USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 349 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -4.63! C(o=-4.6!,f=-5.9!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -2.79 K(o=-2.8,f=-2.2!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.66! C(o=-3.7!,f=-5.4!) USER MOD Single : A 24 LYS NZ :NH3+ 160:sc= -0.677 (180deg=-1.19) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.147) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -2.9! K(o=-2.9!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.107 -3.002 6.076 1.00 0.00 N ATOM 51 CA LYS A 4 -21.471 -4.274 5.733 1.00 0.00 C ATOM 52 C LYS A 4 -20.909 -4.266 4.315 1.00 0.00 C ATOM 53 O LYS A 4 -19.925 -4.946 4.038 1.00 0.00 O ATOM 54 CB LYS A 4 -22.458 -5.424 5.908 1.00 0.00 C ATOM 55 CG LYS A 4 -21.795 -6.765 6.182 1.00 0.00 C ATOM 56 CD LYS A 4 -22.674 -7.924 5.737 1.00 0.00 C ATOM 57 CE LYS A 4 -22.214 -8.492 4.403 1.00 0.00 C ATOM 58 NZ LYS A 4 -22.356 -9.974 4.351 1.00 0.00 N ATOM 0 HA LYS A 4 -20.633 -4.416 6.415 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -23.134 -5.189 6.730 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -23.068 -5.508 5.008 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -20.838 -6.812 5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -21.583 -6.856 7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -22.655 -8.708 6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -23.707 -7.587 5.653 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -22.795 -8.043 3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -21.172 -8.221 4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -22.032 -10.322 3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -21.781 -10.404 5.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -23.354 -10.232 4.487 1.00 0.00 H new ATOM 72 N GLN A 5 -21.522 -3.496 3.425 1.00 0.00 N ATOM 73 CA GLN A 5 -21.057 -3.410 2.046 1.00 0.00 C ATOM 74 C GLN A 5 -20.151 -2.203 1.883 1.00 0.00 C ATOM 75 O GLN A 5 -19.207 -2.214 1.096 1.00 0.00 O ATOM 76 CB GLN A 5 -22.268 -3.377 1.093 1.00 0.00 C ATOM 77 CG GLN A 5 -22.418 -2.121 0.228 1.00 0.00 C ATOM 78 CD GLN A 5 -21.269 -1.864 -0.701 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.538 -0.890 -0.534 1.00 0.00 O ATOM 80 NE2 GLN A 5 -21.110 -2.697 -1.688 1.00 0.00 N ATOM 0 H GLN A 5 -22.340 -2.923 3.632 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.467 -4.290 1.790 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -22.207 -4.242 0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -23.174 -3.493 1.687 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.332 -2.207 -0.360 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -22.540 -1.257 0.882 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -21.740 -3.493 -1.790 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.356 -2.554 -2.360 1.00 0.00 H new ATOM 89 N ILE A 6 -20.423 -1.190 2.678 1.00 0.00 N ATOM 90 CA ILE A 6 -19.634 0.011 2.688 1.00 0.00 C ATOM 91 C ILE A 6 -18.494 -0.148 3.686 1.00 0.00 C ATOM 92 O ILE A 6 -17.443 0.471 3.554 1.00 0.00 O ATOM 93 CB ILE A 6 -20.459 1.255 3.048 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.537 0.974 4.107 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.082 1.815 1.792 1.00 0.00 C ATOM 96 CD1 ILE A 6 -20.991 0.406 5.398 1.00 0.00 C ATOM 0 H ILE A 6 -21.202 -1.182 3.336 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.248 0.159 1.680 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.782 1.985 3.491 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.069 1.900 4.325 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.266 0.277 3.694 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.670 2.699 2.040 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.297 2.087 1.087 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.730 1.063 1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.811 0.234 6.095 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.484 -0.537 5.195 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.284 1.111 5.836 1.00 0.00 H new ATOM 108 N VAL A 7 -18.718 -1.026 4.668 1.00 0.00 N ATOM 109 CA VAL A 7 -17.740 -1.333 5.685 1.00 0.00 C ATOM 110 C VAL A 7 -16.699 -2.239 5.071 1.00 0.00 C ATOM 111 O VAL A 7 -15.507 -2.080 5.284 1.00 0.00 O ATOM 112 CB VAL A 7 -18.411 -2.019 6.890 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.453 -3.532 6.729 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.697 -1.631 8.157 1.00 0.00 C ATOM 0 H VAL A 7 -19.593 -1.541 4.770 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.274 -0.417 6.047 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.445 -1.678 6.944 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.934 -3.977 7.600 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.018 -3.787 5.832 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.437 -3.917 6.639 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.174 -2.118 9.007 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.655 -1.944 8.098 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.744 -0.550 8.285 1.00 0.00 H new ATOM 124 N TYR A 8 -17.192 -3.156 4.251 1.00 0.00 N ATOM 125 CA TYR A 8 -16.355 -4.079 3.510 1.00 0.00 C ATOM 126 C TYR A 8 -15.453 -3.270 2.622 1.00 0.00 C ATOM 127 O TYR A 8 -14.244 -3.478 2.562 1.00 0.00 O ATOM 128 CB TYR A 8 -17.208 -4.980 2.638 1.00 0.00 C ATOM 129 CG TYR A 8 -16.764 -6.395 2.721 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.503 -6.960 3.949 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.559 -7.156 1.590 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.060 -8.224 4.058 1.00 0.00 C ATOM 133 CE2 TYR A 8 -16.109 -8.438 1.682 1.00 0.00 C ATOM 134 CZ TYR A 8 -15.853 -8.984 2.925 1.00 0.00 C ATOM 135 OH TYR A 8 -15.398 -10.277 3.032 1.00 0.00 O ATOM 0 H TYR A 8 -18.190 -3.279 4.082 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.783 -4.695 4.204 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.251 -4.906 2.947 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -17.157 -4.641 1.603 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.658 -6.375 4.844 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.758 -6.730 0.618 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -15.866 -8.645 5.033 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -15.953 -9.024 0.789 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.309 -10.667 2.138 1.00 0.00 H new ATOM 145 N TRP A 9 -16.076 -2.301 1.964 1.00 0.00 N ATOM 146 CA TRP A 9 -15.370 -1.392 1.096 1.00 0.00 C ATOM 147 C TRP A 9 -14.404 -0.618 1.932 1.00 0.00 C ATOM 148 O TRP A 9 -13.183 -0.677 1.778 1.00 0.00 O ATOM 149 CB TRP A 9 -16.360 -0.413 0.497 1.00 0.00 C ATOM 150 CG TRP A 9 -16.624 -0.676 -0.906 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.727 -1.196 -1.440 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.736 -0.425 -1.945 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.573 -1.278 -2.806 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.348 -0.805 -3.130 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.479 0.094 -1.960 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.731 -0.678 -4.353 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.842 0.229 -3.170 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.479 -0.161 -4.361 1.00 0.00 C ATOM 0 H TRP A 9 -17.080 -2.131 2.022 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.859 -1.942 0.306 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.296 -0.461 1.054 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.975 0.601 0.607 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.603 -1.505 -0.889 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.266 -1.635 -3.463 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.993 0.393 -1.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.223 -0.977 -5.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.843 0.638 -3.206 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.960 -0.046 -5.301 1.00 0.00 H new ATOM 169 N LYS A 10 -15.016 0.097 2.836 1.00 0.00 N ATOM 170 CA LYS A 10 -14.317 0.929 3.788 1.00 0.00 C ATOM 171 C LYS A 10 -13.176 0.162 4.440 1.00 0.00 C ATOM 172 O LYS A 10 -12.048 0.639 4.487 1.00 0.00 O ATOM 173 CB LYS A 10 -15.305 1.423 4.843 1.00 0.00 C ATOM 174 CG LYS A 10 -14.649 2.062 6.047 1.00 0.00 C ATOM 175 CD LYS A 10 -15.241 1.545 7.348 1.00 0.00 C ATOM 176 CE LYS A 10 -16.238 2.530 7.939 1.00 0.00 C ATOM 177 NZ LYS A 10 -15.560 3.656 8.637 1.00 0.00 N ATOM 0 H LYS A 10 -16.031 0.121 2.937 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.886 1.785 3.268 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.981 2.145 4.384 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.915 0.583 5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.578 1.860 6.028 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.770 3.144 5.996 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.734 0.590 7.170 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.441 1.362 8.065 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.872 2.924 7.145 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.891 2.009 8.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -16.274 4.304 9.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.974 3.282 9.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.957 4.169 7.963 1.00 0.00 H new ATOM 191 N GLN A 11 -13.466 -1.034 4.933 1.00 0.00 N ATOM 192 CA GLN A 11 -12.441 -1.845 5.579 1.00 0.00 C ATOM 193 C GLN A 11 -11.487 -2.447 4.560 1.00 0.00 C ATOM 194 O GLN A 11 -10.587 -3.212 4.899 1.00 0.00 O ATOM 195 CB GLN A 11 -13.083 -2.941 6.429 1.00 0.00 C ATOM 196 CG GLN A 11 -13.626 -4.100 5.608 1.00 0.00 C ATOM 197 CD GLN A 11 -14.136 -5.270 6.446 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.710 -6.213 5.901 1.00 0.00 O ATOM 199 NE2 GLN A 11 -13.929 -5.240 7.771 1.00 0.00 N ATOM 0 H GLN A 11 -14.391 -1.462 4.900 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.861 -1.193 6.232 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.346 -3.320 7.137 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.894 -2.508 7.015 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.438 -3.737 4.978 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.842 -4.459 4.942 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.450 -4.445 8.195 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.250 -6.012 8.355 1.00 0.00 H new ATOM 208 N TRP A 12 -11.687 -2.089 3.314 1.00 0.00 N ATOM 209 CA TRP A 12 -10.842 -2.556 2.235 1.00 0.00 C ATOM 210 C TRP A 12 -10.015 -1.410 1.674 1.00 0.00 C ATOM 211 O TRP A 12 -8.858 -1.602 1.341 1.00 0.00 O ATOM 212 CB TRP A 12 -11.695 -3.183 1.145 1.00 0.00 C ATOM 213 CG TRP A 12 -10.903 -3.989 0.230 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.814 -5.321 0.186 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.062 -3.485 -0.758 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.928 -5.693 -0.783 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.457 -4.565 -1.390 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.783 -2.207 -1.148 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.557 -4.403 -2.423 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.886 -2.011 -2.182 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.275 -3.121 -2.816 1.00 0.00 C ATOM 0 H TRP A 12 -12.439 -1.467 3.017 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.158 -3.311 2.623 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.466 -3.804 1.600 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.206 -2.398 0.588 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.361 -6.001 0.822 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.663 -6.650 -1.014 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.253 -1.366 -0.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.093 -5.252 -2.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.650 -1.008 -2.507 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.576 -2.954 -3.622 1.00 0.00 H new ATOM 232 N LEU A 13 -10.592 -0.217 1.586 1.00 0.00 N ATOM 233 CA LEU A 13 -9.865 0.933 1.075 1.00 0.00 C ATOM 234 C LEU A 13 -9.318 1.770 2.217 1.00 0.00 C ATOM 235 O LEU A 13 -8.525 2.675 1.997 1.00 0.00 O ATOM 236 CB LEU A 13 -10.767 1.786 0.180 1.00 0.00 C ATOM 237 CG LEU A 13 -10.061 2.937 -0.543 1.00 0.00 C ATOM 238 CD1 LEU A 13 -9.936 2.641 -2.030 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.805 4.246 -0.320 1.00 0.00 C ATOM 0 H LEU A 13 -11.555 -0.024 1.861 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.028 0.569 0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.230 1.139 -0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.572 2.199 0.789 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.058 3.036 -0.128 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.432 3.471 -2.525 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.357 1.728 -2.172 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.929 2.511 -2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.288 5.052 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.821 4.157 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.840 4.468 0.747 1.00 0.00 H new ATOM 251 N SER A 14 -9.718 1.452 3.442 1.00 0.00 N ATOM 252 CA SER A 14 -9.218 2.183 4.592 1.00 0.00 C ATOM 253 C SER A 14 -7.909 1.572 5.039 1.00 0.00 C ATOM 254 O SER A 14 -6.942 2.276 5.312 1.00 0.00 O ATOM 255 CB SER A 14 -10.221 2.174 5.746 1.00 0.00 C ATOM 256 OG SER A 14 -10.311 3.450 6.355 1.00 0.00 O ATOM 0 H SER A 14 -10.377 0.704 3.660 1.00 0.00 H new ATOM 0 HA SER A 14 -9.065 3.222 4.299 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.202 1.874 5.377 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.920 1.434 6.488 1.00 0.00 H new ATOM 0 HG SER A 14 -10.960 3.417 7.088 1.00 0.00 H new ATOM 262 N LEU A 15 -7.895 0.254 5.108 1.00 0.00 N ATOM 263 CA LEU A 15 -6.719 -0.474 5.504 1.00 0.00 C ATOM 264 C LEU A 15 -5.782 -0.673 4.332 1.00 0.00 C ATOM 265 O LEU A 15 -4.641 -0.222 4.352 1.00 0.00 O ATOM 266 CB LEU A 15 -7.133 -1.812 6.095 1.00 0.00 C ATOM 267 CG LEU A 15 -8.163 -1.710 7.211 1.00 0.00 C ATOM 268 CD1 LEU A 15 -7.920 -0.475 8.063 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.539 -1.666 6.598 1.00 0.00 C ATOM 0 H LEU A 15 -8.699 -0.334 4.891 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.182 0.103 6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.537 -2.438 5.300 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.246 -2.317 6.479 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.077 -2.580 7.862 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.669 -0.425 8.853 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.926 -0.530 8.508 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.990 0.417 7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.287 -1.593 7.388 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.618 -0.799 5.942 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.709 -2.574 6.020 1.00 0.00 H new ATOM 281 N ARG A 16 -6.274 -1.340 3.304 1.00 0.00 N ATOM 282 CA ARG A 16 -5.463 -1.591 2.111 1.00 0.00 C ATOM 283 C ARG A 16 -4.749 -0.332 1.654 1.00 0.00 C ATOM 284 O ARG A 16 -3.685 -0.396 1.043 1.00 0.00 O ATOM 285 CB ARG A 16 -6.323 -2.129 0.974 1.00 0.00 C ATOM 286 CG ARG A 16 -6.612 -3.617 1.069 1.00 0.00 C ATOM 287 CD ARG A 16 -5.342 -4.425 1.273 1.00 0.00 C ATOM 288 NE ARG A 16 -5.486 -5.801 0.799 1.00 0.00 N ATOM 289 CZ ARG A 16 -5.357 -6.881 1.570 1.00 0.00 C ATOM 290 NH1 ARG A 16 -5.081 -6.763 2.864 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.506 -8.089 1.042 1.00 0.00 N ATOM 0 H ARG A 16 -7.221 -1.717 3.264 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.716 -2.338 2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.268 -1.586 0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.823 -1.926 0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.298 -3.802 1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.112 -3.949 0.159 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.518 -3.944 0.746 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.083 -4.432 2.332 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.700 -5.944 -0.188 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.965 -5.838 3.279 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.985 -7.597 3.443 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.718 -8.189 0.049 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.408 -8.918 1.629 1.00 0.00 H new ATOM 305 N ASN A 17 -5.359 0.798 1.949 1.00 0.00 N ATOM 306 CA ASN A 17 -4.828 2.093 1.584 1.00 0.00 C ATOM 307 C ASN A 17 -3.465 2.342 2.235 1.00 0.00 C ATOM 308 O ASN A 17 -2.429 2.145 1.601 1.00 0.00 O ATOM 309 CB ASN A 17 -5.833 3.158 1.982 1.00 0.00 C ATOM 310 CG ASN A 17 -6.529 3.781 0.798 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.324 3.379 -0.347 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.364 4.768 1.075 1.00 0.00 N ATOM 0 H ASN A 17 -6.245 0.842 2.453 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.669 2.128 0.506 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.578 2.718 2.644 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.324 3.937 2.549 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.872 5.232 0.322 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.500 5.065 2.041 1.00 0.00 H new ATOM 319 N PRO A 18 -3.420 2.781 3.508 1.00 0.00 N ATOM 320 CA PRO A 18 -2.172 3.039 4.183 1.00 0.00 C ATOM 321 C PRO A 18 -1.249 1.845 4.147 1.00 0.00 C ATOM 322 O PRO A 18 -0.043 1.967 4.347 1.00 0.00 O ATOM 323 CB PRO A 18 -2.568 3.347 5.627 1.00 0.00 C ATOM 324 CG PRO A 18 -3.953 2.849 5.735 1.00 0.00 C ATOM 325 CD PRO A 18 -4.538 3.070 4.382 1.00 0.00 C ATOM 0 HA PRO A 18 -1.628 3.853 3.703 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.908 2.847 6.336 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.511 4.415 5.837 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.975 1.794 6.009 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.510 3.389 6.501 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.383 2.409 4.192 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.898 4.091 4.257 1.00 0.00 H new ATOM 333 N ILE A 19 -1.837 0.685 3.909 1.00 0.00 N ATOM 334 CA ILE A 19 -1.070 -0.555 3.876 1.00 0.00 C ATOM 335 C ILE A 19 -0.272 -0.696 2.591 1.00 0.00 C ATOM 336 O ILE A 19 0.807 -1.275 2.583 1.00 0.00 O ATOM 337 CB ILE A 19 -1.978 -1.782 4.066 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.640 -1.713 5.444 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.183 -3.078 3.906 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.396 -2.966 5.834 1.00 0.00 C ATOM 0 H ILE A 19 -2.836 0.573 3.736 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.367 -0.507 4.708 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.752 -1.776 3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.873 -1.517 6.193 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.327 -0.867 5.462 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.847 -3.931 4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.747 -3.116 2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.388 -3.112 4.651 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.834 -2.834 6.823 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.188 -3.154 5.109 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.711 -3.814 5.851 1.00 0.00 H new ATOM 352 N LEU A 20 -0.781 -0.132 1.518 1.00 0.00 N ATOM 353 CA LEU A 20 -0.066 -0.179 0.249 1.00 0.00 C ATOM 354 C LEU A 20 1.048 0.833 0.313 1.00 0.00 C ATOM 355 O LEU A 20 2.179 0.579 -0.092 1.00 0.00 O ATOM 356 CB LEU A 20 -0.988 0.086 -0.941 1.00 0.00 C ATOM 357 CG LEU A 20 -1.458 1.529 -1.118 1.00 0.00 C ATOM 358 CD1 LEU A 20 -1.055 2.069 -2.481 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.956 1.605 -0.934 1.00 0.00 C ATOM 0 H LEU A 20 -1.674 0.360 1.491 1.00 0.00 H new ATOM 0 HA LEU A 20 0.338 -1.180 0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.471 -0.221 -1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.867 -0.552 -0.843 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.977 2.148 -0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.401 3.098 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.030 2.041 -2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.505 1.457 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.286 2.636 -1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.446 0.973 -1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.218 1.261 0.067 1.00 0.00 H new ATOM 371 N VAL A 21 0.723 1.961 0.915 1.00 0.00 N ATOM 372 CA VAL A 21 1.662 3.009 1.145 1.00 0.00 C ATOM 373 C VAL A 21 2.788 2.475 1.992 1.00 0.00 C ATOM 374 O VAL A 21 3.964 2.567 1.652 1.00 0.00 O ATOM 375 CB VAL A 21 0.979 4.086 1.951 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.002 4.840 2.751 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.142 4.974 1.058 1.00 0.00 C ATOM 0 H VAL A 21 -0.216 2.165 1.257 1.00 0.00 H new ATOM 0 HA VAL A 21 2.032 3.391 0.194 1.00 0.00 H new ATOM 0 HB VAL A 21 0.284 3.636 2.660 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.508 5.618 3.333 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.515 4.154 3.425 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.727 5.297 2.077 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.341 5.743 1.660 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.781 5.446 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.618 4.374 0.558 1.00 0.00 H new ATOM 387 N PHE A 22 2.369 1.892 3.110 1.00 0.00 N ATOM 388 CA PHE A 22 3.254 1.300 4.074 1.00 0.00 C ATOM 389 C PHE A 22 4.195 0.341 3.358 1.00 0.00 C ATOM 390 O PHE A 22 5.343 0.158 3.746 1.00 0.00 O ATOM 391 CB PHE A 22 2.380 0.603 5.094 1.00 0.00 C ATOM 392 CG PHE A 22 2.885 -0.701 5.468 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.075 -0.814 6.118 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.168 -1.796 5.141 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.559 -2.047 6.450 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.627 -3.045 5.458 1.00 0.00 C ATOM 397 CZ PHE A 22 3.832 -3.176 6.118 1.00 0.00 C ATOM 0 H PHE A 22 1.384 1.823 3.365 1.00 0.00 H new ATOM 0 HA PHE A 22 3.878 2.036 4.581 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.301 1.226 5.985 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.373 0.496 4.690 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.637 0.072 6.372 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.225 -1.686 4.626 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.502 -2.140 6.968 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.052 -3.920 5.194 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.206 -4.156 6.374 1.00 0.00 H new ATOM 407 N LEU A 23 3.686 -0.225 2.279 1.00 0.00 N ATOM 408 CA LEU A 23 4.480 -1.148 1.435 1.00 0.00 C ATOM 409 C LEU A 23 5.394 -0.355 0.543 1.00 0.00 C ATOM 410 O LEU A 23 6.516 -0.750 0.230 1.00 0.00 O ATOM 411 CB LEU A 23 3.575 -1.998 0.534 1.00 0.00 C ATOM 412 CG LEU A 23 2.979 -3.230 1.184 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.862 -4.441 0.939 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.801 -2.979 2.657 1.00 0.00 C ATOM 0 H LEU A 23 2.731 -0.073 1.953 1.00 0.00 H new ATOM 0 HA LEU A 23 5.045 -1.799 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.761 -1.371 0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.150 -2.311 -0.338 1.00 0.00 H new ATOM 0 HG LEU A 23 2.005 -3.438 0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.418 -5.317 1.413 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.951 -4.615 -0.133 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.851 -4.262 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.372 -3.864 3.128 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.769 -2.761 3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.133 -2.130 2.803 1.00 0.00 H new ATOM 426 N LYS A 24 4.863 0.764 0.143 1.00 0.00 N ATOM 427 CA LYS A 24 5.531 1.690 -0.729 1.00 0.00 C ATOM 428 C LYS A 24 6.713 2.317 -0.031 1.00 0.00 C ATOM 429 O LYS A 24 7.805 2.410 -0.585 1.00 0.00 O ATOM 430 CB LYS A 24 4.509 2.733 -1.153 1.00 0.00 C ATOM 431 CG LYS A 24 4.168 2.653 -2.613 1.00 0.00 C ATOM 432 CD LYS A 24 2.748 2.154 -2.799 1.00 0.00 C ATOM 433 CE LYS A 24 1.783 3.296 -3.077 1.00 0.00 C ATOM 434 NZ LYS A 24 1.073 3.123 -4.375 1.00 0.00 N ATOM 0 H LYS A 24 3.929 1.067 0.421 1.00 0.00 H new ATOM 0 HA LYS A 24 5.925 1.181 -1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.600 2.605 -0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.896 3.727 -0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.278 3.635 -3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.864 1.984 -3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.717 1.442 -3.624 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.430 1.618 -1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.053 3.358 -2.270 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.330 4.239 -3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.210 3.704 -4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.695 3.422 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.818 2.123 -4.500 1.00 0.00 H new ATOM 448 N THR A 25 6.475 2.716 1.198 1.00 0.00 N ATOM 449 CA THR A 25 7.492 3.321 2.025 1.00 0.00 C ATOM 450 C THR A 25 8.552 2.295 2.372 1.00 0.00 C ATOM 451 O THR A 25 9.745 2.566 2.285 1.00 0.00 O ATOM 452 CB THR A 25 6.868 3.874 3.301 1.00 0.00 C ATOM 453 OG1 THR A 25 7.869 4.221 4.242 1.00 0.00 O ATOM 454 CG2 THR A 25 5.925 2.897 3.966 1.00 0.00 C ATOM 0 H THR A 25 5.566 2.629 1.653 1.00 0.00 H new ATOM 0 HA THR A 25 7.955 4.140 1.474 1.00 0.00 H new ATOM 0 HB THR A 25 6.302 4.753 2.994 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.447 4.575 5.053 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.512 3.347 4.869 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.114 2.650 3.281 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.468 1.989 4.229 1.00 0.00 H new ATOM 462 N ARG A 26 8.117 1.097 2.742 1.00 0.00 N ATOM 463 CA ARG A 26 9.058 0.041 3.064 1.00 0.00 C ATOM 464 C ARG A 26 9.957 -0.203 1.863 1.00 0.00 C ATOM 465 O ARG A 26 11.166 -0.366 1.986 1.00 0.00 O ATOM 466 CB ARG A 26 8.293 -1.230 3.405 1.00 0.00 C ATOM 467 CG ARG A 26 7.633 -1.205 4.776 1.00 0.00 C ATOM 468 CD ARG A 26 8.538 -0.596 5.833 1.00 0.00 C ATOM 469 NE ARG A 26 8.195 -1.051 7.178 1.00 0.00 N ATOM 470 CZ ARG A 26 8.681 -0.509 8.293 1.00 0.00 C ATOM 471 NH1 ARG A 26 9.527 0.511 8.230 1.00 0.00 N ATOM 472 NH2 ARG A 26 8.319 -0.989 9.476 1.00 0.00 N ATOM 0 H ARG A 26 7.134 0.838 2.825 1.00 0.00 H new ATOM 0 HA ARG A 26 9.666 0.332 3.920 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.527 -1.395 2.647 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.977 -2.077 3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.705 -0.635 4.721 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.367 -2.221 5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.574 -0.856 5.616 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.466 0.491 5.789 1.00 0.00 H new ATOM 0 HE ARG A 26 7.544 -1.831 7.269 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.809 0.885 7.324 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.896 0.922 9.088 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.669 -1.773 9.531 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.691 -0.574 10.330 1.00 0.00 H new ATOM 486 N VAL A 27 9.325 -0.189 0.701 1.00 0.00 N ATOM 487 CA VAL A 27 9.981 -0.378 -0.575 1.00 0.00 C ATOM 488 C VAL A 27 10.764 0.874 -0.971 1.00 0.00 C ATOM 489 O VAL A 27 11.671 0.821 -1.793 1.00 0.00 O ATOM 490 CB VAL A 27 8.900 -0.654 -1.629 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.271 -0.062 -2.970 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.624 -2.144 -1.739 1.00 0.00 C ATOM 0 H VAL A 27 8.319 -0.042 0.621 1.00 0.00 H new ATOM 0 HA VAL A 27 10.680 -1.211 -0.506 1.00 0.00 H new ATOM 0 HB VAL A 27 7.982 -0.165 -1.303 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.484 -0.276 -3.693 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.389 1.017 -2.871 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.208 -0.500 -3.314 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.855 -2.317 -2.492 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.538 -2.663 -2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.281 -2.523 -0.776 1.00 0.00 H new ATOM 502 N LEU A 28 10.379 1.991 -0.368 1.00 0.00 N ATOM 503 CA LEU A 28 10.977 3.278 -0.612 1.00 0.00 C ATOM 504 C LEU A 28 12.241 3.398 0.202 1.00 0.00 C ATOM 505 O LEU A 28 13.304 3.738 -0.307 1.00 0.00 O ATOM 506 CB LEU A 28 9.946 4.362 -0.246 1.00 0.00 C ATOM 507 CG LEU A 28 10.162 5.121 1.066 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.502 5.835 1.079 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.034 6.119 1.298 1.00 0.00 C ATOM 0 H LEU A 28 9.625 2.018 0.318 1.00 0.00 H new ATOM 0 HA LEU A 28 11.250 3.400 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.920 5.090 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.963 3.893 -0.207 1.00 0.00 H new ATOM 0 HG LEU A 28 10.161 4.390 1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.623 6.364 2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.304 5.106 0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.542 6.549 0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.204 6.649 2.235 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.006 6.834 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.083 5.588 1.349 1.00 0.00 H new ATOM 521 N LYS A 29 12.097 3.076 1.469 1.00 0.00 N ATOM 522 CA LYS A 29 13.207 3.105 2.403 1.00 0.00 C ATOM 523 C LYS A 29 14.172 1.998 2.052 1.00 0.00 C ATOM 524 O LYS A 29 15.369 2.076 2.323 1.00 0.00 O ATOM 525 CB LYS A 29 12.717 2.978 3.852 1.00 0.00 C ATOM 526 CG LYS A 29 12.215 1.591 4.227 1.00 0.00 C ATOM 527 CD LYS A 29 11.800 1.529 5.688 1.00 0.00 C ATOM 528 CE LYS A 29 12.264 0.241 6.347 1.00 0.00 C ATOM 529 NZ LYS A 29 12.715 0.465 7.748 1.00 0.00 N ATOM 0 H LYS A 29 11.210 2.787 1.882 1.00 0.00 H new ATOM 0 HA LYS A 29 13.718 4.065 2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.532 3.250 4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.915 3.698 4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.368 1.326 3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.997 0.856 4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.218 2.383 6.222 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.715 1.606 5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.450 -0.484 6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.080 -0.190 5.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.813 -0.450 8.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.633 0.954 7.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.015 1.048 8.249 1.00 0.00 H new ATOM 543 N ARG A 30 13.633 0.998 1.384 1.00 0.00 N ATOM 544 CA ARG A 30 14.397 -0.116 0.911 1.00 0.00 C ATOM 545 C ARG A 30 15.077 0.307 -0.365 1.00 0.00 C ATOM 546 O ARG A 30 16.186 -0.112 -0.671 1.00 0.00 O ATOM 547 CB ARG A 30 13.460 -1.279 0.669 1.00 0.00 C ATOM 548 CG ARG A 30 13.214 -2.095 1.911 1.00 0.00 C ATOM 549 CD ARG A 30 13.803 -3.493 1.803 1.00 0.00 C ATOM 550 NE ARG A 30 12.826 -4.463 1.312 1.00 0.00 N ATOM 551 CZ ARG A 30 13.139 -5.695 0.918 1.00 0.00 C ATOM 552 NH1 ARG A 30 14.398 -6.112 0.956 1.00 0.00 N ATOM 553 NH2 ARG A 30 12.190 -6.513 0.484 1.00 0.00 N ATOM 0 H ARG A 30 12.640 0.945 1.157 1.00 0.00 H new ATOM 0 HA ARG A 30 15.149 -0.427 1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.509 -0.902 0.293 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.877 -1.922 -0.106 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.648 -1.585 2.771 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.141 -2.167 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.662 -3.473 1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.168 -3.809 2.780 1.00 0.00 H new ATOM 0 HE ARG A 30 11.847 -4.179 1.269 1.00 0.00 H new ATOM 0 HH11 ARG A 30 15.132 -5.487 1.289 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.631 -7.057 0.653 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.220 -6.198 0.452 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.430 -7.457 0.182 1.00 0.00 H new ATOM 567 N TRP A 31 14.395 1.202 -1.068 1.00 0.00 N ATOM 568 CA TRP A 31 14.861 1.787 -2.264 1.00 0.00 C ATOM 569 C TRP A 31 15.995 2.712 -1.905 1.00 0.00 C ATOM 570 O TRP A 31 17.037 2.713 -2.551 1.00 0.00 O ATOM 571 CB TRP A 31 13.714 2.532 -2.877 1.00 0.00 C ATOM 572 CG TRP A 31 13.444 2.047 -4.207 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.568 1.127 -4.553 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.118 2.434 -5.343 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.621 0.915 -5.899 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.590 1.730 -6.412 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.113 3.329 -5.519 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.046 1.904 -7.698 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.602 3.532 -6.797 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.061 2.816 -7.885 1.00 0.00 C ATOM 0 H TRP A 31 13.472 1.535 -0.789 1.00 0.00 H new ATOM 0 HA TRP A 31 15.224 1.050 -2.981 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.826 2.417 -2.256 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.943 3.597 -2.912 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.905 0.615 -3.871 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.041 0.264 -6.428 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.519 3.875 -4.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.627 1.350 -8.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.400 4.241 -6.962 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.448 2.985 -8.879 1.00 0.00 H new ATOM 591 N ARG A 32 15.807 3.455 -0.807 1.00 0.00 N ATOM 592 CA ARG A 32 16.837 4.335 -0.309 1.00 0.00 C ATOM 593 C ARG A 32 18.064 3.511 0.011 1.00 0.00 C ATOM 594 O ARG A 32 19.192 3.835 -0.346 1.00 0.00 O ATOM 595 CB ARG A 32 16.324 4.935 0.960 1.00 0.00 C ATOM 596 CG ARG A 32 15.143 5.850 0.747 1.00 0.00 C ATOM 597 CD ARG A 32 14.612 6.360 2.064 1.00 0.00 C ATOM 598 NE ARG A 32 15.292 7.576 2.505 1.00 0.00 N ATOM 599 CZ ARG A 32 14.770 8.444 3.369 1.00 0.00 C ATOM 600 NH1 ARG A 32 13.574 8.224 3.903 1.00 0.00 N ATOM 601 NH2 ARG A 32 15.447 9.534 3.706 1.00 0.00 N ATOM 0 H ARG A 32 14.948 3.455 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 32 17.088 5.104 -1.040 1.00 0.00 H new ATOM 0 HB2 ARG A 32 16.038 4.135 1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.127 5.494 1.441 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.438 6.691 0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.356 5.316 0.215 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.544 6.558 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.727 5.587 2.823 1.00 0.00 H new ATOM 0 HE ARG A 32 16.220 7.771 2.129 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.050 7.386 3.652 1.00 0.00 H new ATOM 0 HH12 ARG A 32 13.180 8.893 4.564 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.368 9.707 3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 32 15.047 10.199 4.368 1.00 0.00 H new ATOM 615 N LEU A 33 17.770 2.427 0.698 1.00 0.00 N ATOM 616 CA LEU A 33 18.711 1.443 1.141 1.00 0.00 C ATOM 617 C LEU A 33 19.335 0.741 -0.025 1.00 0.00 C ATOM 618 O LEU A 33 20.529 0.446 -0.058 1.00 0.00 O ATOM 619 CB LEU A 33 17.880 0.468 1.938 1.00 0.00 C ATOM 620 CG LEU A 33 17.608 0.870 3.373 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.326 -0.044 4.353 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.993 2.323 3.595 1.00 0.00 C ATOM 0 H LEU A 33 16.813 2.205 0.973 1.00 0.00 H new ATOM 0 HA LEU A 33 19.525 1.883 1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.926 0.329 1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.384 -0.498 1.938 1.00 0.00 H new ATOM 0 HG LEU A 33 16.539 0.764 3.558 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.109 0.273 5.373 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.984 -1.069 4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.401 0.008 4.178 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.792 2.598 4.630 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.054 2.455 3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.409 2.960 2.930 1.00 0.00 H new ATOM 634 N PHE A 34 18.491 0.499 -0.985 1.00 0.00 N ATOM 635 CA PHE A 34 18.885 -0.162 -2.208 1.00 0.00 C ATOM 636 C PHE A 34 19.625 0.808 -3.078 1.00 0.00 C ATOM 637 O PHE A 34 20.381 0.439 -3.976 1.00 0.00 O ATOM 638 CB PHE A 34 17.665 -0.695 -2.905 1.00 0.00 C ATOM 639 CG PHE A 34 17.507 -2.132 -2.664 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.822 -2.623 -1.428 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.082 -2.982 -3.651 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.716 -3.958 -1.160 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.970 -4.326 -3.403 1.00 0.00 C ATOM 644 CZ PHE A 34 17.288 -4.825 -2.150 1.00 0.00 C ATOM 0 H PHE A 34 17.504 0.753 -0.947 1.00 0.00 H new ATOM 0 HA PHE A 34 19.545 -1.001 -1.987 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.780 -0.164 -2.553 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.744 -0.509 -3.976 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.158 -1.948 -0.655 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.834 -2.592 -4.627 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.965 -4.336 -0.179 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.635 -4.994 -4.183 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.202 -5.882 -1.948 1.00 0.00 H new ATOM 654 N SER A 35 19.403 2.060 -2.764 1.00 0.00 N ATOM 655 CA SER A 35 20.060 3.151 -3.494 1.00 0.00 C ATOM 656 C SER A 35 21.326 3.601 -2.775 1.00 0.00 C ATOM 657 O SER A 35 22.298 4.008 -3.411 1.00 0.00 O ATOM 658 CB SER A 35 19.134 4.354 -3.709 1.00 0.00 C ATOM 659 OG SER A 35 19.105 4.731 -5.075 1.00 0.00 O ATOM 0 H SER A 35 18.779 2.363 -2.016 1.00 0.00 H new ATOM 0 HA SER A 35 20.321 2.753 -4.474 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.127 4.107 -3.374 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.475 5.193 -3.103 1.00 0.00 H new ATOM 0 HG SER A 35 18.507 5.499 -5.190 1.00 0.00 H new ATOM 665 N LYS A 36 21.314 3.527 -1.448 1.00 0.00 N ATOM 666 CA LYS A 36 22.474 3.932 -0.662 1.00 0.00 C ATOM 667 C LYS A 36 23.594 2.909 -0.774 1.00 0.00 C ATOM 668 O LYS A 36 24.762 3.209 -0.530 1.00 0.00 O ATOM 669 CB LYS A 36 22.085 4.156 0.802 1.00 0.00 C ATOM 670 CG LYS A 36 21.835 2.890 1.614 1.00 0.00 C ATOM 671 CD LYS A 36 23.134 2.245 2.076 1.00 0.00 C ATOM 672 CE LYS A 36 23.209 0.782 1.667 1.00 0.00 C ATOM 673 NZ LYS A 36 22.771 -0.125 2.763 1.00 0.00 N ATOM 0 H LYS A 36 20.522 3.194 -0.898 1.00 0.00 H new ATOM 0 HA LYS A 36 22.841 4.876 -1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.876 4.728 1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 36 21.185 4.770 0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.221 3.131 2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 36 21.271 2.178 1.012 1.00 0.00 H new ATOM 0 HD2 LYS A 36 23.980 2.786 1.652 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.215 2.325 3.160 1.00 0.00 H new ATOM 0 HE2 LYS A 36 22.584 0.618 0.789 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.232 0.537 1.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 22.837 -1.113 2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 23.383 0.012 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 21.786 0.091 3.019 1.00 0.00 H new ATOM 687 N HIS A 37 23.217 1.704 -1.155 1.00 0.00 N ATOM 688 CA HIS A 37 24.151 0.611 -1.320 1.00 0.00 C ATOM 689 C HIS A 37 24.849 0.708 -2.671 1.00 0.00 C ATOM 690 O HIS A 37 26.072 0.836 -2.749 1.00 0.00 O ATOM 691 CB HIS A 37 23.384 -0.710 -1.170 1.00 0.00 C ATOM 692 CG HIS A 37 23.609 -1.713 -2.257 1.00 0.00 C ATOM 693 ND1 HIS A 37 24.534 -2.731 -2.179 1.00 0.00 N ATOM 694 CD2 HIS A 37 22.996 -1.850 -3.449 1.00 0.00 C ATOM 695 CE1 HIS A 37 24.479 -3.456 -3.284 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.552 -2.941 -4.072 1.00 0.00 N ATOM 0 H HIS A 37 22.249 1.456 -1.359 1.00 0.00 H new ATOM 0 HA HIS A 37 24.928 0.658 -0.557 1.00 0.00 H new ATOM 0 HB2 HIS A 37 23.660 -1.164 -0.218 1.00 0.00 H new ATOM 0 HB3 HIS A 37 22.318 -0.487 -1.120 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.213 -1.219 -3.842 1.00 0.00 H new ATOM 0 HE1 HIS A 37 25.088 -4.321 -3.504 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.292 -3.295 -4.992 1.00 0.00 H new ATOM 705 N GLU A 38 24.051 0.646 -3.724 1.00 0.00 N ATOM 706 CA GLU A 38 24.548 0.725 -5.098 1.00 0.00 C ATOM 707 C GLU A 38 25.824 -0.094 -5.280 1.00 0.00 C ATOM 708 O GLU A 38 25.713 -1.291 -5.621 1.00 0.00 O ATOM 709 CB GLU A 38 24.802 2.183 -5.496 1.00 0.00 C ATOM 710 CG GLU A 38 25.490 3.004 -4.419 1.00 0.00 C ATOM 711 CD GLU A 38 25.774 4.426 -4.863 1.00 0.00 C ATOM 712 OE1 GLU A 38 25.755 4.681 -6.086 1.00 0.00 O ATOM 713 OE2 GLU A 38 26.014 5.284 -3.989 1.00 0.00 O ATOM 714 OXT GLU A 38 26.921 0.467 -5.080 1.00 0.00 O ATOM 0 H GLU A 38 23.039 0.539 -3.656 1.00 0.00 H new ATOM 0 HA GLU A 38 23.780 0.306 -5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 38 25.412 2.202 -6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.850 2.653 -5.745 1.00 0.00 H new ATOM 0 HG2 GLU A 38 24.864 3.024 -3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 38 26.426 2.520 -4.141 1.00 0.00 H new