USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 371 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 13 THR OG1 : rot 27:sc= 0.0362 USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= -0.0395 (180deg=-0.493) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -5.8! (180deg=-6.31!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.103 K(o=-0.1,f=-2.3!) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0284 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 40 MET CE :methyl -149:sc= -0.313 (180deg=-1.46!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -155:sc= -0.0101 (180deg=-0.676) USER MOD Single : A 45 ASN : amide:sc= -0.0989 K(o=-0.099,f=-2.1!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 13 -10.195 12.385 -7.068 1.00 0.00 N ATOM 2 CA THR A 13 -9.623 12.544 -5.735 1.00 0.00 C ATOM 3 C THR A 13 -8.425 11.618 -5.551 1.00 0.00 C ATOM 4 O THR A 13 -7.308 11.948 -5.945 1.00 0.00 O ATOM 5 CB THR A 13 -10.681 12.233 -4.673 1.00 0.00 C ATOM 6 OG1 THR A 13 -11.723 13.195 -4.752 1.00 0.00 O ATOM 7 CG2 THR A 13 -10.042 12.280 -3.284 1.00 0.00 C ATOM 0 HA THR A 13 -9.289 13.576 -5.624 1.00 0.00 H new ATOM 0 HB THR A 13 -11.091 11.238 -4.846 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.770 13.553 -5.663 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.796 12.058 -2.529 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.243 11.541 -3.226 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.631 13.274 -3.106 1.00 0.00 H new ATOM 15 N LYS A 14 -8.668 10.458 -4.949 1.00 0.00 N ATOM 16 CA LYS A 14 -7.602 9.492 -4.716 1.00 0.00 C ATOM 17 C LYS A 14 -6.422 10.154 -4.013 1.00 0.00 C ATOM 18 O LYS A 14 -5.353 9.558 -3.877 1.00 0.00 O ATOM 19 CB LYS A 14 -7.136 8.898 -6.048 1.00 0.00 C ATOM 20 CG LYS A 14 -8.335 8.297 -6.786 1.00 0.00 C ATOM 21 CD LYS A 14 -7.916 7.899 -8.202 1.00 0.00 C ATOM 22 CE LYS A 14 -9.098 7.246 -8.920 1.00 0.00 C ATOM 23 NZ LYS A 14 -10.222 8.220 -9.014 1.00 0.00 N1+ ATOM 0 H LYS A 14 -9.587 10.166 -4.616 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.991 8.698 -4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.669 9.670 -6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.382 8.131 -5.872 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.708 7.426 -6.247 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.150 9.020 -6.826 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.582 8.777 -8.754 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.074 7.208 -8.163 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.798 6.923 -9.917 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.419 6.355 -8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.892 7.907 -9.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.711 8.276 -8.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.849 9.158 -9.265 1.00 0.00 H new ATOM 37 N GLU A 15 -6.623 11.389 -3.565 1.00 0.00 N ATOM 38 CA GLU A 15 -5.569 12.122 -2.876 1.00 0.00 C ATOM 39 C GLU A 15 -5.237 11.457 -1.544 1.00 0.00 C ATOM 40 O GLU A 15 -4.076 11.398 -1.141 1.00 0.00 O ATOM 41 CB GLU A 15 -6.011 13.567 -2.633 1.00 0.00 C ATOM 42 CG GLU A 15 -4.857 14.358 -2.009 1.00 0.00 C ATOM 43 CD GLU A 15 -5.262 15.816 -1.829 1.00 0.00 C ATOM 44 OE1 GLU A 15 -6.439 16.105 -1.965 1.00 0.00 O1- ATOM 45 OE2 GLU A 15 -4.389 16.623 -1.557 1.00 0.00 O ATOM 0 H GLU A 15 -7.500 11.900 -3.666 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.678 12.116 -3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.315 14.028 -3.573 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.878 13.587 -1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.588 13.925 -1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.975 14.293 -2.646 1.00 0.00 H new ATOM 52 N GLU A 16 -6.266 10.963 -0.864 1.00 0.00 N ATOM 53 CA GLU A 16 -6.071 10.307 0.424 1.00 0.00 C ATOM 54 C GLU A 16 -5.271 9.020 0.254 1.00 0.00 C ATOM 55 O GLU A 16 -4.413 8.696 1.076 1.00 0.00 O ATOM 56 CB GLU A 16 -7.427 9.988 1.058 1.00 0.00 C ATOM 57 CG GLU A 16 -7.216 9.400 2.455 1.00 0.00 C ATOM 58 CD GLU A 16 -8.563 9.142 3.121 1.00 0.00 C ATOM 59 OE1 GLU A 16 -9.552 9.659 2.631 1.00 0.00 O ATOM 60 OE2 GLU A 16 -8.584 8.428 4.111 1.00 0.00 O1- ATOM 0 H GLU A 16 -7.235 11.003 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.516 10.983 1.075 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.032 10.893 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.974 9.281 0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.651 8.470 2.386 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.626 10.087 3.062 1.00 0.00 H new ATOM 67 N ALA A 17 -5.558 8.289 -0.817 1.00 0.00 N ATOM 68 CA ALA A 17 -4.859 7.036 -1.085 1.00 0.00 C ATOM 69 C ALA A 17 -3.376 7.294 -1.333 1.00 0.00 C ATOM 70 O ALA A 17 -2.521 6.518 -0.906 1.00 0.00 O ATOM 71 CB ALA A 17 -5.471 6.348 -2.306 1.00 0.00 C ATOM 0 H ALA A 17 -6.264 8.539 -1.509 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.963 6.389 -0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.944 5.414 -2.499 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.524 6.138 -2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.382 7.001 -3.174 1.00 0.00 H new ATOM 77 N LYS A 18 -3.079 8.387 -2.026 1.00 0.00 N ATOM 78 CA LYS A 18 -1.695 8.739 -2.326 1.00 0.00 C ATOM 79 C LYS A 18 -0.920 9.006 -1.039 1.00 0.00 C ATOM 80 O LYS A 18 0.226 8.580 -0.894 1.00 0.00 O ATOM 81 CB LYS A 18 -1.653 9.979 -3.220 1.00 0.00 C ATOM 82 CG LYS A 18 -0.206 10.266 -3.629 1.00 0.00 C ATOM 83 CD LYS A 18 -0.171 11.467 -4.575 1.00 0.00 C ATOM 84 CE LYS A 18 1.272 11.742 -4.998 1.00 0.00 C ATOM 85 NZ LYS A 18 1.304 12.903 -5.932 1.00 0.00 N1+ ATOM 0 H LYS A 18 -3.772 9.041 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.231 7.902 -2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.268 9.822 -4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.069 10.836 -2.691 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.399 10.468 -2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.225 9.392 -4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.787 11.270 -5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.590 12.344 -4.082 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.886 11.950 -4.121 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.695 10.861 -5.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.286 13.090 -6.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.732 12.688 -6.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.917 13.743 -5.456 1.00 0.00 H new ATOM 99 N GLN A 19 -1.552 9.717 -0.112 1.00 0.00 N ATOM 100 CA GLN A 19 -0.912 10.038 1.159 1.00 0.00 C ATOM 101 C GLN A 19 -0.623 8.766 1.950 1.00 0.00 C ATOM 102 O GLN A 19 0.414 8.652 2.601 1.00 0.00 O ATOM 103 CB GLN A 19 -1.815 10.959 1.981 1.00 0.00 C ATOM 104 CG GLN A 19 -1.910 12.322 1.297 1.00 0.00 C ATOM 105 CD GLN A 19 -2.871 13.227 2.060 1.00 0.00 C ATOM 106 OE1 GLN A 19 -4.062 12.932 2.155 1.00 0.00 O ATOM 107 NE2 GLN A 19 -2.422 14.319 2.618 1.00 0.00 N ATOM 0 H GLN A 19 -2.500 10.080 -0.215 1.00 0.00 H new ATOM 0 HA GLN A 19 0.030 10.545 0.952 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.808 10.520 2.079 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.416 11.073 2.989 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.924 12.783 1.250 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.253 12.199 0.270 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.435 14.563 2.539 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.058 14.928 3.133 1.00 0.00 H new ATOM 116 N ALA A 20 -1.549 7.815 1.890 1.00 0.00 N ATOM 117 CA ALA A 20 -1.384 6.556 2.607 1.00 0.00 C ATOM 118 C ALA A 20 -0.156 5.807 2.097 1.00 0.00 C ATOM 119 O ALA A 20 0.582 5.203 2.876 1.00 0.00 O ATOM 120 CB ALA A 20 -2.627 5.683 2.423 1.00 0.00 C ATOM 0 H ALA A 20 -2.415 7.891 1.357 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.249 6.778 3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.496 4.745 2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.500 6.206 2.813 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.772 5.475 1.363 1.00 0.00 H new ATOM 126 N PHE A 21 0.058 5.853 0.786 1.00 0.00 N ATOM 127 CA PHE A 21 1.201 5.176 0.186 1.00 0.00 C ATOM 128 C PHE A 21 2.507 5.736 0.739 1.00 0.00 C ATOM 129 O PHE A 21 3.407 4.984 1.113 1.00 0.00 O ATOM 130 CB PHE A 21 1.171 5.349 -1.334 1.00 0.00 C ATOM 131 CG PHE A 21 2.354 4.638 -1.944 1.00 0.00 C ATOM 132 CD1 PHE A 21 2.365 3.241 -2.024 1.00 0.00 C ATOM 133 CD2 PHE A 21 3.440 5.375 -2.432 1.00 0.00 C ATOM 134 CE1 PHE A 21 3.461 2.580 -2.590 1.00 0.00 C ATOM 135 CE2 PHE A 21 4.537 4.714 -2.998 1.00 0.00 C ATOM 136 CZ PHE A 21 4.548 3.317 -3.076 1.00 0.00 C ATOM 0 H PHE A 21 -0.540 6.348 0.124 1.00 0.00 H new ATOM 0 HA PHE A 21 1.142 4.116 0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.243 4.946 -1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.197 6.408 -1.591 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.527 2.672 -1.649 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.432 6.453 -2.372 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.468 1.502 -2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.375 5.282 -3.374 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.395 2.807 -3.511 1.00 0.00 H new ATOM 146 N LYS A 22 2.604 7.060 0.788 1.00 0.00 N ATOM 147 CA LYS A 22 3.807 7.709 1.297 1.00 0.00 C ATOM 148 C LYS A 22 4.022 7.363 2.768 1.00 0.00 C ATOM 149 O LYS A 22 5.133 7.037 3.182 1.00 0.00 O ATOM 150 CB LYS A 22 3.689 9.227 1.141 1.00 0.00 C ATOM 151 CG LYS A 22 5.003 9.888 1.563 1.00 0.00 C ATOM 152 CD LYS A 22 4.909 11.398 1.342 1.00 0.00 C ATOM 153 CE LYS A 22 6.230 12.055 1.747 1.00 0.00 C ATOM 154 NZ LYS A 22 6.145 13.525 1.514 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.871 7.701 0.484 1.00 0.00 H new ATOM 0 HA LYS A 22 4.660 7.350 0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.459 9.480 0.106 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.868 9.603 1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.209 9.676 2.612 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.831 9.476 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.691 11.610 0.295 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.089 11.812 1.929 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.442 11.854 2.797 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.052 11.631 1.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.043 13.973 1.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.962 13.707 0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.371 13.923 2.084 1.00 0.00 H new ATOM 168 N GLU A 23 2.950 7.436 3.549 1.00 0.00 N ATOM 169 CA GLU A 23 3.032 7.129 4.973 1.00 0.00 C ATOM 170 C GLU A 23 3.331 5.650 5.184 1.00 0.00 C ATOM 171 O GLU A 23 4.029 5.275 6.126 1.00 0.00 O ATOM 172 CB GLU A 23 1.716 7.491 5.664 1.00 0.00 C ATOM 173 CG GLU A 23 1.540 9.011 5.660 1.00 0.00 C ATOM 174 CD GLU A 23 0.191 9.380 6.267 1.00 0.00 C ATOM 175 OE1 GLU A 23 -0.521 8.477 6.673 1.00 0.00 O ATOM 176 OE2 GLU A 23 -0.112 10.561 6.312 1.00 0.00 O1- ATOM 0 H GLU A 23 2.021 7.703 3.224 1.00 0.00 H new ATOM 0 HA GLU A 23 3.841 7.717 5.406 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.880 7.016 5.150 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.715 7.117 6.688 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.344 9.480 6.227 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.606 9.391 4.640 1.00 0.00 H new ATOM 183 N LEU A 24 2.793 4.812 4.305 1.00 0.00 N ATOM 184 CA LEU A 24 3.004 3.377 4.411 1.00 0.00 C ATOM 185 C LEU A 24 4.486 3.044 4.272 1.00 0.00 C ATOM 186 O LEU A 24 5.013 2.197 4.994 1.00 0.00 O ATOM 187 CB LEU A 24 2.207 2.647 3.323 1.00 0.00 C ATOM 188 CG LEU A 24 2.324 1.130 3.523 1.00 0.00 C ATOM 189 CD1 LEU A 24 1.689 0.732 4.858 1.00 0.00 C ATOM 190 CD2 LEU A 24 1.607 0.409 2.382 1.00 0.00 C ATOM 0 H LEU A 24 2.212 5.100 3.518 1.00 0.00 H new ATOM 0 HA LEU A 24 2.660 3.049 5.392 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.160 2.949 3.362 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.582 2.923 2.337 1.00 0.00 H new ATOM 0 HG LEU A 24 3.377 0.848 3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.775 -0.346 4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.203 1.243 5.672 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.636 1.015 4.859 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.690 -0.669 2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.555 0.694 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.064 0.686 1.432 1.00 0.00 H new ATOM 202 N LEU A 25 5.151 3.707 3.334 1.00 0.00 N ATOM 203 CA LEU A 25 6.571 3.468 3.105 1.00 0.00 C ATOM 204 C LEU A 25 7.380 3.828 4.344 1.00 0.00 C ATOM 205 O LEU A 25 8.309 3.114 4.718 1.00 0.00 O ATOM 206 CB LEU A 25 7.055 4.305 1.918 1.00 0.00 C ATOM 207 CG LEU A 25 6.432 3.769 0.625 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.749 4.720 -0.530 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.993 2.377 0.309 1.00 0.00 C ATOM 0 H LEU A 25 4.734 4.410 2.723 1.00 0.00 H new ATOM 0 HA LEU A 25 6.712 2.409 2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.780 5.350 2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.142 4.268 1.853 1.00 0.00 H new ATOM 0 HG LEU A 25 5.352 3.698 0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.305 4.337 -1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.339 5.706 -0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.829 4.796 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.544 2.004 -0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.074 2.440 0.186 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.760 1.696 1.128 1.00 0.00 H new ATOM 221 N LYS A 26 7.020 4.940 4.975 1.00 0.00 N ATOM 222 CA LYS A 26 7.720 5.386 6.173 1.00 0.00 C ATOM 223 C LYS A 26 7.575 4.361 7.293 1.00 0.00 C ATOM 224 O LYS A 26 8.530 4.076 8.015 1.00 0.00 O ATOM 225 CB LYS A 26 7.160 6.732 6.636 1.00 0.00 C ATOM 226 CG LYS A 26 7.534 7.817 5.624 1.00 0.00 C ATOM 227 CD LYS A 26 6.967 9.161 6.084 1.00 0.00 C ATOM 228 CE LYS A 26 7.355 10.250 5.083 1.00 0.00 C ATOM 229 NZ LYS A 26 6.797 11.557 5.528 1.00 0.00 N1+ ATOM 0 H LYS A 26 6.254 5.545 4.680 1.00 0.00 H new ATOM 0 HA LYS A 26 8.777 5.496 5.932 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.076 6.672 6.736 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.558 6.984 7.619 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.618 7.881 5.528 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.141 7.562 4.640 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.882 9.100 6.168 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.350 9.409 7.074 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.440 10.315 5.002 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.976 9.999 4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.061 12.297 4.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.761 11.491 5.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.179 11.797 6.465 1.00 0.00 H new ATOM 243 N GLU A 27 6.375 3.809 7.431 1.00 0.00 N ATOM 244 CA GLU A 27 6.116 2.816 8.468 1.00 0.00 C ATOM 245 C GLU A 27 6.929 1.551 8.213 1.00 0.00 C ATOM 246 O GLU A 27 7.431 0.925 9.146 1.00 0.00 O ATOM 247 CB GLU A 27 4.626 2.470 8.499 1.00 0.00 C ATOM 248 CG GLU A 27 3.831 3.681 8.991 1.00 0.00 C ATOM 249 CD GLU A 27 2.336 3.380 8.938 1.00 0.00 C ATOM 250 OE1 GLU A 27 1.988 2.274 8.559 1.00 0.00 O ATOM 251 OE2 GLU A 27 1.563 4.259 9.277 1.00 0.00 O1- ATOM 0 H GLU A 27 5.571 4.030 6.843 1.00 0.00 H new ATOM 0 HA GLU A 27 6.411 3.236 9.429 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.288 2.180 7.504 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.453 1.617 9.155 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.124 3.929 10.011 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.057 4.550 8.374 1.00 0.00 H new ATOM 258 N LYS A 28 7.053 1.179 6.943 1.00 0.00 N ATOM 259 CA LYS A 28 7.808 -0.014 6.577 1.00 0.00 C ATOM 260 C LYS A 28 9.278 0.325 6.362 1.00 0.00 C ATOM 261 O LYS A 28 9.613 1.423 5.916 1.00 0.00 O ATOM 262 CB LYS A 28 7.231 -0.623 5.297 1.00 0.00 C ATOM 263 CG LYS A 28 5.824 -1.157 5.574 1.00 0.00 C ATOM 264 CD LYS A 28 5.241 -1.747 4.289 1.00 0.00 C ATOM 265 CE LYS A 28 3.838 -2.290 4.566 1.00 0.00 C ATOM 266 NZ LYS A 28 3.263 -2.847 3.310 1.00 0.00 N1+ ATOM 0 H LYS A 28 6.644 1.682 6.156 1.00 0.00 H new ATOM 0 HA LYS A 28 7.730 -0.734 7.391 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.197 0.128 4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.874 -1.429 4.943 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.859 -1.918 6.353 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.184 -0.354 5.941 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.200 -0.984 3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.884 -2.545 3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.881 -3.063 5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.198 -1.495 4.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.397 -3.379 3.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.035 -2.070 2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.955 -3.482 2.863 1.00 0.00 H new ATOM 280 N ARG A 29 10.153 -0.622 6.689 1.00 0.00 N ATOM 281 CA ARG A 29 11.587 -0.409 6.529 1.00 0.00 C ATOM 282 C ARG A 29 11.938 -0.206 5.059 1.00 0.00 C ATOM 283 O ARG A 29 12.747 0.659 4.722 1.00 0.00 O ATOM 284 CB ARG A 29 12.356 -1.614 7.076 1.00 0.00 C ATOM 285 CG ARG A 29 12.260 -1.631 8.602 1.00 0.00 C ATOM 286 CD ARG A 29 13.024 -2.839 9.148 1.00 0.00 C ATOM 287 NE ARG A 29 12.375 -4.078 8.737 1.00 0.00 N ATOM 288 CZ ARG A 29 11.343 -4.571 9.413 1.00 0.00 C ATOM 289 NH1 ARG A 29 10.899 -3.948 10.470 1.00 0.00 N ATOM 290 NH2 ARG A 29 10.780 -5.683 9.027 1.00 0.00 N1+ ATOM 0 H ARG A 29 9.897 -1.536 7.063 1.00 0.00 H new ATOM 0 HA ARG A 29 11.867 0.486 7.085 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.947 -2.537 6.665 1.00 0.00 H new ATOM 0 HB3 ARG A 29 13.400 -1.563 6.767 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.673 -0.710 9.013 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.216 -1.678 8.911 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.052 -2.822 8.785 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.069 -2.788 10.236 1.00 0.00 H new ATOM 0 HE ARG A 29 12.719 -4.575 7.916 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.344 -3.083 10.777 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.107 -4.326 10.989 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.132 -6.175 8.206 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.988 -6.061 9.547 1.00 0.00 H new ATOM 304 N VAL A 30 11.323 -1.004 4.191 1.00 0.00 N ATOM 305 CA VAL A 30 11.579 -0.900 2.759 1.00 0.00 C ATOM 306 C VAL A 30 13.066 -0.672 2.501 1.00 0.00 C ATOM 307 O VAL A 30 13.484 0.431 2.153 1.00 0.00 O ATOM 308 CB VAL A 30 10.772 0.252 2.166 1.00 0.00 C ATOM 309 CG1 VAL A 30 11.176 0.459 0.704 1.00 0.00 C ATOM 310 CG2 VAL A 30 9.280 -0.086 2.237 1.00 0.00 C ATOM 0 H VAL A 30 10.649 -1.724 4.452 1.00 0.00 H new ATOM 0 HA VAL A 30 11.276 -1.833 2.284 1.00 0.00 H new ATOM 0 HB VAL A 30 10.969 1.163 2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 30 10.600 1.282 0.280 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.239 0.695 0.650 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.977 -0.452 0.139 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.700 0.735 1.814 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.086 -0.997 1.670 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.990 -0.237 3.277 1.00 0.00 H new ATOM 320 N PRO A 31 13.864 -1.693 2.668 1.00 0.00 N ATOM 321 CA PRO A 31 15.338 -1.605 2.456 1.00 0.00 C ATOM 322 C PRO A 31 15.691 -0.941 1.128 1.00 0.00 C ATOM 323 O PRO A 31 15.013 -1.142 0.120 1.00 0.00 O ATOM 324 CB PRO A 31 15.788 -3.070 2.465 1.00 0.00 C ATOM 325 CG PRO A 31 14.758 -3.801 3.259 1.00 0.00 C ATOM 326 CD PRO A 31 13.447 -3.039 3.093 1.00 0.00 C ATOM 0 HA PRO A 31 15.826 -0.995 3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 31 15.855 -3.466 1.452 1.00 0.00 H new ATOM 0 HB3 PRO A 31 16.776 -3.174 2.914 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.655 -4.827 2.906 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.045 -3.852 4.309 1.00 0.00 H new ATOM 0 HD2 PRO A 31 12.804 -3.510 2.350 1.00 0.00 H new ATOM 0 HD3 PRO A 31 12.885 -3.006 4.026 1.00 0.00 H new ATOM 334 N SER A 32 16.749 -0.136 1.144 1.00 0.00 N ATOM 335 CA SER A 32 17.180 0.567 -0.058 1.00 0.00 C ATOM 336 C SER A 32 17.598 -0.427 -1.137 1.00 0.00 C ATOM 337 O SER A 32 17.595 -0.106 -2.323 1.00 0.00 O ATOM 338 CB SER A 32 18.353 1.492 0.268 1.00 0.00 C ATOM 339 OG SER A 32 19.425 0.723 0.795 1.00 0.00 O ATOM 0 H SER A 32 17.320 0.045 1.970 1.00 0.00 H new ATOM 0 HA SER A 32 16.344 1.160 -0.429 1.00 0.00 H new ATOM 0 HB2 SER A 32 18.676 2.019 -0.630 1.00 0.00 H new ATOM 0 HB3 SER A 32 18.045 2.249 0.989 1.00 0.00 H new ATOM 0 HG SER A 32 20.179 1.313 1.003 1.00 0.00 H new ATOM 345 N ASN A 33 17.952 -1.637 -0.713 1.00 0.00 N ATOM 346 CA ASN A 33 18.370 -2.674 -1.658 1.00 0.00 C ATOM 347 C ASN A 33 17.226 -3.022 -2.603 1.00 0.00 C ATOM 348 O ASN A 33 17.440 -3.200 -3.804 1.00 0.00 O ATOM 349 CB ASN A 33 18.807 -3.930 -0.897 1.00 0.00 C ATOM 350 CG ASN A 33 20.186 -3.710 -0.289 1.00 0.00 C ATOM 351 OD1 ASN A 33 20.923 -2.822 -0.717 1.00 0.00 O ATOM 352 ND2 ASN A 33 20.595 -4.488 0.676 1.00 0.00 N ATOM 0 H ASN A 33 17.959 -1.924 0.266 1.00 0.00 H new ATOM 0 HA ASN A 33 19.209 -2.294 -2.241 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.086 -4.161 -0.113 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.829 -4.786 -1.571 1.00 0.00 H new ATOM 0 HD21 ASN A 33 21.525 -4.360 1.075 1.00 0.00 H new ATOM 0 HD22 ASN A 33 19.985 -5.224 1.031 1.00 0.00 H new ATOM 359 N ALA A 34 16.019 -3.117 -2.061 1.00 0.00 N ATOM 360 CA ALA A 34 14.851 -3.445 -2.872 1.00 0.00 C ATOM 361 C ALA A 34 14.466 -2.263 -3.766 1.00 0.00 C ATOM 362 O ALA A 34 14.578 -1.109 -3.356 1.00 0.00 O ATOM 363 CB ALA A 34 13.672 -3.809 -1.967 1.00 0.00 C ATOM 0 H ALA A 34 15.822 -2.973 -1.071 1.00 0.00 H new ATOM 0 HA ALA A 34 15.100 -4.297 -3.505 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.804 -4.052 -2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.936 -4.671 -1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.434 -2.964 -1.321 1.00 0.00 H new ATOM 369 N SER A 35 14.015 -2.558 -4.984 1.00 0.00 N ATOM 370 CA SER A 35 13.621 -1.525 -5.917 1.00 0.00 C ATOM 371 C SER A 35 12.117 -1.287 -5.835 1.00 0.00 C ATOM 372 O SER A 35 11.442 -1.775 -4.931 1.00 0.00 O ATOM 373 CB SER A 35 14.006 -1.933 -7.338 1.00 0.00 C ATOM 374 OG SER A 35 13.606 -3.278 -7.567 1.00 0.00 O ATOM 0 H SER A 35 13.916 -3.509 -5.341 1.00 0.00 H new ATOM 0 HA SER A 35 14.138 -0.601 -5.658 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.528 -1.272 -8.060 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.082 -1.833 -7.478 1.00 0.00 H new ATOM 0 HG SER A 35 13.851 -3.541 -8.479 1.00 0.00 H new ATOM 380 N TRP A 36 11.606 -0.536 -6.790 1.00 0.00 N ATOM 381 CA TRP A 36 10.176 -0.228 -6.835 1.00 0.00 C ATOM 382 C TRP A 36 9.360 -1.498 -7.039 1.00 0.00 C ATOM 383 O TRP A 36 8.335 -1.699 -6.390 1.00 0.00 O ATOM 384 CB TRP A 36 9.878 0.758 -7.969 1.00 0.00 C ATOM 385 CG TRP A 36 8.412 1.058 -7.999 1.00 0.00 C ATOM 386 CD1 TRP A 36 7.799 2.017 -7.267 1.00 0.00 C ATOM 387 CD2 TRP A 36 7.367 0.414 -8.785 1.00 0.00 C ATOM 388 NE1 TRP A 36 6.446 2.003 -7.554 1.00 0.00 N ATOM 389 CE2 TRP A 36 6.130 1.035 -8.486 1.00 0.00 C ATOM 390 CE3 TRP A 36 7.373 -0.632 -9.725 1.00 0.00 C ATOM 391 CZ2 TRP A 36 4.942 0.625 -9.090 1.00 0.00 C ATOM 392 CZ3 TRP A 36 6.177 -1.048 -10.335 1.00 0.00 C ATOM 393 CH2 TRP A 36 4.965 -0.418 -10.021 1.00 0.00 C ATOM 0 H TRP A 36 12.152 -0.125 -7.547 1.00 0.00 H new ATOM 0 HA TRP A 36 9.897 0.224 -5.883 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.445 1.678 -7.824 1.00 0.00 H new ATOM 0 HB3 TRP A 36 10.193 0.337 -8.924 1.00 0.00 H new ATOM 0 HD1 TRP A 36 8.287 2.684 -6.572 1.00 0.00 H new ATOM 0 HE1 TRP A 36 5.765 2.632 -7.129 1.00 0.00 H new ATOM 0 HE3 TRP A 36 8.303 -1.119 -9.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 4.010 1.110 -8.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.192 -1.858 -11.050 1.00 0.00 H new ATOM 0 HH2 TRP A 36 4.050 -0.738 -10.498 1.00 0.00 H new ATOM 404 N GLU A 37 9.824 -2.354 -7.943 1.00 0.00 N ATOM 405 CA GLU A 37 9.126 -3.604 -8.222 1.00 0.00 C ATOM 406 C GLU A 37 9.108 -4.493 -6.983 1.00 0.00 C ATOM 407 O GLU A 37 8.083 -5.088 -6.649 1.00 0.00 O ATOM 408 CB GLU A 37 9.818 -4.339 -9.372 1.00 0.00 C ATOM 409 CG GLU A 37 9.027 -5.601 -9.723 1.00 0.00 C ATOM 410 CD GLU A 37 9.660 -6.298 -10.922 1.00 0.00 C ATOM 411 OE1 GLU A 37 10.770 -5.933 -11.275 1.00 0.00 O ATOM 412 OE2 GLU A 37 9.027 -7.186 -11.468 1.00 0.00 O1- ATOM 0 H GLU A 37 10.672 -2.208 -8.490 1.00 0.00 H new ATOM 0 HA GLU A 37 8.099 -3.373 -8.504 1.00 0.00 H new ATOM 0 HB2 GLU A 37 9.889 -3.688 -10.243 1.00 0.00 H new ATOM 0 HB3 GLU A 37 10.837 -4.603 -9.088 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.007 -6.277 -8.868 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.993 -5.341 -9.948 1.00 0.00 H new ATOM 419 N GLN A 38 10.248 -4.579 -6.305 1.00 0.00 N ATOM 420 CA GLN A 38 10.348 -5.398 -5.102 1.00 0.00 C ATOM 421 C GLN A 38 9.527 -4.791 -3.970 1.00 0.00 C ATOM 422 O GLN A 38 8.859 -5.506 -3.225 1.00 0.00 O ATOM 423 CB GLN A 38 11.811 -5.510 -4.669 1.00 0.00 C ATOM 424 CG GLN A 38 12.588 -6.320 -5.705 1.00 0.00 C ATOM 425 CD GLN A 38 14.057 -6.418 -5.307 1.00 0.00 C ATOM 426 OE1 GLN A 38 14.371 -6.731 -4.158 1.00 0.00 O ATOM 427 NE2 GLN A 38 14.982 -6.157 -6.191 1.00 0.00 N ATOM 0 H GLN A 38 11.108 -4.097 -6.565 1.00 0.00 H new ATOM 0 HA GLN A 38 9.957 -6.390 -5.327 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.248 -4.517 -4.566 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.877 -5.990 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 38 12.160 -7.319 -5.791 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.500 -5.850 -6.685 1.00 0.00 H new ATOM 0 HE21 GLN A 38 14.720 -5.898 -7.142 1.00 0.00 H new ATOM 0 HE22 GLN A 38 15.967 -6.212 -5.930 1.00 0.00 H new ATOM 436 N ALA A 39 9.586 -3.470 -3.844 1.00 0.00 N ATOM 437 CA ALA A 39 8.847 -2.777 -2.793 1.00 0.00 C ATOM 438 C ALA A 39 7.347 -2.986 -2.965 1.00 0.00 C ATOM 439 O ALA A 39 6.618 -3.160 -1.988 1.00 0.00 O ATOM 440 CB ALA A 39 9.165 -1.282 -2.832 1.00 0.00 C ATOM 0 H ALA A 39 10.134 -2.860 -4.451 1.00 0.00 H new ATOM 0 HA ALA A 39 9.150 -3.188 -1.830 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.610 -0.771 -2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.234 -1.133 -2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 39 8.878 -0.874 -3.801 1.00 0.00 H new ATOM 446 N MET A 40 6.892 -2.968 -4.215 1.00 0.00 N ATOM 447 CA MET A 40 5.475 -3.159 -4.502 1.00 0.00 C ATOM 448 C MET A 40 5.022 -4.553 -4.079 1.00 0.00 C ATOM 449 O MET A 40 3.935 -4.724 -3.528 1.00 0.00 O ATOM 450 CB MET A 40 5.218 -2.970 -5.996 1.00 0.00 C ATOM 451 CG MET A 40 5.234 -1.477 -6.339 1.00 0.00 C ATOM 452 SD MET A 40 3.785 -0.668 -5.611 1.00 0.00 S ATOM 453 CE MET A 40 2.527 -1.476 -6.629 1.00 0.00 C ATOM 0 H MET A 40 7.478 -2.825 -5.037 1.00 0.00 H new ATOM 0 HA MET A 40 4.907 -2.420 -3.937 1.00 0.00 H new ATOM 0 HB2 MET A 40 5.979 -3.494 -6.575 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.256 -3.405 -6.267 1.00 0.00 H new ATOM 0 HG2 MET A 40 6.147 -1.017 -5.962 1.00 0.00 H new ATOM 0 HG3 MET A 40 5.233 -1.342 -7.421 1.00 0.00 H new ATOM 0 HE1 MET A 40 1.683 -0.801 -6.768 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.953 -1.730 -7.600 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.187 -2.385 -6.133 1.00 0.00 H new ATOM 463 N LYS A 41 5.861 -5.544 -4.342 1.00 0.00 N ATOM 464 CA LYS A 41 5.543 -6.920 -3.983 1.00 0.00 C ATOM 465 C LYS A 41 5.508 -7.093 -2.466 1.00 0.00 C ATOM 466 O LYS A 41 4.713 -7.870 -1.937 1.00 0.00 O ATOM 467 CB LYS A 41 6.571 -7.875 -4.585 1.00 0.00 C ATOM 468 CG LYS A 41 6.405 -7.906 -6.105 1.00 0.00 C ATOM 469 CD LYS A 41 7.439 -8.856 -6.713 1.00 0.00 C ATOM 470 CE LYS A 41 7.256 -8.907 -8.230 1.00 0.00 C ATOM 471 NZ LYS A 41 8.272 -9.824 -8.822 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.764 -5.423 -4.801 1.00 0.00 H new ATOM 0 HA LYS A 41 4.556 -7.153 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.579 -7.553 -4.325 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.439 -8.876 -4.173 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.398 -8.233 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.531 -6.904 -6.516 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.446 -8.518 -6.469 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.326 -9.854 -6.289 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.252 -9.253 -8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.361 -7.908 -8.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.148 -9.859 -9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.226 -9.475 -8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.151 -10.778 -8.426 1.00 0.00 H new ATOM 485 N MET A 42 6.404 -6.390 -1.775 1.00 0.00 N ATOM 486 CA MET A 42 6.484 -6.498 -0.324 1.00 0.00 C ATOM 487 C MET A 42 5.186 -6.051 0.336 1.00 0.00 C ATOM 488 O MET A 42 4.686 -6.707 1.250 1.00 0.00 O ATOM 489 CB MET A 42 7.637 -5.633 0.195 1.00 0.00 C ATOM 490 CG MET A 42 8.969 -6.329 -0.080 1.00 0.00 C ATOM 491 SD MET A 42 10.329 -5.261 0.454 1.00 0.00 S ATOM 492 CE MET A 42 11.665 -6.175 -0.353 1.00 0.00 C ATOM 0 H MET A 42 7.077 -5.747 -2.193 1.00 0.00 H new ATOM 0 HA MET A 42 6.657 -7.544 -0.073 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.619 -4.657 -0.290 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.521 -5.459 1.265 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.010 -7.281 0.450 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.063 -6.551 -1.143 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.602 -5.988 0.171 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.442 -7.242 -0.329 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.757 -5.847 -1.388 1.00 0.00 H new ATOM 502 N ILE A 43 4.645 -4.931 -0.129 1.00 0.00 N ATOM 503 CA ILE A 43 3.403 -4.408 0.428 1.00 0.00 C ATOM 504 C ILE A 43 2.213 -5.254 -0.004 1.00 0.00 C ATOM 505 O ILE A 43 1.206 -5.332 0.700 1.00 0.00 O ATOM 506 CB ILE A 43 3.201 -2.961 -0.021 1.00 0.00 C ATOM 507 CG1 ILE A 43 3.253 -2.895 -1.547 1.00 0.00 C ATOM 508 CG2 ILE A 43 4.310 -2.083 0.562 1.00 0.00 C ATOM 509 CD1 ILE A 43 2.857 -1.494 -2.016 1.00 0.00 C ATOM 0 H ILE A 43 5.042 -4.372 -0.884 1.00 0.00 H new ATOM 0 HA ILE A 43 3.473 -4.445 1.515 1.00 0.00 H new ATOM 0 HB ILE A 43 2.233 -2.603 0.330 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.257 -3.136 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.579 -3.637 -1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 43 4.164 -1.052 0.241 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.278 -2.132 1.650 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.278 -2.439 0.211 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.895 -1.450 -3.104 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.845 -1.270 -1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.548 -0.762 -1.599 1.00 0.00 H new ATOM 521 N ILE A 44 2.332 -5.885 -1.167 1.00 0.00 N ATOM 522 CA ILE A 44 1.255 -6.721 -1.685 1.00 0.00 C ATOM 523 C ILE A 44 1.025 -7.924 -0.783 1.00 0.00 C ATOM 524 O ILE A 44 -0.115 -8.290 -0.496 1.00 0.00 O ATOM 525 CB ILE A 44 1.596 -7.195 -3.097 1.00 0.00 C ATOM 526 CG1 ILE A 44 1.312 -6.073 -4.098 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.748 -8.418 -3.445 1.00 0.00 C ATOM 528 CD1 ILE A 44 2.065 -6.344 -5.402 1.00 0.00 C ATOM 0 H ILE A 44 3.157 -5.835 -1.765 1.00 0.00 H new ATOM 0 HA ILE A 44 0.342 -6.126 -1.712 1.00 0.00 H new ATOM 0 HB ILE A 44 2.652 -7.462 -3.143 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.241 -6.007 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.620 -5.114 -3.681 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.992 -8.755 -4.452 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.955 -9.218 -2.734 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.308 -8.154 -3.397 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.861 -5.543 -6.113 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.136 -6.387 -5.202 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.736 -7.295 -5.822 1.00 0.00 H new ATOM 540 N ASN A 45 2.115 -8.539 -0.333 1.00 0.00 N ATOM 541 CA ASN A 45 2.015 -9.707 0.539 1.00 0.00 C ATOM 542 C ASN A 45 1.311 -9.330 1.835 1.00 0.00 C ATOM 543 O ASN A 45 0.492 -10.099 2.351 1.00 0.00 O ATOM 544 CB ASN A 45 3.415 -10.247 0.852 1.00 0.00 C ATOM 545 CG ASN A 45 3.959 -11.004 -0.354 1.00 0.00 C ATOM 546 OD1 ASN A 45 3.194 -11.414 -1.229 1.00 0.00 O ATOM 547 ND2 ASN A 45 5.240 -11.232 -0.447 1.00 0.00 N ATOM 0 H ASN A 45 3.069 -8.253 -0.554 1.00 0.00 H new ATOM 0 HA ASN A 45 1.438 -10.479 0.029 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.083 -9.425 1.108 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.375 -10.907 1.719 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.609 -11.750 -1.244 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.872 -10.892 0.278 1.00 0.00 H new ATOM 554 N ASP A 46 1.644 -8.149 2.359 1.00 0.00 N ATOM 555 CA ASP A 46 1.053 -7.692 3.593 1.00 0.00 C ATOM 556 C ASP A 46 -0.484 -7.781 3.526 1.00 0.00 C ATOM 557 O ASP A 46 -1.096 -7.256 2.592 1.00 0.00 O ATOM 558 CB ASP A 46 1.461 -6.256 3.893 1.00 0.00 C ATOM 559 CG ASP A 46 2.254 -6.213 5.200 1.00 0.00 C ATOM 560 OD1 ASP A 46 1.660 -6.436 6.246 1.00 0.00 O1- ATOM 561 OD2 ASP A 46 3.443 -5.955 5.137 1.00 0.00 O ATOM 0 H ASP A 46 2.316 -7.504 1.943 1.00 0.00 H new ATOM 0 HA ASP A 46 1.417 -8.339 4.391 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.064 -5.860 3.076 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.576 -5.624 3.971 1.00 0.00 H new ATOM 566 N PRO A 47 -1.118 -8.415 4.489 1.00 0.00 N ATOM 567 CA PRO A 47 -2.605 -8.543 4.522 1.00 0.00 C ATOM 568 C PRO A 47 -3.307 -7.208 4.267 1.00 0.00 C ATOM 569 O PRO A 47 -4.411 -7.171 3.724 1.00 0.00 O ATOM 570 CB PRO A 47 -2.884 -9.029 5.947 1.00 0.00 C ATOM 571 CG PRO A 47 -1.643 -9.732 6.379 1.00 0.00 C ATOM 572 CD PRO A 47 -0.495 -9.088 5.637 1.00 0.00 C ATOM 0 HA PRO A 47 -2.976 -9.213 3.747 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.112 -8.193 6.609 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.743 -9.699 5.972 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -1.504 -9.644 7.457 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -1.702 -10.796 6.151 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.036 -8.378 6.271 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.232 -9.832 5.312 1.00 0.00 H new ATOM 580 N ARG A 48 -2.659 -6.117 4.659 1.00 0.00 N ATOM 581 CA ARG A 48 -3.231 -4.789 4.467 1.00 0.00 C ATOM 582 C ARG A 48 -3.516 -4.537 2.990 1.00 0.00 C ATOM 583 O ARG A 48 -4.361 -3.711 2.642 1.00 0.00 O ATOM 584 CB ARG A 48 -2.269 -3.722 4.992 1.00 0.00 C ATOM 585 CG ARG A 48 -2.198 -3.805 6.518 1.00 0.00 C ATOM 586 CD ARG A 48 -1.210 -2.759 7.040 1.00 0.00 C ATOM 587 NE ARG A 48 -1.108 -2.835 8.494 1.00 0.00 N ATOM 588 CZ ARG A 48 -1.967 -2.190 9.278 1.00 0.00 C ATOM 589 NH1 ARG A 48 -2.900 -1.447 8.752 1.00 0.00 N ATOM 590 NH2 ARG A 48 -1.844 -2.265 10.576 1.00 0.00 N1+ ATOM 0 H ARG A 48 -1.744 -6.125 5.109 1.00 0.00 H new ATOM 0 HA ARG A 48 -4.168 -4.736 5.021 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.278 -3.868 4.563 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -2.606 -2.731 4.686 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.185 -3.635 6.948 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -1.884 -4.803 6.824 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.230 -2.920 6.592 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.536 -1.762 6.744 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.365 -3.392 8.916 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.972 -1.360 7.738 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -3.558 -0.953 9.354 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -1.091 -2.817 10.986 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -2.501 -1.771 11.180 1.00 0.00 H new ATOM 604 N TYR A 49 -2.805 -5.250 2.123 1.00 0.00 N ATOM 605 CA TYR A 49 -2.992 -5.092 0.685 1.00 0.00 C ATOM 606 C TYR A 49 -4.434 -5.402 0.296 1.00 0.00 C ATOM 607 O TYR A 49 -5.057 -4.650 -0.452 1.00 0.00 O ATOM 608 CB TYR A 49 -2.050 -6.035 -0.067 1.00 0.00 C ATOM 609 CG TYR A 49 -2.311 -5.931 -1.550 1.00 0.00 C ATOM 610 CD1 TYR A 49 -1.839 -4.827 -2.268 1.00 0.00 C ATOM 611 CD2 TYR A 49 -3.028 -6.939 -2.208 1.00 0.00 C ATOM 612 CE1 TYR A 49 -2.081 -4.729 -3.643 1.00 0.00 C ATOM 613 CE2 TYR A 49 -3.270 -6.842 -3.583 1.00 0.00 C ATOM 614 CZ TYR A 49 -2.796 -5.738 -4.301 1.00 0.00 C ATOM 615 OH TYR A 49 -3.036 -5.642 -5.657 1.00 0.00 O ATOM 0 H TYR A 49 -2.100 -5.938 2.388 1.00 0.00 H new ATOM 0 HA TYR A 49 -2.768 -4.059 0.418 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.013 -5.779 0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.201 -7.061 0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.287 -4.049 -1.761 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.394 -7.791 -1.654 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.717 -3.876 -4.196 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.823 -7.619 -4.090 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.544 -6.425 -5.956 1.00 0.00 H new ATOM 625 N SER A 50 -4.959 -6.510 0.808 1.00 0.00 N ATOM 626 CA SER A 50 -6.329 -6.903 0.505 1.00 0.00 C ATOM 627 C SER A 50 -7.312 -5.835 0.973 1.00 0.00 C ATOM 628 O SER A 50 -8.235 -5.465 0.248 1.00 0.00 O ATOM 629 CB SER A 50 -6.653 -8.231 1.190 1.00 0.00 C ATOM 630 OG SER A 50 -8.060 -8.437 1.174 1.00 0.00 O ATOM 0 H SER A 50 -4.461 -7.147 1.430 1.00 0.00 H new ATOM 0 HA SER A 50 -6.423 -7.017 -0.575 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.148 -9.050 0.678 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.287 -8.223 2.217 1.00 0.00 H new ATOM 0 HG SER A 50 -8.271 -9.288 1.611 1.00 0.00 H new ATOM 636 N ALA A 51 -7.103 -5.339 2.188 1.00 0.00 N ATOM 637 CA ALA A 51 -7.975 -4.310 2.743 1.00 0.00 C ATOM 638 C ALA A 51 -7.854 -3.019 1.943 1.00 0.00 C ATOM 639 O ALA A 51 -8.839 -2.306 1.739 1.00 0.00 O ATOM 640 CB ALA A 51 -7.610 -4.046 4.204 1.00 0.00 C ATOM 0 H ALA A 51 -6.343 -5.630 2.803 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.005 -4.663 2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.267 -3.276 4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.728 -4.964 4.780 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.575 -3.709 4.265 1.00 0.00 H new ATOM 646 N LEU A 52 -6.641 -2.718 1.497 1.00 0.00 N ATOM 647 CA LEU A 52 -6.403 -1.508 0.726 1.00 0.00 C ATOM 648 C LEU A 52 -7.188 -1.544 -0.581 1.00 0.00 C ATOM 649 O LEU A 52 -7.756 -0.538 -1.000 1.00 0.00 O ATOM 650 CB LEU A 52 -4.905 -1.362 0.424 1.00 0.00 C ATOM 651 CG LEU A 52 -4.648 -0.035 -0.304 1.00 0.00 C ATOM 652 CD1 LEU A 52 -5.033 1.137 0.603 1.00 0.00 C ATOM 653 CD2 LEU A 52 -3.167 0.069 -0.666 1.00 0.00 C ATOM 0 H LEU A 52 -5.813 -3.292 1.655 1.00 0.00 H new ATOM 0 HA LEU A 52 -6.737 -0.653 1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.333 -1.395 1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.566 -2.196 -0.190 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.250 -0.001 -1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.849 2.076 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.090 1.066 0.860 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.435 1.104 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.984 1.011 -1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.567 0.031 0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.892 -0.761 -1.317 1.00 0.00 H new ATOM 665 N ALA A 53 -7.203 -2.704 -1.225 1.00 0.00 N ATOM 666 CA ALA A 53 -7.914 -2.855 -2.490 1.00 0.00 C ATOM 667 C ALA A 53 -9.406 -2.606 -2.297 1.00 0.00 C ATOM 668 O ALA A 53 -10.068 -2.036 -3.165 1.00 0.00 O ATOM 669 CB ALA A 53 -7.697 -4.263 -3.044 1.00 0.00 C ATOM 0 H ALA A 53 -6.735 -3.549 -0.896 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.523 -2.123 -3.196 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.231 -4.369 -3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.632 -4.429 -3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.073 -4.997 -2.331 1.00 0.00 H new ATOM 675 N LYS A 54 -9.928 -3.036 -1.154 1.00 0.00 N ATOM 676 CA LYS A 54 -11.344 -2.856 -0.855 1.00 0.00 C ATOM 677 C LYS A 54 -11.698 -1.377 -0.795 1.00 0.00 C ATOM 678 O LYS A 54 -12.755 -0.961 -1.269 1.00 0.00 O ATOM 679 CB LYS A 54 -11.686 -3.515 0.483 1.00 0.00 C ATOM 680 CG LYS A 54 -11.581 -5.034 0.346 1.00 0.00 C ATOM 681 CD LYS A 54 -11.917 -5.692 1.686 1.00 0.00 C ATOM 682 CE LYS A 54 -11.816 -7.212 1.547 1.00 0.00 C ATOM 683 NZ LYS A 54 -12.130 -7.853 2.855 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.396 -3.509 -0.423 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.922 -3.325 -1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.007 -3.162 1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.694 -3.236 0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.264 -5.388 -0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.575 -5.313 0.034 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.232 -5.340 2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.922 -5.411 2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.508 -7.565 0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.813 -7.492 1.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.061 -8.886 2.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.453 -7.525 3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.095 -7.595 3.145 1.00 0.00 H new ATOM 697 N LEU A 55 -10.810 -0.585 -0.209 1.00 0.00 N ATOM 698 CA LEU A 55 -11.039 0.847 -0.092 1.00 0.00 C ATOM 699 C LEU A 55 -12.156 1.133 0.904 1.00 0.00 C ATOM 700 O LEU A 55 -11.931 1.772 1.931 1.00 0.00 O ATOM 701 CB LEU A 55 -11.407 1.441 -1.462 1.00 0.00 C ATOM 702 CG LEU A 55 -10.572 2.696 -1.730 1.00 0.00 C ATOM 703 CD1 LEU A 55 -10.779 3.702 -0.594 1.00 0.00 C ATOM 704 CD2 LEU A 55 -9.088 2.319 -1.817 1.00 0.00 C ATOM 0 H LEU A 55 -9.929 -0.909 0.191 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.120 1.310 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.233 0.704 -2.246 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.468 1.688 -1.487 1.00 0.00 H new ATOM 0 HG LEU A 55 -10.887 3.144 -2.673 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.184 4.595 -0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -11.833 3.974 -0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -10.467 3.254 0.350 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -8.496 3.214 -2.008 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.771 1.868 -0.876 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -8.941 1.607 -2.629 1.00 0.00 H new ATOM 716 N SER A 56 -13.355 0.661 0.591 1.00 0.00 N ATOM 717 CA SER A 56 -14.500 0.875 1.467 1.00 0.00 C ATOM 718 C SER A 56 -14.522 -0.171 2.577 1.00 0.00 C ATOM 719 O SER A 56 -13.493 -0.760 2.909 1.00 0.00 O ATOM 720 CB SER A 56 -15.796 0.796 0.662 1.00 0.00 C ATOM 721 OG SER A 56 -15.709 1.672 -0.454 1.00 0.00 O ATOM 0 H SER A 56 -13.560 0.131 -0.256 1.00 0.00 H new ATOM 0 HA SER A 56 -14.414 1.865 1.915 1.00 0.00 H new ATOM 0 HB2 SER A 56 -15.966 -0.226 0.324 1.00 0.00 H new ATOM 0 HB3 SER A 56 -16.644 1.070 1.289 1.00 0.00 H new ATOM 0 HG SER A 56 -16.538 1.623 -0.974 1.00 0.00 H new TER 727 SER A 56