USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 CYS SG : rot 130:sc= -0.638 USER MOD Set 1.2: A 16 CYS SG : rot -64:sc= -1.55 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.3! X(o=-7.1!,f=-7) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.65! C(o=-7.1!,f=-7.9!) USER MOD Single : A 14 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.85) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -4.05! C(o=-4.1!,f=-8.5!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0399 USER MOD Single : A 25 CYS SG : rot -102:sc= 1.01 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.431 -8.197 -0.755 1.00 0.00 N ATOM 111 CA PRO A 10 -8.957 -7.125 0.126 1.00 0.00 C ATOM 112 C PRO A 10 -7.629 -6.537 -0.339 1.00 0.00 C ATOM 113 O PRO A 10 -6.929 -7.132 -1.160 1.00 0.00 O ATOM 114 CB PRO A 10 -8.788 -7.825 1.477 1.00 0.00 C ATOM 115 CG PRO A 10 -8.561 -9.257 1.136 1.00 0.00 C ATOM 116 CD PRO A 10 -9.362 -9.519 -0.109 1.00 0.00 C ATOM 0 HA PRO A 10 -9.648 -6.282 0.150 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.947 -7.413 2.034 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.674 -7.702 2.100 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.502 -9.455 0.968 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.881 -9.907 1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.878 -10.255 -0.751 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.354 -9.904 0.125 1.00 0.00 H new ATOM 124 N LEU A 11 -7.288 -5.367 0.189 1.00 0.00 N ATOM 125 CA LEU A 11 -6.043 -4.698 -0.171 1.00 0.00 C ATOM 126 C LEU A 11 -4.964 -4.954 0.876 1.00 0.00 C ATOM 127 O LEU A 11 -4.990 -4.376 1.963 1.00 0.00 O ATOM 128 CB LEU A 11 -6.275 -3.194 -0.324 1.00 0.00 C ATOM 129 CG LEU A 11 -7.370 -2.781 -1.308 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.432 -1.266 -1.432 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.134 -3.419 -2.669 1.00 0.00 C ATOM 0 H LEU A 11 -7.857 -4.862 0.868 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.703 -5.106 -1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.520 -2.783 0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.339 -2.732 -0.638 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.327 -3.134 -0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.217 -0.990 -2.136 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.650 -0.830 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.474 -0.891 -1.791 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.923 -3.113 -3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.169 -3.097 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.141 -4.504 -2.568 1.00 0.00 H new ATOM 143 N VAL A 12 -4.016 -5.823 0.542 1.00 0.00 N ATOM 144 CA VAL A 12 -2.926 -6.153 1.452 1.00 0.00 C ATOM 145 C VAL A 12 -1.570 -5.895 0.803 1.00 0.00 C ATOM 146 O VAL A 12 -1.298 -6.369 -0.301 1.00 0.00 O ATOM 147 CB VAL A 12 -2.995 -7.625 1.901 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.321 -8.528 0.721 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.689 -8.043 2.560 1.00 0.00 C ATOM 0 H VAL A 12 -3.981 -6.312 -0.353 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.037 -5.509 2.324 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.794 -7.726 2.636 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.366 -9.564 1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.284 -8.242 0.299 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.547 -8.426 -0.040 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.756 -9.086 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.870 -7.928 1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.504 -7.416 3.432 1.00 0.00 H new ATOM 159 N CYS A 13 -0.723 -5.141 1.495 1.00 0.00 N ATOM 160 CA CYS A 13 0.605 -4.819 0.987 1.00 0.00 C ATOM 161 C CYS A 13 1.392 -6.089 0.678 1.00 0.00 C ATOM 162 O CYS A 13 1.724 -6.860 1.578 1.00 0.00 O ATOM 163 CB CYS A 13 1.369 -3.966 2.002 1.00 0.00 C ATOM 164 SG CYS A 13 2.967 -3.338 1.392 1.00 0.00 S ATOM 0 H CYS A 13 -0.933 -4.741 2.410 1.00 0.00 H new ATOM 0 HA CYS A 13 0.486 -4.253 0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.745 -3.121 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.542 -4.558 2.901 1.00 0.00 H new ATOM 0 HG CYS A 13 3.042 -2.059 1.609 1.00 0.00 H new ATOM 169 N ASN A 14 1.687 -6.300 -0.601 1.00 0.00 N ATOM 170 CA ASN A 14 2.435 -7.476 -1.029 1.00 0.00 C ATOM 171 C ASN A 14 3.896 -7.378 -0.599 1.00 0.00 C ATOM 172 O ASN A 14 4.695 -8.271 -0.878 1.00 0.00 O ATOM 173 CB ASN A 14 2.348 -7.636 -2.548 1.00 0.00 C ATOM 174 CG ASN A 14 3.027 -8.902 -3.035 1.00 0.00 C ATOM 175 OD1 ASN A 14 4.193 -8.882 -3.430 1.00 0.00 O ATOM 176 ND2 ASN A 14 2.297 -10.011 -3.011 1.00 0.00 N ATOM 0 H ASN A 14 1.419 -5.672 -1.359 1.00 0.00 H new ATOM 0 HA ASN A 14 1.993 -8.351 -0.552 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.301 -7.649 -2.850 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.807 -6.772 -3.029 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.699 -10.893 -3.328 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.334 -9.981 -2.675 1.00 0.00 H new ATOM 183 N GLU A 15 4.235 -6.288 0.081 1.00 0.00 N ATOM 184 CA GLU A 15 5.600 -6.074 0.549 1.00 0.00 C ATOM 185 C GLU A 15 5.767 -6.567 1.983 1.00 0.00 C ATOM 186 O GLU A 15 6.750 -7.231 2.312 1.00 0.00 O ATOM 187 CB GLU A 15 5.966 -4.591 0.462 1.00 0.00 C ATOM 188 CG GLU A 15 5.597 -3.949 -0.866 1.00 0.00 C ATOM 189 CD GLU A 15 6.018 -2.495 -0.948 1.00 0.00 C ATOM 190 OE1 GLU A 15 5.236 -1.625 -0.511 1.00 0.00 O ATOM 191 OE2 GLU A 15 7.131 -2.228 -1.449 1.00 0.00 O ATOM 0 H GLU A 15 3.584 -5.540 0.320 1.00 0.00 H new ATOM 0 HA GLU A 15 6.271 -6.645 -0.093 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.465 -4.054 1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.038 -4.480 0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.066 -4.506 -1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.519 -4.020 -1.013 1.00 0.00 H new ATOM 198 N CYS A 16 4.800 -6.237 2.832 1.00 0.00 N ATOM 199 CA CYS A 16 4.838 -6.645 4.231 1.00 0.00 C ATOM 200 C CYS A 16 3.722 -7.638 4.540 1.00 0.00 C ATOM 201 O CYS A 16 3.911 -8.583 5.304 1.00 0.00 O ATOM 202 CB CYS A 16 4.715 -5.423 5.144 1.00 0.00 C ATOM 203 SG CYS A 16 3.187 -4.462 4.898 1.00 0.00 S ATOM 0 H CYS A 16 3.980 -5.688 2.575 1.00 0.00 H new ATOM 0 HA CYS A 16 5.795 -7.133 4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.761 -5.752 6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.572 -4.771 4.978 1.00 0.00 H new ATOM 0 HG CYS A 16 3.178 -3.962 3.698 1.00 0.00 H new ATOM 208 N GLY A 17 2.557 -7.416 3.938 1.00 0.00 N ATOM 209 CA GLY A 17 1.427 -8.299 4.161 1.00 0.00 C ATOM 210 C GLY A 17 0.411 -7.710 5.119 1.00 0.00 C ATOM 211 O GLY A 17 -0.116 -8.410 5.985 1.00 0.00 O ATOM 0 H GLY A 17 2.376 -6.641 3.300 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.942 -8.512 3.208 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.785 -9.250 4.556 1.00 0.00 H new ATOM 215 N LYS A 18 0.134 -6.420 4.966 1.00 0.00 N ATOM 216 CA LYS A 18 -0.825 -5.736 5.825 1.00 0.00 C ATOM 217 C LYS A 18 -2.089 -5.377 5.050 1.00 0.00 C ATOM 218 O LYS A 18 -2.040 -4.633 4.070 1.00 0.00 O ATOM 219 CB LYS A 18 -0.200 -4.470 6.416 1.00 0.00 C ATOM 220 CG LYS A 18 -0.777 -4.079 7.765 1.00 0.00 C ATOM 221 CD LYS A 18 -0.086 -2.851 8.333 1.00 0.00 C ATOM 222 CE LYS A 18 -0.410 -2.660 9.807 1.00 0.00 C ATOM 223 NZ LYS A 18 0.057 -1.339 10.311 1.00 0.00 N ATOM 0 H LYS A 18 0.560 -5.827 4.254 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.096 -6.412 6.636 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.875 -4.620 6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.341 -3.645 5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.844 -3.882 7.662 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.672 -4.911 8.461 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.992 -2.948 8.206 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.395 -1.968 7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.486 -2.746 9.956 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.057 -3.456 10.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.183 -1.248 11.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.088 -1.267 10.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.407 -0.579 9.774 1.00 0.00 H new ATOM 237 N THR A 19 -3.223 -5.909 5.497 1.00 0.00 N ATOM 238 CA THR A 19 -4.500 -5.645 4.846 1.00 0.00 C ATOM 239 C THR A 19 -5.054 -4.285 5.254 1.00 0.00 C ATOM 240 O THR A 19 -4.723 -3.762 6.319 1.00 0.00 O ATOM 241 CB THR A 19 -5.538 -6.732 5.184 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.825 -6.716 6.586 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.031 -8.108 4.779 1.00 0.00 C ATOM 0 H THR A 19 -3.282 -6.525 6.308 1.00 0.00 H new ATOM 0 HA THR A 19 -4.315 -5.651 3.772 1.00 0.00 H new ATOM 0 HB THR A 19 -6.450 -6.520 4.626 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.487 -7.409 6.792 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.780 -8.859 5.027 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.842 -8.125 3.706 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.107 -8.327 5.314 1.00 0.00 H new ATOM 251 N PHE A 20 -5.900 -3.716 4.402 1.00 0.00 N ATOM 252 CA PHE A 20 -6.500 -2.415 4.675 1.00 0.00 C ATOM 253 C PHE A 20 -7.907 -2.331 4.088 1.00 0.00 C ATOM 254 O PHE A 20 -8.198 -2.939 3.058 1.00 0.00 O ATOM 255 CB PHE A 20 -5.629 -1.297 4.100 1.00 0.00 C ATOM 256 CG PHE A 20 -4.212 -1.325 4.598 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.861 -0.667 5.765 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.231 -2.010 3.899 1.00 0.00 C ATOM 259 CE1 PHE A 20 -2.558 -0.691 6.225 1.00 0.00 C ATOM 260 CE2 PHE A 20 -1.927 -2.038 4.354 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.590 -1.378 5.519 1.00 0.00 C ATOM 0 H PHE A 20 -6.186 -4.135 3.517 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.568 -2.294 5.756 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.625 -1.373 3.013 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.075 -0.334 4.351 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.614 -0.129 6.322 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.489 -2.528 2.987 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.297 -0.173 7.136 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.172 -2.575 3.799 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.571 -1.399 5.877 1.00 0.00 H new ATOM 271 N ARG A 21 -8.774 -1.575 4.753 1.00 0.00 N ATOM 272 CA ARG A 21 -10.151 -1.413 4.299 1.00 0.00 C ATOM 273 C ARG A 21 -10.324 -0.096 3.549 1.00 0.00 C ATOM 274 O ARG A 21 -11.444 0.308 3.237 1.00 0.00 O ATOM 275 CB ARG A 21 -11.111 -1.466 5.488 1.00 0.00 C ATOM 276 CG ARG A 21 -11.109 -0.201 6.330 1.00 0.00 C ATOM 277 CD ARG A 21 -12.400 -0.056 7.121 1.00 0.00 C ATOM 278 NE ARG A 21 -12.380 -0.844 8.350 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.121 -0.563 9.416 1.00 0.00 C ATOM 280 NH1 ARG A 21 -13.937 0.482 9.403 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.048 -1.328 10.497 1.00 0.00 N ATOM 0 H ARG A 21 -8.548 -1.065 5.607 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.382 -2.232 3.618 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -12.121 -1.646 5.120 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.846 -2.313 6.120 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.261 -0.220 7.015 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.977 0.667 5.684 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.559 0.994 7.366 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.241 -0.370 6.503 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.763 -1.655 8.392 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.997 1.072 8.573 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.505 0.696 10.223 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.422 -2.133 10.511 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.618 -1.111 11.315 1.00 0.00 H new ATOM 295 N GLN A 22 -9.209 0.569 3.265 1.00 0.00 N ATOM 296 CA GLN A 22 -9.239 1.841 2.553 1.00 0.00 C ATOM 297 C GLN A 22 -8.137 1.902 1.500 1.00 0.00 C ATOM 298 O GLN A 22 -6.951 1.846 1.825 1.00 0.00 O ATOM 299 CB GLN A 22 -9.086 3.003 3.536 1.00 0.00 C ATOM 300 CG GLN A 22 -9.927 2.851 4.793 1.00 0.00 C ATOM 301 CD GLN A 22 -9.188 2.133 5.906 1.00 0.00 C ATOM 302 OE1 GLN A 22 -8.316 1.301 5.652 1.00 0.00 O ATOM 303 NE2 GLN A 22 -9.533 2.451 7.148 1.00 0.00 N ATOM 0 H GLN A 22 -8.274 0.248 3.517 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.202 1.924 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.037 3.093 3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.361 3.931 3.035 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.233 3.837 5.142 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.837 2.301 4.553 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.261 3.146 7.313 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.070 2.000 7.937 1.00 0.00 H new ATOM 312 N SER A 23 -8.537 2.016 0.238 1.00 0.00 N ATOM 313 CA SER A 23 -7.584 2.080 -0.864 1.00 0.00 C ATOM 314 C SER A 23 -6.516 3.136 -0.596 1.00 0.00 C ATOM 315 O SER A 23 -5.378 3.012 -1.049 1.00 0.00 O ATOM 316 CB SER A 23 -8.307 2.390 -2.175 1.00 0.00 C ATOM 317 OG SER A 23 -7.427 2.286 -3.281 1.00 0.00 O ATOM 0 H SER A 23 -9.515 2.066 -0.047 1.00 0.00 H new ATOM 0 HA SER A 23 -7.097 1.108 -0.948 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.142 1.701 -2.305 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.726 3.395 -2.134 1.00 0.00 H new ATOM 0 HG SER A 23 -7.914 2.488 -4.107 1.00 0.00 H new ATOM 323 N SER A 24 -6.892 4.175 0.142 1.00 0.00 N ATOM 324 CA SER A 24 -5.968 5.256 0.467 1.00 0.00 C ATOM 325 C SER A 24 -4.922 4.792 1.475 1.00 0.00 C ATOM 326 O SER A 24 -3.739 5.113 1.352 1.00 0.00 O ATOM 327 CB SER A 24 -6.733 6.458 1.025 1.00 0.00 C ATOM 328 OG SER A 24 -7.266 6.172 2.307 1.00 0.00 O ATOM 0 H SER A 24 -7.830 4.292 0.526 1.00 0.00 H new ATOM 0 HA SER A 24 -5.457 5.552 -0.449 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.068 7.319 1.088 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.540 6.728 0.344 1.00 0.00 H new ATOM 0 HG SER A 24 -7.749 6.956 2.643 1.00 0.00 H new ATOM 334 N CYS A 25 -5.365 4.034 2.472 1.00 0.00 N ATOM 335 CA CYS A 25 -4.468 3.525 3.503 1.00 0.00 C ATOM 336 C CYS A 25 -3.320 2.734 2.884 1.00 0.00 C ATOM 337 O CYS A 25 -2.160 3.141 2.959 1.00 0.00 O ATOM 338 CB CYS A 25 -5.238 2.644 4.488 1.00 0.00 C ATOM 339 SG CYS A 25 -4.447 2.480 6.106 1.00 0.00 S ATOM 0 H CYS A 25 -6.340 3.758 2.588 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.050 4.377 4.039 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.237 3.058 4.624 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.360 1.652 4.053 1.00 0.00 H new ATOM 0 HG CYS A 25 -3.853 1.326 6.184 1.00 0.00 H new ATOM 345 N LEU A 26 -3.651 1.602 2.273 1.00 0.00 N ATOM 346 CA LEU A 26 -2.648 0.752 1.641 1.00 0.00 C ATOM 347 C LEU A 26 -1.685 1.582 0.797 1.00 0.00 C ATOM 348 O LEU A 26 -0.487 1.632 1.074 1.00 0.00 O ATOM 349 CB LEU A 26 -3.324 -0.308 0.770 1.00 0.00 C ATOM 350 CG LEU A 26 -2.402 -1.110 -0.148 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.600 -2.124 0.654 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.206 -1.805 -1.237 1.00 0.00 C ATOM 0 H LEU A 26 -4.606 1.251 2.202 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.079 0.257 2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.849 -1.005 1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.078 0.183 0.155 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.705 -0.420 -0.623 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.949 -2.686 -0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.994 -1.604 1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.281 -2.810 1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.533 -2.371 -1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.927 -2.483 -0.780 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.735 -1.059 -1.831 1.00 0.00 H new ATOM 364 N SER A 27 -2.218 2.232 -0.232 1.00 0.00 N ATOM 365 CA SER A 27 -1.406 3.059 -1.117 1.00 0.00 C ATOM 366 C SER A 27 -0.545 4.030 -0.316 1.00 0.00 C ATOM 367 O SER A 27 0.682 4.015 -0.411 1.00 0.00 O ATOM 368 CB SER A 27 -2.300 3.833 -2.088 1.00 0.00 C ATOM 369 OG SER A 27 -1.524 4.600 -2.993 1.00 0.00 O ATOM 0 H SER A 27 -3.209 2.202 -0.474 1.00 0.00 H new ATOM 0 HA SER A 27 -0.748 2.402 -1.685 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.929 3.136 -2.643 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.967 4.489 -1.529 1.00 0.00 H new ATOM 0 HG SER A 27 -2.118 5.084 -3.604 1.00 0.00 H new ATOM 375 N LYS A 28 -1.198 4.875 0.475 1.00 0.00 N ATOM 376 CA LYS A 28 -0.494 5.854 1.296 1.00 0.00 C ATOM 377 C LYS A 28 0.478 5.166 2.250 1.00 0.00 C ATOM 378 O LYS A 28 1.313 5.818 2.878 1.00 0.00 O ATOM 379 CB LYS A 28 -1.494 6.697 2.090 1.00 0.00 C ATOM 380 CG LYS A 28 -2.304 7.651 1.229 1.00 0.00 C ATOM 381 CD LYS A 28 -3.085 8.641 2.077 1.00 0.00 C ATOM 382 CE LYS A 28 -3.350 9.934 1.322 1.00 0.00 C ATOM 383 NZ LYS A 28 -4.630 9.881 0.562 1.00 0.00 N ATOM 0 H LYS A 28 -2.214 4.902 0.565 1.00 0.00 H new ATOM 0 HA LYS A 28 0.075 6.505 0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.175 6.033 2.621 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.955 7.270 2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.637 8.192 0.558 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.993 7.083 0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.032 8.195 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.529 8.858 2.989 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.380 10.766 2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.527 10.128 0.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.774 10.781 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.592 9.103 -0.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.419 9.722 1.221 1.00 0.00 H new ATOM 397 N HIS A 29 0.364 3.846 2.353 1.00 0.00 N ATOM 398 CA HIS A 29 1.235 3.070 3.229 1.00 0.00 C ATOM 399 C HIS A 29 2.406 2.481 2.449 1.00 0.00 C ATOM 400 O HIS A 29 3.529 2.422 2.948 1.00 0.00 O ATOM 401 CB HIS A 29 0.444 1.951 3.907 1.00 0.00 C ATOM 402 CG HIS A 29 1.261 0.727 4.189 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.718 0.401 5.449 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.700 -0.253 3.366 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.405 -0.726 5.388 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.409 -1.144 4.135 1.00 0.00 N ATOM 0 H HIS A 29 -0.322 3.291 1.841 1.00 0.00 H new ATOM 0 HA HIS A 29 1.631 3.740 3.993 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.030 2.325 4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.399 1.677 3.273 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.552 0.945 6.296 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.526 -0.322 2.302 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.882 -1.221 6.221 1.00 0.00 H new ATOM 414 N GLN A 30 2.134 2.046 1.222 1.00 0.00 N ATOM 415 CA GLN A 30 3.166 1.461 0.374 1.00 0.00 C ATOM 416 C GLN A 30 4.356 2.405 0.233 1.00 0.00 C ATOM 417 O GLN A 30 5.502 1.965 0.149 1.00 0.00 O ATOM 418 CB GLN A 30 2.595 1.132 -1.006 1.00 0.00 C ATOM 419 CG GLN A 30 1.540 0.037 -0.983 1.00 0.00 C ATOM 420 CD GLN A 30 1.315 -0.585 -2.347 1.00 0.00 C ATOM 421 OE1 GLN A 30 1.018 0.112 -3.318 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.454 -1.903 -2.427 1.00 0.00 N ATOM 0 H GLN A 30 1.209 2.088 0.794 1.00 0.00 H new ATOM 0 HA GLN A 30 3.510 0.541 0.846 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.160 2.035 -1.435 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.409 0.827 -1.664 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.842 -0.739 -0.279 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.600 0.451 -0.617 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.701 -2.441 -1.596 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.314 -2.377 -3.319 1.00 0.00 H new ATOM 431 N ARG A 31 4.074 3.704 0.208 1.00 0.00 N ATOM 432 CA ARG A 31 5.121 4.709 0.076 1.00 0.00 C ATOM 433 C ARG A 31 6.248 4.455 1.073 1.00 0.00 C ATOM 434 O ARG A 31 7.383 4.887 0.865 1.00 0.00 O ATOM 435 CB ARG A 31 4.543 6.109 0.290 1.00 0.00 C ATOM 436 CG ARG A 31 3.629 6.212 1.500 1.00 0.00 C ATOM 437 CD ARG A 31 3.484 7.652 1.968 1.00 0.00 C ATOM 438 NE ARG A 31 3.253 7.739 3.407 1.00 0.00 N ATOM 439 CZ ARG A 31 2.708 8.795 4.001 1.00 0.00 C ATOM 440 NH1 ARG A 31 2.339 9.847 3.284 1.00 0.00 N ATOM 441 NH2 ARG A 31 2.529 8.799 5.316 1.00 0.00 N ATOM 0 H ARG A 31 3.130 4.084 0.277 1.00 0.00 H new ATOM 0 HA ARG A 31 5.529 4.642 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.363 6.818 0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.988 6.404 -0.600 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.647 5.809 1.251 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.028 5.603 2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.385 8.209 1.711 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.656 8.124 1.439 1.00 0.00 H new ATOM 0 HE ARG A 31 3.525 6.946 3.988 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.473 9.847 2.273 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.921 10.656 3.743 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.810 7.991 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.111 9.610 5.771 1.00 0.00 H new ATOM 455 N ILE A 32 5.928 3.753 2.154 1.00 0.00 N ATOM 456 CA ILE A 32 6.913 3.442 3.182 1.00 0.00 C ATOM 457 C ILE A 32 7.979 2.489 2.651 1.00 0.00 C ATOM 458 O ILE A 32 9.148 2.577 3.026 1.00 0.00 O ATOM 459 CB ILE A 32 6.252 2.815 4.424 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.972 1.330 4.184 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.968 3.553 4.770 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.465 0.605 5.412 1.00 0.00 C ATOM 0 H ILE A 32 4.994 3.389 2.341 1.00 0.00 H new ATOM 0 HA ILE A 32 7.381 4.384 3.467 1.00 0.00 H new ATOM 0 HB ILE A 32 6.937 2.905 5.267 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.238 1.231 3.385 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.886 0.847 3.838 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.513 3.098 5.650 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.194 4.599 4.978 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.276 3.492 3.930 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.288 -0.443 5.169 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.208 0.672 6.207 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.534 1.062 5.746 1.00 0.00 H new ATOM 474 N HIS A 33 7.567 1.578 1.775 1.00 0.00 N ATOM 475 CA HIS A 33 8.487 0.609 1.190 1.00 0.00 C ATOM 476 C HIS A 33 9.114 1.159 -0.087 1.00 0.00 C ATOM 477 O HIS A 33 10.323 1.047 -0.295 1.00 0.00 O ATOM 478 CB HIS A 33 7.758 -0.701 0.891 1.00 0.00 C ATOM 479 CG HIS A 33 7.009 -1.252 2.065 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.632 -1.731 3.198 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.680 -1.395 2.279 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.719 -2.148 4.057 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.526 -1.954 3.524 1.00 0.00 N ATOM 0 H HIS A 33 6.603 1.491 1.455 1.00 0.00 H new ATOM 0 HA HIS A 33 9.282 0.417 1.911 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.061 -0.539 0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.483 -1.442 0.553 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.888 -1.121 1.598 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.915 -2.575 5.030 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.635 -2.182 3.965 1.00 0.00 H new