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= -3.33 K(o=-3.3,f=-1.1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= -0.0243 (180deg=-0.21) USER MOD Single : A 11 GLN : amide:sc= -2.89! C(o=-2.9!,f=-2.5!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.73! C(o=-3.7!,f=-5.8!) USER MOD Single : A 24 LYS NZ :NH3+ -157:sc=-0.00423 (180deg=-0.443) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.777 -3.453 4.291 1.00 0.00 N ATOM 51 CA LYS A 4 -21.707 -4.444 4.348 1.00 0.00 C ATOM 52 C LYS A 4 -20.824 -4.393 3.116 1.00 0.00 C ATOM 53 O LYS A 4 -19.709 -4.904 3.132 1.00 0.00 O ATOM 54 CB LYS A 4 -22.303 -5.840 4.475 1.00 0.00 C ATOM 55 CG LYS A 4 -23.193 -6.016 5.695 1.00 0.00 C ATOM 56 CD LYS A 4 -23.797 -7.410 5.746 1.00 0.00 C ATOM 57 CE LYS A 4 -25.245 -7.376 6.211 1.00 0.00 C ATOM 58 NZ LYS A 4 -26.112 -8.278 5.404 1.00 0.00 N ATOM 0 HA LYS A 4 -21.093 -4.213 5.218 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.882 -6.061 3.579 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -21.493 -6.568 4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -22.612 -5.836 6.600 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -23.990 -5.273 5.676 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -23.742 -7.867 4.758 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -23.212 -8.036 6.420 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -25.296 -7.668 7.260 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -25.623 -6.356 6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -27.090 -8.224 5.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -26.085 -7.985 4.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -25.768 -9.256 5.487 1.00 0.00 H new ATOM 72 N GLN A 5 -21.322 -3.792 2.048 1.00 0.00 N ATOM 73 CA GLN A 5 -20.564 -3.703 0.820 1.00 0.00 C ATOM 74 C GLN A 5 -19.713 -2.446 0.804 1.00 0.00 C ATOM 75 O GLN A 5 -18.641 -2.421 0.200 1.00 0.00 O ATOM 76 CB GLN A 5 -21.536 -3.771 -0.367 1.00 0.00 C ATOM 77 CG GLN A 5 -21.490 -2.586 -1.319 1.00 0.00 C ATOM 78 CD GLN A 5 -20.468 -2.702 -2.411 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.697 -2.252 -3.535 1.00 0.00 O ATOM 80 NE2 GLN A 5 -19.341 -3.293 -2.114 1.00 0.00 N ATOM 0 H GLN A 5 -22.246 -3.361 2.010 1.00 0.00 H new ATOM 0 HA GLN A 5 -19.871 -4.541 0.744 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.327 -4.678 -0.934 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.550 -3.864 0.021 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.474 -2.462 -1.772 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.287 -1.682 -0.744 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.187 -3.653 -1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -18.616 -3.394 -2.824 1.00 0.00 H new ATOM 89 N ILE A 6 -20.167 -1.419 1.502 1.00 0.00 N ATOM 90 CA ILE A 6 -19.417 -0.190 1.581 1.00 0.00 C ATOM 91 C ILE A 6 -18.425 -0.268 2.736 1.00 0.00 C ATOM 92 O ILE A 6 -17.370 0.363 2.711 1.00 0.00 O ATOM 93 CB ILE A 6 -20.305 1.049 1.743 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.497 0.803 2.665 1.00 0.00 C ATOM 95 CG2 ILE A 6 -20.761 1.520 0.382 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.097 0.328 4.038 1.00 0.00 C ATOM 0 H ILE A 6 -21.047 -1.417 2.018 1.00 0.00 H new ATOM 0 HA ILE A 6 -18.891 -0.078 0.633 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.709 1.827 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.071 1.725 2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.154 0.063 2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.393 2.401 0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -19.892 1.772 -0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.328 0.727 -0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.990 0.172 4.643 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.548 -0.610 3.953 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.464 1.078 4.512 1.00 0.00 H new ATOM 108 N VAL A 7 -18.761 -1.098 3.727 1.00 0.00 N ATOM 109 CA VAL A 7 -17.914 -1.327 4.872 1.00 0.00 C ATOM 110 C VAL A 7 -16.788 -2.235 4.432 1.00 0.00 C ATOM 111 O VAL A 7 -15.632 -2.029 4.764 1.00 0.00 O ATOM 112 CB VAL A 7 -18.710 -1.964 6.027 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.763 -3.484 5.915 1.00 0.00 C ATOM 114 CG2 VAL A 7 -18.123 -1.539 7.346 1.00 0.00 C ATOM 0 H VAL A 7 -19.634 -1.626 3.746 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.517 -0.382 5.242 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.739 -1.609 5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -19.334 -3.891 6.750 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.243 -3.763 4.977 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.750 -3.886 5.938 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.690 -1.992 8.159 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -17.084 -1.863 7.403 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -18.170 -0.453 7.432 1.00 0.00 H new ATOM 124 N TYR A 8 -17.166 -3.204 3.606 1.00 0.00 N ATOM 125 CA TYR A 8 -16.229 -4.135 3.005 1.00 0.00 C ATOM 126 C TYR A 8 -15.247 -3.329 2.202 1.00 0.00 C ATOM 127 O TYR A 8 -14.033 -3.472 2.323 1.00 0.00 O ATOM 128 CB TYR A 8 -16.952 -5.078 2.064 1.00 0.00 C ATOM 129 CG TYR A 8 -16.558 -6.492 2.300 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.486 -6.977 3.585 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.215 -7.329 1.259 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.094 -8.237 3.837 1.00 0.00 C ATOM 133 CE2 TYR A 8 -15.814 -8.609 1.497 1.00 0.00 C ATOM 134 CZ TYR A 8 -15.749 -9.074 2.794 1.00 0.00 C ATOM 135 OH TYR A 8 -15.345 -10.365 3.047 1.00 0.00 O ATOM 0 H TYR A 8 -18.137 -3.363 3.336 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.736 -4.718 3.783 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.029 -4.972 2.198 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.730 -4.805 1.032 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.750 -6.331 4.409 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.265 -6.965 0.243 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -16.049 -8.595 4.855 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -15.548 -9.256 0.674 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.141 -10.816 2.201 1.00 0.00 H new ATOM 145 N TRP A 9 -15.818 -2.432 1.405 1.00 0.00 N ATOM 146 CA TRP A 9 -15.040 -1.527 0.588 1.00 0.00 C ATOM 147 C TRP A 9 -14.156 -0.729 1.494 1.00 0.00 C ATOM 148 O TRP A 9 -12.928 -0.797 1.467 1.00 0.00 O ATOM 149 CB TRP A 9 -15.972 -0.553 -0.118 1.00 0.00 C ATOM 150 CG TRP A 9 -16.135 -0.839 -1.533 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.243 -1.238 -2.165 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.131 -0.724 -2.487 1.00 0.00 C ATOM 153 NE1 TRP A 9 -16.966 -1.393 -3.505 1.00 0.00 N ATOM 154 CE2 TRP A 9 -15.669 -1.078 -3.717 1.00 0.00 C ATOM 155 CE3 TRP A 9 -13.824 -0.355 -2.394 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -14.926 -1.072 -4.877 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.067 -0.341 -3.537 1.00 0.00 C ATOM 158 CH2 TRP A 9 -13.629 -0.701 -4.773 1.00 0.00 C ATOM 0 H TRP A 9 -16.827 -2.317 1.312 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.462 -2.093 -0.142 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -16.948 -0.579 0.366 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.585 0.459 -0.001 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.202 -1.411 -1.699 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -17.629 -1.695 -4.219 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.394 -0.080 -1.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.359 -1.351 -5.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.028 -0.050 -3.487 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.012 -0.681 -5.659 1.00 0.00 H new ATOM 169 N LYS A 10 -14.855 0.020 2.306 1.00 0.00 N ATOM 170 CA LYS A 10 -14.259 0.885 3.296 1.00 0.00 C ATOM 171 C LYS A 10 -13.189 0.147 4.089 1.00 0.00 C ATOM 172 O LYS A 10 -12.070 0.625 4.222 1.00 0.00 O ATOM 173 CB LYS A 10 -15.354 1.411 4.221 1.00 0.00 C ATOM 174 CG LYS A 10 -14.832 2.119 5.451 1.00 0.00 C ATOM 175 CD LYS A 10 -15.593 1.701 6.699 1.00 0.00 C ATOM 176 CE LYS A 10 -14.848 2.095 7.964 1.00 0.00 C ATOM 177 NZ LYS A 10 -13.623 1.273 8.166 1.00 0.00 N ATOM 0 H LYS A 10 -15.875 0.048 2.299 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.774 1.724 2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.989 2.097 3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.983 0.577 4.534 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.772 1.897 5.578 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.917 3.197 5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.580 2.165 6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.748 0.622 6.688 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.573 3.148 7.910 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.508 1.981 8.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.295 1.374 9.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.840 0.274 7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.877 1.596 7.517 1.00 0.00 H new ATOM 191 N GLN A 11 -13.529 -1.027 4.601 1.00 0.00 N ATOM 192 CA GLN A 11 -12.570 -1.809 5.374 1.00 0.00 C ATOM 193 C GLN A 11 -11.521 -2.444 4.472 1.00 0.00 C ATOM 194 O GLN A 11 -10.663 -3.199 4.923 1.00 0.00 O ATOM 195 CB GLN A 11 -13.290 -2.872 6.200 1.00 0.00 C ATOM 196 CG GLN A 11 -13.759 -4.060 5.377 1.00 0.00 C ATOM 197 CD GLN A 11 -14.366 -5.188 6.209 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.886 -6.154 5.651 1.00 0.00 O ATOM 199 NE2 GLN A 11 -14.301 -5.096 7.546 1.00 0.00 N ATOM 0 H GLN A 11 -14.449 -1.456 4.498 1.00 0.00 H new ATOM 0 HA GLN A 11 -12.055 -1.132 6.055 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.622 -3.225 6.986 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -14.150 -2.418 6.692 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.498 -3.718 4.652 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.915 -4.453 4.811 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.864 -4.283 7.981 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.689 -5.839 8.128 1.00 0.00 H new ATOM 208 N TRP A 12 -11.598 -2.122 3.202 1.00 0.00 N ATOM 209 CA TRP A 12 -10.656 -2.618 2.222 1.00 0.00 C ATOM 210 C TRP A 12 -9.792 -1.482 1.692 1.00 0.00 C ATOM 211 O TRP A 12 -8.608 -1.669 1.473 1.00 0.00 O ATOM 212 CB TRP A 12 -11.404 -3.294 1.084 1.00 0.00 C ATOM 213 CG TRP A 12 -10.528 -4.133 0.281 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.433 -5.465 0.301 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.602 -3.665 -0.645 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.459 -5.872 -0.564 1.00 0.00 N ATOM 217 CE2 TRP A 12 -8.936 -4.767 -1.172 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.290 -2.402 -1.060 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -7.945 -4.641 -2.123 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.301 -2.244 -2.014 1.00 0.00 C ATOM 221 CH2 TRP A 12 -7.631 -3.374 -2.542 1.00 0.00 C ATOM 0 H TRP A 12 -12.316 -1.508 2.817 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.003 -3.349 2.698 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.214 -3.900 1.491 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -11.862 -2.535 0.449 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.036 -6.122 0.910 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.171 -6.837 -0.728 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.805 -1.545 -0.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.436 -5.506 -2.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.039 -1.254 -2.358 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.861 -3.236 -3.286 1.00 0.00 H new ATOM 232 N LEU A 13 -10.373 -0.300 1.502 1.00 0.00 N ATOM 233 CA LEU A 13 -9.618 0.841 1.012 1.00 0.00 C ATOM 234 C LEU A 13 -9.192 1.731 2.166 1.00 0.00 C ATOM 235 O LEU A 13 -8.413 2.655 1.981 1.00 0.00 O ATOM 236 CB LEU A 13 -10.445 1.641 0.005 1.00 0.00 C ATOM 237 CG LEU A 13 -9.665 2.695 -0.783 1.00 0.00 C ATOM 238 CD1 LEU A 13 -8.875 2.044 -1.908 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.607 3.754 -1.333 1.00 0.00 C ATOM 0 H LEU A 13 -11.360 -0.112 1.680 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.725 0.470 0.510 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.901 0.946 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.258 2.135 0.537 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.961 3.180 -0.107 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.327 2.809 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.172 1.324 -1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.560 1.532 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.035 4.496 -1.891 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.335 3.285 -1.995 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.127 4.242 -0.509 1.00 0.00 H new ATOM 251 N SER A 14 -9.681 1.437 3.366 1.00 0.00 N ATOM 252 CA SER A 14 -9.298 2.218 4.529 1.00 0.00 C ATOM 253 C SER A 14 -8.024 1.649 5.108 1.00 0.00 C ATOM 254 O SER A 14 -7.090 2.379 5.431 1.00 0.00 O ATOM 255 CB SER A 14 -10.398 2.227 5.592 1.00 0.00 C ATOM 256 OG SER A 14 -10.551 3.515 6.161 1.00 0.00 O ATOM 0 H SER A 14 -10.333 0.675 3.554 1.00 0.00 H new ATOM 0 HA SER A 14 -9.140 3.249 4.214 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.341 1.909 5.146 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.157 1.507 6.374 1.00 0.00 H new ATOM 0 HG SER A 14 -11.261 3.492 6.836 1.00 0.00 H new ATOM 262 N LEU A 15 -7.999 0.334 5.230 1.00 0.00 N ATOM 263 CA LEU A 15 -6.851 -0.362 5.754 1.00 0.00 C ATOM 264 C LEU A 15 -5.816 -0.593 4.675 1.00 0.00 C ATOM 265 O LEU A 15 -4.681 -0.135 4.781 1.00 0.00 O ATOM 266 CB LEU A 15 -7.301 -1.684 6.357 1.00 0.00 C ATOM 267 CG LEU A 15 -8.430 -1.560 7.370 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.283 -0.289 8.193 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.748 -1.565 6.637 1.00 0.00 C ATOM 0 H LEU A 15 -8.774 -0.275 4.968 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.387 0.250 6.527 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.622 -2.346 5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.447 -2.159 6.839 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.390 -2.405 8.057 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.102 -0.223 8.910 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.333 -0.310 8.728 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.309 0.577 7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.564 -1.477 7.355 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.782 -0.725 5.944 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.852 -2.497 6.082 1.00 0.00 H new ATOM 281 N ARG A 16 -6.213 -1.295 3.632 1.00 0.00 N ATOM 282 CA ARG A 16 -5.301 -1.577 2.525 1.00 0.00 C ATOM 283 C ARG A 16 -4.577 -0.321 2.073 1.00 0.00 C ATOM 284 O ARG A 16 -3.471 -0.385 1.542 1.00 0.00 O ATOM 285 CB ARG A 16 -6.052 -2.181 1.344 1.00 0.00 C ATOM 286 CG ARG A 16 -6.313 -3.670 1.478 1.00 0.00 C ATOM 287 CD ARG A 16 -5.041 -4.439 1.792 1.00 0.00 C ATOM 288 NE ARG A 16 -5.219 -5.881 1.644 1.00 0.00 N ATOM 289 CZ ARG A 16 -5.757 -6.662 2.579 1.00 0.00 C ATOM 290 NH1 ARG A 16 -6.174 -6.146 3.728 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.880 -7.965 2.363 1.00 0.00 N ATOM 0 H ARG A 16 -7.151 -1.680 3.521 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.565 -2.295 2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.005 -1.664 1.229 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.481 -2.003 0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.045 -3.841 2.267 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.747 -4.048 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.242 -4.103 1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.726 -4.216 2.811 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.913 -6.316 0.773 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.084 -5.145 3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.585 -6.751 4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.563 -8.368 1.481 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.292 -8.564 3.079 1.00 0.00 H new ATOM 305 N ASN A 17 -5.226 0.808 2.284 1.00 0.00 N ATOM 306 CA ASN A 17 -4.694 2.100 1.910 1.00 0.00 C ATOM 307 C ASN A 17 -3.379 2.396 2.635 1.00 0.00 C ATOM 308 O ASN A 17 -2.304 2.191 2.074 1.00 0.00 O ATOM 309 CB ASN A 17 -5.736 3.162 2.204 1.00 0.00 C ATOM 310 CG ASN A 17 -6.354 3.740 0.955 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.077 3.295 -0.159 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.199 4.740 1.141 1.00 0.00 N ATOM 0 H ASN A 17 -6.145 0.852 2.724 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.469 2.100 0.844 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.521 2.731 2.826 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.277 3.965 2.781 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.654 5.179 0.341 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.396 5.073 2.085 1.00 0.00 H new ATOM 319 N PRO A 18 -3.420 2.887 3.890 1.00 0.00 N ATOM 320 CA PRO A 18 -2.220 3.191 4.629 1.00 0.00 C ATOM 321 C PRO A 18 -1.276 2.015 4.685 1.00 0.00 C ATOM 322 O PRO A 18 -0.083 2.164 4.942 1.00 0.00 O ATOM 323 CB PRO A 18 -2.706 3.539 6.036 1.00 0.00 C ATOM 324 CG PRO A 18 -4.091 3.033 6.077 1.00 0.00 C ATOM 325 CD PRO A 18 -4.595 3.193 4.683 1.00 0.00 C ATOM 0 HA PRO A 18 -1.663 4.000 4.157 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.087 3.067 6.799 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.669 4.613 6.215 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.122 1.990 6.392 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.698 3.598 6.785 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.419 2.512 4.468 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.959 4.203 4.496 1.00 0.00 H new ATOM 333 N ILE A 19 -1.832 0.837 4.460 1.00 0.00 N ATOM 334 CA ILE A 19 -1.041 -0.387 4.508 1.00 0.00 C ATOM 335 C ILE A 19 -0.191 -0.559 3.262 1.00 0.00 C ATOM 336 O ILE A 19 0.900 -1.113 3.320 1.00 0.00 O ATOM 337 CB ILE A 19 -1.931 -1.627 4.711 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.609 -1.556 6.085 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.113 -2.909 4.571 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.176 -2.876 6.567 1.00 0.00 C ATOM 0 H ILE A 19 -2.819 0.699 4.244 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.375 -0.293 5.366 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.701 -1.641 3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.886 -1.195 6.816 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.413 -0.822 6.043 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.762 -3.772 4.718 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.672 -2.952 3.575 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.321 -2.919 5.320 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.637 -2.738 7.545 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.925 -3.230 5.859 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.374 -3.610 6.644 1.00 0.00 H new ATOM 352 N LEU A 20 -0.665 -0.049 2.146 1.00 0.00 N ATOM 353 CA LEU A 20 0.107 -0.130 0.914 1.00 0.00 C ATOM 354 C LEU A 20 1.197 0.905 0.994 1.00 0.00 C ATOM 355 O LEU A 20 2.348 0.660 0.647 1.00 0.00 O ATOM 356 CB LEU A 20 -0.759 0.082 -0.326 1.00 0.00 C ATOM 357 CG LEU A 20 -1.222 1.515 -0.577 1.00 0.00 C ATOM 358 CD1 LEU A 20 -0.744 2.016 -1.933 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.727 1.583 -0.481 1.00 0.00 C ATOM 0 H LEU A 20 -1.567 0.420 2.060 1.00 0.00 H new ATOM 0 HA LEU A 20 0.530 -1.130 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.200 -0.257 -1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.640 -0.555 -0.244 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.786 2.163 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.088 3.039 -2.085 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.345 1.991 -1.967 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.146 1.377 -2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.057 2.606 -0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.169 0.923 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.043 1.269 0.514 1.00 0.00 H new ATOM 371 N VAL A 21 0.825 2.045 1.543 1.00 0.00 N ATOM 372 CA VAL A 21 1.736 3.113 1.775 1.00 0.00 C ATOM 373 C VAL A 21 2.866 2.603 2.635 1.00 0.00 C ATOM 374 O VAL A 21 4.044 2.705 2.303 1.00 0.00 O ATOM 375 CB VAL A 21 1.022 4.181 2.568 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.026 4.952 3.378 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.188 5.056 1.659 1.00 0.00 C ATOM 0 H VAL A 21 -0.131 2.243 1.838 1.00 0.00 H new ATOM 0 HA VAL A 21 2.107 3.501 0.826 1.00 0.00 H new ATOM 0 HB VAL A 21 0.321 3.724 3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.514 5.724 3.952 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.541 4.275 4.059 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.752 5.417 2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.318 5.819 2.251 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.834 5.537 0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.554 4.444 1.146 1.00 0.00 H new ATOM 387 N PHE A 22 2.440 2.026 3.751 1.00 0.00 N ATOM 388 CA PHE A 22 3.315 1.451 4.736 1.00 0.00 C ATOM 389 C PHE A 22 4.259 0.470 4.049 1.00 0.00 C ATOM 390 O PHE A 22 5.401 0.286 4.456 1.00 0.00 O ATOM 391 CB PHE A 22 2.421 0.783 5.761 1.00 0.00 C ATOM 392 CG PHE A 22 2.910 -0.515 6.174 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.094 -0.622 6.837 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.187 -1.613 5.868 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.564 -1.850 7.203 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.630 -2.856 6.226 1.00 0.00 C ATOM 397 CZ PHE A 22 3.828 -2.979 6.898 1.00 0.00 C ATOM 0 H PHE A 22 1.452 1.949 3.992 1.00 0.00 H new ATOM 0 HA PHE A 22 3.942 2.191 5.233 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.334 1.428 6.635 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.419 0.673 5.345 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.662 0.266 7.074 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.252 -1.509 5.337 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.504 -1.939 7.727 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.047 -3.733 5.985 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.190 -3.955 7.185 1.00 0.00 H new ATOM 407 N LEU A 23 3.757 -0.112 2.976 1.00 0.00 N ATOM 408 CA LEU A 23 4.548 -1.056 2.151 1.00 0.00 C ATOM 409 C LEU A 23 5.437 -0.285 1.216 1.00 0.00 C ATOM 410 O LEU A 23 6.555 -0.684 0.892 1.00 0.00 O ATOM 411 CB LEU A 23 3.640 -1.944 1.291 1.00 0.00 C ATOM 412 CG LEU A 23 3.053 -3.151 1.991 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.933 -4.371 1.778 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.893 -2.847 3.454 1.00 0.00 C ATOM 0 H LEU A 23 2.806 0.041 2.641 1.00 0.00 H new ATOM 0 HA LEU A 23 5.129 -1.677 2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.821 -1.334 0.909 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.210 -2.288 0.428 1.00 0.00 H new ATOM 0 HG LEU A 23 2.073 -3.375 1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.495 -5.229 2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.009 -4.583 0.712 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.927 -4.177 2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.470 -3.714 3.962 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.866 -2.612 3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.226 -1.994 3.577 1.00 0.00 H new ATOM 426 N LYS A 24 4.891 0.817 0.785 1.00 0.00 N ATOM 427 CA LYS A 24 5.536 1.710 -0.136 1.00 0.00 C ATOM 428 C LYS A 24 6.738 2.352 0.505 1.00 0.00 C ATOM 429 O LYS A 24 7.812 2.421 -0.084 1.00 0.00 O ATOM 430 CB LYS A 24 4.509 2.742 -0.570 1.00 0.00 C ATOM 431 CG LYS A 24 4.132 2.614 -2.017 1.00 0.00 C ATOM 432 CD LYS A 24 2.721 2.073 -2.156 1.00 0.00 C ATOM 433 CE LYS A 24 2.571 1.203 -3.394 1.00 0.00 C ATOM 434 NZ LYS A 24 1.988 -0.128 -3.069 1.00 0.00 N ATOM 0 H LYS A 24 3.962 1.127 1.071 1.00 0.00 H new ATOM 0 HA LYS A 24 5.901 1.170 -1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.615 2.639 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.906 3.741 -0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.204 3.586 -2.504 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.833 1.951 -2.524 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.465 1.492 -1.270 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.016 2.903 -2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.935 1.710 -4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.546 1.068 -3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.250 -0.811 -3.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.354 -0.453 -2.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.952 -0.051 -3.021 1.00 0.00 H new ATOM 448 N THR A 25 6.543 2.785 1.731 1.00 0.00 N ATOM 449 CA THR A 25 7.591 3.401 2.508 1.00 0.00 C ATOM 450 C THR A 25 8.674 2.379 2.787 1.00 0.00 C ATOM 451 O THR A 25 9.862 2.653 2.637 1.00 0.00 O ATOM 452 CB THR A 25 7.026 3.939 3.818 1.00 0.00 C ATOM 453 OG1 THR A 25 8.067 4.276 4.718 1.00 0.00 O ATOM 454 CG2 THR A 25 6.111 2.956 4.516 1.00 0.00 C ATOM 0 H THR A 25 5.649 2.719 2.217 1.00 0.00 H new ATOM 0 HA THR A 25 8.016 4.233 1.947 1.00 0.00 H new ATOM 0 HB THR A 25 6.448 4.822 3.544 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.681 4.620 5.550 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.741 3.397 5.442 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.269 2.718 3.866 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.663 2.044 4.744 1.00 0.00 H new ATOM 462 N ARG A 26 8.260 1.176 3.166 1.00 0.00 N ATOM 463 CA ARG A 26 9.212 0.113 3.423 1.00 0.00 C ATOM 464 C ARG A 26 10.000 -0.164 2.152 1.00 0.00 C ATOM 465 O ARG A 26 11.211 -0.365 2.172 1.00 0.00 O ATOM 466 CB ARG A 26 8.466 -1.141 3.850 1.00 0.00 C ATOM 467 CG ARG A 26 7.900 -1.071 5.260 1.00 0.00 C ATOM 468 CD ARG A 26 8.877 -0.435 6.232 1.00 0.00 C ATOM 469 NE ARG A 26 8.636 -0.856 7.610 1.00 0.00 N ATOM 470 CZ ARG A 26 9.341 -0.422 8.652 1.00 0.00 C ATOM 471 NH1 ARG A 26 10.329 0.447 8.479 1.00 0.00 N ATOM 472 NH2 ARG A 26 9.058 -0.859 9.872 1.00 0.00 N ATOM 0 H ARG A 26 7.282 0.918 3.300 1.00 0.00 H new ATOM 0 HA ARG A 26 9.895 0.410 4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.650 -1.323 3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.141 -1.994 3.782 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.973 -0.498 5.251 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.651 -2.076 5.601 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.895 -0.699 5.946 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.798 0.650 6.166 1.00 0.00 H new ATOM 0 HE ARG A 26 7.883 -1.522 7.784 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.552 0.786 7.543 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.865 0.776 9.282 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.300 -1.527 10.011 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.598 -0.527 10.671 1.00 0.00 H new ATOM 486 N VAL A 27 9.271 -0.134 1.050 1.00 0.00 N ATOM 487 CA VAL A 27 9.805 -0.348 -0.278 1.00 0.00 C ATOM 488 C VAL A 27 10.576 0.885 -0.749 1.00 0.00 C ATOM 489 O VAL A 27 11.394 0.811 -1.659 1.00 0.00 O ATOM 490 CB VAL A 27 8.626 -0.602 -1.227 1.00 0.00 C ATOM 491 CG1 VAL A 27 8.889 -0.036 -2.603 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.296 -2.084 -1.292 1.00 0.00 C ATOM 0 H VAL A 27 8.267 0.045 1.057 1.00 0.00 H new ATOM 0 HA VAL A 27 10.487 -1.198 -0.268 1.00 0.00 H new ATOM 0 HB VAL A 27 7.757 -0.081 -0.825 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.033 -0.235 -3.248 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.046 1.040 -2.530 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.778 -0.505 -3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.457 -2.241 -1.970 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.164 -2.634 -1.655 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.030 -2.441 -0.297 1.00 0.00 H new ATOM 502 N LEU A 28 10.282 2.009 -0.109 1.00 0.00 N ATOM 503 CA LEU A 28 10.882 3.282 -0.406 1.00 0.00 C ATOM 504 C LEU A 28 12.221 3.362 0.276 1.00 0.00 C ATOM 505 O LEU A 28 13.238 3.664 -0.335 1.00 0.00 O ATOM 506 CB LEU A 28 9.925 4.390 0.074 1.00 0.00 C ATOM 507 CG LEU A 28 10.309 5.133 1.357 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.657 5.823 1.220 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.235 6.147 1.731 1.00 0.00 C ATOM 0 H LEU A 28 9.601 2.051 0.649 1.00 0.00 H new ATOM 0 HA LEU A 28 11.046 3.406 -1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.828 5.124 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.940 3.947 0.221 1.00 0.00 H new ATOM 0 HG LEU A 28 10.390 4.393 2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.897 6.340 2.149 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.426 5.080 1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.615 6.544 0.404 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.526 6.665 2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.122 6.871 0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.288 5.632 1.892 1.00 0.00 H new ATOM 521 N LYS A 29 12.190 3.050 1.552 1.00 0.00 N ATOM 522 CA LYS A 29 13.387 3.045 2.372 1.00 0.00 C ATOM 523 C LYS A 29 14.290 1.929 1.915 1.00 0.00 C ATOM 524 O LYS A 29 15.505 1.976 2.079 1.00 0.00 O ATOM 525 CB LYS A 29 13.039 2.902 3.860 1.00 0.00 C ATOM 526 CG LYS A 29 12.532 1.524 4.256 1.00 0.00 C ATOM 527 CD LYS A 29 12.305 1.426 5.756 1.00 0.00 C ATOM 528 CE LYS A 29 13.613 1.519 6.527 1.00 0.00 C ATOM 529 NZ LYS A 29 13.649 2.709 7.421 1.00 0.00 N ATOM 0 H LYS A 29 11.339 2.793 2.052 1.00 0.00 H new ATOM 0 HA LYS A 29 13.905 3.997 2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.924 3.134 4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.281 3.642 4.116 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.600 1.313 3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.252 0.767 3.945 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.636 2.224 6.076 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.811 0.483 5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.749 0.615 7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 29 14.445 1.568 5.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.557 2.735 7.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.545 3.574 6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.870 2.651 8.108 1.00 0.00 H new ATOM 543 N ARG A 30 13.669 0.951 1.289 1.00 0.00 N ATOM 544 CA ARG A 30 14.357 -0.176 0.739 1.00 0.00 C ATOM 545 C ARG A 30 14.901 0.213 -0.615 1.00 0.00 C ATOM 546 O ARG A 30 15.955 -0.245 -1.036 1.00 0.00 O ATOM 547 CB ARG A 30 13.377 -1.321 0.620 1.00 0.00 C ATOM 548 CG ARG A 30 13.250 -2.115 1.895 1.00 0.00 C ATOM 549 CD ARG A 30 13.792 -3.528 1.746 1.00 0.00 C ATOM 550 NE ARG A 30 14.058 -4.149 3.041 1.00 0.00 N ATOM 551 CZ ARG A 30 14.696 -5.308 3.189 1.00 0.00 C ATOM 552 NH1 ARG A 30 15.134 -5.974 2.127 1.00 0.00 N ATOM 553 NH2 ARG A 30 14.897 -5.803 4.402 1.00 0.00 N ATOM 0 H ARG A 30 12.659 0.925 1.151 1.00 0.00 H new ATOM 0 HA ARG A 30 15.186 -0.486 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.399 -0.929 0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.695 -1.983 -0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.786 -1.604 2.695 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.202 -2.159 2.191 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.076 -4.135 1.193 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.710 -3.505 1.159 1.00 0.00 H new ATOM 0 HE ARG A 30 13.736 -3.667 3.880 1.00 0.00 H new ATOM 0 HH11 ARG A 30 14.982 -5.598 1.191 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.622 -6.862 2.247 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.563 -5.296 5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.386 -6.691 4.516 1.00 0.00 H new ATOM 567 N TRP A 31 14.168 1.118 -1.253 1.00 0.00 N ATOM 568 CA TRP A 31 14.506 1.674 -2.507 1.00 0.00 C ATOM 569 C TRP A 31 15.664 2.609 -2.289 1.00 0.00 C ATOM 570 O TRP A 31 16.650 2.584 -3.021 1.00 0.00 O ATOM 571 CB TRP A 31 13.299 2.408 -3.013 1.00 0.00 C ATOM 572 CG TRP A 31 12.879 1.885 -4.287 1.00 0.00 C ATOM 573 CD1 TRP A 31 11.971 0.956 -4.504 1.00 0.00 C ATOM 574 CD2 TRP A 31 13.414 2.240 -5.504 1.00 0.00 C ATOM 575 NE1 TRP A 31 11.869 0.707 -5.841 1.00 0.00 N ATOM 576 CE2 TRP A 31 12.767 1.508 -6.485 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.379 3.131 -5.819 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.071 1.647 -7.819 1.00 0.00 C ATOM 579 CZ3 TRP A 31 14.714 3.299 -7.151 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.053 2.554 -8.149 1.00 0.00 C ATOM 0 H TRP A 31 13.293 1.482 -0.875 1.00 0.00 H new ATOM 0 HA TRP A 31 14.794 0.919 -3.239 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.486 2.320 -2.293 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.527 3.470 -3.108 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.392 0.464 -3.736 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.235 0.041 -6.281 1.00 0.00 H new ATOM 0 HE3 TRP A 31 14.878 3.700 -5.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 12.561 1.069 -8.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 15.485 4.003 -7.427 1.00 0.00 H new ATOM 0 HH2 TRP A 31 14.320 2.697 -9.186 1.00 0.00 H new ATOM 591 N ARG A 32 15.563 3.395 -1.210 1.00 0.00 N ATOM 592 CA ARG A 32 16.625 4.290 -0.838 1.00 0.00 C ATOM 593 C ARG A 32 17.872 3.471 -0.599 1.00 0.00 C ATOM 594 O ARG A 32 18.926 3.698 -1.183 1.00 0.00 O ATOM 595 CB ARG A 32 16.211 4.965 0.435 1.00 0.00 C ATOM 596 CG ARG A 32 15.024 5.878 0.242 1.00 0.00 C ATOM 597 CD ARG A 32 14.576 6.480 1.552 1.00 0.00 C ATOM 598 NE ARG A 32 15.630 7.266 2.189 1.00 0.00 N ATOM 599 CZ ARG A 32 15.633 7.595 3.478 1.00 0.00 C ATOM 600 NH1 ARG A 32 14.643 7.208 4.272 1.00 0.00 N ATOM 601 NH2 ARG A 32 16.630 8.314 3.975 1.00 0.00 N ATOM 0 H ARG A 32 14.752 3.417 -0.591 1.00 0.00 H new ATOM 0 HA ARG A 32 16.821 5.030 -1.614 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.967 4.209 1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.049 5.541 0.827 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.284 6.674 -0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.201 5.319 -0.204 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.706 7.114 1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.261 5.684 2.227 1.00 0.00 H new ATOM 0 HE ARG A 32 16.409 7.581 1.611 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.873 6.655 3.895 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.651 7.464 5.259 1.00 0.00 H new ATOM 0 HH21 ARG A 32 17.394 8.614 3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.633 8.567 4.963 1.00 0.00 H new ATOM 615 N LEU A 33 17.677 2.483 0.254 1.00 0.00 N ATOM 616 CA LEU A 33 18.663 1.523 0.646 1.00 0.00 C ATOM 617 C LEU A 33 19.200 0.792 -0.543 1.00 0.00 C ATOM 618 O LEU A 33 20.396 0.537 -0.674 1.00 0.00 O ATOM 619 CB LEU A 33 17.920 0.564 1.548 1.00 0.00 C ATOM 620 CG LEU A 33 17.825 0.988 2.999 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.643 0.076 3.899 1.00 0.00 C ATOM 622 CD2 LEU A 33 18.252 2.437 3.147 1.00 0.00 C ATOM 0 H LEU A 33 16.777 2.330 0.709 1.00 0.00 H new ATOM 0 HA LEU A 33 19.516 1.992 1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.911 0.431 1.158 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.411 -0.408 1.501 1.00 0.00 H new ATOM 0 HG LEU A 33 16.786 0.900 3.315 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.552 0.409 4.933 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.274 -0.946 3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.690 0.110 3.597 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.180 2.732 4.194 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.282 2.549 2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.601 3.071 2.546 1.00 0.00 H new ATOM 634 N PHE A 34 18.284 0.494 -1.415 1.00 0.00 N ATOM 635 CA PHE A 34 18.592 -0.193 -2.645 1.00 0.00 C ATOM 636 C PHE A 34 19.341 0.742 -3.537 1.00 0.00 C ATOM 637 O PHE A 34 20.076 0.344 -4.439 1.00 0.00 O ATOM 638 CB PHE A 34 17.320 -0.665 -3.295 1.00 0.00 C ATOM 639 CG PHE A 34 17.091 -2.091 -3.043 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.451 -2.608 -1.829 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.553 -2.908 -4.003 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.281 -3.936 -1.559 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.371 -4.243 -3.750 1.00 0.00 C ATOM 644 CZ PHE A 34 16.736 -4.768 -2.521 1.00 0.00 C ATOM 0 H PHE A 34 17.296 0.719 -1.298 1.00 0.00 H new ATOM 0 HA PHE A 34 19.211 -1.069 -2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.478 -0.086 -2.915 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.370 -0.487 -4.369 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.874 -1.959 -1.076 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.272 -2.499 -4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.571 -4.335 -0.598 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.944 -4.884 -4.507 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.596 -5.819 -2.315 1.00 0.00 H new ATOM 654 N SER A 35 19.148 2.003 -3.238 1.00 0.00 N ATOM 655 CA SER A 35 19.820 3.068 -3.990 1.00 0.00 C ATOM 656 C SER A 35 21.109 3.512 -3.298 1.00 0.00 C ATOM 657 O SER A 35 22.025 4.008 -3.955 1.00 0.00 O ATOM 658 CB SER A 35 18.913 4.281 -4.223 1.00 0.00 C ATOM 659 OG SER A 35 18.912 4.654 -5.589 1.00 0.00 O ATOM 0 H SER A 35 18.539 2.329 -2.488 1.00 0.00 H new ATOM 0 HA SER A 35 20.067 2.642 -4.963 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.897 4.047 -3.905 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.254 5.118 -3.613 1.00 0.00 H new ATOM 0 HG SER A 35 18.326 5.429 -5.716 1.00 0.00 H new ATOM 665 N LYS A 36 21.192 3.334 -1.977 1.00 0.00 N ATOM 666 CA LYS A 36 22.394 3.730 -1.247 1.00 0.00 C ATOM 667 C LYS A 36 23.453 2.651 -1.348 1.00 0.00 C ATOM 668 O LYS A 36 24.641 2.931 -1.513 1.00 0.00 O ATOM 669 CB LYS A 36 22.090 4.006 0.229 1.00 0.00 C ATOM 670 CG LYS A 36 20.806 4.773 0.488 1.00 0.00 C ATOM 671 CD LYS A 36 20.563 5.866 -0.546 1.00 0.00 C ATOM 672 CE LYS A 36 19.217 6.542 -0.338 1.00 0.00 C ATOM 673 NZ LYS A 36 19.205 7.933 -0.868 1.00 0.00 N ATOM 0 H LYS A 36 20.455 2.926 -1.402 1.00 0.00 H new ATOM 0 HA LYS A 36 22.763 4.649 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.040 3.054 0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 36 22.922 4.565 0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 36 19.965 4.080 0.484 1.00 0.00 H new ATOM 0 HG3 LYS A 36 20.847 5.219 1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.358 6.609 -0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 36 20.605 5.437 -1.547 1.00 0.00 H new ATOM 0 HE2 LYS A 36 18.439 5.959 -0.831 1.00 0.00 H new ATOM 0 HE3 LYS A 36 18.979 6.557 0.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.270 8.358 -0.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 19.930 8.497 -0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 19.407 7.918 -1.888 1.00 0.00 H new ATOM 687 N HIS A 37 23.001 1.420 -1.243 1.00 0.00 N ATOM 688 CA HIS A 37 23.885 0.264 -1.312 1.00 0.00 C ATOM 689 C HIS A 37 24.462 0.092 -2.714 1.00 0.00 C ATOM 690 O HIS A 37 25.617 -0.301 -2.876 1.00 0.00 O ATOM 691 CB HIS A 37 23.133 -1.000 -0.893 1.00 0.00 C ATOM 692 CG HIS A 37 23.648 -1.605 0.374 1.00 0.00 C ATOM 693 ND1 HIS A 37 24.206 -2.865 0.438 1.00 0.00 N ATOM 694 CD2 HIS A 37 23.685 -1.113 1.633 1.00 0.00 C ATOM 695 CE1 HIS A 37 24.564 -3.121 1.683 1.00 0.00 C ATOM 696 NE2 HIS A 37 24.260 -2.074 2.428 1.00 0.00 N ATOM 0 H HIS A 37 22.017 1.187 -1.108 1.00 0.00 H new ATOM 0 HA HIS A 37 24.714 0.432 -0.624 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.077 -0.761 -0.770 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.202 -1.737 -1.693 1.00 0.00 H new ATOM 0 HD2 HIS A 37 23.329 -0.145 1.954 1.00 0.00 H new ATOM 0 HE1 HIS A 37 25.027 -4.032 2.033 1.00 0.00 H new ATOM 0 HE2 HIS A 37 24.425 -1.992 3.431 1.00 0.00 H new ATOM 705 N GLU A 38 23.650 0.382 -3.723 1.00 0.00 N ATOM 706 CA GLU A 38 24.077 0.256 -5.106 1.00 0.00 C ATOM 707 C GLU A 38 24.598 1.587 -5.638 1.00 0.00 C ATOM 708 O GLU A 38 24.984 2.443 -4.815 1.00 0.00 O ATOM 709 CB GLU A 38 22.913 -0.233 -5.963 1.00 0.00 C ATOM 710 CG GLU A 38 22.852 -1.745 -6.101 1.00 0.00 C ATOM 711 CD GLU A 38 21.491 -2.234 -6.559 1.00 0.00 C ATOM 712 OE1 GLU A 38 20.877 -1.564 -7.415 1.00 0.00 O ATOM 713 OE2 GLU A 38 21.042 -3.288 -6.062 1.00 0.00 O ATOM 714 OXT GLU A 38 24.615 1.762 -6.874 1.00 0.00 O ATOM 0 H GLU A 38 22.690 0.707 -3.606 1.00 0.00 H new ATOM 0 HA GLU A 38 24.889 -0.470 -5.153 1.00 0.00 H new ATOM 0 HB2 GLU A 38 21.979 0.122 -5.528 1.00 0.00 H new ATOM 0 HB3 GLU A 38 22.992 0.211 -6.955 1.00 0.00 H new ATOM 0 HG2 GLU A 38 23.610 -2.072 -6.813 1.00 0.00 H new ATOM 0 HG3 GLU A 38 23.095 -2.204 -5.143 1.00 0.00 H new