USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=4 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= 0.322 X(o=0.32,f=-0.0056) 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= -1.29 K(o=-1.3,f=0.8) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.61! C(o=-3.6!,f=-5.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0291 X(o=-0.029,f=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.167 -3.442 5.714 1.00 0.00 N ATOM 51 CA LYS A 4 -21.369 -4.645 5.480 1.00 0.00 C ATOM 52 C LYS A 4 -20.719 -4.638 4.100 1.00 0.00 C ATOM 53 O LYS A 4 -19.656 -5.225 3.918 1.00 0.00 O ATOM 54 CB LYS A 4 -22.229 -5.895 5.657 1.00 0.00 C ATOM 55 CG LYS A 4 -21.424 -7.176 5.802 1.00 0.00 C ATOM 56 CD LYS A 4 -22.177 -8.222 6.608 1.00 0.00 C ATOM 57 CE LYS A 4 -21.438 -9.550 6.628 1.00 0.00 C ATOM 58 NZ LYS A 4 -20.633 -9.720 7.869 1.00 0.00 N ATOM 0 HA LYS A 4 -20.567 -4.655 6.218 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.858 -5.770 6.538 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -22.896 -5.991 4.800 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -21.192 -7.574 4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -20.474 -6.956 6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -22.315 -7.866 7.629 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -23.171 -8.364 6.183 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -22.156 -10.366 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -20.783 -9.614 5.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.145 -10.638 7.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -19.930 -8.956 7.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -21.261 -9.685 8.697 1.00 0.00 H new ATOM 72 N GLN A 5 -21.342 -3.969 3.136 1.00 0.00 N ATOM 73 CA GLN A 5 -20.796 -3.891 1.796 1.00 0.00 C ATOM 74 C GLN A 5 -19.976 -2.617 1.659 1.00 0.00 C ATOM 75 O GLN A 5 -19.012 -2.554 0.898 1.00 0.00 O ATOM 76 CB GLN A 5 -21.948 -3.971 0.781 1.00 0.00 C ATOM 77 CG GLN A 5 -22.130 -2.750 -0.106 1.00 0.00 C ATOM 78 CD GLN A 5 -21.588 -2.938 -1.484 1.00 0.00 C ATOM 79 OE1 GLN A 5 -22.337 -3.128 -2.442 1.00 0.00 O ATOM 80 NE2 GLN A 5 -20.293 -2.889 -1.597 1.00 0.00 N ATOM 0 H GLN A 5 -22.225 -3.475 3.263 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.125 -4.727 1.597 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.786 -4.840 0.143 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.876 -4.144 1.325 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.191 -2.510 -0.170 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.637 -1.895 0.358 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.715 -2.729 -0.772 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.856 -3.011 -2.510 1.00 0.00 H new ATOM 89 N ILE A 6 -20.350 -1.625 2.451 1.00 0.00 N ATOM 90 CA ILE A 6 -19.659 -0.364 2.488 1.00 0.00 C ATOM 91 C ILE A 6 -18.554 -0.432 3.533 1.00 0.00 C ATOM 92 O ILE A 6 -17.540 0.257 3.437 1.00 0.00 O ATOM 93 CB ILE A 6 -20.596 0.812 2.805 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.692 0.450 3.820 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.208 1.312 1.519 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.160 -0.067 5.139 1.00 0.00 C ATOM 0 H ILE A 6 -21.146 -1.681 3.086 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.242 -0.186 1.497 1.00 0.00 H new ATOM 0 HB ILE A 6 -20.000 1.596 3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.305 1.331 4.007 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.344 -0.305 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.875 2.147 1.734 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.418 1.643 0.845 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.774 0.508 1.048 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.994 -0.300 5.801 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.571 -0.968 4.966 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.532 0.694 5.601 1.00 0.00 H new ATOM 108 N VAL A 7 -18.753 -1.318 4.513 1.00 0.00 N ATOM 109 CA VAL A 7 -17.794 -1.549 5.562 1.00 0.00 C ATOM 110 C VAL A 7 -16.671 -2.368 4.974 1.00 0.00 C ATOM 111 O VAL A 7 -15.500 -2.117 5.209 1.00 0.00 O ATOM 112 CB VAL A 7 -18.447 -2.291 6.744 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.366 -3.801 6.578 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.804 -1.855 8.032 1.00 0.00 C ATOM 0 H VAL A 7 -19.593 -1.891 4.589 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.415 -0.602 5.947 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.506 -2.032 6.767 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.838 -4.287 7.432 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.881 -4.095 5.664 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.321 -4.105 6.519 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.268 -2.381 8.866 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.739 -2.086 8.004 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.939 -0.781 8.161 1.00 0.00 H new ATOM 124 N TYR A 8 -17.078 -3.312 4.134 1.00 0.00 N ATOM 125 CA TYR A 8 -16.163 -4.161 3.400 1.00 0.00 C ATOM 126 C TYR A 8 -15.292 -3.265 2.562 1.00 0.00 C ATOM 127 O TYR A 8 -14.069 -3.358 2.571 1.00 0.00 O ATOM 128 CB TYR A 8 -16.932 -5.083 2.474 1.00 0.00 C ATOM 129 CG TYR A 8 -16.410 -6.472 2.540 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.176 -7.055 3.764 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.107 -7.187 1.400 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.667 -8.295 3.863 1.00 0.00 C ATOM 133 CE2 TYR A 8 -15.588 -8.444 1.483 1.00 0.00 C ATOM 134 CZ TYR A 8 -15.362 -9.009 2.722 1.00 0.00 C ATOM 135 OH TYR A 8 -14.837 -10.278 2.818 1.00 0.00 O ATOM 0 H TYR A 8 -18.061 -3.507 3.945 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.575 -4.763 4.093 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -17.988 -5.076 2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.863 -4.714 1.451 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.406 -6.505 4.664 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.283 -6.745 0.430 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -15.497 -8.733 4.836 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -15.355 -8.995 0.584 1.00 0.00 H new ATOM 0 HH TYR A 8 -14.682 -10.637 1.919 1.00 0.00 H new ATOM 145 N TRP A 9 -15.968 -2.351 1.874 1.00 0.00 N ATOM 146 CA TRP A 9 -15.302 -1.367 1.049 1.00 0.00 C ATOM 147 C TRP A 9 -14.388 -0.575 1.931 1.00 0.00 C ATOM 148 O TRP A 9 -13.164 -0.584 1.810 1.00 0.00 O ATOM 149 CB TRP A 9 -16.332 -0.404 0.476 1.00 0.00 C ATOM 150 CG TRP A 9 -16.588 -0.615 -0.938 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.717 -1.047 -1.508 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.670 -0.382 -1.957 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.539 -1.102 -2.873 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.282 -0.694 -3.162 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.383 0.064 -1.939 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.636 -0.573 -4.371 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.722 0.194 -3.133 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.359 -0.126 -4.344 1.00 0.00 C ATOM 0 H TRP A 9 -16.985 -2.277 1.876 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.760 -1.862 0.243 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.266 -0.511 1.028 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.987 0.619 0.628 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.623 -1.311 -0.983 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.239 -1.401 -3.553 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.895 0.309 -1.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.126 -0.824 -5.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.701 0.546 -3.143 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.818 -0.013 -5.272 1.00 0.00 H new ATOM 169 N LYS A 10 -15.055 0.096 2.834 1.00 0.00 N ATOM 170 CA LYS A 10 -14.424 0.935 3.824 1.00 0.00 C ATOM 171 C LYS A 10 -13.265 0.215 4.493 1.00 0.00 C ATOM 172 O LYS A 10 -12.165 0.746 4.580 1.00 0.00 O ATOM 173 CB LYS A 10 -15.468 1.351 4.858 1.00 0.00 C ATOM 174 CG LYS A 10 -14.880 1.980 6.102 1.00 0.00 C ATOM 175 CD LYS A 10 -15.428 1.337 7.364 1.00 0.00 C ATOM 176 CE LYS A 10 -15.690 2.370 8.448 1.00 0.00 C ATOM 177 NZ LYS A 10 -15.235 1.899 9.784 1.00 0.00 N ATOM 0 H LYS A 10 -16.072 0.075 2.905 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.018 1.821 3.336 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.160 2.056 4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.050 0.475 5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.795 1.880 6.083 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.101 3.047 6.111 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.353 0.809 7.132 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.720 0.594 7.732 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.177 3.298 8.196 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.756 2.594 8.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.431 2.632 10.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.742 1.027 10.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.213 1.709 9.756 1.00 0.00 H new ATOM 191 N GLN A 11 -13.508 -0.998 4.957 1.00 0.00 N ATOM 192 CA GLN A 11 -12.466 -1.767 5.618 1.00 0.00 C ATOM 193 C GLN A 11 -11.508 -2.378 4.606 1.00 0.00 C ATOM 194 O GLN A 11 -10.627 -3.163 4.953 1.00 0.00 O ATOM 195 CB GLN A 11 -13.075 -2.847 6.515 1.00 0.00 C ATOM 196 CG GLN A 11 -13.533 -4.090 5.765 1.00 0.00 C ATOM 197 CD GLN A 11 -13.845 -5.280 6.675 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.341 -6.302 6.203 1.00 0.00 O ATOM 199 NE2 GLN A 11 -13.554 -5.174 7.980 1.00 0.00 N ATOM 0 H GLN A 11 -14.410 -1.470 4.890 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.894 -1.085 6.247 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.340 -3.138 7.265 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.926 -2.424 7.049 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.422 -3.846 5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.759 -4.381 5.055 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.143 -4.314 8.343 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -13.744 -5.954 8.610 1.00 0.00 H new ATOM 208 N TRP A 12 -11.681 -2.002 3.360 1.00 0.00 N ATOM 209 CA TRP A 12 -10.831 -2.471 2.288 1.00 0.00 C ATOM 210 C TRP A 12 -10.010 -1.327 1.720 1.00 0.00 C ATOM 211 O TRP A 12 -8.847 -1.511 1.406 1.00 0.00 O ATOM 212 CB TRP A 12 -11.670 -3.114 1.198 1.00 0.00 C ATOM 213 CG TRP A 12 -10.864 -3.920 0.293 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.766 -5.252 0.259 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.019 -3.417 -0.691 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.869 -5.625 -0.698 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.400 -4.499 -1.310 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.742 -2.141 -1.088 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.492 -4.339 -2.337 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.838 -1.947 -2.115 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.215 -3.057 -2.737 1.00 0.00 C ATOM 0 H TRP A 12 -12.416 -1.361 3.060 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.146 -3.218 2.689 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.438 -3.739 1.653 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.185 -2.338 0.631 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.315 -5.931 0.894 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.595 -6.582 -0.919 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.220 -1.299 -0.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.019 -5.189 -2.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.605 -0.945 -2.445 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.511 -2.891 -3.539 1.00 0.00 H new ATOM 232 N LEU A 13 -10.597 -0.138 1.602 1.00 0.00 N ATOM 233 CA LEU A 13 -9.863 1.003 1.077 1.00 0.00 C ATOM 234 C LEU A 13 -9.320 1.854 2.212 1.00 0.00 C ATOM 235 O LEU A 13 -8.495 2.728 1.993 1.00 0.00 O ATOM 236 CB LEU A 13 -10.739 1.821 0.116 1.00 0.00 C ATOM 237 CG LEU A 13 -11.577 2.948 0.733 1.00 0.00 C ATOM 238 CD1 LEU A 13 -12.346 2.458 1.944 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.704 4.145 1.088 1.00 0.00 C ATOM 0 H LEU A 13 -11.565 0.056 1.860 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.011 0.637 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.092 2.257 -0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.415 1.135 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 13 -12.303 3.271 -0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.931 3.278 2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.015 1.650 1.648 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.646 2.093 2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.322 4.930 1.524 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.944 3.840 1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.220 4.522 0.187 1.00 0.00 H new ATOM 251 N SER A 14 -9.765 1.577 3.432 1.00 0.00 N ATOM 252 CA SER A 14 -9.278 2.314 4.583 1.00 0.00 C ATOM 253 C SER A 14 -7.971 1.713 5.051 1.00 0.00 C ATOM 254 O SER A 14 -7.009 2.426 5.321 1.00 0.00 O ATOM 255 CB SER A 14 -10.294 2.307 5.726 1.00 0.00 C ATOM 256 OG SER A 14 -10.403 3.589 6.322 1.00 0.00 O ATOM 0 H SER A 14 -10.454 0.856 3.645 1.00 0.00 H new ATOM 0 HA SER A 14 -9.123 3.350 4.283 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.268 1.994 5.349 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.994 1.577 6.478 1.00 0.00 H new ATOM 0 HG SER A 14 -11.060 3.557 7.048 1.00 0.00 H new ATOM 262 N LEU A 15 -7.950 0.395 5.143 1.00 0.00 N ATOM 263 CA LEU A 15 -6.771 -0.320 5.564 1.00 0.00 C ATOM 264 C LEU A 15 -5.821 -0.536 4.405 1.00 0.00 C ATOM 265 O LEU A 15 -4.684 -0.073 4.428 1.00 0.00 O ATOM 266 CB LEU A 15 -7.177 -1.654 6.172 1.00 0.00 C ATOM 267 CG LEU A 15 -8.223 -1.555 7.273 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.012 -0.304 8.112 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.593 -1.547 6.644 1.00 0.00 C ATOM 0 H LEU A 15 -8.749 -0.202 4.928 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.250 0.276 6.313 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.561 -2.297 5.380 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.289 -2.140 6.575 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.130 -2.415 7.937 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.772 -0.256 8.892 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.024 -0.336 8.570 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.089 0.578 7.476 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.351 -1.476 7.424 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.681 -0.692 5.974 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.739 -2.467 6.078 1.00 0.00 H new ATOM 281 N ARG A 16 -6.295 -1.231 3.388 1.00 0.00 N ATOM 282 CA ARG A 16 -5.473 -1.503 2.210 1.00 0.00 C ATOM 283 C ARG A 16 -4.749 -0.252 1.741 1.00 0.00 C ATOM 284 O ARG A 16 -3.679 -0.325 1.142 1.00 0.00 O ATOM 285 CB ARG A 16 -6.317 -2.063 1.073 1.00 0.00 C ATOM 286 CG ARG A 16 -6.581 -3.554 1.183 1.00 0.00 C ATOM 287 CD ARG A 16 -5.292 -4.338 1.371 1.00 0.00 C ATOM 288 NE ARG A 16 -5.479 -5.771 1.148 1.00 0.00 N ATOM 289 CZ ARG A 16 -5.668 -6.661 2.122 1.00 0.00 C ATOM 290 NH1 ARG A 16 -5.714 -6.276 3.392 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.816 -7.946 1.825 1.00 0.00 N ATOM 0 H ARG A 16 -7.238 -1.618 3.348 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.731 -2.247 2.499 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.271 -1.536 1.047 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.815 -1.861 0.127 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.249 -3.745 2.023 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.091 -3.901 0.284 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.536 -3.961 0.683 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.914 -4.175 2.380 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.464 -6.111 0.186 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.604 -5.290 3.630 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.859 -6.966 4.129 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.785 -8.251 0.852 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.961 -8.628 2.569 1.00 0.00 H new ATOM 305 N ASN A 17 -5.361 0.885 2.020 1.00 0.00 N ATOM 306 CA ASN A 17 -4.825 2.177 1.649 1.00 0.00 C ATOM 307 C ASN A 17 -3.472 2.437 2.321 1.00 0.00 C ATOM 308 O ASN A 17 -2.426 2.229 1.708 1.00 0.00 O ATOM 309 CB ASN A 17 -5.841 3.245 2.019 1.00 0.00 C ATOM 310 CG ASN A 17 -6.522 3.849 0.816 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.311 3.420 -0.318 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.349 4.850 1.064 1.00 0.00 N ATOM 0 H ASN A 17 -6.252 0.935 2.515 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.646 2.200 0.574 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.594 2.811 2.677 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.343 4.034 2.582 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.846 5.303 0.297 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.490 5.169 2.022 1.00 0.00 H new ATOM 319 N PRO A 18 -3.447 2.892 3.590 1.00 0.00 N ATOM 320 CA PRO A 18 -2.209 3.159 4.286 1.00 0.00 C ATOM 321 C PRO A 18 -1.284 1.965 4.281 1.00 0.00 C ATOM 322 O PRO A 18 -0.084 2.082 4.525 1.00 0.00 O ATOM 323 CB PRO A 18 -2.630 3.483 5.719 1.00 0.00 C ATOM 324 CG PRO A 18 -4.014 2.984 5.808 1.00 0.00 C ATOM 325 CD PRO A 18 -4.579 3.193 4.444 1.00 0.00 C ATOM 0 HA PRO A 18 -1.658 3.968 3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.982 2.993 6.445 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.579 4.554 5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.038 1.931 6.090 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.584 3.529 6.561 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.423 2.532 4.248 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.934 4.214 4.303 1.00 0.00 H new ATOM 333 N ILE A 19 -1.863 0.810 4.019 1.00 0.00 N ATOM 334 CA ILE A 19 -1.098 -0.425 4.002 1.00 0.00 C ATOM 335 C ILE A 19 -0.255 -0.543 2.748 1.00 0.00 C ATOM 336 O ILE A 19 0.876 -1.000 2.808 1.00 0.00 O ATOM 337 CB ILE A 19 -2.018 -1.655 4.154 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.699 -1.616 5.526 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.239 -2.957 3.973 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.386 -2.909 5.914 1.00 0.00 C ATOM 0 H ILE A 19 -2.856 0.699 3.816 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.423 -0.396 4.857 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.778 -1.621 3.374 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.953 -1.372 6.283 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.434 -0.811 5.532 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.915 -3.804 4.086 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.793 -2.979 2.979 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.452 -3.018 4.725 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.842 -2.798 6.898 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.157 -3.146 5.181 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.653 -3.716 5.943 1.00 0.00 H new ATOM 352 N LEU A 20 -0.783 -0.078 1.634 1.00 0.00 N ATOM 353 CA LEU A 20 -0.046 -0.107 0.376 1.00 0.00 C ATOM 354 C LEU A 20 1.072 0.883 0.487 1.00 0.00 C ATOM 355 O LEU A 20 2.209 0.628 0.094 1.00 0.00 O ATOM 356 CB LEU A 20 -0.943 0.212 -0.820 1.00 0.00 C ATOM 357 CG LEU A 20 -1.395 1.666 -0.948 1.00 0.00 C ATOM 358 CD1 LEU A 20 -0.931 2.267 -2.266 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.898 1.743 -0.823 1.00 0.00 C ATOM 0 H LEU A 20 -1.718 0.325 1.569 1.00 0.00 H new ATOM 0 HA LEU A 20 0.344 -1.110 0.202 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.412 -0.065 -1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.829 -0.420 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.942 2.246 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.266 3.302 -2.332 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.157 2.234 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.351 1.696 -3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.218 2.781 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.360 1.150 -1.612 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.203 1.354 0.148 1.00 0.00 H new ATOM 371 N VAL A 21 0.740 1.990 1.119 1.00 0.00 N ATOM 372 CA VAL A 21 1.675 3.016 1.399 1.00 0.00 C ATOM 373 C VAL A 21 2.815 2.419 2.183 1.00 0.00 C ATOM 374 O VAL A 21 3.985 2.537 1.831 1.00 0.00 O ATOM 375 CB VAL A 21 1.008 4.027 2.296 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.048 4.706 3.141 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.169 4.991 1.488 1.00 0.00 C ATOM 0 H VAL A 21 -0.204 2.188 1.450 1.00 0.00 H new ATOM 0 HA VAL A 21 2.025 3.470 0.472 1.00 0.00 H new ATOM 0 HB VAL A 21 0.315 3.527 2.973 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.568 5.438 3.791 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.564 3.963 3.750 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.768 5.210 2.496 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.303 5.711 2.156 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.804 5.518 0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.600 4.439 0.948 1.00 0.00 H new ATOM 387 N PHE A 22 2.411 1.751 3.260 1.00 0.00 N ATOM 388 CA PHE A 22 3.312 1.092 4.158 1.00 0.00 C ATOM 389 C PHE A 22 4.221 0.179 3.370 1.00 0.00 C ATOM 390 O PHE A 22 5.371 -0.039 3.731 1.00 0.00 O ATOM 391 CB PHE A 22 2.475 0.322 5.150 1.00 0.00 C ATOM 392 CG PHE A 22 2.986 -1.020 5.373 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.190 -1.193 5.982 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.273 -2.087 4.935 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.694 -2.449 6.168 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.754 -3.357 5.102 1.00 0.00 C ATOM 397 CZ PHE A 22 3.973 -3.545 5.725 1.00 0.00 C ATOM 0 H PHE A 22 1.430 1.660 3.524 1.00 0.00 H new ATOM 0 HA PHE A 22 3.943 1.803 4.691 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.449 0.861 6.097 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.448 0.263 4.788 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.750 -0.334 6.320 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.320 -1.933 4.451 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.647 -2.586 6.657 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.186 -4.205 4.750 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.362 -4.543 5.866 1.00 0.00 H new ATOM 407 N LEU A 23 3.703 -0.318 2.265 1.00 0.00 N ATOM 408 CA LEU A 23 4.522 -1.188 1.398 1.00 0.00 C ATOM 409 C LEU A 23 5.353 -0.341 0.467 1.00 0.00 C ATOM 410 O LEU A 23 6.466 -0.696 0.083 1.00 0.00 O ATOM 411 CB LEU A 23 3.678 -2.123 0.545 1.00 0.00 C ATOM 412 CG LEU A 23 2.996 -3.256 1.292 1.00 0.00 C ATOM 413 CD1 LEU A 23 1.554 -2.885 1.504 1.00 0.00 C ATOM 414 CD2 LEU A 23 3.117 -4.563 0.522 1.00 0.00 C ATOM 0 H LEU A 23 2.751 -0.151 1.940 1.00 0.00 H new ATOM 0 HA LEU A 23 5.147 -1.788 2.059 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.914 -1.533 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.314 -2.553 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 23 3.480 -3.407 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.047 -3.687 2.040 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.497 -1.966 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.072 -2.732 0.538 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.621 -5.359 1.077 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.647 -4.454 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.170 -4.813 0.392 1.00 0.00 H new ATOM 426 N LYS A 24 4.775 0.779 0.111 1.00 0.00 N ATOM 427 CA LYS A 24 5.385 1.728 -0.780 1.00 0.00 C ATOM 428 C LYS A 24 6.601 2.350 -0.137 1.00 0.00 C ATOM 429 O LYS A 24 7.643 2.522 -0.764 1.00 0.00 O ATOM 430 CB LYS A 24 4.338 2.777 -1.116 1.00 0.00 C ATOM 431 CG LYS A 24 3.908 2.736 -2.555 1.00 0.00 C ATOM 432 CD LYS A 24 2.490 2.208 -2.673 1.00 0.00 C ATOM 433 CE LYS A 24 2.278 1.445 -3.972 1.00 0.00 C ATOM 434 NZ LYS A 24 2.204 -0.027 -3.752 1.00 0.00 N ATOM 0 H LYS A 24 3.851 1.060 0.439 1.00 0.00 H new ATOM 0 HA LYS A 24 5.726 1.239 -1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.467 2.630 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.736 3.766 -0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.967 3.735 -2.987 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.587 2.102 -3.125 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.274 1.554 -1.828 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.787 3.039 -2.621 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.358 1.787 -4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.094 1.668 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.059 -0.507 -4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.091 -0.359 -3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.410 -0.244 -3.116 1.00 0.00 H new ATOM 448 N THR A 25 6.442 2.663 1.129 1.00 0.00 N ATOM 449 CA THR A 25 7.486 3.256 1.929 1.00 0.00 C ATOM 450 C THR A 25 8.553 2.227 2.254 1.00 0.00 C ATOM 451 O THR A 25 9.744 2.500 2.151 1.00 0.00 O ATOM 452 CB THR A 25 6.894 3.810 3.220 1.00 0.00 C ATOM 453 OG1 THR A 25 7.917 4.154 4.137 1.00 0.00 O ATOM 454 CG2 THR A 25 5.962 2.831 3.908 1.00 0.00 C ATOM 0 H THR A 25 5.571 2.510 1.638 1.00 0.00 H new ATOM 0 HA THR A 25 7.943 4.067 1.363 1.00 0.00 H new ATOM 0 HB THR A 25 6.323 4.691 2.927 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.515 4.509 4.957 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.571 3.281 4.821 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.135 2.586 3.241 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.509 1.922 4.157 1.00 0.00 H new ATOM 462 N ARG A 26 8.126 1.030 2.629 1.00 0.00 N ATOM 463 CA ARG A 26 9.072 -0.028 2.939 1.00 0.00 C ATOM 464 C ARG A 26 9.968 -0.267 1.736 1.00 0.00 C ATOM 465 O ARG A 26 11.177 -0.440 1.856 1.00 0.00 O ATOM 466 CB ARG A 26 8.315 -1.301 3.280 1.00 0.00 C ATOM 467 CG ARG A 26 7.650 -1.288 4.651 1.00 0.00 C ATOM 468 CD ARG A 26 8.544 -0.691 5.724 1.00 0.00 C ATOM 469 NE ARG A 26 9.710 -1.528 6.000 1.00 0.00 N ATOM 470 CZ ARG A 26 9.697 -2.565 6.835 1.00 0.00 C ATOM 471 NH1 ARG A 26 8.579 -2.909 7.464 1.00 0.00 N ATOM 472 NH2 ARG A 26 10.804 -3.265 7.039 1.00 0.00 N ATOM 0 H ARG A 26 7.144 0.771 2.725 1.00 0.00 H new ATOM 0 HA ARG A 26 9.684 0.264 3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.552 -1.470 2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.005 -2.144 3.232 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.723 -0.718 4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.382 -2.307 4.931 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.876 0.298 5.409 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.969 -0.558 6.641 1.00 0.00 H new ATOM 0 HE ARG A 26 10.585 -1.305 5.525 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.722 -2.378 7.309 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.577 -3.705 8.102 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.665 -3.009 6.556 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.794 -4.059 7.679 1.00 0.00 H new ATOM 486 N VAL A 27 9.338 -0.238 0.574 1.00 0.00 N ATOM 487 CA VAL A 27 9.989 -0.423 -0.703 1.00 0.00 C ATOM 488 C VAL A 27 10.779 0.826 -1.085 1.00 0.00 C ATOM 489 O VAL A 27 11.686 0.777 -1.908 1.00 0.00 O ATOM 490 CB VAL A 27 8.906 -0.682 -1.760 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.278 -0.077 -3.094 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.623 -2.169 -1.885 1.00 0.00 C ATOM 0 H VAL A 27 8.333 -0.081 0.495 1.00 0.00 H new ATOM 0 HA VAL A 27 10.680 -1.264 -0.643 1.00 0.00 H new ATOM 0 HB VAL A 27 7.991 -0.191 -1.429 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.489 -0.280 -3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.401 1.000 -2.983 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.213 -0.515 -3.444 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.853 -2.331 -2.639 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.534 -2.689 -2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.279 -2.556 -0.926 1.00 0.00 H new ATOM 502 N LEU A 28 10.402 1.937 -0.468 1.00 0.00 N ATOM 503 CA LEU A 28 11.007 3.221 -0.693 1.00 0.00 C ATOM 504 C LEU A 28 12.266 3.322 0.129 1.00 0.00 C ATOM 505 O LEU A 28 13.338 3.640 -0.373 1.00 0.00 O ATOM 506 CB LEU A 28 9.980 4.306 -0.316 1.00 0.00 C ATOM 507 CG LEU A 28 10.205 5.049 1.003 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.543 5.769 1.011 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.074 6.037 1.262 1.00 0.00 C ATOM 0 H LEU A 28 9.647 1.960 0.218 1.00 0.00 H new ATOM 0 HA LEU A 28 11.285 3.356 -1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.955 5.042 -1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.995 3.841 -0.279 1.00 0.00 H new ATOM 0 HG LEU A 28 10.215 4.308 1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.672 6.287 1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.347 5.044 0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.571 6.493 0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.252 6.555 2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.033 6.764 0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.127 5.500 1.317 1.00 0.00 H new ATOM 521 N LYS A 29 12.109 3.005 1.395 1.00 0.00 N ATOM 522 CA LYS A 29 13.213 3.015 2.335 1.00 0.00 C ATOM 523 C LYS A 29 14.176 1.912 1.971 1.00 0.00 C ATOM 524 O LYS A 29 15.372 1.986 2.241 1.00 0.00 O ATOM 525 CB LYS A 29 12.720 2.870 3.782 1.00 0.00 C ATOM 526 CG LYS A 29 12.231 1.475 4.143 1.00 0.00 C ATOM 527 CD LYS A 29 11.833 1.391 5.609 1.00 0.00 C ATOM 528 CE LYS A 29 13.025 1.065 6.497 1.00 0.00 C ATOM 529 NZ LYS A 29 13.357 2.186 7.420 1.00 0.00 N ATOM 0 H LYS A 29 11.215 2.733 1.804 1.00 0.00 H new ATOM 0 HA LYS A 29 13.725 3.975 2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.530 3.144 4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.910 3.580 3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.378 1.213 3.517 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.015 0.747 3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.394 2.338 5.922 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.066 0.627 5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.809 0.169 7.078 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.891 0.840 5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.174 1.922 8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.588 3.035 6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.541 2.384 8.033 1.00 0.00 H new ATOM 543 N ARG A 30 13.635 0.916 1.298 1.00 0.00 N ATOM 544 CA ARG A 30 14.398 -0.195 0.817 1.00 0.00 C ATOM 545 C ARG A 30 15.095 0.237 -0.445 1.00 0.00 C ATOM 546 O ARG A 30 16.204 -0.186 -0.742 1.00 0.00 O ATOM 547 CB ARG A 30 13.457 -1.350 0.551 1.00 0.00 C ATOM 548 CG ARG A 30 13.195 -2.186 1.776 1.00 0.00 C ATOM 549 CD ARG A 30 13.756 -3.592 1.636 1.00 0.00 C ATOM 550 NE ARG A 30 12.865 -4.462 0.871 1.00 0.00 N ATOM 551 CZ ARG A 30 13.255 -5.590 0.282 1.00 0.00 C ATOM 552 NH1 ARG A 30 14.516 -5.992 0.367 1.00 0.00 N ATOM 553 NH2 ARG A 30 12.378 -6.319 -0.394 1.00 0.00 N ATOM 0 H ARG A 30 12.642 0.864 1.073 1.00 0.00 H new ATOM 0 HA ARG A 30 15.142 -0.518 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.511 -0.962 0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.878 -1.982 -0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.639 -1.703 2.646 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.121 -2.240 1.955 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.728 -3.547 1.146 1.00 0.00 H new ATOM 0 HD3 ARG A 30 13.917 -4.018 2.626 1.00 0.00 H new ATOM 0 HE ARG A 30 11.886 -4.189 0.783 1.00 0.00 H new ATOM 0 HH11 ARG A 30 15.195 -5.435 0.887 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.807 -6.858 -0.087 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.407 -6.015 -0.462 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.675 -7.184 -0.846 1.00 0.00 H new ATOM 567 N TRP A 31 14.425 1.143 -1.145 1.00 0.00 N ATOM 568 CA TRP A 31 14.906 1.734 -2.330 1.00 0.00 C ATOM 569 C TRP A 31 16.025 2.670 -1.953 1.00 0.00 C ATOM 570 O TRP A 31 17.077 2.678 -2.580 1.00 0.00 O ATOM 571 CB TRP A 31 13.758 2.466 -2.962 1.00 0.00 C ATOM 572 CG TRP A 31 13.508 1.968 -4.290 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.646 1.035 -4.639 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.189 2.355 -5.421 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.720 0.813 -5.982 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.683 1.637 -6.491 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.175 3.262 -5.594 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.151 1.805 -7.772 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.675 3.461 -6.868 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.156 2.729 -7.956 1.00 0.00 C ATOM 0 H TRP A 31 13.502 1.480 -0.871 1.00 0.00 H new ATOM 0 HA TRP A 31 15.292 1.003 -3.041 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.864 2.349 -2.350 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.979 3.533 -3.003 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.979 0.522 -3.962 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.156 0.149 -6.513 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.565 3.820 -4.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.749 1.238 -8.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.465 4.179 -7.030 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.552 2.895 -8.947 1.00 0.00 H new ATOM 591 N ARG A 32 15.811 3.414 -0.861 1.00 0.00 N ATOM 592 CA ARG A 32 16.826 4.302 -0.347 1.00 0.00 C ATOM 593 C ARG A 32 18.050 3.485 -0.002 1.00 0.00 C ATOM 594 O ARG A 32 19.180 3.809 -0.350 1.00 0.00 O ATOM 595 CB ARG A 32 16.282 4.904 0.910 1.00 0.00 C ATOM 596 CG ARG A 32 15.099 5.811 0.671 1.00 0.00 C ATOM 597 CD ARG A 32 14.546 6.333 1.975 1.00 0.00 C ATOM 598 NE ARG A 32 15.381 7.388 2.549 1.00 0.00 N ATOM 599 CZ ARG A 32 14.966 8.635 2.774 1.00 0.00 C ATOM 600 NH1 ARG A 32 13.725 9.002 2.473 1.00 0.00 N ATOM 601 NH2 ARG A 32 15.798 9.523 3.304 1.00 0.00 N ATOM 0 H ARG A 32 14.942 3.409 -0.327 1.00 0.00 H new ATOM 0 HA ARG A 32 17.088 5.071 -1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.987 4.105 1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.071 5.470 1.406 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.399 6.647 0.038 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.322 5.267 0.134 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.539 6.718 1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.462 5.511 2.686 1.00 0.00 H new ATOM 0 HE ARG A 32 16.343 7.154 2.793 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.078 8.327 2.065 1.00 0.00 H new ATOM 0 HH12 ARG A 32 13.419 9.959 2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.753 9.251 3.538 1.00 0.00 H new ATOM 0 HH22 ARG A 32 15.483 10.477 3.477 1.00 0.00 H new ATOM 615 N LEU A 33 17.752 2.404 0.688 1.00 0.00 N ATOM 616 CA LEU A 33 18.689 1.428 1.148 1.00 0.00 C ATOM 617 C LEU A 33 19.353 0.743 -0.007 1.00 0.00 C ATOM 618 O LEU A 33 20.552 0.471 -0.011 1.00 0.00 O ATOM 619 CB LEU A 33 17.851 0.431 1.913 1.00 0.00 C ATOM 620 CG LEU A 33 17.545 0.807 3.348 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.239 -0.126 4.330 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.921 2.255 3.604 1.00 0.00 C ATOM 0 H LEU A 33 16.793 2.180 0.952 1.00 0.00 H new ATOM 0 HA LEU A 33 19.479 1.875 1.752 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.909 0.291 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.365 -0.530 1.909 1.00 0.00 H new ATOM 0 HG LEU A 33 16.472 0.697 3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.997 0.174 5.350 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.900 -1.148 4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.318 -0.072 4.182 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.696 2.512 4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.986 2.392 3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.351 2.902 2.937 1.00 0.00 H new ATOM 634 N PHE A 34 18.533 0.490 -0.986 1.00 0.00 N ATOM 635 CA PHE A 34 18.959 -0.164 -2.202 1.00 0.00 C ATOM 636 C PHE A 34 19.691 0.813 -3.067 1.00 0.00 C ATOM 637 O PHE A 34 20.460 0.451 -3.959 1.00 0.00 O ATOM 638 CB PHE A 34 17.759 -0.727 -2.915 1.00 0.00 C ATOM 639 CG PHE A 34 17.632 -2.166 -2.670 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.946 -2.645 -1.430 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.236 -3.030 -3.659 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.869 -3.983 -1.159 1.00 0.00 C ATOM 643 CE2 PHE A 34 17.154 -4.375 -3.408 1.00 0.00 C ATOM 644 CZ PHE A 34 17.471 -4.862 -2.150 1.00 0.00 C ATOM 0 H PHE A 34 17.542 0.731 -0.968 1.00 0.00 H new ATOM 0 HA PHE A 34 19.636 -0.985 -1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.858 -0.216 -2.577 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.848 -0.543 -3.986 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.258 -1.960 -0.656 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.988 -2.649 -4.639 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.118 -4.352 -0.175 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.843 -5.053 -4.189 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.408 -5.920 -1.945 1.00 0.00 H new ATOM 654 N SER A 35 19.447 2.061 -2.763 1.00 0.00 N ATOM 655 CA SER A 35 20.093 3.157 -3.496 1.00 0.00 C ATOM 656 C SER A 35 21.329 3.653 -2.753 1.00 0.00 C ATOM 657 O SER A 35 22.280 4.132 -3.369 1.00 0.00 O ATOM 658 CB SER A 35 19.141 4.332 -3.749 1.00 0.00 C ATOM 659 OG SER A 35 19.114 4.673 -5.123 1.00 0.00 O ATOM 0 H SER A 35 18.813 2.359 -2.021 1.00 0.00 H new ATOM 0 HA SER A 35 20.388 2.751 -4.463 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.137 4.070 -3.415 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.457 5.194 -3.162 1.00 0.00 H new ATOM 0 HG SER A 35 18.499 5.423 -5.262 1.00 0.00 H new ATOM 665 N LYS A 36 21.311 3.540 -1.429 1.00 0.00 N ATOM 666 CA LYS A 36 22.439 3.989 -0.620 1.00 0.00 C ATOM 667 C LYS A 36 23.541 2.939 -0.581 1.00 0.00 C ATOM 668 O LYS A 36 24.712 3.253 -0.364 1.00 0.00 O ATOM 669 CB LYS A 36 21.967 4.351 0.794 1.00 0.00 C ATOM 670 CG LYS A 36 22.065 3.223 1.814 1.00 0.00 C ATOM 671 CD LYS A 36 21.957 3.750 3.238 1.00 0.00 C ATOM 672 CE LYS A 36 20.655 4.502 3.466 1.00 0.00 C ATOM 673 NZ LYS A 36 20.889 5.856 4.041 1.00 0.00 N ATOM 0 H LYS A 36 20.535 3.145 -0.897 1.00 0.00 H new ATOM 0 HA LYS A 36 22.858 4.883 -1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.555 5.196 1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.930 4.684 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.273 2.497 1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 36 23.013 2.699 1.689 1.00 0.00 H new ATOM 0 HD2 LYS A 36 22.024 2.918 3.939 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.799 4.410 3.446 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.120 4.596 2.521 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.017 3.928 4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 19.977 6.336 4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.377 5.765 4.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 21.477 6.413 3.389 1.00 0.00 H new ATOM 687 N HIS A 37 23.152 1.697 -0.798 1.00 0.00 N ATOM 688 CA HIS A 37 24.088 0.584 -0.795 1.00 0.00 C ATOM 689 C HIS A 37 24.928 0.579 -2.067 1.00 0.00 C ATOM 690 O HIS A 37 26.157 0.519 -2.014 1.00 0.00 O ATOM 691 CB HIS A 37 23.327 -0.736 -0.658 1.00 0.00 C ATOM 692 CG HIS A 37 23.510 -1.398 0.671 1.00 0.00 C ATOM 693 ND1 HIS A 37 23.801 -2.738 0.813 1.00 0.00 N ATOM 694 CD2 HIS A 37 23.437 -0.895 1.927 1.00 0.00 C ATOM 695 CE1 HIS A 37 23.897 -3.033 2.098 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.682 -1.931 2.793 1.00 0.00 N ATOM 0 H HIS A 37 22.185 1.430 -0.981 1.00 0.00 H new ATOM 0 HA HIS A 37 24.760 0.699 0.056 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.265 -0.552 -0.820 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.655 -1.418 -1.442 1.00 0.00 H new ATOM 0 HD2 HIS A 37 23.226 0.129 2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 37 24.114 -4.008 2.509 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.696 -1.861 3.811 1.00 0.00 H new ATOM 705 N GLU A 38 24.256 0.649 -3.209 1.00 0.00 N ATOM 706 CA GLU A 38 24.936 0.654 -4.496 1.00 0.00 C ATOM 707 C GLU A 38 24.161 1.480 -5.518 1.00 0.00 C ATOM 708 O GLU A 38 22.914 1.416 -5.503 1.00 0.00 O ATOM 709 CB GLU A 38 25.119 -0.776 -5.008 1.00 0.00 C ATOM 710 CG GLU A 38 23.818 -1.551 -5.134 1.00 0.00 C ATOM 711 CD GLU A 38 23.759 -2.749 -4.205 1.00 0.00 C ATOM 712 OE1 GLU A 38 24.701 -3.568 -4.233 1.00 0.00 O ATOM 713 OE2 GLU A 38 22.770 -2.867 -3.451 1.00 0.00 O ATOM 714 OXT GLU A 38 24.807 2.183 -6.323 1.00 0.00 O ATOM 0 H GLU A 38 23.239 0.703 -3.269 1.00 0.00 H new ATOM 0 HA GLU A 38 25.917 1.109 -4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 38 25.608 -0.744 -5.981 1.00 0.00 H new ATOM 0 HB3 GLU A 38 25.787 -1.311 -4.333 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.981 -0.887 -4.917 1.00 0.00 H new ATOM 0 HG3 GLU A 38 23.699 -1.888 -6.164 1.00 0.00 H new