103 1.00 0.00 H new ATOM 127 N ASP A 11 0.040 2.514 -3.827 1.00 0.00 N ATOM 128 CA ASP A 11 -0.758 3.270 -2.854 1.00 0.00 C ATOM 129 C ASP A 11 -2.078 2.586 -2.465 1.00 0.00 C ATOM 130 O ASP A 11 -2.748 1.956 -3.291 1.00 0.00 O ATOM 131 CB ASP A 11 -1.004 4.695 -3.377 1.00 0.00 C ATOM 132 CG ASP A 11 -1.989 4.755 -4.561 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.608 4.367 -5.692 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.134 5.232 -4.373 1.00 0.00 O ATOM 0 H ASP A 11 -0.499 2.208 -4.637 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.175 3.311 -1.934 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.388 5.310 -2.564 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.053 5.130 -3.684 1.00 0.00 H new ATOM 139 N CYS A 12 -2.444 2.736 -1.191 1.00 0.00 N ATOM 140 CA CYS A 12 -3.739 2.374 -0.622 1.00 0.00 C ATOM 141 C CYS A 12 -4.783 3.466 -0.921 1.00 0.00 C ATOM 142 O CYS A 12 -4.552 4.654 -0.675 1.00 0.00 O ATOM 143 CB CYS A 12 -3.542 2.163 0.883 1.00 0.00 C ATOM 144 SG CYS A 12 -5.138 1.814 1.678 1.00 0.00 S ATOM 0 H CYS A 12 -1.813 3.133 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.118 1.455 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.853 1.336 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.092 3.051 1.327 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.075 2.133 2.937 1.00 0.00 H new ATOM 149 N HIS A 13 -5.955 3.055 -1.413 1.00 0.00 N ATOM 150 CA HIS A 13 -7.093 3.941 -1.679 1.00 0.00 C ATOM 151 C HIS A 13 -8.077 4.064 -0.493 1.00 0.00 C ATOM 152 O HIS A 13 -9.102 4.739 -0.615 1.00 0.00 O ATOM 153 CB HIS A 13 -7.765 3.537 -3.002 1.00 0.00 C ATOM 154 CG HIS A 13 -8.340 2.141 -3.029 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.763 1.034 -3.614 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.567 1.757 -2.561 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.622 0.008 -3.500 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.737 0.397 -2.857 1.00 0.00 N ATOM 0 H HIS A 13 -6.144 2.079 -1.642 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.710 4.955 -1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.564 4.246 -3.217 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.034 3.628 -3.805 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.279 2.390 -2.053 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.442 -0.990 -3.873 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.545 -0.182 -2.630 1.00 0.00 H new ATOM 166 N ILE A 14 -7.775 3.440 0.657 1.00 0.00 N ATOM 167 CA ILE A 14 -8.599 3.490 1.881 1.00 0.00 C ATOM 168 C ILE A 14 -7.993 4.434 2.936 1.00 0.00 C ATOM 169 O ILE A 14 -8.724 5.209 3.556 1.00 0.00 O ATOM 170 CB ILE A 14 -8.791 2.083 2.483 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.185 1.000 1.457 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.804 2.110 3.644 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.546 1.175 0.791 1.00 0.00 C ATOM 0 H ILE A 14 -6.934 2.874 0.767 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.574 3.882 1.591 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.808 1.799 2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.423 0.970 0.679 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.169 0.031 1.956 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.920 1.105 4.049 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.443 2.777 4.426 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.767 2.467 3.279 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.716 0.357 0.091 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.327 1.170 1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.569 2.123 0.254 1.00 0.00 H new ATOM 185 N CYS A 15 -6.668 4.369 3.133 1.00 0.00 N ATOM 186 CA CYS A 15 -5.940 5.056 4.212 1.00 0.00 C ATOM 187 C CYS A 15 -4.654 5.788 3.772 1.00 0.00 C ATOM 188 O CYS A 15 -3.931 6.354 4.595 1.00 0.00 O ATOM 189 CB CYS A 15 -5.708 4.090 5.375 1.00 0.00 C ATOM 190 SG CYS A 15 -4.463 2.838 5.019 1.00 0.00 S ATOM 0 H CYS A 15 -6.055 3.821 2.529 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.580 5.871 4.549 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.403 4.657 6.255 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.648 3.598 5.623 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.768 1.735 5.636 1.00 0.00 H new ATOM 195 N GLU A 16 -4.404 5.826 2.462 1.00 0.00 N ATOM 196 CA GLU A 16 -3.360 6.629 1.807 1.00 0.00 C ATOM 197 C GLU A 16 -1.901 6.215 2.102 1.00 0.00 C ATOM 198 O GLU A 16 -0.953 6.885 1.674 1.00 0.00 O ATOM 199 CB GLU A 16 -3.654 8.120 2.054 1.00 0.00 C ATOM 200 CG GLU A 16 -3.360 8.975 0.817 1.00 0.00 C ATOM 201 CD GLU A 16 -3.580 10.471 1.110 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.730 10.959 0.983 1.00 0.00 O ATOM 203 OE2 GLU A 16 -2.601 11.174 1.461 1.00 0.00 O ATOM 0 H GLU A 16 -4.945 5.275 1.796 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.419 6.422 0.738 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.699 8.241 2.339 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.053 8.474 2.891 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.331 8.812 0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.005 8.664 -0.005 1.00 0.00 H new ATOM 210 N ARG A 17 -1.702 5.082 2.789 1.00 0.00 N ATOM 211 CA ARG A 17 -0.393 4.429 2.964 1.00 0.00 C ATOM 212 C ARG A 17 0.199 3.980 1.628 1.00 0.00 C ATOM 213 O ARG A 17 -0.528 3.712 0.670 1.00 0.00 O ATOM 214 CB ARG A 17 -0.517 3.241 3.933 1.00 0.00 C ATOM 215 CG ARG A 17 -0.106 3.663 5.347 1.00 0.00 C ATOM 216 CD ARG A 17 -0.445 2.574 6.365 1.00 0.00 C ATOM 217 NE ARG A 17 -1.872 2.642 6.734 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.429 2.489 7.919 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.750 2.173 8.986 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.713 2.650 8.027 1.00 0.00 N ATOM 0 H ARG A 17 -2.462 4.581 3.250 1.00 0.00 H new ATOM 0 HA ARG A 17 0.292 5.162 3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.543 2.874 3.940 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.113 2.419 3.594 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.964 3.869 5.372 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.615 4.589 5.616 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.217 1.593 5.948 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.173 2.693 7.255 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.516 2.834 5.967 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.741 2.033 8.926 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.227 2.066 9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.268 2.890 7.205 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.167 2.537 8.934 1.00 0.00 H new ATOM 234 N LYS A 18 1.530 3.904 1.569 1.00 0.00 N ATOM 235 CA LYS A 18 2.292 3.630 0.339 1.00 0.00 C ATOM 236 C LYS A 18 3.408 2.610 0.554 1.00 0.00 C ATOM 237 O LYS A 18 3.942 2.480 1.657 1.00 0.00 O ATOM 238 CB LYS A 18 2.821 4.938 -0.266 1.00 0.00 C ATOM 239 CG LYS A 18 1.703 5.781 -0.905 1.00 0.00 C ATOM 240 CD LYS A 18 2.177 7.187 -1.292 1.00 0.00 C ATOM 241 CE LYS A 18 2.399 8.082 -0.063 1.00 0.00 C ATOM 242 NZ LYS A 18 1.120 8.533 0.555 1.00 0.00 N ATOM 0 H LYS A 18 2.124 4.033 2.388 1.00 0.00 H new ATOM 0 HA LYS A 18 1.606 3.175 -0.376 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.314 5.522 0.511 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.575 4.708 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.329 5.270 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.869 5.861 -0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.106 7.113 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.440 7.650 -1.948 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.984 7.537 0.678 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.985 8.954 -0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.325 9.161 1.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.556 9.048 -0.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.585 7.706 0.889 1.00 0.00 H new ATOM 256 N PHE A 19 3.747 1.894 -0.518 1.00 0.00 N ATOM 257 CA PHE A 19 4.599 0.702 -0.494 1.00 0.00 C ATOM 258 C PHE A 19 5.545 0.590 -1.696 1.00 0.00 C ATOM 259 O PHE A 19 5.342 1.211 -2.745 1.00 0.00 O ATOM 260 CB PHE A 19 3.695 -0.535 -0.444 1.00 0.00 C ATOM 261 CG PHE A 19 2.715 -0.536 0.718 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.104 -1.034 1.975 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.435 0.032 0.562 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.226 -0.955 3.070 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.558 0.119 1.659 1.00 0.00 C ATOM 266 CZ PHE A 19 0.958 -0.368 2.914 1.00 0.00 C ATOM 0 H PHE A 19 3.427 2.134 -1.456 1.00 0.00 H new ATOM 0 HA PHE A 19 5.236 0.778 0.387 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.136 -0.602 -1.378 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.319 -1.426 -0.381 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.080 -1.478 2.099 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.126 0.402 -0.404 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.526 -1.345 4.031 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.420 0.559 1.536 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.291 -0.292 3.760 1.00 0.00 H new ATOM 276 N LYS A 20 6.585 -0.236 -1.537 1.00 0.00 N ATOM 277 CA LYS A 20 7.659 -0.430 -2.521 1.00 0.00 C ATOM 278 C LYS A 20 7.267 -1.366 -3.667 1.00 0.00 C ATOM 279 O LYS A 20 7.530 -1.054 -4.828 1.00 0.00 O ATOM 280 CB LYS A 20 8.903 -0.928 -1.771 1.00 0.00 C ATOM 281 CG LYS A 20 10.158 -0.831 -2.643 1.00 0.00 C ATOM 282 CD LYS A 20 11.431 -1.093 -1.828 1.00 0.00 C ATOM 283 CE LYS A 20 12.648 -0.753 -2.694 1.00 0.00 C ATOM 284 NZ LYS A 20 13.922 -0.947 -1.954 1.00 0.00 N ATOM 0 H LYS A 20 6.707 -0.804 -0.698 1.00 0.00 H new ATOM 0 HA LYS A 20 7.869 0.523 -3.006 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.042 -0.340 -0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.753 -1.962 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.092 -1.551 -3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.212 0.159 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.431 -0.487 -0.922 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.470 -2.136 -1.514 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.646 -1.380 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.577 0.281 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.723 -0.707 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.934 -0.330 -1.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.002 -1.940 -1.654 1.00 0.00 H new ATOM 298 N ASN A 21 6.611 -2.479 -3.340 1.00 0.00 N ATOM 299 CA ASN A 21 6.075 -3.447 -4.306 1.00 0.00 C ATOM 300 C ASN A 21 4.541 -3.426 -4.348 1.00 0.00 C ATOM 301 O ASN A 21 3.877 -3.033 -3.385 1.00 0.00 O ATOM 302 CB ASN A 21 6.565 -4.873 -3.991 1.00 0.00 C ATOM 303 CG ASN A 21 8.073 -5.011 -3.949 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.742 -5.164 -4.961 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.644 -4.977 -2.771 1.00 0.00 N ATOM 0 H ASN A 21 6.431 -2.742 -2.371 1.00 0.00 H new ATOM 0 HA ASN A 21 6.447 -3.150 -5.287 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.155 -5.183 -3.030 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.169 -5.557 -4.742 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.656 -5.079 -2.692 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.077 -4.849 -1.933 1.00 0.00 H new ATOM 312 N GLU A 22 3.981 -3.948 -5.440 1.00 0.00 N ATOM 313 CA GLU A 22 2.539 -4.172 -5.578 1.00 0.00 C ATOM 314 C GLU A 22 2.052 -5.173 -4.521 1.00 0.00 C ATOM 315 O GLU A 22 1.028 -4.952 -3.883 1.00 0.00 O ATOM 316 CB GLU A 22 2.240 -4.680 -6.998 1.00 0.00 C ATOM 317 CG GLU A 22 0.750 -4.605 -7.344 1.00 0.00 C ATOM 318 CD GLU A 22 0.495 -5.038 -8.801 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.578 -6.255 -9.104 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.206 -4.168 -9.660 1.00 0.00 O ATOM 0 H GLU A 22 4.518 -4.230 -6.260 1.00 0.00 H new ATOM 0 HA GLU A 22 2.006 -3.235 -5.419 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.807 -4.091 -7.719 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.580 -5.711 -7.091 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.184 -5.245 -6.667 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.390 -3.587 -7.196 1.00 0.00 H new ATOM 327 N LEU A 23 2.851 -6.219 -4.267 1.00 0.00 N ATOM 328 CA LEU A 23 2.613 -7.231 -3.237 1.00 0.00 C ATOM 329 C LEU A 23 2.494 -6.611 -1.838 1.00 0.00 C ATOM 330 O LEU A 23 1.524 -6.885 -1.134 1.00 0.00 O ATOM 331 CB LEU A 23 3.752 -8.267 -3.310 1.00 0.00 C ATOM 332 CG LEU A 23 3.744 -9.311 -2.178 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.474 -10.162 -2.163 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.951 -10.237 -2.324 1.00 0.00 C ATOM 0 H LEU A 23 3.709 -6.386 -4.793 1.00 0.00 H new ATOM 0 HA LEU A 23 1.658 -7.722 -3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.691 -8.787 -4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.706 -7.740 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 23 3.785 -8.757 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.526 -10.879 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.606 -9.517 -2.026 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.383 -10.697 -3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.943 -10.975 -1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.904 -10.747 -3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.868 -9.651 -2.268 1.00 0.00 H new ATOM 346 N ASP A 24 3.450 -5.760 -1.442 1.00 0.00 N ATOM 347 CA ASP A 24 3.463 -5.108 -0.121 1.00 0.00 C ATOM 348 C ASP A 24 2.189 -4.286 0.157 1.00 0.00 C ATOM 349 O ASP A 24 1.682 -4.287 1.281 1.00 0.00 O ATOM 350 CB ASP A 24 4.704 -4.211 0.002 1.00 0.00 C ATOM 351 CG ASP A 24 6.041 -4.961 0.015 1.00 0.00 C ATOM 352 OD1 ASP A 24 6.147 -6.036 0.652 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.996 -4.449 -0.610 1.00 0.00 O ATOM 0 H ASP A 24 4.242 -5.502 -2.031 1.00 0.00 H new ATOM 0 HA ASP A 24 3.495 -5.901 0.627 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.708 -3.504 -0.828 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.623 -3.626 0.918 1.00 0.00 H new ATOM 358 N ARG A 25 1.639 -3.644 -0.881 1.00 0.00 N ATOM 359 CA ARG A 25 0.373 -2.893 -0.823 1.00 0.00 C ATOM 360 C ARG A 25 -0.836 -3.821 -0.862 1.00 0.00 C ATOM 361 O ARG A 25 -1.765 -3.658 -0.078 1.00 0.00 O ATOM 362 CB ARG A 25 0.368 -1.858 -1.961 1.00 0.00 C ATOM 363 CG ARG A 25 -0.732 -0.776 -1.877 1.00 0.00 C ATOM 364 CD ARG A 25 -2.111 -1.206 -2.352 1.00 0.00 C ATOM 365 NE ARG A 25 -2.016 -1.899 -3.635 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.497 -1.537 -4.807 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.992 -0.352 -5.033 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.468 -2.396 -5.778 1.00 0.00 N ATOM 0 H ARG A 25 2.069 -3.630 -1.806 1.00 0.00 H new ATOM 0 HA ARG A 25 0.298 -2.366 0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.339 -1.363 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.260 -2.387 -2.908 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.811 -0.443 -0.842 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.416 0.085 -2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.570 -1.861 -1.611 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.757 -0.334 -2.450 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.508 -2.783 -3.621 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.018 0.341 -4.285 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.353 -0.118 -5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.079 -3.326 -5.624 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.834 -2.141 -6.695 1.00 0.00 H new ATOM 382 N ASP A 26 -0.821 -4.822 -1.734 1.00 0.00 N ATOM 383 CA ASP A 26 -1.927 -5.763 -1.920 1.00 0.00 C ATOM 384 C ASP A 26 -2.239 -6.563 -0.643 1.00 0.00 C ATOM 385 O ASP A 26 -3.415 -6.720 -0.303 1.00 0.00 O ATOM 386 CB ASP A 26 -1.613 -6.708 -3.090 1.00 0.00 C ATOM 387 CG ASP A 26 -1.990 -6.133 -4.473 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.078 -4.891 -4.642 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.230 -6.944 -5.399 1.00 0.00 O ATOM 0 H ASP A 26 -0.026 -5.009 -2.345 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.820 -5.182 -2.150 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.548 -6.941 -3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.146 -7.647 -2.940 1.00 0.00 H new ATOM 394 N ARG A 27 -1.220 -7.002 0.115 1.00 0.00 N ATOM 395 CA ARG A 27 -1.446 -7.648 1.424 1.00 0.00 C ATOM 396 C ARG A 27 -1.880 -6.680 2.530 1.00 0.00 C ATOM 397 O ARG A 27 -2.550 -7.101 3.468 1.00 0.00 O ATOM 398 CB ARG A 27 -0.266 -8.530 1.853 1.00 0.00 C ATOM 399 CG ARG A 27 1.031 -7.765 2.147 1.00 0.00 C ATOM 400 CD ARG A 27 1.976 -8.616 3.015 1.00 0.00 C ATOM 401 NE ARG A 27 3.147 -7.836 3.458 1.00 0.00 N ATOM 402 CZ ARG A 27 4.207 -7.529 2.737 1.00 0.00 C ATOM 403 NH1 ARG A 27 4.437 -8.036 1.563 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.077 -6.660 3.153 1.00 0.00 N ATOM 0 H ARG A 27 -0.238 -6.923 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.300 -8.308 1.270 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.552 -9.089 2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.071 -9.260 1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.525 -7.503 1.211 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.801 -6.831 2.659 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.436 -8.990 3.885 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.309 -9.485 2.448 1.00 0.00 H new ATOM 0 HE ARG A 27 3.135 -7.500 4.421 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.781 -8.705 1.159 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.273 -7.765 1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.947 -6.200 4.054 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.890 -6.437 2.579 1.00 0.00 H new ATOM 418 N HIS A 28 -1.568 -5.388 2.414 1.00 0.00 N ATOM 419 CA HIS A 28 -2.116 -4.355 3.296 1.00 0.00 C ATOM 420 C HIS A 28 -3.619 -4.120 3.049 1.00 0.00 C ATOM 421 O HIS A 28 -4.353 -3.921 4.012 1.00 0.00 O ATOM 422 CB HIS A 28 -1.278 -3.073 3.165 1.00 0.00 C ATOM 423 CG HIS A 28 -1.973 -1.867 3.729 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.024 -1.507 5.053 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.761 -0.992 3.033 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.827 -0.442 5.164 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.322 -0.087 3.953 1.00 0.00 N ATOM 0 H HIS A 28 -0.928 -5.028 1.706 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.048 -4.698 4.329 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.326 -3.212 3.678 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.051 -2.898 2.113 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.924 -0.995 1.965 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.050 0.065 6.091 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.967 0.677 3.751 1.00 0.00 H new ATOM 435 N MET A 29 -4.136 -4.226 1.818 1.00 0.00 N ATOM 436 CA MET A 29 -5.584 -4.088 1.561 1.00 0.00 C ATOM 437 C MET A 29 -6.442 -5.116 2.325 1.00 0.00 C ATOM 438 O MET A 29 -7.612 -4.855 2.608 1.00 0.00 O ATOM 439 CB MET A 29 -5.897 -4.166 0.059 1.00 0.00 C ATOM 440 CG MET A 29 -5.071 -3.219 -0.820 1.00 0.00 C ATOM 441 SD MET A 29 -4.989 -1.486 -0.288 1.00 0.00 S ATOM 442 CE MET A 29 -6.675 -0.951 -0.668 1.00 0.00 C ATOM 0 H MET A 29 -3.578 -4.406 0.983 1.00 0.00 H new ATOM 0 HA MET A 29 -5.852 -3.100 1.936 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.733 -5.189 -0.279 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.954 -3.947 -0.089 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.054 -3.607 -0.877 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.480 -3.247 -1.830 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.700 0.135 -0.760 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.997 -1.402 -1.606 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.345 -1.263 0.133 1.00 0.00 H new ATOM 452 N LEU A 30 -5.858 -6.248 2.740 1.00 0.00 N ATOM 453 CA LEU A 30 -6.509 -7.266 3.576 1.00 0.00 C ATOM 454 C LEU A 30 -6.941 -6.737 4.958 1.00 0.00 C ATOM 455 O LEU A 30 -7.897 -7.259 5.534 1.00 0.00 O ATOM 456 CB LEU A 30 -5.562 -8.464 3.766 1.00 0.00 C ATOM 457 CG LEU A 30 -5.041 -9.127 2.475 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.079 -10.263 2.826 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.162 -9.703 1.610 1.00 0.00 C ATOM 0 H LEU A 30 -4.896 -6.487 2.498 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.416 -7.566 3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.705 -8.134 4.353 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.080 -9.221 4.356 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.539 -8.344 1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.715 -10.727 1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.236 -9.865 3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.600 -11.008 3.428 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.735 -10.156 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.706 -10.459 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.845 -8.905 1.321 1.00 0.00 H new ATOM 471 N VAL A 31 -6.285 -5.690 5.483 1.00 0.00 N ATOM 472 CA VAL A 31 -6.672 -5.047 6.760 1.00 0.00 C ATOM 473 C VAL A 31 -7.987 -4.261 6.642 1.00 0.00 C ATOM 474 O VAL A 31 -8.692 -4.073 7.634 1.00 0.00 O ATOM 475 CB VAL A 31 -5.551 -4.166 7.362 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.168 -4.821 7.291 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.489 -2.729 6.825 1.00 0.00 C ATOM 0 H VAL A 31 -5.472 -5.262 5.039 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.837 -5.868 7.458 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.843 -4.085 8.409 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.426 -4.153 7.729 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.182 -5.761 7.843 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.911 -5.016 6.250 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.671 -2.195 7.309 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.322 -2.750 5.748 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.430 -2.221 7.036 1.00 0.00 H new