USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 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 21 TYR OH : rot -54:sc= 1.09 USER MOD Set 1.2: A 32 HIS : no HD1:sc= 0.0803 K(o=1.2,f=-5.3!) USER MOD Single : A 1 ARG N :NH3+ -176:sc= 0 (180deg=-0.0029) USER MOD Single : A 2 LYS NZ :NH3+ 154:sc= 0.473 (180deg=0.203) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -117:sc= -0.193 (180deg=-1.41) USER MOD Single : A 13 ASN : amide:sc= 0.105 K(o=0.11,f=-1) USER MOD Single : A 16 SER OG : rot 83:sc= 0.698 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.445 K(o=-0.45,f=-5.6!) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0409 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 165:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 154:sc= 1.29 (180deg=1.15) USER MOD Single : A 36 ASN : amide:sc= -0.287 X(o=-0.29,f=-0.099) USER MOD Single : A 37 ASN : amide:sc= -1.09 K(o=-1.1,f=-1.7) USER MOD Single : A 39 THR OG1 : rot 40:sc= 0.49 USER MOD Single : A 40 SER OG : rot 180:sc= -0.416 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -164:sc= -0.905 (180deg=-1.28) USER MOD Single : A 49 THR OG1 : rot 84:sc= 0.206 USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -111:sc= -0.191 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.847 14.343 -8.125 1.00 0.00 N ATOM 2 CA ARG A 1 -3.614 14.640 -6.700 1.00 0.00 C ATOM 3 C ARG A 1 -4.355 13.628 -5.826 1.00 0.00 C ATOM 4 O ARG A 1 -3.753 12.662 -5.373 1.00 0.00 O ATOM 5 CB ARG A 1 -4.056 16.073 -6.362 1.00 0.00 C ATOM 6 CG ARG A 1 -2.973 17.076 -6.786 1.00 0.00 C ATOM 7 CD ARG A 1 -1.914 17.199 -5.682 1.00 0.00 C ATOM 8 NE ARG A 1 -0.845 18.131 -6.073 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.958 19.471 -5.987 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.102 20.030 -5.570 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.081 20.248 -6.322 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.286 14.993 -8.711 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.563 13.363 -8.326 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.857 14.463 -8.344 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.546 14.561 -6.499 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.993 16.302 -6.870 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.244 16.160 -5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.506 16.749 -7.715 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.423 18.050 -6.981 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.383 17.545 -4.761 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.487 16.218 -5.473 1.00 0.00 H new ATOM 0 HE ARG A 1 0.028 17.742 -6.428 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.894 19.441 -5.315 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.180 21.045 -5.507 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.953 19.825 -6.640 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.000 21.263 -6.259 1.00 0.00 H new ATOM 27 N LYS A 2 -5.662 13.862 -5.600 1.00 0.00 N ATOM 28 CA LYS A 2 -6.501 12.989 -4.776 1.00 0.00 C ATOM 29 C LYS A 2 -5.913 12.864 -3.368 1.00 0.00 C ATOM 30 O LYS A 2 -5.079 12.000 -3.110 1.00 0.00 O ATOM 31 CB LYS A 2 -6.653 11.609 -5.439 1.00 0.00 C ATOM 32 CG LYS A 2 -7.693 11.682 -6.567 1.00 0.00 C ATOM 33 CD LYS A 2 -9.113 11.596 -5.984 1.00 0.00 C ATOM 34 CE LYS A 2 -9.476 10.133 -5.704 1.00 0.00 C ATOM 35 NZ LYS A 2 -10.452 10.028 -4.602 1.00 0.00 N ATOM 0 H LYS A 2 -6.160 14.664 -5.987 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.493 13.431 -4.691 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.693 11.280 -5.838 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.959 10.871 -4.697 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.575 12.613 -7.121 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.532 10.868 -7.274 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.173 12.177 -5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.829 12.030 -6.682 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.890 9.679 -6.605 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.575 9.574 -5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.002 9.152 -4.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.948 10.013 -3.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.094 10.845 -4.628 1.00 0.00 H new ATOM 49 N ARG A 3 -6.365 13.739 -2.457 1.00 0.00 N ATOM 50 CA ARG A 3 -5.893 13.750 -1.077 1.00 0.00 C ATOM 51 C ARG A 3 -5.999 12.356 -0.455 1.00 0.00 C ATOM 52 O ARG A 3 -5.106 11.941 0.280 1.00 0.00 O ATOM 53 CB ARG A 3 -6.714 14.757 -0.266 1.00 0.00 C ATOM 54 CG ARG A 3 -6.409 16.183 -0.735 1.00 0.00 C ATOM 55 CD ARG A 3 -7.113 17.184 0.184 1.00 0.00 C ATOM 56 NE ARG A 3 -6.807 18.565 -0.211 1.00 0.00 N ATOM 57 CZ ARG A 3 -7.193 19.636 0.505 1.00 0.00 C ATOM 58 NH1 ARG A 3 -7.910 19.475 1.626 1.00 0.00 N ATOM 59 NH2 ARG A 3 -6.859 20.867 0.097 1.00 0.00 N ATOM 0 H ARG A 3 -7.064 14.453 -2.661 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.844 14.045 -1.066 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.777 14.548 -0.381 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.482 14.657 0.794 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.333 16.358 -0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.745 16.319 -1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.190 17.022 0.148 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.800 17.019 1.215 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.277 18.719 -1.069 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.165 18.538 1.938 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.201 20.290 2.167 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.313 20.991 -0.755 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.151 21.681 0.639 1.00 0.00 H new ATOM 73 N GLN A 4 -7.093 11.635 -0.745 1.00 0.00 N ATOM 74 CA GLN A 4 -7.297 10.303 -0.200 1.00 0.00 C ATOM 75 C GLN A 4 -8.182 9.473 -1.131 1.00 0.00 C ATOM 76 O GLN A 4 -8.935 10.021 -1.945 1.00 0.00 O ATOM 77 CB GLN A 4 -7.918 10.409 1.200 1.00 0.00 C ATOM 78 CG GLN A 4 -9.234 11.196 1.146 1.00 0.00 C ATOM 79 CD GLN A 4 -9.888 11.252 2.522 1.00 0.00 C ATOM 80 OE1 GLN A 4 -10.958 10.687 2.725 1.00 0.00 O ATOM 81 NE2 GLN A 4 -9.243 11.936 3.467 1.00 0.00 N ATOM 0 H GLN A 4 -7.844 11.960 -1.354 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.335 9.798 -0.118 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.100 9.412 1.600 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.220 10.902 1.877 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.044 12.208 0.787 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.914 10.728 0.434 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.355 12.390 3.252 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.637 12.006 4.405 1.00 0.00 H new ATOM 90 N ALA A 5 -8.079 8.144 -0.996 1.00 0.00 N ATOM 91 CA ALA A 5 -8.848 7.196 -1.788 1.00 0.00 C ATOM 92 C ALA A 5 -8.612 5.792 -1.219 1.00 0.00 C ATOM 93 O ALA A 5 -8.761 5.592 -0.015 1.00 0.00 O ATOM 94 CB ALA A 5 -8.422 7.286 -3.261 1.00 0.00 C ATOM 0 H ALA A 5 -7.451 7.700 -0.325 1.00 0.00 H new ATOM 0 HA ALA A 5 -9.913 7.424 -1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.000 6.575 -3.851 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.602 8.295 -3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.361 7.052 -3.348 1.00 0.00 H new ATOM 100 N TRP A 6 -8.231 4.833 -2.087 1.00 0.00 N ATOM 101 CA TRP A 6 -7.931 3.458 -1.685 1.00 0.00 C ATOM 102 C TRP A 6 -9.161 2.780 -1.071 1.00 0.00 C ATOM 103 O TRP A 6 -10.222 3.391 -0.939 1.00 0.00 O ATOM 104 CB TRP A 6 -6.753 3.440 -0.692 1.00 0.00 C ATOM 105 CG TRP A 6 -5.422 3.819 -1.266 1.00 0.00 C ATOM 106 CD1 TRP A 6 -5.130 4.963 -1.912 1.00 0.00 C ATOM 107 CD2 TRP A 6 -4.175 3.067 -1.234 1.00 0.00 C ATOM 108 NE1 TRP A 6 -3.809 4.993 -2.288 1.00 0.00 N ATOM 109 CE2 TRP A 6 -3.163 3.839 -1.890 1.00 0.00 C ATOM 110 CE3 TRP A 6 -3.786 1.812 -0.713 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -1.846 3.391 -2.013 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -2.459 1.357 -0.842 1.00 0.00 C ATOM 113 CH2 TRP A 6 -1.493 2.148 -1.485 1.00 0.00 C ATOM 0 H TRP A 6 -8.125 4.998 -3.088 1.00 0.00 H new ATOM 0 HA TRP A 6 -7.650 2.897 -2.576 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.982 4.119 0.129 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.674 2.440 -0.266 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.840 5.753 -2.109 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.366 5.762 -2.792 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.515 1.194 -0.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.107 4.001 -2.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.182 0.392 -0.443 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.476 1.794 -1.571 1.00 0.00 H new ATOM 124 N LEU A 7 -9.001 1.502 -0.697 1.00 0.00 N ATOM 125 CA LEU A 7 -10.059 0.722 -0.072 1.00 0.00 C ATOM 126 C LEU A 7 -9.588 0.253 1.302 1.00 0.00 C ATOM 127 O LEU A 7 -8.385 0.183 1.562 1.00 0.00 O ATOM 128 CB LEU A 7 -10.409 -0.487 -0.954 1.00 0.00 C ATOM 129 CG LEU A 7 -10.913 -0.031 -2.333 1.00 0.00 C ATOM 130 CD1 LEU A 7 -11.001 -1.244 -3.262 1.00 0.00 C ATOM 131 CD2 LEU A 7 -12.301 0.608 -2.205 1.00 0.00 C ATOM 0 H LEU A 7 -8.130 0.987 -0.823 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.951 1.338 0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.531 -1.121 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.173 -1.091 -0.464 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.219 0.704 -2.741 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.358 -0.927 -4.242 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.015 -1.696 -3.364 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.693 -1.974 -2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.647 0.927 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.000 -0.120 -1.793 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.244 1.472 -1.543 1.00 0.00 H new ATOM 143 N TRP A 8 -10.541 -0.069 2.181 1.00 0.00 N ATOM 144 CA TRP A 8 -10.237 -0.530 3.528 1.00 0.00 C ATOM 145 C TRP A 8 -9.371 -1.792 3.472 1.00 0.00 C ATOM 146 O TRP A 8 -8.420 -1.932 4.242 1.00 0.00 O ATOM 147 CB TRP A 8 -11.548 -0.797 4.278 1.00 0.00 C ATOM 148 CG TRP A 8 -12.446 -1.815 3.639 1.00 0.00 C ATOM 149 CD1 TRP A 8 -13.335 -1.573 2.658 1.00 0.00 C ATOM 150 CD2 TRP A 8 -12.562 -3.244 3.918 1.00 0.00 C ATOM 151 NE1 TRP A 8 -13.993 -2.723 2.295 1.00 0.00 N ATOM 152 CE2 TRP A 8 -13.554 -3.797 3.045 1.00 0.00 C ATOM 153 CE3 TRP A 8 -11.933 -4.138 4.818 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -13.897 -5.152 3.064 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -12.280 -5.507 4.840 1.00 0.00 C ATOM 156 CH2 TRP A 8 -13.258 -6.011 3.964 1.00 0.00 C ATOM 0 H TRP A 8 -11.539 -0.016 1.975 1.00 0.00 H new ATOM 0 HA TRP A 8 -9.676 0.238 4.061 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -11.310 -1.128 5.289 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -12.095 0.142 4.370 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -13.508 -0.603 2.215 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -14.709 -2.777 1.570 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -11.178 -3.768 5.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -14.649 -5.533 2.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -11.790 -6.172 5.535 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -13.515 -7.060 3.986 1.00 0.00 H new ATOM 167 N GLU A 9 -9.703 -2.712 2.559 1.00 0.00 N ATOM 168 CA GLU A 9 -8.959 -3.951 2.411 1.00 0.00 C ATOM 169 C GLU A 9 -7.584 -3.676 1.791 1.00 0.00 C ATOM 170 O GLU A 9 -6.604 -4.308 2.176 1.00 0.00 O ATOM 171 CB GLU A 9 -9.778 -4.958 1.582 1.00 0.00 C ATOM 172 CG GLU A 9 -10.079 -4.417 0.171 1.00 0.00 C ATOM 173 CD GLU A 9 -9.000 -4.821 -0.832 1.00 0.00 C ATOM 174 OE1 GLU A 9 -8.582 -5.999 -0.783 1.00 0.00 O ATOM 175 OE2 GLU A 9 -8.616 -3.942 -1.631 1.00 0.00 O ATOM 0 H GLU A 9 -10.486 -2.614 1.913 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.787 -4.393 3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.230 -5.897 1.503 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.714 -5.177 2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -11.046 -4.793 -0.164 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.154 -3.330 0.206 1.00 0.00 H new ATOM 182 N GLU A 10 -7.509 -2.730 0.843 1.00 0.00 N ATOM 183 CA GLU A 10 -6.251 -2.385 0.193 1.00 0.00 C ATOM 184 C GLU A 10 -5.254 -1.876 1.234 1.00 0.00 C ATOM 185 O GLU A 10 -4.092 -2.283 1.236 1.00 0.00 O ATOM 186 CB GLU A 10 -6.505 -1.325 -0.883 1.00 0.00 C ATOM 187 CG GLU A 10 -5.276 -1.203 -1.789 1.00 0.00 C ATOM 188 CD GLU A 10 -5.455 -0.100 -2.826 1.00 0.00 C ATOM 189 OE1 GLU A 10 -6.385 0.715 -2.642 1.00 0.00 O ATOM 190 OE2 GLU A 10 -4.656 -0.081 -3.791 1.00 0.00 O ATOM 0 H GLU A 10 -8.311 -2.193 0.514 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.828 -3.270 -0.283 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.379 -1.596 -1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.721 -0.364 -0.416 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.395 -0.994 -1.183 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.098 -2.153 -2.293 1.00 0.00 H new ATOM 197 N ASP A 11 -5.712 -0.988 2.123 1.00 0.00 N ATOM 198 CA ASP A 11 -4.867 -0.444 3.175 1.00 0.00 C ATOM 199 C ASP A 11 -4.325 -1.584 4.040 1.00 0.00 C ATOM 200 O ASP A 11 -3.133 -1.622 4.347 1.00 0.00 O ATOM 201 CB ASP A 11 -5.681 0.541 4.016 1.00 0.00 C ATOM 202 CG ASP A 11 -4.821 1.165 5.104 1.00 0.00 C ATOM 203 OD1 ASP A 11 -4.051 2.089 4.758 1.00 0.00 O ATOM 204 OD2 ASP A 11 -4.948 0.708 6.260 1.00 0.00 O ATOM 0 H ASP A 11 -6.668 -0.634 2.129 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.021 0.086 2.738 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.088 1.323 3.375 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.529 0.026 4.468 1.00 0.00 H new ATOM 209 N LYS A 12 -5.203 -2.518 4.426 1.00 0.00 N ATOM 210 CA LYS A 12 -4.810 -3.662 5.236 1.00 0.00 C ATOM 211 C LYS A 12 -3.751 -4.483 4.494 1.00 0.00 C ATOM 212 O LYS A 12 -2.754 -4.893 5.091 1.00 0.00 O ATOM 213 CB LYS A 12 -6.047 -4.514 5.539 1.00 0.00 C ATOM 214 CG LYS A 12 -5.719 -5.533 6.637 1.00 0.00 C ATOM 215 CD LYS A 12 -6.742 -6.678 6.626 1.00 0.00 C ATOM 216 CE LYS A 12 -8.134 -6.162 7.016 1.00 0.00 C ATOM 217 NZ LYS A 12 -8.889 -5.702 5.835 1.00 0.00 N ATOM 0 H LYS A 12 -6.194 -2.497 4.185 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.379 -3.320 6.177 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.871 -3.875 5.857 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.374 -5.030 4.637 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.716 -5.931 6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.723 -5.042 7.610 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.780 -7.129 5.635 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.430 -7.459 7.320 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.689 -6.954 7.519 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.033 -5.342 7.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.084 -4.684 5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.329 -5.875 4.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.787 -6.222 5.773 1.00 0.00 H new ATOM 231 N ASN A 13 -3.972 -4.719 3.193 1.00 0.00 N ATOM 232 CA ASN A 13 -3.044 -5.486 2.371 1.00 0.00 C ATOM 233 C ASN A 13 -1.676 -4.805 2.351 1.00 0.00 C ATOM 234 O ASN A 13 -0.652 -5.480 2.402 1.00 0.00 O ATOM 235 CB ASN A 13 -3.598 -5.611 0.945 1.00 0.00 C ATOM 236 CG ASN A 13 -4.884 -6.437 0.911 1.00 0.00 C ATOM 237 OD1 ASN A 13 -5.085 -7.318 1.744 1.00 0.00 O ATOM 238 ND2 ASN A 13 -5.754 -6.147 -0.058 1.00 0.00 N ATOM 0 H ASN A 13 -4.794 -4.384 2.690 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.929 -6.484 2.795 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.792 -4.617 0.541 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.850 -6.075 0.303 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.629 -6.666 -0.129 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.544 -5.407 -0.727 1.00 0.00 H new ATOM 245 N LEU A 14 -1.660 -3.468 2.277 1.00 0.00 N ATOM 246 CA LEU A 14 -0.418 -2.709 2.253 1.00 0.00 C ATOM 247 C LEU A 14 0.339 -2.908 3.566 1.00 0.00 C ATOM 248 O LEU A 14 1.510 -3.284 3.554 1.00 0.00 O ATOM 249 CB LEU A 14 -0.734 -1.223 2.024 1.00 0.00 C ATOM 250 CG LEU A 14 0.550 -0.377 2.094 1.00 0.00 C ATOM 251 CD1 LEU A 14 1.514 -0.797 0.983 1.00 0.00 C ATOM 252 CD2 LEU A 14 0.194 1.100 1.923 1.00 0.00 C ATOM 0 H LEU A 14 -2.502 -2.894 2.233 1.00 0.00 H new ATOM 0 HA LEU A 14 0.214 -3.063 1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.209 -1.093 1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.445 -0.877 2.775 1.00 0.00 H new ATOM 0 HG LEU A 14 1.028 -0.532 3.061 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.420 -0.193 1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.771 -1.849 1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.039 -0.648 0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.102 1.701 1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.288 1.249 0.957 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.486 1.405 2.718 1.00 0.00 H new ATOM 264 N ARG A 15 -0.330 -2.648 4.696 1.00 0.00 N ATOM 265 CA ARG A 15 0.292 -2.768 6.008 1.00 0.00 C ATOM 266 C ARG A 15 0.823 -4.186 6.216 1.00 0.00 C ATOM 267 O ARG A 15 1.994 -4.368 6.536 1.00 0.00 O ATOM 268 CB ARG A 15 -0.730 -2.407 7.095 1.00 0.00 C ATOM 269 CG ARG A 15 -1.037 -0.902 7.047 1.00 0.00 C ATOM 270 CD ARG A 15 -2.490 -0.646 7.451 1.00 0.00 C ATOM 271 NE ARG A 15 -2.741 -1.056 8.836 1.00 0.00 N ATOM 272 CZ ARG A 15 -3.923 -0.868 9.450 1.00 0.00 C ATOM 273 NH1 ARG A 15 -4.942 -0.299 8.792 1.00 0.00 N ATOM 274 NH2 ARG A 15 -4.081 -1.249 10.724 1.00 0.00 N ATOM 0 H ARG A 15 -1.306 -2.352 4.721 1.00 0.00 H new ATOM 0 HA ARG A 15 1.134 -2.079 6.072 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.647 -2.979 6.949 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.340 -2.676 8.077 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.366 -0.365 7.717 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.858 -0.519 6.042 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.720 0.413 7.336 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.156 -1.191 6.782 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.987 -1.503 9.357 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.823 -0.007 7.822 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.837 -0.158 9.261 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.306 -1.681 11.227 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.976 -1.107 11.191 1.00 0.00 H new ATOM 288 N SER A 16 -0.044 -5.185 6.035 1.00 0.00 N ATOM 289 CA SER A 16 0.328 -6.580 6.221 1.00 0.00 C ATOM 290 C SER A 16 1.462 -6.965 5.270 1.00 0.00 C ATOM 291 O SER A 16 2.407 -7.643 5.673 1.00 0.00 O ATOM 292 CB SER A 16 -0.897 -7.462 5.978 1.00 0.00 C ATOM 293 OG SER A 16 -1.957 -7.039 6.810 1.00 0.00 O ATOM 0 H SER A 16 -1.016 -5.046 5.757 1.00 0.00 H new ATOM 0 HA SER A 16 0.682 -6.726 7.242 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.197 -7.405 4.932 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.654 -8.504 6.183 1.00 0.00 H new ATOM 0 HG SER A 16 -2.424 -6.288 6.388 1.00 0.00 H new ATOM 299 N GLY A 17 1.358 -6.534 4.009 1.00 0.00 N ATOM 300 CA GLY A 17 2.348 -6.848 2.996 1.00 0.00 C ATOM 301 C GLY A 17 3.720 -6.319 3.396 1.00 0.00 C ATOM 302 O GLY A 17 4.652 -7.095 3.572 1.00 0.00 O ATOM 0 H GLY A 17 0.585 -5.960 3.671 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.398 -7.927 2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.049 -6.413 2.042 1.00 0.00 H new ATOM 306 N VAL A 18 3.844 -4.997 3.533 1.00 0.00 N ATOM 307 CA VAL A 18 5.113 -4.369 3.882 1.00 0.00 C ATOM 308 C VAL A 18 5.654 -4.947 5.192 1.00 0.00 C ATOM 309 O VAL A 18 6.853 -5.169 5.318 1.00 0.00 O ATOM 310 CB VAL A 18 4.916 -2.851 3.992 1.00 0.00 C ATOM 311 CG1 VAL A 18 6.193 -2.204 4.529 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.605 -2.273 2.610 1.00 0.00 C ATOM 0 H VAL A 18 3.074 -4.340 3.406 1.00 0.00 H new ATOM 0 HA VAL A 18 5.845 -4.574 3.101 1.00 0.00 H new ATOM 0 HB VAL A 18 4.088 -2.646 4.671 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.050 -1.126 4.606 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.421 -2.611 5.514 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.020 -2.413 3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.465 -1.195 2.690 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.433 -2.483 1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.695 -2.729 2.221 1.00 0.00 H new ATOM 322 N ARG A 19 4.771 -5.186 6.164 1.00 0.00 N ATOM 323 CA ARG A 19 5.169 -5.726 7.457 1.00 0.00 C ATOM 324 C ARG A 19 5.847 -7.092 7.288 1.00 0.00 C ATOM 325 O ARG A 19 6.860 -7.359 7.931 1.00 0.00 O ATOM 326 CB ARG A 19 3.924 -5.830 8.348 1.00 0.00 C ATOM 327 CG ARG A 19 4.276 -6.463 9.705 1.00 0.00 C ATOM 328 CD ARG A 19 3.854 -7.940 9.731 1.00 0.00 C ATOM 329 NE ARG A 19 2.410 -8.091 9.483 1.00 0.00 N ATOM 330 CZ ARG A 19 1.467 -7.853 10.414 1.00 0.00 C ATOM 331 NH1 ARG A 19 1.817 -7.473 11.651 1.00 0.00 N ATOM 332 NH2 ARG A 19 0.172 -7.996 10.102 1.00 0.00 N ATOM 0 H ARG A 19 3.770 -5.011 6.075 1.00 0.00 H new ATOM 0 HA ARG A 19 5.895 -5.063 7.928 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.498 -4.839 8.503 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.163 -6.429 7.849 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.348 -6.381 9.885 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.776 -5.921 10.507 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.414 -8.493 8.977 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.106 -8.375 10.698 1.00 0.00 H new ATOM 0 HE ARG A 19 2.108 -8.392 8.556 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.802 -7.363 11.891 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.098 -7.294 12.352 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.097 -8.284 9.161 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.545 -7.816 10.805 1.00 0.00 H new ATOM 346 N LYS A 20 5.283 -7.959 6.436 1.00 0.00 N ATOM 347 CA LYS A 20 5.814 -9.303 6.236 1.00 0.00 C ATOM 348 C LYS A 20 6.959 -9.297 5.216 1.00 0.00 C ATOM 349 O LYS A 20 8.088 -9.651 5.550 1.00 0.00 O ATOM 350 CB LYS A 20 4.671 -10.225 5.776 1.00 0.00 C ATOM 351 CG LYS A 20 5.210 -11.600 5.340 1.00 0.00 C ATOM 352 CD LYS A 20 6.049 -12.232 6.458 1.00 0.00 C ATOM 353 CE LYS A 20 6.421 -13.667 6.070 1.00 0.00 C ATOM 354 NZ LYS A 20 7.512 -14.180 6.920 1.00 0.00 N ATOM 0 H LYS A 20 4.457 -7.747 5.876 1.00 0.00 H new ATOM 0 HA LYS A 20 6.223 -9.674 7.176 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.954 -10.352 6.587 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.136 -9.761 4.947 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.379 -12.258 5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.816 -11.490 4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.951 -11.644 6.626 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.488 -12.231 7.393 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.547 -14.311 6.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.726 -13.697 5.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.745 -15.153 6.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.352 -13.577 6.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.210 -14.172 7.915 1.00 0.00 H new ATOM 368 N TYR A 21 6.659 -8.916 3.972 1.00 0.00 N ATOM 369 CA TYR A 21 7.639 -8.936 2.892 1.00 0.00 C ATOM 370 C TYR A 21 8.790 -7.962 3.162 1.00 0.00 C ATOM 371 O TYR A 21 9.908 -8.199 2.709 1.00 0.00 O ATOM 372 CB TYR A 21 6.938 -8.605 1.574 1.00 0.00 C ATOM 373 CG TYR A 21 6.066 -9.737 1.069 1.00 0.00 C ATOM 374 CD1 TYR A 21 6.633 -10.764 0.295 1.00 0.00 C ATOM 375 CD2 TYR A 21 4.694 -9.771 1.381 1.00 0.00 C ATOM 376 CE1 TYR A 21 5.832 -11.822 -0.166 1.00 0.00 C ATOM 377 CE2 TYR A 21 3.894 -10.830 0.919 1.00 0.00 C ATOM 378 CZ TYR A 21 4.463 -11.854 0.146 1.00 0.00 C ATOM 379 OH TYR A 21 3.687 -12.882 -0.305 1.00 0.00 O ATOM 0 H TYR A 21 5.735 -8.588 3.690 1.00 0.00 H new ATOM 0 HA TYR A 21 8.075 -9.933 2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 21 6.326 -7.713 1.708 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.688 -8.366 0.820 1.00 0.00 H new ATOM 0 HD1 TYR A 21 7.686 -10.740 0.054 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.256 -8.983 1.976 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.269 -12.611 -0.760 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.841 -10.856 1.159 1.00 0.00 H new ATOM 0 HH TYR A 21 3.787 -12.965 -1.276 1.00 0.00 H new ATOM 389 N GLY A 22 8.525 -6.876 3.898 1.00 0.00 N ATOM 390 CA GLY A 22 9.552 -5.900 4.234 1.00 0.00 C ATOM 391 C GLY A 22 9.472 -4.692 3.306 1.00 0.00 C ATOM 392 O GLY A 22 9.182 -4.831 2.118 1.00 0.00 O ATOM 0 H GLY A 22 7.601 -6.656 4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.431 -5.579 5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.537 -6.360 4.156 1.00 0.00 H new ATOM 396 N GLU A 23 9.734 -3.503 3.859 1.00 0.00 N ATOM 397 CA GLU A 23 9.701 -2.265 3.100 1.00 0.00 C ATOM 398 C GLU A 23 10.942 -2.176 2.211 1.00 0.00 C ATOM 399 O GLU A 23 12.053 -2.011 2.713 1.00 0.00 O ATOM 400 CB GLU A 23 9.645 -1.085 4.079 1.00 0.00 C ATOM 401 CG GLU A 23 9.306 0.204 3.327 1.00 0.00 C ATOM 402 CD GLU A 23 9.355 1.411 4.258 1.00 0.00 C ATOM 403 OE1 GLU A 23 9.120 1.207 5.472 1.00 0.00 O ATOM 404 OE2 GLU A 23 9.622 2.515 3.738 1.00 0.00 O ATOM 0 H GLU A 23 9.973 -3.380 4.843 1.00 0.00 H new ATOM 0 HA GLU A 23 8.819 -2.237 2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.896 -1.275 4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.603 -0.978 4.587 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.009 0.345 2.506 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.313 0.121 2.886 1.00 0.00 H new ATOM 411 N GLY A 24 10.753 -2.285 0.891 1.00 0.00 N ATOM 412 CA GLY A 24 11.858 -2.208 -0.051 1.00 0.00 C ATOM 413 C GLY A 24 11.511 -2.944 -1.338 1.00 0.00 C ATOM 414 O GLY A 24 11.575 -2.364 -2.422 1.00 0.00 O ATOM 0 H GLY A 24 9.841 -2.427 0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.085 -1.165 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.754 -2.642 0.393 1.00 0.00 H new ATOM 418 N ASN A 25 11.145 -4.228 -1.219 1.00 0.00 N ATOM 419 CA ASN A 25 10.809 -5.049 -2.377 1.00 0.00 C ATOM 420 C ASN A 25 9.375 -4.758 -2.830 1.00 0.00 C ATOM 421 O ASN A 25 8.525 -5.648 -2.856 1.00 0.00 O ATOM 422 CB ASN A 25 11.010 -6.539 -2.044 1.00 0.00 C ATOM 423 CG ASN A 25 10.222 -6.968 -0.806 1.00 0.00 C ATOM 424 OD1 ASN A 25 9.108 -7.464 -0.919 1.00 0.00 O ATOM 425 ND2 ASN A 25 10.812 -6.788 0.376 1.00 0.00 N ATOM 0 H ASN A 25 11.076 -4.716 -0.326 1.00 0.00 H new ATOM 0 HA ASN A 25 11.475 -4.800 -3.204 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.701 -7.144 -2.896 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.070 -6.733 -1.882 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.334 -7.068 1.233 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.742 -6.371 0.424 1.00 0.00 H new ATOM 432 N TRP A 26 9.118 -3.497 -3.201 1.00 0.00 N ATOM 433 CA TRP A 26 7.810 -3.072 -3.672 1.00 0.00 C ATOM 434 C TRP A 26 7.391 -3.908 -4.880 1.00 0.00 C ATOM 435 O TRP A 26 6.203 -4.112 -5.108 1.00 0.00 O ATOM 436 CB TRP A 26 7.865 -1.588 -4.032 1.00 0.00 C ATOM 437 CG TRP A 26 8.176 -0.688 -2.878 1.00 0.00 C ATOM 438 CD1 TRP A 26 9.306 0.022 -2.717 1.00 0.00 C ATOM 439 CD2 TRP A 26 7.363 -0.390 -1.702 1.00 0.00 C ATOM 440 NE1 TRP A 26 9.275 0.738 -1.545 1.00 0.00 N ATOM 441 CE2 TRP A 26 8.088 0.521 -0.870 1.00 0.00 C ATOM 442 CE3 TRP A 26 6.086 -0.795 -1.247 1.00 0.00 C ATOM 443 CZ2 TRP A 26 7.577 0.999 0.339 1.00 0.00 C ATOM 444 CZ3 TRP A 26 5.567 -0.313 -0.027 1.00 0.00 C ATOM 445 CH2 TRP A 26 6.311 0.580 0.763 1.00 0.00 C ATOM 0 H TRP A 26 9.814 -2.751 -3.180 1.00 0.00 H new ATOM 0 HA TRP A 26 7.070 -3.219 -2.886 1.00 0.00 H new ATOM 0 HB2 TRP A 26 8.618 -1.441 -4.806 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.907 -1.294 -4.460 1.00 0.00 H new ATOM 0 HD1 TRP A 26 10.129 0.029 -3.416 1.00 0.00 H new ATOM 0 HE1 TRP A 26 10.025 1.347 -1.217 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.501 -1.482 -1.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.154 1.686 0.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.590 -0.633 0.303 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.906 0.942 1.696 1.00 0.00 H new ATOM 456 N SER A 27 8.376 -4.393 -5.648 1.00 0.00 N ATOM 457 CA SER A 27 8.120 -5.222 -6.811 1.00 0.00 C ATOM 458 C SER A 27 7.354 -6.477 -6.393 1.00 0.00 C ATOM 459 O SER A 27 6.222 -6.682 -6.819 1.00 0.00 O ATOM 460 CB SER A 27 9.457 -5.589 -7.462 1.00 0.00 C ATOM 461 OG SER A 27 10.356 -6.056 -6.472 1.00 0.00 O ATOM 0 H SER A 27 9.365 -4.217 -5.473 1.00 0.00 H new ATOM 0 HA SER A 27 7.511 -4.678 -7.533 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.305 -6.357 -8.221 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.877 -4.720 -7.968 1.00 0.00 H new ATOM 0 HG SER A 27 11.210 -6.292 -6.891 1.00 0.00 H new ATOM 467 N LYS A 28 7.978 -7.312 -5.554 1.00 0.00 N ATOM 468 CA LYS A 28 7.361 -8.545 -5.084 1.00 0.00 C ATOM 469 C LYS A 28 5.994 -8.253 -4.469 1.00 0.00 C ATOM 470 O LYS A 28 5.012 -8.900 -4.814 1.00 0.00 O ATOM 471 CB LYS A 28 8.277 -9.219 -4.058 1.00 0.00 C ATOM 472 CG LYS A 28 9.484 -9.842 -4.769 1.00 0.00 C ATOM 473 CD LYS A 28 10.470 -10.410 -3.740 1.00 0.00 C ATOM 474 CE LYS A 28 9.799 -11.515 -2.916 1.00 0.00 C ATOM 475 NZ LYS A 28 10.797 -12.290 -2.156 1.00 0.00 N ATOM 0 H LYS A 28 8.916 -7.149 -5.188 1.00 0.00 H new ATOM 0 HA LYS A 28 7.218 -9.218 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.614 -8.488 -3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.727 -9.987 -3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.151 -10.634 -5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.981 -9.091 -5.384 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.348 -10.808 -4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.817 -9.614 -3.080 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.077 -11.073 -2.229 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.244 -12.180 -3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.316 -13.031 -1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.471 -12.729 -2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.309 -11.657 -1.509 1.00 0.00 H new ATOM 489 N ILE A 29 5.935 -7.278 -3.556 1.00 0.00 N ATOM 490 CA ILE A 29 4.690 -6.918 -2.889 1.00 0.00 C ATOM 491 C ILE A 29 3.595 -6.623 -3.926 1.00 0.00 C ATOM 492 O ILE A 29 2.496 -7.166 -3.835 1.00 0.00 O ATOM 493 CB ILE A 29 4.945 -5.707 -1.973 1.00 0.00 C ATOM 494 CG1 ILE A 29 5.725 -6.167 -0.733 1.00 0.00 C ATOM 495 CG2 ILE A 29 3.612 -5.085 -1.538 1.00 0.00 C ATOM 496 CD1 ILE A 29 6.462 -4.983 -0.101 1.00 0.00 C ATOM 0 H ILE A 29 6.741 -6.725 -3.265 1.00 0.00 H new ATOM 0 HA ILE A 29 4.341 -7.750 -2.278 1.00 0.00 H new ATOM 0 HB ILE A 29 5.523 -4.960 -2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.041 -6.608 -0.008 1.00 0.00 H new ATOM 0 HG13 ILE A 29 6.439 -6.943 -1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.804 -4.229 -0.891 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.059 -4.757 -2.418 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.025 -5.826 -0.996 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.011 -5.323 0.777 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.160 -4.561 -0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.741 -4.221 0.195 1.00 0.00 H new ATOM 508 N LEU A 30 3.899 -5.765 -4.904 1.00 0.00 N ATOM 509 CA LEU A 30 2.939 -5.384 -5.935 1.00 0.00 C ATOM 510 C LEU A 30 2.500 -6.606 -6.751 1.00 0.00 C ATOM 511 O LEU A 30 1.317 -6.766 -7.029 1.00 0.00 O ATOM 512 CB LEU A 30 3.580 -4.317 -6.835 1.00 0.00 C ATOM 513 CG LEU A 30 2.660 -3.961 -8.015 1.00 0.00 C ATOM 514 CD1 LEU A 30 1.295 -3.486 -7.506 1.00 0.00 C ATOM 515 CD2 LEU A 30 3.309 -2.842 -8.831 1.00 0.00 C ATOM 0 H LEU A 30 4.812 -5.320 -5.000 1.00 0.00 H new ATOM 0 HA LEU A 30 2.044 -4.972 -5.468 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.789 -3.421 -6.250 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.536 -4.681 -7.212 1.00 0.00 H new ATOM 0 HG LEU A 30 2.516 -4.847 -8.634 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.657 -3.238 -8.354 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.829 -4.279 -6.920 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.427 -2.603 -6.881 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.664 -2.583 -9.670 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.451 -1.966 -8.198 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.275 -3.179 -9.207 1.00 0.00 H new ATOM 527 N LEU A 31 3.452 -7.458 -7.142 1.00 0.00 N ATOM 528 CA LEU A 31 3.152 -8.637 -7.952 1.00 0.00 C ATOM 529 C LEU A 31 2.262 -9.619 -7.182 1.00 0.00 C ATOM 530 O LEU A 31 1.336 -10.193 -7.753 1.00 0.00 O ATOM 531 CB LEU A 31 4.469 -9.327 -8.360 1.00 0.00 C ATOM 532 CG LEU A 31 4.937 -8.878 -9.763 1.00 0.00 C ATOM 533 CD1 LEU A 31 4.019 -9.468 -10.840 1.00 0.00 C ATOM 534 CD2 LEU A 31 4.952 -7.348 -9.880 1.00 0.00 C ATOM 0 H LEU A 31 4.439 -7.351 -6.909 1.00 0.00 H new ATOM 0 HA LEU A 31 2.612 -8.320 -8.844 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.243 -9.097 -7.627 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.332 -10.408 -8.351 1.00 0.00 H new ATOM 0 HG LEU A 31 5.953 -9.245 -9.910 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.358 -9.145 -11.824 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.047 -10.556 -10.786 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.998 -9.123 -10.677 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.285 -7.063 -10.878 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.948 -6.960 -9.708 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.633 -6.933 -9.137 1.00 0.00 H new ATOM 546 N HIS A 32 2.552 -9.823 -5.896 1.00 0.00 N ATOM 547 CA HIS A 32 1.818 -10.778 -5.078 1.00 0.00 C ATOM 548 C HIS A 32 0.407 -10.263 -4.793 1.00 0.00 C ATOM 549 O HIS A 32 -0.570 -10.965 -5.056 1.00 0.00 O ATOM 550 CB HIS A 32 2.594 -11.032 -3.783 1.00 0.00 C ATOM 551 CG HIS A 32 3.908 -11.738 -4.028 1.00 0.00 C ATOM 552 ND1 HIS A 32 4.509 -12.557 -3.081 1.00 0.00 N ATOM 553 CD2 HIS A 32 4.763 -11.767 -5.106 1.00 0.00 C ATOM 554 CE1 HIS A 32 5.655 -13.009 -3.630 1.00 0.00 C ATOM 555 NE2 HIS A 32 5.869 -12.563 -4.865 1.00 0.00 N ATOM 0 H HIS A 32 3.296 -9.333 -5.400 1.00 0.00 H new ATOM 0 HA HIS A 32 1.717 -11.721 -5.615 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.783 -10.082 -3.283 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.983 -11.631 -3.108 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.591 -11.233 -6.029 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.335 -13.671 -3.115 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.656 -12.760 -5.483 1.00 0.00 H new ATOM 563 N TYR A 33 0.298 -9.042 -4.263 1.00 0.00 N ATOM 564 CA TYR A 33 -0.998 -8.441 -3.972 1.00 0.00 C ATOM 565 C TYR A 33 -1.586 -7.862 -5.263 1.00 0.00 C ATOM 566 O TYR A 33 -1.024 -8.050 -6.339 1.00 0.00 O ATOM 567 CB TYR A 33 -0.821 -7.355 -2.908 1.00 0.00 C ATOM 568 CG TYR A 33 -0.595 -7.907 -1.516 1.00 0.00 C ATOM 569 CD1 TYR A 33 -1.696 -8.249 -0.711 1.00 0.00 C ATOM 570 CD2 TYR A 33 0.711 -8.072 -1.023 1.00 0.00 C ATOM 571 CE1 TYR A 33 -1.491 -8.750 0.586 1.00 0.00 C ATOM 572 CE2 TYR A 33 0.916 -8.573 0.273 1.00 0.00 C ATOM 573 CZ TYR A 33 -0.184 -8.910 1.078 1.00 0.00 C ATOM 574 OH TYR A 33 0.016 -9.394 2.338 1.00 0.00 O ATOM 0 H TYR A 33 1.096 -8.452 -4.028 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.688 -9.191 -3.586 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.024 -6.723 -3.182 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.706 -6.718 -2.899 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.700 -8.127 -1.090 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.558 -7.813 -1.641 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.337 -9.012 1.204 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.920 -8.699 0.650 1.00 0.00 H new ATOM 0 HH TYR A 33 0.951 -9.668 2.438 1.00 0.00 H new ATOM 584 N LYS A 34 -2.725 -7.162 -5.157 1.00 0.00 N ATOM 585 CA LYS A 34 -3.377 -6.561 -6.314 1.00 0.00 C ATOM 586 C LYS A 34 -3.926 -5.187 -5.934 1.00 0.00 C ATOM 587 O LYS A 34 -5.123 -5.034 -5.696 1.00 0.00 O ATOM 588 CB LYS A 34 -4.502 -7.485 -6.822 1.00 0.00 C ATOM 589 CG LYS A 34 -3.924 -8.575 -7.742 1.00 0.00 C ATOM 590 CD LYS A 34 -3.680 -9.866 -6.952 1.00 0.00 C ATOM 591 CE LYS A 34 -2.710 -10.763 -7.727 1.00 0.00 C ATOM 592 NZ LYS A 34 -2.325 -11.940 -6.931 1.00 0.00 N ATOM 0 H LYS A 34 -3.210 -7.002 -4.274 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.653 -6.434 -7.119 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.012 -7.946 -5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.246 -6.900 -7.363 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.613 -8.769 -8.564 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.989 -8.229 -8.184 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.270 -9.632 -5.970 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.623 -10.388 -6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.174 -11.086 -8.659 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.820 -10.194 -7.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.057 -12.717 -7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.518 -11.698 -6.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.128 -12.237 -6.340 1.00 0.00 H new ATOM 606 N PHE A 35 -3.040 -4.187 -5.886 1.00 0.00 N ATOM 607 CA PHE A 35 -3.427 -2.819 -5.572 1.00 0.00 C ATOM 608 C PHE A 35 -3.967 -2.143 -6.838 1.00 0.00 C ATOM 609 O PHE A 35 -3.800 -2.668 -7.940 1.00 0.00 O ATOM 610 CB PHE A 35 -2.214 -2.063 -5.026 1.00 0.00 C ATOM 611 CG PHE A 35 -1.528 -2.755 -3.867 1.00 0.00 C ATOM 612 CD1 PHE A 35 -2.013 -2.587 -2.559 1.00 0.00 C ATOM 613 CD2 PHE A 35 -0.394 -3.553 -4.094 1.00 0.00 C ATOM 614 CE1 PHE A 35 -1.371 -3.218 -1.482 1.00 0.00 C ATOM 615 CE2 PHE A 35 0.251 -4.180 -3.017 1.00 0.00 C ATOM 616 CZ PHE A 35 -0.238 -4.016 -1.710 1.00 0.00 C ATOM 0 H PHE A 35 -2.043 -4.307 -6.063 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.210 -2.814 -4.814 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.493 -1.924 -5.831 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.531 -1.070 -4.707 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.882 -1.971 -2.382 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.019 -3.684 -5.098 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.748 -3.090 -0.478 1.00 0.00 H new ATOM 0 HE2 PHE A 35 1.125 -4.790 -3.193 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.256 -4.503 -0.882 1.00 0.00 H new ATOM 626 N ASN A 36 -4.616 -0.980 -6.683 1.00 0.00 N ATOM 627 CA ASN A 36 -5.205 -0.261 -7.814 1.00 0.00 C ATOM 628 C ASN A 36 -4.262 0.853 -8.282 1.00 0.00 C ATOM 629 O ASN A 36 -4.013 1.794 -7.544 1.00 0.00 O ATOM 630 CB ASN A 36 -6.564 0.306 -7.384 1.00 0.00 C ATOM 631 CG ASN A 36 -7.255 1.041 -8.530 1.00 0.00 C ATOM 632 OD1 ASN A 36 -7.740 2.154 -8.349 1.00 0.00 O ATOM 633 ND2 ASN A 36 -7.307 0.417 -9.709 1.00 0.00 N ATOM 0 H ASN A 36 -4.745 -0.519 -5.782 1.00 0.00 H new ATOM 0 HA ASN A 36 -5.353 -0.941 -8.653 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -7.203 -0.505 -7.034 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.425 0.988 -6.545 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.763 0.865 -10.504 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.891 -0.508 -9.815 1.00 0.00 H new ATOM 640 N ASN A 37 -3.741 0.727 -9.521 1.00 0.00 N ATOM 641 CA ASN A 37 -2.808 1.700 -10.122 1.00 0.00 C ATOM 642 C ASN A 37 -1.715 2.119 -9.125 1.00 0.00 C ATOM 643 O ASN A 37 -1.248 3.258 -9.146 1.00 0.00 O ATOM 644 CB ASN A 37 -3.579 2.920 -10.675 1.00 0.00 C ATOM 645 CG ASN A 37 -4.271 3.737 -9.581 1.00 0.00 C ATOM 646 OD1 ASN A 37 -5.459 3.561 -9.333 1.00 0.00 O ATOM 647 ND2 ASN A 37 -3.532 4.640 -8.937 1.00 0.00 N ATOM 0 H ASN A 37 -3.958 -0.058 -10.135 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.304 1.217 -10.959 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.888 3.564 -11.219 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.325 2.577 -11.391 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.952 5.216 -8.207 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.547 4.755 -9.174 1.00 0.00 H new ATOM 654 N ARG A 38 -1.310 1.187 -8.258 1.00 0.00 N ATOM 655 CA ARG A 38 -0.295 1.437 -7.248 1.00 0.00 C ATOM 656 C ARG A 38 1.043 0.870 -7.733 1.00 0.00 C ATOM 657 O ARG A 38 1.383 -0.274 -7.439 1.00 0.00 O ATOM 658 CB ARG A 38 -0.764 0.784 -5.935 1.00 0.00 C ATOM 659 CG ARG A 38 -0.977 1.839 -4.844 1.00 0.00 C ATOM 660 CD ARG A 38 -2.104 2.810 -5.235 1.00 0.00 C ATOM 661 NE ARG A 38 -3.424 2.324 -4.798 1.00 0.00 N ATOM 662 CZ ARG A 38 -4.561 3.004 -5.039 1.00 0.00 C ATOM 663 NH1 ARG A 38 -4.529 4.126 -5.770 1.00 0.00 N ATOM 664 NH2 ARG A 38 -5.725 2.564 -4.554 1.00 0.00 N ATOM 0 H ARG A 38 -1.682 0.237 -8.242 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.152 2.503 -7.073 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.693 0.240 -6.106 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.025 0.055 -5.602 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.223 1.350 -3.902 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.053 2.394 -4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.912 3.787 -4.791 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.107 2.946 -6.316 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.479 1.439 -4.294 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.643 4.466 -6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.391 4.641 -5.952 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.755 1.709 -3.998 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.583 3.083 -4.739 1.00 0.00 H new ATOM 678 N THR A 39 1.794 1.678 -8.495 1.00 0.00 N ATOM 679 CA THR A 39 3.062 1.250 -9.071 1.00 0.00 C ATOM 680 C THR A 39 4.241 1.715 -8.212 1.00 0.00 C ATOM 681 O THR A 39 4.832 2.753 -8.495 1.00 0.00 O ATOM 682 CB THR A 39 3.175 1.806 -10.497 1.00 0.00 C ATOM 683 OG1 THR A 39 2.974 3.203 -10.478 1.00 0.00 O ATOM 684 CG2 THR A 39 2.118 1.155 -11.392 1.00 0.00 C ATOM 0 H THR A 39 1.536 2.638 -8.724 1.00 0.00 H new ATOM 0 HA THR A 39 3.092 0.161 -9.102 1.00 0.00 H new ATOM 0 HB THR A 39 4.168 1.585 -10.889 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.422 3.587 -9.695 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.202 1.553 -12.403 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.273 0.076 -11.413 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.125 1.371 -10.999 1.00 0.00 H new ATOM 692 N SER A 40 4.575 0.916 -7.178 1.00 0.00 N ATOM 693 CA SER A 40 5.718 1.147 -6.270 1.00 0.00 C ATOM 694 C SER A 40 5.671 2.527 -5.583 1.00 0.00 C ATOM 695 O SER A 40 5.384 2.605 -4.392 1.00 0.00 O ATOM 696 CB SER A 40 7.049 0.924 -7.018 1.00 0.00 C ATOM 697 OG SER A 40 7.264 1.926 -7.990 1.00 0.00 O ATOM 0 H SER A 40 4.047 0.075 -6.946 1.00 0.00 H new ATOM 0 HA SER A 40 5.646 0.416 -5.465 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.874 0.922 -6.305 1.00 0.00 H new ATOM 0 HB3 SER A 40 7.040 -0.055 -7.497 1.00 0.00 H new ATOM 0 HG SER A 40 8.115 1.761 -8.448 1.00 0.00 H new ATOM 703 N VAL A 41 5.969 3.598 -6.326 1.00 0.00 N ATOM 704 CA VAL A 41 6.005 4.956 -5.789 1.00 0.00 C ATOM 705 C VAL A 41 4.757 5.247 -4.951 1.00 0.00 C ATOM 706 O VAL A 41 4.865 5.822 -3.871 1.00 0.00 O ATOM 707 CB VAL A 41 6.121 5.954 -6.954 1.00 0.00 C ATOM 708 CG1 VAL A 41 6.094 7.389 -6.416 1.00 0.00 C ATOM 709 CG2 VAL A 41 7.437 5.723 -7.706 1.00 0.00 C ATOM 0 H VAL A 41 6.192 3.544 -7.320 1.00 0.00 H new ATOM 0 HA VAL A 41 6.871 5.059 -5.135 1.00 0.00 H new ATOM 0 HB VAL A 41 5.281 5.804 -7.632 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.177 8.090 -7.246 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.157 7.562 -5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.929 7.537 -5.732 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.514 6.432 -8.530 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.275 5.866 -7.024 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.458 4.707 -8.099 1.00 0.00 H new ATOM 719 N MET A 42 3.580 4.856 -5.451 1.00 0.00 N ATOM 720 CA MET A 42 2.321 5.103 -4.760 1.00 0.00 C ATOM 721 C MET A 42 2.288 4.354 -3.424 1.00 0.00 C ATOM 722 O MET A 42 1.910 4.927 -2.402 1.00 0.00 O ATOM 723 CB MET A 42 1.153 4.664 -5.649 1.00 0.00 C ATOM 724 CG MET A 42 0.963 5.644 -6.813 1.00 0.00 C ATOM 725 SD MET A 42 2.063 5.349 -8.221 1.00 0.00 S ATOM 726 CE MET A 42 1.462 6.646 -9.331 1.00 0.00 C ATOM 0 H MET A 42 3.479 4.364 -6.339 1.00 0.00 H new ATOM 0 HA MET A 42 2.231 6.170 -4.554 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.340 3.663 -6.036 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.239 4.611 -5.058 1.00 0.00 H new ATOM 0 HG2 MET A 42 -0.070 5.587 -7.156 1.00 0.00 H new ATOM 0 HG3 MET A 42 1.123 6.659 -6.448 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.028 6.619 -10.262 1.00 0.00 H new ATOM 0 HE2 MET A 42 0.406 6.482 -9.544 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.590 7.619 -8.857 1.00 0.00 H new ATOM 736 N LEU A 43 2.683 3.074 -3.433 1.00 0.00 N ATOM 737 CA LEU A 43 2.703 2.262 -2.221 1.00 0.00 C ATOM 738 C LEU A 43 3.618 2.922 -1.192 1.00 0.00 C ATOM 739 O LEU A 43 3.239 3.097 -0.035 1.00 0.00 O ATOM 740 CB LEU A 43 3.196 0.845 -2.554 1.00 0.00 C ATOM 741 CG LEU A 43 2.202 0.138 -3.488 1.00 0.00 C ATOM 742 CD1 LEU A 43 2.939 -0.904 -4.327 1.00 0.00 C ATOM 743 CD2 LEU A 43 1.123 -0.560 -2.664 1.00 0.00 C ATOM 0 H LEU A 43 2.993 2.582 -4.271 1.00 0.00 H new ATOM 0 HA LEU A 43 1.698 2.188 -1.807 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.176 0.896 -3.027 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.315 0.269 -1.636 1.00 0.00 H new ATOM 0 HG LEU A 43 1.741 0.879 -4.141 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.232 -1.404 -4.989 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.709 -0.413 -4.923 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.403 -1.639 -3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.421 -1.059 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.586 -1.297 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.590 0.177 -2.063 1.00 0.00 H new ATOM 755 N LYS A 44 4.823 3.290 -1.634 1.00 0.00 N ATOM 756 CA LYS A 44 5.806 3.942 -0.788 1.00 0.00 C ATOM 757 C LYS A 44 5.245 5.255 -0.238 1.00 0.00 C ATOM 758 O LYS A 44 5.438 5.564 0.932 1.00 0.00 O ATOM 759 CB LYS A 44 7.067 4.197 -1.626 1.00 0.00 C ATOM 760 CG LYS A 44 8.162 4.861 -0.775 1.00 0.00 C ATOM 761 CD LYS A 44 9.106 5.668 -1.679 1.00 0.00 C ATOM 762 CE LYS A 44 8.676 7.144 -1.722 1.00 0.00 C ATOM 763 NZ LYS A 44 7.318 7.305 -2.281 1.00 0.00 N ATOM 0 H LYS A 44 5.138 3.140 -2.592 1.00 0.00 H new ATOM 0 HA LYS A 44 6.052 3.306 0.062 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.436 3.255 -2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.822 4.836 -2.475 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.710 5.515 -0.030 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.725 4.101 -0.232 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.128 5.591 -1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.100 5.251 -2.686 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.706 7.561 -0.715 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.386 7.712 -2.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.167 8.299 -2.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.216 6.703 -3.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.614 7.026 -1.568 1.00 0.00 H new ATOM 777 N ASP A 45 4.564 6.030 -1.090 1.00 0.00 N ATOM 778 CA ASP A 45 4.025 7.325 -0.700 1.00 0.00 C ATOM 779 C ASP A 45 3.040 7.175 0.460 1.00 0.00 C ATOM 780 O ASP A 45 3.239 7.770 1.519 1.00 0.00 O ATOM 781 CB ASP A 45 3.352 7.979 -1.909 1.00 0.00 C ATOM 782 CG ASP A 45 2.930 9.404 -1.584 1.00 0.00 C ATOM 783 OD1 ASP A 45 3.841 10.253 -1.487 1.00 0.00 O ATOM 784 OD2 ASP A 45 1.707 9.615 -1.439 1.00 0.00 O ATOM 0 H ASP A 45 4.376 5.775 -2.059 1.00 0.00 H new ATOM 0 HA ASP A 45 4.839 7.964 -0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.038 7.982 -2.756 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.481 7.395 -2.206 1.00 0.00 H new ATOM 789 N ARG A 46 1.977 6.381 0.266 1.00 0.00 N ATOM 790 CA ARG A 46 0.978 6.180 1.307 1.00 0.00 C ATOM 791 C ARG A 46 1.647 5.645 2.570 1.00 0.00 C ATOM 792 O ARG A 46 1.370 6.126 3.666 1.00 0.00 O ATOM 793 CB ARG A 46 -0.103 5.207 0.822 1.00 0.00 C ATOM 794 CG ARG A 46 -1.150 5.012 1.931 1.00 0.00 C ATOM 795 CD ARG A 46 -2.229 4.040 1.458 1.00 0.00 C ATOM 796 NE ARG A 46 -3.233 3.808 2.509 1.00 0.00 N ATOM 797 CZ ARG A 46 -4.337 4.561 2.662 1.00 0.00 C ATOM 798 NH1 ARG A 46 -4.561 5.615 1.863 1.00 0.00 N ATOM 799 NH2 ARG A 46 -5.215 4.253 3.621 1.00 0.00 N ATOM 0 H ARG A 46 1.794 5.873 -0.600 1.00 0.00 H new ATOM 0 HA ARG A 46 0.506 7.135 1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.579 5.595 -0.079 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.346 4.249 0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.672 4.628 2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.600 5.970 2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.716 4.438 0.568 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.770 3.093 1.174 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.083 3.034 3.156 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.891 5.852 1.131 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.401 6.180 1.987 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.045 3.452 4.230 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.055 4.818 3.744 1.00 0.00 H new ATOM 813 N TRP A 47 2.522 4.645 2.414 1.00 0.00 N ATOM 814 CA TRP A 47 3.204 4.039 3.543 1.00 0.00 C ATOM 815 C TRP A 47 3.974 5.095 4.333 1.00 0.00 C ATOM 816 O TRP A 47 3.870 5.146 5.553 1.00 0.00 O ATOM 817 CB TRP A 47 4.146 2.947 3.044 1.00 0.00 C ATOM 818 CG TRP A 47 4.800 2.164 4.134 1.00 0.00 C ATOM 819 CD1 TRP A 47 6.120 2.083 4.359 1.00 0.00 C ATOM 820 CD2 TRP A 47 4.180 1.349 5.170 1.00 0.00 C ATOM 821 NE1 TRP A 47 6.386 1.282 5.442 1.00 0.00 N ATOM 822 CE2 TRP A 47 5.212 0.793 5.990 1.00 0.00 C ATOM 823 CE3 TRP A 47 2.848 1.018 5.507 1.00 0.00 C ATOM 824 CZ2 TRP A 47 4.936 -0.048 7.074 1.00 0.00 C ATOM 825 CZ3 TRP A 47 2.567 0.177 6.601 1.00 0.00 C ATOM 826 CH2 TRP A 47 3.605 -0.360 7.378 1.00 0.00 C ATOM 0 H TRP A 47 2.769 4.243 1.510 1.00 0.00 H new ATOM 0 HA TRP A 47 2.465 3.593 4.209 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.587 2.264 2.405 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.918 3.403 2.425 1.00 0.00 H new ATOM 0 HD1 TRP A 47 6.873 2.582 3.767 1.00 0.00 H new ATOM 0 HE1 TRP A 47 7.321 1.075 5.795 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.035 1.415 4.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 5.741 -0.452 7.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.541 -0.057 6.845 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.378 -1.012 8.208 1.00 0.00 H new ATOM 837 N ARG A 48 4.746 5.934 3.634 1.00 0.00 N ATOM 838 CA ARG A 48 5.530 6.982 4.270 1.00 0.00 C ATOM 839 C ARG A 48 4.621 7.875 5.109 1.00 0.00 C ATOM 840 O ARG A 48 4.858 8.055 6.303 1.00 0.00 O ATOM 841 CB ARG A 48 6.246 7.805 3.190 1.00 0.00 C ATOM 842 CG ARG A 48 7.603 7.169 2.844 1.00 0.00 C ATOM 843 CD ARG A 48 8.642 7.501 3.925 1.00 0.00 C ATOM 844 NE ARG A 48 8.721 8.952 4.155 1.00 0.00 N ATOM 845 CZ ARG A 48 9.468 9.789 3.417 1.00 0.00 C ATOM 846 NH1 ARG A 48 10.253 9.323 2.435 1.00 0.00 N ATOM 847 NH2 ARG A 48 9.420 11.100 3.671 1.00 0.00 N ATOM 0 H ARG A 48 4.840 5.901 2.619 1.00 0.00 H new ATOM 0 HA ARG A 48 6.275 6.535 4.928 1.00 0.00 H new ATOM 0 HB2 ARG A 48 5.625 7.862 2.296 1.00 0.00 H new ATOM 0 HB3 ARG A 48 6.395 8.826 3.541 1.00 0.00 H new ATOM 0 HG2 ARG A 48 7.493 6.088 2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 48 7.947 7.534 1.876 1.00 0.00 H new ATOM 0 HD2 ARG A 48 8.379 6.996 4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.619 7.124 3.623 1.00 0.00 H new ATOM 0 HE ARG A 48 8.175 9.346 4.921 1.00 0.00 H new ATOM 0 HH11 ARG A 48 10.288 8.322 2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 48 10.816 9.969 1.882 1.00 0.00 H new ATOM 0 HH21 ARG A 48 8.821 11.453 4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.982 11.747 3.118 1.00 0.00 H new ATOM 861 N THR A 49 3.580 8.431 4.480 1.00 0.00 N ATOM 862 CA THR A 49 2.641 9.309 5.160 1.00 0.00 C ATOM 863 C THR A 49 2.043 8.607 6.380 1.00 0.00 C ATOM 864 O THR A 49 1.933 9.205 7.450 1.00 0.00 O ATOM 865 CB THR A 49 1.540 9.722 4.177 1.00 0.00 C ATOM 866 OG1 THR A 49 2.130 10.231 3.000 1.00 0.00 O ATOM 867 CG2 THR A 49 0.658 10.802 4.808 1.00 0.00 C ATOM 0 H THR A 49 3.371 8.282 3.493 1.00 0.00 H new ATOM 0 HA THR A 49 3.162 10.200 5.510 1.00 0.00 H new ATOM 0 HB THR A 49 0.929 8.852 3.937 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.364 9.489 2.404 1.00 0.00 H new ATOM 0 HG21 THR A 49 -0.123 11.091 4.104 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.201 10.413 5.718 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.267 11.672 5.052 1.00 0.00 H new ATOM 875 N MET A 50 1.651 7.339 6.217 1.00 0.00 N ATOM 876 CA MET A 50 1.033 6.581 7.290 1.00 0.00 C ATOM 877 C MET A 50 2.035 6.310 8.409 1.00 0.00 C ATOM 878 O MET A 50 1.651 6.236 9.575 1.00 0.00 O ATOM 879 CB MET A 50 0.462 5.274 6.716 1.00 0.00 C ATOM 880 CG MET A 50 -0.301 4.494 7.794 1.00 0.00 C ATOM 881 SD MET A 50 -1.708 5.388 8.505 1.00 0.00 S ATOM 882 CE MET A 50 -2.330 4.102 9.616 1.00 0.00 C ATOM 0 H MET A 50 1.755 6.821 5.344 1.00 0.00 H new ATOM 0 HA MET A 50 0.218 7.160 7.725 1.00 0.00 H new ATOM 0 HB2 MET A 50 -0.204 5.498 5.883 1.00 0.00 H new ATOM 0 HB3 MET A 50 1.272 4.660 6.321 1.00 0.00 H new ATOM 0 HG2 MET A 50 -0.659 3.559 7.364 1.00 0.00 H new ATOM 0 HG3 MET A 50 0.391 4.232 8.595 1.00 0.00 H new ATOM 0 HE1 MET A 50 -3.207 4.473 10.147 1.00 0.00 H new ATOM 0 HE2 MET A 50 -2.603 3.221 9.036 1.00 0.00 H new ATOM 0 HE3 MET A 50 -1.555 3.837 10.335 1.00 0.00 H new ATOM 892 N LYS A 51 3.317 6.181 8.064 1.00 0.00 N ATOM 893 CA LYS A 51 4.363 5.968 9.051 1.00 0.00 C ATOM 894 C LYS A 51 4.705 7.302 9.737 1.00 0.00 C ATOM 895 O LYS A 51 5.787 7.442 10.305 1.00 0.00 O ATOM 896 CB LYS A 51 5.598 5.388 8.343 1.00 0.00 C ATOM 897 CG LYS A 51 6.476 4.620 9.339 1.00 0.00 C ATOM 898 CD LYS A 51 6.101 3.136 9.321 1.00 0.00 C ATOM 899 CE LYS A 51 7.002 2.368 10.292 1.00 0.00 C ATOM 900 NZ LYS A 51 6.760 0.918 10.202 1.00 0.00 N ATOM 0 H LYS A 51 3.652 6.221 7.101 1.00 0.00 H new ATOM 0 HA LYS A 51 4.026 5.267 9.815 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.284 4.724 7.538 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.174 6.193 7.886 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.528 4.742 9.081 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.345 5.026 10.342 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.055 3.011 9.603 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.210 2.735 8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.048 2.580 10.069 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.818 2.708 11.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.383 0.420 10.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.767 0.716 10.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.959 0.592 9.235 1.00 0.00 H new ATOM 914 N LYS A 52 3.778 8.284 9.672 1.00 0.00 N ATOM 915 CA LYS A 52 3.992 9.608 10.234 1.00 0.00 C ATOM 916 C LYS A 52 5.293 10.168 9.680 1.00 0.00 C ATOM 917 O LYS A 52 6.101 10.729 10.422 1.00 0.00 O ATOM 918 CB LYS A 52 4.018 9.542 11.767 1.00 0.00 C ATOM 919 CG LYS A 52 2.663 9.050 12.290 1.00 0.00 C ATOM 920 CD LYS A 52 2.734 8.805 13.804 1.00 0.00 C ATOM 921 CE LYS A 52 3.045 10.113 14.547 1.00 0.00 C ATOM 922 NZ LYS A 52 4.495 10.271 14.776 1.00 0.00 N ATOM 0 H LYS A 52 2.868 8.167 9.227 1.00 0.00 H new ATOM 0 HA LYS A 52 3.172 10.270 9.953 1.00 0.00 H new ATOM 0 HB2 LYS A 52 4.811 8.871 12.098 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.241 10.526 12.179 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.891 9.787 12.070 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.380 8.130 11.779 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.787 8.396 14.157 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.503 8.064 14.023 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.672 10.959 13.969 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.521 10.124 15.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.698 10.179 15.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.011 9.536 14.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.798 11.210 14.446 1.00 0.00 H new ATOM 936 N LEU A 53 5.495 10.000 8.368 1.00 0.00 N ATOM 937 CA LEU A 53 6.717 10.449 7.714 1.00 0.00 C ATOM 938 C LEU A 53 6.428 10.821 6.258 1.00 0.00 C ATOM 939 O LEU A 53 5.285 11.255 6.010 1.00 0.00 O ATOM 940 CB LEU A 53 7.767 9.325 7.810 1.00 0.00 C ATOM 941 CG LEU A 53 9.072 9.864 8.415 1.00 0.00 C ATOM 942 CD1 LEU A 53 10.003 8.693 8.733 1.00 0.00 C ATOM 943 CD2 LEU A 53 9.761 10.807 7.424 1.00 0.00 C ATOM 944 OXT LEU A 53 7.418 10.925 5.498 1.00 0.00 O ATOM 0 H LEU A 53 4.823 9.555 7.742 1.00 0.00 H new ATOM 0 HA LEU A 53 7.105 11.340 8.208 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.383 8.511 8.424 1.00 0.00 H new ATOM 0 HB3 LEU A 53 7.960 8.913 6.819 1.00 0.00 H new ATOM 0 HG LEU A 53 8.843 10.413 9.328 1.00 0.00 H new ATOM 0 HD11 LEU A 53 10.930 9.072 9.163 1.00 0.00 H new ATOM 0 HD12 LEU A 53 9.518 8.026 9.446 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.225 8.145 7.817 1.00 0.00 H new ATOM 0 HD21 LEU A 53 10.685 11.184 7.863 1.00 0.00 H new ATOM 0 HD22 LEU A 53 9.989 10.266 6.506 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.100 11.643 7.198 1.00 0.00 H new TER 956 LEU A 53