USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 485 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 16 SER OG : rot -77:sc= 0.518 USER MOD Set 1.2: A 33 TYR OH : rot 176:sc= 0.465 USER MOD Single : A 1 ARG N :NH3+ -157:sc= -0.0324 (180deg=-0.304) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0879) USER MOD Single : A 4 GLN : amide:sc= -0.182 K(o=-0.18,f=-1.7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.384 K(o=-0.38,f=-2.2) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= -0.151 (180deg=-0.208) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.018 K(o=-0.018,f=-2.6!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-0.84) USER MOD Single : A 34 LYS NZ :NH3+ 155:sc= 1.25 (180deg=0.299) USER MOD Single : A 36 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.077) USER MOD Single : A 37 ASN : amide:sc= 0.542 K(o=0.54,f=-0.016) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0603 USER MOD Single : A 40 SER OG : rot 180:sc= 0.00188 USER MOD Single : A 42 MET CE :methyl -161:sc= -0.0407 (180deg=-0.445) USER MOD Single : A 44 LYS NZ :NH3+ 168:sc=-0.00574 (180deg=-0.144) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl 180:sc=-0.00247 (180deg=-0.00247) USER MOD Single : A 51 LYS NZ :NH3+ 152:sc= 1.29 (180deg=1.16) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.159 20.410 -0.648 1.00 0.00 N ATOM 2 CA ARG A 1 -4.734 19.065 -0.212 1.00 0.00 C ATOM 3 C ARG A 1 -5.704 18.013 -0.751 1.00 0.00 C ATOM 4 O ARG A 1 -6.851 17.937 -0.303 1.00 0.00 O ATOM 5 CB ARG A 1 -4.666 18.988 1.322 1.00 0.00 C ATOM 6 CG ARG A 1 -3.463 19.790 1.846 1.00 0.00 C ATOM 7 CD ARG A 1 -2.194 18.930 1.808 1.00 0.00 C ATOM 8 NE ARG A 1 -2.234 17.884 2.841 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.212 17.039 3.071 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.098 17.111 2.330 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.310 16.123 4.043 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.343 21.054 -0.632 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.540 20.357 -1.614 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.894 20.767 -0.005 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.738 18.869 -0.609 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.588 19.379 1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.583 17.948 1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.322 20.685 1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.655 20.122 2.866 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.091 18.471 0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.318 19.561 1.958 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.076 17.795 3.410 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.023 17.808 1.589 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.675 16.469 2.507 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.158 16.067 4.607 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.537 15.482 4.219 1.00 0.00 H new ATOM 27 N LYS A 2 -5.241 17.205 -1.713 1.00 0.00 N ATOM 28 CA LYS A 2 -6.057 16.160 -2.312 1.00 0.00 C ATOM 29 C LYS A 2 -6.065 14.931 -1.405 1.00 0.00 C ATOM 30 O LYS A 2 -5.068 14.216 -1.317 1.00 0.00 O ATOM 31 CB LYS A 2 -5.495 15.803 -3.693 1.00 0.00 C ATOM 32 CG LYS A 2 -5.857 16.893 -4.703 1.00 0.00 C ATOM 33 CD LYS A 2 -5.308 16.511 -6.082 1.00 0.00 C ATOM 34 CE LYS A 2 -5.752 17.538 -7.130 1.00 0.00 C ATOM 35 NZ LYS A 2 -7.190 17.403 -7.438 1.00 0.00 N ATOM 0 H LYS A 2 -4.295 17.262 -2.091 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.081 16.514 -2.428 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.412 15.693 -3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.896 14.844 -4.021 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.939 17.015 -4.751 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.442 17.850 -4.386 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.220 16.462 -6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.663 15.519 -6.361 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.549 18.545 -6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.169 17.406 -8.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.421 17.976 -8.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.412 16.405 -7.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.751 17.733 -6.627 1.00 0.00 H new ATOM 49 N ARG A 3 -7.197 14.687 -0.736 1.00 0.00 N ATOM 50 CA ARG A 3 -7.341 13.542 0.153 1.00 0.00 C ATOM 51 C ARG A 3 -7.683 12.296 -0.669 1.00 0.00 C ATOM 52 O ARG A 3 -8.824 11.839 -0.674 1.00 0.00 O ATOM 53 CB ARG A 3 -8.414 13.837 1.217 1.00 0.00 C ATOM 54 CG ARG A 3 -9.771 14.165 0.564 1.00 0.00 C ATOM 55 CD ARG A 3 -10.381 15.404 1.224 1.00 0.00 C ATOM 56 NE ARG A 3 -9.561 16.596 0.970 1.00 0.00 N ATOM 57 CZ ARG A 3 -9.919 17.830 1.358 1.00 0.00 C ATOM 58 NH1 ARG A 3 -11.060 18.021 2.036 1.00 0.00 N ATOM 59 NH2 ARG A 3 -9.132 18.872 1.066 1.00 0.00 N ATOM 0 H ARG A 3 -8.028 15.275 -0.798 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.402 13.355 0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.523 12.975 1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.094 14.674 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.638 14.339 -0.504 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.448 13.317 0.667 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.389 15.564 0.842 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.469 15.242 2.298 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.677 16.480 0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.660 17.227 2.259 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.328 18.961 2.329 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.264 18.727 0.550 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.400 19.812 1.359 1.00 0.00 H new ATOM 73 N GLN A 4 -6.680 11.751 -1.367 1.00 0.00 N ATOM 74 CA GLN A 4 -6.863 10.568 -2.193 1.00 0.00 C ATOM 75 C GLN A 4 -7.119 9.351 -1.302 1.00 0.00 C ATOM 76 O GLN A 4 -6.178 8.718 -0.823 1.00 0.00 O ATOM 77 CB GLN A 4 -5.616 10.352 -3.064 1.00 0.00 C ATOM 78 CG GLN A 4 -5.400 11.554 -3.996 1.00 0.00 C ATOM 79 CD GLN A 4 -6.607 11.781 -4.902 1.00 0.00 C ATOM 80 OE1 GLN A 4 -7.261 12.817 -4.820 1.00 0.00 O ATOM 81 NE2 GLN A 4 -6.900 10.810 -5.767 1.00 0.00 N ATOM 0 H GLN A 4 -5.729 12.119 -1.371 1.00 0.00 H new ATOM 0 HA GLN A 4 -7.725 10.705 -2.846 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.741 10.214 -2.429 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.729 9.442 -3.653 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.216 12.449 -3.401 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.512 11.388 -4.606 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.328 9.966 -5.800 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.696 10.911 -6.396 1.00 0.00 H new ATOM 90 N ALA A 5 -8.400 9.030 -1.084 1.00 0.00 N ATOM 91 CA ALA A 5 -8.789 7.898 -0.259 1.00 0.00 C ATOM 92 C ALA A 5 -8.398 6.590 -0.946 1.00 0.00 C ATOM 93 O ALA A 5 -8.320 6.529 -2.173 1.00 0.00 O ATOM 94 CB ALA A 5 -10.297 7.948 -0.014 1.00 0.00 C ATOM 0 H ALA A 5 -9.186 9.549 -1.475 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.271 7.948 0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.593 7.101 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.552 8.877 0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.822 7.902 -0.968 1.00 0.00 H new ATOM 100 N TRP A 6 -8.153 5.551 -0.140 1.00 0.00 N ATOM 101 CA TRP A 6 -7.764 4.239 -0.641 1.00 0.00 C ATOM 102 C TRP A 6 -8.858 3.221 -0.325 1.00 0.00 C ATOM 103 O TRP A 6 -9.791 3.516 0.424 1.00 0.00 O ATOM 104 CB TRP A 6 -6.442 3.826 0.016 1.00 0.00 C ATOM 105 CG TRP A 6 -5.217 4.059 -0.811 1.00 0.00 C ATOM 106 CD1 TRP A 6 -5.039 5.049 -1.706 1.00 0.00 C ATOM 107 CD2 TRP A 6 -3.977 3.293 -0.835 1.00 0.00 C ATOM 108 NE1 TRP A 6 -3.800 4.967 -2.292 1.00 0.00 N ATOM 109 CE2 TRP A 6 -3.092 3.890 -1.789 1.00 0.00 C ATOM 110 CE3 TRP A 6 -3.503 2.151 -0.151 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -1.816 3.381 -2.046 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -2.216 1.637 -0.407 1.00 0.00 C ATOM 113 CH2 TRP A 6 -1.375 2.253 -1.350 1.00 0.00 C ATOM 0 H TRP A 6 -8.220 5.601 0.877 1.00 0.00 H new ATOM 0 HA TRP A 6 -7.631 4.278 -1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.336 4.370 0.954 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.495 2.767 0.267 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.774 5.807 -1.933 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.450 5.611 -3.001 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.135 1.666 0.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.177 3.855 -2.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.873 0.762 0.126 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.389 1.854 -1.536 1.00 0.00 H new ATOM 124 N LEU A 7 -8.734 2.020 -0.900 1.00 0.00 N ATOM 125 CA LEU A 7 -9.688 0.947 -0.675 1.00 0.00 C ATOM 126 C LEU A 7 -9.221 0.107 0.510 1.00 0.00 C ATOM 127 O LEU A 7 -8.024 -0.107 0.681 1.00 0.00 O ATOM 128 CB LEU A 7 -9.797 0.079 -1.938 1.00 0.00 C ATOM 129 CG LEU A 7 -10.222 0.928 -3.148 1.00 0.00 C ATOM 130 CD1 LEU A 7 -10.237 0.047 -4.399 1.00 0.00 C ATOM 131 CD2 LEU A 7 -11.621 1.510 -2.921 1.00 0.00 C ATOM 0 H LEU A 7 -7.971 1.773 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.671 1.363 -0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.838 -0.398 -2.141 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.522 -0.719 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.514 1.747 -3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.538 0.643 -5.260 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.240 -0.360 -4.569 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.944 -0.771 -4.260 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.910 2.109 -3.784 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.336 0.698 -2.787 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.614 2.138 -2.030 1.00 0.00 H new ATOM 143 N TRP A 8 -10.177 -0.367 1.325 1.00 0.00 N ATOM 144 CA TRP A 8 -9.879 -1.178 2.503 1.00 0.00 C ATOM 145 C TRP A 8 -8.896 -2.298 2.153 1.00 0.00 C ATOM 146 O TRP A 8 -8.002 -2.610 2.942 1.00 0.00 O ATOM 147 CB TRP A 8 -11.188 -1.755 3.062 1.00 0.00 C ATOM 148 CG TRP A 8 -11.840 -2.803 2.208 1.00 0.00 C ATOM 149 CD1 TRP A 8 -11.735 -4.132 2.387 1.00 0.00 C ATOM 150 CD2 TRP A 8 -12.702 -2.640 1.037 1.00 0.00 C ATOM 151 NE1 TRP A 8 -12.451 -4.817 1.435 1.00 0.00 N ATOM 152 CE2 TRP A 8 -13.073 -3.941 0.565 1.00 0.00 C ATOM 153 CE3 TRP A 8 -13.211 -1.532 0.318 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -13.895 -4.128 -0.550 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -14.040 -1.719 -0.811 1.00 0.00 C ATOM 156 CH2 TRP A 8 -14.379 -3.013 -1.242 1.00 0.00 C ATOM 0 H TRP A 8 -11.172 -0.196 1.182 1.00 0.00 H new ATOM 0 HA TRP A 8 -9.410 -0.553 3.263 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -10.988 -2.183 4.044 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -11.894 -0.937 3.208 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -11.163 -4.599 3.175 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -12.515 -5.833 1.378 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -12.962 -0.530 0.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -14.154 -5.125 -0.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -14.416 -0.860 -1.347 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -15.012 -3.146 -2.106 1.00 0.00 H new ATOM 167 N GLU A 9 -9.065 -2.894 0.968 1.00 0.00 N ATOM 168 CA GLU A 9 -8.199 -3.960 0.499 1.00 0.00 C ATOM 169 C GLU A 9 -6.754 -3.473 0.462 1.00 0.00 C ATOM 170 O GLU A 9 -5.909 -3.998 1.174 1.00 0.00 O ATOM 171 CB GLU A 9 -8.666 -4.400 -0.894 1.00 0.00 C ATOM 172 CG GLU A 9 -9.780 -5.449 -0.761 1.00 0.00 C ATOM 173 CD GLU A 9 -9.219 -6.868 -0.845 1.00 0.00 C ATOM 174 OE1 GLU A 9 -8.073 -7.060 -0.385 1.00 0.00 O ATOM 175 OE2 GLU A 9 -9.946 -7.739 -1.372 1.00 0.00 O ATOM 0 H GLU A 9 -9.807 -2.645 0.314 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.250 -4.812 1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.030 -3.539 -1.455 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.828 -4.815 -1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.297 -5.316 0.189 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.518 -5.300 -1.549 1.00 0.00 H new ATOM 182 N GLU A 10 -6.477 -2.469 -0.373 1.00 0.00 N ATOM 183 CA GLU A 10 -5.133 -1.932 -0.524 1.00 0.00 C ATOM 184 C GLU A 10 -4.574 -1.469 0.824 1.00 0.00 C ATOM 185 O GLU A 10 -3.418 -1.739 1.134 1.00 0.00 O ATOM 186 CB GLU A 10 -5.164 -0.776 -1.524 1.00 0.00 C ATOM 187 CG GLU A 10 -5.581 -1.299 -2.902 1.00 0.00 C ATOM 188 CD GLU A 10 -5.142 -0.342 -4.001 1.00 0.00 C ATOM 189 OE1 GLU A 10 -5.282 0.881 -3.782 1.00 0.00 O ATOM 190 OE2 GLU A 10 -4.668 -0.849 -5.041 1.00 0.00 O ATOM 0 H GLU A 10 -7.176 -2.011 -0.958 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.475 -2.716 -0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.863 -0.010 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.182 -0.307 -1.584 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.140 -2.281 -3.072 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.663 -1.426 -2.935 1.00 0.00 H new ATOM 197 N ASP A 11 -5.394 -0.770 1.621 1.00 0.00 N ATOM 198 CA ASP A 11 -4.969 -0.266 2.923 1.00 0.00 C ATOM 199 C ASP A 11 -4.432 -1.407 3.788 1.00 0.00 C ATOM 200 O ASP A 11 -3.290 -1.358 4.243 1.00 0.00 O ATOM 201 CB ASP A 11 -6.153 0.421 3.619 1.00 0.00 C ATOM 202 CG ASP A 11 -6.467 1.771 2.985 1.00 0.00 C ATOM 203 OD1 ASP A 11 -5.520 2.574 2.859 1.00 0.00 O ATOM 204 OD2 ASP A 11 -7.650 1.978 2.645 1.00 0.00 O ATOM 0 H ASP A 11 -6.359 -0.543 1.380 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.168 0.459 2.780 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.032 -0.221 3.563 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.925 0.558 4.676 1.00 0.00 H new ATOM 209 N LYS A 12 -5.260 -2.430 4.023 1.00 0.00 N ATOM 210 CA LYS A 12 -4.876 -3.562 4.857 1.00 0.00 C ATOM 211 C LYS A 12 -3.703 -4.312 4.228 1.00 0.00 C ATOM 212 O LYS A 12 -2.746 -4.667 4.919 1.00 0.00 O ATOM 213 CB LYS A 12 -6.079 -4.501 5.025 1.00 0.00 C ATOM 214 CG LYS A 12 -7.212 -3.798 5.788 1.00 0.00 C ATOM 215 CD LYS A 12 -6.893 -3.751 7.286 1.00 0.00 C ATOM 216 CE LYS A 12 -8.077 -3.141 8.040 1.00 0.00 C ATOM 217 NZ LYS A 12 -7.808 -3.074 9.487 1.00 0.00 N ATOM 0 H LYS A 12 -6.204 -2.493 3.643 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.564 -3.197 5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.437 -4.821 4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.774 -5.399 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.345 -2.786 5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.152 -4.326 5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.690 -4.756 7.657 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.994 -3.159 7.459 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.279 -2.140 7.658 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.972 -3.737 7.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.627 -2.657 9.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.639 -4.033 9.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.968 -2.486 9.657 1.00 0.00 H new ATOM 231 N ASN A 13 -3.786 -4.556 2.917 1.00 0.00 N ATOM 232 CA ASN A 13 -2.766 -5.292 2.186 1.00 0.00 C ATOM 233 C ASN A 13 -1.406 -4.597 2.299 1.00 0.00 C ATOM 234 O ASN A 13 -0.379 -5.265 2.347 1.00 0.00 O ATOM 235 CB ASN A 13 -3.189 -5.422 0.716 1.00 0.00 C ATOM 236 CG ASN A 13 -4.405 -6.335 0.561 1.00 0.00 C ATOM 237 OD1 ASN A 13 -4.890 -6.906 1.537 1.00 0.00 O ATOM 238 ND2 ASN A 13 -4.899 -6.473 -0.669 1.00 0.00 N ATOM 0 H ASN A 13 -4.566 -4.246 2.337 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.665 -6.287 2.620 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.420 -4.435 0.314 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.359 -5.818 0.131 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.710 -7.070 -0.829 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.466 -5.981 -1.451 1.00 0.00 H new ATOM 245 N LEU A 14 -1.391 -3.262 2.339 1.00 0.00 N ATOM 246 CA LEU A 14 -0.146 -2.513 2.438 1.00 0.00 C ATOM 247 C LEU A 14 0.535 -2.803 3.773 1.00 0.00 C ATOM 248 O LEU A 14 1.723 -3.117 3.809 1.00 0.00 O ATOM 249 CB LEU A 14 -0.441 -1.011 2.304 1.00 0.00 C ATOM 250 CG LEU A 14 0.869 -0.212 2.180 1.00 0.00 C ATOM 251 CD1 LEU A 14 1.531 -0.485 0.824 1.00 0.00 C ATOM 252 CD2 LEU A 14 0.560 1.280 2.299 1.00 0.00 C ATOM 0 H LEU A 14 -2.229 -2.682 2.304 1.00 0.00 H new ATOM 0 HA LEU A 14 0.525 -2.818 1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.066 -0.834 1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.003 -0.666 3.172 1.00 0.00 H new ATOM 0 HG LEU A 14 1.549 -0.518 2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.456 0.086 0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.753 -1.548 0.735 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.855 -0.187 0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.484 1.851 2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.125 1.574 1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.100 1.480 3.267 1.00 0.00 H new ATOM 264 N ARG A 15 -0.219 -2.690 4.870 1.00 0.00 N ATOM 265 CA ARG A 15 0.323 -2.886 6.206 1.00 0.00 C ATOM 266 C ARG A 15 0.931 -4.281 6.344 1.00 0.00 C ATOM 267 O ARG A 15 2.132 -4.408 6.576 1.00 0.00 O ATOM 268 CB ARG A 15 -0.778 -2.663 7.251 1.00 0.00 C ATOM 269 CG ARG A 15 -1.337 -1.237 7.140 1.00 0.00 C ATOM 270 CD ARG A 15 -2.450 -1.035 8.174 1.00 0.00 C ATOM 271 NE ARG A 15 -1.913 -0.506 9.438 1.00 0.00 N ATOM 272 CZ ARG A 15 -1.786 0.813 9.694 1.00 0.00 C ATOM 273 NH1 ARG A 15 -2.009 1.714 8.730 1.00 0.00 N ATOM 274 NH2 ARG A 15 -1.437 1.223 10.917 1.00 0.00 N ATOM 0 H ARG A 15 -1.213 -2.462 4.852 1.00 0.00 H new ATOM 0 HA ARG A 15 1.118 -2.159 6.375 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.579 -3.387 7.105 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.378 -2.827 8.252 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.541 -0.511 7.302 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.725 -1.066 6.136 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.198 -0.348 7.778 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.955 -1.983 8.359 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.622 -1.169 10.156 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.277 1.405 7.795 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.911 2.709 8.930 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.267 0.540 11.655 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.340 2.219 11.113 1.00 0.00 H new ATOM 288 N SER A 16 0.106 -5.325 6.213 1.00 0.00 N ATOM 289 CA SER A 16 0.574 -6.695 6.374 1.00 0.00 C ATOM 290 C SER A 16 1.605 -7.045 5.297 1.00 0.00 C ATOM 291 O SER A 16 2.583 -7.733 5.581 1.00 0.00 O ATOM 292 CB SER A 16 -0.619 -7.652 6.323 1.00 0.00 C ATOM 293 OG SER A 16 -1.284 -7.527 5.085 1.00 0.00 O ATOM 0 H SER A 16 -0.887 -5.242 5.996 1.00 0.00 H new ATOM 0 HA SER A 16 1.063 -6.794 7.343 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.279 -8.678 6.461 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.307 -7.432 7.139 1.00 0.00 H new ATOM 0 HG SER A 16 -1.832 -6.715 5.089 1.00 0.00 H new ATOM 299 N GLY A 17 1.383 -6.573 4.065 1.00 0.00 N ATOM 300 CA GLY A 17 2.278 -6.854 2.953 1.00 0.00 C ATOM 301 C GLY A 17 3.698 -6.392 3.261 1.00 0.00 C ATOM 302 O GLY A 17 4.628 -7.195 3.234 1.00 0.00 O ATOM 0 H GLY A 17 0.583 -5.991 3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.278 -7.924 2.743 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.916 -6.353 2.055 1.00 0.00 H new ATOM 306 N VAL A 18 3.870 -5.096 3.546 1.00 0.00 N ATOM 307 CA VAL A 18 5.187 -4.537 3.820 1.00 0.00 C ATOM 308 C VAL A 18 5.818 -5.219 5.035 1.00 0.00 C ATOM 309 O VAL A 18 7.013 -5.494 5.031 1.00 0.00 O ATOM 310 CB VAL A 18 5.072 -3.021 4.041 1.00 0.00 C ATOM 311 CG1 VAL A 18 6.433 -2.461 4.466 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.637 -2.339 2.741 1.00 0.00 C ATOM 0 H VAL A 18 3.109 -4.419 3.591 1.00 0.00 H new ATOM 0 HA VAL A 18 5.835 -4.717 2.962 1.00 0.00 H new ATOM 0 HB VAL A 18 4.333 -2.830 4.819 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.351 -1.385 4.623 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.750 -2.940 5.393 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.168 -2.659 3.686 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.557 -1.264 2.903 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.375 -2.535 1.963 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.669 -2.732 2.430 1.00 0.00 H new ATOM 322 N ARG A 19 5.023 -5.492 6.077 1.00 0.00 N ATOM 323 CA ARG A 19 5.539 -6.128 7.282 1.00 0.00 C ATOM 324 C ARG A 19 6.072 -7.530 6.954 1.00 0.00 C ATOM 325 O ARG A 19 7.115 -7.932 7.466 1.00 0.00 O ATOM 326 CB ARG A 19 4.432 -6.201 8.347 1.00 0.00 C ATOM 327 CG ARG A 19 4.992 -5.827 9.728 1.00 0.00 C ATOM 328 CD ARG A 19 6.113 -6.791 10.129 1.00 0.00 C ATOM 329 NE ARG A 19 6.454 -6.637 11.548 1.00 0.00 N ATOM 330 CZ ARG A 19 7.519 -7.233 12.115 1.00 0.00 C ATOM 331 NH1 ARG A 19 8.317 -8.023 11.382 1.00 0.00 N ATOM 332 NH2 ARG A 19 7.781 -7.037 13.414 1.00 0.00 N ATOM 0 H ARG A 19 4.025 -5.281 6.104 1.00 0.00 H new ATOM 0 HA ARG A 19 6.363 -5.534 7.677 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.619 -5.525 8.082 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.014 -7.207 8.377 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.372 -4.805 9.709 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.195 -5.857 10.471 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.802 -7.818 9.935 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.995 -6.604 9.517 1.00 0.00 H new ATOM 0 HE ARG A 19 5.856 -6.051 12.131 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.117 -8.173 10.393 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.124 -8.474 11.813 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.174 -6.437 13.972 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.588 -7.488 13.845 1.00 0.00 H new ATOM 346 N LYS A 20 5.349 -8.274 6.106 1.00 0.00 N ATOM 347 CA LYS A 20 5.739 -9.630 5.742 1.00 0.00 C ATOM 348 C LYS A 20 6.967 -9.610 4.829 1.00 0.00 C ATOM 349 O LYS A 20 7.983 -10.221 5.152 1.00 0.00 O ATOM 350 CB LYS A 20 4.564 -10.334 5.050 1.00 0.00 C ATOM 351 CG LYS A 20 3.483 -10.692 6.083 1.00 0.00 C ATOM 352 CD LYS A 20 3.878 -11.964 6.853 1.00 0.00 C ATOM 353 CE LYS A 20 3.166 -13.188 6.262 1.00 0.00 C ATOM 354 NZ LYS A 20 3.607 -13.453 4.880 1.00 0.00 N ATOM 0 H LYS A 20 4.489 -7.952 5.661 1.00 0.00 H new ATOM 0 HA LYS A 20 6.001 -10.180 6.646 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.143 -9.686 4.281 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.914 -11.237 4.550 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.348 -9.865 6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.528 -10.845 5.581 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.958 -12.105 6.806 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.616 -11.856 7.906 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.365 -14.061 6.883 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.088 -13.026 6.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.185 -14.343 4.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.304 -12.673 4.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.644 -13.531 4.855 1.00 0.00 H new ATOM 368 N TYR A 21 6.871 -8.919 3.684 1.00 0.00 N ATOM 369 CA TYR A 21 7.969 -8.854 2.730 1.00 0.00 C ATOM 370 C TYR A 21 9.120 -8.029 3.307 1.00 0.00 C ATOM 371 O TYR A 21 10.162 -8.580 3.660 1.00 0.00 O ATOM 372 CB TYR A 21 7.480 -8.240 1.413 1.00 0.00 C ATOM 373 CG TYR A 21 6.494 -9.103 0.651 1.00 0.00 C ATOM 374 CD1 TYR A 21 6.881 -10.371 0.180 1.00 0.00 C ATOM 375 CD2 TYR A 21 5.199 -8.625 0.389 1.00 0.00 C ATOM 376 CE1 TYR A 21 5.972 -11.158 -0.548 1.00 0.00 C ATOM 377 CE2 TYR A 21 4.292 -9.410 -0.341 1.00 0.00 C ATOM 378 CZ TYR A 21 4.677 -10.677 -0.811 1.00 0.00 C ATOM 379 OH TYR A 21 3.800 -11.438 -1.525 1.00 0.00 O ATOM 0 H TYR A 21 6.040 -8.399 3.403 1.00 0.00 H new ATOM 0 HA TYR A 21 8.330 -9.864 2.534 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.014 -7.278 1.625 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.342 -8.044 0.775 1.00 0.00 H new ATOM 0 HD1 TYR A 21 7.877 -10.740 0.378 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.901 -7.652 0.750 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.268 -12.133 -0.906 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.298 -9.040 -0.541 1.00 0.00 H new ATOM 0 HH TYR A 21 3.993 -12.387 -1.375 1.00 0.00 H new ATOM 389 N GLY A 22 8.929 -6.709 3.396 1.00 0.00 N ATOM 390 CA GLY A 22 9.943 -5.807 3.913 1.00 0.00 C ATOM 391 C GLY A 22 9.801 -4.430 3.269 1.00 0.00 C ATOM 392 O GLY A 22 8.994 -4.243 2.354 1.00 0.00 O ATOM 0 H GLY A 22 8.067 -6.244 3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.847 -5.722 4.995 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.936 -6.210 3.712 1.00 0.00 H new ATOM 396 N GLU A 23 10.589 -3.465 3.750 1.00 0.00 N ATOM 397 CA GLU A 23 10.566 -2.109 3.228 1.00 0.00 C ATOM 398 C GLU A 23 11.177 -2.087 1.827 1.00 0.00 C ATOM 399 O GLU A 23 12.297 -2.559 1.634 1.00 0.00 O ATOM 400 CB GLU A 23 11.361 -1.193 4.169 1.00 0.00 C ATOM 401 CG GLU A 23 10.589 -0.978 5.482 1.00 0.00 C ATOM 402 CD GLU A 23 9.540 0.125 5.349 1.00 0.00 C ATOM 403 OE1 GLU A 23 9.292 0.552 4.201 1.00 0.00 O ATOM 404 OE2 GLU A 23 8.999 0.523 6.407 1.00 0.00 O ATOM 0 H GLU A 23 11.256 -3.607 4.509 1.00 0.00 H new ATOM 0 HA GLU A 23 9.537 -1.754 3.167 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.335 -1.634 4.380 1.00 0.00 H new ATOM 0 HB3 GLU A 23 11.544 -0.233 3.685 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.103 -1.909 5.774 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.289 -0.720 6.277 1.00 0.00 H new ATOM 411 N GLY A 24 10.443 -1.532 0.852 1.00 0.00 N ATOM 412 CA GLY A 24 10.930 -1.417 -0.518 1.00 0.00 C ATOM 413 C GLY A 24 10.403 -2.551 -1.407 1.00 0.00 C ATOM 414 O GLY A 24 10.541 -2.481 -2.627 1.00 0.00 O ATOM 0 H GLY A 24 9.506 -1.156 0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.623 -0.457 -0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.020 -1.431 -0.519 1.00 0.00 H new ATOM 418 N ASN A 25 9.802 -3.592 -0.806 1.00 0.00 N ATOM 419 CA ASN A 25 9.276 -4.725 -1.566 1.00 0.00 C ATOM 420 C ASN A 25 7.932 -4.355 -2.199 1.00 0.00 C ATOM 421 O ASN A 25 6.902 -4.945 -1.877 1.00 0.00 O ATOM 422 CB ASN A 25 9.127 -5.932 -0.636 1.00 0.00 C ATOM 423 CG ASN A 25 10.487 -6.417 -0.147 1.00 0.00 C ATOM 424 OD1 ASN A 25 10.961 -5.995 0.903 1.00 0.00 O ATOM 425 ND2 ASN A 25 11.116 -7.309 -0.912 1.00 0.00 N ATOM 0 H ASN A 25 9.671 -3.667 0.203 1.00 0.00 H new ATOM 0 HA ASN A 25 9.968 -4.981 -2.368 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.505 -5.663 0.217 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.616 -6.739 -1.161 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.029 -7.668 -0.632 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.685 -7.633 -1.778 1.00 0.00 H new ATOM 432 N TRP A 26 7.951 -3.371 -3.101 1.00 0.00 N ATOM 433 CA TRP A 26 6.748 -2.890 -3.765 1.00 0.00 C ATOM 434 C TRP A 26 6.314 -3.851 -4.869 1.00 0.00 C ATOM 435 O TRP A 26 5.129 -4.155 -4.997 1.00 0.00 O ATOM 436 CB TRP A 26 7.030 -1.496 -4.335 1.00 0.00 C ATOM 437 CG TRP A 26 7.586 -0.523 -3.337 1.00 0.00 C ATOM 438 CD1 TRP A 26 8.670 0.253 -3.518 1.00 0.00 C ATOM 439 CD2 TRP A 26 7.115 -0.212 -1.988 1.00 0.00 C ATOM 440 NE1 TRP A 26 8.926 1.012 -2.405 1.00 0.00 N ATOM 441 CE2 TRP A 26 7.992 0.763 -1.416 1.00 0.00 C ATOM 442 CE3 TRP A 26 6.039 -0.652 -1.178 1.00 0.00 C ATOM 443 CZ2 TRP A 26 7.821 1.259 -0.125 1.00 0.00 C ATOM 444 CZ3 TRP A 26 5.860 -0.144 0.125 1.00 0.00 C ATOM 445 CH2 TRP A 26 6.751 0.805 0.649 1.00 0.00 C ATOM 0 H TRP A 26 8.803 -2.889 -3.388 1.00 0.00 H new ATOM 0 HA TRP A 26 5.931 -2.834 -3.046 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.732 -1.590 -5.164 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.105 -1.090 -4.745 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.261 0.275 -4.422 1.00 0.00 H new ATOM 0 HE1 TRP A 26 9.700 1.671 -2.318 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.347 -1.386 -1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.510 1.989 0.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.030 -0.488 0.725 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.609 1.184 1.650 1.00 0.00 H new ATOM 456 N SER A 27 7.274 -4.327 -5.668 1.00 0.00 N ATOM 457 CA SER A 27 6.986 -5.231 -6.771 1.00 0.00 C ATOM 458 C SER A 27 6.249 -6.475 -6.267 1.00 0.00 C ATOM 459 O SER A 27 5.217 -6.850 -6.819 1.00 0.00 O ATOM 460 CB SER A 27 8.298 -5.619 -7.459 1.00 0.00 C ATOM 461 OG SER A 27 8.036 -6.523 -8.511 1.00 0.00 O ATOM 0 H SER A 27 8.262 -4.096 -5.565 1.00 0.00 H new ATOM 0 HA SER A 27 6.339 -4.730 -7.491 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.793 -4.729 -7.847 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.977 -6.073 -6.738 1.00 0.00 H new ATOM 0 HG SER A 27 8.878 -6.767 -8.949 1.00 0.00 H new ATOM 467 N LYS A 28 6.781 -7.116 -5.222 1.00 0.00 N ATOM 468 CA LYS A 28 6.187 -8.330 -4.677 1.00 0.00 C ATOM 469 C LYS A 28 4.755 -8.065 -4.213 1.00 0.00 C ATOM 470 O LYS A 28 3.866 -8.878 -4.457 1.00 0.00 O ATOM 471 CB LYS A 28 7.044 -8.847 -3.514 1.00 0.00 C ATOM 472 CG LYS A 28 8.467 -9.183 -3.996 1.00 0.00 C ATOM 473 CD LYS A 28 8.418 -10.243 -5.104 1.00 0.00 C ATOM 474 CE LYS A 28 9.814 -10.829 -5.316 1.00 0.00 C ATOM 475 NZ LYS A 28 9.819 -11.793 -6.432 1.00 0.00 N ATOM 0 H LYS A 28 7.625 -6.809 -4.738 1.00 0.00 H new ATOM 0 HA LYS A 28 6.154 -9.090 -5.458 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.089 -8.095 -2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.582 -9.734 -3.081 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.955 -8.282 -4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.065 -9.548 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.718 -11.034 -4.834 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.055 -9.798 -6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.522 -10.026 -5.521 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.148 -11.322 -4.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.778 -12.176 -6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.160 -12.570 -6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.523 -11.314 -7.306 1.00 0.00 H new ATOM 489 N ILE A 29 4.530 -6.932 -3.546 1.00 0.00 N ATOM 490 CA ILE A 29 3.207 -6.580 -3.056 1.00 0.00 C ATOM 491 C ILE A 29 2.220 -6.468 -4.226 1.00 0.00 C ATOM 492 O ILE A 29 1.087 -6.930 -4.134 1.00 0.00 O ATOM 493 CB ILE A 29 3.298 -5.266 -2.262 1.00 0.00 C ATOM 494 CG1 ILE A 29 3.897 -5.563 -0.880 1.00 0.00 C ATOM 495 CG2 ILE A 29 1.903 -4.655 -2.100 1.00 0.00 C ATOM 496 CD1 ILE A 29 4.239 -4.261 -0.152 1.00 0.00 C ATOM 0 H ILE A 29 5.253 -6.244 -3.335 1.00 0.00 H new ATOM 0 HA ILE A 29 2.836 -7.361 -2.392 1.00 0.00 H new ATOM 0 HB ILE A 29 3.931 -4.558 -2.797 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.189 -6.143 -0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.795 -6.172 -0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.976 -3.725 -1.537 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.479 -4.451 -3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.260 -5.354 -1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.662 -4.491 0.826 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.964 -3.696 -0.738 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.334 -3.667 -0.025 1.00 0.00 H new ATOM 508 N LEU A 30 2.651 -5.847 -5.323 1.00 0.00 N ATOM 509 CA LEU A 30 1.792 -5.642 -6.481 1.00 0.00 C ATOM 510 C LEU A 30 1.516 -6.950 -7.223 1.00 0.00 C ATOM 511 O LEU A 30 0.394 -7.171 -7.676 1.00 0.00 O ATOM 512 CB LEU A 30 2.465 -4.626 -7.424 1.00 0.00 C ATOM 513 CG LEU A 30 1.851 -3.220 -7.270 1.00 0.00 C ATOM 514 CD1 LEU A 30 0.471 -3.176 -7.934 1.00 0.00 C ATOM 515 CD2 LEU A 30 1.733 -2.828 -5.789 1.00 0.00 C ATOM 0 H LEU A 30 3.595 -5.477 -5.431 1.00 0.00 H new ATOM 0 HA LEU A 30 0.831 -5.259 -6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.533 -4.583 -7.212 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.358 -4.960 -8.456 1.00 0.00 H new ATOM 0 HG LEU A 30 2.511 -2.505 -7.761 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.044 -2.179 -7.821 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.570 -3.410 -8.994 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.184 -3.907 -7.460 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.297 -1.832 -5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.095 -3.545 -5.272 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.723 -2.828 -5.333 1.00 0.00 H new ATOM 527 N LEU A 31 2.529 -7.804 -7.374 1.00 0.00 N ATOM 528 CA LEU A 31 2.390 -9.021 -8.167 1.00 0.00 C ATOM 529 C LEU A 31 1.727 -10.167 -7.387 1.00 0.00 C ATOM 530 O LEU A 31 1.041 -10.983 -8.000 1.00 0.00 O ATOM 531 CB LEU A 31 3.776 -9.454 -8.679 1.00 0.00 C ATOM 532 CG LEU A 31 4.112 -8.797 -10.038 1.00 0.00 C ATOM 533 CD1 LEU A 31 3.271 -9.428 -11.156 1.00 0.00 C ATOM 534 CD2 LEU A 31 3.860 -7.284 -9.997 1.00 0.00 C ATOM 0 H LEU A 31 3.451 -7.674 -6.958 1.00 0.00 H new ATOM 0 HA LEU A 31 1.732 -8.796 -9.006 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.536 -9.184 -7.946 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.804 -10.539 -8.782 1.00 0.00 H new ATOM 0 HG LEU A 31 5.170 -8.968 -10.239 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.518 -8.956 -12.107 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.485 -10.495 -11.214 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.212 -9.281 -10.942 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.105 -6.848 -10.966 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.811 -7.096 -9.769 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.485 -6.832 -9.227 1.00 0.00 H new ATOM 546 N HIS A 32 1.930 -10.261 -6.055 1.00 0.00 N ATOM 547 CA HIS A 32 1.376 -11.386 -5.284 1.00 0.00 C ATOM 548 C HIS A 32 0.738 -10.933 -3.969 1.00 0.00 C ATOM 549 O HIS A 32 0.832 -11.652 -2.973 1.00 0.00 O ATOM 550 CB HIS A 32 2.485 -12.415 -4.983 1.00 0.00 C ATOM 551 CG HIS A 32 3.551 -12.495 -6.039 1.00 0.00 C ATOM 552 ND1 HIS A 32 3.698 -13.584 -6.889 1.00 0.00 N ATOM 553 CD2 HIS A 32 4.555 -11.636 -6.388 1.00 0.00 C ATOM 554 CE1 HIS A 32 4.758 -13.318 -7.679 1.00 0.00 C ATOM 555 NE2 HIS A 32 5.330 -12.140 -7.423 1.00 0.00 N ATOM 0 H HIS A 32 2.461 -9.586 -5.505 1.00 0.00 H new ATOM 0 HA HIS A 32 0.595 -11.839 -5.895 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.951 -12.163 -4.030 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.031 -13.399 -4.865 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.725 -10.680 -5.915 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.110 -13.993 -8.445 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.138 -11.714 -7.877 1.00 0.00 H new ATOM 563 N TYR A 33 0.084 -9.768 -3.938 1.00 0.00 N ATOM 564 CA TYR A 33 -0.571 -9.319 -2.707 1.00 0.00 C ATOM 565 C TYR A 33 -1.793 -8.428 -3.000 1.00 0.00 C ATOM 566 O TYR A 33 -2.182 -7.624 -2.159 1.00 0.00 O ATOM 567 CB TYR A 33 0.458 -8.615 -1.815 1.00 0.00 C ATOM 568 CG TYR A 33 0.314 -8.962 -0.350 1.00 0.00 C ATOM 569 CD1 TYR A 33 0.805 -10.188 0.139 1.00 0.00 C ATOM 570 CD2 TYR A 33 -0.309 -8.062 0.524 1.00 0.00 C ATOM 571 CE1 TYR A 33 0.665 -10.508 1.500 1.00 0.00 C ATOM 572 CE2 TYR A 33 -0.453 -8.383 1.881 1.00 0.00 C ATOM 573 CZ TYR A 33 0.031 -9.604 2.371 1.00 0.00 C ATOM 574 OH TYR A 33 -0.111 -9.908 3.694 1.00 0.00 O ATOM 0 H TYR A 33 -0.005 -9.132 -4.731 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.957 -10.188 -2.174 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.461 -8.882 -2.148 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.358 -7.537 -1.938 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.289 -10.882 -0.532 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.679 -7.118 0.151 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.044 -11.447 1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.938 -7.688 2.550 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.508 -9.145 4.164 1.00 0.00 H new ATOM 584 N LYS A 34 -2.404 -8.609 -4.188 1.00 0.00 N ATOM 585 CA LYS A 34 -3.637 -7.918 -4.593 1.00 0.00 C ATOM 586 C LYS A 34 -3.543 -6.389 -4.457 1.00 0.00 C ATOM 587 O LYS A 34 -3.697 -5.844 -3.364 1.00 0.00 O ATOM 588 CB LYS A 34 -4.809 -8.455 -3.765 1.00 0.00 C ATOM 589 CG LYS A 34 -6.134 -7.921 -4.329 1.00 0.00 C ATOM 590 CD LYS A 34 -7.268 -8.185 -3.335 1.00 0.00 C ATOM 591 CE LYS A 34 -7.791 -9.613 -3.502 1.00 0.00 C ATOM 592 NZ LYS A 34 -8.814 -9.915 -2.485 1.00 0.00 N ATOM 0 H LYS A 34 -2.048 -9.248 -4.899 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.795 -8.122 -5.652 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.809 -9.545 -3.782 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.699 -8.153 -2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.051 -6.852 -4.524 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.354 -8.403 -5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.911 -8.037 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -8.077 -7.472 -3.496 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.214 -9.736 -4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.966 -10.320 -3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.442 -10.666 -2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.350 -10.233 -1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.373 -9.060 -2.290 1.00 0.00 H new ATOM 606 N PHE A 35 -3.325 -5.706 -5.589 1.00 0.00 N ATOM 607 CA PHE A 35 -3.280 -4.249 -5.635 1.00 0.00 C ATOM 608 C PHE A 35 -3.740 -3.784 -7.016 1.00 0.00 C ATOM 609 O PHE A 35 -3.804 -4.583 -7.950 1.00 0.00 O ATOM 610 CB PHE A 35 -1.857 -3.757 -5.345 1.00 0.00 C ATOM 611 CG PHE A 35 -1.649 -3.330 -3.912 1.00 0.00 C ATOM 612 CD1 PHE A 35 -1.260 -4.270 -2.942 1.00 0.00 C ATOM 613 CD2 PHE A 35 -1.845 -1.988 -3.546 1.00 0.00 C ATOM 614 CE1 PHE A 35 -1.072 -3.869 -1.611 1.00 0.00 C ATOM 615 CE2 PHE A 35 -1.652 -1.588 -2.215 1.00 0.00 C ATOM 616 CZ PHE A 35 -1.268 -2.529 -1.248 1.00 0.00 C ATOM 0 H PHE A 35 -3.176 -6.153 -6.494 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.943 -3.833 -4.876 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.150 -4.551 -5.586 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.630 -2.918 -6.003 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.106 -5.302 -3.222 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.144 -1.264 -4.289 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.776 -4.593 -0.866 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -1.799 -0.555 -1.935 1.00 0.00 H new ATOM 0 HZ PHE A 35 -1.123 -2.221 -0.223 1.00 0.00 H new ATOM 626 N ASN A 36 -4.063 -2.491 -7.139 1.00 0.00 N ATOM 627 CA ASN A 36 -4.517 -1.917 -8.397 1.00 0.00 C ATOM 628 C ASN A 36 -3.348 -1.180 -9.054 1.00 0.00 C ATOM 629 O ASN A 36 -2.216 -1.662 -9.017 1.00 0.00 O ATOM 630 CB ASN A 36 -5.704 -0.975 -8.134 1.00 0.00 C ATOM 631 CG ASN A 36 -6.807 -1.657 -7.322 1.00 0.00 C ATOM 632 OD1 ASN A 36 -7.393 -1.042 -6.437 1.00 0.00 O ATOM 633 ND2 ASN A 36 -7.096 -2.925 -7.626 1.00 0.00 N ATOM 0 H ASN A 36 -4.015 -1.822 -6.370 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.857 -2.700 -9.075 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.354 -0.091 -7.600 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.113 -0.632 -9.085 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.828 -3.418 -7.115 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.585 -3.400 -8.370 1.00 0.00 H new ATOM 640 N ASN A 37 -3.614 -0.010 -9.653 1.00 0.00 N ATOM 641 CA ASN A 37 -2.577 0.772 -10.310 1.00 0.00 C ATOM 642 C ASN A 37 -1.773 1.548 -9.261 1.00 0.00 C ATOM 643 O ASN A 37 -1.839 2.779 -9.200 1.00 0.00 O ATOM 644 CB ASN A 37 -3.229 1.717 -11.328 1.00 0.00 C ATOM 645 CG ASN A 37 -2.197 2.255 -12.318 1.00 0.00 C ATOM 646 OD1 ASN A 37 -2.129 1.796 -13.453 1.00 0.00 O ATOM 647 ND2 ASN A 37 -1.397 3.231 -11.886 1.00 0.00 N ATOM 0 H ASN A 37 -4.543 0.409 -9.692 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.888 0.115 -10.841 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.015 1.189 -11.868 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.704 2.547 -10.806 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.693 3.626 -12.509 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.490 3.582 -10.933 1.00 0.00 H new ATOM 654 N ARG A 38 -1.014 0.818 -8.432 1.00 0.00 N ATOM 655 CA ARG A 38 -0.181 1.418 -7.399 1.00 0.00 C ATOM 656 C ARG A 38 1.288 1.294 -7.794 1.00 0.00 C ATOM 657 O ARG A 38 1.819 0.188 -7.887 1.00 0.00 O ATOM 658 CB ARG A 38 -0.447 0.716 -6.057 1.00 0.00 C ATOM 659 CG ARG A 38 -1.012 1.707 -5.031 1.00 0.00 C ATOM 660 CD ARG A 38 -2.532 1.843 -5.190 1.00 0.00 C ATOM 661 NE ARG A 38 -2.893 2.543 -6.428 1.00 0.00 N ATOM 662 CZ ARG A 38 -4.160 2.675 -6.859 1.00 0.00 C ATOM 663 NH1 ARG A 38 -5.181 2.231 -6.115 1.00 0.00 N ATOM 664 NH2 ARG A 38 -4.400 3.254 -8.041 1.00 0.00 N ATOM 0 H ARG A 38 -0.965 -0.200 -8.464 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.423 2.475 -7.293 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.149 -0.105 -6.203 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.478 0.281 -5.679 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.776 1.368 -4.022 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.539 2.681 -5.159 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.987 0.853 -5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.939 2.383 -4.336 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.145 2.950 -6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.001 1.789 -5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.139 2.335 -6.450 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.624 3.592 -8.610 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.359 3.357 -8.373 1.00 0.00 H new ATOM 678 N THR A 39 1.941 2.439 -8.026 1.00 0.00 N ATOM 679 CA THR A 39 3.344 2.476 -8.403 1.00 0.00 C ATOM 680 C THR A 39 4.218 2.516 -7.147 1.00 0.00 C ATOM 681 O THR A 39 3.715 2.712 -6.041 1.00 0.00 O ATOM 682 CB THR A 39 3.592 3.707 -9.282 1.00 0.00 C ATOM 683 OG1 THR A 39 2.992 4.839 -8.688 1.00 0.00 O ATOM 684 CG2 THR A 39 2.982 3.482 -10.667 1.00 0.00 C ATOM 0 H THR A 39 1.506 3.359 -7.956 1.00 0.00 H new ATOM 0 HA THR A 39 3.603 1.580 -8.967 1.00 0.00 H new ATOM 0 HB THR A 39 4.666 3.869 -9.379 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.152 5.626 -9.249 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.160 4.359 -11.290 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.442 2.609 -11.130 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.909 3.318 -10.570 1.00 0.00 H new ATOM 692 N SER A 40 5.529 2.330 -7.328 1.00 0.00 N ATOM 693 CA SER A 40 6.481 2.332 -6.226 1.00 0.00 C ATOM 694 C SER A 40 6.351 3.614 -5.399 1.00 0.00 C ATOM 695 O SER A 40 6.247 3.553 -4.175 1.00 0.00 O ATOM 696 CB SER A 40 7.896 2.196 -6.793 1.00 0.00 C ATOM 697 OG SER A 40 8.073 3.117 -7.851 1.00 0.00 O ATOM 0 H SER A 40 5.954 2.175 -8.242 1.00 0.00 H new ATOM 0 HA SER A 40 6.272 1.491 -5.565 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.632 2.380 -6.010 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.059 1.179 -7.151 1.00 0.00 H new ATOM 0 HG SER A 40 8.980 3.030 -8.212 1.00 0.00 H new ATOM 703 N VAL A 41 6.361 4.772 -6.070 1.00 0.00 N ATOM 704 CA VAL A 41 6.274 6.064 -5.396 1.00 0.00 C ATOM 705 C VAL A 41 4.973 6.177 -4.590 1.00 0.00 C ATOM 706 O VAL A 41 4.980 6.732 -3.495 1.00 0.00 O ATOM 707 CB VAL A 41 6.395 7.208 -6.423 1.00 0.00 C ATOM 708 CG1 VAL A 41 7.767 7.144 -7.103 1.00 0.00 C ATOM 709 CG2 VAL A 41 5.293 7.111 -7.488 1.00 0.00 C ATOM 0 H VAL A 41 6.429 4.836 -7.086 1.00 0.00 H new ATOM 0 HA VAL A 41 7.103 6.145 -4.693 1.00 0.00 H new ATOM 0 HB VAL A 41 6.284 8.155 -5.896 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.852 7.953 -7.829 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.550 7.247 -6.352 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.876 6.187 -7.613 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.402 7.930 -8.200 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.378 6.160 -8.013 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.316 7.175 -7.008 1.00 0.00 H new ATOM 719 N MET A 42 3.860 5.655 -5.127 1.00 0.00 N ATOM 720 CA MET A 42 2.575 5.718 -4.442 1.00 0.00 C ATOM 721 C MET A 42 2.632 4.883 -3.170 1.00 0.00 C ATOM 722 O MET A 42 2.290 5.366 -2.094 1.00 0.00 O ATOM 723 CB MET A 42 1.463 5.207 -5.371 1.00 0.00 C ATOM 724 CG MET A 42 1.083 6.292 -6.385 1.00 0.00 C ATOM 725 SD MET A 42 0.224 7.722 -5.669 1.00 0.00 S ATOM 726 CE MET A 42 -1.325 6.926 -5.171 1.00 0.00 C ATOM 0 H MET A 42 3.831 5.187 -6.033 1.00 0.00 H new ATOM 0 HA MET A 42 2.357 6.752 -4.174 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.798 4.311 -5.894 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.589 4.925 -4.784 1.00 0.00 H new ATOM 0 HG2 MET A 42 1.988 6.640 -6.883 1.00 0.00 H new ATOM 0 HG3 MET A 42 0.448 5.849 -7.152 1.00 0.00 H new ATOM 0 HE1 MET A 42 -2.094 7.685 -5.027 1.00 0.00 H new ATOM 0 HE2 MET A 42 -1.643 6.230 -5.948 1.00 0.00 H new ATOM 0 HE3 MET A 42 -1.172 6.383 -4.238 1.00 0.00 H new ATOM 736 N LEU A 43 3.067 3.628 -3.298 1.00 0.00 N ATOM 737 CA LEU A 43 3.161 2.722 -2.165 1.00 0.00 C ATOM 738 C LEU A 43 4.060 3.323 -1.088 1.00 0.00 C ATOM 739 O LEU A 43 3.711 3.311 0.085 1.00 0.00 O ATOM 740 CB LEU A 43 3.723 1.377 -2.632 1.00 0.00 C ATOM 741 CG LEU A 43 2.763 0.713 -3.631 1.00 0.00 C ATOM 742 CD1 LEU A 43 3.564 -0.142 -4.612 1.00 0.00 C ATOM 743 CD2 LEU A 43 1.764 -0.172 -2.877 1.00 0.00 C ATOM 0 H LEU A 43 3.361 3.219 -4.185 1.00 0.00 H new ATOM 0 HA LEU A 43 2.168 2.568 -1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.697 1.525 -3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.876 0.722 -1.774 1.00 0.00 H new ATOM 0 HG LEU A 43 2.219 1.483 -4.178 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.885 -0.614 -5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.271 0.489 -5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.108 -0.911 -4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.085 -0.641 -3.588 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.304 -0.943 -2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.192 0.439 -2.178 1.00 0.00 H new ATOM 755 N LYS A 44 5.223 3.842 -1.495 1.00 0.00 N ATOM 756 CA LYS A 44 6.184 4.421 -0.571 1.00 0.00 C ATOM 757 C LYS A 44 5.583 5.630 0.155 1.00 0.00 C ATOM 758 O LYS A 44 5.632 5.702 1.384 1.00 0.00 O ATOM 759 CB LYS A 44 7.443 4.819 -1.352 1.00 0.00 C ATOM 760 CG LYS A 44 8.592 5.095 -0.379 1.00 0.00 C ATOM 761 CD LYS A 44 9.841 5.510 -1.163 1.00 0.00 C ATOM 762 CE LYS A 44 10.971 5.874 -0.193 1.00 0.00 C ATOM 763 NZ LYS A 44 11.422 4.695 0.571 1.00 0.00 N ATOM 0 H LYS A 44 5.517 3.869 -2.471 1.00 0.00 H new ATOM 0 HA LYS A 44 6.447 3.685 0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.722 4.022 -2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.243 5.705 -1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.310 5.883 0.319 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.802 4.205 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.158 4.696 -1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.612 6.361 -1.804 1.00 0.00 H new ATOM 0 HE2 LYS A 44 11.810 6.292 -0.749 1.00 0.00 H new ATOM 0 HE3 LYS A 44 10.628 6.646 0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 12.310 4.919 1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.696 4.434 1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.579 3.899 -0.080 1.00 0.00 H new ATOM 777 N ASP A 45 5.025 6.579 -0.606 1.00 0.00 N ATOM 778 CA ASP A 45 4.449 7.792 -0.037 1.00 0.00 C ATOM 779 C ASP A 45 3.334 7.450 0.949 1.00 0.00 C ATOM 780 O ASP A 45 3.335 7.931 2.081 1.00 0.00 O ATOM 781 CB ASP A 45 3.913 8.676 -1.167 1.00 0.00 C ATOM 782 CG ASP A 45 3.163 9.878 -0.607 1.00 0.00 C ATOM 783 OD1 ASP A 45 3.845 10.867 -0.268 1.00 0.00 O ATOM 784 OD2 ASP A 45 1.919 9.784 -0.526 1.00 0.00 O ATOM 0 H ASP A 45 4.963 6.525 -1.623 1.00 0.00 H new ATOM 0 HA ASP A 45 5.223 8.333 0.508 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.739 9.016 -1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 45 3.249 8.094 -1.806 1.00 0.00 H new ATOM 789 N ARG A 46 2.380 6.623 0.519 1.00 0.00 N ATOM 790 CA ARG A 46 1.257 6.247 1.360 1.00 0.00 C ATOM 791 C ARG A 46 1.745 5.480 2.585 1.00 0.00 C ATOM 792 O ARG A 46 1.295 5.749 3.697 1.00 0.00 O ATOM 793 CB ARG A 46 0.264 5.409 0.546 1.00 0.00 C ATOM 794 CG ARG A 46 -0.364 6.263 -0.569 1.00 0.00 C ATOM 795 CD ARG A 46 -1.229 7.377 0.028 1.00 0.00 C ATOM 796 NE ARG A 46 -0.475 8.632 0.116 1.00 0.00 N ATOM 797 CZ ARG A 46 -0.981 9.758 0.638 1.00 0.00 C ATOM 798 NH1 ARG A 46 -2.232 9.780 1.118 1.00 0.00 N ATOM 799 NH2 ARG A 46 -0.227 10.861 0.676 1.00 0.00 N ATOM 0 H ARG A 46 2.368 6.203 -0.410 1.00 0.00 H new ATOM 0 HA ARG A 46 0.750 7.147 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.773 4.549 0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.517 5.021 1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.421 6.697 -1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.971 5.633 -1.219 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.117 7.523 -0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.573 7.084 1.020 1.00 0.00 H new ATOM 0 HE ARG A 46 0.482 8.649 -0.238 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.805 8.937 1.087 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.611 10.640 1.514 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.725 10.841 0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.603 11.723 1.071 1.00 0.00 H new ATOM 813 N TRP A 47 2.662 4.524 2.392 1.00 0.00 N ATOM 814 CA TRP A 47 3.177 3.725 3.493 1.00 0.00 C ATOM 815 C TRP A 47 3.719 4.630 4.596 1.00 0.00 C ATOM 816 O TRP A 47 3.438 4.405 5.769 1.00 0.00 O ATOM 817 CB TRP A 47 4.263 2.770 2.997 1.00 0.00 C ATOM 818 CG TRP A 47 4.885 1.935 4.073 1.00 0.00 C ATOM 819 CD1 TRP A 47 6.202 1.778 4.279 1.00 0.00 C ATOM 820 CD2 TRP A 47 4.237 1.135 5.112 1.00 0.00 C ATOM 821 NE1 TRP A 47 6.440 0.950 5.347 1.00 0.00 N ATOM 822 CE2 TRP A 47 5.254 0.517 5.907 1.00 0.00 C ATOM 823 CE3 TRP A 47 2.895 0.865 5.474 1.00 0.00 C ATOM 824 CZ2 TRP A 47 4.958 -0.320 6.986 1.00 0.00 C ATOM 825 CZ3 TRP A 47 2.595 0.030 6.568 1.00 0.00 C ATOM 826 CH2 TRP A 47 3.622 -0.566 7.318 1.00 0.00 C ATOM 0 H TRP A 47 3.058 4.291 1.481 1.00 0.00 H new ATOM 0 HA TRP A 47 2.361 3.131 3.904 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.834 2.110 2.243 1.00 0.00 H new ATOM 0 HB3 TRP A 47 5.044 3.350 2.506 1.00 0.00 H new ATOM 0 HD1 TRP A 47 6.973 2.242 3.682 1.00 0.00 H new ATOM 0 HE1 TRP A 47 7.367 0.689 5.682 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.091 1.305 4.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 5.754 -0.773 7.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.564 -0.154 6.833 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.381 -1.212 8.149 1.00 0.00 H new ATOM 837 N ARG A 48 4.493 5.655 4.215 1.00 0.00 N ATOM 838 CA ARG A 48 5.064 6.595 5.172 1.00 0.00 C ATOM 839 C ARG A 48 3.978 7.102 6.132 1.00 0.00 C ATOM 840 O ARG A 48 4.234 7.268 7.324 1.00 0.00 O ATOM 841 CB ARG A 48 5.702 7.760 4.407 1.00 0.00 C ATOM 842 CG ARG A 48 6.462 8.671 5.375 1.00 0.00 C ATOM 843 CD ARG A 48 7.164 9.779 4.583 1.00 0.00 C ATOM 844 NE ARG A 48 7.744 10.786 5.483 1.00 0.00 N ATOM 845 CZ ARG A 48 7.021 11.764 6.061 1.00 0.00 C ATOM 846 NH1 ARG A 48 5.697 11.836 5.861 1.00 0.00 N ATOM 847 NH2 ARG A 48 7.628 12.669 6.840 1.00 0.00 N ATOM 0 H ARG A 48 4.736 5.850 3.244 1.00 0.00 H new ATOM 0 HA ARG A 48 5.829 6.096 5.766 1.00 0.00 H new ATOM 0 HB2 ARG A 48 6.382 7.377 3.646 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.931 8.330 3.888 1.00 0.00 H new ATOM 0 HG2 ARG A 48 5.773 9.106 6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 48 7.193 8.092 5.939 1.00 0.00 H new ATOM 0 HD2 ARG A 48 7.949 9.346 3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 48 6.452 10.256 3.909 1.00 0.00 H new ATOM 0 HE ARG A 48 8.744 10.742 5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 48 5.233 11.148 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 48 5.154 12.579 6.301 1.00 0.00 H new ATOM 0 HH21 ARG A 48 8.635 12.616 6.994 1.00 0.00 H new ATOM 0 HH22 ARG A 48 7.083 13.411 7.279 1.00 0.00 H new ATOM 861 N THR A 49 2.770 7.343 5.608 1.00 0.00 N ATOM 862 CA THR A 49 1.658 7.827 6.412 1.00 0.00 C ATOM 863 C THR A 49 1.041 6.678 7.217 1.00 0.00 C ATOM 864 O THR A 49 0.749 6.843 8.399 1.00 0.00 O ATOM 865 CB THR A 49 0.615 8.468 5.487 1.00 0.00 C ATOM 866 OG1 THR A 49 1.251 9.413 4.649 1.00 0.00 O ATOM 867 CG2 THR A 49 -0.459 9.174 6.320 1.00 0.00 C ATOM 0 H THR A 49 2.544 7.207 4.623 1.00 0.00 H new ATOM 0 HA THR A 49 2.016 8.574 7.120 1.00 0.00 H new ATOM 0 HB THR A 49 0.147 7.691 4.882 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.587 9.823 4.056 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.196 9.626 5.656 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.952 8.449 6.968 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.005 9.950 6.930 1.00 0.00 H new ATOM 875 N MET A 50 0.840 5.517 6.576 1.00 0.00 N ATOM 876 CA MET A 50 0.231 4.358 7.229 1.00 0.00 C ATOM 877 C MET A 50 1.057 3.909 8.441 1.00 0.00 C ATOM 878 O MET A 50 0.499 3.387 9.405 1.00 0.00 O ATOM 879 CB MET A 50 0.095 3.209 6.219 1.00 0.00 C ATOM 880 CG MET A 50 -1.271 3.273 5.520 1.00 0.00 C ATOM 881 SD MET A 50 -1.491 4.713 4.444 1.00 0.00 S ATOM 882 CE MET A 50 -3.084 4.277 3.705 1.00 0.00 C ATOM 0 H MET A 50 1.093 5.360 5.601 1.00 0.00 H new ATOM 0 HA MET A 50 -0.758 4.642 7.587 1.00 0.00 H new ATOM 0 HB2 MET A 50 0.893 3.270 5.479 1.00 0.00 H new ATOM 0 HB3 MET A 50 0.206 2.252 6.729 1.00 0.00 H new ATOM 0 HG2 MET A 50 -1.406 2.368 4.928 1.00 0.00 H new ATOM 0 HG3 MET A 50 -2.054 3.278 6.278 1.00 0.00 H new ATOM 0 HE1 MET A 50 -3.386 5.056 3.005 1.00 0.00 H new ATOM 0 HE2 MET A 50 -2.992 3.329 3.175 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.835 4.183 4.489 1.00 0.00 H new ATOM 892 N LYS A 51 2.384 4.110 8.403 1.00 0.00 N ATOM 893 CA LYS A 51 3.248 3.735 9.520 1.00 0.00 C ATOM 894 C LYS A 51 2.843 4.506 10.777 1.00 0.00 C ATOM 895 O LYS A 51 3.004 4.005 11.888 1.00 0.00 O ATOM 896 CB LYS A 51 4.713 4.017 9.167 1.00 0.00 C ATOM 897 CG LYS A 51 5.219 2.960 8.181 1.00 0.00 C ATOM 898 CD LYS A 51 6.730 3.116 7.972 1.00 0.00 C ATOM 899 CE LYS A 51 7.489 2.244 8.979 1.00 0.00 C ATOM 900 NZ LYS A 51 8.909 2.119 8.607 1.00 0.00 N ATOM 0 H LYS A 51 2.874 4.528 7.613 1.00 0.00 H new ATOM 0 HA LYS A 51 3.136 2.668 9.715 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.807 5.011 8.729 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.323 4.007 10.070 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.997 1.962 8.560 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.700 3.062 7.228 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.997 2.828 6.955 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.017 4.161 8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.408 2.679 9.975 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.033 1.255 9.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.480 1.964 9.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.029 1.313 7.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.222 2.991 8.135 1.00 0.00 H new ATOM 914 N LYS A 52 2.317 5.727 10.598 1.00 0.00 N ATOM 915 CA LYS A 52 1.882 6.556 11.712 1.00 0.00 C ATOM 916 C LYS A 52 0.407 6.288 12.007 1.00 0.00 C ATOM 917 O LYS A 52 0.035 6.091 13.161 1.00 0.00 O ATOM 918 CB LYS A 52 2.105 8.033 11.366 1.00 0.00 C ATOM 919 CG LYS A 52 3.605 8.328 11.215 1.00 0.00 C ATOM 920 CD LYS A 52 4.308 8.224 12.578 1.00 0.00 C ATOM 921 CE LYS A 52 5.229 6.998 12.601 1.00 0.00 C ATOM 922 NZ LYS A 52 5.747 6.749 13.959 1.00 0.00 N ATOM 0 H LYS A 52 2.186 6.157 9.682 1.00 0.00 H new ATOM 0 HA LYS A 52 2.463 6.313 12.602 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.585 8.279 10.440 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.681 8.664 12.147 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.052 7.625 10.513 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.747 9.326 10.800 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.887 9.128 12.768 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.567 8.147 13.374 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.683 6.122 12.250 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.061 7.151 11.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.367 5.914 13.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.287 7.577 14.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.952 6.580 14.608 1.00 0.00 H new ATOM 936 N LEU A 53 -0.425 6.285 10.957 1.00 0.00 N ATOM 937 CA LEU A 53 -1.853 6.047 11.092 1.00 0.00 C ATOM 938 C LEU A 53 -2.154 4.583 10.756 1.00 0.00 C ATOM 939 O LEU A 53 -2.287 4.292 9.546 1.00 0.00 O ATOM 940 CB LEU A 53 -2.610 7.015 10.165 1.00 0.00 C ATOM 941 CG LEU A 53 -4.025 7.279 10.703 1.00 0.00 C ATOM 942 CD1 LEU A 53 -4.676 8.394 9.881 1.00 0.00 C ATOM 943 CD2 LEU A 53 -4.881 6.013 10.605 1.00 0.00 C ATOM 944 OXT LEU A 53 -2.006 3.756 11.681 1.00 0.00 O ATOM 0 H LEU A 53 -0.121 6.448 9.997 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.182 6.229 12.115 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -2.063 7.955 10.086 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -2.669 6.595 9.161 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.955 7.576 11.749 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -5.680 8.585 10.259 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -4.079 9.302 9.962 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -4.733 8.090 8.836 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.880 6.218 10.990 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.951 5.701 9.563 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -4.422 5.217 11.192 1.00 0.00 H new TER 956 LEU A 53