USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 356 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 Set 1.1: A 9 ASN : amide:sc= 0 X(o=-0.085,f=-0.36) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 154:sc= -0.085 (180deg=-0.356) USER MOD Single : A 1 ARG N :NH3+ 179:sc= -0.232 (180deg=-0.234) USER MOD Single : A 2 GLN : amide:sc= -0.0676 X(o=-0.068,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.000985 X(o=-0.00099,f=-0.093) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.0908 (180deg=-0.181) USER MOD Single : A 20 ASN : amide:sc= -0.657 K(o=-0.66,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= -0.285 K(o=-0.29,f=-1.7!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.0104 X(o=-0.01,f=-0.13) USER MOD Single : A 33 GLN :FLIP amide:sc= -1.28 F(o=-5.3!,f=-1.3) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.575 -19.550 0.791 1.00 0.00 N ATOM 2 CA ARG A 1 1.012 -18.220 0.643 1.00 0.00 C ATOM 3 C ARG A 1 2.097 -17.158 0.842 1.00 0.00 C ATOM 4 O ARG A 1 1.808 -15.963 0.843 1.00 0.00 O ATOM 5 CB ARG A 1 -0.114 -17.982 1.652 1.00 0.00 C ATOM 6 CG ARG A 1 -1.462 -18.430 1.083 1.00 0.00 C ATOM 7 CD ARG A 1 -1.863 -19.799 1.635 1.00 0.00 C ATOM 8 NE ARG A 1 -2.851 -20.438 0.736 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.738 -21.375 1.131 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.771 -21.791 2.415 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.575 -21.879 0.242 1.00 0.00 N ATOM 0 H1 ARG A 1 0.825 -20.260 0.670 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.311 -19.698 0.071 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.994 -19.646 1.738 1.00 0.00 H new ATOM 0 HA ARG A 1 0.604 -18.144 -0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.096 -18.527 2.572 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.158 -16.924 1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.228 -17.695 1.332 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.405 -18.475 -0.005 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.982 -20.434 1.731 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.286 -19.688 2.633 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.862 -20.152 -0.243 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.122 -21.396 3.096 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.445 -22.500 2.704 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.544 -21.559 -0.726 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.252 -22.588 0.524 1.00 0.00 H new ATOM 24 N GLN A 2 3.322 -17.634 1.006 1.00 0.00 N ATOM 25 CA GLN A 2 4.451 -16.742 1.206 1.00 0.00 C ATOM 26 C GLN A 2 5.593 -17.111 0.257 1.00 0.00 C ATOM 27 O GLN A 2 6.737 -17.259 0.683 1.00 0.00 O ATOM 28 CB GLN A 2 4.919 -16.767 2.662 1.00 0.00 C ATOM 29 CG GLN A 2 3.737 -16.956 3.615 1.00 0.00 C ATOM 30 CD GLN A 2 3.928 -16.138 4.894 1.00 0.00 C ATOM 31 OE1 GLN A 2 4.102 -16.668 5.979 1.00 0.00 O ATOM 32 NE2 GLN A 2 3.887 -14.822 4.706 1.00 0.00 N ATOM 0 H GLN A 2 3.558 -18.626 1.004 1.00 0.00 H new ATOM 0 HA GLN A 2 4.130 -15.725 0.980 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.637 -17.575 2.803 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.436 -15.837 2.898 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.814 -16.654 3.120 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.633 -18.012 3.866 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.738 -14.445 3.770 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.005 -14.190 5.498 1.00 0.00 H new ATOM 41 N ILE A 3 5.243 -17.247 -1.014 1.00 0.00 N ATOM 42 CA ILE A 3 6.224 -17.595 -2.028 1.00 0.00 C ATOM 43 C ILE A 3 6.684 -16.324 -2.743 1.00 0.00 C ATOM 44 O ILE A 3 7.458 -16.390 -3.698 1.00 0.00 O ATOM 45 CB ILE A 3 5.664 -18.663 -2.970 1.00 0.00 C ATOM 46 CG1 ILE A 3 4.402 -19.302 -2.388 1.00 0.00 C ATOM 47 CG2 ILE A 3 6.731 -19.706 -3.310 1.00 0.00 C ATOM 48 CD1 ILE A 3 3.156 -18.499 -2.767 1.00 0.00 C ATOM 0 H ILE A 3 4.293 -17.122 -1.365 1.00 0.00 H new ATOM 0 HA ILE A 3 7.107 -18.040 -1.568 1.00 0.00 H new ATOM 0 HB ILE A 3 5.377 -18.179 -3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 3 4.306 -20.324 -2.754 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.486 -19.359 -1.303 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.308 -20.454 -3.981 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.575 -19.218 -3.797 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.071 -20.190 -2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.273 -18.975 -2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.245 -17.484 -2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.061 -18.465 -3.852 1.00 0.00 H new ATOM 60 N LYS A 4 6.190 -15.196 -2.254 1.00 0.00 N ATOM 61 CA LYS A 4 6.542 -13.911 -2.835 1.00 0.00 C ATOM 62 C LYS A 4 7.166 -13.023 -1.757 1.00 0.00 C ATOM 63 O LYS A 4 7.092 -11.797 -1.838 1.00 0.00 O ATOM 64 CB LYS A 4 5.327 -13.284 -3.523 1.00 0.00 C ATOM 65 CG LYS A 4 4.419 -14.360 -4.121 1.00 0.00 C ATOM 66 CD LYS A 4 5.076 -15.021 -5.333 1.00 0.00 C ATOM 67 CE LYS A 4 4.232 -16.189 -5.847 1.00 0.00 C ATOM 68 NZ LYS A 4 5.068 -17.130 -6.626 1.00 0.00 N ATOM 0 H LYS A 4 5.549 -15.145 -1.462 1.00 0.00 H new ATOM 0 HA LYS A 4 7.291 -14.038 -3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.765 -12.688 -2.804 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.660 -12.606 -4.309 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.198 -15.115 -3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.468 -13.916 -4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.206 -14.285 -6.127 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.070 -15.378 -5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.773 -16.711 -5.007 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.421 -15.813 -6.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.479 -17.917 -6.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.486 -16.633 -7.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.827 -17.503 -6.021 1.00 0.00 H new ATOM 81 N ILE A 5 7.765 -13.674 -0.772 1.00 0.00 N ATOM 82 CA ILE A 5 8.400 -12.958 0.322 1.00 0.00 C ATOM 83 C ILE A 5 9.615 -12.195 -0.212 1.00 0.00 C ATOM 84 O ILE A 5 10.198 -11.376 0.495 1.00 0.00 O ATOM 85 CB ILE A 5 8.731 -13.915 1.468 1.00 0.00 C ATOM 86 CG1 ILE A 5 7.477 -14.644 1.953 1.00 0.00 C ATOM 87 CG2 ILE A 5 9.444 -13.182 2.606 1.00 0.00 C ATOM 88 CD1 ILE A 5 7.827 -15.698 3.005 1.00 0.00 C ATOM 0 H ILE A 5 7.825 -14.690 -0.708 1.00 0.00 H new ATOM 0 HA ILE A 5 7.717 -12.219 0.742 1.00 0.00 H new ATOM 0 HB ILE A 5 9.419 -14.673 1.092 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.774 -13.925 2.374 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.979 -15.120 1.108 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.668 -13.885 3.408 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.372 -12.748 2.234 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.800 -12.389 2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.917 -16.201 3.333 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.511 -16.429 2.574 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.303 -15.216 3.859 1.00 0.00 H new ATOM 100 N TRP A 6 9.960 -12.493 -1.456 1.00 0.00 N ATOM 101 CA TRP A 6 11.095 -11.845 -2.094 1.00 0.00 C ATOM 102 C TRP A 6 10.624 -11.279 -3.435 1.00 0.00 C ATOM 103 O TRP A 6 10.921 -10.133 -3.767 1.00 0.00 O ATOM 104 CB TRP A 6 12.272 -12.813 -2.232 1.00 0.00 C ATOM 105 CG TRP A 6 12.551 -13.637 -0.974 1.00 0.00 C ATOM 106 CD1 TRP A 6 12.692 -14.966 -0.873 1.00 0.00 C ATOM 107 CD2 TRP A 6 12.720 -13.130 0.366 1.00 0.00 C ATOM 108 NE1 TRP A 6 12.938 -15.351 0.430 1.00 0.00 N ATOM 109 CE2 TRP A 6 12.956 -14.198 1.207 1.00 0.00 C ATOM 110 CE3 TRP A 6 12.675 -11.811 0.853 1.00 0.00 C ATOM 111 CZ2 TRP A 6 13.164 -14.059 2.585 1.00 0.00 C ATOM 112 CZ3 TRP A 6 12.886 -11.689 2.231 1.00 0.00 C ATOM 113 CH2 TRP A 6 13.124 -12.754 3.091 1.00 0.00 C ATOM 0 H TRP A 6 9.474 -13.174 -2.040 1.00 0.00 H new ATOM 0 HA TRP A 6 11.465 -11.023 -1.481 1.00 0.00 H new ATOM 0 HB2 TRP A 6 12.076 -13.492 -3.062 1.00 0.00 H new ATOM 0 HB3 TRP A 6 13.167 -12.246 -2.489 1.00 0.00 H new ATOM 0 HD1 TRP A 6 12.622 -15.650 -1.706 1.00 0.00 H new ATOM 0 HE1 TRP A 6 13.080 -16.305 0.761 1.00 0.00 H new ATOM 0 HE3 TRP A 6 12.492 -10.960 0.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 13.345 -14.912 3.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 12.862 -10.697 2.656 1.00 0.00 H new ATOM 0 HH2 TRP A 6 13.277 -12.576 4.145 1.00 0.00 H new ATOM 124 N PHE A 7 9.899 -12.110 -4.169 1.00 0.00 N ATOM 125 CA PHE A 7 9.385 -11.707 -5.467 1.00 0.00 C ATOM 126 C PHE A 7 8.380 -10.561 -5.327 1.00 0.00 C ATOM 127 O PHE A 7 7.966 -9.969 -6.323 1.00 0.00 O ATOM 128 CB PHE A 7 8.675 -12.923 -6.065 1.00 0.00 C ATOM 129 CG PHE A 7 9.589 -13.839 -6.880 1.00 0.00 C ATOM 130 CD1 PHE A 7 10.576 -14.541 -6.261 1.00 0.00 C ATOM 131 CD2 PHE A 7 9.414 -13.953 -8.224 1.00 0.00 C ATOM 132 CE1 PHE A 7 11.425 -15.391 -7.017 1.00 0.00 C ATOM 133 CE2 PHE A 7 10.263 -14.804 -8.981 1.00 0.00 C ATOM 134 CZ PHE A 7 11.250 -15.505 -8.362 1.00 0.00 C ATOM 0 H PHE A 7 9.655 -13.060 -3.890 1.00 0.00 H new ATOM 0 HA PHE A 7 10.203 -11.362 -6.100 1.00 0.00 H new ATOM 0 HB2 PHE A 7 8.225 -13.501 -5.258 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.861 -12.578 -6.703 1.00 0.00 H new ATOM 0 HD1 PHE A 7 10.714 -14.452 -5.194 1.00 0.00 H new ATOM 0 HD2 PHE A 7 8.630 -13.397 -8.716 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.209 -15.947 -6.525 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.124 -14.894 -10.048 1.00 0.00 H new ATOM 0 HZ PHE A 7 11.895 -16.152 -8.938 1.00 0.00 H new ATOM 144 N GLN A 8 8.017 -10.284 -4.083 1.00 0.00 N ATOM 145 CA GLN A 8 7.068 -9.221 -3.800 1.00 0.00 C ATOM 146 C GLN A 8 7.665 -8.230 -2.799 1.00 0.00 C ATOM 147 O GLN A 8 6.936 -7.596 -2.037 1.00 0.00 O ATOM 148 CB GLN A 8 5.744 -9.789 -3.287 1.00 0.00 C ATOM 149 CG GLN A 8 4.567 -9.273 -4.116 1.00 0.00 C ATOM 150 CD GLN A 8 3.357 -10.201 -3.989 1.00 0.00 C ATOM 151 OE1 GLN A 8 3.031 -10.696 -2.922 1.00 0.00 O ATOM 152 NE2 GLN A 8 2.713 -10.410 -5.133 1.00 0.00 N ATOM 0 H GLN A 8 8.363 -10.777 -3.260 1.00 0.00 H new ATOM 0 HA GLN A 8 6.860 -8.689 -4.729 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.772 -10.878 -3.327 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.606 -9.512 -2.242 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.297 -8.270 -3.785 1.00 0.00 H new ATOM 0 HG3 GLN A 8 4.861 -9.195 -5.163 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.039 -9.964 -5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.893 -11.016 -5.153 1.00 0.00 H new ATOM 161 N ASN A 9 8.986 -8.127 -2.832 1.00 0.00 N ATOM 162 CA ASN A 9 9.688 -7.224 -1.937 1.00 0.00 C ATOM 163 C ASN A 9 10.654 -6.358 -2.748 1.00 0.00 C ATOM 164 O ASN A 9 11.860 -6.596 -2.745 1.00 0.00 O ATOM 165 CB ASN A 9 10.506 -8.000 -0.903 1.00 0.00 C ATOM 166 CG ASN A 9 9.800 -8.014 0.455 1.00 0.00 C ATOM 167 OD1 ASN A 9 10.243 -7.413 1.420 1.00 0.00 O ATOM 168 ND2 ASN A 9 8.681 -8.732 0.476 1.00 0.00 N ATOM 0 H ASN A 9 9.588 -8.654 -3.465 1.00 0.00 H new ATOM 0 HA ASN A 9 8.945 -6.612 -1.425 1.00 0.00 H new ATOM 0 HB2 ASN A 9 10.659 -9.023 -1.248 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.492 -7.547 -0.800 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.137 -8.804 1.336 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.366 -9.211 -0.368 1.00 0.00 H new ATOM 175 N ARG A 10 10.086 -5.369 -3.424 1.00 0.00 N ATOM 176 CA ARG A 10 10.881 -4.466 -4.238 1.00 0.00 C ATOM 177 C ARG A 10 10.129 -3.153 -4.463 1.00 0.00 C ATOM 178 O ARG A 10 10.720 -2.076 -4.411 1.00 0.00 O ATOM 179 CB ARG A 10 11.214 -5.094 -5.592 1.00 0.00 C ATOM 180 CG ARG A 10 9.940 -5.457 -6.357 1.00 0.00 C ATOM 181 CD ARG A 10 9.217 -6.629 -5.689 1.00 0.00 C ATOM 182 NE ARG A 10 7.918 -6.176 -5.140 1.00 0.00 N ATOM 183 CZ ARG A 10 6.932 -5.630 -5.882 1.00 0.00 C ATOM 184 NH1 ARG A 10 7.089 -5.463 -7.214 1.00 0.00 N ATOM 185 NH2 ARG A 10 5.814 -5.260 -5.288 1.00 0.00 N ATOM 0 H ARG A 10 9.085 -5.174 -3.424 1.00 0.00 H new ATOM 0 HA ARG A 10 11.810 -4.269 -3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.811 -4.399 -6.182 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.820 -5.988 -5.443 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.278 -4.592 -6.399 1.00 0.00 H new ATOM 0 HG3 ARG A 10 10.190 -5.717 -7.385 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.057 -7.428 -6.413 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.835 -7.041 -4.891 1.00 0.00 H new ATOM 0 HE ARG A 10 7.759 -6.284 -4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.957 -5.750 -7.665 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.339 -5.050 -7.768 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.704 -5.388 -4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.059 -4.846 -5.835 1.00 0.00 H new ATOM 198 N ARG A 11 8.833 -3.285 -4.710 1.00 0.00 N ATOM 199 CA ARG A 11 7.993 -2.123 -4.944 1.00 0.00 C ATOM 200 C ARG A 11 8.746 -1.083 -5.776 1.00 0.00 C ATOM 201 O ARG A 11 9.201 -0.070 -5.247 1.00 0.00 O ATOM 202 CB ARG A 11 7.552 -1.488 -3.624 1.00 0.00 C ATOM 203 CG ARG A 11 6.115 -0.972 -3.717 1.00 0.00 C ATOM 204 CD ARG A 11 6.019 0.213 -4.680 1.00 0.00 C ATOM 205 NE ARG A 11 5.134 -0.129 -5.817 1.00 0.00 N ATOM 206 CZ ARG A 11 3.795 0.034 -5.809 1.00 0.00 C ATOM 207 NH1 ARG A 11 3.171 0.537 -4.721 1.00 0.00 N ATOM 208 NH2 ARG A 11 3.103 -0.306 -6.881 1.00 0.00 N ATOM 0 H ARG A 11 8.345 -4.180 -4.753 1.00 0.00 H new ATOM 0 HA ARG A 11 7.109 -2.457 -5.487 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.628 -2.221 -2.821 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.222 -0.666 -3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.458 -1.774 -4.055 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.768 -0.671 -2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.631 1.087 -4.157 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.011 0.475 -5.047 1.00 0.00 H new ATOM 0 HE ARG A 11 5.564 -0.512 -6.659 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.713 0.797 -3.897 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.158 0.657 -4.724 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.582 -0.685 -7.698 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.090 -0.189 -6.892 1.00 0.00 H new ATOM 221 N MET A 12 8.853 -1.369 -7.066 1.00 0.00 N ATOM 222 CA MET A 12 9.543 -0.470 -7.977 1.00 0.00 C ATOM 223 C MET A 12 10.913 -0.074 -7.422 1.00 0.00 C ATOM 224 O MET A 12 11.529 0.877 -7.902 1.00 0.00 O ATOM 225 CB MET A 12 8.697 0.786 -8.192 1.00 0.00 C ATOM 226 CG MET A 12 7.686 0.578 -9.322 1.00 0.00 C ATOM 227 SD MET A 12 8.539 0.391 -10.879 1.00 0.00 S ATOM 228 CE MET A 12 7.231 -0.313 -11.867 1.00 0.00 C ATOM 0 H MET A 12 8.474 -2.210 -7.502 1.00 0.00 H new ATOM 0 HA MET A 12 9.691 -0.986 -8.926 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.172 1.037 -7.271 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.345 1.629 -8.430 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.081 -0.306 -9.121 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.004 1.427 -9.371 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.596 -0.494 -12.878 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.907 -1.255 -11.424 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.390 0.379 -11.904 1.00 0.00 H new ATOM 238 N LYS A 13 11.351 -0.824 -6.421 1.00 0.00 N ATOM 239 CA LYS A 13 12.636 -0.562 -5.797 1.00 0.00 C ATOM 240 C LYS A 13 12.415 0.166 -4.469 1.00 0.00 C ATOM 241 O LYS A 13 13.364 0.405 -3.724 1.00 0.00 O ATOM 242 CB LYS A 13 13.558 0.185 -6.763 1.00 0.00 C ATOM 243 CG LYS A 13 15.026 0.006 -6.370 1.00 0.00 C ATOM 244 CD LYS A 13 15.890 -0.290 -7.596 1.00 0.00 C ATOM 245 CE LYS A 13 16.940 -1.359 -7.284 1.00 0.00 C ATOM 246 NZ LYS A 13 16.773 -2.527 -8.176 1.00 0.00 N ATOM 0 H LYS A 13 10.838 -1.613 -6.027 1.00 0.00 H new ATOM 0 HA LYS A 13 13.145 -1.498 -5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.402 -0.182 -7.777 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.305 1.245 -6.766 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.386 0.908 -5.876 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.117 -0.809 -5.651 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.258 -0.626 -8.418 1.00 0.00 H new ATOM 0 HD3 LYS A 13 16.384 0.624 -7.926 1.00 0.00 H new ATOM 0 HE2 LYS A 13 17.939 -0.941 -7.406 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.850 -1.673 -6.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.494 -3.242 -7.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.826 -2.935 -8.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.882 -2.226 -9.166 1.00 0.00 H new ATOM 259 N TRP A 14 11.159 0.498 -4.215 1.00 0.00 N ATOM 260 CA TRP A 14 10.802 1.193 -2.990 1.00 0.00 C ATOM 261 C TRP A 14 10.830 0.179 -1.845 1.00 0.00 C ATOM 262 O TRP A 14 11.188 0.521 -0.718 1.00 0.00 O ATOM 263 CB TRP A 14 9.450 1.895 -3.133 1.00 0.00 C ATOM 264 CG TRP A 14 9.169 2.426 -4.541 1.00 0.00 C ATOM 265 CD1 TRP A 14 7.980 2.627 -5.124 1.00 0.00 C ATOM 266 CD2 TRP A 14 10.151 2.817 -5.524 1.00 0.00 C ATOM 267 NE1 TRP A 14 8.123 3.117 -6.407 1.00 0.00 N ATOM 268 CE2 TRP A 14 9.485 3.236 -6.657 1.00 0.00 C ATOM 269 CE3 TRP A 14 11.555 2.816 -5.458 1.00 0.00 C ATOM 270 CZ2 TRP A 14 10.141 3.686 -7.809 1.00 0.00 C ATOM 271 CZ3 TRP A 14 12.195 3.268 -6.617 1.00 0.00 C ATOM 272 CH2 TRP A 14 11.540 3.693 -7.766 1.00 0.00 C ATOM 0 H TRP A 14 10.375 0.299 -4.836 1.00 0.00 H new ATOM 0 HA TRP A 14 11.520 1.984 -2.772 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.659 1.198 -2.854 1.00 0.00 H new ATOM 0 HB3 TRP A 14 9.407 2.725 -2.428 1.00 0.00 H new ATOM 0 HD1 TRP A 14 7.029 2.431 -4.650 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.368 3.349 -7.052 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.097 2.492 -4.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.597 4.010 -8.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.275 3.288 -6.619 1.00 0.00 H new ATOM 0 HH2 TRP A 14 12.108 4.027 -8.622 1.00 0.00 H new ATOM 283 N LYS A 15 10.451 -1.047 -2.173 1.00 0.00 N ATOM 284 CA LYS A 15 10.429 -2.113 -1.186 1.00 0.00 C ATOM 285 C LYS A 15 9.974 -1.546 0.161 1.00 0.00 C ATOM 286 O LYS A 15 10.798 -1.114 0.967 1.00 0.00 O ATOM 287 CB LYS A 15 11.784 -2.819 -1.128 1.00 0.00 C ATOM 288 CG LYS A 15 11.683 -4.141 -0.366 1.00 0.00 C ATOM 289 CD LYS A 15 13.023 -4.880 -0.368 1.00 0.00 C ATOM 290 CE LYS A 15 13.784 -4.638 0.938 1.00 0.00 C ATOM 291 NZ LYS A 15 13.099 -5.303 2.068 1.00 0.00 N ATOM 0 H LYS A 15 10.157 -1.326 -3.109 1.00 0.00 H new ATOM 0 HA LYS A 15 9.708 -2.879 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 15 12.144 -3.005 -2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.515 -2.171 -0.644 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.371 -3.950 0.661 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.917 -4.769 -0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.853 -5.948 -0.502 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.626 -4.545 -1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.802 -5.017 0.848 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.858 -3.568 1.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.790 -5.518 2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.363 -4.673 2.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.661 -6.186 1.737 1.00 0.00 H new ATOM 304 N LYS A 16 8.664 -1.564 0.363 1.00 0.00 N ATOM 305 CA LYS A 16 8.090 -1.056 1.598 1.00 0.00 C ATOM 306 C LYS A 16 6.614 -0.725 1.370 1.00 0.00 C ATOM 307 O LYS A 16 5.820 -0.736 2.311 1.00 0.00 O ATOM 308 CB LYS A 16 8.912 0.122 2.126 1.00 0.00 C ATOM 309 CG LYS A 16 8.049 1.050 2.984 1.00 0.00 C ATOM 310 CD LYS A 16 7.246 2.016 2.109 1.00 0.00 C ATOM 311 CE LYS A 16 7.148 3.395 2.764 1.00 0.00 C ATOM 312 NZ LYS A 16 6.272 4.285 1.969 1.00 0.00 N ATOM 0 H LYS A 16 7.984 -1.922 -0.308 1.00 0.00 H new ATOM 0 HA LYS A 16 8.129 -1.816 2.378 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.750 -0.250 2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.333 0.680 1.290 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.369 0.457 3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.684 1.614 3.667 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.720 2.106 1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.246 1.616 1.943 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.754 3.297 3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.142 3.835 2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.983 5.097 2.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.789 4.624 1.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.428 3.759 1.664 1.00 0.00 H new ATOM 325 N ARG A 17 6.291 -0.439 0.118 1.00 0.00 N ATOM 326 CA ARG A 17 4.924 -0.105 -0.245 1.00 0.00 C ATOM 327 C ARG A 17 4.218 -1.327 -0.834 1.00 0.00 C ATOM 328 O ARG A 17 3.098 -1.223 -1.331 1.00 0.00 O ATOM 329 CB ARG A 17 4.887 1.037 -1.262 1.00 0.00 C ATOM 330 CG ARG A 17 4.609 2.375 -0.575 1.00 0.00 C ATOM 331 CD ARG A 17 3.858 3.326 -1.510 1.00 0.00 C ATOM 332 NE ARG A 17 4.822 4.102 -2.321 1.00 0.00 N ATOM 333 CZ ARG A 17 5.500 5.178 -1.867 1.00 0.00 C ATOM 334 NH1 ARG A 17 5.327 5.613 -0.600 1.00 0.00 N ATOM 335 NH2 ARG A 17 6.337 5.796 -2.680 1.00 0.00 N ATOM 0 H ARG A 17 6.952 -0.432 -0.658 1.00 0.00 H new ATOM 0 HA ARG A 17 4.409 0.215 0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.838 1.087 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.116 0.840 -2.007 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.022 2.209 0.328 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.549 2.831 -0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.194 2.759 -2.163 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.232 4.002 -0.928 1.00 0.00 H new ATOM 0 HE ARG A 17 4.985 3.806 -3.283 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.680 5.128 0.022 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.843 6.427 -0.265 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.463 5.459 -3.634 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.857 6.610 -2.354 1.00 0.00 H new ATOM 348 N VAL A 18 4.902 -2.460 -0.759 1.00 0.00 N ATOM 349 CA VAL A 18 4.354 -3.701 -1.279 1.00 0.00 C ATOM 350 C VAL A 18 2.987 -3.957 -0.640 1.00 0.00 C ATOM 351 O VAL A 18 1.980 -4.058 -1.339 1.00 0.00 O ATOM 352 CB VAL A 18 5.344 -4.846 -1.053 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.747 -6.183 -1.498 1.00 0.00 C ATOM 354 CG2 VAL A 18 6.670 -4.572 -1.765 1.00 0.00 C ATOM 0 H VAL A 18 5.831 -2.544 -0.346 1.00 0.00 H new ATOM 0 HA VAL A 18 4.201 -3.630 -2.356 1.00 0.00 H new ATOM 0 HB VAL A 18 5.545 -4.909 0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.471 -6.980 -1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.842 -6.386 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.502 -6.137 -2.559 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.356 -5.401 -1.588 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.494 -4.469 -2.836 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.107 -3.651 -1.379 1.00 0.00 H new ATOM 364 N PHE A 19 2.997 -4.057 0.681 1.00 0.00 N ATOM 365 CA PHE A 19 1.771 -4.300 1.421 1.00 0.00 C ATOM 366 C PHE A 19 0.669 -3.328 0.993 1.00 0.00 C ATOM 367 O PHE A 19 -0.514 -3.592 1.204 1.00 0.00 O ATOM 368 CB PHE A 19 2.088 -4.069 2.901 1.00 0.00 C ATOM 369 CG PHE A 19 3.358 -4.776 3.381 1.00 0.00 C ATOM 370 CD1 PHE A 19 3.331 -6.105 3.666 1.00 0.00 C ATOM 371 CD2 PHE A 19 4.514 -4.073 3.522 1.00 0.00 C ATOM 372 CE1 PHE A 19 4.510 -6.759 4.112 1.00 0.00 C ATOM 373 CE2 PHE A 19 5.694 -4.727 3.967 1.00 0.00 C ATOM 374 CZ PHE A 19 5.666 -6.057 4.252 1.00 0.00 C ATOM 0 H PHE A 19 3.834 -3.974 1.258 1.00 0.00 H new ATOM 0 HA PHE A 19 1.419 -5.314 1.232 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.191 -2.998 3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.245 -4.411 3.501 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.413 -6.663 3.553 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.535 -3.017 3.296 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.488 -7.814 4.340 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.612 -4.169 4.079 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.563 -6.556 4.590 1.00 0.00 H new ATOM 384 N ASN A 20 1.097 -2.223 0.398 1.00 0.00 N ATOM 385 CA ASN A 20 0.161 -1.211 -0.063 1.00 0.00 C ATOM 386 C ASN A 20 -0.648 -1.767 -1.235 1.00 0.00 C ATOM 387 O ASN A 20 -1.874 -1.850 -1.164 1.00 0.00 O ATOM 388 CB ASN A 20 0.898 0.039 -0.548 1.00 0.00 C ATOM 389 CG ASN A 20 0.008 1.278 -0.436 1.00 0.00 C ATOM 390 OD1 ASN A 20 -1.157 1.207 -0.080 1.00 0.00 O ATOM 391 ND2 ASN A 20 0.619 2.414 -0.758 1.00 0.00 N ATOM 0 H ASN A 20 2.079 -2.007 0.225 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.488 -0.947 0.772 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.804 0.183 0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.210 -0.097 -1.584 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.110 3.297 -0.715 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.597 2.403 -1.048 1.00 0.00 H new ATOM 398 N ASP A 21 0.068 -2.134 -2.288 1.00 0.00 N ATOM 399 CA ASP A 21 -0.568 -2.680 -3.474 1.00 0.00 C ATOM 400 C ASP A 21 -1.457 -3.861 -3.073 1.00 0.00 C ATOM 401 O ASP A 21 -2.445 -4.155 -3.745 1.00 0.00 O ATOM 402 CB ASP A 21 0.472 -3.189 -4.473 1.00 0.00 C ATOM 403 CG ASP A 21 1.504 -4.159 -3.895 1.00 0.00 C ATOM 404 OD1 ASP A 21 1.150 -5.184 -3.294 1.00 0.00 O ATOM 405 OD2 ASP A 21 2.734 -3.822 -4.084 1.00 0.00 O ATOM 0 H ASP A 21 1.084 -2.064 -2.344 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.154 -1.886 -3.938 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.047 -3.682 -5.295 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.997 -2.333 -4.895 1.00 0.00 H new ATOM 411 N ALA A 22 -1.072 -4.504 -1.981 1.00 0.00 N ATOM 412 CA ALA A 22 -1.821 -5.646 -1.484 1.00 0.00 C ATOM 413 C ALA A 22 -3.230 -5.196 -1.095 1.00 0.00 C ATOM 414 O ALA A 22 -4.130 -6.021 -0.946 1.00 0.00 O ATOM 415 CB ALA A 22 -1.068 -6.280 -0.313 1.00 0.00 C ATOM 0 H ALA A 22 -0.252 -4.257 -1.427 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.920 -6.407 -2.259 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.630 -7.136 0.060 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.084 -6.609 -0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.953 -5.547 0.485 1.00 0.00 H new ATOM 421 N ARG A 23 -3.378 -3.888 -0.942 1.00 0.00 N ATOM 422 CA ARG A 23 -4.663 -3.319 -0.573 1.00 0.00 C ATOM 423 C ARG A 23 -5.444 -2.916 -1.826 1.00 0.00 C ATOM 424 O ARG A 23 -5.918 -1.785 -1.929 1.00 0.00 O ATOM 425 CB ARG A 23 -4.485 -2.093 0.325 1.00 0.00 C ATOM 426 CG ARG A 23 -5.487 -2.110 1.481 1.00 0.00 C ATOM 427 CD ARG A 23 -4.806 -1.749 2.803 1.00 0.00 C ATOM 428 NE ARG A 23 -5.147 -2.751 3.837 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.452 -2.922 4.983 1.00 0.00 C ATOM 430 NH1 ARG A 23 -3.372 -2.157 5.250 1.00 0.00 N ATOM 431 NH2 ARG A 23 -4.846 -3.848 5.837 1.00 0.00 N ATOM 0 H ARG A 23 -2.630 -3.206 -1.067 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.218 -4.080 -0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.469 -2.071 0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.618 -1.185 -0.263 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.293 -1.405 1.279 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.940 -3.098 1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.725 -1.709 2.666 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.123 -0.758 3.127 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.957 -3.350 3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.075 -1.444 4.584 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.853 -2.293 6.118 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.663 -4.421 5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.333 -3.991 6.707 1.00 0.00 H new ATOM 444 N ASP A 24 -5.553 -3.861 -2.746 1.00 0.00 N ATOM 445 CA ASP A 24 -6.268 -3.620 -3.987 1.00 0.00 C ATOM 446 C ASP A 24 -7.184 -4.808 -4.284 1.00 0.00 C ATOM 447 O ASP A 24 -8.392 -4.735 -4.064 1.00 0.00 O ATOM 448 CB ASP A 24 -5.298 -3.466 -5.161 1.00 0.00 C ATOM 449 CG ASP A 24 -5.186 -2.049 -5.726 1.00 0.00 C ATOM 450 OD1 ASP A 24 -4.250 -1.303 -5.401 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.125 -1.713 -6.546 1.00 0.00 O ATOM 0 H ASP A 24 -5.158 -4.797 -2.657 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.843 -2.701 -3.871 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.309 -3.792 -4.840 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.611 -4.136 -5.961 1.00 0.00 H new ATOM 457 N ILE A 25 -6.574 -5.876 -4.779 1.00 0.00 N ATOM 458 CA ILE A 25 -7.320 -7.078 -5.108 1.00 0.00 C ATOM 459 C ILE A 25 -6.369 -8.114 -5.710 1.00 0.00 C ATOM 460 O ILE A 25 -6.727 -8.816 -6.655 1.00 0.00 O ATOM 461 CB ILE A 25 -8.512 -6.741 -6.007 1.00 0.00 C ATOM 462 CG1 ILE A 25 -8.185 -5.565 -6.931 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.770 -6.486 -5.177 1.00 0.00 C ATOM 464 CD1 ILE A 25 -6.875 -5.806 -7.682 1.00 0.00 C ATOM 0 H ILE A 25 -5.572 -5.933 -4.960 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.746 -7.520 -4.207 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.716 -7.603 -6.642 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -8.996 -5.422 -7.645 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.110 -4.648 -6.346 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.602 -6.249 -5.840 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.011 -7.377 -4.598 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.596 -5.650 -4.500 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.666 -4.956 -8.331 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.062 -5.924 -6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.962 -6.710 -8.285 1.00 0.00 H new ATOM 476 N ILE A 26 -5.176 -8.178 -5.138 1.00 0.00 N ATOM 477 CA ILE A 26 -4.171 -9.117 -5.606 1.00 0.00 C ATOM 478 C ILE A 26 -3.596 -9.881 -4.410 1.00 0.00 C ATOM 479 O ILE A 26 -3.307 -11.072 -4.512 1.00 0.00 O ATOM 480 CB ILE A 26 -3.111 -8.395 -6.441 1.00 0.00 C ATOM 481 CG1 ILE A 26 -2.825 -7.002 -5.878 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.517 -8.345 -7.915 1.00 0.00 C ATOM 483 CD1 ILE A 26 -1.679 -7.045 -4.864 1.00 0.00 C ATOM 0 H ILE A 26 -4.883 -7.595 -4.354 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.620 -9.855 -6.271 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.183 -8.963 -6.381 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.570 -6.322 -6.691 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.722 -6.607 -5.402 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.747 -7.827 -8.487 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.631 -9.360 -8.296 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.463 -7.812 -8.014 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.496 -6.042 -4.479 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.947 -7.707 -4.040 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.777 -7.417 -5.350 1.00 0.00 H new ATOM 495 N GLN A 27 -3.447 -9.162 -3.307 1.00 0.00 N ATOM 496 CA GLN A 27 -2.912 -9.758 -2.094 1.00 0.00 C ATOM 497 C GLN A 27 -3.570 -11.115 -1.834 1.00 0.00 C ATOM 498 O GLN A 27 -3.051 -11.923 -1.065 1.00 0.00 O ATOM 499 CB GLN A 27 -3.095 -8.822 -0.898 1.00 0.00 C ATOM 500 CG GLN A 27 -2.287 -9.308 0.307 1.00 0.00 C ATOM 501 CD GLN A 27 -3.195 -9.551 1.514 1.00 0.00 C ATOM 502 OE1 GLN A 27 -4.290 -9.021 1.616 1.00 0.00 O ATOM 503 NE2 GLN A 27 -2.682 -10.379 2.420 1.00 0.00 N ATOM 0 H GLN A 27 -3.687 -8.174 -3.228 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.842 -9.916 -2.231 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.780 -7.814 -1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.151 -8.766 -0.634 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.763 -10.229 0.051 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.527 -8.569 0.562 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.759 -10.788 2.272 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.211 -10.605 3.262 1.00 0.00 H new ATOM 512 N ARG A 28 -4.702 -11.323 -2.489 1.00 0.00 N ATOM 513 CA ARG A 28 -5.436 -12.568 -2.339 1.00 0.00 C ATOM 514 C ARG A 28 -5.592 -13.260 -3.695 1.00 0.00 C ATOM 515 O ARG A 28 -6.243 -14.299 -3.794 1.00 0.00 O ATOM 516 CB ARG A 28 -6.821 -12.321 -1.738 1.00 0.00 C ATOM 517 CG ARG A 28 -7.646 -11.388 -2.627 1.00 0.00 C ATOM 518 CD ARG A 28 -8.785 -12.147 -3.311 1.00 0.00 C ATOM 519 NE ARG A 28 -10.014 -11.323 -3.312 1.00 0.00 N ATOM 520 CZ ARG A 28 -10.924 -11.319 -2.315 1.00 0.00 C ATOM 521 NH1 ARG A 28 -10.750 -12.098 -1.226 1.00 0.00 N ATOM 522 NH2 ARG A 28 -11.987 -10.544 -2.420 1.00 0.00 N ATOM 0 H ARG A 28 -5.129 -10.650 -3.125 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.868 -13.208 -1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.343 -13.270 -1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.718 -11.885 -0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.055 -10.575 -2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.002 -10.935 -3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.504 -12.396 -4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.969 -13.088 -2.793 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.184 -10.720 -4.117 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.926 -12.695 -1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.442 -12.089 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.112 -9.959 -3.246 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.684 -10.530 -1.675 1.00 0.00 H new ATOM 535 N MET A 29 -4.983 -12.657 -4.704 1.00 0.00 N ATOM 536 CA MET A 29 -5.046 -13.201 -6.050 1.00 0.00 C ATOM 537 C MET A 29 -6.389 -13.889 -6.301 1.00 0.00 C ATOM 538 O MET A 29 -6.440 -15.097 -6.527 1.00 0.00 O ATOM 539 CB MET A 29 -3.912 -14.209 -6.246 1.00 0.00 C ATOM 540 CG MET A 29 -3.816 -15.166 -5.054 1.00 0.00 C ATOM 541 SD MET A 29 -2.628 -16.453 -5.399 1.00 0.00 S ATOM 542 CE MET A 29 -1.357 -16.025 -4.219 1.00 0.00 C ATOM 0 H MET A 29 -4.443 -11.796 -4.617 1.00 0.00 H new ATOM 0 HA MET A 29 -4.942 -12.380 -6.759 1.00 0.00 H new ATOM 0 HB2 MET A 29 -4.080 -14.778 -7.161 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.967 -13.680 -6.369 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.521 -14.617 -4.159 1.00 0.00 H new ATOM 0 HG3 MET A 29 -4.792 -15.606 -4.851 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.532 -16.733 -4.300 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.993 -15.019 -4.426 1.00 0.00 H new ATOM 0 HE3 MET A 29 -1.769 -16.062 -3.211 1.00 0.00 H new ATOM 552 N HIS A 30 -7.445 -13.090 -6.253 1.00 0.00 N ATOM 553 CA HIS A 30 -8.785 -13.607 -6.470 1.00 0.00 C ATOM 554 C HIS A 30 -8.920 -14.980 -5.811 1.00 0.00 C ATOM 555 O HIS A 30 -9.404 -15.926 -6.432 1.00 0.00 O ATOM 556 CB HIS A 30 -9.121 -13.630 -7.963 1.00 0.00 C ATOM 557 CG HIS A 30 -10.539 -13.216 -8.281 1.00 0.00 C ATOM 558 ND1 HIS A 30 -11.615 -13.551 -7.478 1.00 0.00 N ATOM 559 CD2 HIS A 30 -11.043 -12.491 -9.320 1.00 0.00 C ATOM 560 CE1 HIS A 30 -12.714 -13.046 -8.020 1.00 0.00 C ATOM 561 NE2 HIS A 30 -12.358 -12.391 -9.161 1.00 0.00 N ATOM 0 H HIS A 30 -7.399 -12.088 -6.067 1.00 0.00 H new ATOM 0 HA HIS A 30 -9.514 -12.946 -6.001 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.434 -12.968 -8.490 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.952 -14.636 -8.347 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.471 -12.070 -10.133 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -13.716 -13.137 -7.627 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -12.997 -11.904 -9.790 1.00 0.00 H new ATOM 569 N LEU A 31 -8.484 -15.046 -4.561 1.00 0.00 N ATOM 570 CA LEU A 31 -8.551 -16.288 -3.811 1.00 0.00 C ATOM 571 C LEU A 31 -10.017 -16.650 -3.559 1.00 0.00 C ATOM 572 O LEU A 31 -10.916 -16.053 -4.148 1.00 0.00 O ATOM 573 CB LEU A 31 -7.714 -16.188 -2.534 1.00 0.00 C ATOM 574 CG LEU A 31 -6.330 -16.838 -2.585 1.00 0.00 C ATOM 575 CD1 LEU A 31 -5.286 -15.963 -1.887 1.00 0.00 C ATOM 576 CD2 LEU A 31 -6.368 -18.255 -2.009 1.00 0.00 C ATOM 0 H LEU A 31 -8.083 -14.260 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.116 -17.105 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.589 -15.134 -2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.277 -16.642 -1.718 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.031 -16.923 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.311 -16.449 -1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.234 -14.993 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.568 -15.823 -0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.372 -18.694 -2.057 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.698 -18.217 -0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.062 -18.865 -2.588 1.00 0.00 H new ATOM 588 N ARG A 32 -10.210 -17.624 -2.682 1.00 0.00 N ATOM 589 CA ARG A 32 -11.550 -18.072 -2.346 1.00 0.00 C ATOM 590 C ARG A 32 -12.052 -19.076 -3.385 1.00 0.00 C ATOM 591 O ARG A 32 -13.110 -19.678 -3.213 1.00 0.00 O ATOM 592 CB ARG A 32 -12.523 -16.894 -2.274 1.00 0.00 C ATOM 593 CG ARG A 32 -13.600 -17.135 -1.214 1.00 0.00 C ATOM 594 CD ARG A 32 -13.355 -16.267 0.022 1.00 0.00 C ATOM 595 NE ARG A 32 -14.242 -15.083 -0.006 1.00 0.00 N ATOM 596 CZ ARG A 32 -15.518 -15.082 0.434 1.00 0.00 C ATOM 597 NH1 ARG A 32 -16.069 -16.205 0.941 1.00 0.00 N ATOM 598 NH2 ARG A 32 -16.219 -13.966 0.360 1.00 0.00 N ATOM 0 H ARG A 32 -9.461 -18.115 -2.194 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.503 -18.550 -1.368 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.976 -15.980 -2.041 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.992 -16.745 -3.247 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.582 -16.912 -1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.606 -18.187 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.538 -16.848 0.926 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.313 -15.950 0.053 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.865 -14.213 -0.382 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.520 -17.063 0.994 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.034 -16.195 1.271 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.795 -13.122 -0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.185 -13.948 0.688 1.00 0.00 H new ATOM 611 N GLN A 33 -11.268 -19.225 -4.443 1.00 0.00 N ATOM 612 CA GLN A 33 -11.619 -20.146 -5.510 1.00 0.00 C ATOM 613 C GLN A 33 -13.124 -20.101 -5.777 1.00 0.00 C ATOM 614 O GLN A 33 -13.845 -21.044 -5.452 1.00 0.00 O ATOM 615 CB GLN A 33 -11.163 -21.569 -5.180 1.00 0.00 C ATOM 616 CG GLN A 33 -9.636 -21.669 -5.176 1.00 0.00 C ATOM 617 CD GLN A 33 -9.064 -21.249 -3.820 1.00 0.00 C ATOM 618 OE1 GLN A 33 -8.598 -20.003 -3.791 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -9.045 -22.007 -2.864 1.00 0.00 N flip ATOM 0 H GLN A 33 -10.391 -18.723 -4.584 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.100 -19.835 -6.416 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.553 -21.863 -4.205 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.575 -22.265 -5.911 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.334 -22.692 -5.401 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -9.224 -21.035 -5.961 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.420 -22.951 -2.954 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -8.655 -21.696 -1.974 1.00 0.00 H new ATOM 628 N TYR A 34 -13.556 -18.996 -6.366 1.00 0.00 N ATOM 629 CA TYR A 34 -14.963 -18.815 -6.679 1.00 0.00 C ATOM 630 C TYR A 34 -15.425 -19.825 -7.733 1.00 0.00 C ATOM 631 O TYR A 34 -16.619 -19.945 -8.001 1.00 0.00 O ATOM 632 CB TYR A 34 -15.089 -17.403 -7.256 1.00 0.00 C ATOM 633 CG TYR A 34 -14.777 -17.311 -8.750 1.00 0.00 C ATOM 634 CD1 TYR A 34 -13.486 -17.507 -9.199 1.00 0.00 C ATOM 635 CD2 TYR A 34 -15.786 -17.031 -9.650 1.00 0.00 C ATOM 636 CE1 TYR A 34 -13.193 -17.419 -10.606 1.00 0.00 C ATOM 637 CE2 TYR A 34 -15.491 -16.944 -11.057 1.00 0.00 C ATOM 638 CZ TYR A 34 -14.210 -17.142 -11.465 1.00 0.00 C ATOM 639 OH TYR A 34 -13.932 -17.060 -12.794 1.00 0.00 O ATOM 0 H TYR A 34 -12.956 -18.216 -6.635 1.00 0.00 H new ATOM 0 HA TYR A 34 -15.575 -18.960 -5.789 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -16.102 -17.041 -7.084 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.417 -16.739 -6.713 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -12.697 -17.726 -8.495 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -16.796 -16.877 -9.299 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -12.188 -17.570 -10.971 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -16.271 -16.726 -11.772 1.00 0.00 H new ATOM 0 HH TYR A 34 -14.754 -16.858 -13.288 1.00 0.00 H new ATOM 649 N GLU A 35 -14.453 -20.526 -8.300 1.00 0.00 N ATOM 650 CA GLU A 35 -14.745 -21.522 -9.316 1.00 0.00 C ATOM 651 C GLU A 35 -15.305 -22.791 -8.672 1.00 0.00 C ATOM 652 O GLU A 35 -15.174 -22.989 -7.465 1.00 0.00 O ATOM 653 CB GLU A 35 -13.500 -21.835 -10.149 1.00 0.00 C ATOM 654 CG GLU A 35 -13.799 -21.720 -11.645 1.00 0.00 C ATOM 655 CD GLU A 35 -13.983 -23.101 -12.276 1.00 0.00 C ATOM 656 OE1 GLU A 35 -14.370 -24.053 -11.582 1.00 0.00 O ATOM 657 OE2 GLU A 35 -13.711 -23.167 -13.535 1.00 0.00 O ATOM 0 H GLU A 35 -13.463 -20.423 -8.075 1.00 0.00 H new ATOM 0 HA GLU A 35 -15.501 -21.116 -9.988 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -12.697 -21.149 -9.881 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.149 -22.841 -9.921 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.700 -21.125 -11.795 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -12.984 -21.195 -12.143 1.00 0.00 H new ATOM 665 N LEU A 36 -15.920 -23.618 -9.505 1.00 0.00 N ATOM 666 CA LEU A 36 -16.502 -24.863 -9.030 1.00 0.00 C ATOM 667 C LEU A 36 -17.800 -24.560 -8.281 1.00 0.00 C ATOM 668 O LEU A 36 -18.774 -25.303 -8.394 1.00 0.00 O ATOM 669 CB LEU A 36 -15.483 -25.650 -8.203 1.00 0.00 C ATOM 670 CG LEU A 36 -16.020 -26.317 -6.937 1.00 0.00 C ATOM 671 CD1 LEU A 36 -16.188 -25.299 -5.808 1.00 0.00 C ATOM 672 CD2 LEU A 36 -17.320 -27.074 -7.225 1.00 0.00 C ATOM 0 H LEU A 36 -16.028 -23.451 -10.505 1.00 0.00 H new ATOM 0 HA LEU A 36 -16.761 -25.508 -9.870 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -15.046 -26.420 -8.838 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -14.675 -24.975 -7.920 1.00 0.00 H new ATOM 0 HG LEU A 36 -15.287 -27.051 -6.601 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -16.571 -25.801 -4.920 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -15.223 -24.845 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -16.889 -24.524 -6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -17.681 -27.539 -6.308 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -18.071 -26.378 -7.599 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -17.134 -27.844 -7.974 1.00 0.00 H new ATOM 684 N LEU A 37 -17.774 -23.468 -7.532 1.00 0.00 N ATOM 685 CA LEU A 37 -18.936 -23.058 -6.763 1.00 0.00 C ATOM 686 C LEU A 37 -20.181 -23.139 -7.649 1.00 0.00 C ATOM 687 O LEU A 37 -20.924 -22.166 -7.773 1.00 0.00 O ATOM 688 CB LEU A 37 -18.711 -21.677 -6.145 1.00 0.00 C ATOM 689 CG LEU A 37 -18.615 -21.633 -4.618 1.00 0.00 C ATOM 690 CD1 LEU A 37 -18.289 -20.220 -4.130 1.00 0.00 C ATOM 691 CD2 LEU A 37 -19.889 -22.182 -3.973 1.00 0.00 C ATOM 0 H LEU A 37 -16.965 -22.854 -7.441 1.00 0.00 H new ATOM 0 HA LEU A 37 -19.095 -23.735 -5.923 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -17.793 -21.261 -6.559 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -19.526 -21.024 -6.457 1.00 0.00 H new ATOM 0 HG LEU A 37 -17.793 -22.278 -4.308 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -18.226 -20.216 -3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -17.335 -19.901 -4.549 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -19.073 -19.534 -4.451 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -19.795 -22.140 -2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -20.743 -21.582 -4.287 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -20.038 -23.216 -4.284 1.00 0.00 H new TER 703 LEU A 37