USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 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 Single : A 12 THR OG1 : rot -95:sc= 0.73 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -2.92! C(o=-2.9!,f=-3.3!) USER MOD Single : A 25 GLN : amide:sc= -0.761 K(o=-0.76,f=-2.3!) USER MOD Single : A 28 GLN : amide:sc= -0.0236 K(o=-0.024,f=-1.1!) USER MOD Single : A 29 GLN : amide:sc= -0.0214 X(o=-0.021,f=0.13) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 88:sc= 1.21 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= -1.62 K(o=-1.6,f=-4.3!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 45 GLN : amide:sc= -0.461 K(o=-0.46,f=-2.6) USER MOD Single : A 46 CYS SG : rot -15:sc= 0.182 USER MOD Single : A 47 GLN : amide:sc= -8.11! C(o=-8.1!,f=-9.7!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -167:sc= -1.36 USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 11 7.161 -4.597 -4.336 1.00 0.00 N ATOM 113 CA TRP A 11 6.552 -4.735 -3.025 1.00 0.00 C ATOM 114 C TRP A 11 6.603 -6.214 -2.633 1.00 0.00 C ATOM 115 O TRP A 11 6.081 -7.066 -3.349 1.00 0.00 O ATOM 116 CB TRP A 11 5.133 -4.162 -3.013 1.00 0.00 C ATOM 117 CG TRP A 11 5.062 -2.685 -2.620 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.632 -1.640 -3.232 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.352 -2.131 -1.492 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.344 -0.455 -2.584 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.541 -0.763 -1.493 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.577 -2.763 -0.504 1.00 0.00 C ATOM 123 CZ2 TRP A 11 3.986 0.087 -0.529 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.030 -1.898 0.453 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.210 -0.520 0.466 1.00 0.00 C ATOM 0 HA TRP A 11 7.103 -4.158 -2.283 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.694 -4.286 -4.003 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.524 -4.742 -2.319 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.241 -1.714 -4.121 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.662 0.475 -2.856 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.416 -3.831 -0.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.148 1.155 -0.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.426 -2.333 1.236 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.754 0.080 1.240 1.00 0.00 H new ATOM 135 N THR A 12 7.236 -6.472 -1.499 1.00 0.00 N ATOM 136 CA THR A 12 7.362 -7.832 -1.004 1.00 0.00 C ATOM 137 C THR A 12 6.215 -8.159 -0.045 1.00 0.00 C ATOM 138 O THR A 12 5.541 -7.258 0.452 1.00 0.00 O ATOM 139 CB THR A 12 8.746 -7.979 -0.369 1.00 0.00 C ATOM 140 OG1 THR A 12 8.913 -6.777 0.379 1.00 0.00 O ATOM 141 CG2 THR A 12 9.873 -7.933 -1.403 1.00 0.00 C ATOM 0 H THR A 12 7.668 -5.762 -0.908 1.00 0.00 H new ATOM 0 HA THR A 12 7.283 -8.556 -1.815 1.00 0.00 H new ATOM 0 HB THR A 12 8.795 -8.919 0.180 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.406 -6.123 -0.159 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.834 -8.042 -0.899 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.744 -8.746 -2.118 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.845 -6.979 -1.929 1.00 0.00 H new ATOM 149 N HIS A 13 6.030 -9.450 0.186 1.00 0.00 N ATOM 150 CA HIS A 13 4.977 -9.907 1.076 1.00 0.00 C ATOM 151 C HIS A 13 5.041 -9.126 2.391 1.00 0.00 C ATOM 152 O HIS A 13 4.022 -8.641 2.879 1.00 0.00 O ATOM 153 CB HIS A 13 5.058 -11.421 1.283 1.00 0.00 C ATOM 154 CG HIS A 13 4.294 -12.223 0.257 1.00 0.00 C ATOM 155 ND1 HIS A 13 4.780 -12.470 -1.016 1.00 0.00 N ATOM 156 CD2 HIS A 13 3.074 -12.830 0.327 1.00 0.00 C ATOM 157 CE1 HIS A 13 3.886 -13.194 -1.673 1.00 0.00 C ATOM 158 NE2 HIS A 13 2.829 -13.415 -0.839 1.00 0.00 N ATOM 0 H HIS A 13 6.592 -10.194 -0.228 1.00 0.00 H new ATOM 0 HA HIS A 13 4.005 -9.712 0.623 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.105 -11.725 1.261 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.677 -11.663 2.275 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.419 -12.834 1.186 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.978 -13.547 -2.690 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.988 -13.943 -1.073 1.00 0.00 H new ATOM 165 N GLU A 14 6.250 -9.028 2.926 1.00 0.00 N ATOM 166 CA GLU A 14 6.460 -8.314 4.174 1.00 0.00 C ATOM 167 C GLU A 14 5.980 -6.868 4.044 1.00 0.00 C ATOM 168 O GLU A 14 5.544 -6.265 5.025 1.00 0.00 O ATOM 169 CB GLU A 14 7.930 -8.369 4.595 1.00 0.00 C ATOM 170 CG GLU A 14 8.078 -8.975 5.992 1.00 0.00 C ATOM 171 CD GLU A 14 9.414 -8.579 6.623 1.00 0.00 C ATOM 172 OE1 GLU A 14 10.471 -8.764 6.002 1.00 0.00 O ATOM 173 OE2 GLU A 14 9.329 -8.060 7.801 1.00 0.00 O ATOM 0 H GLU A 14 7.093 -9.431 2.518 1.00 0.00 H new ATOM 0 HA GLU A 14 5.875 -8.802 4.953 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.496 -8.961 3.876 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.353 -7.364 4.584 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.258 -8.639 6.627 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.009 -10.061 5.930 1.00 0.00 H new ATOM 179 N GLU A 15 6.074 -6.352 2.828 1.00 0.00 N ATOM 180 CA GLU A 15 5.654 -4.988 2.558 1.00 0.00 C ATOM 181 C GLU A 15 4.134 -4.921 2.400 1.00 0.00 C ATOM 182 O GLU A 15 3.496 -3.988 2.885 1.00 0.00 O ATOM 183 CB GLU A 15 6.359 -4.432 1.320 1.00 0.00 C ATOM 184 CG GLU A 15 7.764 -3.934 1.665 1.00 0.00 C ATOM 185 CD GLU A 15 8.605 -3.746 0.401 1.00 0.00 C ATOM 186 OE1 GLU A 15 8.183 -3.039 -0.525 1.00 0.00 O ATOM 187 OE2 GLU A 15 9.736 -4.366 0.402 1.00 0.00 O ATOM 0 H GLU A 15 6.435 -6.855 2.017 1.00 0.00 H new ATOM 0 HA GLU A 15 5.939 -4.367 3.407 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.421 -5.206 0.555 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.773 -3.615 0.900 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.696 -2.990 2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.253 -4.647 2.329 1.00 0.00 H new ATOM 193 N ASP A 16 3.598 -5.924 1.720 1.00 0.00 N ATOM 194 CA ASP A 16 2.164 -5.991 1.492 1.00 0.00 C ATOM 195 C ASP A 16 1.446 -6.154 2.833 1.00 0.00 C ATOM 196 O ASP A 16 0.546 -5.380 3.157 1.00 0.00 O ATOM 197 CB ASP A 16 1.802 -7.190 0.612 1.00 0.00 C ATOM 198 CG ASP A 16 1.458 -6.847 -0.839 1.00 0.00 C ATOM 199 OD1 ASP A 16 0.635 -7.519 -1.477 1.00 0.00 O ATOM 200 OD2 ASP A 16 2.085 -5.828 -1.321 1.00 0.00 O ATOM 0 H ASP A 16 4.130 -6.696 1.320 1.00 0.00 H new ATOM 0 HA ASP A 16 1.858 -5.072 0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.638 -7.890 0.616 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.952 -7.706 1.059 1.00 0.00 H new ATOM 205 N GLU A 17 1.869 -7.166 3.575 1.00 0.00 N ATOM 206 CA GLU A 17 1.277 -7.441 4.873 1.00 0.00 C ATOM 207 C GLU A 17 1.284 -6.178 5.738 1.00 0.00 C ATOM 208 O GLU A 17 0.277 -5.840 6.357 1.00 0.00 O ATOM 209 CB GLU A 17 2.004 -8.590 5.575 1.00 0.00 C ATOM 210 CG GLU A 17 3.409 -8.168 6.007 1.00 0.00 C ATOM 211 CD GLU A 17 4.184 -9.353 6.587 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.460 -10.325 5.867 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.502 -9.240 7.831 1.00 0.00 O ATOM 0 H GLU A 17 2.615 -7.806 3.302 1.00 0.00 H new ATOM 0 HA GLU A 17 0.242 -7.748 4.721 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.432 -8.908 6.447 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.068 -9.448 4.905 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.949 -7.759 5.153 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.341 -7.374 6.751 1.00 0.00 H new ATOM 219 N GLN A 18 2.432 -5.517 5.751 1.00 0.00 N ATOM 220 CA GLN A 18 2.585 -4.299 6.529 1.00 0.00 C ATOM 221 C GLN A 18 1.458 -3.315 6.201 1.00 0.00 C ATOM 222 O GLN A 18 0.715 -2.899 7.089 1.00 0.00 O ATOM 223 CB GLN A 18 3.954 -3.662 6.290 1.00 0.00 C ATOM 224 CG GLN A 18 4.903 -3.948 7.455 1.00 0.00 C ATOM 225 CD GLN A 18 6.165 -4.668 6.972 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.796 -4.284 6.001 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.493 -5.731 7.701 1.00 0.00 N ATOM 0 H GLN A 18 3.265 -5.802 5.235 1.00 0.00 H new ATOM 0 HA GLN A 18 2.521 -4.557 7.586 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.382 -4.048 5.365 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.841 -2.585 6.164 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.178 -3.013 7.943 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.395 -4.559 8.201 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.920 -5.997 8.502 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.318 -6.280 7.459 1.00 0.00 H new ATOM 234 N LEU A 19 1.368 -2.971 4.925 1.00 0.00 N ATOM 235 CA LEU A 19 0.346 -2.046 4.470 1.00 0.00 C ATOM 236 C LEU A 19 -1.035 -2.616 4.798 1.00 0.00 C ATOM 237 O LEU A 19 -1.952 -1.871 5.139 1.00 0.00 O ATOM 238 CB LEU A 19 0.541 -1.719 2.987 1.00 0.00 C ATOM 239 CG LEU A 19 -0.468 -0.744 2.377 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.621 0.503 3.251 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.088 -0.392 0.937 1.00 0.00 C ATOM 0 H LEU A 19 1.987 -3.317 4.192 1.00 0.00 H new ATOM 0 HA LEU A 19 0.431 -1.095 4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.541 -1.306 2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.504 -2.650 2.422 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.441 -1.235 2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.344 1.180 2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.970 0.212 4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.342 1.006 3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.821 0.302 0.527 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.898 0.072 0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.070 -1.299 0.333 1.00 0.00 H new ATOM 252 N ARG A 20 -1.140 -3.931 4.683 1.00 0.00 N ATOM 253 CA ARG A 20 -2.394 -4.609 4.962 1.00 0.00 C ATOM 254 C ARG A 20 -2.756 -4.467 6.442 1.00 0.00 C ATOM 255 O ARG A 20 -3.892 -4.138 6.777 1.00 0.00 O ATOM 256 CB ARG A 20 -2.307 -6.095 4.606 1.00 0.00 C ATOM 257 CG ARG A 20 -2.589 -6.321 3.120 1.00 0.00 C ATOM 258 CD ARG A 20 -3.227 -7.691 2.884 1.00 0.00 C ATOM 259 NE ARG A 20 -4.617 -7.526 2.402 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.387 -8.541 1.953 1.00 0.00 C ATOM 261 NH1 ARG A 20 -4.908 -9.802 1.920 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.615 -8.279 1.546 1.00 0.00 N ATOM 0 H ARG A 20 -0.377 -4.546 4.400 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.166 -4.144 4.349 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.315 -6.474 4.853 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.022 -6.658 5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.251 -5.539 2.749 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.660 -6.246 2.555 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.644 -8.252 2.153 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.220 -8.269 3.808 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.018 -6.588 2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.957 -9.995 2.236 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.496 -10.562 1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.968 -7.323 1.574 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.211 -9.033 1.204 1.00 0.00 H new ATOM 272 N ALA A 21 -1.768 -4.721 7.287 1.00 0.00 N ATOM 273 CA ALA A 21 -1.968 -4.625 8.723 1.00 0.00 C ATOM 274 C ALA A 21 -2.077 -3.152 9.121 1.00 0.00 C ATOM 275 O ALA A 21 -2.639 -2.827 10.166 1.00 0.00 O ATOM 276 CB ALA A 21 -0.826 -5.342 9.446 1.00 0.00 C ATOM 0 H ALA A 21 -0.826 -4.993 7.005 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.897 -5.115 9.015 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.976 -5.270 10.523 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.810 -6.391 9.151 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.123 -4.876 9.180 1.00 0.00 H new ATOM 282 N LEU A 22 -1.531 -2.299 8.266 1.00 0.00 N ATOM 283 CA LEU A 22 -1.560 -0.868 8.516 1.00 0.00 C ATOM 284 C LEU A 22 -2.963 -0.332 8.224 1.00 0.00 C ATOM 285 O LEU A 22 -3.364 0.696 8.767 1.00 0.00 O ATOM 286 CB LEU A 22 -0.455 -0.164 7.724 1.00 0.00 C ATOM 287 CG LEU A 22 0.947 -0.223 8.332 1.00 0.00 C ATOM 288 CD1 LEU A 22 1.984 0.375 7.379 1.00 0.00 C ATOM 289 CD2 LEU A 22 0.978 0.447 9.707 1.00 0.00 C ATOM 0 H LEU A 22 -1.066 -2.572 7.400 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.351 -0.660 9.565 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.416 -0.601 6.726 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.733 0.883 7.602 1.00 0.00 H new ATOM 0 HG LEU A 22 1.211 -1.270 8.479 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.972 0.320 7.836 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.985 -0.186 6.444 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.735 1.417 7.177 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.987 0.391 10.116 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.684 1.492 9.609 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.286 -0.064 10.376 1.00 0.00 H new ATOM 300 N VAL A 23 -3.671 -1.053 7.366 1.00 0.00 N ATOM 301 CA VAL A 23 -5.020 -0.663 6.995 1.00 0.00 C ATOM 302 C VAL A 23 -5.988 -1.069 8.109 1.00 0.00 C ATOM 303 O VAL A 23 -6.705 -0.229 8.650 1.00 0.00 O ATOM 304 CB VAL A 23 -5.384 -1.265 5.637 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.777 -0.812 5.192 1.00 0.00 C ATOM 306 CG2 VAL A 23 -4.332 -0.918 4.582 1.00 0.00 C ATOM 0 H VAL A 23 -3.335 -1.905 6.917 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.088 0.419 6.884 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.403 -2.349 5.746 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.011 -1.254 4.224 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.516 -1.133 5.926 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.797 0.275 5.109 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.616 -1.359 3.626 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.266 0.165 4.477 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.364 -1.313 4.890 1.00 0.00 H new ATOM 316 N ARG A 24 -5.977 -2.357 8.418 1.00 0.00 N ATOM 317 CA ARG A 24 -6.844 -2.885 9.457 1.00 0.00 C ATOM 318 C ARG A 24 -6.658 -2.098 10.755 1.00 0.00 C ATOM 319 O ARG A 24 -7.632 -1.768 11.430 1.00 0.00 O ATOM 320 CB ARG A 24 -6.553 -4.364 9.719 1.00 0.00 C ATOM 321 CG ARG A 24 -5.318 -4.530 10.608 1.00 0.00 C ATOM 322 CD ARG A 24 -4.990 -6.009 10.820 1.00 0.00 C ATOM 323 NE ARG A 24 -5.745 -6.534 11.980 1.00 0.00 N ATOM 324 CZ ARG A 24 -5.435 -6.270 13.267 1.00 0.00 C ATOM 325 NH1 ARG A 24 -4.380 -5.486 13.570 1.00 0.00 N ATOM 326 NH2 ARG A 24 -6.179 -6.792 14.224 1.00 0.00 N ATOM 0 H ARG A 24 -5.381 -3.051 7.967 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.873 -2.785 9.112 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.415 -4.829 10.197 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.396 -4.881 8.772 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.466 -4.027 10.151 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.492 -4.051 11.571 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.241 -6.578 9.925 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.920 -6.132 10.986 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.550 -7.133 11.795 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.810 -5.088 12.824 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.153 -5.291 14.545 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.974 -7.385 13.986 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.959 -6.603 15.202 1.00 0.00 H new ATOM 336 N GLN A 25 -5.401 -1.818 11.065 1.00 0.00 N ATOM 337 CA GLN A 25 -5.074 -1.075 12.271 1.00 0.00 C ATOM 338 C GLN A 25 -6.002 0.132 12.417 1.00 0.00 C ATOM 339 O GLN A 25 -6.833 0.175 13.324 1.00 0.00 O ATOM 340 CB GLN A 25 -3.607 -0.641 12.266 1.00 0.00 C ATOM 341 CG GLN A 25 -2.907 -1.063 13.560 1.00 0.00 C ATOM 342 CD GLN A 25 -2.062 -2.320 13.342 1.00 0.00 C ATOM 343 OE1 GLN A 25 -2.445 -3.242 12.641 1.00 0.00 O ATOM 344 NE2 GLN A 25 -0.895 -2.304 13.980 1.00 0.00 N ATOM 0 H GLN A 25 -4.596 -2.092 10.502 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.222 -1.729 13.130 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.096 -1.083 11.411 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.544 0.441 12.150 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.273 -0.251 13.916 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.650 -1.250 14.335 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.637 -1.499 14.551 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.258 -3.097 13.898 1.00 0.00 H new ATOM 351 N PHE A 26 -5.830 1.084 11.511 1.00 0.00 N ATOM 352 CA PHE A 26 -6.642 2.289 11.528 1.00 0.00 C ATOM 353 C PHE A 26 -7.571 2.342 10.313 1.00 0.00 C ATOM 354 O PHE A 26 -8.774 2.560 10.455 1.00 0.00 O ATOM 355 CB PHE A 26 -5.681 3.478 11.473 1.00 0.00 C ATOM 356 CG PHE A 26 -4.364 3.247 12.216 1.00 0.00 C ATOM 357 CD1 PHE A 26 -3.312 2.673 11.574 1.00 0.00 C ATOM 358 CD2 PHE A 26 -4.244 3.617 13.520 1.00 0.00 C ATOM 359 CE1 PHE A 26 -2.089 2.459 12.264 1.00 0.00 C ATOM 360 CE2 PHE A 26 -3.023 3.403 14.209 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.971 2.829 13.568 1.00 0.00 C ATOM 0 H PHE A 26 -5.140 1.045 10.761 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.260 2.308 12.425 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.463 3.708 10.430 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.176 4.352 11.895 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.406 2.380 10.539 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.079 4.074 14.030 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.253 2.003 11.754 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.929 3.696 15.244 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.042 2.667 14.094 1.00 0.00 H new ATOM 370 N GLY A 27 -6.977 2.139 9.146 1.00 0.00 N ATOM 371 CA GLY A 27 -7.736 2.162 7.908 1.00 0.00 C ATOM 372 C GLY A 27 -6.908 2.761 6.768 1.00 0.00 C ATOM 373 O GLY A 27 -5.735 2.429 6.609 1.00 0.00 O ATOM 0 H GLY A 27 -5.980 1.958 9.032 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.043 1.149 7.646 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.647 2.745 8.046 1.00 0.00 H new ATOM 377 N GLN A 28 -7.552 3.631 6.005 1.00 0.00 N ATOM 378 CA GLN A 28 -6.891 4.279 4.886 1.00 0.00 C ATOM 379 C GLN A 28 -7.363 5.728 4.755 1.00 0.00 C ATOM 380 O GLN A 28 -7.671 6.188 3.657 1.00 0.00 O ATOM 381 CB GLN A 28 -7.128 3.506 3.587 1.00 0.00 C ATOM 382 CG GLN A 28 -8.472 2.775 3.622 1.00 0.00 C ATOM 383 CD GLN A 28 -9.170 2.846 2.262 1.00 0.00 C ATOM 384 OE1 GLN A 28 -8.610 2.516 1.230 1.00 0.00 O ATOM 385 NE2 GLN A 28 -10.421 3.295 2.318 1.00 0.00 N ATOM 0 H GLN A 28 -8.526 3.903 6.140 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.818 4.284 5.078 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -7.106 4.193 2.741 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.323 2.787 3.435 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.316 1.733 3.901 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.111 3.217 4.386 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.830 3.554 3.216 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.971 3.380 1.463 1.00 0.00 H new ATOM 392 N GLN A 29 -7.406 6.407 5.893 1.00 0.00 N ATOM 393 CA GLN A 29 -7.836 7.795 5.920 1.00 0.00 C ATOM 394 C GLN A 29 -6.654 8.723 5.630 1.00 0.00 C ATOM 395 O GLN A 29 -6.783 9.677 4.865 1.00 0.00 O ATOM 396 CB GLN A 29 -8.488 8.141 7.259 1.00 0.00 C ATOM 397 CG GLN A 29 -9.931 8.611 7.061 1.00 0.00 C ATOM 398 CD GLN A 29 -9.995 10.133 6.915 1.00 0.00 C ATOM 399 OE1 GLN A 29 -9.357 10.728 6.064 1.00 0.00 O ATOM 400 NE2 GLN A 29 -10.801 10.727 7.792 1.00 0.00 N ATOM 0 H GLN A 29 -7.150 6.022 6.802 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.585 7.938 5.141 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.472 7.268 7.912 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.913 8.921 7.757 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.353 8.139 6.174 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.539 8.297 7.909 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.307 10.168 8.479 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.913 11.741 7.777 1.00 0.00 H new ATOM 407 N ASP A 30 -5.530 8.409 6.256 1.00 0.00 N ATOM 408 CA ASP A 30 -4.326 9.202 6.075 1.00 0.00 C ATOM 409 C ASP A 30 -3.171 8.284 5.672 1.00 0.00 C ATOM 410 O ASP A 30 -2.347 7.913 6.507 1.00 0.00 O ATOM 411 CB ASP A 30 -3.934 9.913 7.372 1.00 0.00 C ATOM 412 CG ASP A 30 -4.595 11.276 7.588 1.00 0.00 C ATOM 413 OD1 ASP A 30 -4.313 12.244 6.866 1.00 0.00 O ATOM 414 OD2 ASP A 30 -5.444 11.322 8.558 1.00 0.00 O ATOM 0 H ASP A 30 -5.427 7.616 6.889 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.525 9.945 5.302 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.185 9.267 8.213 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.852 10.045 7.384 1.00 0.00 H new ATOM 419 N TRP A 31 -3.148 7.942 4.392 1.00 0.00 N ATOM 420 CA TRP A 31 -2.107 7.074 3.867 1.00 0.00 C ATOM 421 C TRP A 31 -0.753 7.648 4.293 1.00 0.00 C ATOM 422 O TRP A 31 0.153 6.902 4.658 1.00 0.00 O ATOM 423 CB TRP A 31 -2.238 6.914 2.352 1.00 0.00 C ATOM 424 CG TRP A 31 -3.483 6.138 1.914 1.00 0.00 C ATOM 425 CD1 TRP A 31 -4.694 6.625 1.608 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.589 4.709 1.744 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.568 5.619 1.255 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.875 4.416 1.340 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.630 3.697 1.925 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -5.320 3.114 1.083 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -3.089 2.401 1.664 1.00 0.00 C ATOM 432 CH2 TRP A 31 -4.381 2.090 1.257 1.00 0.00 C ATOM 0 H TRP A 31 -3.834 8.250 3.703 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.203 6.068 4.275 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.258 7.902 1.893 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.352 6.404 1.973 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -4.952 7.673 1.635 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.544 5.735 0.982 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.618 3.904 2.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.333 2.910 0.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.391 1.586 1.787 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.660 1.062 1.076 1.00 0.00 H new ATOM 442 N LYS A 32 -0.661 8.969 4.231 1.00 0.00 N ATOM 443 CA LYS A 32 0.567 9.650 4.604 1.00 0.00 C ATOM 444 C LYS A 32 1.152 8.989 5.854 1.00 0.00 C ATOM 445 O LYS A 32 2.333 8.648 5.884 1.00 0.00 O ATOM 446 CB LYS A 32 0.318 11.152 4.763 1.00 0.00 C ATOM 447 CG LYS A 32 0.428 11.871 3.416 1.00 0.00 C ATOM 448 CD LYS A 32 -0.185 13.271 3.490 1.00 0.00 C ATOM 449 CE LYS A 32 0.884 14.320 3.805 1.00 0.00 C ATOM 450 NZ LYS A 32 0.259 15.637 4.054 1.00 0.00 N ATOM 0 H LYS A 32 -1.416 9.585 3.928 1.00 0.00 H new ATOM 0 HA LYS A 32 1.312 9.554 3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.672 11.317 5.188 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.040 11.572 5.464 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.475 11.944 3.123 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.079 11.289 2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.668 13.511 2.543 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.959 13.293 4.257 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.458 14.012 4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.585 14.395 2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.998 16.337 4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.269 15.936 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.392 15.565 4.862 1.00 0.00 H new ATOM 459 N PHE A 33 0.298 8.828 6.854 1.00 0.00 N ATOM 460 CA PHE A 33 0.716 8.214 8.103 1.00 0.00 C ATOM 461 C PHE A 33 1.105 6.749 7.890 1.00 0.00 C ATOM 462 O PHE A 33 2.047 6.257 8.511 1.00 0.00 O ATOM 463 CB PHE A 33 -0.479 8.279 9.055 1.00 0.00 C ATOM 464 CG PHE A 33 -0.417 7.268 10.203 1.00 0.00 C ATOM 465 CD1 PHE A 33 0.737 7.105 10.903 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.515 6.532 10.520 1.00 0.00 C ATOM 467 CE1 PHE A 33 0.795 6.166 11.967 1.00 0.00 C ATOM 468 CE2 PHE A 33 -1.457 5.594 11.585 1.00 0.00 C ATOM 469 CZ PHE A 33 -0.304 5.431 12.286 1.00 0.00 C ATOM 0 H PHE A 33 -0.681 9.112 6.825 1.00 0.00 H new ATOM 0 HA PHE A 33 1.584 8.738 8.504 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.543 9.284 9.473 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.393 8.111 8.486 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.609 7.689 10.650 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.431 6.660 9.962 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.712 6.036 12.523 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.330 5.010 11.838 1.00 0.00 H new ATOM 0 HZ PHE A 33 -0.261 4.718 13.096 1.00 0.00 H new ATOM 478 N LEU A 34 0.361 6.094 7.012 1.00 0.00 N ATOM 479 CA LEU A 34 0.616 4.696 6.710 1.00 0.00 C ATOM 480 C LEU A 34 1.983 4.566 6.033 1.00 0.00 C ATOM 481 O LEU A 34 2.818 3.773 6.462 1.00 0.00 O ATOM 482 CB LEU A 34 -0.534 4.107 5.891 1.00 0.00 C ATOM 483 CG LEU A 34 -1.912 4.131 6.556 1.00 0.00 C ATOM 484 CD1 LEU A 34 -3.013 3.795 5.547 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.949 3.207 7.775 1.00 0.00 C ATOM 0 H LEU A 34 -0.419 6.506 6.500 1.00 0.00 H new ATOM 0 HA LEU A 34 0.657 4.109 7.628 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.598 4.650 4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.288 3.073 5.647 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.101 5.143 6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.982 3.819 6.045 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.002 4.527 4.739 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.840 2.800 5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.939 3.243 8.229 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.729 2.186 7.464 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.205 3.533 8.502 1.00 0.00 H new ATOM 496 N ALA A 35 2.166 5.356 4.985 1.00 0.00 N ATOM 497 CA ALA A 35 3.417 5.340 4.245 1.00 0.00 C ATOM 498 C ALA A 35 4.562 5.733 5.180 1.00 0.00 C ATOM 499 O ALA A 35 5.650 5.162 5.108 1.00 0.00 O ATOM 500 CB ALA A 35 3.306 6.270 3.035 1.00 0.00 C ATOM 0 H ALA A 35 1.469 6.011 4.631 1.00 0.00 H new ATOM 0 HA ALA A 35 3.628 4.339 3.868 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.244 6.258 2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.497 5.930 2.388 1.00 0.00 H new ATOM 0 HB3 ALA A 35 3.098 7.285 3.374 1.00 0.00 H new ATOM 506 N SER A 36 4.280 6.706 6.034 1.00 0.00 N ATOM 507 CA SER A 36 5.274 7.181 6.981 1.00 0.00 C ATOM 508 C SER A 36 5.878 6.000 7.744 1.00 0.00 C ATOM 509 O SER A 36 7.054 6.026 8.105 1.00 0.00 O ATOM 510 CB SER A 36 4.665 8.188 7.959 1.00 0.00 C ATOM 511 OG SER A 36 4.241 9.380 7.304 1.00 0.00 O ATOM 0 H SER A 36 3.378 7.178 6.090 1.00 0.00 H new ATOM 0 HA SER A 36 6.063 7.686 6.424 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.815 7.732 8.467 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.398 8.437 8.726 1.00 0.00 H new ATOM 0 HG SER A 36 3.318 9.272 6.993 1.00 0.00 H new ATOM 516 N HIS A 37 5.047 4.992 7.965 1.00 0.00 N ATOM 517 CA HIS A 37 5.485 3.804 8.677 1.00 0.00 C ATOM 518 C HIS A 37 6.601 3.115 7.889 1.00 0.00 C ATOM 519 O HIS A 37 7.554 2.604 8.474 1.00 0.00 O ATOM 520 CB HIS A 37 4.303 2.876 8.966 1.00 0.00 C ATOM 521 CG HIS A 37 4.095 2.584 10.432 1.00 0.00 C ATOM 522 ND1 HIS A 37 4.642 1.480 11.061 1.00 0.00 N ATOM 523 CD2 HIS A 37 3.395 3.263 11.386 1.00 0.00 C ATOM 524 CE1 HIS A 37 4.282 1.503 12.336 1.00 0.00 C ATOM 525 NE2 HIS A 37 3.508 2.608 12.535 1.00 0.00 N ATOM 0 H HIS A 37 4.073 4.974 7.663 1.00 0.00 H new ATOM 0 HA HIS A 37 5.894 4.088 9.647 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.395 3.325 8.563 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.455 1.935 8.437 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.843 4.178 11.232 1.00 0.00 H new ATOM 0 HE1 HIS A 37 4.554 0.775 13.086 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.085 2.886 13.421 1.00 0.00 H new ATOM 532 N PHE A 38 6.444 3.123 6.573 1.00 0.00 N ATOM 533 CA PHE A 38 7.426 2.506 5.699 1.00 0.00 C ATOM 534 C PHE A 38 8.638 3.419 5.504 1.00 0.00 C ATOM 535 O PHE A 38 8.567 4.617 5.775 1.00 0.00 O ATOM 536 CB PHE A 38 6.745 2.285 4.346 1.00 0.00 C ATOM 537 CG PHE A 38 5.759 1.115 4.330 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.216 -0.158 4.187 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.425 1.348 4.457 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.302 -1.243 4.172 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.510 0.263 4.441 1.00 0.00 C ATOM 542 CZ PHE A 38 3.968 -1.011 4.298 1.00 0.00 C ATOM 0 H PHE A 38 5.651 3.547 6.091 1.00 0.00 H new ATOM 0 HA PHE A 38 7.777 1.571 6.136 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.217 3.196 4.063 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.510 2.112 3.589 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.275 -0.343 4.085 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.062 2.359 4.570 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.666 -2.254 4.060 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.451 0.448 4.542 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.272 -1.837 4.285 1.00 0.00 H new ATOM 551 N PRO A 39 9.750 2.803 5.021 1.00 0.00 N ATOM 552 CA PRO A 39 10.976 3.548 4.787 1.00 0.00 C ATOM 553 C PRO A 39 10.863 4.406 3.526 1.00 0.00 C ATOM 554 O PRO A 39 10.445 5.561 3.591 1.00 0.00 O ATOM 555 CB PRO A 39 12.065 2.491 4.692 1.00 0.00 C ATOM 556 CG PRO A 39 11.350 1.180 4.412 1.00 0.00 C ATOM 557 CD PRO A 39 9.870 1.387 4.689 1.00 0.00 C ATOM 0 HA PRO A 39 11.197 4.258 5.584 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.771 2.728 3.896 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.636 2.434 5.619 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.505 0.874 3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.749 0.386 5.043 1.00 0.00 H new ATOM 0 HD2 PRO A 39 9.265 1.131 3.819 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.529 0.757 5.511 1.00 0.00 H new ATOM 562 N ASN A 40 11.242 3.807 2.406 1.00 0.00 N ATOM 563 CA ASN A 40 11.188 4.502 1.131 1.00 0.00 C ATOM 564 C ASN A 40 9.825 4.261 0.480 1.00 0.00 C ATOM 565 O ASN A 40 9.709 3.466 -0.452 1.00 0.00 O ATOM 566 CB ASN A 40 12.265 3.985 0.176 1.00 0.00 C ATOM 567 CG ASN A 40 12.255 4.769 -1.138 1.00 0.00 C ATOM 568 OD1 ASN A 40 11.217 5.114 -1.677 1.00 0.00 O ATOM 569 ND2 ASN A 40 13.466 5.029 -1.623 1.00 0.00 N ATOM 0 H ASN A 40 11.587 2.849 2.355 1.00 0.00 H new ATOM 0 HA ASN A 40 11.351 5.563 1.319 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.244 4.070 0.647 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.099 2.927 -0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 40 13.565 5.546 -2.496 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.295 4.711 -1.121 1.00 0.00 H new ATOM 575 N ARG A 41 8.826 4.963 0.997 1.00 0.00 N ATOM 576 CA ARG A 41 7.475 4.835 0.478 1.00 0.00 C ATOM 577 C ARG A 41 6.699 6.136 0.690 1.00 0.00 C ATOM 578 O ARG A 41 7.166 7.034 1.389 1.00 0.00 O ATOM 579 CB ARG A 41 6.729 3.687 1.162 1.00 0.00 C ATOM 580 CG ARG A 41 7.352 2.337 0.805 1.00 0.00 C ATOM 581 CD ARG A 41 7.066 1.968 -0.653 1.00 0.00 C ATOM 582 NE ARG A 41 8.323 1.581 -1.333 1.00 0.00 N ATOM 583 CZ ARG A 41 9.015 0.455 -1.057 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.580 -0.403 -0.111 1.00 0.00 N ATOM 585 NH2 ARG A 41 10.126 0.208 -1.726 1.00 0.00 N ATOM 0 H ARG A 41 8.926 5.622 1.769 1.00 0.00 H new ATOM 0 HA ARG A 41 7.548 4.622 -0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.751 3.827 2.243 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.682 3.699 0.861 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.429 2.375 0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.956 1.564 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.352 1.146 -0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.610 2.813 -1.168 1.00 0.00 H new ATOM 0 HE ARG A 41 8.688 2.203 -2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.722 -0.203 0.403 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.110 -1.251 0.091 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.449 0.863 -2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.662 -0.638 -1.531 1.00 0.00 H new ATOM 595 N THR A 42 5.529 6.198 0.073 1.00 0.00 N ATOM 596 CA THR A 42 4.684 7.375 0.186 1.00 0.00 C ATOM 597 C THR A 42 3.210 6.986 0.061 1.00 0.00 C ATOM 598 O THR A 42 2.878 5.987 -0.575 1.00 0.00 O ATOM 599 CB THR A 42 5.138 8.385 -0.871 1.00 0.00 C ATOM 600 OG1 THR A 42 4.425 9.574 -0.542 1.00 0.00 O ATOM 601 CG2 THR A 42 4.642 8.028 -2.273 1.00 0.00 C ATOM 0 H THR A 42 5.145 5.452 -0.507 1.00 0.00 H new ATOM 0 HA THR A 42 4.783 7.841 1.166 1.00 0.00 H new ATOM 0 HB THR A 42 6.226 8.442 -0.876 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.661 10.283 -1.176 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.992 8.776 -2.984 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.028 7.049 -2.557 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.552 8.004 -2.278 1.00 0.00 H new ATOM 609 N ASP A 43 2.363 7.799 0.678 1.00 0.00 N ATOM 610 CA ASP A 43 0.931 7.552 0.644 1.00 0.00 C ATOM 611 C ASP A 43 0.531 7.087 -0.758 1.00 0.00 C ATOM 612 O ASP A 43 -0.260 6.156 -0.904 1.00 0.00 O ATOM 613 CB ASP A 43 0.146 8.827 0.960 1.00 0.00 C ATOM 614 CG ASP A 43 0.675 10.096 0.289 1.00 0.00 C ATOM 615 OD1 ASP A 43 1.730 10.625 0.666 1.00 0.00 O ATOM 616 OD2 ASP A 43 -0.057 10.549 -0.673 1.00 0.00 O ATOM 0 H ASP A 43 2.641 8.628 1.203 1.00 0.00 H new ATOM 0 HA ASP A 43 0.702 6.791 1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.891 8.681 0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.147 8.978 2.040 1.00 0.00 H new ATOM 621 N GLN A 44 1.095 7.756 -1.753 1.00 0.00 N ATOM 622 CA GLN A 44 0.807 7.423 -3.137 1.00 0.00 C ATOM 623 C GLN A 44 1.120 5.948 -3.404 1.00 0.00 C ATOM 624 O GLN A 44 0.226 5.171 -3.737 1.00 0.00 O ATOM 625 CB GLN A 44 1.585 8.329 -4.093 1.00 0.00 C ATOM 626 CG GLN A 44 0.680 8.854 -5.208 1.00 0.00 C ATOM 627 CD GLN A 44 1.471 9.068 -6.501 1.00 0.00 C ATOM 628 OE1 GLN A 44 2.623 9.467 -6.496 1.00 0.00 O ATOM 629 NE2 GLN A 44 0.788 8.779 -7.606 1.00 0.00 N ATOM 0 H GLN A 44 1.750 8.528 -1.628 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.255 7.588 -3.316 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.011 9.167 -3.540 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.419 7.776 -4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.131 8.148 -5.386 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.222 9.793 -4.898 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.175 8.449 -7.539 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.227 8.888 -8.520 1.00 0.00 H new ATOM 636 N GLN A 45 2.391 5.608 -3.248 1.00 0.00 N ATOM 637 CA GLN A 45 2.832 4.241 -3.468 1.00 0.00 C ATOM 638 C GLN A 45 1.899 3.260 -2.754 1.00 0.00 C ATOM 639 O GLN A 45 1.470 2.268 -3.340 1.00 0.00 O ATOM 640 CB GLN A 45 4.279 4.051 -3.011 1.00 0.00 C ATOM 641 CG GLN A 45 5.251 4.754 -3.962 1.00 0.00 C ATOM 642 CD GLN A 45 5.304 4.043 -5.316 1.00 0.00 C ATOM 643 OE1 GLN A 45 4.653 3.036 -5.543 1.00 0.00 O ATOM 644 NE2 GLN A 45 6.113 4.620 -6.198 1.00 0.00 N ATOM 0 H GLN A 45 3.129 6.255 -2.972 1.00 0.00 H new ATOM 0 HA GLN A 45 2.793 4.036 -4.538 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.401 4.447 -2.003 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.513 2.987 -2.966 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.942 5.790 -4.103 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.247 4.776 -3.519 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.629 5.462 -5.942 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.218 4.221 -7.131 1.00 0.00 H new ATOM 651 N CYS A 46 1.611 3.574 -1.499 1.00 0.00 N ATOM 652 CA CYS A 46 0.737 2.733 -0.699 1.00 0.00 C ATOM 653 C CYS A 46 -0.638 2.694 -1.371 1.00 0.00 C ATOM 654 O CYS A 46 -1.030 1.669 -1.928 1.00 0.00 O ATOM 655 CB CYS A 46 0.651 3.222 0.748 1.00 0.00 C ATOM 656 SG CYS A 46 2.176 2.770 1.653 1.00 0.00 S ATOM 0 H CYS A 46 1.968 4.399 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 46 1.145 1.724 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.514 4.303 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.217 2.781 1.238 1.00 0.00 H new ATOM 0 HG CYS A 46 2.831 1.873 0.978 1.00 0.00 H new ATOM 661 N GLN A 47 -1.330 3.819 -1.296 1.00 0.00 N ATOM 662 CA GLN A 47 -2.652 3.926 -1.889 1.00 0.00 C ATOM 663 C GLN A 47 -2.672 3.256 -3.264 1.00 0.00 C ATOM 664 O GLN A 47 -3.563 2.459 -3.557 1.00 0.00 O ATOM 665 CB GLN A 47 -3.094 5.388 -1.986 1.00 0.00 C ATOM 666 CG GLN A 47 -4.595 5.491 -2.266 1.00 0.00 C ATOM 667 CD GLN A 47 -5.256 6.516 -1.343 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.620 7.411 -0.811 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.564 6.337 -1.185 1.00 0.00 N ATOM 0 H GLN A 47 -1.001 4.666 -0.833 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.361 3.409 -1.243 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.858 5.905 -1.056 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.538 5.888 -2.779 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.756 5.776 -3.306 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.062 4.516 -2.127 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.034 5.567 -1.660 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.097 6.970 -0.589 1.00 0.00 H new ATOM 676 N TYR A 48 -1.680 3.601 -4.071 1.00 0.00 N ATOM 677 CA TYR A 48 -1.573 3.042 -5.408 1.00 0.00 C ATOM 678 C TYR A 48 -1.388 1.525 -5.354 1.00 0.00 C ATOM 679 O TYR A 48 -2.254 0.774 -5.800 1.00 0.00 O ATOM 680 CB TYR A 48 -0.326 3.675 -6.030 1.00 0.00 C ATOM 681 CG TYR A 48 -0.001 3.159 -7.433 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.681 1.969 -7.590 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.389 3.883 -8.541 1.00 0.00 C ATOM 684 CE1 TYR A 48 0.986 1.482 -8.910 1.00 0.00 C ATOM 685 CE2 TYR A 48 -0.083 3.397 -9.862 1.00 0.00 C ATOM 686 CZ TYR A 48 0.590 2.221 -9.982 1.00 0.00 C ATOM 687 OH TYR A 48 0.878 1.762 -11.228 1.00 0.00 O ATOM 0 H TYR A 48 -0.942 4.261 -3.825 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.476 3.245 -5.983 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.463 4.755 -6.074 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.528 3.488 -5.378 1.00 0.00 H new ATOM 0 HD1 TYR A 48 0.986 1.403 -6.722 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.922 4.814 -8.418 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.517 0.551 -9.046 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.381 3.954 -10.738 1.00 0.00 H new ATOM 0 HH TYR A 48 0.534 2.391 -11.896 1.00 0.00 H new ATOM 696 N ARG A 49 -0.252 1.118 -4.804 1.00 0.00 N ATOM 697 CA ARG A 49 0.057 -0.296 -4.687 1.00 0.00 C ATOM 698 C ARG A 49 -1.130 -1.051 -4.085 1.00 0.00 C ATOM 699 O ARG A 49 -1.317 -2.236 -4.356 1.00 0.00 O ATOM 700 CB ARG A 49 1.292 -0.519 -3.810 1.00 0.00 C ATOM 701 CG ARG A 49 1.542 -2.012 -3.585 1.00 0.00 C ATOM 702 CD ARG A 49 2.162 -2.656 -4.828 1.00 0.00 C ATOM 703 NE ARG A 49 2.060 -4.129 -4.737 1.00 0.00 N ATOM 704 CZ ARG A 49 2.867 -4.986 -5.399 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.843 -4.521 -6.208 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.687 -6.284 -5.243 1.00 0.00 N ATOM 0 H ARG A 49 0.464 1.743 -4.435 1.00 0.00 H new ATOM 0 HA ARG A 49 0.263 -0.674 -5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.164 -0.068 -4.283 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.156 -0.021 -2.850 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.205 -2.149 -2.731 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.603 -2.510 -3.343 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.652 -2.302 -5.724 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.207 -2.360 -4.918 1.00 0.00 H new ATOM 0 HE ARG A 49 1.335 -4.522 -4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.975 -3.516 -6.323 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.448 -5.175 -6.705 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.947 -6.626 -4.630 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.288 -6.945 -5.736 1.00 0.00 H new ATOM 716 N TRP A 50 -1.901 -0.334 -3.281 1.00 0.00 N ATOM 717 CA TRP A 50 -3.064 -0.922 -2.639 1.00 0.00 C ATOM 718 C TRP A 50 -4.194 -0.978 -3.669 1.00 0.00 C ATOM 719 O TRP A 50 -4.667 -2.059 -4.017 1.00 0.00 O ATOM 720 CB TRP A 50 -3.445 -0.145 -1.376 1.00 0.00 C ATOM 721 CG TRP A 50 -4.846 -0.461 -0.850 1.00 0.00 C ATOM 722 CD1 TRP A 50 -6.022 -0.034 -1.329 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.172 -1.293 0.282 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.079 -0.529 -0.592 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.545 -1.319 0.420 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.334 -2.002 1.161 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.201 -2.038 1.426 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.006 -2.715 2.162 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.387 -2.751 2.314 1.00 0.00 C ATOM 0 H TRP A 50 -1.743 0.649 -3.059 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.848 -1.936 -2.303 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.717 -0.363 -0.594 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.379 0.923 -1.585 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.130 0.616 -2.185 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -8.069 -0.349 -0.759 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.258 -1.997 1.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.278 -2.042 1.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.409 -3.276 2.865 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -6.830 -3.326 3.113 1.00 0.00 H new ATOM 739 N LEU A 51 -4.593 0.199 -4.128 1.00 0.00 N ATOM 740 CA LEU A 51 -5.658 0.296 -5.110 1.00 0.00 C ATOM 741 C LEU A 51 -5.231 -0.422 -6.393 1.00 0.00 C ATOM 742 O LEU A 51 -6.036 -0.600 -7.306 1.00 0.00 O ATOM 743 CB LEU A 51 -6.055 1.758 -5.328 1.00 0.00 C ATOM 744 CG LEU A 51 -6.954 2.376 -4.255 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.194 3.861 -4.529 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.267 1.598 -4.128 1.00 0.00 C ATOM 0 H LEU A 51 -4.198 1.093 -3.838 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.556 -0.204 -4.747 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.145 2.354 -5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.563 1.836 -6.289 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.441 2.305 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.836 4.275 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.241 4.389 -4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.677 3.979 -5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.889 2.057 -3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.795 1.618 -5.081 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.053 0.565 -3.853 1.00 0.00 H new ATOM 757 N ARG A 52 -3.965 -0.813 -6.420 1.00 0.00 N ATOM 758 CA ARG A 52 -3.422 -1.508 -7.574 1.00 0.00 C ATOM 759 C ARG A 52 -3.289 -3.003 -7.280 1.00 0.00 C ATOM 760 O ARG A 52 -3.689 -3.837 -8.091 1.00 0.00 O ATOM 761 CB ARG A 52 -2.051 -0.947 -7.959 1.00 0.00 C ATOM 762 CG ARG A 52 -2.191 0.406 -8.660 1.00 0.00 C ATOM 763 CD ARG A 52 -3.216 0.334 -9.793 1.00 0.00 C ATOM 764 NE ARG A 52 -2.883 1.326 -10.840 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.734 1.712 -11.815 1.00 0.00 C ATOM 766 NH1 ARG A 52 -4.978 1.192 -11.884 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.332 2.607 -12.699 1.00 0.00 N ATOM 0 H ARG A 52 -3.300 -0.662 -5.661 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.111 -1.358 -8.406 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.435 -0.836 -7.066 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.538 -1.650 -8.615 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.495 1.164 -7.938 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.225 0.715 -9.058 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.228 -0.669 -10.221 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.216 0.526 -9.403 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.953 1.744 -10.824 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.281 0.502 -11.197 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.615 1.489 -12.624 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.391 2.996 -12.639 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.963 2.909 -13.442 1.00 0.00 H new ATOM 777 N VAL A 53 -2.726 -3.298 -6.117 1.00 0.00 N ATOM 778 CA VAL A 53 -2.535 -4.677 -5.706 1.00 0.00 C ATOM 779 C VAL A 53 -3.496 -5.002 -4.560 1.00 0.00 C ATOM 780 O VAL A 53 -4.359 -5.868 -4.696 1.00 0.00 O ATOM 781 CB VAL A 53 -1.068 -4.917 -5.342 1.00 0.00 C ATOM 782 CG1 VAL A 53 -0.832 -6.376 -4.946 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.143 -4.503 -6.488 1.00 0.00 C ATOM 0 H VAL A 53 -2.396 -2.604 -5.446 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.767 -5.355 -6.527 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.831 -4.294 -4.480 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.218 -6.519 -4.692 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.451 -6.623 -4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.095 -7.027 -5.780 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.893 -4.684 -6.203 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.382 -5.086 -7.377 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.281 -3.443 -6.702 1.00 0.00 H new ATOM 793 N LEU A 54 -3.315 -4.289 -3.458 1.00 0.00 N ATOM 794 CA LEU A 54 -4.154 -4.490 -2.291 1.00 0.00 C ATOM 795 C LEU A 54 -5.526 -3.859 -2.540 1.00 0.00 C ATOM 796 O LEU A 54 -5.885 -2.871 -1.901 1.00 0.00 O ATOM 797 CB LEU A 54 -3.457 -3.968 -1.032 1.00 0.00 C ATOM 798 CG LEU A 54 -1.933 -4.097 -1.009 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.368 -3.671 0.349 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.496 -5.512 -1.392 1.00 0.00 C ATOM 0 H LEU A 54 -2.599 -3.571 -3.350 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.317 -5.554 -2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.715 -2.916 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.860 -4.500 -0.170 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.522 -3.420 -1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.283 -3.772 0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.634 -2.632 0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.785 -4.305 1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.408 -5.576 -1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.917 -6.227 -0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -1.851 -5.743 -2.396 1.00 0.00 H new ATOM 811 N SER A 55 -6.255 -4.456 -3.471 1.00 0.00 N ATOM 812 CA SER A 55 -7.580 -3.965 -3.812 1.00 0.00 C ATOM 813 C SER A 55 -8.491 -5.135 -4.190 1.00 0.00 C ATOM 814 O SER A 55 -8.511 -5.562 -5.344 1.00 0.00 O ATOM 815 CB SER A 55 -7.514 -2.952 -4.957 1.00 0.00 C ATOM 816 OG SER A 55 -8.156 -1.725 -4.622 1.00 0.00 O ATOM 0 H SER A 55 -5.954 -5.275 -4.000 1.00 0.00 H new ATOM 0 HA SER A 55 -7.992 -3.460 -2.939 1.00 0.00 H new ATOM 0 HB2 SER A 55 -6.472 -2.758 -5.210 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.984 -3.377 -5.844 1.00 0.00 H new ATOM 0 HG SER A 55 -8.275 -1.186 -5.432 1.00 0.00 H new