USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 396 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 29 LYS NZ :NH3+ 154:sc= 0.00542 (180deg=0) USER MOD Set 1.2: A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.292 K(o=0.29,f=-2.4!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0264 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0667) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.345 K(o=-0.34,f=-6.9!) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.416 F(o=-1.7,f=-0.42) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0174 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -4.55! C(o=-4.6!,f=-5.2!) USER MOD Single : A 42 LYS NZ :NH3+ -167:sc= -0.0263 (180deg=-0.178) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0.0131 X(o=0.013,f=-0.39) USER MOD Single : A 47 CYS SG : rot 80:sc= -1.7 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 118 N TRP A 12 -7.712 -0.669 -8.452 1.00 0.00 N ATOM 119 CA TRP A 12 -6.553 0.171 -8.170 1.00 0.00 C ATOM 120 C TRP A 12 -5.805 0.514 -9.453 1.00 0.00 C ATOM 121 O TRP A 12 -5.944 -0.172 -10.466 1.00 0.00 O ATOM 122 CB TRP A 12 -5.613 -0.534 -7.190 1.00 0.00 C ATOM 123 CG TRP A 12 -6.104 -0.510 -5.774 1.00 0.00 C ATOM 124 CD1 TRP A 12 -7.202 -1.152 -5.276 1.00 0.00 C ATOM 125 CD2 TRP A 12 -5.516 0.194 -4.675 1.00 0.00 C ATOM 126 NE1 TRP A 12 -7.331 -0.890 -3.934 1.00 0.00 N ATOM 127 CE2 TRP A 12 -6.309 -0.067 -3.540 1.00 0.00 C ATOM 128 CE3 TRP A 12 -4.396 1.018 -4.538 1.00 0.00 C ATOM 129 CZ2 TRP A 12 -6.017 0.467 -2.289 1.00 0.00 C ATOM 130 CZ3 TRP A 12 -4.107 1.548 -3.295 1.00 0.00 C ATOM 131 CH2 TRP A 12 -4.914 1.271 -2.183 1.00 0.00 C ATOM 0 HA TRP A 12 -6.908 1.098 -7.719 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.482 -1.570 -7.504 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.632 -0.061 -7.235 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.870 -1.774 -5.853 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.069 -1.250 -3.328 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.767 1.237 -5.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.639 0.255 -1.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.244 2.187 -3.178 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.661 1.700 -1.225 1.00 0.00 H new ATOM 142 N ARG A 13 -5.011 1.579 -9.403 1.00 0.00 N ATOM 143 CA ARG A 13 -4.242 2.014 -10.563 1.00 0.00 C ATOM 144 C ARG A 13 -2.746 1.989 -10.263 1.00 0.00 C ATOM 145 O ARG A 13 -2.334 2.044 -9.106 1.00 0.00 O ATOM 146 CB ARG A 13 -4.665 3.422 -10.984 1.00 0.00 C ATOM 147 CG ARG A 13 -6.144 3.540 -11.315 1.00 0.00 C ATOM 148 CD ARG A 13 -6.399 4.630 -12.345 1.00 0.00 C ATOM 149 NE ARG A 13 -5.729 4.352 -13.613 1.00 0.00 N ATOM 150 CZ ARG A 13 -6.111 4.870 -14.775 1.00 0.00 C ATOM 151 NH1 ARG A 13 -7.154 5.687 -14.829 1.00 0.00 N ATOM 152 NH2 ARG A 13 -5.450 4.570 -15.886 1.00 0.00 N ATOM 0 H ARG A 13 -4.884 2.156 -8.572 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.443 1.322 -11.381 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.424 4.120 -10.182 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.081 3.723 -11.854 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.510 2.586 -11.695 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.705 3.758 -10.406 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.472 4.725 -12.515 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.053 5.587 -11.954 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.924 3.726 -13.606 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.665 5.919 -13.977 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.445 6.084 -15.722 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.648 3.941 -15.848 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.744 4.968 -16.778 1.00 0.00 H new ATOM 166 N ASN A 14 -1.938 1.905 -11.316 1.00 0.00 N ATOM 167 CA ASN A 14 -0.488 1.871 -11.165 1.00 0.00 C ATOM 168 C ASN A 14 -0.024 2.899 -10.138 1.00 0.00 C ATOM 169 O ASN A 14 0.780 2.594 -9.256 1.00 0.00 O ATOM 170 CB ASN A 14 0.191 2.135 -12.510 1.00 0.00 C ATOM 171 CG ASN A 14 -0.546 3.171 -13.337 1.00 0.00 C ATOM 172 OD1 ASN A 14 -1.627 2.907 -13.863 1.00 0.00 O ATOM 173 ND2 ASN A 14 0.037 4.358 -13.454 1.00 0.00 N ATOM 0 H ASN A 14 -2.263 1.859 -12.282 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.207 0.879 -10.812 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.213 2.472 -12.338 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.253 1.203 -13.072 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.412 5.095 -13.997 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.934 4.533 -13.001 1.00 0.00 H new ATOM 180 N THR A 15 -0.536 4.120 -10.257 1.00 0.00 N ATOM 181 CA THR A 15 -0.174 5.194 -9.341 1.00 0.00 C ATOM 182 C THR A 15 -0.606 4.869 -7.915 1.00 0.00 C ATOM 183 O THR A 15 0.222 4.794 -7.008 1.00 0.00 O ATOM 184 CB THR A 15 -0.809 6.532 -9.764 1.00 0.00 C ATOM 185 OG1 THR A 15 -2.210 6.357 -10.002 1.00 0.00 O ATOM 186 CG2 THR A 15 -0.141 7.075 -11.019 1.00 0.00 C ATOM 0 H THR A 15 -1.203 4.390 -10.980 1.00 0.00 H new ATOM 0 HA THR A 15 0.911 5.288 -9.378 1.00 0.00 H new ATOM 0 HB THR A 15 -0.665 7.248 -8.955 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.606 7.213 -10.269 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.606 8.020 -11.299 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.920 7.235 -10.826 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.258 6.359 -11.832 1.00 0.00 H new ATOM 194 N GLU A 16 -1.908 4.675 -7.726 1.00 0.00 N ATOM 195 CA GLU A 16 -2.448 4.357 -6.409 1.00 0.00 C ATOM 196 C GLU A 16 -1.592 3.307 -5.708 1.00 0.00 C ATOM 197 O GLU A 16 -1.287 3.430 -4.522 1.00 0.00 O ATOM 198 CB GLU A 16 -3.889 3.857 -6.532 1.00 0.00 C ATOM 199 CG GLU A 16 -4.923 4.970 -6.518 1.00 0.00 C ATOM 200 CD GLU A 16 -5.423 5.285 -5.122 1.00 0.00 C ATOM 201 OE1 GLU A 16 -5.322 4.404 -4.242 1.00 0.00 O ATOM 202 OE2 GLU A 16 -5.916 6.412 -4.909 1.00 0.00 O ATOM 0 H GLU A 16 -2.607 4.732 -8.467 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.436 5.268 -5.810 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.990 3.290 -7.458 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.097 3.169 -5.713 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.489 5.869 -6.956 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.767 4.685 -7.146 1.00 0.00 H new ATOM 209 N ASP A 17 -1.207 2.274 -6.450 1.00 0.00 N ATOM 210 CA ASP A 17 -0.386 1.202 -5.902 1.00 0.00 C ATOM 211 C ASP A 17 1.008 1.712 -5.547 1.00 0.00 C ATOM 212 O ASP A 17 1.509 1.462 -4.451 1.00 0.00 O ATOM 213 CB ASP A 17 -0.281 0.049 -6.901 1.00 0.00 C ATOM 214 CG ASP A 17 -1.402 -0.959 -6.742 1.00 0.00 C ATOM 215 OD1 ASP A 17 -2.574 -0.534 -6.664 1.00 0.00 O ATOM 216 OD2 ASP A 17 -1.109 -2.172 -6.695 1.00 0.00 O ATOM 0 H ASP A 17 -1.451 2.157 -7.433 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.864 0.841 -4.992 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.297 0.448 -7.915 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.677 -0.454 -6.771 1.00 0.00 H new ATOM 221 N GLU A 18 1.626 2.427 -6.481 1.00 0.00 N ATOM 222 CA GLU A 18 2.962 2.970 -6.267 1.00 0.00 C ATOM 223 C GLU A 18 3.030 3.748 -4.955 1.00 0.00 C ATOM 224 O GLU A 18 3.950 3.562 -4.158 1.00 0.00 O ATOM 225 CB GLU A 18 3.361 3.879 -7.431 1.00 0.00 C ATOM 226 CG GLU A 18 3.578 3.134 -8.738 1.00 0.00 C ATOM 227 CD GLU A 18 3.328 4.004 -9.954 1.00 0.00 C ATOM 228 OE1 GLU A 18 3.980 5.064 -10.068 1.00 0.00 O ATOM 229 OE2 GLU A 18 2.482 3.627 -10.791 1.00 0.00 O ATOM 0 H GLU A 18 1.223 2.644 -7.393 1.00 0.00 H new ATOM 0 HA GLU A 18 3.660 2.135 -6.212 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.586 4.631 -7.576 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.276 4.410 -7.169 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.600 2.755 -8.771 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.916 2.269 -8.773 1.00 0.00 H new ATOM 236 N ILE A 19 2.049 4.618 -4.739 1.00 0.00 N ATOM 237 CA ILE A 19 1.997 5.423 -3.525 1.00 0.00 C ATOM 238 C ILE A 19 1.867 4.542 -2.287 1.00 0.00 C ATOM 239 O ILE A 19 2.596 4.715 -1.310 1.00 0.00 O ATOM 240 CB ILE A 19 0.821 6.417 -3.560 1.00 0.00 C ATOM 241 CG1 ILE A 19 0.968 7.373 -4.745 1.00 0.00 C ATOM 242 CG2 ILE A 19 0.745 7.193 -2.253 1.00 0.00 C ATOM 243 CD1 ILE A 19 -0.353 7.887 -5.274 1.00 0.00 C ATOM 0 H ILE A 19 1.280 4.783 -5.388 1.00 0.00 H new ATOM 0 HA ILE A 19 2.932 5.980 -3.475 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.106 5.857 -3.682 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.584 8.220 -4.444 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.499 6.863 -5.549 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.091 7.891 -2.293 1.00 0.00 H new ATOM 0 HG22 ILE A 19 0.599 6.499 -1.426 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.673 7.745 -2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.172 8.559 -6.113 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.963 7.047 -5.607 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.877 8.426 -4.484 1.00 0.00 H new ATOM 255 N LEU A 20 0.935 3.597 -2.335 1.00 0.00 N ATOM 256 CA LEU A 20 0.710 2.687 -1.218 1.00 0.00 C ATOM 257 C LEU A 20 1.981 1.915 -0.880 1.00 0.00 C ATOM 258 O LEU A 20 2.469 1.964 0.249 1.00 0.00 O ATOM 259 CB LEU A 20 -0.420 1.710 -1.550 1.00 0.00 C ATOM 260 CG LEU A 20 -0.671 0.602 -0.527 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.299 1.173 0.736 1.00 0.00 C ATOM 262 CD2 LEU A 20 -1.558 -0.482 -1.122 1.00 0.00 C ATOM 0 H LEU A 20 0.323 3.441 -3.136 1.00 0.00 H new ATOM 0 HA LEU A 20 0.426 3.281 -0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.341 2.279 -1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.202 1.246 -2.512 1.00 0.00 H new ATOM 0 HG LEU A 20 0.287 0.155 -0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.470 0.370 1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.628 1.912 1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.249 1.647 0.488 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.726 -1.262 -0.380 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.514 -0.049 -1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.070 -0.912 -1.997 1.00 0.00 H new ATOM 274 N LYS A 21 2.515 1.204 -1.867 1.00 0.00 N ATOM 275 CA LYS A 21 3.732 0.424 -1.677 1.00 0.00 C ATOM 276 C LYS A 21 4.780 1.227 -0.912 1.00 0.00 C ATOM 277 O LYS A 21 5.121 0.898 0.223 1.00 0.00 O ATOM 278 CB LYS A 21 4.298 -0.015 -3.029 1.00 0.00 C ATOM 279 CG LYS A 21 3.709 -1.318 -3.541 1.00 0.00 C ATOM 280 CD LYS A 21 4.088 -1.570 -4.991 1.00 0.00 C ATOM 281 CE LYS A 21 3.060 -0.982 -5.946 1.00 0.00 C ATOM 282 NZ LYS A 21 3.656 -0.660 -7.272 1.00 0.00 N ATOM 0 H LYS A 21 2.124 1.152 -2.808 1.00 0.00 H new ATOM 0 HA LYS A 21 3.479 -0.460 -1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.114 0.770 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.379 -0.124 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.060 -2.145 -2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.623 -1.289 -3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.066 -1.134 -5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.176 -2.643 -5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.241 -1.689 -6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.634 -0.078 -5.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.924 -0.262 -7.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.421 0.034 -7.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.040 -1.527 -7.700 1.00 0.00 H new ATOM 296 N ALA A 22 5.285 2.283 -1.542 1.00 0.00 N ATOM 297 CA ALA A 22 6.290 3.135 -0.919 1.00 0.00 C ATOM 298 C ALA A 22 5.882 3.520 0.498 1.00 0.00 C ATOM 299 O ALA A 22 6.579 3.206 1.462 1.00 0.00 O ATOM 300 CB ALA A 22 6.520 4.382 -1.761 1.00 0.00 C ATOM 0 H ALA A 22 5.014 2.569 -2.483 1.00 0.00 H new ATOM 0 HA ALA A 22 7.221 2.572 -0.860 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.273 5.009 -1.284 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.865 4.092 -2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.587 4.939 -1.849 1.00 0.00 H new ATOM 306 N ALA A 23 4.747 4.202 0.618 1.00 0.00 N ATOM 307 CA ALA A 23 4.246 4.629 1.919 1.00 0.00 C ATOM 308 C ALA A 23 4.384 3.516 2.952 1.00 0.00 C ATOM 309 O ALA A 23 4.915 3.729 4.042 1.00 0.00 O ATOM 310 CB ALA A 23 2.794 5.070 1.806 1.00 0.00 C ATOM 0 H ALA A 23 4.157 4.470 -0.170 1.00 0.00 H new ATOM 0 HA ALA A 23 4.846 5.475 2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.433 5.386 2.785 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.720 5.902 1.106 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.188 4.238 1.447 1.00 0.00 H new ATOM 316 N VAL A 24 3.902 2.327 2.603 1.00 0.00 N ATOM 317 CA VAL A 24 3.972 1.180 3.500 1.00 0.00 C ATOM 318 C VAL A 24 5.406 0.917 3.944 1.00 0.00 C ATOM 319 O VAL A 24 5.644 0.420 5.045 1.00 0.00 O ATOM 320 CB VAL A 24 3.411 -0.090 2.832 1.00 0.00 C ATOM 321 CG1 VAL A 24 3.427 -1.257 3.807 1.00 0.00 C ATOM 322 CG2 VAL A 24 2.004 0.160 2.310 1.00 0.00 C ATOM 0 H VAL A 24 3.459 2.133 1.705 1.00 0.00 H new ATOM 0 HA VAL A 24 3.364 1.422 4.372 1.00 0.00 H new ATOM 0 HB VAL A 24 4.048 -0.346 1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.027 -2.145 3.318 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.451 -1.449 4.128 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.814 -1.014 4.675 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.623 -0.747 1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.353 0.441 3.138 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.026 0.966 1.576 1.00 0.00 H new ATOM 332 N MET A 25 6.358 1.253 3.081 1.00 0.00 N ATOM 333 CA MET A 25 7.771 1.054 3.385 1.00 0.00 C ATOM 334 C MET A 25 8.290 2.158 4.300 1.00 0.00 C ATOM 335 O MET A 25 9.114 1.912 5.181 1.00 0.00 O ATOM 336 CB MET A 25 8.592 1.015 2.095 1.00 0.00 C ATOM 337 CG MET A 25 7.928 0.230 0.975 1.00 0.00 C ATOM 338 SD MET A 25 9.121 -0.550 -0.128 1.00 0.00 S ATOM 339 CE MET A 25 8.836 -2.281 0.233 1.00 0.00 C ATOM 0 H MET A 25 6.178 1.664 2.165 1.00 0.00 H new ATOM 0 HA MET A 25 7.875 0.100 3.901 1.00 0.00 H new ATOM 0 HB2 MET A 25 8.770 2.036 1.756 1.00 0.00 H new ATOM 0 HB3 MET A 25 9.567 0.575 2.307 1.00 0.00 H new ATOM 0 HG2 MET A 25 7.283 -0.536 1.406 1.00 0.00 H new ATOM 0 HG3 MET A 25 7.288 0.898 0.398 1.00 0.00 H new ATOM 0 HE1 MET A 25 9.502 -2.894 -0.374 1.00 0.00 H new ATOM 0 HE2 MET A 25 9.031 -2.469 1.289 1.00 0.00 H new ATOM 0 HE3 MET A 25 7.801 -2.535 0.004 1.00 0.00 H new ATOM 349 N LYS A 26 7.805 3.376 4.084 1.00 0.00 N ATOM 350 CA LYS A 26 8.219 4.519 4.889 1.00 0.00 C ATOM 351 C LYS A 26 7.570 4.476 6.269 1.00 0.00 C ATOM 352 O LYS A 26 8.259 4.455 7.289 1.00 0.00 O ATOM 353 CB LYS A 26 7.853 5.826 4.183 1.00 0.00 C ATOM 354 CG LYS A 26 8.453 7.059 4.836 1.00 0.00 C ATOM 355 CD LYS A 26 7.838 8.336 4.287 1.00 0.00 C ATOM 356 CE LYS A 26 8.640 9.562 4.697 1.00 0.00 C ATOM 357 NZ LYS A 26 9.918 9.667 3.939 1.00 0.00 N ATOM 0 H LYS A 26 7.124 3.597 3.357 1.00 0.00 H new ATOM 0 HA LYS A 26 9.301 4.471 5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.187 5.775 3.147 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.768 5.927 4.164 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.297 7.013 5.914 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.530 7.072 4.670 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.789 8.279 3.200 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.814 8.432 4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.044 10.459 4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.854 9.516 5.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.337 10.607 4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.579 8.935 4.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.732 9.533 2.925 1.00 0.00 H new ATOM 371 N TYR A 27 6.242 4.462 6.294 1.00 0.00 N ATOM 372 CA TYR A 27 5.501 4.423 7.549 1.00 0.00 C ATOM 373 C TYR A 27 5.432 3.000 8.096 1.00 0.00 C ATOM 374 O TYR A 27 5.194 2.791 9.285 1.00 0.00 O ATOM 375 CB TYR A 27 4.088 4.973 7.348 1.00 0.00 C ATOM 376 CG TYR A 27 4.036 6.199 6.464 1.00 0.00 C ATOM 377 CD1 TYR A 27 4.867 7.287 6.702 1.00 0.00 C ATOM 378 CD2 TYR A 27 3.154 6.270 5.393 1.00 0.00 C ATOM 379 CE1 TYR A 27 4.822 8.409 5.898 1.00 0.00 C ATOM 380 CE2 TYR A 27 3.103 7.388 4.582 1.00 0.00 C ATOM 381 CZ TYR A 27 3.939 8.455 4.839 1.00 0.00 C ATOM 382 OH TYR A 27 3.891 9.570 4.035 1.00 0.00 O ATOM 0 H TYR A 27 5.656 4.477 5.459 1.00 0.00 H new ATOM 0 HA TYR A 27 6.027 5.046 8.272 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.462 4.194 6.912 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.661 5.218 8.320 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.560 7.255 7.530 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.497 5.437 5.191 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.475 9.246 6.097 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.413 7.426 3.752 1.00 0.00 H new ATOM 0 HH TYR A 27 3.217 9.440 3.336 1.00 0.00 H new ATOM 392 N GLY A 28 5.643 2.024 7.218 1.00 0.00 N ATOM 393 CA GLY A 28 5.601 0.634 7.630 1.00 0.00 C ATOM 394 C GLY A 28 4.256 -0.011 7.358 1.00 0.00 C ATOM 395 O GLY A 28 3.377 0.600 6.750 1.00 0.00 O ATOM 0 H GLY A 28 5.842 2.172 6.229 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.379 0.079 7.106 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.824 0.567 8.695 1.00 0.00 H new ATOM 399 N LYS A 29 4.095 -1.251 7.809 1.00 0.00 N ATOM 400 CA LYS A 29 2.848 -1.981 7.611 1.00 0.00 C ATOM 401 C LYS A 29 1.950 -1.867 8.839 1.00 0.00 C ATOM 402 O LYS A 29 1.107 -2.728 9.085 1.00 0.00 O ATOM 403 CB LYS A 29 3.137 -3.454 7.313 1.00 0.00 C ATOM 404 CG LYS A 29 4.094 -3.663 6.152 1.00 0.00 C ATOM 405 CD LYS A 29 4.675 -5.067 6.154 1.00 0.00 C ATOM 406 CE LYS A 29 3.810 -6.029 5.354 1.00 0.00 C ATOM 407 NZ LYS A 29 4.194 -7.448 5.591 1.00 0.00 N ATOM 0 H LYS A 29 4.812 -1.771 8.314 1.00 0.00 H new ATOM 0 HA LYS A 29 2.329 -1.539 6.760 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.554 -3.922 8.205 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.198 -3.963 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.571 -3.486 5.212 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.902 -2.934 6.210 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.681 -5.046 5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.764 -5.424 7.180 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.763 -5.886 5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.900 -5.801 4.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.374 -8.063 5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.967 -7.711 4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.510 -7.562 6.575 1.00 0.00 H new ATOM 421 N ASN A 30 2.137 -0.797 9.606 1.00 0.00 N ATOM 422 CA ASN A 30 1.343 -0.570 10.808 1.00 0.00 C ATOM 423 C ASN A 30 0.430 0.640 10.636 1.00 0.00 C ATOM 424 O ASN A 30 -0.705 0.645 11.111 1.00 0.00 O ATOM 425 CB ASN A 30 2.258 -0.366 12.017 1.00 0.00 C ATOM 426 CG ASN A 30 3.526 0.385 11.662 1.00 0.00 C ATOM 427 OD1 ASN A 30 3.488 1.392 10.955 1.00 0.00 O ATOM 428 ND2 ASN A 30 4.660 -0.103 12.153 1.00 0.00 N ATOM 0 H ASN A 30 2.831 -0.074 9.416 1.00 0.00 H new ATOM 0 HA ASN A 30 0.722 -1.450 10.975 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.718 0.182 12.789 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.520 -1.336 12.439 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.545 0.360 11.948 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.645 -0.941 12.735 1.00 0.00 H new ATOM 435 N GLN A 31 0.934 1.663 9.954 1.00 0.00 N ATOM 436 CA GLN A 31 0.164 2.879 9.720 1.00 0.00 C ATOM 437 C GLN A 31 -0.735 2.727 8.498 1.00 0.00 C ATOM 438 O GLN A 31 -0.729 3.572 7.603 1.00 0.00 O ATOM 439 CB GLN A 31 1.101 4.074 9.534 1.00 0.00 C ATOM 440 CG GLN A 31 2.001 4.333 10.731 1.00 0.00 C ATOM 441 CD GLN A 31 2.358 5.798 10.887 1.00 0.00 C ATOM 442 OE1 GLN A 31 3.575 6.156 10.496 1.00 0.00 O flip ATOM 443 NE2 GLN A 31 1.548 6.600 11.353 1.00 0.00 N flip ATOM 0 H GLN A 31 1.872 1.674 9.554 1.00 0.00 H new ATOM 0 HA GLN A 31 -0.466 3.053 10.592 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.721 3.905 8.653 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.505 4.965 9.338 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.503 3.986 11.637 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.916 3.749 10.626 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.623 6.281 11.641 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.802 7.583 11.451 1.00 0.00 H new ATOM 452 N TRP A 32 -1.505 1.645 8.467 1.00 0.00 N ATOM 453 CA TRP A 32 -2.409 1.382 7.353 1.00 0.00 C ATOM 454 C TRP A 32 -3.472 2.470 7.247 1.00 0.00 C ATOM 455 O TRP A 32 -3.782 2.944 6.154 1.00 0.00 O ATOM 456 CB TRP A 32 -3.074 0.015 7.521 1.00 0.00 C ATOM 457 CG TRP A 32 -2.153 -1.132 7.235 1.00 0.00 C ATOM 458 CD1 TRP A 32 -1.782 -2.120 8.102 1.00 0.00 C ATOM 459 CD2 TRP A 32 -1.486 -1.409 5.999 1.00 0.00 C ATOM 460 NE1 TRP A 32 -0.924 -2.994 7.479 1.00 0.00 N ATOM 461 CE2 TRP A 32 -0.728 -2.581 6.188 1.00 0.00 C ATOM 462 CE3 TRP A 32 -1.458 -0.783 4.750 1.00 0.00 C ATOM 463 CZ2 TRP A 32 0.050 -3.136 5.175 1.00 0.00 C ATOM 464 CZ3 TRP A 32 -0.685 -1.334 3.746 1.00 0.00 C ATOM 465 CH2 TRP A 32 0.059 -2.501 3.963 1.00 0.00 C ATOM 0 H TRP A 32 -1.521 0.936 9.200 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.823 1.382 6.434 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -3.450 -0.075 8.540 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.936 -0.046 6.857 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -2.114 -2.202 9.126 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.502 -3.817 7.908 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -2.030 0.116 4.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 0.625 -4.035 5.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.654 -0.857 2.778 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.652 -2.908 3.157 1.00 0.00 H new ATOM 476 N SER A 33 -4.028 2.861 8.389 1.00 0.00 N ATOM 477 CA SER A 33 -5.061 3.890 8.424 1.00 0.00 C ATOM 478 C SER A 33 -4.556 5.187 7.798 1.00 0.00 C ATOM 479 O SER A 33 -5.208 5.765 6.929 1.00 0.00 O ATOM 480 CB SER A 33 -5.508 4.146 9.865 1.00 0.00 C ATOM 481 OG SER A 33 -4.399 4.437 10.698 1.00 0.00 O ATOM 0 H SER A 33 -3.781 2.481 9.303 1.00 0.00 H new ATOM 0 HA SER A 33 -5.913 3.534 7.845 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.213 4.977 9.888 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.034 3.271 10.247 1.00 0.00 H new ATOM 0 HG SER A 33 -4.711 4.598 11.613 1.00 0.00 H new ATOM 487 N ARG A 34 -3.389 5.638 8.248 1.00 0.00 N ATOM 488 CA ARG A 34 -2.796 6.867 7.734 1.00 0.00 C ATOM 489 C ARG A 34 -2.529 6.757 6.235 1.00 0.00 C ATOM 490 O ARG A 34 -2.906 7.637 5.462 1.00 0.00 O ATOM 491 CB ARG A 34 -1.493 7.178 8.473 1.00 0.00 C ATOM 492 CG ARG A 34 -0.933 8.557 8.166 1.00 0.00 C ATOM 493 CD ARG A 34 0.572 8.606 8.378 1.00 0.00 C ATOM 494 NE ARG A 34 1.029 9.943 8.749 1.00 0.00 N ATOM 495 CZ ARG A 34 2.157 10.177 9.410 1.00 0.00 C ATOM 496 NH1 ARG A 34 2.939 9.169 9.771 1.00 0.00 N ATOM 497 NH2 ARG A 34 2.505 11.421 9.712 1.00 0.00 N ATOM 0 H ARG A 34 -2.836 5.171 8.967 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.504 7.679 7.901 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.665 7.096 9.546 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.748 6.426 8.211 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.165 8.824 7.135 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.416 9.297 8.804 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.851 7.898 9.158 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.077 8.290 7.465 1.00 0.00 H new ATOM 0 HE ARG A 34 0.450 10.741 8.486 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.675 8.211 9.541 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.805 9.352 10.279 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.906 12.199 9.437 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.372 11.599 10.220 1.00 0.00 H new ATOM 511 N ILE A 35 -1.878 5.670 5.834 1.00 0.00 N ATOM 512 CA ILE A 35 -1.561 5.445 4.429 1.00 0.00 C ATOM 513 C ILE A 35 -2.788 5.658 3.549 1.00 0.00 C ATOM 514 O ILE A 35 -2.702 6.273 2.486 1.00 0.00 O ATOM 515 CB ILE A 35 -1.016 4.024 4.196 1.00 0.00 C ATOM 516 CG1 ILE A 35 0.374 3.879 4.819 1.00 0.00 C ATOM 517 CG2 ILE A 35 -0.970 3.712 2.707 1.00 0.00 C ATOM 518 CD1 ILE A 35 0.831 2.443 4.950 1.00 0.00 C ATOM 0 H ILE A 35 -1.560 4.932 6.462 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.792 6.169 4.158 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.685 3.311 4.677 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.094 4.427 4.212 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.371 4.342 5.806 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.583 2.704 2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.975 3.780 2.290 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.320 4.428 2.205 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.824 2.417 5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.132 1.895 5.582 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.867 1.981 3.963 1.00 0.00 H new ATOM 530 N ALA A 36 -3.929 5.146 3.999 1.00 0.00 N ATOM 531 CA ALA A 36 -5.174 5.283 3.254 1.00 0.00 C ATOM 532 C ALA A 36 -5.484 6.749 2.969 1.00 0.00 C ATOM 533 O ALA A 36 -5.917 7.099 1.871 1.00 0.00 O ATOM 534 CB ALA A 36 -6.320 4.638 4.019 1.00 0.00 C ATOM 0 H ALA A 36 -4.017 4.633 4.876 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.056 4.771 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.244 4.748 3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.108 3.579 4.167 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.430 5.125 4.988 1.00 0.00 H new ATOM 540 N SER A 37 -5.261 7.601 3.964 1.00 0.00 N ATOM 541 CA SER A 37 -5.521 9.029 3.821 1.00 0.00 C ATOM 542 C SER A 37 -4.879 9.573 2.549 1.00 0.00 C ATOM 543 O SER A 37 -5.481 10.370 1.827 1.00 0.00 O ATOM 544 CB SER A 37 -4.993 9.790 5.038 1.00 0.00 C ATOM 545 OG SER A 37 -5.127 11.189 4.863 1.00 0.00 O ATOM 0 H SER A 37 -4.901 7.328 4.878 1.00 0.00 H new ATOM 0 HA SER A 37 -6.599 9.172 3.753 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.537 9.478 5.930 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.945 9.540 5.200 1.00 0.00 H new ATOM 0 HG SER A 37 -4.784 11.652 5.655 1.00 0.00 H new ATOM 551 N LEU A 38 -3.653 9.138 2.280 1.00 0.00 N ATOM 552 CA LEU A 38 -2.927 9.581 1.094 1.00 0.00 C ATOM 553 C LEU A 38 -3.749 9.344 -0.168 1.00 0.00 C ATOM 554 O LEU A 38 -3.907 10.241 -0.997 1.00 0.00 O ATOM 555 CB LEU A 38 -1.588 8.849 0.990 1.00 0.00 C ATOM 556 CG LEU A 38 -0.716 8.862 2.246 1.00 0.00 C ATOM 557 CD1 LEU A 38 0.260 7.696 2.230 1.00 0.00 C ATOM 558 CD2 LEU A 38 0.030 10.183 2.365 1.00 0.00 C ATOM 0 H LEU A 38 -3.141 8.479 2.867 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.743 10.651 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.784 7.812 0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.018 9.290 0.172 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.364 8.755 3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.872 7.722 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.294 6.758 2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.903 7.771 1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.645 10.174 3.265 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.667 10.321 1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.687 11.002 2.424 1.00 0.00 H new ATOM 570 N LEU A 39 -4.273 8.131 -0.307 1.00 0.00 N ATOM 571 CA LEU A 39 -5.082 7.775 -1.468 1.00 0.00 C ATOM 572 C LEU A 39 -6.534 8.201 -1.271 1.00 0.00 C ATOM 573 O LEU A 39 -7.139 7.922 -0.236 1.00 0.00 O ATOM 574 CB LEU A 39 -5.011 6.269 -1.722 1.00 0.00 C ATOM 575 CG LEU A 39 -3.613 5.649 -1.695 1.00 0.00 C ATOM 576 CD1 LEU A 39 -3.693 4.167 -1.362 1.00 0.00 C ATOM 577 CD2 LEU A 39 -2.911 5.861 -3.029 1.00 0.00 C ATOM 0 H LEU A 39 -4.152 7.377 0.370 1.00 0.00 H new ATOM 0 HA LEU A 39 -4.682 8.302 -2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -5.624 5.765 -0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.459 6.063 -2.694 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.031 6.144 -0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.689 3.743 -1.347 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.156 4.038 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.292 3.656 -2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.918 5.414 -2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.491 5.392 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.821 6.929 -3.227 1.00 0.00 H new ATOM 589 N HIS A 40 -7.088 8.877 -2.273 1.00 0.00 N ATOM 590 CA HIS A 40 -8.470 9.339 -2.211 1.00 0.00 C ATOM 591 C HIS A 40 -9.440 8.179 -2.409 1.00 0.00 C ATOM 592 O HIS A 40 -9.243 7.334 -3.283 1.00 0.00 O ATOM 593 CB HIS A 40 -8.718 10.413 -3.271 1.00 0.00 C ATOM 594 CG HIS A 40 -10.157 10.810 -3.396 1.00 0.00 C ATOM 595 ND1 HIS A 40 -10.920 11.222 -2.324 1.00 0.00 N ATOM 596 CD2 HIS A 40 -10.972 10.857 -4.476 1.00 0.00 C ATOM 597 CE1 HIS A 40 -12.142 11.504 -2.738 1.00 0.00 C ATOM 598 NE2 HIS A 40 -12.200 11.291 -4.041 1.00 0.00 N ATOM 0 H HIS A 40 -6.601 9.117 -3.137 1.00 0.00 H new ATOM 0 HA HIS A 40 -8.640 9.767 -1.223 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -8.126 11.295 -3.028 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.365 10.048 -4.236 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.706 10.601 -5.491 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -12.955 11.850 -2.117 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -13.023 11.427 -4.628 1.00 0.00 H new ATOM 607 N ARG A 41 -10.487 8.143 -1.592 1.00 0.00 N ATOM 608 CA ARG A 41 -11.487 7.085 -1.676 1.00 0.00 C ATOM 609 C ARG A 41 -10.884 5.737 -1.293 1.00 0.00 C ATOM 610 O ARG A 41 -11.173 4.716 -1.917 1.00 0.00 O ATOM 611 CB ARG A 41 -12.067 7.014 -3.089 1.00 0.00 C ATOM 612 CG ARG A 41 -12.621 8.338 -3.588 1.00 0.00 C ATOM 613 CD ARG A 41 -14.091 8.498 -3.230 1.00 0.00 C ATOM 614 NE ARG A 41 -14.278 8.828 -1.820 1.00 0.00 N ATOM 615 CZ ARG A 41 -15.404 8.598 -1.154 1.00 0.00 C ATOM 616 NH1 ARG A 41 -16.439 8.041 -1.768 1.00 0.00 N ATOM 617 NH2 ARG A 41 -15.498 8.927 0.128 1.00 0.00 N ATOM 0 H ARG A 41 -10.665 8.835 -0.864 1.00 0.00 H new ATOM 0 HA ARG A 41 -12.287 7.318 -0.974 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.291 6.673 -3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.861 6.267 -3.110 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -12.049 9.159 -3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.500 8.400 -4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -14.531 9.281 -3.847 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -14.623 7.575 -3.460 1.00 0.00 H new ATOM 0 HE ARG A 41 -13.501 9.259 -1.319 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -16.372 7.788 -2.754 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -17.303 7.865 -1.254 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -14.705 9.357 0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -16.363 8.750 0.638 1.00 0.00 H new ATOM 631 N LYS A 42 -10.046 5.740 -0.262 1.00 0.00 N ATOM 632 CA LYS A 42 -9.402 4.519 0.206 1.00 0.00 C ATOM 633 C LYS A 42 -9.455 4.424 1.727 1.00 0.00 C ATOM 634 O LYS A 42 -9.383 5.436 2.424 1.00 0.00 O ATOM 635 CB LYS A 42 -7.948 4.469 -0.269 1.00 0.00 C ATOM 636 CG LYS A 42 -7.802 4.163 -1.749 1.00 0.00 C ATOM 637 CD LYS A 42 -8.209 2.734 -2.066 1.00 0.00 C ATOM 638 CE LYS A 42 -8.088 2.437 -3.553 1.00 0.00 C ATOM 639 NZ LYS A 42 -9.017 3.273 -4.363 1.00 0.00 N ATOM 0 H LYS A 42 -9.797 6.576 0.266 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.943 3.670 -0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.472 5.426 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.413 3.712 0.304 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.416 4.854 -2.327 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -6.768 4.324 -2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.582 2.043 -1.504 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.237 2.567 -1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.063 2.616 -3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.299 1.383 -3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.068 2.896 -5.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.964 3.255 -3.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.668 4.252 -4.390 1.00 0.00 H new ATOM 653 N SER A 43 -9.580 3.203 2.236 1.00 0.00 N ATOM 654 CA SER A 43 -9.644 2.977 3.675 1.00 0.00 C ATOM 655 C SER A 43 -8.649 1.902 4.102 1.00 0.00 C ATOM 656 O SER A 43 -8.350 0.981 3.342 1.00 0.00 O ATOM 657 CB SER A 43 -11.060 2.568 4.086 1.00 0.00 C ATOM 658 OG SER A 43 -11.365 1.261 3.632 1.00 0.00 O ATOM 0 H SER A 43 -9.639 2.354 1.673 1.00 0.00 H new ATOM 0 HA SER A 43 -9.382 3.909 4.175 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.154 2.611 5.171 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.780 3.276 3.676 1.00 0.00 H new ATOM 0 HG SER A 43 -12.274 1.022 3.909 1.00 0.00 H new ATOM 664 N ALA A 44 -8.139 2.027 5.322 1.00 0.00 N ATOM 665 CA ALA A 44 -7.179 1.067 5.852 1.00 0.00 C ATOM 666 C ALA A 44 -7.482 -0.343 5.356 1.00 0.00 C ATOM 667 O ALA A 44 -6.586 -1.064 4.916 1.00 0.00 O ATOM 668 CB ALA A 44 -7.179 1.104 7.373 1.00 0.00 C ATOM 0 H ALA A 44 -8.375 2.785 5.963 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.188 1.346 5.493 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.457 0.382 7.755 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.907 2.103 7.713 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.173 0.853 7.743 1.00 0.00 H new ATOM 674 N LYS A 45 -8.751 -0.731 5.428 1.00 0.00 N ATOM 675 CA LYS A 45 -9.174 -2.054 4.986 1.00 0.00 C ATOM 676 C LYS A 45 -8.635 -2.360 3.592 1.00 0.00 C ATOM 677 O LYS A 45 -7.918 -3.341 3.396 1.00 0.00 O ATOM 678 CB LYS A 45 -10.701 -2.151 4.986 1.00 0.00 C ATOM 679 CG LYS A 45 -11.221 -3.562 4.776 1.00 0.00 C ATOM 680 CD LYS A 45 -11.404 -3.875 3.301 1.00 0.00 C ATOM 681 CE LYS A 45 -11.965 -5.274 3.093 1.00 0.00 C ATOM 682 NZ LYS A 45 -13.425 -5.334 3.380 1.00 0.00 N ATOM 0 H LYS A 45 -9.505 -0.147 5.789 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.770 -2.788 5.683 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.081 -1.770 5.934 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.098 -1.506 4.202 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.526 -4.276 5.217 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.172 -3.681 5.295 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -12.075 -3.142 2.853 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.447 -3.786 2.788 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.784 -5.589 2.065 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.439 -5.976 3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -13.769 -6.303 3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.596 -5.058 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.930 -4.683 2.746 1.00 0.00 H new ATOM 696 N GLN A 46 -8.982 -1.513 2.629 1.00 0.00 N ATOM 697 CA GLN A 46 -8.532 -1.693 1.254 1.00 0.00 C ATOM 698 C GLN A 46 -7.009 -1.679 1.174 1.00 0.00 C ATOM 699 O GLN A 46 -6.406 -2.505 0.487 1.00 0.00 O ATOM 700 CB GLN A 46 -9.112 -0.598 0.357 1.00 0.00 C ATOM 701 CG GLN A 46 -10.453 -0.963 -0.258 1.00 0.00 C ATOM 702 CD GLN A 46 -10.310 -1.661 -1.597 1.00 0.00 C ATOM 703 OE1 GLN A 46 -10.289 -1.017 -2.646 1.00 0.00 O ATOM 704 NE2 GLN A 46 -10.212 -2.985 -1.567 1.00 0.00 N ATOM 0 H GLN A 46 -9.574 -0.695 2.775 1.00 0.00 H new ATOM 0 HA GLN A 46 -8.887 -2.663 0.906 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -9.226 0.316 0.940 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -8.403 -0.380 -0.441 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -10.999 -1.610 0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -11.048 -0.059 -0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -10.234 -3.478 -0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -10.115 -3.509 -2.437 1.00 0.00 H new ATOM 713 N CYS A 47 -6.393 -0.737 1.879 1.00 0.00 N ATOM 714 CA CYS A 47 -4.940 -0.614 1.886 1.00 0.00 C ATOM 715 C CYS A 47 -4.287 -1.913 2.349 1.00 0.00 C ATOM 716 O CYS A 47 -3.288 -2.355 1.782 1.00 0.00 O ATOM 717 CB CYS A 47 -4.509 0.539 2.794 1.00 0.00 C ATOM 718 SG CYS A 47 -4.826 2.180 2.103 1.00 0.00 S ATOM 0 H CYS A 47 -6.877 -0.047 2.453 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.613 -0.406 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.030 0.451 3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.443 0.444 3.003 1.00 0.00 H new ATOM 0 HG CYS A 47 -6.077 2.488 2.273 1.00 0.00 H new ATOM 724 N LYS A 48 -4.858 -2.519 3.385 1.00 0.00 N ATOM 725 CA LYS A 48 -4.333 -3.767 3.926 1.00 0.00 C ATOM 726 C LYS A 48 -4.609 -4.930 2.979 1.00 0.00 C ATOM 727 O LYS A 48 -3.740 -5.767 2.739 1.00 0.00 O ATOM 728 CB LYS A 48 -4.952 -4.053 5.296 1.00 0.00 C ATOM 729 CG LYS A 48 -4.183 -5.081 6.109 1.00 0.00 C ATOM 730 CD LYS A 48 -4.375 -4.868 7.601 1.00 0.00 C ATOM 731 CE LYS A 48 -3.549 -5.853 8.414 1.00 0.00 C ATOM 732 NZ LYS A 48 -3.194 -5.306 9.753 1.00 0.00 N ATOM 0 H LYS A 48 -5.685 -2.166 3.867 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.254 -3.660 4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.008 -3.123 5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.975 -4.403 5.157 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.515 -6.083 5.838 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.122 -5.020 5.865 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.091 -3.849 7.864 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.429 -4.980 7.853 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.108 -6.781 8.537 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.638 -6.100 7.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.631 -6.007 10.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.639 -4.434 9.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.063 -5.094 10.283 1.00 0.00 H new ATOM 746 N ALA A 49 -5.824 -4.974 2.442 1.00 0.00 N ATOM 747 CA ALA A 49 -6.213 -6.032 1.518 1.00 0.00 C ATOM 748 C ALA A 49 -5.427 -5.939 0.214 1.00 0.00 C ATOM 749 O ALA A 49 -4.655 -6.838 -0.122 1.00 0.00 O ATOM 750 CB ALA A 49 -7.708 -5.968 1.240 1.00 0.00 C ATOM 0 H ALA A 49 -6.556 -4.289 2.631 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.982 -6.990 1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.984 -6.764 0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.257 -6.092 2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.955 -5.002 0.799 1.00 0.00 H new ATOM 756 N ARG A 50 -5.628 -4.847 -0.516 1.00 0.00 N ATOM 757 CA ARG A 50 -4.938 -4.639 -1.784 1.00 0.00 C ATOM 758 C ARG A 50 -3.459 -4.992 -1.663 1.00 0.00 C ATOM 759 O ARG A 50 -2.881 -5.604 -2.561 1.00 0.00 O ATOM 760 CB ARG A 50 -5.091 -3.186 -2.239 1.00 0.00 C ATOM 761 CG ARG A 50 -4.126 -2.789 -3.343 1.00 0.00 C ATOM 762 CD ARG A 50 -4.257 -3.701 -4.553 1.00 0.00 C ATOM 763 NE ARG A 50 -3.760 -3.069 -5.772 1.00 0.00 N ATOM 764 CZ ARG A 50 -4.060 -3.492 -6.994 1.00 0.00 C ATOM 765 NH1 ARG A 50 -4.851 -4.543 -7.160 1.00 0.00 N ATOM 766 NH2 ARG A 50 -3.569 -2.864 -8.055 1.00 0.00 N ATOM 0 H ARG A 50 -6.262 -4.093 -0.252 1.00 0.00 H new ATOM 0 HA ARG A 50 -5.390 -5.296 -2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -6.112 -3.029 -2.587 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.941 -2.528 -1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -4.317 -1.758 -3.641 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.104 -2.828 -2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.706 -4.624 -4.373 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.303 -3.976 -4.688 1.00 0.00 H new ATOM 0 HE ARG A 50 -3.149 -2.258 -5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.231 -5.029 -6.348 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.080 -4.866 -8.100 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -2.960 -2.055 -7.932 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.801 -3.190 -8.993 1.00 0.00 H new ATOM 780 N TRP A 51 -2.852 -4.601 -0.548 1.00 0.00 N ATOM 781 CA TRP A 51 -1.440 -4.876 -0.310 1.00 0.00 C ATOM 782 C TRP A 51 -1.193 -6.374 -0.165 1.00 0.00 C ATOM 783 O TRP A 51 -0.636 -7.010 -1.059 1.00 0.00 O ATOM 784 CB TRP A 51 -0.961 -4.144 0.945 1.00 0.00 C ATOM 785 CG TRP A 51 0.350 -4.651 1.465 1.00 0.00 C ATOM 786 CD1 TRP A 51 0.538 -5.619 2.409 1.00 0.00 C ATOM 787 CD2 TRP A 51 1.655 -4.214 1.070 1.00 0.00 C ATOM 788 NE1 TRP A 51 1.882 -5.811 2.625 1.00 0.00 N ATOM 789 CE2 TRP A 51 2.588 -4.962 1.815 1.00 0.00 C ATOM 790 CE3 TRP A 51 2.127 -3.266 0.158 1.00 0.00 C ATOM 791 CZ2 TRP A 51 3.962 -4.788 1.676 1.00 0.00 C ATOM 792 CZ3 TRP A 51 3.491 -3.095 0.021 1.00 0.00 C ATOM 793 CH2 TRP A 51 4.396 -3.853 0.776 1.00 0.00 C ATOM 0 H TRP A 51 -3.316 -4.093 0.205 1.00 0.00 H new ATOM 0 HA TRP A 51 -0.876 -4.516 -1.170 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -0.869 -3.081 0.724 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -1.716 -4.243 1.725 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -0.253 -6.155 2.912 1.00 0.00 H new ATOM 0 HE1 TRP A 51 2.288 -6.478 3.282 1.00 0.00 H new ATOM 0 HE3 TRP A 51 1.438 -2.678 -0.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 4.661 -5.370 2.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 3.866 -2.364 -0.680 1.00 0.00 H new ATOM 0 HH2 TRP A 51 5.457 -3.696 0.645 1.00 0.00 H new ATOM 804 N TYR A 52 -1.613 -6.931 0.966 1.00 0.00 N ATOM 805 CA TYR A 52 -1.435 -8.354 1.228 1.00 0.00 C ATOM 806 C TYR A 52 -2.043 -9.194 0.109 1.00 0.00 C ATOM 807 O TYR A 52 -1.751 -10.382 -0.018 1.00 0.00 O ATOM 808 CB TYR A 52 -2.072 -8.730 2.567 1.00 0.00 C ATOM 809 CG TYR A 52 -1.236 -8.342 3.766 1.00 0.00 C ATOM 810 CD1 TYR A 52 -0.009 -8.948 4.008 1.00 0.00 C ATOM 811 CD2 TYR A 52 -1.672 -7.368 4.655 1.00 0.00 C ATOM 812 CE1 TYR A 52 0.758 -8.597 5.102 1.00 0.00 C ATOM 813 CE2 TYR A 52 -0.911 -7.009 5.751 1.00 0.00 C ATOM 814 CZ TYR A 52 0.303 -7.627 5.970 1.00 0.00 C ATOM 815 OH TYR A 52 1.064 -7.273 7.061 1.00 0.00 O ATOM 0 H TYR A 52 -2.079 -6.419 1.715 1.00 0.00 H new ATOM 0 HA TYR A 52 -0.365 -8.559 1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.047 -8.249 2.644 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -2.245 -9.806 2.588 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.351 -9.707 3.329 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.622 -6.883 4.487 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.708 -9.079 5.276 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -1.264 -6.249 6.432 1.00 0.00 H new ATOM 0 HH TYR A 52 0.601 -6.575 7.570 1.00 0.00 H new ATOM 825 N GLU A 53 -2.891 -8.566 -0.700 1.00 0.00 N ATOM 826 CA GLU A 53 -3.541 -9.255 -1.808 1.00 0.00 C ATOM 827 C GLU A 53 -2.541 -9.564 -2.919 1.00 0.00 C ATOM 828 O GLU A 53 -2.404 -10.711 -3.344 1.00 0.00 O ATOM 829 CB GLU A 53 -4.689 -8.409 -2.362 1.00 0.00 C ATOM 830 CG GLU A 53 -6.018 -8.659 -1.669 1.00 0.00 C ATOM 831 CD GLU A 53 -6.702 -9.922 -2.157 1.00 0.00 C ATOM 832 OE1 GLU A 53 -6.666 -10.183 -3.377 1.00 0.00 O ATOM 833 OE2 GLU A 53 -7.272 -10.649 -1.317 1.00 0.00 O ATOM 0 H GLU A 53 -3.143 -7.582 -0.609 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.942 -10.196 -1.431 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.431 -7.354 -2.266 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.800 -8.614 -3.427 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.855 -8.731 -0.594 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.676 -7.806 -1.835 1.00 0.00 H new ATOM 840 N TRP A 54 -1.845 -8.532 -3.383 1.00 0.00 N ATOM 841 CA TRP A 54 -0.857 -8.692 -4.444 1.00 0.00 C ATOM 842 C TRP A 54 0.480 -8.083 -4.039 1.00 0.00 C ATOM 843 O TRP A 54 1.539 -8.659 -4.295 1.00 0.00 O ATOM 844 CB TRP A 54 -1.357 -8.042 -5.736 1.00 0.00 C ATOM 845 CG TRP A 54 -2.850 -8.057 -5.869 1.00 0.00 C ATOM 846 CD1 TRP A 54 -3.682 -6.974 -5.889 1.00 0.00 C ATOM 847 CD2 TRP A 54 -3.687 -9.211 -5.998 1.00 0.00 C ATOM 848 NE1 TRP A 54 -4.986 -7.385 -6.024 1.00 0.00 N ATOM 849 CE2 TRP A 54 -5.016 -8.752 -6.094 1.00 0.00 C ATOM 850 CE3 TRP A 54 -3.444 -10.586 -6.045 1.00 0.00 C ATOM 851 CZ2 TRP A 54 -6.095 -9.622 -6.231 1.00 0.00 C ATOM 852 CZ3 TRP A 54 -4.516 -11.447 -6.182 1.00 0.00 C ATOM 853 CH2 TRP A 54 -5.828 -10.963 -6.274 1.00 0.00 C ATOM 0 H TRP A 54 -1.946 -7.576 -3.041 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.712 -9.759 -4.614 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -1.006 -7.011 -5.775 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.918 -8.560 -6.589 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -3.362 -5.946 -5.810 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -5.800 -6.771 -6.065 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.437 -10.969 -5.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -7.107 -9.251 -6.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -4.340 -12.512 -6.219 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -6.644 -11.662 -6.381 1.00 0.00 H new ATOM 864 N LEU A 55 0.427 -6.916 -3.406 1.00 0.00 N ATOM 865 CA LEU A 55 1.636 -6.230 -2.965 1.00 0.00 C ATOM 866 C LEU A 55 2.121 -6.784 -1.629 1.00 0.00 C ATOM 867 O LEU A 55 1.676 -6.349 -0.567 1.00 0.00 O ATOM 868 CB LEU A 55 1.377 -4.727 -2.843 1.00 0.00 C ATOM 869 CG LEU A 55 0.327 -4.148 -3.791 1.00 0.00 C ATOM 870 CD1 LEU A 55 0.227 -2.640 -3.620 1.00 0.00 C ATOM 871 CD2 LEU A 55 0.658 -4.502 -5.234 1.00 0.00 C ATOM 0 H LEU A 55 -0.440 -6.425 -3.187 1.00 0.00 H new ATOM 0 HA LEU A 55 2.413 -6.400 -3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 55 1.070 -4.513 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.317 -4.202 -3.010 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.640 -4.586 -3.543 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.525 -2.245 -4.303 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -0.057 -2.408 -2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 55 1.192 -2.184 -3.841 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.100 -4.082 -5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.634 -4.092 -5.494 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.678 -5.586 -5.347 1.00 0.00 H new ATOM 883 N ASP A 56 3.036 -7.745 -1.691 1.00 0.00 N ATOM 884 CA ASP A 56 3.584 -8.357 -0.486 1.00 0.00 C ATOM 885 C ASP A 56 4.701 -9.336 -0.833 1.00 0.00 C ATOM 886 O ASP A 56 4.629 -10.073 -1.817 1.00 0.00 O ATOM 887 CB ASP A 56 2.482 -9.076 0.293 1.00 0.00 C ATOM 888 CG ASP A 56 2.754 -9.111 1.784 1.00 0.00 C ATOM 889 OD1 ASP A 56 2.973 -8.031 2.373 1.00 0.00 O ATOM 890 OD2 ASP A 56 2.748 -10.217 2.363 1.00 0.00 O ATOM 0 H ASP A 56 3.414 -8.117 -2.562 1.00 0.00 H new ATOM 0 HA ASP A 56 4.000 -7.565 0.137 1.00 0.00 H new ATOM 0 HB2 ASP A 56 1.529 -8.578 0.112 1.00 0.00 H new ATOM 0 HB3 ASP A 56 2.384 -10.096 -0.079 1.00 0.00 H new ATOM 895 N PRO A 57 5.758 -9.345 -0.009 1.00 0.00 N ATOM 896 CA PRO A 57 6.911 -10.229 -0.209 1.00 0.00 C ATOM 897 C PRO A 57 6.571 -11.693 0.052 1.00 0.00 C ATOM 898 O PRO A 57 6.849 -12.561 -0.775 1.00 0.00 O ATOM 899 CB PRO A 57 7.927 -9.725 0.818 1.00 0.00 C ATOM 900 CG PRO A 57 7.105 -9.083 1.882 1.00 0.00 C ATOM 901 CD PRO A 57 5.911 -8.494 1.183 1.00 0.00 C ATOM 0 HA PRO A 57 7.273 -10.200 -1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 57 8.524 -10.544 1.219 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.622 -9.014 0.371 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.798 -9.812 2.632 1.00 0.00 H new ATOM 0 HG3 PRO A 57 7.673 -8.311 2.402 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.022 -8.522 1.813 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.078 -7.451 0.913 1.00 0.00 H new