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 -153:sc= 2.44 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0219 X(o=5.2,f=5.2) USER MOD Set 1.3: A 15 CYS SG : rot -130:sc= 2.97 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.0804 K(o=5.2,f=2) USER MOD Set 1.5: A 29 MET CE :methyl 153:sc= -0.222 (180deg=-0.152) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0.504 (180deg=0.481) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.3 K(o=1.3,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.180 3.276 -4.644 1.00 0.00 N ATOM 88 CA LEU A 9 5.604 3.142 -5.988 1.00 0.00 C ATOM 89 C LEU A 9 4.100 2.810 -6.000 1.00 0.00 C ATOM 90 O LEU A 9 3.419 3.112 -6.981 1.00 0.00 O ATOM 91 CB LEU A 9 6.395 2.056 -6.739 1.00 0.00 C ATOM 92 CG LEU A 9 7.851 2.415 -7.099 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.514 1.225 -7.791 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.953 3.620 -8.038 1.00 0.00 C ATOM 0 HA LEU A 9 5.686 4.112 -6.478 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.403 1.152 -6.130 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.862 1.815 -7.659 1.00 0.00 H new ATOM 0 HG LEU A 9 8.349 2.667 -6.163 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.543 1.479 -8.045 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.507 0.365 -7.122 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.965 0.981 -8.701 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.001 3.824 -8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.426 3.403 -8.967 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.505 4.492 -7.561 1.00 0.00 H new ATOM 106 N TYR A 10 3.583 2.212 -4.923 1.00 0.00 N ATOM 107 CA TYR A 10 2.200 1.732 -4.802 1.00 0.00 C ATOM 108 C TYR A 10 1.490 2.370 -3.607 1.00 0.00 C ATOM 109 O TYR A 10 2.103 2.578 -2.559 1.00 0.00 O ATOM 110 CB TYR A 10 2.188 0.200 -4.708 1.00 0.00 C ATOM 111 CG TYR A 10 2.832 -0.459 -5.914 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.228 -0.644 -5.954 1.00 0.00 C ATOM 113 CD2 TYR A 10 2.044 -0.803 -7.030 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.842 -1.146 -7.117 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.652 -1.320 -8.188 1.00 0.00 C ATOM 116 CZ TYR A 10 4.054 -1.486 -8.240 1.00 0.00 C ATOM 117 OH TYR A 10 4.633 -1.985 -9.365 1.00 0.00 O ATOM 0 H TYR A 10 4.133 2.042 -4.081 1.00 0.00 H new ATOM 0 HA TYR A 10 1.649 2.030 -5.694 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.713 -0.110 -3.805 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.159 -0.147 -4.614 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.829 -0.400 -5.090 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.973 -0.670 -6.996 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.914 -1.271 -7.151 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.046 -1.591 -9.040 1.00 0.00 H new ATOM 0 HH TYR A 10 3.942 -2.164 -10.037 1.00 0.00 H new ATOM 127 N ASP A 11 0.197 2.662 -3.749 1.00 0.00 N ATOM 128 CA ASP A 11 -0.605 3.384 -2.755 1.00 0.00 C ATOM 129 C ASP A 11 -1.945 2.701 -2.440 1.00 0.00 C ATOM 130 O ASP A 11 -2.589 2.108 -3.311 1.00 0.00 O ATOM 131 CB ASP A 11 -0.809 4.841 -3.200 1.00 0.00 C ATOM 132 CG ASP A 11 -1.759 4.990 -4.404 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.345 4.685 -5.549 1.00 0.00 O ATOM 134 OD2 ASP A 11 -2.908 5.453 -4.213 1.00 0.00 O ATOM 0 H ASP A 11 -0.337 2.398 -4.577 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.043 3.370 -1.821 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.204 5.416 -2.363 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.159 5.273 -3.455 1.00 0.00 H new ATOM 139 N CYS A 12 -2.351 2.799 -1.173 1.00 0.00 N ATOM 140 CA CYS A 12 -3.652 2.379 -0.664 1.00 0.00 C ATOM 141 C CYS A 12 -4.724 3.437 -0.985 1.00 0.00 C ATOM 142 O CYS A 12 -4.587 4.611 -0.626 1.00 0.00 O ATOM 143 CB CYS A 12 -3.504 2.130 0.841 1.00 0.00 C ATOM 144 SG CYS A 12 -5.115 1.700 1.553 1.00 0.00 S ATOM 0 H CYS A 12 -1.754 3.191 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.983 1.459 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.791 1.324 1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.106 3.020 1.329 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.136 2.030 2.810 1.00 0.00 H new ATOM 149 N HIS A 13 -5.816 3.014 -1.626 1.00 0.00 N ATOM 150 CA HIS A 13 -6.963 3.877 -1.934 1.00 0.00 C ATOM 151 C HIS A 13 -7.996 3.973 -0.790 1.00 0.00 C ATOM 152 O HIS A 13 -9.034 4.620 -0.953 1.00 0.00 O ATOM 153 CB HIS A 13 -7.570 3.486 -3.292 1.00 0.00 C ATOM 154 CG HIS A 13 -8.141 2.091 -3.376 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.566 1.012 -4.014 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.367 1.683 -2.924 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.420 -0.023 -3.940 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.536 0.337 -3.278 1.00 0.00 N ATOM 0 H HIS A 13 -5.932 2.054 -1.950 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.593 4.899 -2.023 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.360 4.197 -3.535 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.801 3.591 -4.057 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.080 2.292 -2.388 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.237 -1.004 -4.353 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.343 -0.252 -3.075 1.00 0.00 H new ATOM 166 N ILE A 14 -7.722 3.357 0.372 1.00 0.00 N ATOM 167 CA ILE A 14 -8.580 3.412 1.572 1.00 0.00 C ATOM 168 C ILE A 14 -7.998 4.357 2.637 1.00 0.00 C ATOM 169 O ILE A 14 -8.736 5.168 3.202 1.00 0.00 O ATOM 170 CB ILE A 14 -8.797 2.005 2.170 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.170 0.928 1.131 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.842 2.048 3.302 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.520 1.102 0.441 1.00 0.00 C ATOM 0 H ILE A 14 -6.882 2.795 0.508 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.546 3.806 1.257 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.830 1.706 2.575 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.394 0.905 0.366 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.159 -0.044 1.625 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.979 1.046 3.709 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.496 2.716 4.091 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.791 2.413 2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.674 0.288 -0.267 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.314 1.090 1.187 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.537 2.053 -0.091 1.00 0.00 H new ATOM 185 N CYS A 15 -6.686 4.255 2.902 1.00 0.00 N ATOM 186 CA CYS A 15 -5.993 4.952 3.998 1.00 0.00 C ATOM 187 C CYS A 15 -4.677 5.653 3.617 1.00 0.00 C ATOM 188 O CYS A 15 -3.936 6.117 4.488 1.00 0.00 O ATOM 189 CB CYS A 15 -5.826 4.017 5.188 1.00 0.00 C ATOM 190 SG CYS A 15 -4.587 2.746 4.915 1.00 0.00 S ATOM 0 H CYS A 15 -6.062 3.671 2.346 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.642 5.783 4.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.551 4.601 6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.783 3.543 5.407 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.084 1.583 5.217 1.00 0.00 H new ATOM 195 N GLU A 16 -4.409 5.765 2.315 1.00 0.00 N ATOM 196 CA GLU A 16 -3.332 6.583 1.732 1.00 0.00 C ATOM 197 C GLU A 16 -1.885 6.155 2.068 1.00 0.00 C ATOM 198 O GLU A 16 -0.934 6.797 1.604 1.00 0.00 O ATOM 199 CB GLU A 16 -3.636 8.064 2.031 1.00 0.00 C ATOM 200 CG GLU A 16 -4.735 8.619 1.115 1.00 0.00 C ATOM 201 CD GLU A 16 -5.011 10.103 1.427 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.330 10.985 0.848 1.00 0.00 O ATOM 203 OE2 GLU A 16 -5.916 10.402 2.245 1.00 0.00 O ATOM 0 H GLU A 16 -4.953 5.272 1.607 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.342 6.411 0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.944 8.169 3.071 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.728 8.653 1.906 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.434 8.512 0.073 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.649 8.040 1.244 1.00 0.00 H new ATOM 210 N ARG A 17 -1.702 5.042 2.798 1.00 0.00 N ATOM 211 CA ARG A 17 -0.413 4.359 3.037 1.00 0.00 C ATOM 212 C ARG A 17 0.244 3.884 1.739 1.00 0.00 C ATOM 213 O ARG A 17 -0.437 3.660 0.737 1.00 0.00 O ATOM 214 CB ARG A 17 -0.619 3.175 4.000 1.00 0.00 C ATOM 215 CG ARG A 17 -0.233 3.557 5.434 1.00 0.00 C ATOM 216 CD ARG A 17 -0.650 2.470 6.428 1.00 0.00 C ATOM 217 NE ARG A 17 -2.087 2.584 6.741 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.692 2.480 7.908 1.00 0.00 C ATOM 219 NH1 ARG A 17 -2.063 2.191 9.012 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.977 2.666 7.958 1.00 0.00 N ATOM 0 H ARG A 17 -2.480 4.571 3.259 1.00 0.00 H new ATOM 0 HA ARG A 17 0.264 5.084 3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.661 2.857 3.973 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.018 2.327 3.672 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.844 3.714 5.494 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.708 4.500 5.702 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.439 1.486 6.010 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.064 2.560 7.342 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.697 2.769 5.945 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.055 2.033 8.999 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.578 2.122 9.890 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.494 2.887 7.107 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.469 2.591 8.848 1.00 0.00 H new ATOM 234 N LYS A 18 1.573 3.737 1.754 1.00 0.00 N ATOM 235 CA LYS A 18 2.383 3.510 0.543 1.00 0.00 C ATOM 236 C LYS A 18 3.499 2.485 0.714 1.00 0.00 C ATOM 237 O LYS A 18 4.042 2.311 1.806 1.00 0.00 O ATOM 238 CB LYS A 18 2.947 4.840 0.034 1.00 0.00 C ATOM 239 CG LYS A 18 1.828 5.765 -0.433 1.00 0.00 C ATOM 240 CD LYS A 18 2.388 7.040 -1.051 1.00 0.00 C ATOM 241 CE LYS A 18 1.229 7.878 -1.582 1.00 0.00 C ATOM 242 NZ LYS A 18 0.390 8.453 -0.491 1.00 0.00 N ATOM 0 H LYS A 18 2.125 3.772 2.611 1.00 0.00 H new ATOM 0 HA LYS A 18 1.706 3.080 -0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.517 5.324 0.827 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.638 4.655 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.206 5.247 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.186 6.018 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.952 7.604 -0.308 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.079 6.797 -1.858 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.622 8.687 -2.197 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.605 7.260 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.331 9.081 -0.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.077 7.684 0.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.992 8.996 0.160 1.00 0.00 H new ATOM 256 N PHE A 19 3.836 1.827 -0.397 1.00 0.00 N ATOM 257 CA PHE A 19 4.696 0.637 -0.439 1.00 0.00 C ATOM 258 C PHE A 19 5.633 0.602 -1.658 1.00 0.00 C ATOM 259 O PHE A 19 5.389 1.257 -2.678 1.00 0.00 O ATOM 260 CB PHE A 19 3.792 -0.606 -0.416 1.00 0.00 C ATOM 261 CG PHE A 19 2.813 -0.623 0.751 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.208 -1.132 2.003 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.538 -0.038 0.613 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.339 -1.052 3.106 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.671 0.049 1.719 1.00 0.00 C ATOM 266 CZ PHE A 19 1.074 -0.453 2.968 1.00 0.00 C ATOM 0 H PHE A 19 3.510 2.114 -1.320 1.00 0.00 H new ATOM 0 HA PHE A 19 5.352 0.662 0.431 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.233 -0.656 -1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.416 -1.499 -0.370 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.182 -1.585 2.117 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.224 0.346 -0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.644 -1.452 4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.303 0.501 1.607 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.414 -0.379 3.820 1.00 0.00 H new ATOM 276 N LYS A 20 6.714 -0.185 -1.557 1.00 0.00 N ATOM 277 CA LYS A 20 7.738 -0.321 -2.610 1.00 0.00 C ATOM 278 C LYS A 20 7.352 -1.267 -3.748 1.00 0.00 C ATOM 279 O LYS A 20 7.745 -1.026 -4.888 1.00 0.00 O ATOM 280 CB LYS A 20 9.078 -0.762 -1.997 1.00 0.00 C ATOM 281 CG LYS A 20 9.697 0.346 -1.135 1.00 0.00 C ATOM 282 CD LYS A 20 11.183 0.094 -0.850 1.00 0.00 C ATOM 283 CE LYS A 20 11.778 1.301 -0.113 1.00 0.00 C ATOM 284 NZ LYS A 20 13.258 1.218 -0.035 1.00 0.00 N ATOM 0 H LYS A 20 6.907 -0.753 -0.732 1.00 0.00 H new ATOM 0 HA LYS A 20 7.830 0.668 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.925 -1.654 -1.389 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.771 -1.034 -2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.583 1.305 -1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.155 0.417 -0.192 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.300 -0.807 -0.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.719 -0.075 -1.784 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.491 2.219 -0.626 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.362 1.355 0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.626 2.050 0.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.531 0.354 0.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.655 1.192 -0.996 1.00 0.00 H new ATOM 298 N ASN A 21 6.584 -2.319 -3.460 1.00 0.00 N ATOM 299 CA ASN A 21 6.085 -3.273 -4.456 1.00 0.00 C ATOM 300 C ASN A 21 4.561 -3.434 -4.359 1.00 0.00 C ATOM 301 O ASN A 21 3.947 -3.164 -3.326 1.00 0.00 O ATOM 302 CB ASN A 21 6.832 -4.619 -4.348 1.00 0.00 C ATOM 303 CG ASN A 21 6.816 -5.178 -2.945 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.883 -5.835 -2.532 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.809 -4.888 -2.147 1.00 0.00 N ATOM 0 H ASN A 21 6.285 -2.537 -2.510 1.00 0.00 H new ATOM 0 HA ASN A 21 6.291 -2.874 -5.449 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.377 -5.339 -5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.865 -4.485 -4.671 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.798 -5.214 -1.180 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.595 -4.336 -2.491 1.00 0.00 H new ATOM 312 N GLU A 22 3.965 -3.898 -5.458 1.00 0.00 N ATOM 313 CA GLU A 22 2.519 -4.099 -5.588 1.00 0.00 C ATOM 314 C GLU A 22 2.021 -5.117 -4.559 1.00 0.00 C ATOM 315 O GLU A 22 0.979 -4.917 -3.942 1.00 0.00 O ATOM 316 CB GLU A 22 2.208 -4.575 -7.019 1.00 0.00 C ATOM 317 CG GLU A 22 0.717 -4.468 -7.358 1.00 0.00 C ATOM 318 CD GLU A 22 0.452 -4.855 -8.827 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.562 -6.056 -9.177 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.125 -3.962 -9.647 1.00 0.00 O ATOM 0 H GLU A 22 4.483 -4.150 -6.300 1.00 0.00 H new ATOM 0 HA GLU A 22 2.003 -3.158 -5.399 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.783 -3.981 -7.730 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.531 -5.610 -7.133 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.143 -5.119 -6.698 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.373 -3.449 -7.179 1.00 0.00 H new ATOM 327 N LEU A 23 2.823 -6.160 -4.314 1.00 0.00 N ATOM 328 CA LEU A 23 2.574 -7.194 -3.313 1.00 0.00 C ATOM 329 C LEU A 23 2.391 -6.599 -1.908 1.00 0.00 C ATOM 330 O LEU A 23 1.372 -6.864 -1.279 1.00 0.00 O ATOM 331 CB LEU A 23 3.721 -8.223 -3.383 1.00 0.00 C ATOM 332 CG LEU A 23 3.725 -9.255 -2.234 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.452 -10.104 -2.201 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.921 -10.193 -2.392 1.00 0.00 C ATOM 0 H LEU A 23 3.692 -6.309 -4.827 1.00 0.00 H new ATOM 0 HA LEU A 23 1.634 -7.700 -3.530 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.658 -8.755 -4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.672 -7.690 -3.379 1.00 0.00 H new ATOM 0 HG LEU A 23 3.783 -8.691 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.508 -10.812 -1.374 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.586 -9.456 -2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.354 -10.649 -3.140 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.922 -10.921 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.851 -10.714 -3.347 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.844 -9.614 -2.362 1.00 0.00 H new ATOM 346 N ASP A 24 3.328 -5.772 -1.435 1.00 0.00 N ATOM 347 CA ASP A 24 3.317 -5.180 -0.089 1.00 0.00 C ATOM 348 C ASP A 24 2.092 -4.283 0.159 1.00 0.00 C ATOM 349 O ASP A 24 1.556 -4.260 1.270 1.00 0.00 O ATOM 350 CB ASP A 24 4.629 -4.428 0.198 1.00 0.00 C ATOM 351 CG ASP A 24 5.758 -5.329 0.735 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.471 -6.306 1.468 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.947 -5.012 0.500 1.00 0.00 O ATOM 0 H ASP A 24 4.136 -5.487 -1.989 1.00 0.00 H new ATOM 0 HA ASP A 24 3.238 -6.009 0.614 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.968 -3.944 -0.718 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.433 -3.637 0.922 1.00 0.00 H new ATOM 358 N ARG A 25 1.602 -3.613 -0.889 1.00 0.00 N ATOM 359 CA ARG A 25 0.357 -2.828 -0.852 1.00 0.00 C ATOM 360 C ARG A 25 -0.873 -3.727 -0.916 1.00 0.00 C ATOM 361 O ARG A 25 -1.814 -3.540 -0.151 1.00 0.00 O ATOM 362 CB ARG A 25 0.400 -1.781 -1.979 1.00 0.00 C ATOM 363 CG ARG A 25 -0.665 -0.665 -1.898 1.00 0.00 C ATOM 364 CD ARG A 25 -2.056 -1.059 -2.372 1.00 0.00 C ATOM 365 NE ARG A 25 -1.981 -1.753 -3.656 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.453 -1.372 -4.826 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.918 -0.174 -5.049 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.444 -2.223 -5.804 1.00 0.00 N ATOM 0 H ARG A 25 2.062 -3.598 -1.799 1.00 0.00 H new ATOM 0 HA ARG A 25 0.277 -2.302 0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.386 -1.317 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.288 -2.296 -2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.734 -0.325 -0.865 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.324 0.184 -2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.531 -1.703 -1.631 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.679 -0.170 -2.468 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.499 -2.652 -3.645 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.927 0.517 -4.299 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.272 0.072 -5.973 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.077 -3.164 -5.658 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.804 -1.952 -6.719 1.00 0.00 H new ATOM 382 N ASP A 26 -0.860 -4.735 -1.783 1.00 0.00 N ATOM 383 CA ASP A 26 -1.980 -5.655 -1.979 1.00 0.00 C ATOM 384 C ASP A 26 -2.278 -6.477 -0.712 1.00 0.00 C ATOM 385 O ASP A 26 -3.445 -6.624 -0.342 1.00 0.00 O ATOM 386 CB ASP A 26 -1.696 -6.584 -3.173 1.00 0.00 C ATOM 387 CG ASP A 26 -2.038 -5.966 -4.544 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.117 -4.722 -4.679 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.267 -6.749 -5.498 1.00 0.00 O ATOM 0 H ASP A 26 -0.059 -4.940 -2.380 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.867 -5.059 -2.192 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.641 -6.859 -3.163 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.267 -7.504 -3.048 1.00 0.00 H new ATOM 394 N ARG A 27 -1.245 -6.945 0.007 1.00 0.00 N ATOM 395 CA ARG A 27 -1.416 -7.627 1.306 1.00 0.00 C ATOM 396 C ARG A 27 -1.857 -6.690 2.439 1.00 0.00 C ATOM 397 O ARG A 27 -2.518 -7.139 3.373 1.00 0.00 O ATOM 398 CB ARG A 27 -0.181 -8.461 1.676 1.00 0.00 C ATOM 399 CG ARG A 27 1.068 -7.621 1.968 1.00 0.00 C ATOM 400 CD ARG A 27 2.216 -8.489 2.494 1.00 0.00 C ATOM 401 NE ARG A 27 3.387 -7.670 2.860 1.00 0.00 N ATOM 402 CZ ARG A 27 3.704 -7.185 4.044 1.00 0.00 C ATOM 403 NH1 ARG A 27 2.990 -7.384 5.116 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.784 -6.471 4.148 1.00 0.00 N ATOM 0 H ARG A 27 -0.273 -6.864 -0.291 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.246 -8.321 1.175 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.413 -9.067 2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.038 -9.150 0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.384 -7.109 1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.827 -6.851 2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.879 -9.053 3.364 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.502 -9.216 1.734 1.00 0.00 H new ATOM 0 HE ARG A 27 4.033 -7.451 2.101 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.137 -7.940 5.064 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.285 -6.983 6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.362 -6.298 3.326 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.054 -6.083 5.052 1.00 0.00 H new ATOM 418 N HIS A 28 -1.562 -5.392 2.343 1.00 0.00 N ATOM 419 CA HIS A 28 -2.117 -4.373 3.235 1.00 0.00 C ATOM 420 C HIS A 28 -3.606 -4.109 2.944 1.00 0.00 C ATOM 421 O HIS A 28 -4.377 -3.941 3.882 1.00 0.00 O ATOM 422 CB HIS A 28 -1.255 -3.105 3.143 1.00 0.00 C ATOM 423 CG HIS A 28 -1.956 -1.895 3.690 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.066 -1.553 5.015 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.736 -1.030 2.974 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.901 -0.512 5.108 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.360 -0.156 3.882 1.00 0.00 N ATOM 0 H HIS A 28 -0.927 -5.016 1.639 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.085 -4.733 4.263 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.325 -3.261 3.690 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.987 -2.926 2.102 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.852 -1.020 1.900 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.172 -0.022 6.032 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -4.020 0.590 3.664 1.00 0.00 H new ATOM 435 N MET A 29 -4.069 -4.139 1.688 1.00 0.00 N ATOM 436 CA MET A 29 -5.496 -3.939 1.368 1.00 0.00 C ATOM 437 C MET A 29 -6.424 -4.980 2.023 1.00 0.00 C ATOM 438 O MET A 29 -7.604 -4.699 2.241 1.00 0.00 O ATOM 439 CB MET A 29 -5.721 -3.898 -0.151 1.00 0.00 C ATOM 440 CG MET A 29 -4.863 -2.832 -0.845 1.00 0.00 C ATOM 441 SD MET A 29 -5.708 -1.807 -2.078 1.00 0.00 S ATOM 442 CE MET A 29 -6.631 -0.741 -0.942 1.00 0.00 C ATOM 0 H MET A 29 -3.478 -4.300 0.872 1.00 0.00 H new ATOM 0 HA MET A 29 -5.764 -2.973 1.795 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.493 -4.876 -0.575 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.774 -3.701 -0.354 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.446 -2.176 -0.081 1.00 0.00 H new ATOM 0 HG3 MET A 29 -4.023 -3.330 -1.330 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.824 0.219 -1.420 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.578 -1.216 -0.686 1.00 0.00 H new ATOM 0 HE3 MET A 29 -6.047 -0.584 -0.035 1.00 0.00 H new ATOM 452 N LEU A 30 -5.889 -6.143 2.420 1.00 0.00 N ATOM 453 CA LEU A 30 -6.604 -7.171 3.188 1.00 0.00 C ATOM 454 C LEU A 30 -7.114 -6.659 4.552 1.00 0.00 C ATOM 455 O LEU A 30 -8.171 -7.104 5.004 1.00 0.00 O ATOM 456 CB LEU A 30 -5.684 -8.388 3.413 1.00 0.00 C ATOM 457 CG LEU A 30 -5.043 -9.003 2.154 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.148 -10.179 2.548 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.068 -9.505 1.141 1.00 0.00 C ATOM 0 H LEU A 30 -4.924 -6.401 2.211 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.478 -7.452 2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.885 -8.092 4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.260 -9.164 3.917 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.469 -8.204 1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.698 -10.609 1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.362 -9.830 3.218 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.745 -10.937 3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.551 -9.926 0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.689 -10.273 1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.697 -8.675 0.818 1.00 0.00 H new ATOM 471 N VAL A 31 -6.422 -5.703 5.190 1.00 0.00 N ATOM 472 CA VAL A 31 -6.827 -5.156 6.506 1.00 0.00 C ATOM 473 C VAL A 31 -8.146 -4.378 6.433 1.00 0.00 C ATOM 474 O VAL A 31 -8.882 -4.297 7.416 1.00 0.00 O ATOM 475 CB VAL A 31 -5.725 -4.298 7.177 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.340 -4.951 7.119 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.648 -2.844 6.684 1.00 0.00 C ATOM 0 H VAL A 31 -5.570 -5.285 4.816 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.984 -6.029 7.140 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.044 -4.253 8.218 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.611 -4.302 7.605 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.369 -5.912 7.632 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.053 -5.104 6.079 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.848 -2.323 7.210 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.445 -2.833 5.613 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.596 -2.343 6.878 1.00 0.00 H new