USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 57:sc= 0.454 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -2.56! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.59 K(o=-9.9,f=-13) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6.2! C(o=-9.9!,f=-14!) USER MOD Set 2.1: A 13 HIS : no HE2:sc= -1.56 K(o=-3.3,f=-6.8!) USER MOD Set 2.2: A 29 MET CE :methyl 179:sc= -1.75 (180deg=-0.505) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.424 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.327) USER MOD Single : A 21 ASN : amide:sc= -4.44! C(o=-4.4!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.182 -8.812 -2.781 1.00 0.00 N ATOM 86 CA LEU A 9 -6.413 -8.397 -4.160 1.00 0.00 C ATOM 87 C LEU A 9 -5.308 -7.460 -4.639 1.00 0.00 C ATOM 88 O LEU A 9 -4.862 -7.544 -5.783 1.00 0.00 O ATOM 89 CB LEU A 9 -7.772 -7.708 -4.286 1.00 0.00 C ATOM 90 CG LEU A 9 -8.996 -8.578 -3.997 1.00 0.00 C ATOM 91 CD1 LEU A 9 -9.245 -8.668 -2.499 1.00 0.00 C ATOM 92 CD2 LEU A 9 -10.222 -8.030 -4.712 1.00 0.00 C ATOM 0 HA LEU A 9 -6.406 -9.288 -4.787 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.789 -6.855 -3.607 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.864 -7.312 -5.297 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.801 -9.582 -4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.120 -9.291 -2.312 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.375 -9.108 -2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.419 -7.669 -2.098 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.083 -8.662 -4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.421 -7.015 -4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.042 -8.020 -5.787 1.00 0.00 H new ATOM 104 N TYR A 10 -4.871 -6.570 -3.755 1.00 0.00 N ATOM 105 CA TYR A 10 -3.819 -5.616 -4.087 1.00 0.00 C ATOM 106 C TYR A 10 -2.444 -6.181 -3.744 1.00 0.00 C ATOM 107 O TYR A 10 -2.299 -6.966 -2.806 1.00 0.00 O ATOM 108 CB TYR A 10 -4.042 -4.299 -3.343 1.00 0.00 C ATOM 109 CG TYR A 10 -5.317 -3.589 -3.738 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.510 -3.840 -3.071 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.330 -2.668 -4.778 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.678 -3.195 -3.429 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.492 -2.016 -5.141 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.664 -2.283 -4.464 1.00 0.00 C ATOM 115 OH TYR A 10 -8.825 -1.637 -4.824 1.00 0.00 O ATOM 0 H TYR A 10 -5.229 -6.489 -2.803 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.858 -5.430 -5.160 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.063 -4.496 -2.271 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.195 -3.638 -3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.524 -4.552 -2.259 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.415 -2.458 -5.312 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.597 -3.404 -2.902 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.483 -1.301 -5.950 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.643 -1.027 -5.569 1.00 0.00 H new ATOM 125 N ASP A 11 -1.437 -5.775 -4.509 1.00 0.00 N ATOM 126 CA ASP A 11 -0.072 -6.238 -4.286 1.00 0.00 C ATOM 127 C ASP A 11 0.928 -5.109 -4.510 1.00 0.00 C ATOM 128 O ASP A 11 0.812 -4.343 -5.467 1.00 0.00 O ATOM 129 CB ASP A 11 0.249 -7.412 -5.213 1.00 0.00 C ATOM 130 CG ASP A 11 0.318 -6.996 -6.670 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.719 -6.561 -7.212 1.00 0.00 O ATOM 132 OD2 ASP A 11 1.409 -7.107 -7.268 1.00 0.00 O ATOM 0 H ASP A 11 -1.540 -5.126 -5.289 1.00 0.00 H new ATOM 0 HA ASP A 11 0.008 -6.570 -3.251 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.201 -7.854 -4.919 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.511 -8.184 -5.094 1.00 0.00 H new ATOM 137 N CYS A 12 1.910 -5.010 -3.620 1.00 0.00 N ATOM 138 CA CYS A 12 2.930 -3.973 -3.718 1.00 0.00 C ATOM 139 C CYS A 12 4.010 -4.366 -4.722 1.00 0.00 C ATOM 140 O CYS A 12 4.485 -5.503 -4.727 1.00 0.00 O ATOM 141 CB CYS A 12 3.561 -3.718 -2.348 1.00 0.00 C ATOM 142 SG CYS A 12 4.838 -2.418 -2.348 1.00 0.00 S ATOM 0 H CYS A 12 2.021 -5.636 -2.822 1.00 0.00 H new ATOM 0 HA CYS A 12 2.450 -3.058 -4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.776 -3.441 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.002 -4.646 -1.985 1.00 0.00 H new ATOM 0 HG CYS A 12 4.332 -1.313 -2.809 1.00 0.00 H new ATOM 147 N HIS A 13 4.394 -3.418 -5.571 1.00 0.00 N ATOM 148 CA HIS A 13 5.419 -3.665 -6.580 1.00 0.00 C ATOM 149 C HIS A 13 6.791 -3.225 -6.079 1.00 0.00 C ATOM 150 O HIS A 13 7.684 -2.923 -6.871 1.00 0.00 O ATOM 151 CB HIS A 13 5.076 -2.929 -7.876 1.00 0.00 C ATOM 152 CG HIS A 13 4.934 -1.448 -7.704 1.00 0.00 C ATOM 153 ND1 HIS A 13 5.977 -0.566 -7.891 1.00 0.00 N ATOM 154 CD2 HIS A 13 3.863 -0.695 -7.362 1.00 0.00 C ATOM 155 CE1 HIS A 13 5.554 0.666 -7.670 1.00 0.00 C ATOM 156 NE2 HIS A 13 4.274 0.615 -7.348 1.00 0.00 N ATOM 0 H HIS A 13 4.011 -2.472 -5.581 1.00 0.00 H new ATOM 0 HA HIS A 13 5.450 -4.737 -6.777 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.853 -3.128 -8.614 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.146 -3.331 -8.277 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.927 -0.824 -8.158 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.870 -1.057 -7.141 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.153 1.562 -7.741 1.00 0.00 H new ATOM 164 N ILE A 14 6.951 -3.190 -4.760 1.00 0.00 N ATOM 165 CA ILE A 14 8.214 -2.787 -4.155 1.00 0.00 C ATOM 166 C ILE A 14 8.821 -3.925 -3.341 1.00 0.00 C ATOM 167 O ILE A 14 9.935 -4.373 -3.614 1.00 0.00 O ATOM 168 CB ILE A 14 8.035 -1.558 -3.244 1.00 0.00 C ATOM 169 CG1 ILE A 14 7.364 -0.419 -4.014 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.379 -1.109 -2.690 1.00 0.00 C ATOM 171 CD1 ILE A 14 8.240 0.183 -5.090 1.00 0.00 C ATOM 0 H ILE A 14 6.222 -3.436 -4.091 1.00 0.00 H new ATOM 0 HA ILE A 14 8.887 -2.528 -4.972 1.00 0.00 H new ATOM 0 HB ILE A 14 7.393 -1.835 -2.408 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.447 -0.791 -4.470 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.076 0.363 -3.312 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.236 -0.240 -2.048 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.823 -1.919 -2.111 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.043 -0.846 -3.514 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.699 0.984 -5.594 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.146 0.586 -4.638 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.507 -0.586 -5.815 1.00 0.00 H new ATOM 183 N CYS A 15 8.081 -4.389 -2.340 1.00 0.00 N ATOM 184 CA CYS A 15 8.544 -5.476 -1.485 1.00 0.00 C ATOM 185 C CYS A 15 7.746 -6.750 -1.745 1.00 0.00 C ATOM 186 O CYS A 15 7.861 -7.728 -1.007 1.00 0.00 O ATOM 187 CB CYS A 15 8.428 -5.079 -0.012 1.00 0.00 C ATOM 188 SG CYS A 15 6.795 -4.421 0.454 1.00 0.00 S ATOM 0 H CYS A 15 7.157 -4.029 -2.101 1.00 0.00 H new ATOM 0 HA CYS A 15 9.590 -5.670 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.647 -5.950 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.187 -4.330 0.212 1.00 0.00 H new ATOM 0 HG CYS A 15 6.795 -4.115 1.717 1.00 0.00 H new ATOM 193 N GLU A 16 6.936 -6.730 -2.799 1.00 0.00 N ATOM 194 CA GLU A 16 6.118 -7.884 -3.156 1.00 0.00 C ATOM 195 C GLU A 16 5.077 -8.166 -2.077 1.00 0.00 C ATOM 196 O GLU A 16 4.695 -9.315 -1.854 1.00 0.00 O ATOM 197 CB GLU A 16 7.000 -9.117 -3.365 1.00 0.00 C ATOM 198 CG GLU A 16 7.455 -9.303 -4.802 1.00 0.00 C ATOM 199 CD GLU A 16 8.558 -10.336 -4.936 1.00 0.00 C ATOM 200 OE1 GLU A 16 8.266 -11.540 -4.780 1.00 0.00 O ATOM 201 OE2 GLU A 16 9.713 -9.939 -5.197 1.00 0.00 O ATOM 0 H GLU A 16 6.829 -5.928 -3.420 1.00 0.00 H new ATOM 0 HA GLU A 16 5.599 -7.656 -4.087 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.877 -9.039 -2.722 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.451 -10.004 -3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.604 -9.605 -5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.806 -8.349 -5.194 1.00 0.00 H new ATOM 208 N ARG A 17 4.622 -7.110 -1.410 1.00 0.00 N ATOM 209 CA ARG A 17 3.627 -7.244 -0.354 1.00 0.00 C ATOM 210 C ARG A 17 2.227 -7.395 -0.942 1.00 0.00 C ATOM 211 O ARG A 17 2.034 -7.276 -2.152 1.00 0.00 O ATOM 212 CB ARG A 17 3.673 -6.030 0.576 1.00 0.00 C ATOM 213 CG ARG A 17 4.590 -6.215 1.774 1.00 0.00 C ATOM 214 CD ARG A 17 3.857 -6.854 2.943 1.00 0.00 C ATOM 215 NE ARG A 17 3.753 -8.303 2.798 1.00 0.00 N ATOM 216 CZ ARG A 17 4.709 -9.149 3.165 1.00 0.00 C ATOM 217 NH1 ARG A 17 5.835 -8.692 3.696 1.00 0.00 N ATOM 218 NH2 ARG A 17 4.540 -10.455 3.001 1.00 0.00 N ATOM 0 H ARG A 17 4.927 -6.152 -1.583 1.00 0.00 H new ATOM 0 HA ARG A 17 3.860 -8.141 0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.002 -5.160 0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.665 -5.816 0.931 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.439 -6.838 1.491 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.991 -5.249 2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.379 -6.619 3.870 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.858 -6.425 3.023 1.00 0.00 H new ATOM 0 HE ARG A 17 2.899 -8.687 2.393 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.968 -7.689 3.823 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.568 -9.344 3.977 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.675 -10.810 2.593 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.275 -11.104 3.283 1.00 0.00 H new ATOM 232 N LYS A 18 1.253 -7.657 -0.077 1.00 0.00 N ATOM 233 CA LYS A 18 -0.130 -7.824 -0.509 1.00 0.00 C ATOM 234 C LYS A 18 -1.098 -7.334 0.563 1.00 0.00 C ATOM 235 O LYS A 18 -0.871 -7.535 1.757 1.00 0.00 O ATOM 236 CB LYS A 18 -0.411 -9.293 -0.831 1.00 0.00 C ATOM 237 CG LYS A 18 0.020 -9.703 -2.229 1.00 0.00 C ATOM 238 CD LYS A 18 -0.856 -10.815 -2.780 1.00 0.00 C ATOM 239 CE LYS A 18 -0.480 -12.165 -2.190 1.00 0.00 C ATOM 240 NZ LYS A 18 0.572 -12.848 -2.993 1.00 0.00 N ATOM 0 H LYS A 18 1.396 -7.758 0.928 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.278 -7.226 -1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.103 -9.921 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.478 -9.483 -0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.026 -8.840 -2.893 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.058 -10.033 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.901 -10.599 -2.560 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.760 -10.852 -3.865 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.126 -12.029 -1.168 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.366 -12.798 -2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.800 -13.765 -2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.225 -13.001 -3.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.426 -12.256 -3.021 1.00 0.00 H new ATOM 254 N PHE A 19 -2.177 -6.691 0.130 1.00 0.00 N ATOM 255 CA PHE A 19 -3.180 -6.172 1.053 1.00 0.00 C ATOM 256 C PHE A 19 -4.586 -6.544 0.594 1.00 0.00 C ATOM 257 O PHE A 19 -4.761 -7.246 -0.403 1.00 0.00 O ATOM 258 CB PHE A 19 -3.055 -4.652 1.173 1.00 0.00 C ATOM 259 CG PHE A 19 -1.704 -4.196 1.644 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.685 -3.954 0.737 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.453 -4.009 2.994 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.560 -3.535 1.168 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.210 -3.590 3.430 1.00 0.00 C ATOM 264 CZ PHE A 19 0.797 -3.352 2.516 1.00 0.00 C ATOM 0 H PHE A 19 -2.380 -6.517 -0.854 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.006 -6.622 2.030 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.264 -4.201 0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.814 -4.287 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.865 -4.094 -0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.237 -4.193 3.713 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.346 -3.351 0.451 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.027 -3.449 4.485 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.768 -3.023 2.855 1.00 0.00 H new ATOM 274 N LYS A 20 -5.587 -6.069 1.327 1.00 0.00 N ATOM 275 CA LYS A 20 -6.979 -6.350 0.997 1.00 0.00 C ATOM 276 C LYS A 20 -7.620 -5.161 0.287 1.00 0.00 C ATOM 277 O LYS A 20 -8.297 -5.324 -0.727 1.00 0.00 O ATOM 278 CB LYS A 20 -7.768 -6.686 2.264 1.00 0.00 C ATOM 279 CG LYS A 20 -7.517 -8.091 2.783 1.00 0.00 C ATOM 280 CD LYS A 20 -8.612 -8.537 3.737 1.00 0.00 C ATOM 281 CE LYS A 20 -8.307 -8.122 5.168 1.00 0.00 C ATOM 282 NZ LYS A 20 -8.796 -6.748 5.463 1.00 0.00 N ATOM 0 H LYS A 20 -5.460 -5.487 2.155 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.001 -7.208 0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.510 -5.969 3.043 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.832 -6.568 2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.459 -8.785 1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.554 -8.125 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.564 -8.106 3.427 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.721 -9.620 3.687 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.770 -8.828 5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.231 -8.169 5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.932 -6.641 6.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.097 -6.052 5.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.701 -6.589 4.975 1.00 0.00 H new ATOM 296 N ASN A 21 -7.400 -3.966 0.826 1.00 0.00 N ATOM 297 CA ASN A 21 -7.955 -2.751 0.242 1.00 0.00 C ATOM 298 C ASN A 21 -6.854 -1.889 -0.369 1.00 0.00 C ATOM 299 O ASN A 21 -5.713 -1.906 0.090 1.00 0.00 O ATOM 300 CB ASN A 21 -8.714 -1.952 1.303 1.00 0.00 C ATOM 301 CG ASN A 21 -7.908 -1.767 2.574 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.495 -0.655 2.905 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.681 -2.859 3.295 1.00 0.00 N ATOM 0 H ASN A 21 -6.842 -3.814 1.666 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.646 -3.040 -0.549 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.978 -0.975 0.898 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.648 -2.462 1.539 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.145 -2.796 4.161 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.042 -3.760 2.983 1.00 0.00 H new ATOM 310 N GLU A 22 -7.207 -1.135 -1.406 1.00 0.00 N ATOM 311 CA GLU A 22 -6.249 -0.267 -2.079 1.00 0.00 C ATOM 312 C GLU A 22 -5.562 0.662 -1.082 1.00 0.00 C ATOM 313 O GLU A 22 -4.413 1.061 -1.278 1.00 0.00 O ATOM 314 CB GLU A 22 -6.948 0.558 -3.162 1.00 0.00 C ATOM 315 CG GLU A 22 -6.015 1.029 -4.265 1.00 0.00 C ATOM 316 CD GLU A 22 -6.683 2.001 -5.219 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.446 2.868 -4.743 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.444 1.895 -6.439 1.00 0.00 O ATOM 0 H GLU A 22 -8.149 -1.108 -1.797 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.491 -0.897 -2.544 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.746 -0.039 -3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.417 1.426 -2.699 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.142 1.506 -3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.655 0.166 -4.825 1.00 0.00 H new ATOM 325 N LEU A 23 -6.273 1.002 -0.013 1.00 0.00 N ATOM 326 CA LEU A 23 -5.733 1.884 1.016 1.00 0.00 C ATOM 327 C LEU A 23 -4.588 1.210 1.765 1.00 0.00 C ATOM 328 O LEU A 23 -3.458 1.699 1.762 1.00 0.00 O ATOM 329 CB LEU A 23 -6.834 2.286 2.000 1.00 0.00 C ATOM 330 CG LEU A 23 -6.362 2.867 3.333 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.717 4.228 3.124 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.524 2.970 4.310 1.00 0.00 C ATOM 0 H LEU A 23 -7.225 0.681 0.164 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.346 2.778 0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.478 3.019 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.448 1.409 2.206 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.615 2.195 3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.387 4.626 4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.859 4.126 2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.442 4.910 2.678 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.170 3.385 5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.293 3.620 3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.942 1.978 4.484 1.00 0.00 H new ATOM 344 N ASP A 24 -4.887 0.084 2.404 1.00 0.00 N ATOM 345 CA ASP A 24 -3.881 -0.659 3.154 1.00 0.00 C ATOM 346 C ASP A 24 -2.595 -0.802 2.346 1.00 0.00 C ATOM 347 O ASP A 24 -1.499 -0.824 2.905 1.00 0.00 O ATOM 348 CB ASP A 24 -4.416 -2.041 3.534 1.00 0.00 C ATOM 349 CG ASP A 24 -5.125 -2.040 4.874 1.00 0.00 C ATOM 350 OD1 ASP A 24 -5.623 -0.969 5.280 1.00 0.00 O ATOM 351 OD2 ASP A 24 -5.181 -3.109 5.517 1.00 0.00 O ATOM 0 H ASP A 24 -5.817 -0.334 2.418 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.656 -0.102 4.063 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.105 -2.385 2.762 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.590 -2.751 3.564 1.00 0.00 H new ATOM 356 N ARG A 25 -2.738 -0.899 1.028 1.00 0.00 N ATOM 357 CA ARG A 25 -1.588 -1.042 0.144 1.00 0.00 C ATOM 358 C ARG A 25 -1.006 0.322 -0.216 1.00 0.00 C ATOM 359 O ARG A 25 0.212 0.494 -0.269 1.00 0.00 O ATOM 360 CB ARG A 25 -1.988 -1.790 -1.130 1.00 0.00 C ATOM 361 CG ARG A 25 -0.802 -2.292 -1.938 1.00 0.00 C ATOM 362 CD ARG A 25 -0.339 -1.255 -2.950 1.00 0.00 C ATOM 363 NE ARG A 25 -1.420 -0.837 -3.839 1.00 0.00 N ATOM 364 CZ ARG A 25 -1.240 -0.051 -4.895 1.00 0.00 C ATOM 365 NH1 ARG A 25 -0.029 0.399 -5.192 1.00 0.00 N ATOM 366 NH2 ARG A 25 -2.273 0.285 -5.656 1.00 0.00 N ATOM 0 H ARG A 25 -3.639 -0.881 0.549 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.825 -1.616 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.619 -2.637 -0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.590 -1.130 -1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.020 -2.538 -1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.076 -3.211 -2.456 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.054 -0.385 -2.424 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.479 -1.666 -3.542 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.364 -1.166 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.768 0.142 -4.609 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.106 1.002 -6.003 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.206 -0.060 -5.431 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.134 0.888 -6.467 1.00 0.00 H new ATOM 380 N ASP A 26 -1.885 1.288 -0.463 1.00 0.00 N ATOM 381 CA ASP A 26 -1.459 2.637 -0.818 1.00 0.00 C ATOM 382 C ASP A 26 -0.619 3.252 0.297 1.00 0.00 C ATOM 383 O ASP A 26 0.569 3.522 0.116 1.00 0.00 O ATOM 384 CB ASP A 26 -2.674 3.520 -1.104 1.00 0.00 C ATOM 385 CG ASP A 26 -3.190 3.353 -2.519 1.00 0.00 C ATOM 386 OD1 ASP A 26 -3.010 2.258 -3.091 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.773 4.319 -3.056 1.00 0.00 O ATOM 0 H ASP A 26 -2.896 1.162 -0.424 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.847 2.573 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.470 3.278 -0.399 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.408 4.564 -0.938 1.00 0.00 H new ATOM 392 N ARG A 27 -1.243 3.471 1.450 1.00 0.00 N ATOM 393 CA ARG A 27 -0.554 4.056 2.593 1.00 0.00 C ATOM 394 C ARG A 27 0.752 3.320 2.876 1.00 0.00 C ATOM 395 O ARG A 27 1.717 3.911 3.362 1.00 0.00 O ATOM 396 CB ARG A 27 -1.451 4.018 3.831 1.00 0.00 C ATOM 397 CG ARG A 27 -1.735 2.612 4.335 1.00 0.00 C ATOM 398 CD ARG A 27 -2.243 2.625 5.768 1.00 0.00 C ATOM 399 NE ARG A 27 -2.782 1.329 6.170 1.00 0.00 N ATOM 400 CZ ARG A 27 -3.389 1.113 7.331 1.00 0.00 C ATOM 401 NH1 ARG A 27 -3.534 2.103 8.201 1.00 0.00 N ATOM 402 NH2 ARG A 27 -3.853 -0.095 7.625 1.00 0.00 N ATOM 0 H ARG A 27 -2.225 3.252 1.617 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.322 5.093 2.353 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.980 4.592 4.629 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.396 4.510 3.600 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.474 2.136 3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.826 2.013 4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.430 2.903 6.438 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.016 3.387 5.872 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.687 0.546 5.523 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.179 3.033 7.979 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.001 1.935 9.092 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.744 -0.859 6.959 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.319 -0.259 8.517 1.00 0.00 H new ATOM 416 N HIS A 28 0.776 2.027 2.567 1.00 0.00 N ATOM 417 CA HIS A 28 1.964 1.210 2.788 1.00 0.00 C ATOM 418 C HIS A 28 3.125 1.697 1.927 1.00 0.00 C ATOM 419 O HIS A 28 4.226 1.928 2.426 1.00 0.00 O ATOM 420 CB HIS A 28 1.664 -0.257 2.479 1.00 0.00 C ATOM 421 CG HIS A 28 2.874 -1.045 2.083 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.737 -1.610 2.998 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.363 -1.362 0.861 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.705 -2.240 2.356 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.501 -2.105 1.058 1.00 0.00 N ATOM 0 H HIS A 28 -0.013 1.523 2.163 1.00 0.00 H new ATOM 0 HA HIS A 28 2.249 1.301 3.836 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.211 -0.719 3.356 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.929 -0.308 1.676 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.643 -1.551 4.012 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.937 -1.083 -0.091 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.524 -2.774 2.815 1.00 0.00 H new ATOM 433 N MET A 29 2.872 1.849 0.631 1.00 0.00 N ATOM 434 CA MET A 29 3.896 2.308 -0.299 1.00 0.00 C ATOM 435 C MET A 29 4.754 3.400 0.332 1.00 0.00 C ATOM 436 O MET A 29 5.961 3.469 0.097 1.00 0.00 O ATOM 437 CB MET A 29 3.252 2.829 -1.585 1.00 0.00 C ATOM 438 CG MET A 29 2.420 1.787 -2.314 1.00 0.00 C ATOM 439 SD MET A 29 3.403 0.383 -2.875 1.00 0.00 S ATOM 440 CE MET A 29 4.059 1.022 -4.414 1.00 0.00 C ATOM 0 H MET A 29 1.966 1.661 0.201 1.00 0.00 H new ATOM 0 HA MET A 29 4.537 1.460 -0.540 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.619 3.683 -1.344 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.034 3.190 -2.253 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.629 1.431 -1.653 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.934 2.251 -3.172 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.704 0.273 -4.873 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.237 1.257 -5.090 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.636 1.926 -4.216 1.00 0.00 H new ATOM 450 N LEU A 30 4.124 4.251 1.134 1.00 0.00 N ATOM 451 CA LEU A 30 4.830 5.341 1.800 1.00 0.00 C ATOM 452 C LEU A 30 6.111 4.838 2.458 1.00 0.00 C ATOM 453 O LEU A 30 7.170 5.451 2.327 1.00 0.00 O ATOM 454 CB LEU A 30 3.927 5.995 2.847 1.00 0.00 C ATOM 455 CG LEU A 30 2.530 6.396 2.373 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.677 6.849 3.548 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.618 7.492 1.322 1.00 0.00 C ATOM 0 H LEU A 30 3.126 4.208 1.339 1.00 0.00 H new ATOM 0 HA LEU A 30 5.098 6.082 1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.821 5.307 3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.430 6.885 3.226 1.00 0.00 H new ATOM 0 HG LEU A 30 2.056 5.524 1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.686 7.130 3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.586 6.035 4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.147 7.707 4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.614 7.765 0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.111 8.366 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.191 7.132 0.468 1.00 0.00 H new ATOM 469 N VAL A 31 6.006 3.717 3.164 1.00 0.00 N ATOM 470 CA VAL A 31 7.157 3.129 3.840 1.00 0.00 C ATOM 471 C VAL A 31 8.392 3.158 2.948 1.00 0.00 C ATOM 472 O VAL A 31 9.518 3.276 3.432 1.00 0.00 O ATOM 473 CB VAL A 31 6.876 1.675 4.263 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.503 1.561 4.908 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.992 0.741 3.068 1.00 0.00 C ATOM 0 H VAL A 31 5.136 3.198 3.283 1.00 0.00 H new ATOM 0 HA VAL A 31 7.342 3.729 4.731 1.00 0.00 H new ATOM 0 HB VAL A 31 7.622 1.379 5.000 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.323 0.526 5.200 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.461 2.200 5.790 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.739 1.875 4.196 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.790 -0.282 3.385 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.270 1.034 2.306 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.999 0.801 2.656 1.00 0.00 H new ATOM 485 N HIS A 32 8.174 3.049 1.641 1.00 0.00 N ATOM 486 CA HIS A 32 9.271 3.064 0.679 1.00 0.00 C ATOM 487 C HIS A 32 9.686 4.495 0.351 1.00 0.00 C ATOM 488 O HIS A 32 10.811 4.906 0.635 1.00 0.00 O ATOM 489 CB HIS A 32 8.865 2.332 -0.601 1.00 0.00 C ATOM 490 CG HIS A 32 8.268 0.981 -0.354 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.858 0.035 0.458 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.127 0.419 -0.817 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.106 -1.051 0.482 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.049 -0.844 -0.283 1.00 0.00 N ATOM 0 H HIS A 32 7.249 2.949 1.224 1.00 0.00 H new ATOM 0 HA HIS A 32 10.122 2.551 1.127 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.147 2.943 -1.147 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.741 2.222 -1.240 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.411 0.878 -1.483 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.319 -1.955 1.034 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.297 -1.513 -0.450 1.00 0.00 H new