USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 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= -5.1! C(o=-5.1!,f=-7!) 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 :FLIP amide:sc= -1.23 F(o=-1.9,f=-1.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.85! C(o=-3.9!,f=-5.7!) USER MOD Single : A 24 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.209) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -175:sc= -0.289 (180deg=-0.342) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -125:sc= -0.499 (180deg=-1.75) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.005) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.476 -3.962 5.272 1.00 0.00 N ATOM 51 CA LYS A 4 -21.360 -4.889 5.116 1.00 0.00 C ATOM 52 C LYS A 4 -20.623 -4.660 3.808 1.00 0.00 C ATOM 53 O LYS A 4 -19.467 -5.049 3.669 1.00 0.00 O ATOM 54 CB LYS A 4 -21.866 -6.328 5.173 1.00 0.00 C ATOM 55 CG LYS A 4 -22.125 -6.827 6.586 1.00 0.00 C ATOM 56 CD LYS A 4 -23.502 -7.459 6.715 1.00 0.00 C ATOM 57 CE LYS A 4 -24.032 -7.348 8.134 1.00 0.00 C ATOM 58 NZ LYS A 4 -24.699 -6.039 8.378 1.00 0.00 N ATOM 0 HA LYS A 4 -20.663 -4.710 5.934 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.787 -6.403 4.595 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -21.136 -6.980 4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -21.363 -7.556 6.860 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -22.038 -5.997 7.287 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -24.193 -6.972 6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -23.451 -8.509 6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -24.739 -8.156 8.321 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -23.210 -7.474 8.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -25.046 -6.004 9.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -24.018 -5.268 8.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -25.499 -5.930 7.723 1.00 0.00 H new ATOM 72 N GLN A 5 -21.298 -4.047 2.849 1.00 0.00 N ATOM 73 CA GLN A 5 -20.701 -3.792 1.545 1.00 0.00 C ATOM 74 C GLN A 5 -19.901 -2.508 1.544 1.00 0.00 C ATOM 75 O GLN A 5 -18.901 -2.392 0.837 1.00 0.00 O ATOM 76 CB GLN A 5 -21.804 -3.792 0.474 1.00 0.00 C ATOM 77 CG GLN A 5 -22.023 -2.479 -0.288 1.00 0.00 C ATOM 78 CD GLN A 5 -20.831 -1.991 -1.055 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.258 -0.952 -0.725 1.00 0.00 O ATOM 80 NE2 GLN A 5 -20.461 -2.698 -2.083 1.00 0.00 N ATOM 0 H GLN A 5 -22.258 -3.717 2.947 1.00 0.00 H new ATOM 0 HA GLN A 5 -19.994 -4.588 1.311 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.574 -4.572 -0.251 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.743 -4.069 0.953 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.854 -2.612 -0.981 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -22.321 -1.708 0.423 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -20.964 -3.553 -2.322 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.668 -2.397 -2.650 1.00 0.00 H new ATOM 89 N ILE A 6 -20.316 -1.562 2.356 1.00 0.00 N ATOM 90 CA ILE A 6 -19.607 -0.312 2.449 1.00 0.00 C ATOM 91 C ILE A 6 -18.487 -0.427 3.475 1.00 0.00 C ATOM 92 O ILE A 6 -17.474 0.259 3.385 1.00 0.00 O ATOM 93 CB ILE A 6 -20.514 0.870 2.804 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.582 0.502 3.830 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.135 1.421 1.542 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.008 -0.062 5.104 1.00 0.00 C ATOM 0 H ILE A 6 -21.137 -1.636 2.957 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.196 -0.110 1.460 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.899 1.638 3.272 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.172 1.388 4.065 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.263 -0.227 3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.781 2.263 1.792 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.349 1.756 0.866 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.724 0.643 1.057 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.818 -0.304 5.792 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.441 -0.966 4.879 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.349 0.675 5.564 1.00 0.00 H new ATOM 108 N VAL A 7 -18.675 -1.343 4.427 1.00 0.00 N ATOM 109 CA VAL A 7 -17.702 -1.612 5.456 1.00 0.00 C ATOM 110 C VAL A 7 -16.621 -2.484 4.862 1.00 0.00 C ATOM 111 O VAL A 7 -15.439 -2.292 5.108 1.00 0.00 O ATOM 112 CB VAL A 7 -18.361 -2.314 6.657 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.411 -3.826 6.477 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.635 -1.949 7.923 1.00 0.00 C ATOM 0 H VAL A 7 -19.516 -1.916 4.495 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.274 -0.677 5.817 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.393 -1.969 6.724 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.884 -4.281 7.348 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.987 -4.067 5.584 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.398 -4.213 6.371 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.106 -2.449 8.769 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.594 -2.264 7.849 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.678 -0.870 8.069 1.00 0.00 H new ATOM 124 N TYR A 8 -17.064 -3.409 4.021 1.00 0.00 N ATOM 125 CA TYR A 8 -16.179 -4.299 3.298 1.00 0.00 C ATOM 126 C TYR A 8 -15.285 -3.455 2.435 1.00 0.00 C ATOM 127 O TYR A 8 -14.068 -3.613 2.409 1.00 0.00 O ATOM 128 CB TYR A 8 -16.979 -5.226 2.402 1.00 0.00 C ATOM 129 CG TYR A 8 -16.953 -6.627 2.899 1.00 0.00 C ATOM 130 CD1 TYR A 8 -15.767 -7.183 3.318 1.00 0.00 C ATOM 131 CD2 TYR A 8 -18.105 -7.378 2.999 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.716 -8.431 3.816 1.00 0.00 C ATOM 133 CE2 TYR A 8 -18.069 -8.649 3.492 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.867 -9.184 3.909 1.00 0.00 C ATOM 135 OH TYR A 8 -16.819 -10.462 4.417 1.00 0.00 O ATOM 0 H TYR A 8 -18.053 -3.560 3.823 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.603 -4.898 4.004 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.011 -4.878 2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.576 -5.191 1.390 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -14.857 -6.605 3.246 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -19.047 -6.955 2.683 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.773 -8.844 4.143 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -18.975 -9.233 3.556 1.00 0.00 H new ATOM 0 HH TYR A 8 -17.719 -10.850 4.412 1.00 0.00 H new ATOM 145 N TRP A 9 -15.930 -2.515 1.755 1.00 0.00 N ATOM 146 CA TRP A 9 -15.237 -1.578 0.906 1.00 0.00 C ATOM 147 C TRP A 9 -14.323 -0.767 1.763 1.00 0.00 C ATOM 148 O TRP A 9 -13.097 -0.783 1.641 1.00 0.00 O ATOM 149 CB TRP A 9 -16.248 -0.638 0.278 1.00 0.00 C ATOM 150 CG TRP A 9 -16.454 -0.904 -1.133 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.518 -1.464 -1.703 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.542 -0.618 -2.141 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.316 -1.538 -3.064 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.101 -1.019 -3.347 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.304 -0.053 -2.116 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.447 -0.869 -4.549 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.634 0.106 -3.305 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.218 -0.305 -4.515 1.00 0.00 C ATOM 0 H TRP A 9 -16.942 -2.388 1.782 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.684 -2.109 0.131 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.199 -0.728 0.804 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.910 0.391 0.405 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.400 -1.806 -1.182 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -17.973 -1.920 -3.744 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.859 0.263 -1.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.895 -1.188 -5.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.650 0.551 -3.310 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.674 -0.168 -5.438 1.00 0.00 H new ATOM 169 N LYS A 10 -14.983 -0.072 2.650 1.00 0.00 N ATOM 170 CA LYS A 10 -14.336 0.788 3.614 1.00 0.00 C ATOM 171 C LYS A 10 -13.184 0.067 4.300 1.00 0.00 C ATOM 172 O LYS A 10 -12.083 0.595 4.393 1.00 0.00 O ATOM 173 CB LYS A 10 -15.365 1.249 4.645 1.00 0.00 C ATOM 174 CG LYS A 10 -14.759 1.907 5.864 1.00 0.00 C ATOM 175 CD LYS A 10 -15.359 1.363 7.149 1.00 0.00 C ATOM 176 CE LYS A 10 -16.436 2.285 7.696 1.00 0.00 C ATOM 177 NZ LYS A 10 -16.422 2.336 9.185 1.00 0.00 N ATOM 0 H LYS A 10 -16.000 -0.085 2.727 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.924 1.654 3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.052 1.949 4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.955 0.390 4.964 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.681 1.745 5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.919 2.984 5.814 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.783 0.376 6.964 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.573 1.238 7.894 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.291 3.289 7.297 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.413 1.944 7.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.172 2.976 9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.586 1.383 9.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.499 2.685 9.512 1.00 0.00 H new ATOM 191 N GLN A 11 -13.436 -1.142 4.774 1.00 0.00 N ATOM 192 CA GLN A 11 -12.404 -1.909 5.455 1.00 0.00 C ATOM 193 C GLN A 11 -11.401 -2.490 4.468 1.00 0.00 C ATOM 194 O GLN A 11 -10.490 -3.228 4.839 1.00 0.00 O ATOM 195 CB GLN A 11 -13.032 -3.018 6.297 1.00 0.00 C ATOM 196 CG GLN A 11 -13.502 -4.205 5.472 1.00 0.00 C ATOM 197 CD GLN A 11 -14.012 -5.377 6.311 1.00 0.00 C ATOM 198 OE1 GLN A 11 -13.866 -5.315 7.642 1.00 0.00 O flip ATOM 199 NE2 GLN A 11 -14.529 -6.349 5.758 1.00 0.00 N flip ATOM 0 H GLN A 11 -14.339 -1.611 4.701 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.864 -1.230 6.116 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.306 -3.361 7.034 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.878 -2.610 6.850 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.297 -3.878 4.801 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.679 -4.549 4.846 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -14.626 -6.366 4.743 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.860 -7.136 6.315 1.00 0.00 H new ATOM 208 N TRP A 12 -11.583 -2.151 3.216 1.00 0.00 N ATOM 209 CA TRP A 12 -10.707 -2.607 2.153 1.00 0.00 C ATOM 210 C TRP A 12 -9.886 -1.458 1.600 1.00 0.00 C ATOM 211 O TRP A 12 -8.720 -1.635 1.289 1.00 0.00 O ATOM 212 CB TRP A 12 -11.542 -3.247 1.057 1.00 0.00 C ATOM 213 CG TRP A 12 -10.740 -4.015 0.119 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.615 -5.342 0.057 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.938 -3.475 -0.881 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.737 -5.677 -0.932 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.312 -4.529 -1.535 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.703 -2.186 -1.261 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.437 -4.330 -2.583 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.833 -1.952 -2.309 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.202 -3.036 -2.969 1.00 0.00 C ATOM 0 H TRP A 12 -12.343 -1.550 2.899 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.013 -3.345 2.554 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.290 -3.899 1.509 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.082 -2.470 0.516 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.131 -6.045 0.694 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.448 -6.624 -1.179 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.187 -1.365 -0.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.957 -5.160 -3.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.633 -0.939 -2.626 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.526 -2.840 -3.788 1.00 0.00 H new ATOM 232 N LEU A 13 -10.476 -0.279 1.492 1.00 0.00 N ATOM 233 CA LEU A 13 -9.744 0.868 0.988 1.00 0.00 C ATOM 234 C LEU A 13 -9.270 1.745 2.132 1.00 0.00 C ATOM 235 O LEU A 13 -8.495 2.669 1.924 1.00 0.00 O ATOM 236 CB LEU A 13 -10.604 1.675 0.014 1.00 0.00 C ATOM 237 CG LEU A 13 -9.952 2.956 -0.516 1.00 0.00 C ATOM 238 CD1 LEU A 13 -10.102 3.047 -2.028 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.552 4.184 0.157 1.00 0.00 C ATOM 0 H LEU A 13 -11.447 -0.093 1.743 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.869 0.503 0.450 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.861 1.039 -0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.538 1.939 0.510 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.889 2.922 -0.278 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.633 3.963 -2.386 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.621 2.187 -2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.160 3.056 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.075 5.083 -0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.622 4.224 -0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.389 4.125 1.233 1.00 0.00 H new ATOM 251 N SER A 14 -9.713 1.445 3.349 1.00 0.00 N ATOM 252 CA SER A 14 -9.280 2.215 4.501 1.00 0.00 C ATOM 253 C SER A 14 -7.983 1.642 5.029 1.00 0.00 C ATOM 254 O SER A 14 -7.049 2.373 5.344 1.00 0.00 O ATOM 255 CB SER A 14 -10.337 2.217 5.606 1.00 0.00 C ATOM 256 OG SER A 14 -10.509 3.514 6.150 1.00 0.00 O ATOM 0 H SER A 14 -10.361 0.686 3.558 1.00 0.00 H new ATOM 0 HA SER A 14 -9.130 3.247 4.185 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.286 1.859 5.206 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.043 1.525 6.395 1.00 0.00 H new ATOM 0 HG SER A 14 -11.191 3.486 6.853 1.00 0.00 H new ATOM 262 N LEU A 15 -7.939 0.324 5.121 1.00 0.00 N ATOM 263 CA LEU A 15 -6.772 -0.370 5.596 1.00 0.00 C ATOM 264 C LEU A 15 -5.776 -0.583 4.483 1.00 0.00 C ATOM 265 O LEU A 15 -4.646 -0.105 4.548 1.00 0.00 O ATOM 266 CB LEU A 15 -7.192 -1.702 6.197 1.00 0.00 C ATOM 267 CG LEU A 15 -8.269 -1.590 7.265 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.086 -0.326 8.089 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.614 -1.589 6.591 1.00 0.00 C ATOM 0 H LEU A 15 -8.715 -0.288 4.867 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.287 0.237 6.360 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.553 -2.351 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.316 -2.186 6.629 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.196 -2.439 7.945 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.868 -0.269 8.846 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.111 -0.347 8.576 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.147 0.545 7.437 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.398 -1.509 7.344 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.678 -0.741 5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.741 -2.516 6.031 1.00 0.00 H new ATOM 281 N ARG A 16 -6.196 -1.295 3.460 1.00 0.00 N ATOM 282 CA ARG A 16 -5.321 -1.568 2.333 1.00 0.00 C ATOM 283 C ARG A 16 -4.648 -0.309 1.825 1.00 0.00 C ATOM 284 O ARG A 16 -3.566 -0.357 1.256 1.00 0.00 O ATOM 285 CB ARG A 16 -6.103 -2.245 1.225 1.00 0.00 C ATOM 286 CG ARG A 16 -6.161 -3.743 1.416 1.00 0.00 C ATOM 287 CD ARG A 16 -7.560 -4.284 1.202 1.00 0.00 C ATOM 288 NE ARG A 16 -7.546 -5.620 0.610 1.00 0.00 N ATOM 289 CZ ARG A 16 -7.625 -6.749 1.314 1.00 0.00 C ATOM 290 NH1 ARG A 16 -7.707 -6.715 2.639 1.00 0.00 N ATOM 291 NH2 ARG A 16 -7.615 -7.919 0.689 1.00 0.00 N ATOM 0 H ARG A 16 -7.131 -1.695 3.382 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.531 -2.238 2.673 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.116 -1.842 1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.642 -2.018 0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.475 -4.225 0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.824 -3.994 2.422 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.086 -4.316 2.156 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.116 -3.606 0.554 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.471 -5.693 -0.405 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.710 -5.819 3.127 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.767 -7.585 3.169 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.547 -7.953 -0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.675 -8.784 1.226 1.00 0.00 H new ATOM 305 N ASN A 17 -5.297 0.807 2.044 1.00 0.00 N ATOM 306 CA ASN A 17 -4.785 2.092 1.624 1.00 0.00 C ATOM 307 C ASN A 17 -3.462 2.413 2.315 1.00 0.00 C ATOM 308 O ASN A 17 -2.398 2.233 1.722 1.00 0.00 O ATOM 309 CB ASN A 17 -5.827 3.150 1.924 1.00 0.00 C ATOM 310 CG ASN A 17 -6.487 3.695 0.683 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.241 3.228 -0.429 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.335 4.692 0.873 1.00 0.00 N ATOM 0 H ASN A 17 -6.198 0.853 2.520 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.585 2.070 0.553 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.589 2.726 2.578 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.358 3.969 2.469 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.819 5.109 0.078 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.505 5.044 1.815 1.00 0.00 H new ATOM 319 N PRO A 18 -3.491 2.892 3.577 1.00 0.00 N ATOM 320 CA PRO A 18 -2.288 3.219 4.304 1.00 0.00 C ATOM 321 C PRO A 18 -1.304 2.076 4.301 1.00 0.00 C ATOM 322 O PRO A 18 -0.104 2.266 4.492 1.00 0.00 O ATOM 323 CB PRO A 18 -2.757 3.506 5.731 1.00 0.00 C ATOM 324 CG PRO A 18 -4.137 2.982 5.777 1.00 0.00 C ATOM 325 CD PRO A 18 -4.661 3.155 4.391 1.00 0.00 C ATOM 0 HA PRO A 18 -1.770 4.064 3.851 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.120 3.013 6.465 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.730 4.573 5.951 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.152 1.934 6.077 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.743 3.529 6.499 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.471 2.459 4.174 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.051 4.159 4.227 1.00 0.00 H new ATOM 333 N ILE A 19 -1.830 0.883 4.089 1.00 0.00 N ATOM 334 CA ILE A 19 -0.990 -0.312 4.074 1.00 0.00 C ATOM 335 C ILE A 19 -0.154 -0.376 2.805 1.00 0.00 C ATOM 336 O ILE A 19 0.977 -0.848 2.813 1.00 0.00 O ATOM 337 CB ILE A 19 -1.825 -1.598 4.229 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.538 -1.584 5.583 1.00 0.00 C ATOM 339 CG2 ILE A 19 -0.948 -2.842 4.092 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.202 -2.897 5.946 1.00 0.00 C ATOM 0 H ILE A 19 -2.822 0.711 3.926 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.319 -0.243 4.930 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.569 -1.632 3.433 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.817 -1.327 6.359 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.292 -0.797 5.576 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.563 -3.735 4.206 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.477 -2.849 3.109 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.178 -2.831 4.863 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.685 -2.804 6.919 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.949 -3.147 5.193 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.451 -3.685 5.988 1.00 0.00 H new ATOM 352 N LEU A 20 -0.701 0.142 1.727 1.00 0.00 N ATOM 353 CA LEU A 20 0.017 0.182 0.456 1.00 0.00 C ATOM 354 C LEU A 20 1.132 1.178 0.600 1.00 0.00 C ATOM 355 O LEU A 20 2.283 0.921 0.259 1.00 0.00 O ATOM 356 CB LEU A 20 -0.899 0.586 -0.704 1.00 0.00 C ATOM 357 CG LEU A 20 -2.094 -0.335 -0.958 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.338 -0.495 -2.450 1.00 0.00 C ATOM 359 CD2 LEU A 20 -1.887 -1.693 -0.302 1.00 0.00 C ATOM 0 H LEU A 20 -1.639 0.543 1.697 1.00 0.00 H new ATOM 0 HA LEU A 20 0.401 -0.812 0.225 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.273 1.592 -0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.302 0.635 -1.614 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.975 0.125 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.192 -1.153 -2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.544 0.480 -2.892 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.454 -0.927 -2.919 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.751 -2.327 -0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.992 -2.162 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.769 -1.563 0.774 1.00 0.00 H new ATOM 371 N VAL A 21 0.774 2.299 1.187 1.00 0.00 N ATOM 372 CA VAL A 21 1.695 3.343 1.480 1.00 0.00 C ATOM 373 C VAL A 21 2.819 2.793 2.322 1.00 0.00 C ATOM 374 O VAL A 21 3.998 2.911 1.999 1.00 0.00 O ATOM 375 CB VAL A 21 0.975 4.375 2.313 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.962 5.087 3.197 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.180 5.312 1.430 1.00 0.00 C ATOM 0 H VAL A 21 -0.184 2.501 1.473 1.00 0.00 H new ATOM 0 HA VAL A 21 2.083 3.767 0.554 1.00 0.00 H new ATOM 0 HB VAL A 21 0.251 3.888 2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.441 5.832 3.798 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.448 4.366 3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.714 5.580 2.580 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.332 6.049 2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.854 5.822 0.741 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.555 4.741 0.863 1.00 0.00 H new ATOM 387 N PHE A 22 2.393 2.169 3.410 1.00 0.00 N ATOM 388 CA PHE A 22 3.278 1.561 4.364 1.00 0.00 C ATOM 389 C PHE A 22 4.201 0.592 3.636 1.00 0.00 C ATOM 390 O PHE A 22 5.346 0.382 4.022 1.00 0.00 O ATOM 391 CB PHE A 22 2.403 0.872 5.387 1.00 0.00 C ATOM 392 CG PHE A 22 2.898 -0.439 5.753 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.085 -0.564 6.406 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.181 -1.529 5.410 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.566 -1.801 6.724 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.632 -2.782 5.720 1.00 0.00 C ATOM 397 CZ PHE A 22 3.833 -2.922 6.382 1.00 0.00 C ATOM 0 H PHE A 22 1.406 2.075 3.649 1.00 0.00 H new ATOM 0 HA PHE A 22 3.917 2.286 4.869 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.337 1.493 6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.393 0.777 4.990 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.648 0.318 6.673 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.244 -1.411 4.887 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.510 -1.903 7.238 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.053 -3.653 5.449 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.201 -3.906 6.633 1.00 0.00 H new ATOM 407 N LEU A 23 3.679 0.048 2.552 1.00 0.00 N ATOM 408 CA LEU A 23 4.448 -0.879 1.692 1.00 0.00 C ATOM 409 C LEU A 23 5.353 -0.093 0.788 1.00 0.00 C ATOM 410 O LEU A 23 6.452 -0.511 0.428 1.00 0.00 O ATOM 411 CB LEU A 23 3.516 -1.712 0.802 1.00 0.00 C ATOM 412 CG LEU A 23 2.936 -2.951 1.450 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.793 -4.165 1.136 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.830 -2.731 2.935 1.00 0.00 C ATOM 0 H LEU A 23 2.726 0.222 2.233 1.00 0.00 H new ATOM 0 HA LEU A 23 5.018 -1.539 2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.694 -1.077 0.471 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.066 -2.013 -0.090 1.00 0.00 H new ATOM 0 HG LEU A 23 1.940 -3.139 1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.362 -5.047 1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.831 -4.314 0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.802 -4.006 1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.413 -3.621 3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.820 -2.534 3.345 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.180 -1.878 3.131 1.00 0.00 H new ATOM 426 N LYS A 24 4.840 1.048 0.425 1.00 0.00 N ATOM 427 CA LYS A 24 5.501 1.969 -0.454 1.00 0.00 C ATOM 428 C LYS A 24 6.713 2.565 0.219 1.00 0.00 C ATOM 429 O LYS A 24 7.792 2.640 -0.362 1.00 0.00 O ATOM 430 CB LYS A 24 4.488 3.034 -0.843 1.00 0.00 C ATOM 431 CG LYS A 24 4.117 2.974 -2.296 1.00 0.00 C ATOM 432 CD LYS A 24 2.717 2.420 -2.470 1.00 0.00 C ATOM 433 CE LYS A 24 2.589 1.627 -3.761 1.00 0.00 C ATOM 434 NZ LYS A 24 1.203 1.123 -3.971 1.00 0.00 N ATOM 0 H LYS A 24 3.926 1.372 0.741 1.00 0.00 H new ATOM 0 HA LYS A 24 5.862 1.463 -1.349 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.590 2.914 -0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.896 4.019 -0.616 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.176 3.971 -2.733 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.830 2.348 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.470 1.780 -1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.998 3.239 -2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.877 2.256 -4.603 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.281 0.786 -3.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.101 0.784 -4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.014 0.341 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.524 1.892 -3.799 1.00 0.00 H new ATOM 448 N THR A 25 6.517 2.954 1.458 1.00 0.00 N ATOM 449 CA THR A 25 7.569 3.525 2.265 1.00 0.00 C ATOM 450 C THR A 25 8.615 2.470 2.569 1.00 0.00 C ATOM 451 O THR A 25 9.813 2.712 2.453 1.00 0.00 O ATOM 452 CB THR A 25 6.990 4.076 3.564 1.00 0.00 C ATOM 453 OG1 THR A 25 8.020 4.386 4.487 1.00 0.00 O ATOM 454 CG2 THR A 25 6.038 3.113 4.241 1.00 0.00 C ATOM 0 H THR A 25 5.619 2.883 1.936 1.00 0.00 H new ATOM 0 HA THR A 25 8.037 4.341 1.714 1.00 0.00 H new ATOM 0 HB THR A 25 6.440 4.973 3.280 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.625 4.739 5.312 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.659 3.561 5.159 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.205 2.895 3.573 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.564 2.188 4.479 1.00 0.00 H new ATOM 462 N ARG A 26 8.158 1.280 2.936 1.00 0.00 N ATOM 463 CA ARG A 26 9.072 0.189 3.223 1.00 0.00 C ATOM 464 C ARG A 26 9.907 -0.100 1.993 1.00 0.00 C ATOM 465 O ARG A 26 11.103 -0.357 2.077 1.00 0.00 O ATOM 466 CB ARG A 26 8.278 -1.048 3.606 1.00 0.00 C ATOM 467 CG ARG A 26 7.662 -0.983 4.996 1.00 0.00 C ATOM 468 CD ARG A 26 8.623 -0.402 6.019 1.00 0.00 C ATOM 469 NE ARG A 26 9.882 -1.143 6.073 1.00 0.00 N ATOM 470 CZ ARG A 26 10.699 -1.144 7.124 1.00 0.00 C ATOM 471 NH1 ARG A 26 10.402 -0.438 8.208 1.00 0.00 N ATOM 472 NH2 ARG A 26 11.820 -1.851 7.090 1.00 0.00 N ATOM 0 H ARG A 26 7.170 1.049 3.040 1.00 0.00 H new ATOM 0 HA ARG A 26 9.727 0.466 4.049 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.484 -1.198 2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.932 -1.918 3.550 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.757 -0.376 4.963 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.363 -1.984 5.307 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.826 0.640 5.774 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.154 -0.412 7.003 1.00 0.00 H new ATOM 0 HE ARG A 26 10.151 -1.692 5.256 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.543 0.110 8.240 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.033 -0.444 9.009 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.056 -2.394 6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.447 -1.852 7.895 1.00 0.00 H new ATOM 486 N VAL A 27 9.246 -0.029 0.855 1.00 0.00 N ATOM 487 CA VAL A 27 9.861 -0.253 -0.430 1.00 0.00 C ATOM 488 C VAL A 27 10.652 0.981 -0.869 1.00 0.00 C ATOM 489 O VAL A 27 11.539 0.904 -1.716 1.00 0.00 O ATOM 490 CB VAL A 27 8.756 -0.543 -1.449 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.117 -0.018 -2.818 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.433 -2.027 -1.488 1.00 0.00 C ATOM 0 H VAL A 27 8.251 0.190 0.800 1.00 0.00 H new ATOM 0 HA VAL A 27 10.550 -1.095 -0.363 1.00 0.00 H new ATOM 0 HB VAL A 27 7.858 -0.015 -1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.311 -0.241 -3.517 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.265 1.061 -2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.036 -0.495 -3.160 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.645 -2.209 -2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.325 -2.586 -1.769 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.096 -2.352 -0.504 1.00 0.00 H new ATOM 502 N LEU A 28 10.315 2.111 -0.266 1.00 0.00 N ATOM 503 CA LEU A 28 10.950 3.371 -0.536 1.00 0.00 C ATOM 504 C LEU A 28 12.261 3.388 0.198 1.00 0.00 C ATOM 505 O LEU A 28 13.316 3.642 -0.373 1.00 0.00 O ATOM 506 CB LEU A 28 10.010 4.501 -0.077 1.00 0.00 C ATOM 507 CG LEU A 28 10.373 5.218 1.228 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.751 5.859 1.148 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.324 6.268 1.571 1.00 0.00 C ATOM 0 H LEU A 28 9.577 2.168 0.436 1.00 0.00 H new ATOM 0 HA LEU A 28 11.146 3.515 -1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.962 5.246 -0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.008 4.086 0.031 1.00 0.00 H new ATOM 0 HG LEU A 28 10.396 4.469 2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.975 6.358 2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.500 5.090 0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.766 6.589 0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.599 6.767 2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.268 7.003 0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.353 5.787 1.690 1.00 0.00 H new ATOM 521 N LYS A 29 12.167 3.060 1.468 1.00 0.00 N ATOM 522 CA LYS A 29 13.327 2.983 2.328 1.00 0.00 C ATOM 523 C LYS A 29 14.171 1.802 1.905 1.00 0.00 C ATOM 524 O LYS A 29 15.369 1.753 2.169 1.00 0.00 O ATOM 525 CB LYS A 29 12.925 2.890 3.808 1.00 0.00 C ATOM 526 CG LYS A 29 12.473 1.509 4.256 1.00 0.00 C ATOM 527 CD LYS A 29 13.649 0.656 4.702 1.00 0.00 C ATOM 528 CE LYS A 29 13.833 0.707 6.211 1.00 0.00 C ATOM 529 NZ LYS A 29 14.119 2.089 6.688 1.00 0.00 N ATOM 0 H LYS A 29 11.286 2.840 1.933 1.00 0.00 H new ATOM 0 HA LYS A 29 13.913 3.896 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.772 3.197 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.120 3.600 3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.761 1.606 5.076 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.951 1.012 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.491 -0.376 4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 29 14.558 1.003 4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.933 0.333 6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 29 14.651 0.046 6.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.322 2.069 7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.942 2.469 6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.293 2.695 6.511 1.00 0.00 H new ATOM 543 N ARG A 30 13.545 0.892 1.170 1.00 0.00 N ATOM 544 CA ARG A 30 14.233 -0.248 0.628 1.00 0.00 C ATOM 545 C ARG A 30 14.945 0.238 -0.606 1.00 0.00 C ATOM 546 O ARG A 30 16.052 -0.175 -0.921 1.00 0.00 O ATOM 547 CB ARG A 30 13.231 -1.360 0.292 1.00 0.00 C ATOM 548 CG ARG A 30 12.806 -1.425 -1.169 1.00 0.00 C ATOM 549 CD ARG A 30 13.006 -2.816 -1.750 1.00 0.00 C ATOM 550 NE ARG A 30 13.264 -2.777 -3.188 1.00 0.00 N ATOM 551 CZ ARG A 30 13.089 -3.818 -4.001 1.00 0.00 C ATOM 552 NH1 ARG A 30 12.658 -4.978 -3.523 1.00 0.00 N ATOM 553 NH2 ARG A 30 13.345 -3.696 -5.297 1.00 0.00 N ATOM 0 H ARG A 30 12.552 0.932 0.940 1.00 0.00 H new ATOM 0 HA ARG A 30 14.942 -0.669 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 30 13.669 -2.319 0.570 1.00 0.00 H new ATOM 0 HB3 ARG A 30 12.342 -1.225 0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.757 -1.141 -1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 30 13.381 -0.702 -1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.840 -3.303 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.120 -3.420 -1.557 1.00 0.00 H new ATOM 0 HE ARG A 30 13.597 -1.902 -3.593 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.458 -5.077 -2.528 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.526 -5.771 -4.151 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.675 -2.806 -5.670 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.211 -4.492 -5.920 1.00 0.00 H new ATOM 567 N TRP A 31 14.267 1.172 -1.262 1.00 0.00 N ATOM 568 CA TRP A 31 14.731 1.827 -2.427 1.00 0.00 C ATOM 569 C TRP A 31 15.907 2.689 -2.042 1.00 0.00 C ATOM 570 O TRP A 31 16.941 2.685 -2.699 1.00 0.00 O ATOM 571 CB TRP A 31 13.586 2.645 -2.956 1.00 0.00 C ATOM 572 CG TRP A 31 13.281 2.279 -4.315 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.367 1.420 -4.720 1.00 0.00 C ATOM 574 CD2 TRP A 31 13.951 2.735 -5.428 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.397 1.315 -6.079 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.384 2.138 -6.541 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.973 3.609 -5.548 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.828 2.401 -7.816 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.450 3.899 -6.814 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.869 3.292 -7.946 1.00 0.00 C ATOM 0 H TRP A 31 13.344 1.490 -0.965 1.00 0.00 H new ATOM 0 HA TRP A 31 15.060 1.133 -3.200 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.707 2.497 -2.329 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.837 3.705 -2.908 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.694 0.879 -4.071 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.790 0.726 -6.649 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.409 4.072 -4.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.379 1.929 -8.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.269 4.592 -6.935 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.246 3.530 -8.930 1.00 0.00 H new ATOM 591 N ARG A 32 15.752 3.380 -0.911 1.00 0.00 N ATOM 592 CA ARG A 32 16.796 4.199 -0.357 1.00 0.00 C ATOM 593 C ARG A 32 18.000 3.322 -0.088 1.00 0.00 C ATOM 594 O ARG A 32 19.134 3.624 -0.448 1.00 0.00 O ATOM 595 CB ARG A 32 16.266 4.730 0.944 1.00 0.00 C ATOM 596 CG ARG A 32 15.059 5.629 0.771 1.00 0.00 C ATOM 597 CD ARG A 32 15.462 6.992 0.278 1.00 0.00 C ATOM 598 NE ARG A 32 16.069 7.808 1.326 1.00 0.00 N ATOM 599 CZ ARG A 32 16.374 9.096 1.180 1.00 0.00 C ATOM 600 NH1 ARG A 32 16.133 9.716 0.031 1.00 0.00 N ATOM 601 NH2 ARG A 32 16.921 9.766 2.185 1.00 0.00 N ATOM 0 H ARG A 32 14.892 3.378 -0.363 1.00 0.00 H new ATOM 0 HA ARG A 32 17.085 5.009 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.999 3.893 1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.055 5.285 1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 32 14.363 5.176 0.066 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.534 5.724 1.721 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.166 6.883 -0.547 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.586 7.506 -0.117 1.00 0.00 H new ATOM 0 HE ARG A 32 16.271 7.365 2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 32 15.712 9.206 -0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 32 16.369 10.703 -0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 32 17.108 9.295 3.070 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.155 10.753 2.073 1.00 0.00 H new ATOM 615 N LEU A 33 17.679 2.215 0.550 1.00 0.00 N ATOM 616 CA LEU A 33 18.592 1.180 0.928 1.00 0.00 C ATOM 617 C LEU A 33 19.194 0.532 -0.281 1.00 0.00 C ATOM 618 O LEU A 33 20.384 0.229 -0.343 1.00 0.00 O ATOM 619 CB LEU A 33 17.737 0.179 1.670 1.00 0.00 C ATOM 620 CG LEU A 33 17.510 0.480 3.134 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.208 -0.534 4.027 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.953 1.895 3.453 1.00 0.00 C ATOM 0 H LEU A 33 16.719 2.012 0.829 1.00 0.00 H new ATOM 0 HA LEU A 33 19.419 1.563 1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.768 0.116 1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.202 -0.803 1.586 1.00 0.00 H new ATOM 0 HG LEU A 33 16.442 0.400 3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.023 -0.286 5.072 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.821 -1.531 3.816 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.280 -0.512 3.833 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.784 2.099 4.510 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.014 2.004 3.227 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.380 2.600 2.851 1.00 0.00 H new ATOM 634 N PHE A 34 18.333 0.347 -1.239 1.00 0.00 N ATOM 635 CA PHE A 34 18.693 -0.255 -2.501 1.00 0.00 C ATOM 636 C PHE A 34 19.460 0.732 -3.321 1.00 0.00 C ATOM 637 O PHE A 34 20.214 0.386 -4.229 1.00 0.00 O ATOM 638 CB PHE A 34 17.446 -0.703 -3.216 1.00 0.00 C ATOM 639 CG PHE A 34 17.232 -2.143 -3.049 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.544 -2.715 -1.849 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.755 -2.920 -4.074 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.386 -4.057 -1.652 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.590 -4.269 -3.898 1.00 0.00 C ATOM 644 CZ PHE A 34 16.906 -4.850 -2.681 1.00 0.00 C ATOM 0 H PHE A 34 17.350 0.611 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 34 19.325 -1.127 -2.334 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.585 -0.157 -2.830 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.525 -0.464 -4.277 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.920 -2.099 -1.046 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.509 -2.467 -5.023 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.634 -4.498 -0.698 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.214 -4.878 -4.707 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.779 -5.913 -2.536 1.00 0.00 H new ATOM 654 N SER A 35 19.270 1.971 -2.947 1.00 0.00 N ATOM 655 CA SER A 35 19.967 3.074 -3.618 1.00 0.00 C ATOM 656 C SER A 35 21.265 3.395 -2.887 1.00 0.00 C ATOM 657 O SER A 35 22.240 3.827 -3.500 1.00 0.00 O ATOM 658 CB SER A 35 19.107 4.339 -3.727 1.00 0.00 C ATOM 659 OG SER A 35 19.100 4.829 -5.057 1.00 0.00 O ATOM 0 H SER A 35 18.648 2.255 -2.190 1.00 0.00 H new ATOM 0 HA SER A 35 20.183 2.741 -4.633 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.087 4.120 -3.410 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.492 5.105 -3.054 1.00 0.00 H new ATOM 0 HG SER A 35 18.545 5.635 -5.106 1.00 0.00 H new ATOM 665 N LYS A 36 21.272 3.177 -1.576 1.00 0.00 N ATOM 666 CA LYS A 36 22.460 3.446 -0.773 1.00 0.00 C ATOM 667 C LYS A 36 23.448 2.287 -0.855 1.00 0.00 C ATOM 668 O LYS A 36 24.649 2.460 -0.652 1.00 0.00 O ATOM 669 CB LYS A 36 22.065 3.736 0.681 1.00 0.00 C ATOM 670 CG LYS A 36 22.101 2.529 1.613 1.00 0.00 C ATOM 671 CD LYS A 36 21.923 2.944 3.066 1.00 0.00 C ATOM 672 CE LYS A 36 20.659 3.767 3.265 1.00 0.00 C ATOM 673 NZ LYS A 36 20.901 5.219 3.048 1.00 0.00 N ATOM 0 H LYS A 36 20.475 2.818 -1.050 1.00 0.00 H new ATOM 0 HA LYS A 36 22.956 4.330 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.732 4.502 1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 36 21.058 4.154 0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.314 1.828 1.334 1.00 0.00 H new ATOM 0 HG3 LYS A 36 23.050 2.005 1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.882 2.055 3.696 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.789 3.523 3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.888 3.421 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.279 3.609 4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.596 5.751 3.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.915 5.381 2.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.361 5.541 2.219 1.00 0.00 H new ATOM 687 N HIS A 37 22.926 1.114 -1.162 1.00 0.00 N ATOM 688 CA HIS A 37 23.740 -0.087 -1.283 1.00 0.00 C ATOM 689 C HIS A 37 24.590 -0.039 -2.548 1.00 0.00 C ATOM 690 O HIS A 37 25.796 -0.286 -2.511 1.00 0.00 O ATOM 691 CB HIS A 37 22.846 -1.327 -1.300 1.00 0.00 C ATOM 692 CG HIS A 37 22.996 -2.187 -0.085 1.00 0.00 C ATOM 693 ND1 HIS A 37 23.368 -3.515 -0.140 1.00 0.00 N ATOM 694 CD2 HIS A 37 22.819 -1.903 1.227 1.00 0.00 C ATOM 695 CE1 HIS A 37 23.412 -4.009 1.084 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.083 -3.051 1.931 1.00 0.00 N ATOM 0 H HIS A 37 21.932 0.964 -1.334 1.00 0.00 H new ATOM 0 HA HIS A 37 24.406 -0.138 -0.422 1.00 0.00 H new ATOM 0 HB2 HIS A 37 21.806 -1.014 -1.388 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.076 -1.919 -2.186 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.525 -0.950 1.642 1.00 0.00 H new ATOM 0 HE1 HIS A 37 23.673 -5.023 1.347 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.033 -3.149 2.945 1.00 0.00 H new ATOM 705 N GLU A 38 23.949 0.278 -3.664 1.00 0.00 N ATOM 706 CA GLU A 38 24.640 0.361 -4.944 1.00 0.00 C ATOM 707 C GLU A 38 25.100 1.789 -5.223 1.00 0.00 C ATOM 708 O GLU A 38 24.474 2.727 -4.686 1.00 0.00 O ATOM 709 CB GLU A 38 23.730 -0.127 -6.075 1.00 0.00 C ATOM 710 CG GLU A 38 22.528 0.772 -6.325 1.00 0.00 C ATOM 711 CD GLU A 38 22.321 1.076 -7.796 1.00 0.00 C ATOM 712 OE1 GLU A 38 21.959 0.147 -8.549 1.00 0.00 O ATOM 713 OE2 GLU A 38 22.519 2.242 -8.195 1.00 0.00 O ATOM 714 OXT GLU A 38 26.081 1.957 -5.977 1.00 0.00 O ATOM 0 H GLU A 38 22.951 0.482 -3.710 1.00 0.00 H new ATOM 0 HA GLU A 38 25.519 -0.281 -4.895 1.00 0.00 H new ATOM 0 HB2 GLU A 38 24.314 -0.201 -6.992 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.378 -1.131 -5.839 1.00 0.00 H new ATOM 0 HG2 GLU A 38 21.633 0.294 -5.927 1.00 0.00 H new ATOM 0 HG3 GLU A 38 22.659 1.707 -5.780 1.00 0.00 H new