USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 275 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 HIS : no HE2:sc= -1.99 K(o=-2,f=-3.5!) USER MOD Single : A 14 ASN : amide:sc= -5.56! C(o=-5.6!,f=-5.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -159:sc= -0.167 (180deg=-0.816) USER MOD Single : A 37 HIS : no HD1:sc= -0.528 K(o=-0.53,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 9.121 5.344 1.166 1.00 0.00 N ATOM 46 CA ALA A 5 9.617 4.053 1.718 1.00 0.00 C ATOM 47 C ALA A 5 8.621 2.937 1.395 1.00 0.00 C ATOM 48 O ALA A 5 8.940 1.766 1.471 1.00 0.00 O ATOM 49 CB ALA A 5 9.772 4.173 3.235 1.00 0.00 C ATOM 0 HA ALA A 5 10.582 3.817 1.270 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.135 3.228 3.640 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.485 4.965 3.466 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.807 4.412 3.682 1.00 0.00 H new ATOM 55 N ILE A 6 7.414 3.285 1.033 1.00 0.00 N ATOM 56 CA ILE A 6 6.404 2.237 0.706 1.00 0.00 C ATOM 57 C ILE A 6 6.794 1.561 -0.605 1.00 0.00 C ATOM 58 O ILE A 6 6.553 0.387 -0.803 1.00 0.00 O ATOM 59 CB ILE A 6 5.009 2.866 0.592 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.971 1.756 0.389 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.962 3.847 -0.590 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.563 2.356 0.421 1.00 0.00 C ATOM 0 H ILE A 6 7.085 4.247 0.950 1.00 0.00 H new ATOM 0 HA ILE A 6 6.378 1.492 1.501 1.00 0.00 H new ATOM 0 HB ILE A 6 4.786 3.414 1.507 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.142 1.255 -0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.073 1.002 1.169 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.967 4.286 -0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.697 4.637 -0.437 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.189 3.315 -1.514 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.827 1.565 0.276 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.394 2.837 1.384 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.464 3.094 -0.375 1.00 0.00 H new ATOM 74 N ARG A 7 7.421 2.284 -1.499 1.00 0.00 N ATOM 75 CA ARG A 7 7.850 1.661 -2.785 1.00 0.00 C ATOM 76 C ARG A 7 8.712 0.445 -2.449 1.00 0.00 C ATOM 77 O ARG A 7 8.703 -0.557 -3.136 1.00 0.00 O ATOM 78 CB ARG A 7 8.669 2.665 -3.599 1.00 0.00 C ATOM 79 CG ARG A 7 7.820 3.905 -3.886 1.00 0.00 C ATOM 80 CD ARG A 7 8.677 4.959 -4.588 1.00 0.00 C ATOM 81 NE ARG A 7 9.289 4.362 -5.813 1.00 0.00 N ATOM 82 CZ ARG A 7 9.834 5.129 -6.723 1.00 0.00 C ATOM 83 NH1 ARG A 7 9.849 6.426 -6.567 1.00 0.00 N ATOM 84 NH2 ARG A 7 10.365 4.596 -7.790 1.00 0.00 N ATOM 0 H ARG A 7 7.652 3.272 -1.394 1.00 0.00 H new ATOM 0 HA ARG A 7 6.982 1.364 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.568 2.946 -3.051 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.995 2.210 -4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.968 3.639 -4.511 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.419 4.308 -2.956 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.066 5.821 -4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.457 5.317 -3.916 1.00 0.00 H new ATOM 0 HE ARG A 7 9.282 3.350 -5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.435 6.844 -5.734 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.275 7.020 -7.278 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.355 3.584 -7.913 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.790 5.192 -8.500 1.00 0.00 H new ATOM 98 N ARG A 8 9.439 0.535 -1.369 1.00 0.00 N ATOM 99 CA ARG A 8 10.294 -0.608 -0.940 1.00 0.00 C ATOM 100 C ARG A 8 9.393 -1.749 -0.449 1.00 0.00 C ATOM 101 O ARG A 8 9.348 -2.801 -1.039 1.00 0.00 O ATOM 102 CB ARG A 8 11.217 -0.155 0.197 1.00 0.00 C ATOM 103 CG ARG A 8 12.218 -1.267 0.522 1.00 0.00 C ATOM 104 CD ARG A 8 13.172 -0.791 1.620 1.00 0.00 C ATOM 105 NE ARG A 8 12.399 -0.554 2.877 1.00 0.00 N ATOM 106 CZ ARG A 8 13.020 -0.416 4.021 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.323 -0.483 4.073 1.00 0.00 N ATOM 108 NH2 ARG A 8 12.334 -0.209 5.111 1.00 0.00 N ATOM 0 H ARG A 8 9.478 1.354 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 8 10.899 -0.953 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.748 0.752 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.628 0.088 1.082 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.689 -2.163 0.848 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.781 -1.537 -0.372 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.948 -1.537 1.792 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.674 0.126 1.310 1.00 0.00 H new ATOM 0 HE ARG A 8 11.381 -0.499 2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.860 -0.643 3.221 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.804 -0.375 4.966 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.316 -0.155 5.071 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.815 -0.101 6.004 1.00 0.00 H new ATOM 122 N LEU A 9 8.677 -1.543 0.629 1.00 0.00 N ATOM 123 CA LEU A 9 7.770 -2.606 1.178 1.00 0.00 C ATOM 124 C LEU A 9 6.934 -3.240 0.049 1.00 0.00 C ATOM 125 O LEU A 9 6.931 -4.441 -0.129 1.00 0.00 O ATOM 126 CB LEU A 9 6.833 -1.943 2.240 1.00 0.00 C ATOM 127 CG LEU A 9 6.530 -2.908 3.425 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.610 -2.805 4.517 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.151 -2.595 4.044 1.00 0.00 C ATOM 0 H LEU A 9 8.681 -0.673 1.161 1.00 0.00 H new ATOM 0 HA LEU A 9 8.361 -3.398 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.300 -1.035 2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.898 -1.645 1.765 1.00 0.00 H new ATOM 0 HG LEU A 9 6.527 -3.922 3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.371 -3.490 5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.580 -3.067 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.644 -1.785 4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.959 -3.280 4.870 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.142 -1.570 4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.377 -2.714 3.286 1.00 0.00 H new ATOM 141 N LEU A 10 6.216 -2.444 -0.701 1.00 0.00 N ATOM 142 CA LEU A 10 5.374 -3.008 -1.802 1.00 0.00 C ATOM 143 C LEU A 10 6.227 -3.948 -2.672 1.00 0.00 C ATOM 144 O LEU A 10 5.880 -5.089 -2.898 1.00 0.00 O ATOM 145 CB LEU A 10 4.810 -1.837 -2.648 1.00 0.00 C ATOM 146 CG LEU A 10 3.486 -2.216 -3.369 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.641 -3.545 -4.124 1.00 0.00 C ATOM 148 CD2 LEU A 10 2.309 -2.316 -2.369 1.00 0.00 C ATOM 0 H LEU A 10 6.175 -1.430 -0.600 1.00 0.00 H new ATOM 0 HA LEU A 10 4.544 -3.582 -1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.636 -0.976 -2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.551 -1.536 -3.388 1.00 0.00 H new ATOM 0 HG LEU A 10 3.264 -1.424 -4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.703 -3.792 -4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.433 -3.451 -4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.897 -4.336 -3.419 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.398 -2.582 -2.905 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.529 -3.081 -1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.170 -1.355 -1.873 1.00 0.00 H new ATOM 160 N ALA A 11 7.344 -3.473 -3.156 1.00 0.00 N ATOM 161 CA ALA A 11 8.217 -4.333 -4.006 1.00 0.00 C ATOM 162 C ALA A 11 8.943 -5.362 -3.139 1.00 0.00 C ATOM 163 O ALA A 11 9.395 -6.381 -3.626 1.00 0.00 O ATOM 164 CB ALA A 11 9.246 -3.457 -4.725 1.00 0.00 C ATOM 0 H ALA A 11 7.689 -2.526 -2.999 1.00 0.00 H new ATOM 0 HA ALA A 11 7.601 -4.855 -4.738 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.886 -4.083 -5.347 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.730 -2.730 -5.352 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.856 -2.934 -3.989 1.00 0.00 H new ATOM 170 N GLU A 12 9.062 -5.116 -1.861 1.00 0.00 N ATOM 171 CA GLU A 12 9.762 -6.096 -0.988 1.00 0.00 C ATOM 172 C GLU A 12 8.941 -7.394 -0.967 1.00 0.00 C ATOM 173 O GLU A 12 9.360 -8.414 -1.476 1.00 0.00 O ATOM 174 CB GLU A 12 9.890 -5.548 0.443 1.00 0.00 C ATOM 175 CG GLU A 12 10.887 -6.412 1.244 1.00 0.00 C ATOM 176 CD GLU A 12 12.315 -6.151 0.755 1.00 0.00 C ATOM 177 OE1 GLU A 12 12.726 -5.003 0.776 1.00 0.00 O ATOM 178 OE2 GLU A 12 12.970 -7.105 0.369 1.00 0.00 O ATOM 0 H GLU A 12 8.707 -4.284 -1.389 1.00 0.00 H new ATOM 0 HA GLU A 12 10.764 -6.281 -1.376 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.230 -4.513 0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.916 -5.551 0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.809 -6.181 2.306 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.641 -7.468 1.128 1.00 0.00 H new ATOM 185 N HIS A 13 7.766 -7.358 -0.373 1.00 0.00 N ATOM 186 CA HIS A 13 6.917 -8.577 -0.312 1.00 0.00 C ATOM 187 C HIS A 13 6.605 -9.102 -1.729 1.00 0.00 C ATOM 188 O HIS A 13 6.516 -10.294 -1.933 1.00 0.00 O ATOM 189 CB HIS A 13 5.635 -8.210 0.420 1.00 0.00 C ATOM 190 CG HIS A 13 5.995 -7.571 1.732 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.678 -8.251 2.732 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.791 -6.306 2.218 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.854 -7.390 3.754 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.330 -6.202 3.493 1.00 0.00 N ATOM 0 H HIS A 13 7.366 -6.531 0.070 1.00 0.00 H new ATOM 0 HA HIS A 13 7.441 -9.374 0.216 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.039 -7.525 -0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.027 -9.099 0.587 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.989 -9.222 2.699 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.287 -5.510 1.689 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.361 -7.639 4.675 1.00 0.00 H new ATOM 202 N ASN A 14 6.460 -8.225 -2.701 1.00 0.00 N ATOM 203 CA ASN A 14 6.184 -8.651 -4.118 1.00 0.00 C ATOM 204 C ASN A 14 4.710 -9.057 -4.325 1.00 0.00 C ATOM 205 O ASN A 14 4.401 -10.219 -4.509 1.00 0.00 O ATOM 206 CB ASN A 14 7.119 -9.814 -4.533 1.00 0.00 C ATOM 207 CG ASN A 14 8.502 -9.606 -3.910 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.232 -8.719 -4.304 1.00 0.00 O ATOM 209 ND2 ASN A 14 8.894 -10.395 -2.948 1.00 0.00 N ATOM 0 H ASN A 14 6.522 -7.215 -2.570 1.00 0.00 H new ATOM 0 HA ASN A 14 6.383 -7.789 -4.754 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.700 -10.766 -4.205 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.201 -9.859 -5.619 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.814 -10.267 -2.526 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.281 -11.140 -2.617 1.00 0.00 H new ATOM 216 N LEU A 15 3.804 -8.097 -4.340 1.00 0.00 N ATOM 217 CA LEU A 15 2.343 -8.393 -4.587 1.00 0.00 C ATOM 218 C LEU A 15 1.839 -7.426 -5.664 1.00 0.00 C ATOM 219 O LEU A 15 2.041 -6.230 -5.578 1.00 0.00 O ATOM 220 CB LEU A 15 1.520 -8.182 -3.297 1.00 0.00 C ATOM 221 CG LEU A 15 1.707 -9.377 -2.317 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.392 -8.929 -0.883 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.761 -10.539 -2.679 1.00 0.00 C ATOM 0 H LEU A 15 4.016 -7.111 -4.190 1.00 0.00 H new ATOM 0 HA LEU A 15 2.230 -9.429 -4.905 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.829 -7.256 -2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.465 -8.074 -3.548 1.00 0.00 H new ATOM 0 HG LEU A 15 2.741 -9.714 -2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.525 -9.770 -0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.066 -8.121 -0.598 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.362 -8.578 -0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.911 -11.362 -1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.273 -10.198 -2.622 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.975 -10.880 -3.692 1.00 0.00 H new ATOM 235 N ASP A 16 1.181 -7.929 -6.672 1.00 0.00 N ATOM 236 CA ASP A 16 0.663 -7.030 -7.741 1.00 0.00 C ATOM 237 C ASP A 16 -0.298 -6.014 -7.115 1.00 0.00 C ATOM 238 O ASP A 16 -1.405 -6.343 -6.739 1.00 0.00 O ATOM 239 CB ASP A 16 -0.074 -7.861 -8.797 1.00 0.00 C ATOM 240 CG ASP A 16 0.923 -8.771 -9.516 1.00 0.00 C ATOM 241 OD1 ASP A 16 2.016 -8.311 -9.803 1.00 0.00 O ATOM 242 OD2 ASP A 16 0.577 -9.914 -9.767 1.00 0.00 O ATOM 0 H ASP A 16 0.980 -8.921 -6.801 1.00 0.00 H new ATOM 0 HA ASP A 16 1.491 -6.505 -8.217 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.854 -8.459 -8.326 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.566 -7.204 -9.514 1.00 0.00 H new ATOM 247 N ALA A 17 0.131 -4.785 -6.985 1.00 0.00 N ATOM 248 CA ALA A 17 -0.737 -3.733 -6.365 1.00 0.00 C ATOM 249 C ALA A 17 -2.162 -3.775 -6.944 1.00 0.00 C ATOM 250 O ALA A 17 -3.072 -3.174 -6.406 1.00 0.00 O ATOM 251 CB ALA A 17 -0.125 -2.356 -6.637 1.00 0.00 C ATOM 0 H ALA A 17 1.051 -4.461 -7.283 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.796 -3.921 -5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.751 -1.585 -6.189 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.874 -2.310 -6.203 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.062 -2.192 -7.713 1.00 0.00 H new ATOM 257 N SER A 18 -2.368 -4.467 -8.037 1.00 0.00 N ATOM 258 CA SER A 18 -3.734 -4.533 -8.643 1.00 0.00 C ATOM 259 C SER A 18 -4.606 -5.532 -7.876 1.00 0.00 C ATOM 260 O SER A 18 -5.761 -5.725 -8.199 1.00 0.00 O ATOM 261 CB SER A 18 -3.615 -4.984 -10.099 1.00 0.00 C ATOM 262 OG SER A 18 -3.013 -6.271 -10.144 1.00 0.00 O ATOM 0 H SER A 18 -1.648 -4.990 -8.536 1.00 0.00 H new ATOM 0 HA SER A 18 -4.195 -3.547 -8.592 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.600 -5.014 -10.564 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.017 -4.270 -10.665 1.00 0.00 H new ATOM 0 HG SER A 18 -2.937 -6.564 -11.076 1.00 0.00 H new ATOM 268 N ALA A 19 -4.065 -6.170 -6.863 1.00 0.00 N ATOM 269 CA ALA A 19 -4.860 -7.168 -6.064 1.00 0.00 C ATOM 270 C ALA A 19 -5.380 -6.506 -4.795 1.00 0.00 C ATOM 271 O ALA A 19 -5.998 -7.137 -3.960 1.00 0.00 O ATOM 272 CB ALA A 19 -3.959 -8.346 -5.686 1.00 0.00 C ATOM 0 H ALA A 19 -3.102 -6.043 -6.552 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.701 -7.524 -6.660 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.531 -9.071 -5.107 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.582 -8.821 -6.592 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.121 -7.986 -5.089 1.00 0.00 H new ATOM 278 N ILE A 20 -5.134 -5.232 -4.662 1.00 0.00 N ATOM 279 CA ILE A 20 -5.591 -4.453 -3.459 1.00 0.00 C ATOM 280 C ILE A 20 -6.522 -3.328 -3.926 1.00 0.00 C ATOM 281 O ILE A 20 -6.477 -2.907 -5.065 1.00 0.00 O ATOM 282 CB ILE A 20 -4.362 -3.854 -2.749 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.384 -4.976 -2.309 1.00 0.00 C ATOM 284 CG2 ILE A 20 -4.803 -3.045 -1.530 1.00 0.00 C ATOM 285 CD1 ILE A 20 -4.087 -6.045 -1.457 1.00 0.00 C ATOM 0 H ILE A 20 -4.623 -4.679 -5.350 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.123 -5.104 -2.766 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.847 -3.197 -3.449 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.947 -5.444 -3.191 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.563 -4.540 -1.740 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.927 -2.626 -1.035 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.461 -2.237 -1.848 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.336 -3.695 -0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.368 -6.812 -1.170 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.501 -5.582 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.891 -6.500 -2.035 1.00 0.00 H new ATOM 297 N LYS A 21 -7.376 -2.847 -3.052 1.00 0.00 N ATOM 298 CA LYS A 21 -8.331 -1.754 -3.427 1.00 0.00 C ATOM 299 C LYS A 21 -7.738 -0.399 -3.026 1.00 0.00 C ATOM 300 O LYS A 21 -6.563 -0.149 -3.200 1.00 0.00 O ATOM 301 CB LYS A 21 -9.662 -1.980 -2.692 1.00 0.00 C ATOM 302 CG LYS A 21 -10.234 -3.358 -3.058 1.00 0.00 C ATOM 303 CD LYS A 21 -11.419 -3.700 -2.138 1.00 0.00 C ATOM 304 CE LYS A 21 -12.578 -2.711 -2.354 1.00 0.00 C ATOM 305 NZ LYS A 21 -13.830 -3.297 -1.798 1.00 0.00 N ATOM 0 H LYS A 21 -7.453 -3.168 -2.087 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.503 -1.763 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.508 -1.915 -1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.373 -1.199 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.559 -3.361 -4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.459 -4.119 -2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.759 -4.716 -2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.098 -3.670 -1.097 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.358 -1.762 -1.866 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.701 -2.502 -3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.617 -2.633 -1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.040 -4.192 -2.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.708 -3.475 -0.781 1.00 0.00 H new ATOM 319 N GLY A 22 -8.545 0.475 -2.490 1.00 0.00 N ATOM 320 CA GLY A 22 -8.037 1.817 -2.071 1.00 0.00 C ATOM 321 C GLY A 22 -9.043 2.488 -1.167 1.00 0.00 C ATOM 322 O GLY A 22 -9.975 3.135 -1.604 1.00 0.00 O ATOM 0 H GLY A 22 -9.539 0.319 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.084 1.709 -1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.854 2.437 -2.949 1.00 0.00 H new ATOM 326 N THR A 23 -8.855 2.321 0.101 1.00 0.00 N ATOM 327 CA THR A 23 -9.773 2.917 1.094 1.00 0.00 C ATOM 328 C THR A 23 -9.467 4.424 1.274 1.00 0.00 C ATOM 329 O THR A 23 -9.946 5.059 2.193 1.00 0.00 O ATOM 330 CB THR A 23 -9.551 2.128 2.393 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.155 0.849 2.257 1.00 0.00 O ATOM 332 CG2 THR A 23 -10.157 2.835 3.621 1.00 0.00 C ATOM 0 H THR A 23 -8.086 1.784 0.501 1.00 0.00 H new ATOM 0 HA THR A 23 -10.815 2.856 0.780 1.00 0.00 H new ATOM 0 HB THR A 23 -8.476 2.047 2.554 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.019 0.334 3.080 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.973 2.236 4.513 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.696 3.816 3.740 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.231 2.954 3.479 1.00 0.00 H new ATOM 340 N GLY A 24 -8.683 5.011 0.403 1.00 0.00 N ATOM 341 CA GLY A 24 -8.366 6.457 0.542 1.00 0.00 C ATOM 342 C GLY A 24 -9.609 7.300 0.271 1.00 0.00 C ATOM 343 O GLY A 24 -10.408 7.553 1.151 1.00 0.00 O ATOM 0 H GLY A 24 -8.251 4.547 -0.396 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.993 6.660 1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.573 6.731 -0.154 1.00 0.00 H new ATOM 347 N VAL A 25 -9.763 7.761 -0.942 1.00 0.00 N ATOM 348 CA VAL A 25 -10.953 8.631 -1.283 1.00 0.00 C ATOM 349 C VAL A 25 -11.294 8.467 -2.790 1.00 0.00 C ATOM 350 O VAL A 25 -10.481 8.780 -3.636 1.00 0.00 O ATOM 351 CB VAL A 25 -10.553 10.092 -0.927 1.00 0.00 C ATOM 352 CG1 VAL A 25 -9.525 10.651 -1.934 1.00 0.00 C ATOM 353 CG2 VAL A 25 -11.781 11.021 -0.875 1.00 0.00 C ATOM 0 H VAL A 25 -9.125 7.580 -1.717 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.846 8.351 -0.724 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.099 10.061 0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.265 11.673 -1.659 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.628 10.032 -1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.955 10.643 -2.935 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.462 12.032 -0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -12.274 11.027 -1.847 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.477 10.662 -0.117 1.00 0.00 H new ATOM 363 N GLY A 26 -12.471 7.945 -3.160 1.00 0.00 N ATOM 364 CA GLY A 26 -12.767 7.761 -4.615 1.00 0.00 C ATOM 365 C GLY A 26 -12.016 6.524 -5.106 1.00 0.00 C ATOM 366 O GLY A 26 -12.015 6.208 -6.280 1.00 0.00 O ATOM 0 H GLY A 26 -13.210 7.651 -2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.839 7.641 -4.772 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -12.459 8.641 -5.179 1.00 0.00 H new ATOM 370 N GLY A 27 -11.384 5.810 -4.202 1.00 0.00 N ATOM 371 CA GLY A 27 -10.632 4.571 -4.583 1.00 0.00 C ATOM 372 C GLY A 27 -9.146 4.883 -4.787 1.00 0.00 C ATOM 373 O GLY A 27 -8.567 4.527 -5.795 1.00 0.00 O ATOM 0 H GLY A 27 -11.358 6.036 -3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.747 3.816 -3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.050 4.152 -5.498 1.00 0.00 H new ATOM 377 N ARG A 28 -8.517 5.522 -3.824 1.00 0.00 N ATOM 378 CA ARG A 28 -7.054 5.842 -3.928 1.00 0.00 C ATOM 379 C ARG A 28 -6.289 4.859 -3.043 1.00 0.00 C ATOM 380 O ARG A 28 -6.760 4.455 -1.998 1.00 0.00 O ATOM 381 CB ARG A 28 -6.804 7.275 -3.441 1.00 0.00 C ATOM 382 CG ARG A 28 -7.403 8.288 -4.437 1.00 0.00 C ATOM 383 CD ARG A 28 -6.616 8.312 -5.768 1.00 0.00 C ATOM 384 NE ARG A 28 -6.806 9.647 -6.415 1.00 0.00 N ATOM 385 CZ ARG A 28 -6.039 10.017 -7.410 1.00 0.00 C ATOM 386 NH1 ARG A 28 -5.099 9.222 -7.846 1.00 0.00 N ATOM 387 NH2 ARG A 28 -6.215 11.184 -7.966 1.00 0.00 N ATOM 0 H ARG A 28 -8.961 5.838 -2.962 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.721 5.759 -4.963 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.250 7.415 -2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.733 7.449 -3.334 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.444 8.033 -4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.397 9.283 -3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.557 8.129 -5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.967 7.519 -6.428 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.538 10.273 -6.079 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.960 8.310 -7.411 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.504 9.513 -8.621 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.949 11.806 -7.626 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.619 11.475 -8.741 1.00 0.00 H new ATOM 401 N LEU A 29 -5.116 4.455 -3.456 1.00 0.00 N ATOM 402 CA LEU A 29 -4.320 3.477 -2.645 1.00 0.00 C ATOM 403 C LEU A 29 -3.460 4.243 -1.633 1.00 0.00 C ATOM 404 O LEU A 29 -2.640 5.063 -1.999 1.00 0.00 O ATOM 405 CB LEU A 29 -3.441 2.667 -3.614 1.00 0.00 C ATOM 406 CG LEU A 29 -2.922 1.369 -2.961 1.00 0.00 C ATOM 407 CD1 LEU A 29 -2.227 0.519 -4.034 1.00 0.00 C ATOM 408 CD2 LEU A 29 -1.927 1.682 -1.818 1.00 0.00 C ATOM 0 H LEU A 29 -4.671 4.759 -4.322 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.971 2.800 -2.092 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.015 2.421 -4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.596 3.276 -3.935 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.765 0.825 -2.535 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.856 -0.402 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.939 0.276 -4.823 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.393 1.078 -4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.577 0.750 -1.375 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.077 2.236 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.425 2.281 -1.056 1.00 0.00 H new ATOM 420 N THR A 30 -3.653 3.976 -0.356 1.00 0.00 N ATOM 421 CA THR A 30 -2.871 4.669 0.724 1.00 0.00 C ATOM 422 C THR A 30 -2.041 3.628 1.495 1.00 0.00 C ATOM 423 O THR A 30 -2.287 2.441 1.420 1.00 0.00 O ATOM 424 CB THR A 30 -3.861 5.372 1.672 1.00 0.00 C ATOM 425 OG1 THR A 30 -4.947 4.503 1.950 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.409 6.637 1.006 1.00 0.00 C ATOM 0 H THR A 30 -4.331 3.295 -0.013 1.00 0.00 H new ATOM 0 HA THR A 30 -2.195 5.408 0.293 1.00 0.00 H new ATOM 0 HB THR A 30 -3.342 5.634 2.594 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.576 4.949 2.554 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.109 7.130 1.681 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.586 7.314 0.779 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.923 6.369 0.083 1.00 0.00 H new ATOM 434 N ARG A 31 -1.046 4.071 2.218 1.00 0.00 N ATOM 435 CA ARG A 31 -0.172 3.122 2.977 1.00 0.00 C ATOM 436 C ARG A 31 -0.976 2.377 4.060 1.00 0.00 C ATOM 437 O ARG A 31 -0.607 1.301 4.487 1.00 0.00 O ATOM 438 CB ARG A 31 0.956 3.918 3.646 1.00 0.00 C ATOM 439 CG ARG A 31 1.950 2.955 4.330 1.00 0.00 C ATOM 440 CD ARG A 31 3.208 3.722 4.846 1.00 0.00 C ATOM 441 NE ARG A 31 3.503 3.352 6.275 1.00 0.00 N ATOM 442 CZ ARG A 31 2.621 3.514 7.228 1.00 0.00 C ATOM 443 NH1 ARG A 31 1.475 4.084 6.976 1.00 0.00 N ATOM 444 NH2 ARG A 31 2.900 3.126 8.442 1.00 0.00 N ATOM 0 H ARG A 31 -0.798 5.055 2.317 1.00 0.00 H new ATOM 0 HA ARG A 31 0.235 2.387 2.283 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.476 4.522 2.903 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.540 4.606 4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.459 2.452 5.163 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.255 2.181 3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.067 3.486 4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.043 4.797 4.769 1.00 0.00 H new ATOM 0 HE ARG A 31 4.417 2.964 6.507 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.262 4.406 6.032 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.792 4.207 7.723 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.803 2.698 8.646 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.215 3.251 9.187 1.00 0.00 H new ATOM 458 N GLU A 32 -2.044 2.961 4.531 1.00 0.00 N ATOM 459 CA GLU A 32 -2.851 2.320 5.620 1.00 0.00 C ATOM 460 C GLU A 32 -3.499 0.994 5.175 1.00 0.00 C ATOM 461 O GLU A 32 -3.884 0.197 6.007 1.00 0.00 O ATOM 462 CB GLU A 32 -3.956 3.291 6.066 1.00 0.00 C ATOM 463 CG GLU A 32 -3.338 4.527 6.736 1.00 0.00 C ATOM 464 CD GLU A 32 -2.606 5.374 5.693 1.00 0.00 C ATOM 465 OE1 GLU A 32 -3.273 6.087 4.963 1.00 0.00 O ATOM 466 OE2 GLU A 32 -1.390 5.299 5.646 1.00 0.00 O ATOM 0 H GLU A 32 -2.398 3.861 4.209 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.170 2.095 6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.552 3.595 5.206 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.631 2.791 6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.117 5.119 7.216 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.645 4.219 7.518 1.00 0.00 H new ATOM 473 N ASP A 33 -3.640 0.736 3.894 1.00 0.00 N ATOM 474 CA ASP A 33 -4.280 -0.549 3.452 1.00 0.00 C ATOM 475 C ASP A 33 -3.193 -1.617 3.299 1.00 0.00 C ATOM 476 O ASP A 33 -3.222 -2.625 3.976 1.00 0.00 O ATOM 477 CB ASP A 33 -4.990 -0.332 2.110 1.00 0.00 C ATOM 478 CG ASP A 33 -5.901 0.892 2.208 1.00 0.00 C ATOM 479 OD1 ASP A 33 -6.344 1.188 3.306 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.141 1.511 1.185 1.00 0.00 O ATOM 0 H ASP A 33 -3.342 1.354 3.140 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.011 -0.875 4.192 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.256 -0.190 1.317 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.575 -1.214 1.849 1.00 0.00 H new ATOM 485 N VAL A 34 -2.227 -1.409 2.414 1.00 0.00 N ATOM 486 CA VAL A 34 -1.129 -2.413 2.231 1.00 0.00 C ATOM 487 C VAL A 34 -0.640 -2.909 3.608 1.00 0.00 C ATOM 488 O VAL A 34 -0.208 -4.037 3.759 1.00 0.00 O ATOM 489 CB VAL A 34 0.032 -1.754 1.468 1.00 0.00 C ATOM 490 CG1 VAL A 34 1.010 -2.830 0.979 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.529 -0.980 0.263 1.00 0.00 C ATOM 0 H VAL A 34 -2.160 -0.586 1.816 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.501 -3.265 1.663 1.00 0.00 H new ATOM 0 HB VAL A 34 0.560 -1.068 2.131 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.831 -2.358 0.439 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.406 -3.378 1.834 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.489 -3.521 0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.290 -0.511 -0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.057 -1.668 -0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.219 -0.212 0.613 1.00 0.00 H new ATOM 501 N GLU A 35 -0.735 -2.072 4.617 1.00 0.00 N ATOM 502 CA GLU A 35 -0.312 -2.480 5.987 1.00 0.00 C ATOM 503 C GLU A 35 -1.450 -3.288 6.639 1.00 0.00 C ATOM 504 O GLU A 35 -1.217 -4.369 7.140 1.00 0.00 O ATOM 505 CB GLU A 35 -0.025 -1.230 6.827 1.00 0.00 C ATOM 506 CG GLU A 35 1.235 -0.537 6.303 1.00 0.00 C ATOM 507 CD GLU A 35 1.534 0.695 7.159 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.669 1.550 7.252 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.622 0.761 7.707 1.00 0.00 O ATOM 0 H GLU A 35 -1.090 -1.119 4.544 1.00 0.00 H new ATOM 0 HA GLU A 35 0.590 -3.090 5.931 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.873 -0.547 6.782 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.108 -1.505 7.873 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.080 -1.226 6.330 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.096 -0.245 5.262 1.00 0.00 H new ATOM 516 N LYS A 36 -2.689 -2.784 6.636 1.00 0.00 N ATOM 517 CA LYS A 36 -3.824 -3.555 7.256 1.00 0.00 C ATOM 518 C LYS A 36 -3.737 -5.030 6.838 1.00 0.00 C ATOM 519 O LYS A 36 -4.013 -5.927 7.608 1.00 0.00 O ATOM 520 CB LYS A 36 -5.155 -2.966 6.780 1.00 0.00 C ATOM 521 CG LYS A 36 -6.310 -3.636 7.528 1.00 0.00 C ATOM 522 CD LYS A 36 -7.625 -2.948 7.156 1.00 0.00 C ATOM 523 CE LYS A 36 -8.780 -3.615 7.905 1.00 0.00 C ATOM 524 NZ LYS A 36 -8.805 -5.070 7.585 1.00 0.00 N ATOM 0 H LYS A 36 -2.948 -1.883 6.233 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.760 -3.485 8.342 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.171 -1.890 6.954 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.268 -3.117 5.706 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.356 -4.695 7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.146 -3.573 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.578 -1.889 7.408 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.790 -3.012 6.080 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.663 -3.470 8.979 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.726 -3.153 7.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.751 -5.453 7.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.579 -5.208 6.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.102 -5.566 8.169 1.00 0.00 H new ATOM 538 N HIS A 37 -3.307 -5.274 5.631 1.00 0.00 N ATOM 539 CA HIS A 37 -3.140 -6.669 5.156 1.00 0.00 C ATOM 540 C HIS A 37 -1.990 -7.272 5.954 1.00 0.00 C ATOM 541 O HIS A 37 -2.180 -8.109 6.813 1.00 0.00 O ATOM 542 CB HIS A 37 -2.787 -6.640 3.665 1.00 0.00 C ATOM 543 CG HIS A 37 -2.703 -8.038 3.117 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.924 -9.158 3.904 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.420 -8.514 1.856 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.773 -10.241 3.118 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.465 -9.905 1.862 1.00 0.00 N ATOM 0 H HIS A 37 -3.063 -4.556 4.949 1.00 0.00 H new ATOM 0 HA HIS A 37 -4.048 -7.256 5.290 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.540 -6.073 3.118 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.835 -6.128 3.520 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.197 -7.902 0.995 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.887 -11.259 3.461 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.299 -10.533 1.076 1.00 0.00 H new ATOM 555 N LEU A 38 -0.796 -6.819 5.693 1.00 0.00 N ATOM 556 CA LEU A 38 0.381 -7.332 6.460 1.00 0.00 C ATOM 557 C LEU A 38 0.221 -6.904 7.942 1.00 0.00 C ATOM 558 O LEU A 38 -0.612 -7.448 8.639 1.00 0.00 O ATOM 559 CB LEU A 38 1.669 -6.732 5.881 1.00 0.00 C ATOM 560 CG LEU A 38 1.822 -7.111 4.388 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.851 -6.181 3.733 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.289 -8.576 4.243 1.00 0.00 C ATOM 0 H LEU A 38 -0.581 -6.118 4.984 1.00 0.00 H new ATOM 0 HA LEU A 38 0.436 -8.418 6.390 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.651 -5.647 5.987 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.530 -7.093 6.444 1.00 0.00 H new ATOM 0 HG LEU A 38 0.855 -7.003 3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.962 -6.444 2.681 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.512 -5.148 3.815 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.811 -6.288 4.237 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.390 -8.823 3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.251 -8.702 4.739 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.555 -9.239 4.701 1.00 0.00 H new ATOM 574 N ALA A 39 0.986 -5.929 8.450 1.00 0.00 N ATOM 575 CA ALA A 39 0.807 -5.518 9.876 1.00 0.00 C ATOM 576 C ALA A 39 0.824 -6.750 10.790 1.00 0.00 C ATOM 577 O ALA A 39 1.317 -7.798 10.422 1.00 0.00 O ATOM 578 CB ALA A 39 -0.528 -4.778 10.026 1.00 0.00 C ATOM 0 H ALA A 39 1.706 -5.422 7.936 1.00 0.00 H new ATOM 0 HA ALA A 39 1.626 -4.859 10.164 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.662 -4.477 11.065 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.527 -3.894 9.389 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.345 -5.437 9.731 1.00 0.00 H new