USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 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 172:sc= 0.318 USER MOD Set 1.2: A 15 CYS SG : rot 175:sc= -2.62! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.37 K(o=-7.9,f=-13) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -4.28! C(o=-7.9!,f=-12!) USER MOD Set 2.1: A 13 HIS : no HE2:sc= -1.37 K(o=-3.2,f=-6.2) USER MOD Set 2.2: A 29 MET CE :methyl -140:sc= -1.81 (180deg=-0.871) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.178 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 :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.266 -8.678 -2.861 1.00 0.00 N ATOM 86 CA LEU A 9 -6.444 -8.293 -4.257 1.00 0.00 C ATOM 87 C LEU A 9 -5.339 -7.342 -4.704 1.00 0.00 C ATOM 88 O LEU A 9 -4.888 -7.392 -5.849 1.00 0.00 O ATOM 89 CB LEU A 9 -7.810 -7.634 -4.453 1.00 0.00 C ATOM 90 CG LEU A 9 -8.986 -8.584 -4.685 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.303 -7.890 -4.372 1.00 0.00 C ATOM 92 CD2 LEU A 9 -8.981 -9.100 -6.117 1.00 0.00 C ATOM 0 HA LEU A 9 -6.391 -9.194 -4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.027 -7.026 -3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.745 -6.954 -5.303 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.878 -9.435 -4.013 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.128 -8.581 -4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.307 -7.570 -3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.419 -7.020 -5.019 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.825 -9.774 -6.264 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.064 -8.260 -6.807 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.051 -9.636 -6.307 1.00 0.00 H new ATOM 104 N TYR A 10 -4.905 -6.477 -3.794 1.00 0.00 N ATOM 105 CA TYR A 10 -3.852 -5.514 -4.095 1.00 0.00 C ATOM 106 C TYR A 10 -2.483 -6.066 -3.710 1.00 0.00 C ATOM 107 O TYR A 10 -2.339 -6.744 -2.693 1.00 0.00 O ATOM 108 CB TYR A 10 -4.110 -4.198 -3.359 1.00 0.00 C ATOM 109 CG TYR A 10 -5.366 -3.488 -3.810 1.00 0.00 C ATOM 110 CD1 TYR A 10 -5.383 -2.739 -4.980 1.00 0.00 C ATOM 111 CD2 TYR A 10 -6.538 -3.567 -3.066 1.00 0.00 C ATOM 112 CE1 TYR A 10 -6.528 -2.088 -5.396 1.00 0.00 C ATOM 113 CE2 TYR A 10 -7.688 -2.920 -3.475 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.678 -2.182 -4.640 1.00 0.00 C ATOM 115 OH TYR A 10 -8.821 -1.536 -5.052 1.00 0.00 O ATOM 0 H TYR A 10 -5.266 -6.423 -2.842 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.860 -5.329 -5.169 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.179 -4.397 -2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.256 -3.536 -3.505 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.485 -2.664 -5.575 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.549 -4.144 -2.153 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.523 -1.509 -6.308 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.590 -2.992 -2.886 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.541 -1.704 -4.409 1.00 0.00 H new ATOM 125 N ASP A 11 -1.481 -5.768 -4.529 1.00 0.00 N ATOM 126 CA ASP A 11 -0.122 -6.232 -4.275 1.00 0.00 C ATOM 127 C ASP A 11 0.882 -5.097 -4.455 1.00 0.00 C ATOM 128 O ASP A 11 0.757 -4.283 -5.371 1.00 0.00 O ATOM 129 CB ASP A 11 0.227 -7.391 -5.209 1.00 0.00 C ATOM 130 CG ASP A 11 0.500 -6.930 -6.627 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.329 -6.174 -7.175 1.00 0.00 O ATOM 132 OD2 ASP A 11 1.543 -7.327 -7.190 1.00 0.00 O ATOM 0 H ASP A 11 -1.584 -5.207 -5.375 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.070 -6.579 -3.243 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.104 -7.912 -4.824 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.593 -8.109 -5.215 1.00 0.00 H new ATOM 137 N CYS A 12 1.876 -5.048 -3.575 1.00 0.00 N ATOM 138 CA CYS A 12 2.901 -4.013 -3.635 1.00 0.00 C ATOM 139 C CYS A 12 3.978 -4.373 -4.655 1.00 0.00 C ATOM 140 O CYS A 12 4.477 -5.499 -4.676 1.00 0.00 O ATOM 141 CB CYS A 12 3.534 -3.813 -2.257 1.00 0.00 C ATOM 142 SG CYS A 12 4.638 -2.367 -2.149 1.00 0.00 S ATOM 0 H CYS A 12 1.994 -5.714 -2.811 1.00 0.00 H new ATOM 0 HA CYS A 12 2.426 -3.083 -3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.741 -3.708 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.098 -4.708 -1.995 1.00 0.00 H new ATOM 0 HG CYS A 12 4.992 -2.183 -0.912 1.00 0.00 H new ATOM 147 N HIS A 13 4.333 -3.409 -5.498 1.00 0.00 N ATOM 148 CA HIS A 13 5.352 -3.623 -6.520 1.00 0.00 C ATOM 149 C HIS A 13 6.716 -3.141 -6.036 1.00 0.00 C ATOM 150 O HIS A 13 7.544 -2.693 -6.829 1.00 0.00 O ATOM 151 CB HIS A 13 4.970 -2.897 -7.810 1.00 0.00 C ATOM 152 CG HIS A 13 5.056 -1.405 -7.707 1.00 0.00 C ATOM 153 ND1 HIS A 13 6.160 -0.685 -8.113 1.00 0.00 N ATOM 154 CD2 HIS A 13 4.167 -0.497 -7.240 1.00 0.00 C ATOM 155 CE1 HIS A 13 5.946 0.601 -7.900 1.00 0.00 C ATOM 156 NE2 HIS A 13 4.744 0.742 -7.371 1.00 0.00 N ATOM 0 H HIS A 13 3.930 -2.472 -5.494 1.00 0.00 H new ATOM 0 HA HIS A 13 5.414 -4.693 -6.719 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.623 -3.235 -8.614 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.953 -3.176 -8.086 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.009 -1.083 -8.515 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.187 -0.708 -6.839 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.637 1.401 -8.121 1.00 0.00 H new ATOM 164 N ILE A 14 6.942 -3.236 -4.730 1.00 0.00 N ATOM 165 CA ILE A 14 8.206 -2.810 -4.141 1.00 0.00 C ATOM 166 C ILE A 14 8.830 -3.928 -3.312 1.00 0.00 C ATOM 167 O ILE A 14 9.964 -4.339 -3.558 1.00 0.00 O ATOM 168 CB ILE A 14 8.022 -1.567 -3.251 1.00 0.00 C ATOM 169 CG1 ILE A 14 7.322 -0.453 -4.031 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.367 -1.088 -2.726 1.00 0.00 C ATOM 171 CD1 ILE A 14 8.209 0.215 -5.058 1.00 0.00 C ATOM 0 H ILE A 14 6.267 -3.604 -4.060 1.00 0.00 H new ATOM 0 HA ILE A 14 8.871 -2.559 -4.967 1.00 0.00 H new ATOM 0 HB ILE A 14 7.397 -1.837 -2.400 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.447 -0.866 -4.532 1.00 0.00 H new ATOM 0 HG13 ILE A 14 6.962 0.299 -3.330 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.221 -0.209 -2.099 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.831 -1.880 -2.138 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.014 -0.832 -3.565 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.647 0.994 -5.573 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.072 0.658 -4.561 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.549 -0.526 -5.782 1.00 0.00 H new ATOM 183 N CYS A 15 8.081 -4.417 -2.329 1.00 0.00 N ATOM 184 CA CYS A 15 8.559 -5.488 -1.463 1.00 0.00 C ATOM 185 C CYS A 15 7.785 -6.778 -1.717 1.00 0.00 C ATOM 186 O CYS A 15 7.912 -7.747 -0.968 1.00 0.00 O ATOM 187 CB CYS A 15 8.427 -5.082 0.006 1.00 0.00 C ATOM 188 SG CYS A 15 6.780 -4.448 0.457 1.00 0.00 S ATOM 0 H CYS A 15 7.140 -4.088 -2.112 1.00 0.00 H new ATOM 0 HA CYS A 15 9.610 -5.664 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.657 -5.944 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.172 -4.318 0.229 1.00 0.00 H new ATOM 0 HG CYS A 15 6.734 -4.232 1.738 1.00 0.00 H new ATOM 193 N GLU A 16 6.985 -6.783 -2.779 1.00 0.00 N ATOM 194 CA GLU A 16 6.190 -7.954 -3.130 1.00 0.00 C ATOM 195 C GLU A 16 5.143 -8.243 -2.059 1.00 0.00 C ATOM 196 O GLU A 16 4.767 -9.395 -1.838 1.00 0.00 O ATOM 197 CB GLU A 16 7.095 -9.174 -3.318 1.00 0.00 C ATOM 198 CG GLU A 16 7.566 -9.368 -4.749 1.00 0.00 C ATOM 199 CD GLU A 16 6.476 -9.910 -5.653 1.00 0.00 C ATOM 200 OE1 GLU A 16 5.678 -10.747 -5.183 1.00 0.00 O ATOM 201 OE2 GLU A 16 6.422 -9.497 -6.831 1.00 0.00 O ATOM 0 H GLU A 16 6.870 -5.990 -3.410 1.00 0.00 H new ATOM 0 HA GLU A 16 5.675 -7.744 -4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.965 -9.074 -2.669 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.558 -10.067 -2.997 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.920 -8.415 -5.143 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.415 -10.052 -4.759 1.00 0.00 H new ATOM 208 N ARG A 17 4.677 -7.190 -1.396 1.00 0.00 N ATOM 209 CA ARG A 17 3.675 -7.330 -0.346 1.00 0.00 C ATOM 210 C ARG A 17 2.280 -7.485 -0.944 1.00 0.00 C ATOM 211 O ARG A 17 2.094 -7.363 -2.154 1.00 0.00 O ATOM 212 CB ARG A 17 3.710 -6.118 0.587 1.00 0.00 C ATOM 213 CG ARG A 17 4.615 -6.304 1.794 1.00 0.00 C ATOM 214 CD ARG A 17 3.861 -6.910 2.967 1.00 0.00 C ATOM 215 NE ARG A 17 4.729 -7.721 3.816 1.00 0.00 N ATOM 216 CZ ARG A 17 5.003 -8.999 3.579 1.00 0.00 C ATOM 217 NH1 ARG A 17 4.479 -9.608 2.524 1.00 0.00 N ATOM 218 NH2 ARG A 17 5.803 -9.670 4.398 1.00 0.00 N ATOM 0 H ARG A 17 4.977 -6.230 -1.567 1.00 0.00 H new ATOM 0 HA ARG A 17 3.908 -8.227 0.227 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.044 -5.246 0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.698 -5.906 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.452 -6.948 1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.034 -5.342 2.088 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.415 -6.113 3.562 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.043 -7.525 2.593 1.00 0.00 H new ATOM 0 HE ARG A 17 5.148 -7.282 4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.864 -9.095 1.892 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.691 -10.589 2.344 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.208 -9.204 5.210 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.013 -10.651 4.215 1.00 0.00 H new ATOM 232 N LYS A 18 1.301 -7.756 -0.086 1.00 0.00 N ATOM 233 CA LYS A 18 -0.078 -7.927 -0.527 1.00 0.00 C ATOM 234 C LYS A 18 -1.055 -7.440 0.538 1.00 0.00 C ATOM 235 O LYS A 18 -0.849 -7.663 1.732 1.00 0.00 O ATOM 236 CB LYS A 18 -0.352 -9.397 -0.852 1.00 0.00 C ATOM 237 CG LYS A 18 -0.052 -9.768 -2.294 1.00 0.00 C ATOM 238 CD LYS A 18 -1.276 -9.602 -3.179 1.00 0.00 C ATOM 239 CE LYS A 18 -1.167 -10.439 -4.444 1.00 0.00 C ATOM 240 NZ LYS A 18 -1.647 -11.833 -4.230 1.00 0.00 N ATOM 0 H LYS A 18 1.438 -7.862 0.919 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.222 -7.329 -1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.248 -10.024 -0.192 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.398 -9.619 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.758 -9.143 -2.670 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.294 -10.800 -2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.169 -9.892 -2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.394 -8.552 -3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.749 -9.973 -5.239 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.130 -10.459 -4.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.556 -12.371 -5.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.076 -12.287 -3.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.644 -11.815 -3.936 1.00 0.00 H new ATOM 254 N PHE A 19 -2.119 -6.777 0.100 1.00 0.00 N ATOM 255 CA PHE A 19 -3.128 -6.259 1.017 1.00 0.00 C ATOM 256 C PHE A 19 -4.532 -6.614 0.536 1.00 0.00 C ATOM 257 O PHE A 19 -4.705 -7.211 -0.526 1.00 0.00 O ATOM 258 CB PHE A 19 -2.992 -4.741 1.154 1.00 0.00 C ATOM 259 CG PHE A 19 -1.624 -4.299 1.588 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.612 -4.120 0.659 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.350 -4.061 2.926 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.648 -3.714 1.056 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.092 -3.654 3.329 1.00 0.00 C ATOM 264 CZ PHE A 19 0.908 -3.479 2.392 1.00 0.00 C ATOM 0 H PHE A 19 -2.306 -6.585 -0.884 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.969 -6.720 1.992 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.229 -4.275 0.198 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.727 -4.382 1.875 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.810 -4.300 -0.387 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.129 -4.195 3.662 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.429 -3.581 0.322 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.109 -3.473 4.375 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.891 -3.159 2.704 1.00 0.00 H new ATOM 274 N LYS A 20 -5.533 -6.241 1.327 1.00 0.00 N ATOM 275 CA LYS A 20 -6.923 -6.518 0.984 1.00 0.00 C ATOM 276 C LYS A 20 -7.602 -5.275 0.417 1.00 0.00 C ATOM 277 O LYS A 20 -8.384 -5.361 -0.528 1.00 0.00 O ATOM 278 CB LYS A 20 -7.685 -7.011 2.217 1.00 0.00 C ATOM 279 CG LYS A 20 -7.064 -8.236 2.866 1.00 0.00 C ATOM 280 CD LYS A 20 -7.956 -8.800 3.959 1.00 0.00 C ATOM 281 CE LYS A 20 -9.208 -9.441 3.381 1.00 0.00 C ATOM 282 NZ LYS A 20 -9.944 -10.239 4.401 1.00 0.00 N ATOM 0 H LYS A 20 -5.407 -5.746 2.210 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.935 -7.297 0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.732 -6.206 2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.711 -7.242 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.887 -9.000 2.109 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.093 -7.974 3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.402 -9.539 4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.238 -8.003 4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.863 -8.665 2.985 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.934 -10.084 2.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.791 -10.660 3.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.328 -10.995 4.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.228 -9.620 5.187 1.00 0.00 H new ATOM 296 N ASN A 21 -7.295 -4.121 1.001 1.00 0.00 N ATOM 297 CA ASN A 21 -7.876 -2.860 0.553 1.00 0.00 C ATOM 298 C ASN A 21 -6.833 -2.005 -0.161 1.00 0.00 C ATOM 299 O ASN A 21 -5.652 -2.035 0.183 1.00 0.00 O ATOM 300 CB ASN A 21 -8.456 -2.091 1.741 1.00 0.00 C ATOM 301 CG ASN A 21 -8.937 -3.012 2.846 1.00 0.00 C ATOM 302 OD1 ASN A 21 -8.046 -3.336 3.776 1.00 0.00 O flip ATOM 303 ND2 ASN A 21 -10.097 -3.425 2.864 1.00 0.00 N flip ATOM 0 H ASN A 21 -6.648 -4.033 1.785 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.678 -3.087 -0.150 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.698 -1.416 2.138 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.286 -1.473 1.400 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.748 -3.150 2.128 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.407 -4.042 3.615 1.00 0.00 H new ATOM 310 N GLU A 22 -7.280 -1.244 -1.155 1.00 0.00 N ATOM 311 CA GLU A 22 -6.385 -0.380 -1.916 1.00 0.00 C ATOM 312 C GLU A 22 -5.612 0.554 -0.990 1.00 0.00 C ATOM 313 O GLU A 22 -4.421 0.796 -1.187 1.00 0.00 O ATOM 314 CB GLU A 22 -7.177 0.437 -2.939 1.00 0.00 C ATOM 315 CG GLU A 22 -6.332 0.954 -4.091 1.00 0.00 C ATOM 316 CD GLU A 22 -6.952 2.156 -4.776 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.634 2.945 -4.088 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.757 2.308 -6.000 1.00 0.00 O ATOM 0 H GLU A 22 -8.255 -1.208 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.671 -1.013 -2.442 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.982 -0.179 -3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.643 1.283 -2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.343 1.222 -3.719 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.193 0.157 -4.821 1.00 0.00 H new ATOM 325 N LEU A 23 -6.299 1.078 0.019 1.00 0.00 N ATOM 326 CA LEU A 23 -5.679 1.987 0.977 1.00 0.00 C ATOM 327 C LEU A 23 -4.561 1.289 1.745 1.00 0.00 C ATOM 328 O LEU A 23 -3.427 1.765 1.780 1.00 0.00 O ATOM 329 CB LEU A 23 -6.727 2.524 1.953 1.00 0.00 C ATOM 330 CG LEU A 23 -6.187 3.161 3.234 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.961 4.651 3.035 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.140 2.914 4.395 1.00 0.00 C ATOM 0 H LEU A 23 -7.286 0.889 0.195 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.248 2.821 0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.335 3.263 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.390 1.704 2.230 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.229 2.698 3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.577 5.087 3.957 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.240 4.806 2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.904 5.130 2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.740 3.374 5.298 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.113 3.349 4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.251 1.841 4.553 1.00 0.00 H new ATOM 344 N ASP A 24 -4.890 0.157 2.358 1.00 0.00 N ATOM 345 CA ASP A 24 -3.913 -0.609 3.124 1.00 0.00 C ATOM 346 C ASP A 24 -2.626 -0.798 2.328 1.00 0.00 C ATOM 347 O ASP A 24 -1.536 -0.858 2.897 1.00 0.00 O ATOM 348 CB ASP A 24 -4.492 -1.970 3.512 1.00 0.00 C ATOM 349 CG ASP A 24 -3.907 -2.501 4.806 1.00 0.00 C ATOM 350 OD1 ASP A 24 -3.520 -1.680 5.662 1.00 0.00 O ATOM 351 OD2 ASP A 24 -3.835 -3.739 4.961 1.00 0.00 O ATOM 0 H ASP A 24 -5.825 -0.250 2.340 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.679 -0.050 4.030 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.574 -1.886 3.614 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.302 -2.684 2.711 1.00 0.00 H new ATOM 356 N ARG A 25 -2.760 -0.891 1.009 1.00 0.00 N ATOM 357 CA ARG A 25 -1.607 -1.075 0.135 1.00 0.00 C ATOM 358 C ARG A 25 -1.004 0.269 -0.260 1.00 0.00 C ATOM 359 O ARG A 25 0.216 0.411 -0.351 1.00 0.00 O ATOM 360 CB ARG A 25 -2.011 -1.853 -1.118 1.00 0.00 C ATOM 361 CG ARG A 25 -0.829 -2.411 -1.895 1.00 0.00 C ATOM 362 CD ARG A 25 -0.314 -1.412 -2.919 1.00 0.00 C ATOM 363 NE ARG A 25 -1.330 -1.073 -3.912 1.00 0.00 N ATOM 364 CZ ARG A 25 -1.048 -0.572 -5.110 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.212 -0.353 -5.461 1.00 0.00 N ATOM 366 NH2 ARG A 25 -2.027 -0.289 -5.959 1.00 0.00 N ATOM 0 H ARG A 25 -3.655 -0.842 0.522 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.855 -1.644 0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.666 -2.675 -0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.589 -1.199 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.028 -2.671 -1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.125 -3.331 -2.399 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.011 -0.505 -2.409 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.560 -1.826 -3.422 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.309 -1.229 -3.673 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.968 -0.569 -4.811 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.426 0.032 -6.381 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.997 -0.456 -5.692 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.810 0.096 -6.878 1.00 0.00 H new ATOM 380 N ASP A 26 -1.866 1.253 -0.493 1.00 0.00 N ATOM 381 CA ASP A 26 -1.418 2.586 -0.878 1.00 0.00 C ATOM 382 C ASP A 26 -0.581 3.219 0.230 1.00 0.00 C ATOM 383 O ASP A 26 0.613 3.463 0.057 1.00 0.00 O ATOM 384 CB ASP A 26 -2.619 3.478 -1.199 1.00 0.00 C ATOM 385 CG ASP A 26 -3.102 3.306 -2.626 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.305 2.846 -3.470 1.00 0.00 O ATOM 387 OD2 ASP A 26 -4.276 3.633 -2.899 1.00 0.00 O ATOM 0 H ASP A 26 -2.879 1.152 -0.422 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.797 2.491 -1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.433 3.247 -0.512 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.348 4.521 -1.033 1.00 0.00 H new ATOM 392 N ARG A 27 -1.217 3.484 1.367 1.00 0.00 N ATOM 393 CA ARG A 27 -0.531 4.091 2.501 1.00 0.00 C ATOM 394 C ARG A 27 0.762 3.345 2.818 1.00 0.00 C ATOM 395 O ARG A 27 1.715 3.926 3.337 1.00 0.00 O ATOM 396 CB ARG A 27 -1.442 4.098 3.730 1.00 0.00 C ATOM 397 CG ARG A 27 -1.707 2.714 4.300 1.00 0.00 C ATOM 398 CD ARG A 27 -2.180 2.787 5.744 1.00 0.00 C ATOM 399 NE ARG A 27 -2.016 1.513 6.439 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.834 0.991 6.747 1.00 0.00 C ATOM 401 NH1 ARG A 27 0.281 1.630 6.425 1.00 0.00 N ATOM 402 NH2 ARG A 27 -0.767 -0.174 7.380 1.00 0.00 N ATOM 0 H ARG A 27 -2.205 3.288 1.527 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.281 5.118 2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.990 4.720 4.503 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.393 4.560 3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.459 2.208 3.695 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.797 2.116 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.621 3.561 6.270 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.230 3.080 5.767 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.855 0.996 6.702 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.233 2.526 5.939 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.187 1.226 6.663 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.623 -0.669 7.630 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.141 -0.575 7.616 1.00 0.00 H new ATOM 416 N HIS A 28 0.787 2.054 2.502 1.00 0.00 N ATOM 417 CA HIS A 28 1.963 1.228 2.752 1.00 0.00 C ATOM 418 C HIS A 28 3.138 1.681 1.891 1.00 0.00 C ATOM 419 O HIS A 28 4.262 1.806 2.375 1.00 0.00 O ATOM 420 CB HIS A 28 1.648 -0.242 2.474 1.00 0.00 C ATOM 421 CG HIS A 28 2.855 -1.057 2.123 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.702 -1.594 3.070 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.355 -1.426 0.921 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.671 -2.257 2.465 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.483 -2.171 1.160 1.00 0.00 N ATOM 0 H HIS A 28 0.006 1.557 2.072 1.00 0.00 H new ATOM 0 HA HIS A 28 2.239 1.340 3.800 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.170 -0.675 3.353 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.929 -0.303 1.657 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.597 -1.495 4.080 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.943 -1.180 -0.047 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.479 -2.780 2.954 1.00 0.00 H new ATOM 433 N MET A 29 2.869 1.925 0.613 1.00 0.00 N ATOM 434 CA MET A 29 3.905 2.365 -0.315 1.00 0.00 C ATOM 435 C MET A 29 4.762 3.463 0.307 1.00 0.00 C ATOM 436 O MET A 29 5.962 3.551 0.045 1.00 0.00 O ATOM 437 CB MET A 29 3.275 2.868 -1.615 1.00 0.00 C ATOM 438 CG MET A 29 2.272 1.898 -2.220 1.00 0.00 C ATOM 439 SD MET A 29 2.185 2.020 -4.017 1.00 0.00 S ATOM 440 CE MET A 29 3.823 1.456 -4.474 1.00 0.00 C ATOM 0 H MET A 29 1.943 1.826 0.196 1.00 0.00 H new ATOM 0 HA MET A 29 4.545 1.511 -0.537 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.778 3.819 -1.424 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.065 3.061 -2.341 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.544 0.880 -1.942 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.286 2.091 -1.798 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.201 2.064 -5.295 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.491 1.547 -3.618 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.774 0.413 -4.787 1.00 0.00 H new ATOM 450 N LEU A 30 4.138 4.298 1.130 1.00 0.00 N ATOM 451 CA LEU A 30 4.844 5.391 1.789 1.00 0.00 C ATOM 452 C LEU A 30 6.109 4.887 2.477 1.00 0.00 C ATOM 453 O LEU A 30 7.173 5.497 2.368 1.00 0.00 O ATOM 454 CB LEU A 30 3.931 6.071 2.811 1.00 0.00 C ATOM 455 CG LEU A 30 2.548 6.483 2.306 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.689 6.990 3.455 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.670 7.542 1.221 1.00 0.00 C ATOM 0 H LEU A 30 3.145 4.239 1.357 1.00 0.00 H new ATOM 0 HA LEU A 30 5.131 6.116 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.801 5.397 3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.438 6.960 3.187 1.00 0.00 H new ATOM 0 HG LEU A 30 2.063 5.606 1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.708 7.279 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.573 6.201 4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.169 7.854 3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.676 7.823 0.873 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.175 8.420 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.247 7.143 0.386 1.00 0.00 H new ATOM 469 N VAL A 31 5.986 3.768 3.184 1.00 0.00 N ATOM 470 CA VAL A 31 7.120 3.179 3.886 1.00 0.00 C ATOM 471 C VAL A 31 8.372 3.193 3.017 1.00 0.00 C ATOM 472 O VAL A 31 9.483 3.381 3.513 1.00 0.00 O ATOM 473 CB VAL A 31 6.823 1.730 4.316 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.483 1.650 5.031 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.850 0.801 3.112 1.00 0.00 C ATOM 0 H VAL A 31 5.112 3.251 3.286 1.00 0.00 H new ATOM 0 HA VAL A 31 7.292 3.786 4.775 1.00 0.00 H new ATOM 0 HB VAL A 31 7.599 1.409 5.011 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.290 0.619 5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.505 2.284 5.917 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.693 1.989 4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.638 -0.218 3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.096 1.118 2.391 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.835 0.837 2.647 1.00 0.00 H new ATOM 485 N HIS A 32 8.185 2.993 1.716 1.00 0.00 N ATOM 486 CA HIS A 32 9.301 2.984 0.776 1.00 0.00 C ATOM 487 C HIS A 32 9.752 4.405 0.455 1.00 0.00 C ATOM 488 O HIS A 32 10.927 4.742 0.600 1.00 0.00 O ATOM 489 CB HIS A 32 8.905 2.259 -0.511 1.00 0.00 C ATOM 490 CG HIS A 32 8.270 0.923 -0.274 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.856 -0.065 0.488 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.091 0.415 -0.704 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.067 -1.123 0.516 1.00 0.00 C ATOM 494 NE2 HIS A 32 6.989 -0.858 -0.200 1.00 0.00 N ATOM 0 H HIS A 32 7.272 2.835 1.289 1.00 0.00 H new ATOM 0 HA HIS A 32 10.132 2.454 1.242 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.214 2.886 -1.074 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.792 2.126 -1.131 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.759 0.010 0.957 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.366 0.917 -1.327 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.269 -2.048 1.036 1.00 0.00 H new