USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 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 -154:sc= 2.28 USER MOD Set 1.2: A 13 HIS : no HD1:sc=-0.00673 X(o=4.5,f=4.5) USER MOD Set 1.3: A 15 CYS SG : rot 54:sc= 2.12 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.123 K(o=4.5,f=0.86) USER MOD Set 1.5: A 29 MET CE :methyl -159:sc= 0 (180deg=-0.635) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.18 K(o=1.2,f=-0.0033) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.290 3.074 -4.652 1.00 0.00 N ATOM 88 CA LEU A 9 5.730 3.041 -6.011 1.00 0.00 C ATOM 89 C LEU A 9 4.211 2.796 -6.053 1.00 0.00 C ATOM 90 O LEU A 9 3.568 3.096 -7.060 1.00 0.00 O ATOM 91 CB LEU A 9 6.478 1.958 -6.812 1.00 0.00 C ATOM 92 CG LEU A 9 7.809 2.417 -7.430 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.900 2.748 -6.408 1.00 0.00 C ATOM 94 CD2 LEU A 9 8.347 1.318 -8.347 1.00 0.00 C ATOM 0 HA LEU A 9 5.872 4.027 -6.454 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.672 1.110 -6.156 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.827 1.602 -7.610 1.00 0.00 H new ATOM 0 HG LEU A 9 7.581 3.336 -7.969 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.804 3.063 -6.930 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.557 3.553 -5.758 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.117 1.864 -5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.291 1.641 -8.787 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.508 0.408 -7.769 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.626 1.121 -9.140 1.00 0.00 H new ATOM 106 N TYR A 10 3.644 2.259 -4.971 1.00 0.00 N ATOM 107 CA TYR A 10 2.254 1.788 -4.883 1.00 0.00 C ATOM 108 C TYR A 10 1.526 2.428 -3.705 1.00 0.00 C ATOM 109 O TYR A 10 2.149 2.737 -2.689 1.00 0.00 O ATOM 110 CB TYR A 10 2.231 0.255 -4.778 1.00 0.00 C ATOM 111 CG TYR A 10 2.920 -0.420 -5.949 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.312 -0.625 -5.922 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.181 -0.765 -7.097 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.972 -1.155 -7.047 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.834 -1.304 -8.221 1.00 0.00 C ATOM 116 CZ TYR A 10 4.234 -1.495 -8.201 1.00 0.00 C ATOM 117 OH TYR A 10 4.879 -2.015 -9.281 1.00 0.00 O ATOM 0 H TYR A 10 4.156 2.134 -4.098 1.00 0.00 H new ATOM 0 HA TYR A 10 1.728 2.087 -5.789 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.717 -0.049 -3.851 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.197 -0.086 -4.723 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.876 -0.375 -5.035 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.112 -0.616 -7.115 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.042 -1.301 -7.027 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.265 -1.572 -9.099 1.00 0.00 H new ATOM 0 HH TYR A 10 4.231 -2.197 -9.993 1.00 0.00 H new ATOM 127 N ASP A 11 0.211 2.616 -3.824 1.00 0.00 N ATOM 128 CA ASP A 11 -0.608 3.353 -2.858 1.00 0.00 C ATOM 129 C ASP A 11 -1.930 2.655 -2.505 1.00 0.00 C ATOM 130 O ASP A 11 -2.572 2.023 -3.352 1.00 0.00 O ATOM 131 CB ASP A 11 -0.845 4.787 -3.357 1.00 0.00 C ATOM 132 CG ASP A 11 -1.806 4.868 -4.559 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.392 4.535 -5.695 1.00 0.00 O ATOM 134 OD2 ASP A 11 -2.966 5.309 -4.377 1.00 0.00 O ATOM 0 H ASP A 11 -0.327 2.253 -4.611 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.044 3.383 -1.926 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.247 5.386 -2.540 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.111 5.229 -3.636 1.00 0.00 H new ATOM 139 N CYS A 12 -2.327 2.791 -1.239 1.00 0.00 N ATOM 140 CA CYS A 12 -3.621 2.389 -0.696 1.00 0.00 C ATOM 141 C CYS A 12 -4.685 3.465 -0.985 1.00 0.00 C ATOM 142 O CYS A 12 -4.490 4.648 -0.691 1.00 0.00 O ATOM 143 CB CYS A 12 -3.442 2.142 0.806 1.00 0.00 C ATOM 144 SG CYS A 12 -5.038 1.722 1.569 1.00 0.00 S ATOM 0 H CYS A 12 -1.722 3.206 -0.530 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.973 1.473 -1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.730 1.332 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.026 3.031 1.281 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.019 2.055 2.826 1.00 0.00 H new ATOM 149 N HIS A 13 -5.832 3.044 -1.524 1.00 0.00 N ATOM 150 CA HIS A 13 -6.975 3.921 -1.799 1.00 0.00 C ATOM 151 C HIS A 13 -7.971 4.033 -0.625 1.00 0.00 C ATOM 152 O HIS A 13 -8.981 4.733 -0.743 1.00 0.00 O ATOM 153 CB HIS A 13 -7.635 3.518 -3.127 1.00 0.00 C ATOM 154 CG HIS A 13 -8.260 2.144 -3.150 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.725 1.013 -3.726 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.510 1.814 -2.699 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.632 0.025 -3.627 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.738 0.466 -3.002 1.00 0.00 N ATOM 0 H HIS A 13 -5.996 2.072 -1.785 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.594 4.937 -1.907 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.404 4.252 -3.368 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.885 3.571 -3.916 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.199 2.477 -2.197 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.492 -0.980 -3.997 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.577 -0.074 -2.791 1.00 0.00 H new ATOM 166 N ILE A 14 -7.698 3.374 0.510 1.00 0.00 N ATOM 167 CA ILE A 14 -8.534 3.419 1.726 1.00 0.00 C ATOM 168 C ILE A 14 -7.946 4.376 2.775 1.00 0.00 C ATOM 169 O ILE A 14 -8.683 5.174 3.358 1.00 0.00 O ATOM 170 CB ILE A 14 -8.716 2.010 2.330 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.129 0.934 1.304 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.708 2.041 3.507 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.509 1.112 0.675 1.00 0.00 C ATOM 0 H ILE A 14 -6.874 2.782 0.614 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.513 3.797 1.431 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.730 1.718 2.692 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.386 0.915 0.506 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.096 -0.040 1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.819 1.037 3.916 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.332 2.708 4.282 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.676 2.400 3.158 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.695 0.301 -0.029 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.269 1.096 1.456 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.549 2.066 0.149 1.00 0.00 H new ATOM 185 N CYS A 15 -6.627 4.299 3.006 1.00 0.00 N ATOM 186 CA CYS A 15 -5.913 5.023 4.070 1.00 0.00 C ATOM 187 C CYS A 15 -4.667 5.803 3.627 1.00 0.00 C ATOM 188 O CYS A 15 -3.920 6.321 4.462 1.00 0.00 O ATOM 189 CB CYS A 15 -5.622 4.089 5.239 1.00 0.00 C ATOM 190 SG CYS A 15 -4.357 2.848 4.875 1.00 0.00 S ATOM 0 H CYS A 15 -6.009 3.715 2.442 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.595 5.810 4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.302 4.682 6.096 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.543 3.583 5.527 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.282 3.438 4.443 1.00 0.00 H new ATOM 195 N GLU A 16 -4.467 5.929 2.313 1.00 0.00 N ATOM 196 CA GLU A 16 -3.465 6.812 1.698 1.00 0.00 C ATOM 197 C GLU A 16 -1.992 6.471 2.029 1.00 0.00 C ATOM 198 O GLU A 16 -1.079 7.244 1.712 1.00 0.00 O ATOM 199 CB GLU A 16 -3.870 8.273 1.988 1.00 0.00 C ATOM 200 CG GLU A 16 -5.051 8.722 1.120 1.00 0.00 C ATOM 201 CD GLU A 16 -5.427 10.187 1.421 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.880 11.108 0.763 1.00 0.00 O ATOM 203 OE2 GLU A 16 -6.278 10.434 2.311 1.00 0.00 O ATOM 0 H GLU A 16 -5.011 5.407 1.626 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.475 6.647 0.621 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.134 8.374 3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.018 8.928 1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.794 8.617 0.066 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.910 8.076 1.304 1.00 0.00 H new ATOM 210 N ARG A 17 -1.740 5.293 2.616 1.00 0.00 N ATOM 211 CA ARG A 17 -0.401 4.704 2.806 1.00 0.00 C ATOM 212 C ARG A 17 0.219 4.256 1.484 1.00 0.00 C ATOM 213 O ARG A 17 -0.468 4.122 0.469 1.00 0.00 O ATOM 214 CB ARG A 17 -0.474 3.530 3.797 1.00 0.00 C ATOM 215 CG ARG A 17 -0.665 4.031 5.231 1.00 0.00 C ATOM 216 CD ARG A 17 -0.802 2.840 6.180 1.00 0.00 C ATOM 217 NE ARG A 17 -0.956 3.269 7.582 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.063 3.647 8.201 1.00 0.00 C ATOM 219 NH1 ARG A 17 -3.227 3.700 7.619 1.00 0.00 N ATOM 220 NH2 ARG A 17 -2.018 3.989 9.457 1.00 0.00 N ATOM 0 H ARG A 17 -2.485 4.702 2.985 1.00 0.00 H new ATOM 0 HA ARG A 17 0.246 5.478 3.218 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.299 2.872 3.526 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.440 2.939 3.734 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.183 4.648 5.527 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.553 4.660 5.291 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.664 2.240 5.887 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.077 2.201 6.090 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.105 3.275 8.144 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.318 3.442 6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.048 3.999 8.146 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.131 3.965 9.961 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.869 4.281 9.937 1.00 0.00 H new ATOM 234 N LYS A 18 1.529 4.011 1.513 1.00 0.00 N ATOM 235 CA LYS A 18 2.332 3.641 0.333 1.00 0.00 C ATOM 236 C LYS A 18 3.392 2.566 0.600 1.00 0.00 C ATOM 237 O LYS A 18 3.867 2.417 1.727 1.00 0.00 O ATOM 238 CB LYS A 18 2.988 4.881 -0.289 1.00 0.00 C ATOM 239 CG LYS A 18 2.010 5.842 -0.981 1.00 0.00 C ATOM 240 CD LYS A 18 2.736 6.881 -1.852 1.00 0.00 C ATOM 241 CE LYS A 18 3.463 6.252 -3.051 1.00 0.00 C ATOM 242 NZ LYS A 18 4.256 7.255 -3.808 1.00 0.00 N ATOM 0 H LYS A 18 2.078 4.063 2.371 1.00 0.00 H new ATOM 0 HA LYS A 18 1.624 3.200 -0.369 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.520 5.425 0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.733 4.556 -1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.319 5.271 -1.600 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.413 6.355 -0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.014 7.613 -2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.457 7.422 -1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.122 5.458 -2.700 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.733 5.790 -3.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.730 6.790 -4.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.624 7.999 -4.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.970 7.678 -3.181 1.00 0.00 H new ATOM 256 N PHE A 19 3.767 1.843 -0.460 1.00 0.00 N ATOM 257 CA PHE A 19 4.601 0.633 -0.409 1.00 0.00 C ATOM 258 C PHE A 19 5.626 0.542 -1.549 1.00 0.00 C ATOM 259 O PHE A 19 5.467 1.161 -2.606 1.00 0.00 O ATOM 260 CB PHE A 19 3.684 -0.593 -0.451 1.00 0.00 C ATOM 261 CG PHE A 19 2.651 -0.601 0.661 1.00 0.00 C ATOM 262 CD1 PHE A 19 2.975 -1.149 1.916 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.406 0.029 0.475 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.063 -1.055 2.982 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.500 0.137 1.544 1.00 0.00 C ATOM 266 CZ PHE A 19 0.833 -0.402 2.798 1.00 0.00 C ATOM 0 H PHE A 19 3.490 2.090 -1.410 1.00 0.00 H new ATOM 0 HA PHE A 19 5.175 0.675 0.517 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.173 -0.625 -1.414 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.291 -1.496 -0.382 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.925 -1.642 2.060 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.146 0.431 -0.493 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.308 -1.485 3.942 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.449 0.633 1.402 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.141 -0.314 3.623 1.00 0.00 H new ATOM 276 N LYS A 20 6.667 -0.277 -1.345 1.00 0.00 N ATOM 277 CA LYS A 20 7.752 -0.504 -2.317 1.00 0.00 C ATOM 278 C LYS A 20 7.332 -1.365 -3.510 1.00 0.00 C ATOM 279 O LYS A 20 7.770 -1.108 -4.630 1.00 0.00 O ATOM 280 CB LYS A 20 8.961 -1.159 -1.620 1.00 0.00 C ATOM 281 CG LYS A 20 9.575 -0.286 -0.520 1.00 0.00 C ATOM 282 CD LYS A 20 10.821 -0.948 0.085 1.00 0.00 C ATOM 283 CE LYS A 20 11.414 -0.049 1.178 1.00 0.00 C ATOM 284 NZ LYS A 20 12.626 -0.657 1.787 1.00 0.00 N ATOM 0 H LYS A 20 6.783 -0.812 -0.484 1.00 0.00 H new ATOM 0 HA LYS A 20 8.018 0.478 -2.708 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.651 -2.110 -1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.724 -1.382 -2.366 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.841 0.688 -0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.837 -0.111 0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.560 -1.920 0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.563 -1.126 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.667 0.922 0.753 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.666 0.126 1.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.001 -0.023 2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.378 -1.573 2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.348 -0.801 1.053 1.00 0.00 H new ATOM 298 N ASN A 21 6.483 -2.367 -3.270 1.00 0.00 N ATOM 299 CA ASN A 21 5.999 -3.319 -4.274 1.00 0.00 C ATOM 300 C ASN A 21 4.469 -3.353 -4.330 1.00 0.00 C ATOM 301 O ASN A 21 3.782 -3.033 -3.358 1.00 0.00 O ATOM 302 CB ASN A 21 6.537 -4.733 -3.989 1.00 0.00 C ATOM 303 CG ASN A 21 8.042 -4.802 -3.822 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.804 -4.828 -4.778 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.508 -4.843 -2.597 1.00 0.00 N ATOM 0 H ASN A 21 6.101 -2.544 -2.341 1.00 0.00 H new ATOM 0 HA ASN A 21 6.370 -2.981 -5.242 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.064 -5.114 -3.084 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.242 -5.393 -4.805 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.514 -4.897 -2.435 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.865 -4.821 -1.806 1.00 0.00 H new ATOM 312 N GLU A 22 3.947 -3.837 -5.457 1.00 0.00 N ATOM 313 CA GLU A 22 2.512 -4.076 -5.650 1.00 0.00 C ATOM 314 C GLU A 22 2.004 -5.111 -4.639 1.00 0.00 C ATOM 315 O GLU A 22 0.944 -4.933 -4.048 1.00 0.00 O ATOM 316 CB GLU A 22 2.273 -4.556 -7.092 1.00 0.00 C ATOM 317 CG GLU A 22 0.801 -4.445 -7.504 1.00 0.00 C ATOM 318 CD GLU A 22 0.608 -4.848 -8.979 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.658 -6.063 -9.294 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.399 -3.957 -9.837 1.00 0.00 O ATOM 0 H GLU A 22 4.512 -4.077 -6.271 1.00 0.00 H new ATOM 0 HA GLU A 22 1.960 -3.150 -5.485 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.885 -3.967 -7.775 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.598 -5.592 -7.186 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.192 -5.085 -6.866 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.454 -3.423 -7.354 1.00 0.00 H new ATOM 327 N LEU A 23 2.818 -6.141 -4.371 1.00 0.00 N ATOM 328 CA LEU A 23 2.550 -7.195 -3.394 1.00 0.00 C ATOM 329 C LEU A 23 2.354 -6.634 -1.982 1.00 0.00 C ATOM 330 O LEU A 23 1.334 -6.924 -1.363 1.00 0.00 O ATOM 331 CB LEU A 23 3.702 -8.216 -3.451 1.00 0.00 C ATOM 332 CG LEU A 23 3.661 -9.296 -2.352 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.413 -10.175 -2.449 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.901 -10.182 -2.453 1.00 0.00 C ATOM 0 H LEU A 23 3.712 -6.264 -4.847 1.00 0.00 H new ATOM 0 HA LEU A 23 1.612 -7.690 -3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.687 -8.707 -4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.648 -7.680 -3.379 1.00 0.00 H new ATOM 0 HG LEU A 23 3.635 -8.779 -1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.430 -10.920 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.522 -9.555 -2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.396 -10.677 -3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.868 -10.944 -1.674 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.926 -10.663 -3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.795 -9.572 -2.326 1.00 0.00 H new ATOM 346 N ASP A 24 3.296 -5.827 -1.479 1.00 0.00 N ATOM 347 CA ASP A 24 3.234 -5.273 -0.115 1.00 0.00 C ATOM 348 C ASP A 24 1.970 -4.426 0.113 1.00 0.00 C ATOM 349 O ASP A 24 1.349 -4.504 1.176 1.00 0.00 O ATOM 350 CB ASP A 24 4.480 -4.426 0.166 1.00 0.00 C ATOM 351 CG ASP A 24 5.754 -5.267 0.306 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.830 -6.118 1.222 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.689 -5.052 -0.499 1.00 0.00 O ATOM 0 H ASP A 24 4.122 -5.538 -2.002 1.00 0.00 H new ATOM 0 HA ASP A 24 3.195 -6.117 0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.613 -3.706 -0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.326 -3.854 1.081 1.00 0.00 H new ATOM 358 N ARG A 25 1.551 -3.670 -0.910 1.00 0.00 N ATOM 359 CA ARG A 25 0.303 -2.891 -0.895 1.00 0.00 C ATOM 360 C ARG A 25 -0.919 -3.799 -0.984 1.00 0.00 C ATOM 361 O ARG A 25 -1.860 -3.637 -0.213 1.00 0.00 O ATOM 362 CB ARG A 25 0.362 -1.850 -2.022 1.00 0.00 C ATOM 363 CG ARG A 25 -0.715 -0.746 -1.963 1.00 0.00 C ATOM 364 CD ARG A 25 -2.090 -1.148 -2.476 1.00 0.00 C ATOM 365 NE ARG A 25 -1.971 -1.820 -3.768 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.414 -1.426 -4.944 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.871 -0.223 -5.163 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.383 -2.271 -5.929 1.00 0.00 N ATOM 0 H ARG A 25 2.074 -3.580 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 25 0.202 -2.363 0.053 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.344 -1.377 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.274 -2.368 -2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.814 -0.414 -0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.366 0.110 -2.541 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.575 -1.809 -1.758 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.722 -0.265 -2.574 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.479 -2.714 -3.758 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.896 0.459 -4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.203 0.035 -6.092 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.022 -3.213 -5.781 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.720 -1.993 -6.851 1.00 0.00 H new ATOM 382 N ASP A 26 -0.899 -4.783 -1.877 1.00 0.00 N ATOM 383 CA ASP A 26 -2.009 -5.715 -2.090 1.00 0.00 C ATOM 384 C ASP A 26 -2.331 -6.540 -0.830 1.00 0.00 C ATOM 385 O ASP A 26 -3.505 -6.702 -0.491 1.00 0.00 O ATOM 386 CB ASP A 26 -1.696 -6.640 -3.280 1.00 0.00 C ATOM 387 CG ASP A 26 -2.016 -6.025 -4.658 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.131 -4.782 -4.792 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.190 -6.808 -5.623 1.00 0.00 O ATOM 0 H ASP A 26 -0.099 -4.961 -2.485 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.897 -5.124 -2.315 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.640 -6.908 -3.250 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.262 -7.564 -3.166 1.00 0.00 H new ATOM 394 N ARG A 27 -1.312 -6.999 -0.081 1.00 0.00 N ATOM 395 CA ARG A 27 -1.512 -7.678 1.215 1.00 0.00 C ATOM 396 C ARG A 27 -1.920 -6.741 2.356 1.00 0.00 C ATOM 397 O ARG A 27 -2.574 -7.184 3.296 1.00 0.00 O ATOM 398 CB ARG A 27 -0.339 -8.589 1.575 1.00 0.00 C ATOM 399 CG ARG A 27 0.979 -7.860 1.859 1.00 0.00 C ATOM 400 CD ARG A 27 1.954 -8.786 2.583 1.00 0.00 C ATOM 401 NE ARG A 27 2.394 -9.919 1.744 1.00 0.00 N ATOM 402 CZ ARG A 27 3.274 -10.847 2.082 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.902 -10.824 3.225 1.00 0.00 N ATOM 404 NH2 ARG A 27 3.545 -11.831 1.273 1.00 0.00 N ATOM 0 H ARG A 27 -0.333 -6.911 -0.353 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.378 -8.325 1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.609 -9.176 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.180 -9.293 0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.421 -7.516 0.924 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.789 -6.975 2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.826 -8.213 2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.481 -9.171 3.486 1.00 0.00 H new ATOM 0 HE ARG A 27 1.980 -9.993 0.815 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.721 -10.073 3.892 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.574 -11.557 3.452 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.077 -11.891 0.369 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.225 -12.541 1.544 1.00 0.00 H new ATOM 418 N HIS A 28 -1.613 -5.447 2.263 1.00 0.00 N ATOM 419 CA HIS A 28 -2.143 -4.432 3.175 1.00 0.00 C ATOM 420 C HIS A 28 -3.646 -4.176 2.953 1.00 0.00 C ATOM 421 O HIS A 28 -4.357 -3.962 3.928 1.00 0.00 O ATOM 422 CB HIS A 28 -1.298 -3.155 3.057 1.00 0.00 C ATOM 423 CG HIS A 28 -1.976 -1.950 3.643 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.006 -1.596 4.970 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.733 -1.040 2.957 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.763 -0.499 5.093 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.249 -0.117 3.885 1.00 0.00 N ATOM 0 H HIS A 28 -0.987 -5.071 1.550 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.066 -4.801 4.198 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.343 -3.309 3.560 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.078 -2.967 2.006 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.904 -1.032 1.891 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.960 0.011 6.024 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.861 0.675 3.690 1.00 0.00 H new ATOM 435 N MET A 29 -4.187 -4.274 1.732 1.00 0.00 N ATOM 436 CA MET A 29 -5.637 -4.110 1.503 1.00 0.00 C ATOM 437 C MET A 29 -6.495 -5.105 2.310 1.00 0.00 C ATOM 438 O MET A 29 -7.641 -4.802 2.653 1.00 0.00 O ATOM 439 CB MET A 29 -5.984 -4.236 0.011 1.00 0.00 C ATOM 440 CG MET A 29 -5.174 -3.334 -0.927 1.00 0.00 C ATOM 441 SD MET A 29 -5.148 -1.563 -0.527 1.00 0.00 S ATOM 442 CE MET A 29 -6.871 -1.141 -0.885 1.00 0.00 C ATOM 0 H MET A 29 -3.649 -4.465 0.887 1.00 0.00 H new ATOM 0 HA MET A 29 -5.876 -3.106 1.853 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.839 -5.273 -0.293 1.00 0.00 H new ATOM 0 HB3 MET A 29 -7.043 -4.011 -0.119 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.146 -3.695 -0.943 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.569 -3.450 -1.936 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.954 -0.068 -1.058 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.200 -1.679 -1.774 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.498 -1.422 -0.039 1.00 0.00 H new ATOM 452 N LEU A 30 -5.931 -6.260 2.684 1.00 0.00 N ATOM 453 CA LEU A 30 -6.575 -7.276 3.528 1.00 0.00 C ATOM 454 C LEU A 30 -6.970 -6.756 4.925 1.00 0.00 C ATOM 455 O LEU A 30 -7.903 -7.282 5.533 1.00 0.00 O ATOM 456 CB LEU A 30 -5.628 -8.480 3.684 1.00 0.00 C ATOM 457 CG LEU A 30 -5.133 -9.128 2.376 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.197 -10.295 2.695 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.272 -9.655 1.505 1.00 0.00 C ATOM 0 H LEU A 30 -4.987 -6.522 2.400 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.499 -7.562 3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.759 -8.160 4.259 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.137 -9.243 4.273 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.615 -8.345 1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.851 -10.748 1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.340 -9.930 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.732 -11.040 3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.861 -10.100 0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.833 -10.409 2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.936 -8.833 1.237 1.00 0.00 H new ATOM 471 N VAL A 31 -6.300 -5.712 5.435 1.00 0.00 N ATOM 472 CA VAL A 31 -6.644 -5.082 6.730 1.00 0.00 C ATOM 473 C VAL A 31 -7.952 -4.280 6.668 1.00 0.00 C ATOM 474 O VAL A 31 -8.601 -4.063 7.691 1.00 0.00 O ATOM 475 CB VAL A 31 -5.497 -4.215 7.300 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.124 -4.888 7.188 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.435 -2.779 6.758 1.00 0.00 C ATOM 0 H VAL A 31 -5.505 -5.277 4.967 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.798 -5.912 7.420 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.755 -4.129 8.355 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.361 -4.230 7.605 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.133 -5.828 7.740 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.900 -5.085 6.140 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.598 -2.253 7.217 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.299 -2.804 5.677 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.364 -2.260 6.995 1.00 0.00 H new