USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 144:sc= -1.13 (180deg=-2.34!) USER MOD Single : A 1 MET N :NH3+ -135:sc= 1.41 (180deg=-1.02) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 68:sc=6.69e-05 USER MOD Single : A 9 GLN : amide:sc= -0.662 K(o=-0.66,f=-4.3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 159:sc=-0.00595 (180deg=-0.602) USER MOD Single : A 20 LYS NZ :NH3+ -114:sc= -3.22! (180deg=-4.96!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 149:sc= -0.707! (180deg=-3.06!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -146:sc= -0.968 (180deg=-2.31!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -3.67! C(o=-3.7!,f=-5.4!) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.679 F(o=-1.9,f=-0.68) USER MOD Single : A 40 TYR OH : rot -166:sc= 1.26 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.215) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.361 -5.946 10.762 1.00 0.00 N ATOM 2 CA MET A 1 -15.398 -5.572 9.729 1.00 0.00 C ATOM 3 C MET A 1 -14.047 -6.191 10.008 1.00 0.00 C ATOM 4 O MET A 1 -13.480 -6.919 9.177 1.00 0.00 O ATOM 5 CB MET A 1 -15.313 -4.020 9.597 1.00 0.00 C ATOM 6 CG MET A 1 -14.870 -3.202 10.832 1.00 0.00 C ATOM 7 SD MET A 1 -16.189 -3.151 12.059 1.00 0.00 S ATOM 8 CE MET A 1 -15.331 -3.945 13.424 1.00 0.00 C ATOM 0 H1 MET A 1 -17.259 -6.223 10.316 1.00 0.00 H new ATOM 0 H2 MET A 1 -15.987 -6.745 11.312 1.00 0.00 H new ATOM 0 H3 MET A 1 -16.524 -5.136 11.394 1.00 0.00 H new ATOM 0 HA MET A 1 -15.741 -5.963 8.771 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.624 -3.793 8.783 1.00 0.00 H new ATOM 0 HB3 MET A 1 -16.295 -3.658 9.293 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.976 -3.647 11.269 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.607 -2.188 10.529 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.638 -3.486 14.363 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.578 -5.006 13.441 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.255 -3.825 13.297 1.00 0.00 H new ATOM 20 N LYS A 2 -13.520 -5.967 11.197 1.00 0.00 N ATOM 21 CA LYS A 2 -12.255 -6.557 11.637 1.00 0.00 C ATOM 22 C LYS A 2 -11.158 -6.456 10.600 1.00 0.00 C ATOM 23 O LYS A 2 -10.281 -7.337 10.511 1.00 0.00 O ATOM 24 CB LYS A 2 -12.506 -8.045 12.019 1.00 0.00 C ATOM 25 CG LYS A 2 -11.516 -8.585 13.081 1.00 0.00 C ATOM 26 CD LYS A 2 -12.124 -9.557 14.097 1.00 0.00 C ATOM 27 CE LYS A 2 -12.965 -8.771 15.112 1.00 0.00 C ATOM 28 NZ LYS A 2 -13.477 -9.693 16.142 1.00 0.00 N ATOM 0 H LYS A 2 -13.956 -5.366 11.896 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.905 -5.991 12.500 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.523 -8.149 12.396 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.435 -8.659 11.121 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.694 -9.085 12.569 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.088 -7.740 13.620 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.744 -10.293 13.586 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.334 -10.106 14.610 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.361 -7.991 15.575 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.794 -8.275 14.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.047 -9.162 16.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.067 -10.422 15.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.678 -10.146 16.630 1.00 0.00 H new ATOM 42 N LEU A 3 -11.151 -5.391 9.820 1.00 0.00 N ATOM 43 CA LEU A 3 -10.036 -5.112 8.912 1.00 0.00 C ATOM 44 C LEU A 3 -9.918 -3.633 8.615 1.00 0.00 C ATOM 45 O LEU A 3 -9.615 -3.224 7.488 1.00 0.00 O ATOM 46 CB LEU A 3 -10.167 -5.943 7.600 1.00 0.00 C ATOM 47 CG LEU A 3 -11.468 -5.849 6.755 1.00 0.00 C ATOM 48 CD1 LEU A 3 -11.657 -4.429 6.202 1.00 0.00 C ATOM 49 CD2 LEU A 3 -11.489 -6.855 5.592 1.00 0.00 C ATOM 0 H LEU A 3 -11.901 -4.701 9.791 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.117 -5.416 9.413 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.337 -5.661 6.952 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.025 -6.991 7.863 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.290 -6.096 7.427 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.574 -4.387 5.614 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.724 -3.722 7.029 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.808 -4.169 5.570 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.419 -6.747 5.034 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.645 -6.663 4.930 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.418 -7.869 5.986 1.00 0.00 H new ATOM 61 N LEU A 4 -10.090 -2.808 9.627 1.00 0.00 N ATOM 62 CA LEU A 4 -10.213 -1.353 9.551 1.00 0.00 C ATOM 63 C LEU A 4 -11.675 -0.955 9.518 1.00 0.00 C ATOM 64 O LEU A 4 -12.279 -0.672 10.568 1.00 0.00 O ATOM 65 CB LEU A 4 -9.437 -0.713 8.362 1.00 0.00 C ATOM 66 CG LEU A 4 -9.334 0.839 8.325 1.00 0.00 C ATOM 67 CD1 LEU A 4 -8.410 1.342 9.442 1.00 0.00 C ATOM 68 CD2 LEU A 4 -8.840 1.362 6.966 1.00 0.00 C ATOM 0 H LEU A 4 -10.152 -3.149 10.586 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.743 -0.958 10.452 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.425 -1.117 8.364 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.910 -1.041 7.436 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.341 1.226 8.480 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.349 2.430 9.402 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.809 1.036 10.409 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.415 0.918 9.310 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.786 2.450 6.993 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.851 0.954 6.757 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.533 1.052 6.183 1.00 0.00 H new ATOM 80 N SER A 5 -12.282 -0.954 8.348 1.00 0.00 N ATOM 81 CA SER A 5 -13.667 -0.512 8.196 1.00 0.00 C ATOM 82 C SER A 5 -14.141 -0.690 6.771 1.00 0.00 C ATOM 83 O SER A 5 -14.909 -1.619 6.463 1.00 0.00 O ATOM 84 CB SER A 5 -13.849 0.949 8.677 1.00 0.00 C ATOM 85 OG SER A 5 -15.181 1.221 9.130 1.00 0.00 O ATOM 0 H SER A 5 -11.840 -1.255 7.479 1.00 0.00 H new ATOM 0 HA SER A 5 -14.289 -1.142 8.832 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.146 1.151 9.486 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.601 1.629 7.862 1.00 0.00 H new ATOM 0 HG SER A 5 -15.243 2.154 9.424 1.00 0.00 H new ATOM 91 N SER A 6 -13.695 0.177 5.878 1.00 0.00 N ATOM 92 CA SER A 6 -14.136 0.125 4.484 1.00 0.00 C ATOM 93 C SER A 6 -13.525 1.221 3.641 1.00 0.00 C ATOM 94 O SER A 6 -13.795 2.416 3.819 1.00 0.00 O ATOM 95 CB SER A 6 -15.685 0.156 4.405 1.00 0.00 C ATOM 96 OG SER A 6 -16.236 -1.018 3.802 1.00 0.00 O ATOM 0 H SER A 6 -13.032 0.923 6.086 1.00 0.00 H new ATOM 0 HA SER A 6 -13.782 -0.818 4.068 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.093 0.268 5.410 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.997 1.031 3.835 1.00 0.00 H new ATOM 0 HG SER A 6 -16.083 -1.789 4.387 1.00 0.00 H new ATOM 102 N ILE A 7 -12.701 0.830 2.686 1.00 0.00 N ATOM 103 CA ILE A 7 -12.195 1.730 1.655 1.00 0.00 C ATOM 104 C ILE A 7 -11.476 0.928 0.568 1.00 0.00 C ATOM 105 O ILE A 7 -12.010 0.620 -0.502 1.00 0.00 O ATOM 106 CB ILE A 7 -11.343 2.946 2.252 1.00 0.00 C ATOM 107 CG1 ILE A 7 -10.709 3.852 1.146 1.00 0.00 C ATOM 108 CG2 ILE A 7 -10.212 2.591 3.275 1.00 0.00 C ATOM 109 CD1 ILE A 7 -11.612 4.985 0.614 1.00 0.00 C ATOM 0 H ILE A 7 -12.359 -0.127 2.600 1.00 0.00 H new ATOM 0 HA ILE A 7 -13.042 2.222 1.178 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.117 3.476 2.807 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.796 4.296 1.544 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.417 3.220 0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.715 3.505 3.599 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.647 2.089 4.139 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.485 1.932 2.800 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.075 5.551 -0.147 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.515 4.557 0.179 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.885 5.649 1.435 1.00 0.00 H new ATOM 121 N GLU A 8 -10.255 0.571 0.887 1.00 0.00 N ATOM 122 CA GLU A 8 -9.448 -0.367 0.106 1.00 0.00 C ATOM 123 C GLU A 8 -7.989 -0.263 0.508 1.00 0.00 C ATOM 124 O GLU A 8 -7.333 0.760 0.267 1.00 0.00 O ATOM 125 CB GLU A 8 -9.607 -0.111 -1.420 1.00 0.00 C ATOM 126 CG GLU A 8 -8.511 -0.723 -2.357 1.00 0.00 C ATOM 127 CD GLU A 8 -8.562 -0.395 -3.851 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.482 -0.982 -4.466 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.775 0.372 -4.390 1.00 0.00 O ATOM 0 H GLU A 8 -9.774 0.926 1.713 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.803 -1.376 0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.576 -0.501 -1.731 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.630 0.966 -1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.538 -0.406 -1.981 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.554 -1.807 -2.254 1.00 0.00 H new ATOM 136 N GLN A 9 -7.479 -1.294 1.156 1.00 0.00 N ATOM 137 CA GLN A 9 -6.102 -1.289 1.642 1.00 0.00 C ATOM 138 C GLN A 9 -5.147 -0.915 0.530 1.00 0.00 C ATOM 139 O GLN A 9 -5.407 -1.130 -0.661 1.00 0.00 O ATOM 140 CB GLN A 9 -5.773 -2.679 2.228 1.00 0.00 C ATOM 141 CG GLN A 9 -4.766 -3.566 1.423 1.00 0.00 C ATOM 142 CD GLN A 9 -5.098 -5.050 1.214 1.00 0.00 C ATOM 143 OE1 GLN A 9 -5.329 -5.497 0.102 1.00 0.00 O ATOM 144 NE2 GLN A 9 -5.168 -5.853 2.245 1.00 0.00 N ATOM 0 H GLN A 9 -7.995 -2.150 1.361 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.990 -0.541 2.427 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.373 -2.538 3.232 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.706 -3.233 2.331 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.639 -3.114 0.439 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.801 -3.510 1.926 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.978 -5.498 3.182 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.412 -6.834 2.111 1.00 0.00 H new ATOM 153 N ALA A 10 -4.013 -0.358 0.911 1.00 0.00 N ATOM 154 CA ALA A 10 -3.061 0.220 -0.040 1.00 0.00 C ATOM 155 C ALA A 10 -1.966 0.951 0.701 1.00 0.00 C ATOM 156 O ALA A 10 -2.212 1.544 1.773 1.00 0.00 O ATOM 157 CB ALA A 10 -3.837 1.141 -0.999 1.00 0.00 C ATOM 0 H ALA A 10 -3.719 -0.290 1.885 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.574 -0.559 -0.626 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.147 1.583 -1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.591 0.560 -1.531 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.324 1.932 -0.429 1.00 0.00 H new ATOM 163 N CYS A 11 -0.759 0.963 0.176 1.00 0.00 N ATOM 164 CA CYS A 11 0.400 1.461 0.910 1.00 0.00 C ATOM 165 C CYS A 11 0.402 2.967 1.047 1.00 0.00 C ATOM 166 O CYS A 11 -0.395 3.694 0.442 1.00 0.00 O ATOM 167 CB CYS A 11 1.667 0.948 0.193 1.00 0.00 C ATOM 168 SG CYS A 11 1.867 1.759 -1.404 1.00 0.00 S ATOM 0 H CYS A 11 -0.547 0.632 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 11 0.367 1.085 1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.543 1.135 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.600 -0.131 0.053 1.00 0.00 H new ATOM 173 N ASP A 12 1.341 3.466 1.837 1.00 0.00 N ATOM 174 CA ASP A 12 1.460 4.896 2.102 1.00 0.00 C ATOM 175 C ASP A 12 1.903 5.653 0.870 1.00 0.00 C ATOM 176 O ASP A 12 1.428 6.760 0.588 1.00 0.00 O ATOM 177 CB ASP A 12 2.416 5.141 3.301 1.00 0.00 C ATOM 178 CG ASP A 12 2.238 6.455 4.074 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.139 7.543 3.525 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.217 6.288 5.321 1.00 0.00 O ATOM 0 H ASP A 12 2.041 2.895 2.312 1.00 0.00 H new ATOM 0 HA ASP A 12 0.475 5.279 2.369 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.298 4.316 4.003 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.441 5.101 2.932 1.00 0.00 H new ATOM 185 N ILE A 13 2.845 5.093 0.133 1.00 0.00 N ATOM 186 CA ILE A 13 3.412 5.737 -1.049 1.00 0.00 C ATOM 187 C ILE A 13 2.377 6.034 -2.111 1.00 0.00 C ATOM 188 O ILE A 13 2.547 6.937 -2.939 1.00 0.00 O ATOM 189 CB ILE A 13 4.590 4.869 -1.661 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.977 5.135 -0.992 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.751 5.056 -3.201 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.337 6.632 -0.877 1.00 0.00 C ATOM 0 H ILE A 13 3.243 4.176 0.334 1.00 0.00 H new ATOM 0 HA ILE A 13 3.811 6.694 -0.712 1.00 0.00 H new ATOM 0 HB ILE A 13 4.286 3.844 -1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.980 4.693 0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.751 4.628 -1.568 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.573 4.436 -3.559 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.829 4.761 -3.702 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.964 6.102 -3.420 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.313 6.736 -0.403 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.368 7.076 -1.872 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.585 7.142 -0.275 1.00 0.00 H new ATOM 204 N CYS A 14 1.335 5.226 -2.162 1.00 0.00 N ATOM 205 CA CYS A 14 0.263 5.409 -3.136 1.00 0.00 C ATOM 206 C CYS A 14 -0.656 6.531 -2.695 1.00 0.00 C ATOM 207 O CYS A 14 -1.251 7.265 -3.492 1.00 0.00 O ATOM 208 CB CYS A 14 -0.456 4.062 -3.341 1.00 0.00 C ATOM 209 SG CYS A 14 0.469 3.029 -4.514 1.00 0.00 S ATOM 0 H CYS A 14 1.203 4.430 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 14 0.660 5.714 -4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.552 3.544 -2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.466 4.234 -3.714 1.00 0.00 H new ATOM 214 N ARG A 15 -0.811 6.661 -1.388 1.00 0.00 N ATOM 215 CA ARG A 15 -1.504 7.813 -0.814 1.00 0.00 C ATOM 216 C ARG A 15 -0.957 9.107 -1.367 1.00 0.00 C ATOM 217 O ARG A 15 -1.612 9.865 -2.101 1.00 0.00 O ATOM 218 CB ARG A 15 -1.377 7.757 0.734 1.00 0.00 C ATOM 219 CG ARG A 15 -1.480 6.335 1.345 1.00 0.00 C ATOM 220 CD ARG A 15 -2.005 6.350 2.786 1.00 0.00 C ATOM 221 NE ARG A 15 -3.389 6.888 2.775 1.00 0.00 N ATOM 222 CZ ARG A 15 -4.082 7.252 3.846 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.638 7.182 5.066 1.00 0.00 N ATOM 224 NH2 ARG A 15 -5.272 7.702 3.657 1.00 0.00 N ATOM 0 H ARG A 15 -0.469 5.988 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.559 7.775 -1.086 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.420 8.192 1.022 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.156 8.382 1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.140 5.725 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.498 5.863 1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.993 5.344 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.364 6.966 3.417 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.845 6.986 1.868 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.699 6.828 5.247 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.229 7.481 5.842 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.648 7.768 2.711 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.840 7.993 4.453 1.00 0.00 H new ATOM 238 N LEU A 16 0.305 9.369 -1.083 1.00 0.00 N ATOM 239 CA LEU A 16 0.950 10.657 -1.318 1.00 0.00 C ATOM 240 C LEU A 16 1.024 10.957 -2.795 1.00 0.00 C ATOM 241 O LEU A 16 0.585 12.006 -3.282 1.00 0.00 O ATOM 242 CB LEU A 16 2.375 10.676 -0.682 1.00 0.00 C ATOM 243 CG LEU A 16 2.477 10.681 0.869 1.00 0.00 C ATOM 244 CD1 LEU A 16 2.852 9.305 1.443 1.00 0.00 C ATOM 245 CD2 LEU A 16 3.501 11.729 1.326 1.00 0.00 C ATOM 0 H LEU A 16 0.931 8.676 -0.671 1.00 0.00 H new ATOM 0 HA LEU A 16 0.349 11.433 -0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.918 9.805 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.896 11.558 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 16 1.488 10.933 1.251 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.909 9.367 2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.094 8.574 1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.819 8.996 1.046 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.565 11.725 2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.478 11.492 0.904 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.189 12.716 0.985 1.00 0.00 H new ATOM 257 N LYS A 17 1.564 10.005 -3.541 1.00 0.00 N ATOM 258 CA LYS A 17 1.835 10.203 -4.962 1.00 0.00 C ATOM 259 C LYS A 17 0.566 10.132 -5.783 1.00 0.00 C ATOM 260 O LYS A 17 0.496 10.616 -6.920 1.00 0.00 O ATOM 261 CB LYS A 17 2.866 9.146 -5.449 1.00 0.00 C ATOM 262 CG LYS A 17 4.299 9.397 -4.916 1.00 0.00 C ATOM 263 CD LYS A 17 4.367 10.001 -3.509 1.00 0.00 C ATOM 264 CE LYS A 17 5.836 10.172 -3.101 1.00 0.00 C ATOM 265 NZ LYS A 17 5.904 10.630 -1.702 1.00 0.00 N ATOM 0 H LYS A 17 1.825 9.084 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 17 2.253 11.201 -5.098 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.537 8.156 -5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.886 9.144 -6.539 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.842 8.452 -4.917 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.817 10.063 -5.607 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.858 10.964 -3.489 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.853 9.354 -2.798 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.368 9.227 -3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.325 10.893 -3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.899 10.747 -1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.410 11.540 -1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.451 9.927 -1.084 1.00 0.00 H new ATOM 279 N LYS A 18 -0.464 9.545 -5.205 1.00 0.00 N ATOM 280 CA LYS A 18 -1.685 9.240 -5.950 1.00 0.00 C ATOM 281 C LYS A 18 -1.344 8.324 -7.117 1.00 0.00 C ATOM 282 O LYS A 18 -1.299 8.696 -8.295 1.00 0.00 O ATOM 283 CB LYS A 18 -2.420 10.515 -6.441 1.00 0.00 C ATOM 284 CG LYS A 18 -3.391 11.095 -5.381 1.00 0.00 C ATOM 285 CD LYS A 18 -4.417 12.111 -5.887 1.00 0.00 C ATOM 286 CE LYS A 18 -5.603 12.155 -4.912 1.00 0.00 C ATOM 287 NZ LYS A 18 -5.098 12.258 -3.531 1.00 0.00 N ATOM 0 H LYS A 18 -0.487 9.267 -4.224 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.375 8.735 -5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.684 11.274 -6.706 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.977 10.281 -7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.928 10.267 -4.919 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.799 11.567 -4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.961 13.097 -5.969 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.760 11.835 -6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.245 13.006 -5.141 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.212 11.258 -5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.845 12.638 -2.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.817 11.315 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.275 12.893 -3.509 1.00 0.00 H new ATOM 301 N LEU A 19 -1.088 7.078 -6.769 1.00 0.00 N ATOM 302 CA LEU A 19 -0.717 6.026 -7.708 1.00 0.00 C ATOM 303 C LEU A 19 -1.716 4.890 -7.627 1.00 0.00 C ATOM 304 O LEU A 19 -2.503 4.774 -6.679 1.00 0.00 O ATOM 305 CB LEU A 19 0.718 5.502 -7.420 1.00 0.00 C ATOM 306 CG LEU A 19 1.952 6.239 -8.004 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.547 7.619 -8.539 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.088 6.395 -6.979 1.00 0.00 C ATOM 0 H LEU A 19 -1.132 6.757 -5.802 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.728 6.443 -8.715 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.841 5.475 -6.337 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.762 4.471 -7.771 1.00 0.00 H new ATOM 0 HG LEU A 19 2.329 5.622 -8.819 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.424 8.123 -8.945 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.800 7.500 -9.324 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.129 8.215 -7.728 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.926 6.917 -7.441 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.730 6.968 -6.124 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.414 5.410 -6.645 1.00 0.00 H new ATOM 320 N LYS A 20 -1.675 4.012 -8.611 1.00 0.00 N ATOM 321 CA LYS A 20 -2.457 2.779 -8.577 1.00 0.00 C ATOM 322 C LYS A 20 -1.691 1.682 -7.875 1.00 0.00 C ATOM 323 O LYS A 20 -0.493 1.470 -8.116 1.00 0.00 O ATOM 324 CB LYS A 20 -2.838 2.368 -10.026 1.00 0.00 C ATOM 325 CG LYS A 20 -3.620 3.468 -10.790 1.00 0.00 C ATOM 326 CD LYS A 20 -4.887 2.990 -11.505 1.00 0.00 C ATOM 327 CE LYS A 20 -5.371 1.683 -10.862 1.00 0.00 C ATOM 328 NZ LYS A 20 -4.541 0.565 -11.346 1.00 0.00 N ATOM 0 H LYS A 20 -1.107 4.126 -9.450 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.374 2.947 -8.012 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.930 2.127 -10.579 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.441 1.460 -9.992 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.894 4.253 -10.085 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.955 3.919 -11.526 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.665 3.751 -11.439 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.683 2.834 -12.564 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.309 1.754 -9.776 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.418 1.508 -11.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.124 -0.078 -11.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.762 0.937 -11.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.150 0.046 -10.534 1.00 0.00 H new ATOM 342 N CYS A 21 -2.366 0.953 -7.007 1.00 0.00 N ATOM 343 CA CYS A 21 -1.709 -0.004 -6.121 1.00 0.00 C ATOM 344 C CYS A 21 -2.177 -1.421 -6.356 1.00 0.00 C ATOM 345 O CYS A 21 -3.047 -1.936 -5.634 1.00 0.00 O ATOM 346 CB CYS A 21 -1.956 0.451 -4.663 1.00 0.00 C ATOM 347 SG CYS A 21 -0.730 -0.217 -3.517 1.00 0.00 S ATOM 0 H CYS A 21 -3.378 1.002 -6.892 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.639 -0.017 -6.331 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.937 1.540 -4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.951 0.136 -4.350 1.00 0.00 H new ATOM 352 N SER A 22 -1.663 -2.070 -7.383 1.00 0.00 N ATOM 353 CA SER A 22 -1.848 -3.507 -7.579 1.00 0.00 C ATOM 354 C SER A 22 -1.772 -4.293 -6.285 1.00 0.00 C ATOM 355 O SER A 22 -2.374 -5.373 -6.157 1.00 0.00 O ATOM 356 CB SER A 22 -0.833 -4.044 -8.620 1.00 0.00 C ATOM 357 OG SER A 22 0.500 -3.573 -8.393 1.00 0.00 O ATOM 0 H SER A 22 -1.104 -1.622 -8.109 1.00 0.00 H new ATOM 0 HA SER A 22 -2.858 -3.650 -7.963 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.837 -5.134 -8.595 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.153 -3.747 -9.619 1.00 0.00 H new ATOM 0 HG SER A 22 1.098 -3.943 -9.076 1.00 0.00 H new ATOM 363 N LYS A 23 -1.011 -3.817 -5.320 1.00 0.00 N ATOM 364 CA LYS A 23 -0.997 -4.320 -3.949 1.00 0.00 C ATOM 365 C LYS A 23 -0.034 -5.462 -3.731 1.00 0.00 C ATOM 366 O LYS A 23 -0.064 -6.096 -2.648 1.00 0.00 O ATOM 367 CB LYS A 23 -2.438 -4.736 -3.528 1.00 0.00 C ATOM 368 CG LYS A 23 -3.409 -3.535 -3.410 1.00 0.00 C ATOM 369 CD LYS A 23 -4.359 -3.564 -2.209 1.00 0.00 C ATOM 370 CE LYS A 23 -5.785 -3.254 -2.685 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.065 -4.014 -3.917 1.00 0.00 N ATOM 0 H LYS A 23 -0.362 -3.044 -5.467 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.641 -3.505 -3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.833 -5.444 -4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.394 -5.255 -2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.820 -2.619 -3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.006 -3.483 -4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.328 -4.542 -1.729 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.045 -2.833 -1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.505 -3.518 -1.910 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.894 -2.186 -2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.078 -4.245 -3.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.805 -3.441 -4.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.509 -4.893 -3.916 1.00 0.00 H new ATOM 385 N GLU A 24 0.799 -5.798 -4.695 1.00 0.00 N ATOM 386 CA GLU A 24 1.890 -6.741 -4.472 1.00 0.00 C ATOM 387 C GLU A 24 2.633 -6.406 -3.190 1.00 0.00 C ATOM 388 O GLU A 24 2.658 -5.268 -2.709 1.00 0.00 O ATOM 389 CB GLU A 24 2.868 -6.787 -5.681 1.00 0.00 C ATOM 390 CG GLU A 24 3.134 -5.476 -6.492 1.00 0.00 C ATOM 391 CD GLU A 24 4.221 -5.497 -7.568 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.488 -5.547 -7.066 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.997 -5.476 -8.671 1.00 0.00 O ATOM 0 H GLU A 24 0.745 -5.433 -5.646 1.00 0.00 H new ATOM 0 HA GLU A 24 1.451 -7.734 -4.370 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.829 -7.147 -5.313 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.493 -7.535 -6.379 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.199 -5.185 -6.970 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.386 -4.690 -5.780 1.00 0.00 H new ATOM 400 N LYS A 25 3.284 -7.415 -2.640 1.00 0.00 N ATOM 401 CA LYS A 25 3.845 -7.335 -1.294 1.00 0.00 C ATOM 402 C LYS A 25 5.224 -7.948 -1.214 1.00 0.00 C ATOM 403 O LYS A 25 5.543 -8.920 -1.921 1.00 0.00 O ATOM 404 CB LYS A 25 2.878 -8.057 -0.310 1.00 0.00 C ATOM 405 CG LYS A 25 1.474 -7.408 -0.245 1.00 0.00 C ATOM 406 CD LYS A 25 0.305 -8.398 -0.247 1.00 0.00 C ATOM 407 CE LYS A 25 -0.633 -8.081 0.924 1.00 0.00 C ATOM 408 NZ LYS A 25 -2.009 -8.474 0.572 1.00 0.00 N ATOM 0 H LYS A 25 3.441 -8.309 -3.106 1.00 0.00 H new ATOM 0 HA LYS A 25 3.950 -6.284 -1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.775 -9.099 -0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.318 -8.056 0.687 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.413 -6.798 0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.362 -6.734 -1.094 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.238 -8.334 -1.190 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.678 -9.419 -0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.309 -8.614 1.818 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.596 -7.017 1.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.645 -8.259 1.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.316 -7.947 -0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.038 -9.494 0.371 1.00 0.00 H new ATOM 422 N PRO A 26 6.061 -7.407 -0.351 1.00 0.00 N ATOM 423 CA PRO A 26 5.806 -6.179 0.527 1.00 0.00 C ATOM 424 C PRO A 26 5.638 -4.868 -0.210 1.00 0.00 C ATOM 425 O PRO A 26 4.781 -4.036 0.149 1.00 0.00 O ATOM 426 CB PRO A 26 7.018 -6.053 1.442 1.00 0.00 C ATOM 427 CG PRO A 26 8.125 -6.643 0.546 1.00 0.00 C ATOM 428 CD PRO A 26 7.436 -7.881 -0.047 1.00 0.00 C ATOM 0 HA PRO A 26 4.858 -6.343 1.040 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.220 -5.018 1.719 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.895 -6.613 2.369 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.440 -5.942 -0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.015 -6.907 1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 26 7.946 -8.232 -0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.426 -8.711 0.660 1.00 0.00 H new ATOM 436 N LYS A 27 6.451 -4.612 -1.214 1.00 0.00 N ATOM 437 CA LYS A 27 6.379 -3.380 -1.998 1.00 0.00 C ATOM 438 C LYS A 27 5.716 -3.642 -3.330 1.00 0.00 C ATOM 439 O LYS A 27 6.015 -4.627 -4.020 1.00 0.00 O ATOM 440 CB LYS A 27 7.818 -2.801 -2.150 1.00 0.00 C ATOM 441 CG LYS A 27 8.627 -2.913 -0.828 1.00 0.00 C ATOM 442 CD LYS A 27 10.007 -3.562 -0.948 1.00 0.00 C ATOM 443 CE LYS A 27 10.977 -2.828 -0.006 1.00 0.00 C ATOM 444 NZ LYS A 27 11.582 -3.792 0.929 1.00 0.00 N ATOM 0 H LYS A 27 7.186 -5.251 -1.517 1.00 0.00 H new ATOM 0 HA LYS A 27 5.765 -2.638 -1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.342 -3.334 -2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.759 -1.756 -2.453 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.751 -1.913 -0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.038 -3.484 -0.110 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.952 -4.619 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.363 -3.506 -1.977 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.755 -2.330 -0.585 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.446 -2.053 0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.237 -3.294 1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.834 -4.248 1.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.102 -4.516 0.393 1.00 0.00 H new ATOM 458 N CYS A 28 4.776 -2.784 -3.691 1.00 0.00 N ATOM 459 CA CYS A 28 4.159 -2.854 -5.009 1.00 0.00 C ATOM 460 C CYS A 28 5.220 -2.781 -6.088 1.00 0.00 C ATOM 461 O CYS A 28 6.432 -2.704 -5.832 1.00 0.00 O ATOM 462 CB CYS A 28 3.115 -1.721 -5.192 1.00 0.00 C ATOM 463 SG CYS A 28 3.586 -0.108 -4.527 1.00 0.00 S ATOM 0 H CYS A 28 4.424 -2.035 -3.095 1.00 0.00 H new ATOM 0 HA CYS A 28 3.639 -3.808 -5.095 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.910 -1.609 -6.257 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.183 -2.031 -4.719 1.00 0.00 H new ATOM 468 N ALA A 29 4.772 -2.742 -7.330 1.00 0.00 N ATOM 469 CA ALA A 29 5.653 -2.471 -8.462 1.00 0.00 C ATOM 470 C ALA A 29 6.332 -1.126 -8.277 1.00 0.00 C ATOM 471 O ALA A 29 7.523 -0.937 -8.543 1.00 0.00 O ATOM 472 CB ALA A 29 4.793 -2.507 -9.735 1.00 0.00 C ATOM 0 H ALA A 29 3.797 -2.895 -7.586 1.00 0.00 H new ATOM 0 HA ALA A 29 6.443 -3.218 -8.538 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.420 -2.308 -10.604 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.334 -3.491 -9.836 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.013 -1.748 -9.669 1.00 0.00 H new ATOM 478 N LYS A 30 5.551 -0.146 -7.858 1.00 0.00 N ATOM 479 CA LYS A 30 5.999 1.233 -7.654 1.00 0.00 C ATOM 480 C LYS A 30 7.216 1.400 -6.763 1.00 0.00 C ATOM 481 O LYS A 30 8.274 1.878 -7.192 1.00 0.00 O ATOM 482 CB LYS A 30 4.826 2.047 -7.020 1.00 0.00 C ATOM 483 CG LYS A 30 4.728 3.513 -7.500 1.00 0.00 C ATOM 484 CD LYS A 30 5.758 3.945 -8.544 1.00 0.00 C ATOM 485 CE LYS A 30 5.171 3.763 -9.952 1.00 0.00 C ATOM 486 NZ LYS A 30 5.979 2.784 -10.697 1.00 0.00 N ATOM 0 H LYS A 30 4.563 -0.283 -7.643 1.00 0.00 H new ATOM 0 HA LYS A 30 6.293 1.592 -8.640 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.887 1.541 -7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.940 2.040 -5.936 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.732 3.674 -7.913 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.823 4.166 -6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.035 4.987 -8.386 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.668 3.354 -8.439 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.138 3.423 -9.886 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.159 4.717 -10.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.002 3.047 -11.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.948 2.774 -10.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.558 1.838 -10.596 1.00 0.00 H new ATOM 500 N CYS A 31 7.050 1.113 -5.483 1.00 0.00 N ATOM 501 CA CYS A 31 8.113 1.334 -4.503 1.00 0.00 C ATOM 502 C CYS A 31 9.363 0.578 -4.899 1.00 0.00 C ATOM 503 O CYS A 31 10.484 1.084 -4.771 1.00 0.00 O ATOM 504 CB CYS A 31 7.600 0.967 -3.095 1.00 0.00 C ATOM 505 SG CYS A 31 6.065 1.847 -2.725 1.00 0.00 S ATOM 0 H CYS A 31 6.191 0.726 -5.093 1.00 0.00 H new ATOM 0 HA CYS A 31 8.390 2.388 -4.480 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.433 -0.108 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.356 1.216 -2.351 1.00 0.00 H new ATOM 510 N LEU A 32 9.182 -0.612 -5.437 1.00 0.00 N ATOM 511 CA LEU A 32 10.326 -1.420 -5.874 1.00 0.00 C ATOM 512 C LEU A 32 11.120 -0.675 -6.933 1.00 0.00 C ATOM 513 O LEU A 32 12.357 -0.646 -6.929 1.00 0.00 O ATOM 514 CB LEU A 32 9.841 -2.809 -6.372 1.00 0.00 C ATOM 515 CG LEU A 32 10.889 -3.934 -6.585 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.313 -5.149 -7.331 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.104 -3.390 -7.349 1.00 0.00 C ATOM 0 H LEU A 32 8.270 -1.045 -5.585 1.00 0.00 H new ATOM 0 HA LEU A 32 10.993 -1.592 -5.030 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.103 -3.176 -5.659 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.322 -2.658 -7.319 1.00 0.00 H new ATOM 0 HG LEU A 32 11.192 -4.273 -5.594 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.090 -5.904 -7.452 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.485 -5.568 -6.759 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.955 -4.837 -8.312 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.832 -4.189 -7.492 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.784 -3.013 -8.320 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.561 -2.581 -6.778 1.00 0.00 H new ATOM 529 N LYS A 33 10.398 -0.001 -7.808 1.00 0.00 N ATOM 530 CA LYS A 33 11.018 0.714 -8.923 1.00 0.00 C ATOM 531 C LYS A 33 11.825 1.898 -8.423 1.00 0.00 C ATOM 532 O LYS A 33 12.828 2.327 -9.005 1.00 0.00 O ATOM 533 CB LYS A 33 9.931 1.208 -9.917 1.00 0.00 C ATOM 534 CG LYS A 33 9.294 0.086 -10.778 1.00 0.00 C ATOM 535 CD LYS A 33 10.218 -0.518 -11.839 1.00 0.00 C ATOM 536 CE LYS A 33 9.406 -0.829 -13.103 1.00 0.00 C ATOM 537 NZ LYS A 33 10.266 -1.524 -14.078 1.00 0.00 N ATOM 0 H LYS A 33 9.381 0.070 -7.774 1.00 0.00 H new ATOM 0 HA LYS A 33 11.688 0.024 -9.435 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.143 1.710 -9.355 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.373 1.952 -10.580 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.955 -0.711 -10.116 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.410 0.487 -11.273 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.024 0.177 -12.073 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.682 -1.428 -11.458 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.546 -1.450 -12.853 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.018 0.093 -13.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.717 -1.736 -14.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.073 -0.916 -14.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.615 -2.411 -13.663 1.00 0.00 H new ATOM 551 N ASN A 34 11.361 2.465 -7.329 1.00 0.00 N ATOM 552 CA ASN A 34 11.862 3.729 -6.798 1.00 0.00 C ATOM 553 C ASN A 34 12.630 3.554 -5.511 1.00 0.00 C ATOM 554 O ASN A 34 13.119 4.537 -4.924 1.00 0.00 O ATOM 555 CB ASN A 34 10.620 4.657 -6.580 1.00 0.00 C ATOM 556 CG ASN A 34 9.743 4.894 -7.813 1.00 0.00 C ATOM 557 OD1 ASN A 34 9.302 3.964 -8.480 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.478 6.114 -8.194 1.00 0.00 N ATOM 0 H ASN A 34 10.612 2.058 -6.769 1.00 0.00 H new ATOM 0 HA ASN A 34 12.567 4.167 -7.504 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.001 4.225 -5.794 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.971 5.623 -6.215 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.916 6.277 -9.029 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.833 6.905 -7.656 1.00 0.00 H new ATOM 565 N ASN A 35 12.790 2.326 -5.056 1.00 0.00 N ATOM 566 CA ASN A 35 13.363 2.068 -3.734 1.00 0.00 C ATOM 567 C ASN A 35 12.705 2.936 -2.684 1.00 0.00 C ATOM 568 O ASN A 35 13.226 3.974 -2.254 1.00 0.00 O ATOM 569 CB ASN A 35 14.898 2.322 -3.792 1.00 0.00 C ATOM 570 CG ASN A 35 15.651 2.499 -2.469 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.091 2.069 -1.373 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.742 3.045 -2.407 1.00 0.00 N flip ATOM 0 H ASN A 35 12.534 1.487 -5.576 1.00 0.00 H new ATOM 0 HA ASN A 35 13.182 1.030 -3.454 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.354 1.488 -4.326 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.066 3.216 -4.393 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.191 3.386 -3.257 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.204 3.160 -1.505 1.00 0.00 H new ATOM 579 N TRP A 36 11.518 2.537 -2.270 1.00 0.00 N ATOM 580 CA TRP A 36 10.659 3.326 -1.388 1.00 0.00 C ATOM 581 C TRP A 36 10.255 2.522 -0.175 1.00 0.00 C ATOM 582 O TRP A 36 10.620 1.343 -0.022 1.00 0.00 O ATOM 583 CB TRP A 36 9.400 3.746 -2.199 1.00 0.00 C ATOM 584 CG TRP A 36 9.591 4.965 -3.107 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.647 5.897 -3.031 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.780 5.392 -4.137 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.500 6.922 -3.985 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.333 6.590 -4.656 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.610 4.829 -4.708 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.677 7.269 -5.706 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.995 5.507 -5.760 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.521 6.708 -6.256 1.00 0.00 C ATOM 0 H TRP A 36 11.110 1.641 -2.538 1.00 0.00 H new ATOM 0 HA TRP A 36 11.196 4.206 -1.035 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.083 2.902 -2.811 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.590 3.956 -1.501 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.465 5.832 -2.329 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.111 7.723 -4.145 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.206 3.899 -4.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.062 8.207 -6.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.097 5.099 -6.201 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.026 7.207 -7.075 1.00 0.00 H new ATOM 603 N GLU A 37 9.505 3.131 0.724 1.00 0.00 N ATOM 604 CA GLU A 37 9.068 2.470 1.953 1.00 0.00 C ATOM 605 C GLU A 37 7.598 2.127 1.907 1.00 0.00 C ATOM 606 O GLU A 37 6.774 2.665 2.657 1.00 0.00 O ATOM 607 CB GLU A 37 9.390 3.411 3.148 1.00 0.00 C ATOM 608 CG GLU A 37 9.440 2.774 4.576 1.00 0.00 C ATOM 609 CD GLU A 37 10.424 3.347 5.599 1.00 0.00 C ATOM 610 OE1 GLU A 37 10.408 4.422 5.931 1.00 0.00 O ATOM 611 OE2 GLU A 37 11.318 2.432 6.068 1.00 0.00 O ATOM 0 H GLU A 37 9.179 4.093 0.630 1.00 0.00 H new ATOM 0 HA GLU A 37 9.600 1.526 2.069 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.354 3.881 2.955 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.645 4.206 3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.440 2.842 5.004 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.665 1.714 4.458 1.00 0.00 H new ATOM 618 N CYS A 38 7.242 1.241 0.995 1.00 0.00 N ATOM 619 CA CYS A 38 5.898 0.681 0.924 1.00 0.00 C ATOM 620 C CYS A 38 5.403 0.257 2.289 1.00 0.00 C ATOM 621 O CYS A 38 5.723 -0.823 2.800 1.00 0.00 O ATOM 622 CB CYS A 38 5.885 -0.490 -0.078 1.00 0.00 C ATOM 623 SG CYS A 38 4.168 -0.889 -0.509 1.00 0.00 S ATOM 0 H CYS A 38 7.876 0.886 0.279 1.00 0.00 H new ATOM 0 HA CYS A 38 5.211 1.450 0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.445 -0.223 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.375 -1.361 0.356 1.00 0.00 H new ATOM 628 N ARG A 39 4.612 1.117 2.903 1.00 0.00 N ATOM 629 CA ARG A 39 4.017 0.839 4.206 1.00 0.00 C ATOM 630 C ARG A 39 2.534 0.550 4.146 1.00 0.00 C ATOM 631 O ARG A 39 1.676 1.441 4.155 1.00 0.00 O ATOM 632 CB ARG A 39 4.304 2.050 5.145 1.00 0.00 C ATOM 633 CG ARG A 39 5.234 1.730 6.345 1.00 0.00 C ATOM 634 CD ARG A 39 6.553 2.514 6.294 1.00 0.00 C ATOM 635 NE ARG A 39 6.432 3.691 7.190 1.00 0.00 N ATOM 636 CZ ARG A 39 6.310 3.645 8.510 1.00 0.00 C ATOM 637 NH1 ARG A 39 6.284 2.547 9.206 1.00 0.00 N ATOM 638 NH2 ARG A 39 6.211 4.764 9.135 1.00 0.00 N ATOM 0 H ARG A 39 4.361 2.027 2.517 1.00 0.00 H new ATOM 0 HA ARG A 39 4.473 -0.072 4.594 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.753 2.850 4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.356 2.429 5.528 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.714 1.961 7.275 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.451 0.662 6.358 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.383 1.881 6.609 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.765 2.834 5.274 1.00 0.00 H new ATOM 0 HE ARG A 39 6.444 4.613 6.754 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.360 1.644 8.737 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.188 2.588 10.221 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.228 5.642 8.615 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.115 4.774 10.150 1.00 0.00 H new ATOM 652 N TYR A 40 2.194 -0.730 4.160 1.00 0.00 N ATOM 653 CA TYR A 40 0.812 -1.173 4.339 1.00 0.00 C ATOM 654 C TYR A 40 0.591 -1.563 5.792 1.00 0.00 C ATOM 655 O TYR A 40 -0.504 -1.419 6.349 1.00 0.00 O ATOM 656 CB TYR A 40 0.440 -2.406 3.467 1.00 0.00 C ATOM 657 CG TYR A 40 0.810 -2.429 1.980 1.00 0.00 C ATOM 658 CD1 TYR A 40 0.056 -1.720 1.038 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.688 -3.431 1.534 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.183 -2.003 -0.322 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.809 -3.710 0.170 1.00 0.00 C ATOM 662 CZ TYR A 40 1.175 -2.887 -0.763 1.00 0.00 C ATOM 663 OH TYR A 40 1.503 -2.944 -2.086 1.00 0.00 O ATOM 0 H TYR A 40 2.863 -1.492 4.048 1.00 0.00 H new ATOM 0 HA TYR A 40 0.184 -0.336 4.034 1.00 0.00 H new ATOM 0 HB2 TYR A 40 0.898 -3.281 3.929 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.640 -2.538 3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.627 -0.950 1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.273 -3.989 2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.484 -1.540 -1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.390 -4.558 -0.161 1.00 0.00 H new ATOM 0 HH TYR A 40 2.037 -3.748 -2.256 1.00 0.00 H new ATOM 673 N SER A 41 1.629 -2.099 6.404 1.00 0.00 N ATOM 674 CA SER A 41 1.610 -2.476 7.815 1.00 0.00 C ATOM 675 C SER A 41 0.943 -3.819 8.007 1.00 0.00 C ATOM 676 O SER A 41 0.102 -4.247 7.217 1.00 0.00 O ATOM 677 CB SER A 41 0.946 -1.381 8.686 1.00 0.00 C ATOM 678 OG SER A 41 1.857 -0.341 9.064 1.00 0.00 O ATOM 0 H SER A 41 2.517 -2.289 5.939 1.00 0.00 H new ATOM 0 HA SER A 41 2.644 -2.569 8.149 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.111 -0.944 8.138 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.533 -1.839 9.584 1.00 0.00 H new ATOM 0 HG SER A 41 1.387 0.323 9.610 1.00 0.00 H new ATOM 684 N PRO A 42 1.321 -4.503 9.073 1.00 0.00 N ATOM 685 CA PRO A 42 0.841 -5.898 9.465 1.00 0.00 C ATOM 686 C PRO A 42 -0.566 -5.960 10.018 1.00 0.00 C ATOM 687 O PRO A 42 -1.295 -6.944 9.840 1.00 0.00 O ATOM 688 CB PRO A 42 1.801 -6.384 10.544 1.00 0.00 C ATOM 689 CG PRO A 42 2.125 -5.061 11.260 1.00 0.00 C ATOM 690 CD PRO A 42 2.282 -4.061 10.110 1.00 0.00 C ATOM 0 HA PRO A 42 0.825 -6.510 8.563 1.00 0.00 H new ATOM 0 HB2 PRO A 42 1.339 -7.112 11.211 1.00 0.00 H new ATOM 0 HB3 PRO A 42 2.690 -6.855 10.124 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.326 -4.767 11.941 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.037 -5.138 11.852 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.065 -3.045 10.440 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.302 -4.060 9.726 1.00 0.00 H new ATOM 698 N LYS A 43 -0.960 -4.915 10.722 1.00 0.00 N ATOM 699 CA LYS A 43 -2.256 -4.873 11.393 1.00 0.00 C ATOM 700 C LYS A 43 -3.236 -4.019 10.625 1.00 0.00 C ATOM 701 O LYS A 43 -2.852 -3.127 9.806 1.00 0.00 O ATOM 702 CB LYS A 43 -2.072 -4.342 12.841 1.00 0.00 C ATOM 703 CG LYS A 43 -2.228 -2.804 12.957 1.00 0.00 C ATOM 704 CD LYS A 43 -1.391 -2.153 14.062 1.00 0.00 C ATOM 705 CE LYS A 43 -1.433 -3.038 15.315 1.00 0.00 C ATOM 706 NZ LYS A 43 -2.824 -3.145 15.792 1.00 0.00 N ATOM 707 OXT LYS A 43 -4.466 -4.246 10.845 1.00 0.00 O ATOM 0 H LYS A 43 -0.398 -4.073 10.847 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.666 -5.882 11.434 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.801 -4.824 13.492 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.084 -4.628 13.202 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.957 -2.353 12.002 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.278 -2.572 13.132 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.362 -2.025 13.727 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.778 -1.160 14.291 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.038 -4.028 15.088 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.801 -2.613 16.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.839 -3.101 16.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.385 -2.360 15.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.230 -4.049 15.478 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.470 0.848 -3.630 1.00 0.00 CD HETATM 723 CD CD A 45 3.911 0.763 -2.297 1.00 0.00 CD