USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=3 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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc=-0.00648 X(o=-0.0065,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -2.92! C(o=-2.9!,f=-5.4!) USER MOD Single : A 9 ASN : amide:sc= -0.182 X(o=-0.18,f=-0.043) USER MOD Single : A 12 MET CE :methyl -141:sc= -0.736 (180deg=-2.05!) USER MOD Single : A 13 LYS NZ :NH3+ -149:sc= -0.734 (180deg=-1.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0822 K(o=-0.082,f=-1.5!) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.26) USER MOD Single : A 33 GLN : amide:sc= -0.184 X(o=-0.18,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 24.520 21.764 -4.541 1.00 0.00 N ATOM 2 CA ARG A 1 24.810 20.405 -4.119 1.00 0.00 C ATOM 3 C ARG A 1 23.569 19.766 -3.491 1.00 0.00 C ATOM 4 O ARG A 1 23.572 19.429 -2.309 1.00 0.00 O ATOM 5 CB ARG A 1 25.957 20.374 -3.107 1.00 0.00 C ATOM 6 CG ARG A 1 27.308 20.232 -3.813 1.00 0.00 C ATOM 7 CD ARG A 1 28.424 19.944 -2.807 1.00 0.00 C ATOM 8 NE ARG A 1 28.528 18.487 -2.569 1.00 0.00 N ATOM 9 CZ ARG A 1 29.233 17.640 -3.348 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.906 18.101 -4.425 1.00 0.00 N ATOM 11 NH2 ARG A 1 29.256 16.357 -3.042 1.00 0.00 N ATOM 0 H1 ARG A 1 25.371 22.185 -4.965 1.00 0.00 H new ATOM 0 H2 ARG A 1 23.753 21.753 -5.243 1.00 0.00 H new ATOM 0 H3 ARG A 1 24.228 22.328 -3.718 1.00 0.00 H new ATOM 0 HA ARG A 1 25.105 19.841 -5.004 1.00 0.00 H new ATOM 0 HB2 ARG A 1 25.947 21.288 -2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 1 25.815 19.543 -2.416 1.00 0.00 H new ATOM 0 HG2 ARG A 1 27.257 19.426 -4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 1 27.534 21.147 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 1 29.372 20.328 -3.184 1.00 0.00 H new ATOM 0 HD3 ARG A 1 28.221 20.460 -1.869 1.00 0.00 H new ATOM 0 HE ARG A 1 28.035 18.098 -1.765 1.00 0.00 H new ATOM 0 HH11 ARG A 1 29.883 19.095 -4.654 1.00 0.00 H new ATOM 0 HH12 ARG A 1 30.437 17.455 -5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 1 28.746 16.018 -2.227 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.784 15.704 -3.621 1.00 0.00 H new ATOM 24 N GLN A 2 22.538 19.622 -4.311 1.00 0.00 N ATOM 25 CA GLN A 2 21.293 19.032 -3.850 1.00 0.00 C ATOM 26 C GLN A 2 20.591 18.309 -5.002 1.00 0.00 C ATOM 27 O GLN A 2 19.497 18.698 -5.408 1.00 0.00 O ATOM 28 CB GLN A 2 20.380 20.091 -3.231 1.00 0.00 C ATOM 29 CG GLN A 2 19.913 21.098 -4.284 1.00 0.00 C ATOM 30 CD GLN A 2 19.659 22.471 -3.657 1.00 0.00 C ATOM 31 OE1 GLN A 2 18.860 22.628 -2.748 1.00 0.00 O ATOM 32 NE2 GLN A 2 20.382 23.451 -4.190 1.00 0.00 N ATOM 0 H GLN A 2 22.540 19.904 -5.291 1.00 0.00 H new ATOM 0 HA GLN A 2 21.525 18.302 -3.075 1.00 0.00 H new ATOM 0 HB2 GLN A 2 19.515 19.609 -2.775 1.00 0.00 H new ATOM 0 HB3 GLN A 2 20.911 20.613 -2.434 1.00 0.00 H new ATOM 0 HG2 GLN A 2 20.666 21.186 -5.067 1.00 0.00 H new ATOM 0 HG3 GLN A 2 19.001 20.737 -4.758 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.033 23.250 -4.949 1.00 0.00 H new ATOM 0 HE22 GLN A 2 20.286 24.404 -3.840 1.00 0.00 H new ATOM 41 N ILE A 3 21.249 17.270 -5.495 1.00 0.00 N ATOM 42 CA ILE A 3 20.701 16.490 -6.591 1.00 0.00 C ATOM 43 C ILE A 3 19.935 15.292 -6.027 1.00 0.00 C ATOM 44 O ILE A 3 19.430 14.462 -6.780 1.00 0.00 O ATOM 45 CB ILE A 3 21.804 16.104 -7.579 1.00 0.00 C ATOM 46 CG1 ILE A 3 23.064 16.942 -7.347 1.00 0.00 C ATOM 47 CG2 ILE A 3 21.308 16.202 -9.022 1.00 0.00 C ATOM 48 CD1 ILE A 3 23.981 16.281 -6.316 1.00 0.00 C ATOM 0 H ILE A 3 22.156 16.950 -5.156 1.00 0.00 H new ATOM 0 HA ILE A 3 19.988 17.085 -7.161 1.00 0.00 H new ATOM 0 HB ILE A 3 22.072 15.062 -7.402 1.00 0.00 H new ATOM 0 HG12 ILE A 3 23.600 17.067 -8.288 1.00 0.00 H new ATOM 0 HG13 ILE A 3 22.784 17.938 -7.004 1.00 0.00 H new ATOM 0 HG21 ILE A 3 22.112 15.922 -9.703 1.00 0.00 H new ATOM 0 HG22 ILE A 3 20.463 15.529 -9.163 1.00 0.00 H new ATOM 0 HG23 ILE A 3 20.995 17.225 -9.231 1.00 0.00 H new ATOM 0 HD11 ILE A 3 24.868 16.897 -6.170 1.00 0.00 H new ATOM 0 HD12 ILE A 3 23.450 16.179 -5.369 1.00 0.00 H new ATOM 0 HD13 ILE A 3 24.279 15.295 -6.673 1.00 0.00 H new ATOM 60 N LYS A 4 19.874 15.240 -4.704 1.00 0.00 N ATOM 61 CA LYS A 4 19.178 14.157 -4.029 1.00 0.00 C ATOM 62 C LYS A 4 17.767 14.617 -3.657 1.00 0.00 C ATOM 63 O LYS A 4 17.064 13.935 -2.913 1.00 0.00 O ATOM 64 CB LYS A 4 19.996 13.655 -2.838 1.00 0.00 C ATOM 65 CG LYS A 4 21.460 13.442 -3.228 1.00 0.00 C ATOM 66 CD LYS A 4 21.634 12.141 -4.015 1.00 0.00 C ATOM 67 CE LYS A 4 22.284 12.405 -5.374 1.00 0.00 C ATOM 68 NZ LYS A 4 23.089 11.239 -5.800 1.00 0.00 N ATOM 0 H LYS A 4 20.295 15.930 -4.082 1.00 0.00 H new ATOM 0 HA LYS A 4 19.069 13.301 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 4 19.935 14.374 -2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.574 12.719 -2.471 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.806 14.283 -3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 4 22.079 13.414 -2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 4 22.248 11.445 -3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.663 11.666 -4.158 1.00 0.00 H new ATOM 0 HE2 LYS A 4 21.514 12.614 -6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 4 22.918 13.290 -5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 23.523 11.436 -6.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 23.835 11.058 -5.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 22.475 10.403 -5.877 1.00 0.00 H new ATOM 81 N ILE A 5 17.395 15.770 -4.191 1.00 0.00 N ATOM 82 CA ILE A 5 16.080 16.329 -3.925 1.00 0.00 C ATOM 83 C ILE A 5 15.078 15.767 -4.933 1.00 0.00 C ATOM 84 O ILE A 5 13.868 15.890 -4.745 1.00 0.00 O ATOM 85 CB ILE A 5 16.142 17.858 -3.906 1.00 0.00 C ATOM 86 CG1 ILE A 5 17.304 18.350 -3.040 1.00 0.00 C ATOM 87 CG2 ILE A 5 14.805 18.456 -3.464 1.00 0.00 C ATOM 88 CD1 ILE A 5 16.889 18.450 -1.571 1.00 0.00 C ATOM 0 H ILE A 5 17.981 16.333 -4.807 1.00 0.00 H new ATOM 0 HA ILE A 5 15.734 16.034 -2.934 1.00 0.00 H new ATOM 0 HB ILE A 5 16.329 18.204 -4.923 1.00 0.00 H new ATOM 0 HG12 ILE A 5 18.149 17.668 -3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.639 19.325 -3.394 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.877 19.544 -3.459 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.022 18.147 -4.156 1.00 0.00 H new ATOM 0 HG23 ILE A 5 14.563 18.104 -2.461 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.733 18.802 -0.978 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.060 19.151 -1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.578 17.469 -1.213 1.00 0.00 H new ATOM 100 N TRP A 6 15.616 15.160 -5.980 1.00 0.00 N ATOM 101 CA TRP A 6 14.783 14.578 -7.018 1.00 0.00 C ATOM 102 C TRP A 6 15.303 13.169 -7.307 1.00 0.00 C ATOM 103 O TRP A 6 14.527 12.216 -7.366 1.00 0.00 O ATOM 104 CB TRP A 6 14.752 15.470 -8.261 1.00 0.00 C ATOM 105 CG TRP A 6 14.498 16.948 -7.960 1.00 0.00 C ATOM 106 CD1 TRP A 6 15.223 18.006 -8.350 1.00 0.00 C ATOM 107 CD2 TRP A 6 13.410 17.493 -7.185 1.00 0.00 C ATOM 108 NE1 TRP A 6 14.683 19.187 -7.884 1.00 0.00 N ATOM 109 CE2 TRP A 6 13.546 18.866 -7.153 1.00 0.00 C ATOM 110 CE3 TRP A 6 12.346 16.847 -6.531 1.00 0.00 C ATOM 111 CZ2 TRP A 6 12.653 19.710 -6.482 1.00 0.00 C ATOM 112 CZ3 TRP A 6 11.463 17.705 -5.864 1.00 0.00 C ATOM 113 CH2 TRP A 6 11.585 19.089 -5.823 1.00 0.00 C ATOM 0 H TRP A 6 16.620 15.059 -6.132 1.00 0.00 H new ATOM 0 HA TRP A 6 13.747 14.506 -6.686 1.00 0.00 H new ATOM 0 HB2 TRP A 6 15.702 15.375 -8.788 1.00 0.00 H new ATOM 0 HB3 TRP A 6 13.976 15.109 -8.936 1.00 0.00 H new ATOM 0 HD1 TRP A 6 16.117 17.942 -8.953 1.00 0.00 H new ATOM 0 HE1 TRP A 6 15.051 20.124 -8.046 1.00 0.00 H new ATOM 0 HE3 TRP A 6 12.220 15.774 -6.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.781 20.782 -6.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 10.628 17.260 -5.344 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.860 19.682 -5.286 1.00 0.00 H new ATOM 124 N PHE A 7 16.614 13.080 -7.479 1.00 0.00 N ATOM 125 CA PHE A 7 17.247 11.803 -7.760 1.00 0.00 C ATOM 126 C PHE A 7 17.134 10.859 -6.561 1.00 0.00 C ATOM 127 O PHE A 7 17.481 9.682 -6.658 1.00 0.00 O ATOM 128 CB PHE A 7 18.726 12.087 -8.033 1.00 0.00 C ATOM 129 CG PHE A 7 19.459 10.945 -8.741 1.00 0.00 C ATOM 130 CD1 PHE A 7 19.099 10.584 -10.001 1.00 0.00 C ATOM 131 CD2 PHE A 7 20.470 10.292 -8.108 1.00 0.00 C ATOM 132 CE1 PHE A 7 19.779 9.524 -10.657 1.00 0.00 C ATOM 133 CE2 PHE A 7 21.151 9.232 -8.764 1.00 0.00 C ATOM 134 CZ PHE A 7 20.791 8.871 -10.025 1.00 0.00 C ATOM 0 H PHE A 7 17.255 13.872 -7.429 1.00 0.00 H new ATOM 0 HA PHE A 7 16.760 11.326 -8.611 1.00 0.00 H new ATOM 0 HB2 PHE A 7 18.806 12.988 -8.641 1.00 0.00 H new ATOM 0 HB3 PHE A 7 19.226 12.295 -7.087 1.00 0.00 H new ATOM 0 HD1 PHE A 7 18.296 11.103 -10.503 1.00 0.00 H new ATOM 0 HD2 PHE A 7 20.755 10.579 -7.107 1.00 0.00 H new ATOM 0 HE1 PHE A 7 19.493 9.236 -11.658 1.00 0.00 H new ATOM 0 HE2 PHE A 7 21.954 8.713 -8.262 1.00 0.00 H new ATOM 0 HZ PHE A 7 21.309 8.066 -10.525 1.00 0.00 H new ATOM 144 N GLN A 8 16.648 11.410 -5.459 1.00 0.00 N ATOM 145 CA GLN A 8 16.485 10.632 -4.242 1.00 0.00 C ATOM 146 C GLN A 8 15.017 10.619 -3.814 1.00 0.00 C ATOM 147 O GLN A 8 14.713 10.462 -2.632 1.00 0.00 O ATOM 148 CB GLN A 8 17.379 11.171 -3.123 1.00 0.00 C ATOM 149 CG GLN A 8 18.106 10.032 -2.406 1.00 0.00 C ATOM 150 CD GLN A 8 19.191 10.574 -1.474 1.00 0.00 C ATOM 151 OE1 GLN A 8 20.348 10.708 -1.836 1.00 0.00 O ATOM 152 NE2 GLN A 8 18.754 10.880 -0.255 1.00 0.00 N ATOM 0 H GLN A 8 16.362 12.386 -5.383 1.00 0.00 H new ATOM 0 HA GLN A 8 16.793 9.606 -4.445 1.00 0.00 H new ATOM 0 HB2 GLN A 8 18.107 11.868 -3.538 1.00 0.00 H new ATOM 0 HB3 GLN A 8 16.775 11.729 -2.407 1.00 0.00 H new ATOM 0 HG2 GLN A 8 17.390 9.443 -1.833 1.00 0.00 H new ATOM 0 HG3 GLN A 8 18.554 9.363 -3.140 1.00 0.00 H new ATOM 0 HE21 GLN A 8 17.772 10.744 -0.016 1.00 0.00 H new ATOM 0 HE22 GLN A 8 19.401 11.251 0.441 1.00 0.00 H new ATOM 161 N ASN A 9 14.144 10.787 -4.797 1.00 0.00 N ATOM 162 CA ASN A 9 12.715 10.797 -4.535 1.00 0.00 C ATOM 163 C ASN A 9 12.145 9.401 -4.792 1.00 0.00 C ATOM 164 O ASN A 9 10.997 9.263 -5.212 1.00 0.00 O ATOM 165 CB ASN A 9 11.993 11.780 -5.460 1.00 0.00 C ATOM 166 CG ASN A 9 11.143 12.766 -4.656 1.00 0.00 C ATOM 167 OD1 ASN A 9 9.952 12.916 -4.869 1.00 0.00 O ATOM 168 ND2 ASN A 9 11.821 13.427 -3.721 1.00 0.00 N ATOM 0 H ASN A 9 14.399 10.917 -5.776 1.00 0.00 H new ATOM 0 HA ASN A 9 12.563 11.099 -3.499 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.723 12.326 -6.057 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.359 11.231 -6.156 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.343 14.108 -3.130 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.818 13.253 -3.595 1.00 0.00 H new ATOM 175 N ARG A 10 12.973 8.400 -4.528 1.00 0.00 N ATOM 176 CA ARG A 10 12.565 7.020 -4.725 1.00 0.00 C ATOM 177 C ARG A 10 12.712 6.231 -3.422 1.00 0.00 C ATOM 178 O ARG A 10 12.312 5.071 -3.345 1.00 0.00 O ATOM 179 CB ARG A 10 13.401 6.349 -5.816 1.00 0.00 C ATOM 180 CG ARG A 10 14.781 5.954 -5.285 1.00 0.00 C ATOM 181 CD ARG A 10 15.654 7.189 -5.055 1.00 0.00 C ATOM 182 NE ARG A 10 15.304 8.244 -6.031 1.00 0.00 N ATOM 183 CZ ARG A 10 15.512 8.144 -7.362 1.00 0.00 C ATOM 184 NH1 ARG A 10 16.069 7.032 -7.886 1.00 0.00 N ATOM 185 NH2 ARG A 10 15.161 9.149 -8.142 1.00 0.00 N ATOM 0 H ARG A 10 13.924 8.518 -4.179 1.00 0.00 H new ATOM 0 HA ARG A 10 11.520 7.025 -5.035 1.00 0.00 H new ATOM 0 HB2 ARG A 10 12.882 5.464 -6.184 1.00 0.00 H new ATOM 0 HB3 ARG A 10 13.513 7.027 -6.662 1.00 0.00 H new ATOM 0 HG2 ARG A 10 14.671 5.403 -4.351 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.270 5.286 -5.994 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.513 7.560 -4.040 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.707 6.924 -5.155 1.00 0.00 H new ATOM 0 HE ARG A 10 14.879 9.101 -5.677 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.336 6.259 -7.276 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.223 6.964 -8.892 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.740 9.985 -7.738 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.311 9.090 -9.149 1.00 0.00 H new ATOM 198 N ARG A 11 13.288 6.894 -2.429 1.00 0.00 N ATOM 199 CA ARG A 11 13.494 6.269 -1.133 1.00 0.00 C ATOM 200 C ARG A 11 12.407 6.713 -0.153 1.00 0.00 C ATOM 201 O ARG A 11 12.349 6.228 0.976 1.00 0.00 O ATOM 202 CB ARG A 11 14.866 6.629 -0.561 1.00 0.00 C ATOM 203 CG ARG A 11 15.197 5.762 0.655 1.00 0.00 C ATOM 204 CD ARG A 11 15.727 6.614 1.810 1.00 0.00 C ATOM 205 NE ARG A 11 16.975 6.025 2.343 1.00 0.00 N ATOM 206 CZ ARG A 11 17.015 4.980 3.197 1.00 0.00 C ATOM 207 NH1 ARG A 11 15.873 4.400 3.623 1.00 0.00 N ATOM 208 NH2 ARG A 11 18.187 4.534 3.610 1.00 0.00 N ATOM 0 H ARG A 11 13.618 7.857 -2.496 1.00 0.00 H new ATOM 0 HA ARG A 11 13.444 5.189 -1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.630 6.495 -1.327 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.881 7.681 -0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.305 5.224 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.940 5.013 0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.913 7.631 1.466 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.978 6.676 2.600 1.00 0.00 H new ATOM 0 HE ARG A 11 17.861 6.434 2.047 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.971 4.751 3.300 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.912 3.611 4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.045 4.978 3.284 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.234 3.745 4.255 1.00 0.00 H new ATOM 221 N MET A 12 11.571 7.629 -0.620 1.00 0.00 N ATOM 222 CA MET A 12 10.489 8.142 0.203 1.00 0.00 C ATOM 223 C MET A 12 9.316 7.160 0.242 1.00 0.00 C ATOM 224 O MET A 12 8.299 7.428 0.881 1.00 0.00 O ATOM 225 CB MET A 12 10.013 9.484 -0.359 1.00 0.00 C ATOM 226 CG MET A 12 10.225 10.609 0.655 1.00 0.00 C ATOM 227 SD MET A 12 11.969 10.921 0.866 1.00 0.00 S ATOM 228 CE MET A 12 12.229 10.163 2.461 1.00 0.00 C ATOM 0 H MET A 12 11.621 8.029 -1.557 1.00 0.00 H new ATOM 0 HA MET A 12 10.861 8.274 1.219 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.555 9.710 -1.277 1.00 0.00 H new ATOM 0 HB3 MET A 12 8.957 9.419 -0.620 1.00 0.00 H new ATOM 0 HG2 MET A 12 9.724 11.515 0.315 1.00 0.00 H new ATOM 0 HG3 MET A 12 9.778 10.337 1.611 1.00 0.00 H new ATOM 0 HE1 MET A 12 12.918 10.772 3.045 1.00 0.00 H new ATOM 0 HE2 MET A 12 11.277 10.086 2.987 1.00 0.00 H new ATOM 0 HE3 MET A 12 12.650 9.167 2.326 1.00 0.00 H new ATOM 238 N LYS A 13 9.496 6.045 -0.450 1.00 0.00 N ATOM 239 CA LYS A 13 8.466 5.021 -0.501 1.00 0.00 C ATOM 240 C LYS A 13 8.899 3.916 -1.466 1.00 0.00 C ATOM 241 O LYS A 13 8.334 3.776 -2.549 1.00 0.00 O ATOM 242 CB LYS A 13 7.111 5.643 -0.847 1.00 0.00 C ATOM 243 CG LYS A 13 6.051 5.253 0.184 1.00 0.00 C ATOM 244 CD LYS A 13 4.872 6.228 0.154 1.00 0.00 C ATOM 245 CE LYS A 13 3.569 5.504 -0.189 1.00 0.00 C ATOM 246 NZ LYS A 13 3.737 4.689 -1.413 1.00 0.00 N ATOM 0 H LYS A 13 10.340 5.828 -0.980 1.00 0.00 H new ATOM 0 HA LYS A 13 8.339 4.558 0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.204 6.728 -0.886 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.798 5.314 -1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.697 4.242 -0.018 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.494 5.243 1.180 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.776 6.717 1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.061 7.010 -0.581 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.271 4.865 0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.770 6.231 -0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.832 4.639 -1.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.456 5.125 -2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.040 3.729 -1.152 1.00 0.00 H new ATOM 259 N TRP A 14 9.899 3.160 -1.038 1.00 0.00 N ATOM 260 CA TRP A 14 10.415 2.071 -1.850 1.00 0.00 C ATOM 261 C TRP A 14 9.449 0.890 -1.728 1.00 0.00 C ATOM 262 O TRP A 14 9.849 -0.205 -1.339 1.00 0.00 O ATOM 263 CB TRP A 14 11.847 1.716 -1.446 1.00 0.00 C ATOM 264 CG TRP A 14 11.984 1.234 0.000 1.00 0.00 C ATOM 265 CD1 TRP A 14 12.047 -0.027 0.447 1.00 0.00 C ATOM 266 CD2 TRP A 14 12.073 2.064 1.177 1.00 0.00 C ATOM 267 NE1 TRP A 14 12.170 -0.072 1.821 1.00 0.00 N ATOM 268 CE2 TRP A 14 12.186 1.241 2.280 1.00 0.00 C ATOM 269 CE3 TRP A 14 12.059 3.463 1.308 1.00 0.00 C ATOM 270 CZ2 TRP A 14 12.293 1.723 3.589 1.00 0.00 C ATOM 271 CZ3 TRP A 14 12.167 3.930 2.623 1.00 0.00 C ATOM 272 CH2 TRP A 14 12.281 3.114 3.742 1.00 0.00 C ATOM 0 H TRP A 14 10.366 3.280 -0.139 1.00 0.00 H new ATOM 0 HA TRP A 14 10.473 2.366 -2.898 1.00 0.00 H new ATOM 0 HB2 TRP A 14 12.220 0.940 -2.114 1.00 0.00 H new ATOM 0 HB3 TRP A 14 12.481 2.591 -1.588 1.00 0.00 H new ATOM 0 HD1 TRP A 14 12.007 -0.899 -0.188 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.237 -0.913 2.394 1.00 0.00 H new ATOM 0 HE3 TRP A 14 11.972 4.126 0.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 12.380 1.058 4.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 12.161 4.999 2.779 1.00 0.00 H new ATOM 0 HH2 TRP A 14 12.360 3.552 4.726 1.00 0.00 H new ATOM 283 N LYS A 15 8.196 1.155 -2.068 1.00 0.00 N ATOM 284 CA LYS A 15 7.169 0.129 -2.001 1.00 0.00 C ATOM 285 C LYS A 15 5.806 0.757 -2.295 1.00 0.00 C ATOM 286 O LYS A 15 4.814 0.428 -1.646 1.00 0.00 O ATOM 287 CB LYS A 15 7.232 -0.604 -0.660 1.00 0.00 C ATOM 288 CG LYS A 15 7.437 -2.107 -0.865 1.00 0.00 C ATOM 289 CD LYS A 15 8.889 -2.505 -0.595 1.00 0.00 C ATOM 290 CE LYS A 15 8.972 -3.922 -0.025 1.00 0.00 C ATOM 291 NZ LYS A 15 9.799 -4.785 -0.898 1.00 0.00 N ATOM 0 H LYS A 15 7.869 2.066 -2.391 1.00 0.00 H new ATOM 0 HA LYS A 15 7.340 -0.632 -2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.047 -0.201 -0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.311 -0.432 -0.104 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.775 -2.662 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.166 -2.379 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.464 -2.447 -1.519 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.339 -1.801 0.105 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.400 -3.893 0.977 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.970 -4.342 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.845 -5.743 -0.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.375 -4.827 -1.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.759 -4.392 -0.965 1.00 0.00 H new ATOM 304 N LYS A 16 5.801 1.651 -3.273 1.00 0.00 N ATOM 305 CA LYS A 16 4.575 2.328 -3.661 1.00 0.00 C ATOM 306 C LYS A 16 3.754 1.408 -4.567 1.00 0.00 C ATOM 307 O LYS A 16 3.382 1.794 -5.675 1.00 0.00 O ATOM 308 CB LYS A 16 4.890 3.688 -4.287 1.00 0.00 C ATOM 309 CG LYS A 16 5.390 3.527 -5.724 1.00 0.00 C ATOM 310 CD LYS A 16 4.342 4.014 -6.727 1.00 0.00 C ATOM 311 CE LYS A 16 4.269 3.083 -7.939 1.00 0.00 C ATOM 312 NZ LYS A 16 5.304 3.444 -8.934 1.00 0.00 N ATOM 0 H LYS A 16 6.626 1.922 -3.808 1.00 0.00 H new ATOM 0 HA LYS A 16 3.963 2.541 -2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.997 4.313 -4.277 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.645 4.201 -3.691 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.314 4.089 -5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.624 2.480 -5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.366 4.064 -6.243 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.588 5.024 -7.054 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.408 2.050 -7.620 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.281 3.146 -8.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.240 2.802 -9.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.154 4.423 -9.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.246 3.361 -8.501 1.00 0.00 H new ATOM 325 N ARG A 17 3.496 0.210 -4.065 1.00 0.00 N ATOM 326 CA ARG A 17 2.727 -0.767 -4.815 1.00 0.00 C ATOM 327 C ARG A 17 2.295 -1.917 -3.903 1.00 0.00 C ATOM 328 O ARG A 17 1.161 -2.385 -3.982 1.00 0.00 O ATOM 329 CB ARG A 17 3.539 -1.329 -5.984 1.00 0.00 C ATOM 330 CG ARG A 17 4.899 -1.845 -5.508 1.00 0.00 C ATOM 331 CD ARG A 17 4.838 -3.340 -5.190 1.00 0.00 C ATOM 332 NE ARG A 17 5.920 -4.054 -5.904 1.00 0.00 N ATOM 333 CZ ARG A 17 5.822 -4.503 -7.173 1.00 0.00 C ATOM 334 NH1 ARG A 17 4.687 -4.316 -7.880 1.00 0.00 N ATOM 335 NH2 ARG A 17 6.851 -5.128 -7.713 1.00 0.00 N ATOM 0 H ARG A 17 3.807 -0.106 -3.146 1.00 0.00 H new ATOM 0 HA ARG A 17 1.846 -0.262 -5.210 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.985 -2.138 -6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.683 -0.554 -6.737 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.650 -1.664 -6.277 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.211 -1.293 -4.621 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.935 -3.496 -4.116 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.869 -3.743 -5.484 1.00 0.00 H new ATOM 0 HE ARG A 17 6.795 -4.217 -5.406 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.896 -3.832 -7.456 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.621 -4.658 -8.839 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.705 -5.266 -7.172 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.793 -5.473 -8.671 1.00 0.00 H new ATOM 348 N VAL A 18 3.224 -2.341 -3.059 1.00 0.00 N ATOM 349 CA VAL A 18 2.955 -3.428 -2.133 1.00 0.00 C ATOM 350 C VAL A 18 1.607 -3.188 -1.451 1.00 0.00 C ATOM 351 O VAL A 18 0.753 -4.074 -1.424 1.00 0.00 O ATOM 352 CB VAL A 18 4.112 -3.570 -1.142 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.056 -2.474 -0.076 1.00 0.00 C ATOM 354 CG2 VAL A 18 4.117 -4.958 -0.501 1.00 0.00 C ATOM 0 H VAL A 18 4.165 -1.951 -2.997 1.00 0.00 H new ATOM 0 HA VAL A 18 2.885 -4.376 -2.666 1.00 0.00 H new ATOM 0 HB VAL A 18 5.044 -3.454 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.889 -2.597 0.616 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.123 -1.497 -0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.116 -2.546 0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.949 -5.032 0.199 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.179 -5.116 0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.226 -5.716 -1.276 1.00 0.00 H new ATOM 364 N PHE A 19 1.458 -1.985 -0.914 1.00 0.00 N ATOM 365 CA PHE A 19 0.228 -1.617 -0.234 1.00 0.00 C ATOM 366 C PHE A 19 -0.994 -1.942 -1.095 1.00 0.00 C ATOM 367 O PHE A 19 -2.103 -2.082 -0.578 1.00 0.00 O ATOM 368 CB PHE A 19 0.283 -0.107 0.003 1.00 0.00 C ATOM 369 CG PHE A 19 1.603 0.382 0.604 1.00 0.00 C ATOM 370 CD1 PHE A 19 1.935 0.043 1.880 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.442 1.153 -0.135 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.161 0.496 2.437 1.00 0.00 C ATOM 373 CE2 PHE A 19 3.668 1.606 0.423 1.00 0.00 C ATOM 374 CZ PHE A 19 4.000 1.268 1.697 1.00 0.00 C ATOM 0 H PHE A 19 2.169 -1.254 -0.936 1.00 0.00 H new ATOM 0 HA PHE A 19 0.139 -2.173 0.699 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.115 0.405 -0.944 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.534 0.176 0.667 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.267 -0.569 2.468 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.177 1.422 -1.147 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.426 0.227 3.449 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.336 2.218 -0.165 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.931 1.613 2.122 1.00 0.00 H new ATOM 384 N ASN A 20 -0.751 -2.054 -2.392 1.00 0.00 N ATOM 385 CA ASN A 20 -1.819 -2.360 -3.330 1.00 0.00 C ATOM 386 C ASN A 20 -2.233 -3.823 -3.164 1.00 0.00 C ATOM 387 O ASN A 20 -3.398 -4.115 -2.899 1.00 0.00 O ATOM 388 CB ASN A 20 -1.356 -2.160 -4.774 1.00 0.00 C ATOM 389 CG ASN A 20 -2.536 -1.813 -5.685 1.00 0.00 C ATOM 390 OD1 ASN A 20 -3.686 -1.807 -5.278 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.188 -1.527 -6.936 1.00 0.00 N ATOM 0 H ASN A 20 0.169 -1.939 -2.816 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.654 -1.690 -3.123 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.614 -1.363 -4.815 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.869 -3.067 -5.133 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.903 -1.284 -7.621 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.206 -1.551 -7.210 1.00 0.00 H new ATOM 398 N ASP A 21 -1.257 -4.704 -3.327 1.00 0.00 N ATOM 399 CA ASP A 21 -1.506 -6.129 -3.198 1.00 0.00 C ATOM 400 C ASP A 21 -2.196 -6.403 -1.860 1.00 0.00 C ATOM 401 O ASP A 21 -3.289 -6.966 -1.824 1.00 0.00 O ATOM 402 CB ASP A 21 -0.198 -6.922 -3.227 1.00 0.00 C ATOM 403 CG ASP A 21 0.503 -6.963 -4.586 1.00 0.00 C ATOM 404 OD1 ASP A 21 1.023 -8.008 -5.006 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.503 -5.847 -5.233 1.00 0.00 O ATOM 0 H ASP A 21 -0.292 -4.458 -3.547 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.133 -6.438 -4.034 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.486 -6.493 -2.495 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.403 -7.944 -2.910 1.00 0.00 H new ATOM 411 N ALA A 22 -1.528 -5.992 -0.791 1.00 0.00 N ATOM 412 CA ALA A 22 -2.063 -6.187 0.546 1.00 0.00 C ATOM 413 C ALA A 22 -3.448 -5.543 0.634 1.00 0.00 C ATOM 414 O ALA A 22 -4.229 -5.862 1.530 1.00 0.00 O ATOM 415 CB ALA A 22 -1.086 -5.614 1.574 1.00 0.00 C ATOM 0 H ALA A 22 -0.622 -5.525 -0.824 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.179 -7.249 0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.486 -5.760 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.127 -6.125 1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.948 -4.549 1.390 1.00 0.00 H new ATOM 421 N ARG A 23 -3.711 -4.647 -0.306 1.00 0.00 N ATOM 422 CA ARG A 23 -4.988 -3.956 -0.344 1.00 0.00 C ATOM 423 C ARG A 23 -5.962 -4.691 -1.269 1.00 0.00 C ATOM 424 O ARG A 23 -6.475 -4.110 -2.224 1.00 0.00 O ATOM 425 CB ARG A 23 -4.820 -2.516 -0.834 1.00 0.00 C ATOM 426 CG ARG A 23 -4.492 -1.577 0.330 1.00 0.00 C ATOM 427 CD ARG A 23 -5.747 -1.254 1.143 1.00 0.00 C ATOM 428 NE ARG A 23 -5.604 0.071 1.787 1.00 0.00 N ATOM 429 CZ ARG A 23 -5.842 1.245 1.164 1.00 0.00 C ATOM 430 NH1 ARG A 23 -6.236 1.268 -0.128 1.00 0.00 N ATOM 431 NH2 ARG A 23 -5.682 2.370 1.836 1.00 0.00 N ATOM 0 H ARG A 23 -3.061 -4.384 -1.047 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.387 -3.939 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.024 -2.471 -1.578 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.735 -2.186 -1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.745 -2.039 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.055 -0.655 -0.054 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.623 -1.260 0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.907 -2.021 1.901 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.307 0.099 2.762 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.356 0.394 -0.640 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.414 2.159 -0.591 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.383 2.344 2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.858 3.266 1.380 1.00 0.00 H new ATOM 444 N ASP A 24 -6.187 -5.957 -0.952 1.00 0.00 N ATOM 445 CA ASP A 24 -7.090 -6.777 -1.742 1.00 0.00 C ATOM 446 C ASP A 24 -7.855 -7.723 -0.815 1.00 0.00 C ATOM 447 O ASP A 24 -9.041 -7.523 -0.559 1.00 0.00 O ATOM 448 CB ASP A 24 -6.319 -7.626 -2.754 1.00 0.00 C ATOM 449 CG ASP A 24 -6.088 -6.963 -4.113 1.00 0.00 C ATOM 450 OD1 ASP A 24 -4.978 -7.004 -4.664 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.122 -6.376 -4.616 1.00 0.00 O ATOM 0 H ASP A 24 -5.760 -6.435 -0.159 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.771 -6.113 -2.274 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.351 -7.886 -2.325 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.860 -8.559 -2.909 1.00 0.00 H new ATOM 457 N ILE A 25 -7.145 -8.735 -0.338 1.00 0.00 N ATOM 458 CA ILE A 25 -7.742 -9.714 0.555 1.00 0.00 C ATOM 459 C ILE A 25 -6.640 -10.393 1.371 1.00 0.00 C ATOM 460 O ILE A 25 -6.645 -10.331 2.600 1.00 0.00 O ATOM 461 CB ILE A 25 -8.618 -10.692 -0.231 1.00 0.00 C ATOM 462 CG1 ILE A 25 -10.027 -10.131 -0.427 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.636 -12.068 0.437 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.280 -9.784 -1.896 1.00 0.00 C ATOM 0 H ILE A 25 -6.161 -8.898 -0.553 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.409 -9.225 1.265 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.183 -10.820 -1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.763 -10.861 -0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.157 -9.241 0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.265 -12.745 -0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.622 -12.464 0.481 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.034 -11.977 1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.289 -9.387 -2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.558 -9.036 -2.223 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.174 -10.681 -2.505 1.00 0.00 H new ATOM 476 N ILE A 26 -5.723 -11.025 0.655 1.00 0.00 N ATOM 477 CA ILE A 26 -4.617 -11.715 1.298 1.00 0.00 C ATOM 478 C ILE A 26 -3.321 -11.398 0.550 1.00 0.00 C ATOM 479 O ILE A 26 -2.463 -12.265 0.390 1.00 0.00 O ATOM 480 CB ILE A 26 -4.911 -13.213 1.408 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.138 -13.467 2.287 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.683 -13.978 1.903 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.143 -14.375 1.576 1.00 0.00 C ATOM 0 H ILE A 26 -5.722 -11.074 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.491 -11.362 2.321 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.144 -13.590 0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.828 -13.926 3.226 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.613 -12.518 2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.919 -15.040 1.972 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.859 -13.834 1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.394 -13.606 2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.005 -14.540 2.222 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.469 -13.902 0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.672 -15.331 1.349 1.00 0.00 H new ATOM 495 N GLN A 27 -3.217 -10.152 0.113 1.00 0.00 N ATOM 496 CA GLN A 27 -2.039 -9.708 -0.614 1.00 0.00 C ATOM 497 C GLN A 27 -1.977 -10.383 -1.986 1.00 0.00 C ATOM 498 O GLN A 27 -1.168 -10.003 -2.831 1.00 0.00 O ATOM 499 CB GLN A 27 -0.766 -9.979 0.189 1.00 0.00 C ATOM 500 CG GLN A 27 0.481 -9.615 -0.620 1.00 0.00 C ATOM 501 CD GLN A 27 1.745 -9.751 0.230 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.759 -10.388 1.271 1.00 0.00 O ATOM 503 NE2 GLN A 27 2.804 -9.120 -0.269 1.00 0.00 N ATOM 0 H GLN A 27 -3.930 -9.435 0.248 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.112 -8.631 -0.764 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.785 -9.402 1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.727 -11.031 0.471 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.554 -10.263 -1.493 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.394 -8.593 -0.988 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.724 -8.604 -1.145 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.696 -9.152 0.225 1.00 0.00 H new ATOM 512 N ARG A 28 -2.841 -11.371 -2.164 1.00 0.00 N ATOM 513 CA ARG A 28 -2.894 -12.102 -3.419 1.00 0.00 C ATOM 514 C ARG A 28 -4.304 -12.648 -3.656 1.00 0.00 C ATOM 515 O ARG A 28 -4.527 -13.415 -4.591 1.00 0.00 O ATOM 516 CB ARG A 28 -1.897 -13.262 -3.423 1.00 0.00 C ATOM 517 CG ARG A 28 -0.541 -12.823 -2.867 1.00 0.00 C ATOM 518 CD ARG A 28 0.519 -13.902 -3.090 1.00 0.00 C ATOM 519 NE ARG A 28 1.308 -14.102 -1.854 1.00 0.00 N ATOM 520 CZ ARG A 28 2.508 -14.718 -1.813 1.00 0.00 C ATOM 521 NH1 ARG A 28 3.069 -15.202 -2.942 1.00 0.00 N ATOM 522 NH2 ARG A 28 3.126 -14.841 -0.653 1.00 0.00 N ATOM 0 H ARG A 28 -3.510 -11.683 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.630 -11.409 -4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.289 -14.085 -2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.773 -13.636 -4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.229 -11.897 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.632 -12.612 -1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.041 -14.837 -3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.178 -13.612 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 28 0.920 -13.752 -0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.585 -15.103 -3.835 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.976 -15.666 -2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.696 -14.473 0.196 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.034 -15.304 -0.605 1.00 0.00 H new ATOM 535 N MET A 29 -5.218 -12.231 -2.792 1.00 0.00 N ATOM 536 CA MET A 29 -6.600 -12.669 -2.895 1.00 0.00 C ATOM 537 C MET A 29 -6.680 -14.124 -3.362 1.00 0.00 C ATOM 538 O MET A 29 -7.446 -14.448 -4.269 1.00 0.00 O ATOM 539 CB MET A 29 -7.346 -11.773 -3.886 1.00 0.00 C ATOM 540 CG MET A 29 -6.488 -11.484 -5.119 1.00 0.00 C ATOM 541 SD MET A 29 -7.394 -10.460 -6.266 1.00 0.00 S ATOM 542 CE MET A 29 -7.991 -11.711 -7.392 1.00 0.00 C ATOM 0 H MET A 29 -5.029 -11.595 -2.018 1.00 0.00 H new ATOM 0 HA MET A 29 -7.059 -12.598 -1.909 1.00 0.00 H new ATOM 0 HB2 MET A 29 -8.275 -12.256 -4.190 1.00 0.00 H new ATOM 0 HB3 MET A 29 -7.618 -10.836 -3.400 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.566 -10.984 -4.822 1.00 0.00 H new ATOM 0 HG3 MET A 29 -6.202 -12.419 -5.601 1.00 0.00 H new ATOM 0 HE1 MET A 29 -8.582 -11.241 -8.178 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.144 -12.233 -7.838 1.00 0.00 H new ATOM 0 HE3 MET A 29 -8.612 -12.423 -6.849 1.00 0.00 H new ATOM 552 N HIS A 30 -5.879 -14.962 -2.722 1.00 0.00 N ATOM 553 CA HIS A 30 -5.850 -16.375 -3.060 1.00 0.00 C ATOM 554 C HIS A 30 -5.602 -16.539 -4.561 1.00 0.00 C ATOM 555 O HIS A 30 -6.340 -17.248 -5.241 1.00 0.00 O ATOM 556 CB HIS A 30 -7.129 -17.073 -2.591 1.00 0.00 C ATOM 557 CG HIS A 30 -6.992 -18.569 -2.439 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.923 -19.162 -1.790 1.00 0.00 N ATOM 559 CD2 HIS A 30 -7.800 -19.584 -2.857 1.00 0.00 C ATOM 560 CE1 HIS A 30 -6.090 -20.476 -1.822 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.254 -20.735 -2.485 1.00 0.00 N ATOM 0 H HIS A 30 -5.245 -14.690 -1.971 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.027 -16.861 -2.536 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.433 -16.647 -1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.928 -16.862 -3.302 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.727 -19.471 -3.399 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.423 -21.212 -1.398 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.641 -21.661 -2.665 1.00 0.00 H new ATOM 569 N LEU A 31 -4.559 -15.871 -5.031 1.00 0.00 N ATOM 570 CA LEU A 31 -4.204 -15.934 -6.439 1.00 0.00 C ATOM 571 C LEU A 31 -3.581 -17.297 -6.744 1.00 0.00 C ATOM 572 O LEU A 31 -3.707 -18.232 -5.954 1.00 0.00 O ATOM 573 CB LEU A 31 -3.310 -14.751 -6.820 1.00 0.00 C ATOM 574 CG LEU A 31 -3.943 -13.698 -7.731 1.00 0.00 C ATOM 575 CD1 LEU A 31 -3.025 -12.484 -7.885 1.00 0.00 C ATOM 576 CD2 LEU A 31 -4.326 -14.302 -9.084 1.00 0.00 C ATOM 0 H LEU A 31 -3.949 -15.284 -4.463 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.095 -15.844 -7.060 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.981 -14.260 -5.904 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.418 -15.139 -7.312 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.863 -13.349 -7.262 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.498 -11.750 -8.537 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.845 -12.037 -6.907 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.076 -12.798 -8.320 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.774 -13.532 -9.712 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.434 -14.696 -9.572 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.043 -15.109 -8.932 1.00 0.00 H new ATOM 588 N ARG A 32 -2.922 -17.368 -7.891 1.00 0.00 N ATOM 589 CA ARG A 32 -2.280 -18.602 -8.310 1.00 0.00 C ATOM 590 C ARG A 32 -0.806 -18.600 -7.900 1.00 0.00 C ATOM 591 O ARG A 32 0.038 -19.161 -8.597 1.00 0.00 O ATOM 592 CB ARG A 32 -2.381 -18.789 -9.825 1.00 0.00 C ATOM 593 CG ARG A 32 -2.735 -20.235 -10.177 1.00 0.00 C ATOM 594 CD ARG A 32 -4.181 -20.342 -10.666 1.00 0.00 C ATOM 595 NE ARG A 32 -4.227 -20.207 -12.139 1.00 0.00 N ATOM 596 CZ ARG A 32 -5.240 -20.660 -12.909 1.00 0.00 C ATOM 597 NH1 ARG A 32 -6.300 -21.282 -12.350 1.00 0.00 N ATOM 598 NH2 ARG A 32 -5.178 -20.486 -14.216 1.00 0.00 N ATOM 0 H ARG A 32 -2.819 -16.591 -8.543 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.796 -19.427 -7.819 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.139 -18.117 -10.228 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.434 -18.519 -10.292 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.058 -20.601 -10.949 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.595 -20.871 -9.303 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.605 -21.301 -10.367 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.789 -19.566 -10.202 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.445 -19.743 -12.601 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.340 -21.413 -11.339 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.061 -21.621 -12.939 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.373 -20.015 -14.630 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.935 -20.822 -14.812 1.00 0.00 H new ATOM 611 N GLN A 33 -0.541 -17.962 -6.769 1.00 0.00 N ATOM 612 CA GLN A 33 0.817 -17.878 -6.257 1.00 0.00 C ATOM 613 C GLN A 33 1.036 -18.923 -5.162 1.00 0.00 C ATOM 614 O GLN A 33 1.704 -18.652 -4.165 1.00 0.00 O ATOM 615 CB GLN A 33 1.122 -16.470 -5.742 1.00 0.00 C ATOM 616 CG GLN A 33 2.341 -15.878 -6.453 1.00 0.00 C ATOM 617 CD GLN A 33 1.916 -14.869 -7.521 1.00 0.00 C ATOM 618 OE1 GLN A 33 2.385 -13.744 -7.570 1.00 0.00 O ATOM 619 NE2 GLN A 33 1.004 -15.333 -8.372 1.00 0.00 N ATOM 0 H GLN A 33 -1.243 -17.498 -6.193 1.00 0.00 H new ATOM 0 HA GLN A 33 1.507 -18.087 -7.074 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.257 -15.826 -5.899 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.304 -16.503 -4.668 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.990 -15.391 -5.725 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.922 -16.677 -6.913 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.653 -16.286 -8.274 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.656 -14.736 -9.122 1.00 0.00 H new ATOM 628 N TYR A 34 0.461 -20.096 -5.383 1.00 0.00 N ATOM 629 CA TYR A 34 0.586 -21.183 -4.427 1.00 0.00 C ATOM 630 C TYR A 34 1.857 -21.996 -4.683 1.00 0.00 C ATOM 631 O TYR A 34 1.839 -23.223 -4.609 1.00 0.00 O ATOM 632 CB TYR A 34 -0.632 -22.082 -4.650 1.00 0.00 C ATOM 633 CG TYR A 34 -0.463 -23.089 -5.788 1.00 0.00 C ATOM 634 CD1 TYR A 34 0.366 -22.796 -6.851 1.00 0.00 C ATOM 635 CD2 TYR A 34 -1.141 -24.291 -5.752 1.00 0.00 C ATOM 636 CE1 TYR A 34 0.526 -23.745 -7.923 1.00 0.00 C ATOM 637 CE2 TYR A 34 -0.981 -25.240 -6.824 1.00 0.00 C ATOM 638 CZ TYR A 34 -0.156 -24.921 -7.856 1.00 0.00 C ATOM 639 OH TYR A 34 -0.006 -25.816 -8.868 1.00 0.00 O ATOM 0 H TYR A 34 -0.093 -20.317 -6.210 1.00 0.00 H new ATOM 0 HA TYR A 34 0.640 -20.795 -3.410 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.844 -22.624 -3.728 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.499 -21.456 -4.859 1.00 0.00 H new ATOM 0 HD1 TYR A 34 0.895 -21.855 -6.880 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.791 -24.520 -4.921 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.172 -23.528 -8.761 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.505 -26.184 -6.808 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.551 -26.610 -8.686 1.00 0.00 H new ATOM 649 N GLU A 35 2.929 -21.277 -4.980 1.00 0.00 N ATOM 650 CA GLU A 35 4.207 -21.915 -5.248 1.00 0.00 C ATOM 651 C GLU A 35 4.629 -22.779 -4.056 1.00 0.00 C ATOM 652 O GLU A 35 3.798 -23.148 -3.229 1.00 0.00 O ATOM 653 CB GLU A 35 5.281 -20.877 -5.579 1.00 0.00 C ATOM 654 CG GLU A 35 6.255 -21.412 -6.631 1.00 0.00 C ATOM 655 CD GLU A 35 7.663 -20.861 -6.404 1.00 0.00 C ATOM 656 OE1 GLU A 35 8.042 -20.579 -5.257 1.00 0.00 O ATOM 657 OE2 GLU A 35 8.377 -20.730 -7.471 1.00 0.00 O ATOM 0 H GLU A 35 2.939 -20.259 -5.041 1.00 0.00 H new ATOM 0 HA GLU A 35 4.092 -22.561 -6.119 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.810 -19.965 -5.945 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.827 -20.612 -4.674 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.276 -22.501 -6.592 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.908 -21.135 -7.627 1.00 0.00 H new ATOM 665 N LEU A 36 5.920 -23.074 -4.008 1.00 0.00 N ATOM 666 CA LEU A 36 6.462 -23.887 -2.932 1.00 0.00 C ATOM 667 C LEU A 36 5.810 -23.475 -1.611 1.00 0.00 C ATOM 668 O LEU A 36 5.678 -24.291 -0.700 1.00 0.00 O ATOM 669 CB LEU A 36 7.989 -23.805 -2.917 1.00 0.00 C ATOM 670 CG LEU A 36 8.593 -22.691 -2.060 1.00 0.00 C ATOM 671 CD1 LEU A 36 8.023 -21.326 -2.454 1.00 0.00 C ATOM 672 CD2 LEU A 36 8.405 -22.982 -0.570 1.00 0.00 C ATOM 0 H LEU A 36 6.606 -22.765 -4.696 1.00 0.00 H new ATOM 0 HA LEU A 36 6.224 -24.939 -3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.381 -24.759 -2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.336 -23.676 -3.942 1.00 0.00 H new ATOM 0 HG LEU A 36 9.666 -22.659 -2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.469 -20.552 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 36 8.252 -21.125 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.942 -21.328 -2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.843 -22.175 0.017 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.341 -23.057 -0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.896 -23.922 -0.318 1.00 0.00 H new ATOM 684 N LEU A 37 5.421 -22.210 -1.548 1.00 0.00 N ATOM 685 CA LEU A 37 4.788 -21.680 -0.353 1.00 0.00 C ATOM 686 C LEU A 37 3.852 -22.739 0.235 1.00 0.00 C ATOM 687 O LEU A 37 3.174 -22.490 1.231 1.00 0.00 O ATOM 688 CB LEU A 37 4.094 -20.350 -0.658 1.00 0.00 C ATOM 689 CG LEU A 37 4.734 -19.105 -0.041 1.00 0.00 C ATOM 690 CD1 LEU A 37 4.391 -17.854 -0.852 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.339 -18.959 1.430 1.00 0.00 C ATOM 0 H LEU A 37 5.532 -21.537 -2.306 1.00 0.00 H new ATOM 0 HA LEU A 37 5.537 -21.456 0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.061 -20.219 -1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.062 -20.413 -0.313 1.00 0.00 H new ATOM 0 HG LEU A 37 5.817 -19.224 -0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.858 -16.983 -0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.760 -17.968 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.310 -17.718 -0.871 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.807 -18.066 1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.255 -18.871 1.509 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.673 -19.836 1.985 1.00 0.00 H new TER 703 LEU A 37