USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 GLY N :NH3+ -122:sc= 0.122 (180deg=0) USER MOD Single : A 5 SER OG : rot 160:sc=0.000733 USER MOD Single : A 10 GLN : amide:sc= -0.89 K(o=-0.89,f=-0.094) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0804) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -1.21 K(o=-1.2,f=-3.8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.81! C(o=-1.8!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.242 -6.802 -5.368 1.00 0.00 N ATOM 2 CA GLY A 1 -13.581 -5.480 -5.288 1.00 0.00 C ATOM 3 C GLY A 1 -13.919 -4.760 -4.003 1.00 0.00 C ATOM 4 O GLY A 1 -14.637 -5.302 -3.161 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.522 -7.544 -5.482 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.781 -6.974 -4.495 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.888 -6.818 -6.183 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.501 -5.609 -5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.886 -4.869 -6.138 1.00 0.00 H new ATOM 10 N LEU A 2 -13.397 -3.540 -3.853 1.00 0.00 N ATOM 11 CA LEU A 2 -13.668 -2.707 -2.679 1.00 0.00 C ATOM 12 C LEU A 2 -13.255 -3.424 -1.396 1.00 0.00 C ATOM 13 O LEU A 2 -14.047 -3.552 -0.463 1.00 0.00 O ATOM 14 CB LEU A 2 -15.155 -2.316 -2.601 1.00 0.00 C ATOM 15 CG LEU A 2 -15.656 -1.325 -3.664 1.00 0.00 C ATOM 16 CD1 LEU A 2 -15.742 -1.978 -5.036 1.00 0.00 C ATOM 17 CD2 LEU A 2 -17.007 -0.757 -3.262 1.00 0.00 C ATOM 0 H LEU A 2 -12.779 -3.104 -4.537 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.076 -1.798 -2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.752 -3.225 -2.673 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.345 -1.887 -1.617 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.935 -0.510 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.100 -1.250 -5.764 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.755 -2.333 -5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.433 -2.820 -4.996 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -17.349 -0.057 -4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.728 -1.568 -3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.914 -0.238 -2.308 1.00 0.00 H new ATOM 29 N ILE A 3 -12.012 -3.890 -1.361 1.00 0.00 N ATOM 30 CA ILE A 3 -11.514 -4.665 -0.225 1.00 0.00 C ATOM 31 C ILE A 3 -11.449 -3.811 1.039 1.00 0.00 C ATOM 32 O ILE A 3 -12.275 -3.954 1.938 1.00 0.00 O ATOM 33 CB ILE A 3 -10.122 -5.264 -0.517 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.133 -5.985 -1.867 1.00 0.00 C ATOM 35 CG2 ILE A 3 -9.721 -6.228 0.593 1.00 0.00 C ATOM 36 CD1 ILE A 3 -8.775 -6.501 -2.299 1.00 0.00 C ATOM 0 H ILE A 3 -11.329 -3.746 -2.105 1.00 0.00 H new ATOM 0 HA ILE A 3 -12.218 -5.482 -0.064 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.392 -4.455 -0.557 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.829 -6.822 -1.815 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.511 -5.303 -2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -8.737 -6.644 0.376 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -9.688 -5.695 1.543 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -10.451 -7.035 0.655 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -8.865 -6.999 -3.264 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -8.079 -5.666 -2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.402 -7.209 -1.559 1.00 0.00 H new ATOM 48 N GLU A 4 -10.476 -2.918 1.096 1.00 0.00 N ATOM 49 CA GLU A 4 -10.331 -2.025 2.236 1.00 0.00 C ATOM 50 C GLU A 4 -11.049 -0.714 1.951 1.00 0.00 C ATOM 51 O GLU A 4 -12.006 -0.348 2.636 1.00 0.00 O ATOM 52 CB GLU A 4 -8.846 -1.779 2.533 1.00 0.00 C ATOM 53 CG GLU A 4 -8.588 -0.927 3.767 1.00 0.00 C ATOM 54 CD GLU A 4 -9.237 -1.479 5.022 1.00 0.00 C ATOM 55 OE1 GLU A 4 -8.730 -2.479 5.579 1.00 0.00 O ATOM 56 OE2 GLU A 4 -10.261 -0.917 5.460 1.00 0.00 O ATOM 0 H GLU A 4 -9.774 -2.791 0.367 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.780 -2.487 3.115 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.348 -2.741 2.659 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.390 -1.295 1.669 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.513 -0.847 3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.959 0.082 3.588 1.00 0.00 H new ATOM 63 N SER A 5 -10.591 -0.021 0.926 1.00 0.00 N ATOM 64 CA SER A 5 -11.228 1.205 0.490 1.00 0.00 C ATOM 65 C SER A 5 -12.038 0.949 -0.775 1.00 0.00 C ATOM 66 O SER A 5 -11.948 -0.131 -1.375 1.00 0.00 O ATOM 67 CB SER A 5 -10.166 2.278 0.240 1.00 0.00 C ATOM 68 OG SER A 5 -9.129 1.779 -0.588 1.00 0.00 O ATOM 0 H SER A 5 -9.774 -0.289 0.377 1.00 0.00 H new ATOM 0 HA SER A 5 -11.905 1.557 1.269 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.625 3.148 -0.230 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.749 2.612 1.190 1.00 0.00 H new ATOM 0 HG SER A 5 -8.646 2.528 -0.995 1.00 0.00 H new ATOM 74 N ILE A 6 -12.835 1.929 -1.176 1.00 0.00 N ATOM 75 CA ILE A 6 -13.615 1.821 -2.397 1.00 0.00 C ATOM 76 C ILE A 6 -12.675 1.734 -3.595 1.00 0.00 C ATOM 77 O ILE A 6 -11.855 2.626 -3.809 1.00 0.00 O ATOM 78 CB ILE A 6 -14.591 3.010 -2.588 1.00 0.00 C ATOM 79 CG1 ILE A 6 -15.689 3.012 -1.509 1.00 0.00 C ATOM 80 CG2 ILE A 6 -15.224 2.958 -3.973 1.00 0.00 C ATOM 81 CD1 ILE A 6 -15.233 3.481 -0.142 1.00 0.00 C ATOM 0 H ILE A 6 -12.957 2.808 -0.672 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.219 0.917 -2.318 1.00 0.00 H new ATOM 0 HB ILE A 6 -14.016 3.931 -2.490 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -16.507 3.651 -1.843 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -16.090 2.003 -1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.907 3.799 -4.093 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.444 3.013 -4.732 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.775 2.024 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -16.073 3.449 0.552 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.438 2.829 0.220 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.860 4.503 -0.214 1.00 0.00 H new ATOM 93 N ALA A 7 -12.789 0.637 -4.344 1.00 0.00 N ATOM 94 CA ALA A 7 -11.937 0.376 -5.503 1.00 0.00 C ATOM 95 C ALA A 7 -10.483 0.172 -5.089 1.00 0.00 C ATOM 96 O ALA A 7 -9.571 0.391 -5.886 1.00 0.00 O ATOM 97 CB ALA A 7 -12.060 1.491 -6.529 1.00 0.00 C ATOM 0 H ALA A 7 -13.475 -0.096 -4.164 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.281 -0.549 -5.966 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.417 1.274 -7.382 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.095 1.564 -6.864 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.757 2.436 -6.078 1.00 0.00 H new ATOM 103 N CYS A 8 -10.303 -0.258 -3.836 1.00 0.00 N ATOM 104 CA CYS A 8 -8.987 -0.542 -3.235 1.00 0.00 C ATOM 105 C CYS A 8 -8.062 0.678 -3.266 1.00 0.00 C ATOM 106 O CYS A 8 -8.416 1.743 -3.774 1.00 0.00 O ATOM 107 CB CYS A 8 -8.304 -1.732 -3.929 1.00 0.00 C ATOM 108 SG CYS A 8 -7.389 -1.314 -5.448 1.00 0.00 S ATOM 0 H CYS A 8 -11.080 -0.423 -3.196 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.172 -0.798 -2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.615 -2.198 -3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.063 -2.476 -4.173 1.00 0.00 H new ATOM 113 N ILE A 9 -6.887 0.520 -2.679 1.00 0.00 N ATOM 114 CA ILE A 9 -5.864 1.544 -2.720 1.00 0.00 C ATOM 115 C ILE A 9 -4.988 1.347 -3.949 1.00 0.00 C ATOM 116 O ILE A 9 -4.671 0.217 -4.323 1.00 0.00 O ATOM 117 CB ILE A 9 -5.002 1.513 -1.440 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.894 1.705 -0.206 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.915 2.578 -1.495 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.129 1.927 1.080 1.00 0.00 C ATOM 0 H ILE A 9 -6.619 -0.319 -2.164 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.350 2.518 -2.777 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.512 0.542 -1.369 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.553 2.557 -0.376 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.530 0.828 -0.091 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.320 2.538 -0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.272 2.397 -2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.374 3.562 -1.585 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.831 2.054 1.904 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.490 1.066 1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.513 2.822 0.987 1.00 0.00 H new ATOM 132 N GLN A 10 -4.621 2.451 -4.583 1.00 0.00 N ATOM 133 CA GLN A 10 -3.853 2.416 -5.816 1.00 0.00 C ATOM 134 C GLN A 10 -2.362 2.240 -5.554 1.00 0.00 C ATOM 135 O GLN A 10 -1.877 2.447 -4.439 1.00 0.00 O ATOM 136 CB GLN A 10 -4.094 3.697 -6.618 1.00 0.00 C ATOM 137 CG GLN A 10 -5.537 3.870 -7.059 1.00 0.00 C ATOM 138 CD GLN A 10 -6.034 2.731 -7.936 1.00 0.00 C ATOM 139 OE1 GLN A 10 -7.217 2.391 -7.908 1.00 0.00 O ATOM 140 NE2 GLN A 10 -5.146 2.140 -8.726 1.00 0.00 N ATOM 0 H GLN A 10 -4.846 3.391 -4.258 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.191 1.553 -6.390 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.801 4.556 -6.014 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.451 3.692 -7.498 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.173 3.946 -6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.634 4.809 -7.604 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.174 2.449 -8.722 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.436 1.377 -9.337 1.00 0.00 H new ATOM 149 N LYS A 11 -1.653 1.852 -6.604 1.00 0.00 N ATOM 150 CA LYS A 11 -0.217 1.636 -6.556 1.00 0.00 C ATOM 151 C LYS A 11 0.522 2.919 -6.184 1.00 0.00 C ATOM 152 O LYS A 11 0.213 3.996 -6.700 1.00 0.00 O ATOM 153 CB LYS A 11 0.251 1.124 -7.920 1.00 0.00 C ATOM 154 CG LYS A 11 1.744 0.869 -8.017 1.00 0.00 C ATOM 155 CD LYS A 11 2.119 0.224 -9.342 1.00 0.00 C ATOM 156 CE LYS A 11 1.870 1.146 -10.526 1.00 0.00 C ATOM 157 NZ LYS A 11 2.777 2.322 -10.518 1.00 0.00 N ATOM 0 H LYS A 11 -2.064 1.677 -7.521 1.00 0.00 H new ATOM 0 HA LYS A 11 0.007 0.897 -5.787 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.279 0.199 -8.148 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.031 1.849 -8.683 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.282 1.810 -7.905 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.057 0.223 -7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.171 -0.059 -9.320 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.545 -0.693 -9.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.007 0.590 -11.453 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.835 1.487 -10.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.681 2.841 -11.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.526 2.948 -9.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.760 2.001 -10.408 1.00 0.00 H new ATOM 171 N GLY A 12 1.489 2.801 -5.282 1.00 0.00 N ATOM 172 CA GLY A 12 2.274 3.950 -4.874 1.00 0.00 C ATOM 173 C GLY A 12 1.626 4.742 -3.753 1.00 0.00 C ATOM 174 O GLY A 12 2.194 5.721 -3.270 1.00 0.00 O ATOM 0 H GLY A 12 1.744 1.926 -4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.260 3.614 -4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.425 4.604 -5.733 1.00 0.00 H new ATOM 178 N LEU A 13 0.439 4.326 -3.335 1.00 0.00 N ATOM 179 CA LEU A 13 -0.266 5.012 -2.264 1.00 0.00 C ATOM 180 C LEU A 13 -0.104 4.252 -0.951 1.00 0.00 C ATOM 181 O LEU A 13 0.126 3.039 -0.959 1.00 0.00 O ATOM 182 CB LEU A 13 -1.750 5.172 -2.611 1.00 0.00 C ATOM 183 CG LEU A 13 -2.050 6.054 -3.829 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.545 6.318 -3.948 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.285 7.367 -3.748 1.00 0.00 C ATOM 0 H LEU A 13 -0.054 3.520 -3.720 1.00 0.00 H new ATOM 0 HA LEU A 13 0.167 6.005 -2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.173 4.183 -2.787 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.265 5.590 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.722 5.520 -4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.735 6.946 -4.819 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.074 5.372 -4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.897 6.826 -3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.514 7.976 -4.623 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.578 7.904 -2.846 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.215 7.163 -3.718 1.00 0.00 H new ATOM 197 N PRO A 14 -0.198 4.962 0.191 1.00 0.00 N ATOM 198 CA PRO A 14 -0.023 4.367 1.523 1.00 0.00 C ATOM 199 C PRO A 14 -1.027 3.259 1.823 1.00 0.00 C ATOM 200 O PRO A 14 -2.221 3.395 1.555 1.00 0.00 O ATOM 201 CB PRO A 14 -0.240 5.542 2.486 1.00 0.00 C ATOM 202 CG PRO A 14 -0.015 6.764 1.667 1.00 0.00 C ATOM 203 CD PRO A 14 -0.464 6.413 0.275 1.00 0.00 C ATOM 0 HA PRO A 14 0.955 3.894 1.611 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.247 5.528 2.904 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.454 5.497 3.325 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.582 7.608 2.060 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.036 7.054 1.678 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.520 6.638 0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.092 6.969 -0.480 1.00 0.00 H new ATOM 211 N CYS A 15 -0.525 2.169 2.380 1.00 0.00 N ATOM 212 CA CYS A 15 -1.354 1.046 2.797 1.00 0.00 C ATOM 213 C CYS A 15 -0.830 0.486 4.113 1.00 0.00 C ATOM 214 O CYS A 15 0.318 0.732 4.479 1.00 0.00 O ATOM 215 CB CYS A 15 -1.356 -0.045 1.719 1.00 0.00 C ATOM 216 SG CYS A 15 0.296 -0.468 1.063 1.00 0.00 S ATOM 0 H CYS A 15 0.471 2.036 2.557 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.378 1.392 2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.810 -0.946 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.988 0.280 0.893 1.00 0.00 H new ATOM 221 N MET A 16 -1.676 -0.229 4.841 1.00 0.00 N ATOM 222 CA MET A 16 -1.254 -0.845 6.094 1.00 0.00 C ATOM 223 C MET A 16 -1.322 -2.364 5.992 1.00 0.00 C ATOM 224 O MET A 16 -0.578 -3.076 6.670 1.00 0.00 O ATOM 225 CB MET A 16 -2.097 -0.352 7.284 1.00 0.00 C ATOM 226 CG MET A 16 -1.906 1.127 7.631 1.00 0.00 C ATOM 227 SD MET A 16 -2.666 2.241 6.428 1.00 0.00 S ATOM 228 CE MET A 16 -2.160 3.830 7.081 1.00 0.00 C ATOM 0 H MET A 16 -2.650 -0.397 4.590 1.00 0.00 H new ATOM 0 HA MET A 16 -0.221 -0.547 6.273 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.150 -0.527 7.064 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.851 -0.952 8.160 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.331 1.321 8.616 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.840 1.344 7.696 1.00 0.00 H new ATOM 0 HE1 MET A 16 -2.552 4.625 6.447 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.548 3.948 8.093 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.072 3.885 7.101 1.00 0.00 H new ATOM 238 N GLU A 17 -2.200 -2.858 5.133 1.00 0.00 N ATOM 239 CA GLU A 17 -2.331 -4.289 4.904 1.00 0.00 C ATOM 240 C GLU A 17 -2.170 -4.589 3.413 1.00 0.00 C ATOM 241 O GLU A 17 -2.399 -3.721 2.574 1.00 0.00 O ATOM 242 CB GLU A 17 -3.690 -4.790 5.434 1.00 0.00 C ATOM 243 CG GLU A 17 -3.941 -6.284 5.252 1.00 0.00 C ATOM 244 CD GLU A 17 -2.866 -7.151 5.878 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.811 -7.354 5.237 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.071 -7.641 7.006 1.00 0.00 O ATOM 0 H GLU A 17 -2.837 -2.285 4.579 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.547 -4.818 5.446 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.759 -4.552 6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.485 -4.239 4.931 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.906 -6.540 5.690 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.005 -6.508 4.187 1.00 0.00 H new ATOM 253 N HIS A 18 -1.750 -5.802 3.087 1.00 0.00 N ATOM 254 CA HIS A 18 -1.564 -6.205 1.696 1.00 0.00 C ATOM 255 C HIS A 18 -2.867 -6.085 0.911 1.00 0.00 C ATOM 256 O HIS A 18 -2.889 -5.550 -0.199 1.00 0.00 O ATOM 257 CB HIS A 18 -1.037 -7.642 1.612 1.00 0.00 C ATOM 258 CG HIS A 18 0.428 -7.767 1.885 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.341 -8.127 0.918 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.142 -7.569 3.016 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.552 -8.138 1.442 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.457 -7.804 2.713 1.00 0.00 N ATOM 0 H HIS A 18 -1.530 -6.529 3.768 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.829 -5.533 1.254 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.583 -8.261 2.324 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.247 -8.038 0.618 1.00 0.00 H new ATOM 0 HD1 HIS A 18 1.116 -8.350 -0.052 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.749 -7.279 3.979 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.465 -8.380 0.918 1.00 0.00 H new ATOM 271 N SER A 19 -3.947 -6.549 1.525 1.00 0.00 N ATOM 272 CA SER A 19 -5.260 -6.575 0.894 1.00 0.00 C ATOM 273 C SER A 19 -5.799 -5.170 0.607 1.00 0.00 C ATOM 274 O SER A 19 -6.755 -5.015 -0.154 1.00 0.00 O ATOM 275 CB SER A 19 -6.228 -7.345 1.787 1.00 0.00 C ATOM 276 OG SER A 19 -5.714 -8.632 2.094 1.00 0.00 O ATOM 0 H SER A 19 -3.938 -6.918 2.476 1.00 0.00 H new ATOM 0 HA SER A 19 -5.161 -7.074 -0.070 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.402 -6.788 2.708 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.192 -7.443 1.287 1.00 0.00 H new ATOM 0 HG SER A 19 -6.348 -9.109 2.669 1.00 0.00 H new ATOM 282 N ASP A 20 -5.192 -4.150 1.213 1.00 0.00 N ATOM 283 CA ASP A 20 -5.630 -2.767 1.009 1.00 0.00 C ATOM 284 C ASP A 20 -5.546 -2.389 -0.464 1.00 0.00 C ATOM 285 O ASP A 20 -6.383 -1.649 -0.983 1.00 0.00 O ATOM 286 CB ASP A 20 -4.772 -1.780 1.811 1.00 0.00 C ATOM 287 CG ASP A 20 -4.892 -1.933 3.316 1.00 0.00 C ATOM 288 OD1 ASP A 20 -5.600 -2.848 3.777 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.265 -1.131 4.047 1.00 0.00 O ATOM 0 H ASP A 20 -4.399 -4.253 1.846 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.662 -2.708 1.354 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.728 -1.909 1.526 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.055 -0.764 1.537 1.00 0.00 H new ATOM 294 N CYS A 21 -4.539 -2.916 -1.135 1.00 0.00 N ATOM 295 CA CYS A 21 -4.281 -2.575 -2.523 1.00 0.00 C ATOM 296 C CYS A 21 -4.704 -3.720 -3.433 1.00 0.00 C ATOM 297 O CYS A 21 -4.574 -4.888 -3.073 1.00 0.00 O ATOM 298 CB CYS A 21 -2.789 -2.281 -2.710 1.00 0.00 C ATOM 299 SG CYS A 21 -2.347 -1.673 -4.370 1.00 0.00 S ATOM 0 H CYS A 21 -3.881 -3.587 -0.738 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.859 -1.689 -2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.481 -1.541 -1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.223 -3.190 -2.506 1.00 0.00 H new ATOM 304 N CYS A 22 -5.218 -3.370 -4.612 1.00 0.00 N ATOM 305 CA CYS A 22 -5.613 -4.360 -5.619 1.00 0.00 C ATOM 306 C CYS A 22 -4.439 -5.247 -6.023 1.00 0.00 C ATOM 307 O CYS A 22 -4.629 -6.340 -6.553 1.00 0.00 O ATOM 308 CB CYS A 22 -6.160 -3.681 -6.876 1.00 0.00 C ATOM 309 SG CYS A 22 -7.780 -2.878 -6.669 1.00 0.00 S ATOM 0 H CYS A 22 -5.372 -2.403 -4.896 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.390 -4.973 -5.163 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.440 -2.934 -7.210 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.238 -4.425 -7.669 1.00 0.00 H new ATOM 314 N ARG A 23 -3.228 -4.759 -5.791 1.00 0.00 N ATOM 315 CA ARG A 23 -2.023 -5.495 -6.146 1.00 0.00 C ATOM 316 C ARG A 23 -1.648 -6.487 -5.048 1.00 0.00 C ATOM 317 O ARG A 23 -0.786 -7.343 -5.240 1.00 0.00 O ATOM 318 CB ARG A 23 -0.881 -4.512 -6.425 1.00 0.00 C ATOM 319 CG ARG A 23 -1.175 -3.598 -7.610 1.00 0.00 C ATOM 320 CD ARG A 23 -0.147 -2.481 -7.769 1.00 0.00 C ATOM 321 NE ARG A 23 1.203 -2.981 -8.014 1.00 0.00 N ATOM 322 CZ ARG A 23 1.728 -3.153 -9.225 1.00 0.00 C ATOM 323 NH1 ARG A 23 0.992 -2.956 -10.314 1.00 0.00 N ATOM 324 NH2 ARG A 23 2.997 -3.519 -9.342 1.00 0.00 N ATOM 0 H ARG A 23 -3.054 -3.853 -5.357 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.212 -6.071 -7.052 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.703 -3.905 -5.537 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.035 -5.070 -6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.202 -4.193 -8.523 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.165 -3.159 -7.487 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.445 -1.835 -8.595 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.144 -1.867 -6.869 1.00 0.00 H new ATOM 0 HE ARG A 23 1.780 -3.213 -7.206 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.017 -2.671 -10.226 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.402 -3.090 -11.238 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.564 -3.667 -8.507 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.406 -3.653 -10.267 1.00 0.00 H new ATOM 338 N GLY A 24 -2.311 -6.366 -3.899 1.00 0.00 N ATOM 339 CA GLY A 24 -2.143 -7.321 -2.818 1.00 0.00 C ATOM 340 C GLY A 24 -0.762 -7.308 -2.188 1.00 0.00 C ATOM 341 O GLY A 24 -0.403 -8.228 -1.453 1.00 0.00 O ATOM 0 H GLY A 24 -2.969 -5.613 -3.698 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.884 -7.114 -2.046 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.348 -8.322 -3.197 1.00 0.00 H new ATOM 345 N VAL A 25 0.015 -6.272 -2.451 1.00 0.00 N ATOM 346 CA VAL A 25 1.362 -6.197 -1.914 1.00 0.00 C ATOM 347 C VAL A 25 1.655 -4.815 -1.332 1.00 0.00 C ATOM 348 O VAL A 25 1.647 -3.805 -2.034 1.00 0.00 O ATOM 349 CB VAL A 25 2.415 -6.589 -2.979 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.221 -5.804 -4.266 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.827 -6.418 -2.438 1.00 0.00 C ATOM 0 H VAL A 25 -0.260 -5.477 -3.028 1.00 0.00 H new ATOM 0 HA VAL A 25 1.429 -6.918 -1.100 1.00 0.00 H new ATOM 0 HB VAL A 25 2.271 -7.644 -3.214 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.977 -6.103 -4.992 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.229 -6.007 -4.670 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.318 -4.738 -4.060 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.547 -6.700 -3.206 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.985 -5.377 -2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.961 -7.054 -1.563 1.00 0.00 H new ATOM 361 N CYS A 26 1.876 -4.786 -0.027 1.00 0.00 N ATOM 362 CA CYS A 26 2.179 -3.552 0.677 1.00 0.00 C ATOM 363 C CYS A 26 3.572 -3.638 1.295 1.00 0.00 C ATOM 364 O CYS A 26 3.842 -4.538 2.093 1.00 0.00 O ATOM 365 CB CYS A 26 1.124 -3.302 1.764 1.00 0.00 C ATOM 366 SG CYS A 26 1.160 -1.632 2.487 1.00 0.00 S ATOM 0 H CYS A 26 1.850 -5.613 0.570 1.00 0.00 H new ATOM 0 HA CYS A 26 2.160 -2.720 -0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.136 -3.478 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.263 -4.032 2.562 1.00 0.00 H new ATOM 371 N GLU A 27 4.458 -2.733 0.903 1.00 0.00 N ATOM 372 CA GLU A 27 5.796 -2.669 1.480 1.00 0.00 C ATOM 373 C GLU A 27 6.158 -1.219 1.763 1.00 0.00 C ATOM 374 O GLU A 27 5.892 -0.337 0.942 1.00 0.00 O ATOM 375 CB GLU A 27 6.835 -3.305 0.549 1.00 0.00 C ATOM 376 CG GLU A 27 6.690 -4.816 0.407 1.00 0.00 C ATOM 377 CD GLU A 27 7.777 -5.433 -0.447 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.843 -5.785 0.095 1.00 0.00 O ATOM 379 OE2 GLU A 27 7.573 -5.574 -1.669 1.00 0.00 O ATOM 0 H GLU A 27 4.275 -2.031 0.186 1.00 0.00 H new ATOM 0 HA GLU A 27 5.798 -3.234 2.412 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.754 -2.847 -0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.833 -3.079 0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.709 -5.273 1.397 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.718 -5.043 -0.030 1.00 0.00 H new ATOM 386 N ALA A 28 6.745 -0.981 2.935 1.00 0.00 N ATOM 387 CA ALA A 28 7.053 0.367 3.405 1.00 0.00 C ATOM 388 C ALA A 28 5.778 1.183 3.558 1.00 0.00 C ATOM 389 O ALA A 28 5.795 2.410 3.476 1.00 0.00 O ATOM 390 CB ALA A 28 8.035 1.063 2.472 1.00 0.00 C ATOM 0 H ALA A 28 7.020 -1.718 3.585 1.00 0.00 H new ATOM 0 HA ALA A 28 7.527 0.285 4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.246 2.065 2.847 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.961 0.490 2.426 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.602 1.133 1.474 1.00 0.00 H new ATOM 396 N LEU A 29 4.678 0.474 3.792 1.00 0.00 N ATOM 397 CA LEU A 29 3.350 1.073 3.910 1.00 0.00 C ATOM 398 C LEU A 29 2.936 1.775 2.619 1.00 0.00 C ATOM 399 O LEU A 29 2.167 2.734 2.638 1.00 0.00 O ATOM 400 CB LEU A 29 3.285 2.040 5.097 1.00 0.00 C ATOM 401 CG LEU A 29 3.575 1.412 6.463 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.342 2.417 7.580 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.719 0.173 6.674 1.00 0.00 C ATOM 0 H LEU A 29 4.682 -0.540 3.906 1.00 0.00 H new ATOM 0 HA LEU A 29 2.643 0.263 4.090 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.997 2.848 4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.293 2.490 5.125 1.00 0.00 H new ATOM 0 HG LEU A 29 4.624 1.115 6.485 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.554 1.949 8.541 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.000 3.275 7.441 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.304 2.749 7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.939 -0.259 7.650 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.665 0.447 6.628 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.939 -0.558 5.896 1.00 0.00 H new ATOM 415 N PHE A 30 3.459 1.292 1.501 1.00 0.00 N ATOM 416 CA PHE A 30 3.046 1.756 0.186 1.00 0.00 C ATOM 417 C PHE A 30 2.800 0.558 -0.717 1.00 0.00 C ATOM 418 O PHE A 30 3.538 -0.429 -0.665 1.00 0.00 O ATOM 419 CB PHE A 30 4.112 2.657 -0.446 1.00 0.00 C ATOM 420 CG PHE A 30 4.215 4.024 0.167 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.368 5.041 -0.239 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.165 4.295 1.138 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.466 6.303 0.308 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.267 5.557 1.691 1.00 0.00 C ATOM 425 CZ PHE A 30 4.416 6.562 1.276 1.00 0.00 C ATOM 0 H PHE A 30 4.179 0.570 1.481 1.00 0.00 H new ATOM 0 HA PHE A 30 2.131 2.337 0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.080 2.163 -0.367 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.895 2.765 -1.509 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.621 4.843 -0.994 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.833 3.512 1.466 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.801 7.088 -0.020 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.012 5.757 2.447 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.493 7.549 1.708 1.00 0.00 H new ATOM 435 N CYS A 31 1.751 0.630 -1.524 1.00 0.00 N ATOM 436 CA CYS A 31 1.440 -0.456 -2.438 1.00 0.00 C ATOM 437 C CYS A 31 2.512 -0.560 -3.511 1.00 0.00 C ATOM 438 O CYS A 31 2.759 0.395 -4.250 1.00 0.00 O ATOM 439 CB CYS A 31 0.064 -0.276 -3.089 1.00 0.00 C ATOM 440 SG CYS A 31 -0.321 -1.560 -4.332 1.00 0.00 S ATOM 0 H CYS A 31 1.108 1.421 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 31 1.415 -1.378 -1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.702 -0.290 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.020 0.704 -3.564 1.00 0.00 H new ATOM 445 N GLN A 32 3.162 -1.713 -3.560 1.00 0.00 N ATOM 446 CA GLN A 32 4.199 -1.978 -4.542 1.00 0.00 C ATOM 447 C GLN A 32 3.601 -2.146 -5.928 1.00 0.00 C ATOM 448 O GLN A 32 3.036 -3.225 -6.201 1.00 0.00 O ATOM 449 CB GLN A 32 4.977 -3.235 -4.164 1.00 0.00 C ATOM 450 CG GLN A 32 5.839 -3.070 -2.926 1.00 0.00 C ATOM 451 CD GLN A 32 7.039 -2.171 -3.157 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.502 -1.489 -2.245 1.00 0.00 O ATOM 453 NE2 GLN A 32 7.559 -2.168 -4.376 1.00 0.00 N ATOM 454 OXT GLN A 32 3.713 -1.209 -6.741 1.00 0.00 O ATOM 0 H GLN A 32 2.985 -2.488 -2.921 1.00 0.00 H new ATOM 0 HA GLN A 32 4.877 -1.125 -4.555 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.274 -4.051 -4.000 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.611 -3.525 -5.002 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.233 -2.658 -2.120 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.184 -4.050 -2.596 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.147 -2.747 -5.108 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.371 -1.586 -4.583 1.00 0.00 H new TER 463 GLN A 32