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 13 HIS : no HD1:sc= 0 X(o=-0.0015,f=-0.14) USER MOD Set 1.2: A 29 MET CE :methyl -148:sc=-0.00151 (180deg=-0.151) USER MOD Set 2.1: A 12 CYS SG : rot -153:sc= 2.04 USER MOD Set 2.2: A 15 CYS SG : rot -140:sc= 3.09 USER MOD Set 2.3: A 28 HIS : no HD1:sc= 0.139 K(o=5.3,f=2.2) 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= 1.15 K(o=1.2,f=-8.7e-05) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 5.933 3.156 -4.877 1.00 0.00 N ATOM 88 CA LEU A 9 5.281 3.007 -6.187 1.00 0.00 C ATOM 89 C LEU A 9 3.784 2.655 -6.126 1.00 0.00 C ATOM 90 O LEU A 9 3.051 2.957 -7.071 1.00 0.00 O ATOM 91 CB LEU A 9 6.048 1.922 -6.965 1.00 0.00 C ATOM 92 CG LEU A 9 7.494 2.280 -7.364 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.137 1.081 -8.064 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.569 3.480 -8.311 1.00 0.00 C ATOM 0 HA LEU A 9 5.317 3.977 -6.683 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.072 1.016 -6.360 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.489 1.686 -7.870 1.00 0.00 H new ATOM 0 HG LEU A 9 8.020 2.540 -6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.159 1.331 -8.348 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.146 0.227 -7.387 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.564 0.830 -8.957 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.611 3.685 -8.557 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.018 3.258 -9.225 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.132 4.353 -7.827 1.00 0.00 H new ATOM 106 N TYR A 10 3.329 2.034 -5.036 1.00 0.00 N ATOM 107 CA TYR A 10 1.961 1.517 -4.873 1.00 0.00 C ATOM 108 C TYR A 10 1.271 2.144 -3.663 1.00 0.00 C ATOM 109 O TYR A 10 1.901 2.322 -2.621 1.00 0.00 O ATOM 110 CB TYR A 10 1.998 -0.015 -4.768 1.00 0.00 C ATOM 111 CG TYR A 10 2.622 -0.665 -5.989 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.019 -0.835 -6.060 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.813 -1.031 -7.080 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.612 -1.356 -7.227 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.400 -1.560 -8.246 1.00 0.00 C ATOM 116 CZ TYR A 10 3.802 -1.717 -8.325 1.00 0.00 C ATOM 117 OH TYR A 10 4.360 -2.229 -9.457 1.00 0.00 O ATOM 0 H TYR A 10 3.915 1.870 -4.217 1.00 0.00 H new ATOM 0 HA TYR A 10 1.374 1.792 -5.749 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.561 -0.302 -3.880 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.984 -0.392 -4.638 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.637 -0.565 -5.217 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.742 -0.906 -7.024 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.684 -1.479 -7.281 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.778 -1.846 -9.081 1.00 0.00 H new ATOM 0 HH TYR A 10 3.656 -2.423 -10.110 1.00 0.00 H new ATOM 127 N ASP A 11 -0.020 2.462 -3.778 1.00 0.00 N ATOM 128 CA ASP A 11 -0.776 3.215 -2.769 1.00 0.00 C ATOM 129 C ASP A 11 -2.107 2.557 -2.368 1.00 0.00 C ATOM 130 O ASP A 11 -2.790 1.930 -3.185 1.00 0.00 O ATOM 131 CB ASP A 11 -0.990 4.662 -3.244 1.00 0.00 C ATOM 132 CG ASP A 11 -1.994 4.780 -4.406 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.632 4.451 -5.563 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.137 5.240 -4.173 1.00 0.00 O ATOM 0 H ASP A 11 -0.581 2.200 -4.588 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.172 3.215 -1.862 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.342 5.264 -2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.033 5.080 -3.556 1.00 0.00 H new ATOM 139 N CYS A 12 -2.463 2.723 -1.094 1.00 0.00 N ATOM 140 CA CYS A 12 -3.761 2.392 -0.516 1.00 0.00 C ATOM 141 C CYS A 12 -4.752 3.547 -0.762 1.00 0.00 C ATOM 142 O CYS A 12 -4.496 4.691 -0.376 1.00 0.00 O ATOM 143 CB CYS A 12 -3.544 2.117 0.978 1.00 0.00 C ATOM 144 SG CYS A 12 -5.132 1.768 1.780 1.00 0.00 S ATOM 0 H CYS A 12 -1.820 3.112 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.193 1.506 -0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.869 1.271 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.070 2.978 1.450 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.066 2.099 3.036 1.00 0.00 H new ATOM 149 N HIS A 13 -5.903 3.249 -1.373 1.00 0.00 N ATOM 150 CA HIS A 13 -6.964 4.239 -1.611 1.00 0.00 C ATOM 151 C HIS A 13 -7.910 4.435 -0.406 1.00 0.00 C ATOM 152 O HIS A 13 -8.846 5.235 -0.483 1.00 0.00 O ATOM 153 CB HIS A 13 -7.714 3.901 -2.910 1.00 0.00 C ATOM 154 CG HIS A 13 -8.619 2.697 -2.832 1.00 0.00 C ATOM 155 ND1 HIS A 13 -9.894 2.668 -2.310 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.359 1.444 -3.320 1.00 0.00 C ATOM 157 CE1 HIS A 13 -10.387 1.427 -2.473 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.486 0.645 -3.091 1.00 0.00 N ATOM 0 H HIS A 13 -6.128 2.316 -1.717 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.484 5.210 -1.734 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.310 4.766 -3.203 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.982 3.736 -3.701 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.444 1.127 -3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.367 1.105 -2.153 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.600 -0.337 -3.343 1.00 0.00 H new ATOM 166 N ILE A 14 -7.684 3.710 0.697 1.00 0.00 N ATOM 167 CA ILE A 14 -8.550 3.700 1.888 1.00 0.00 C ATOM 168 C ILE A 14 -7.946 4.533 3.031 1.00 0.00 C ATOM 169 O ILE A 14 -8.660 5.314 3.665 1.00 0.00 O ATOM 170 CB ILE A 14 -8.835 2.247 2.340 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.413 1.354 1.221 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.839 2.236 3.504 1.00 0.00 C ATOM 173 CD1 ILE A 14 -8.368 0.607 0.390 1.00 0.00 C ATOM 0 H ILE A 14 -6.874 3.098 0.790 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.499 4.164 1.618 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.868 1.842 2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -10.088 0.625 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -10.011 1.974 0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.029 1.207 3.811 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.428 2.795 4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.773 2.698 3.183 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.869 0.007 -0.370 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.706 1.326 -0.093 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.784 -0.044 1.040 1.00 0.00 H new ATOM 185 N CYS A 15 -6.637 4.385 3.267 1.00 0.00 N ATOM 186 CA CYS A 15 -5.895 5.055 4.351 1.00 0.00 C ATOM 187 C CYS A 15 -4.614 5.797 3.916 1.00 0.00 C ATOM 188 O CYS A 15 -3.880 6.342 4.745 1.00 0.00 O ATOM 189 CB CYS A 15 -5.664 4.074 5.501 1.00 0.00 C ATOM 190 SG CYS A 15 -4.422 2.832 5.102 1.00 0.00 S ATOM 0 H CYS A 15 -6.046 3.781 2.696 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.528 5.870 4.702 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.352 4.625 6.388 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.603 3.579 5.747 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.797 1.678 5.568 1.00 0.00 H new ATOM 195 N GLU A 16 -4.383 5.875 2.605 1.00 0.00 N ATOM 196 CA GLU A 16 -3.361 6.715 1.964 1.00 0.00 C ATOM 197 C GLU A 16 -1.889 6.326 2.236 1.00 0.00 C ATOM 198 O GLU A 16 -0.966 7.074 1.902 1.00 0.00 O ATOM 199 CB GLU A 16 -3.690 8.194 2.239 1.00 0.00 C ATOM 200 CG GLU A 16 -3.484 9.064 0.996 1.00 0.00 C ATOM 201 CD GLU A 16 -3.800 10.542 1.294 1.00 0.00 C ATOM 202 OE1 GLU A 16 -2.884 11.295 1.708 1.00 0.00 O ATOM 203 OE2 GLU A 16 -4.966 10.969 1.107 1.00 0.00 O ATOM 0 H GLU A 16 -4.923 5.334 1.930 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.419 6.528 0.892 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.723 8.280 2.575 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.060 8.562 3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.454 8.972 0.650 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.124 8.708 0.189 1.00 0.00 H new ATOM 210 N ARG A 17 -1.654 5.134 2.802 1.00 0.00 N ATOM 211 CA ARG A 17 -0.322 4.513 2.929 1.00 0.00 C ATOM 212 C ARG A 17 0.259 4.099 1.577 1.00 0.00 C ATOM 213 O ARG A 17 -0.477 3.871 0.615 1.00 0.00 O ATOM 214 CB ARG A 17 -0.392 3.317 3.896 1.00 0.00 C ATOM 215 CG ARG A 17 -0.035 3.756 5.319 1.00 0.00 C ATOM 216 CD ARG A 17 -0.342 2.656 6.336 1.00 0.00 C ATOM 217 NE ARG A 17 -1.763 2.697 6.731 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.288 2.550 7.933 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.578 2.267 8.987 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.573 2.684 8.071 1.00 0.00 N ATOM 0 H ARG A 17 -2.400 4.559 3.194 1.00 0.00 H new ATOM 0 HA ARG A 17 0.357 5.261 3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.394 2.889 3.882 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.293 2.536 3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.023 4.013 5.367 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.594 4.656 5.575 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.106 1.682 5.909 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.289 2.780 7.216 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.428 2.861 5.975 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.568 2.149 8.905 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.032 2.164 9.895 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.153 2.898 7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.001 2.575 8.990 1.00 0.00 H new ATOM 234 N LYS A 18 1.590 3.993 1.515 1.00 0.00 N ATOM 235 CA LYS A 18 2.351 3.699 0.286 1.00 0.00 C ATOM 236 C LYS A 18 3.458 2.663 0.508 1.00 0.00 C ATOM 237 O LYS A 18 4.021 2.577 1.601 1.00 0.00 O ATOM 238 CB LYS A 18 2.914 4.992 -0.325 1.00 0.00 C ATOM 239 CG LYS A 18 1.829 6.003 -0.729 1.00 0.00 C ATOM 240 CD LYS A 18 2.392 7.202 -1.510 1.00 0.00 C ATOM 241 CE LYS A 18 3.308 8.077 -0.644 1.00 0.00 C ATOM 242 NZ LYS A 18 3.772 9.281 -1.384 1.00 0.00 N ATOM 0 H LYS A 18 2.186 4.111 2.334 1.00 0.00 H new ATOM 0 HA LYS A 18 1.652 3.254 -0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.587 5.461 0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.510 4.740 -1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.078 5.499 -1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.324 6.364 0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.948 6.841 -2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.568 7.806 -1.890 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.775 8.385 0.255 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.170 7.494 -0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.389 9.850 -0.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.302 8.986 -2.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.950 9.850 -1.672 1.00 0.00 H new ATOM 256 N PHE A 19 3.770 1.897 -0.539 1.00 0.00 N ATOM 257 CA PHE A 19 4.622 0.702 -0.491 1.00 0.00 C ATOM 258 C PHE A 19 5.587 0.593 -1.681 1.00 0.00 C ATOM 259 O PHE A 19 5.378 1.192 -2.743 1.00 0.00 O ATOM 260 CB PHE A 19 3.716 -0.536 -0.443 1.00 0.00 C ATOM 261 CG PHE A 19 2.728 -0.520 0.713 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.100 -1.031 1.970 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.464 0.079 0.551 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.216 -0.934 3.060 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.585 0.186 1.644 1.00 0.00 C ATOM 266 CZ PHE A 19 0.963 -0.317 2.902 1.00 0.00 C ATOM 0 H PHE A 19 3.425 2.097 -1.478 1.00 0.00 H new ATOM 0 HA PHE A 19 5.245 0.775 0.401 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.165 -0.610 -1.381 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.337 -1.428 -0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.065 -1.498 2.098 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.168 0.458 -0.416 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.501 -1.335 4.021 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.380 0.654 1.517 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.292 -0.229 3.744 1.00 0.00 H new ATOM 276 N LYS A 20 6.639 -0.216 -1.502 1.00 0.00 N ATOM 277 CA LYS A 20 7.696 -0.440 -2.503 1.00 0.00 C ATOM 278 C LYS A 20 7.249 -1.331 -3.665 1.00 0.00 C ATOM 279 O LYS A 20 7.604 -1.070 -4.813 1.00 0.00 O ATOM 280 CB LYS A 20 8.940 -1.057 -1.836 1.00 0.00 C ATOM 281 CG LYS A 20 9.502 -0.226 -0.673 1.00 0.00 C ATOM 282 CD LYS A 20 10.831 -0.804 -0.172 1.00 0.00 C ATOM 283 CE LYS A 20 11.375 0.050 0.980 1.00 0.00 C ATOM 284 NZ LYS A 20 12.670 -0.477 1.488 1.00 0.00 N ATOM 0 H LYS A 20 6.784 -0.744 -0.642 1.00 0.00 H new ATOM 0 HA LYS A 20 7.934 0.539 -2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.687 -2.052 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.718 -1.183 -2.589 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.649 0.804 -0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.781 -0.204 0.144 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.687 -1.831 0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.554 -0.833 -0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.507 1.077 0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.648 0.073 1.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.008 0.125 2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.538 -1.449 1.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.371 -0.476 0.720 1.00 0.00 H new ATOM 298 N ASN A 21 6.465 -2.366 -3.360 1.00 0.00 N ATOM 299 CA ASN A 21 5.975 -3.372 -4.307 1.00 0.00 C ATOM 300 C ASN A 21 4.444 -3.445 -4.313 1.00 0.00 C ATOM 301 O ASN A 21 3.781 -3.083 -3.339 1.00 0.00 O ATOM 302 CB ASN A 21 6.557 -4.757 -3.970 1.00 0.00 C ATOM 303 CG ASN A 21 8.065 -4.774 -3.824 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.816 -4.705 -4.788 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.547 -4.866 -2.608 1.00 0.00 N ATOM 0 H ASN A 21 6.140 -2.534 -2.408 1.00 0.00 H new ATOM 0 HA ASN A 21 6.306 -3.071 -5.301 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.109 -5.112 -3.042 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.270 -5.460 -4.752 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.556 -4.881 -2.459 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.913 -4.923 -1.811 1.00 0.00 H new ATOM 312 N GLU A 22 3.894 -4.005 -5.392 1.00 0.00 N ATOM 313 CA GLU A 22 2.456 -4.262 -5.522 1.00 0.00 C ATOM 314 C GLU A 22 1.995 -5.257 -4.451 1.00 0.00 C ATOM 315 O GLU A 22 0.972 -5.044 -3.803 1.00 0.00 O ATOM 316 CB GLU A 22 2.164 -4.799 -6.933 1.00 0.00 C ATOM 317 CG GLU A 22 0.668 -4.764 -7.270 1.00 0.00 C ATOM 318 CD GLU A 22 0.412 -5.230 -8.717 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.556 -6.442 -9.007 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.055 -4.389 -9.579 1.00 0.00 O ATOM 0 H GLU A 22 4.436 -4.295 -6.206 1.00 0.00 H new ATOM 0 HA GLU A 22 1.904 -3.334 -5.375 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.713 -4.208 -7.666 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.528 -5.823 -7.012 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.121 -5.404 -6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.286 -3.752 -7.138 1.00 0.00 H new ATOM 327 N LEU A 23 2.812 -6.287 -4.193 1.00 0.00 N ATOM 328 CA LEU A 23 2.600 -7.287 -3.148 1.00 0.00 C ATOM 329 C LEU A 23 2.456 -6.644 -1.766 1.00 0.00 C ATOM 330 O LEU A 23 1.473 -6.915 -1.084 1.00 0.00 O ATOM 331 CB LEU A 23 3.758 -8.301 -3.196 1.00 0.00 C ATOM 332 CG LEU A 23 3.818 -9.289 -2.012 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.564 -10.159 -1.899 1.00 0.00 C ATOM 334 CD2 LEU A 23 5.034 -10.200 -2.171 1.00 0.00 C ATOM 0 H LEU A 23 3.666 -6.449 -4.726 1.00 0.00 H new ATOM 0 HA LEU A 23 1.660 -7.808 -3.331 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.681 -8.872 -4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.699 -7.752 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 23 3.889 -8.691 -1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.664 -10.833 -1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.691 -9.522 -1.756 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.442 -10.742 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.077 -10.898 -1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.952 -10.756 -3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.941 -9.596 -2.187 1.00 0.00 H new ATOM 346 N ASP A 24 3.396 -5.782 -1.356 1.00 0.00 N ATOM 347 CA ASP A 24 3.397 -5.173 -0.017 1.00 0.00 C ATOM 348 C ASP A 24 2.172 -4.286 0.253 1.00 0.00 C ATOM 349 O ASP A 24 1.675 -4.240 1.381 1.00 0.00 O ATOM 350 CB ASP A 24 4.694 -4.383 0.196 1.00 0.00 C ATOM 351 CG ASP A 24 5.892 -5.316 0.388 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.888 -6.096 1.371 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.831 -5.257 -0.439 1.00 0.00 O ATOM 0 H ASP A 24 4.177 -5.487 -1.942 1.00 0.00 H new ATOM 0 HA ASP A 24 3.339 -5.991 0.701 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.871 -3.733 -0.661 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.590 -3.738 1.069 1.00 0.00 H new ATOM 358 N ARG A 25 1.638 -3.646 -0.793 1.00 0.00 N ATOM 359 CA ARG A 25 0.380 -2.890 -0.739 1.00 0.00 C ATOM 360 C ARG A 25 -0.826 -3.823 -0.740 1.00 0.00 C ATOM 361 O ARG A 25 -1.739 -3.646 0.060 1.00 0.00 O ATOM 362 CB ARG A 25 0.362 -1.880 -1.900 1.00 0.00 C ATOM 363 CG ARG A 25 -0.723 -0.784 -1.809 1.00 0.00 C ATOM 364 CD ARG A 25 -2.123 -1.214 -2.218 1.00 0.00 C ATOM 365 NE ARG A 25 -2.082 -1.922 -3.494 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.656 -1.593 -4.634 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.192 -0.422 -4.847 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.677 -2.469 -5.592 1.00 0.00 N ATOM 0 H ARG A 25 2.074 -3.638 -1.715 1.00 0.00 H new ATOM 0 HA ARG A 25 0.316 -2.334 0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.338 -1.398 -1.954 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.224 -2.427 -2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.759 -0.417 -0.783 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.421 0.055 -2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.552 -1.858 -1.450 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.770 -0.341 -2.299 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.538 -2.785 -3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.178 0.286 -4.113 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.625 -0.215 -5.747 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.255 -3.387 -5.453 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.115 -2.239 -6.484 1.00 0.00 H new ATOM 382 N ASP A 26 -0.822 -4.846 -1.586 1.00 0.00 N ATOM 383 CA ASP A 26 -1.928 -5.795 -1.723 1.00 0.00 C ATOM 384 C ASP A 26 -2.171 -6.595 -0.428 1.00 0.00 C ATOM 385 O ASP A 26 -3.322 -6.772 -0.025 1.00 0.00 O ATOM 386 CB ASP A 26 -1.660 -6.744 -2.902 1.00 0.00 C ATOM 387 CG ASP A 26 -2.047 -6.163 -4.279 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.142 -4.922 -4.444 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.288 -6.971 -5.209 1.00 0.00 O ATOM 0 H ASP A 26 -0.039 -5.046 -2.208 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.834 -5.222 -1.919 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.601 -7.002 -2.913 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.212 -7.670 -2.742 1.00 0.00 H new ATOM 394 N ARG A 27 -1.105 -7.009 0.280 1.00 0.00 N ATOM 395 CA ARG A 27 -1.217 -7.655 1.604 1.00 0.00 C ATOM 396 C ARG A 27 -1.685 -6.704 2.715 1.00 0.00 C ATOM 397 O ARG A 27 -2.274 -7.158 3.692 1.00 0.00 O ATOM 398 CB ARG A 27 0.065 -8.416 1.974 1.00 0.00 C ATOM 399 CG ARG A 27 1.278 -7.505 2.195 1.00 0.00 C ATOM 400 CD ARG A 27 2.499 -8.297 2.681 1.00 0.00 C ATOM 401 NE ARG A 27 3.665 -7.420 2.910 1.00 0.00 N ATOM 402 CZ ARG A 27 3.964 -6.736 3.999 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.236 -6.766 5.080 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.031 -5.998 3.998 1.00 0.00 N ATOM 0 H ARG A 27 -0.144 -6.907 -0.046 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.014 -8.393 1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.115 -8.994 2.880 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.296 -9.129 1.182 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.523 -6.992 1.265 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.028 -6.736 2.926 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.250 -8.819 3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.756 -9.058 1.944 1.00 0.00 H new ATOM 0 HE ARG A 27 4.319 -7.332 2.132 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.391 -7.337 5.110 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.511 -6.218 5.895 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.620 -5.954 3.167 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.281 -5.461 4.829 1.00 0.00 H new ATOM 418 N HIS A 28 -1.487 -5.395 2.553 1.00 0.00 N ATOM 419 CA HIS A 28 -2.083 -4.372 3.414 1.00 0.00 C ATOM 420 C HIS A 28 -3.572 -4.150 3.089 1.00 0.00 C ATOM 421 O HIS A 28 -4.351 -3.935 4.011 1.00 0.00 O ATOM 422 CB HIS A 28 -1.243 -3.089 3.313 1.00 0.00 C ATOM 423 CG HIS A 28 -1.951 -1.884 3.864 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.001 -1.503 5.181 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.753 -1.031 3.156 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.818 -0.447 5.279 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.322 -0.118 4.063 1.00 0.00 N ATOM 0 H HIS A 28 -0.901 -5.011 1.812 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.067 -4.708 4.451 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.305 -3.231 3.850 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.988 -2.909 2.269 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.920 -1.054 2.089 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.045 0.071 6.199 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.977 0.634 3.851 1.00 0.00 H new ATOM 435 N MET A 29 -4.034 -4.275 1.838 1.00 0.00 N ATOM 436 CA MET A 29 -5.471 -4.144 1.526 1.00 0.00 C ATOM 437 C MET A 29 -6.348 -5.202 2.226 1.00 0.00 C ATOM 438 O MET A 29 -7.537 -4.965 2.441 1.00 0.00 O ATOM 439 CB MET A 29 -5.730 -4.158 0.015 1.00 0.00 C ATOM 440 CG MET A 29 -4.978 -3.051 -0.728 1.00 0.00 C ATOM 441 SD MET A 29 -5.638 -2.641 -2.366 1.00 0.00 S ATOM 442 CE MET A 29 -7.047 -1.611 -1.871 1.00 0.00 C ATOM 0 H MET A 29 -3.443 -4.465 1.029 1.00 0.00 H new ATOM 0 HA MET A 29 -5.763 -3.172 1.923 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.435 -5.126 -0.390 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.799 -4.049 -0.166 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.987 -2.151 -0.114 1.00 0.00 H new ATOM 0 HG3 MET A 29 -3.936 -3.351 -0.838 1.00 0.00 H new ATOM 0 HE1 MET A 29 -7.856 -1.729 -2.592 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.393 -1.918 -0.884 1.00 0.00 H new ATOM 0 HE3 MET A 29 -6.740 -0.566 -1.839 1.00 0.00 H new ATOM 452 N LEU A 30 -5.759 -6.320 2.671 1.00 0.00 N ATOM 453 CA LEU A 30 -6.410 -7.343 3.503 1.00 0.00 C ATOM 454 C LEU A 30 -6.944 -6.798 4.844 1.00 0.00 C ATOM 455 O LEU A 30 -7.879 -7.369 5.409 1.00 0.00 O ATOM 456 CB LEU A 30 -5.411 -8.479 3.795 1.00 0.00 C ATOM 457 CG LEU A 30 -4.760 -9.153 2.572 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.801 -10.253 3.036 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.774 -9.781 1.619 1.00 0.00 C ATOM 0 H LEU A 30 -4.788 -6.545 2.456 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.268 -7.702 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.618 -8.081 4.428 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.926 -9.246 4.373 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.235 -8.364 2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.343 -10.727 2.168 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.024 -9.817 3.664 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.353 -10.999 3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.250 -10.238 0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.347 -10.543 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.450 -9.011 1.248 1.00 0.00 H new ATOM 471 N VAL A 31 -6.380 -5.694 5.357 1.00 0.00 N ATOM 472 CA VAL A 31 -6.858 -5.037 6.594 1.00 0.00 C ATOM 473 C VAL A 31 -8.168 -4.259 6.384 1.00 0.00 C ATOM 474 O VAL A 31 -8.893 -3.992 7.344 1.00 0.00 O ATOM 475 CB VAL A 31 -5.783 -4.138 7.247 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.397 -4.793 7.296 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.688 -2.715 6.679 1.00 0.00 C ATOM 0 H VAL A 31 -5.580 -5.228 4.930 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.068 -5.850 7.289 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.146 -4.028 8.269 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.689 -4.111 7.766 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.451 -5.715 7.875 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.065 -5.019 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.906 -2.166 7.203 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.449 -2.763 5.617 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.642 -2.205 6.814 1.00 0.00 H new