USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 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 11 LYS NZ :NH3+ -169:sc= -0.0137 (180deg=-0.162) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.332 X(o=-0.33,f=-0.014) USER MOD Single : A 17 THR OG1 : rot -33:sc= 1.15 USER MOD Single : A 19 MET CE :methyl -110:sc= -8.94! (180deg=-10.6!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -140:sc= -0.295 USER MOD Single : A 28 GLN : amide:sc= -0.0511 X(o=-0.051,f=-0.051) USER MOD Single : A 31 MET CE :methyl -148:sc= -0.388 (180deg=-1.54!) USER MOD Single : A 33 ASN : amide:sc= -1.77! C(o=-1.8!,f=-4.6!) USER MOD Single : A 35 ASN : amide:sc= -3.12! C(o=-3.1!,f=-11!) USER MOD Single : A 36 ASN : amide:sc= -2.66! C(o=-2.7!,f=-9.5!) USER MOD Single : A 42 ASN : amide:sc= -7.26! K(o=-7.3!,f=-2.4) USER MOD Single : A 46 THR OG1 : rot -6:sc= -0.13 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 12.281 3.754 5.766 1.00 0.00 N ATOM 67 CA VAL A 8 11.470 3.417 4.602 1.00 0.00 C ATOM 68 C VAL A 8 12.142 3.875 3.312 1.00 0.00 C ATOM 69 O VAL A 8 12.770 4.934 3.270 1.00 0.00 O ATOM 70 CB VAL A 8 10.069 4.049 4.691 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.174 5.549 4.923 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.269 3.751 3.431 1.00 0.00 C ATOM 0 HA VAL A 8 11.370 2.332 4.590 1.00 0.00 H new ATOM 0 HB VAL A 8 9.544 3.610 5.539 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.174 5.979 4.983 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.706 5.737 5.855 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.717 6.008 4.097 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.281 4.205 3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.788 4.162 2.565 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.164 2.672 3.313 1.00 0.00 H new ATOM 82 N ASP A 9 12.006 3.072 2.263 1.00 0.00 N ATOM 83 CA ASP A 9 12.598 3.396 0.970 1.00 0.00 C ATOM 84 C ASP A 9 11.680 4.311 0.165 1.00 0.00 C ATOM 85 O ASP A 9 10.760 3.845 -0.506 1.00 0.00 O ATOM 86 CB ASP A 9 12.884 2.118 0.182 1.00 0.00 C ATOM 87 CG ASP A 9 13.549 2.396 -1.152 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.582 3.098 -1.165 1.00 0.00 O ATOM 89 OD2 ASP A 9 13.036 1.914 -2.184 1.00 0.00 O ATOM 0 H ASP A 9 11.491 2.192 2.282 1.00 0.00 H new ATOM 0 HA ASP A 9 13.536 3.921 1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.525 1.465 0.775 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.950 1.582 0.014 1.00 0.00 H new ATOM 94 N GLU A 10 11.936 5.613 0.239 1.00 0.00 N ATOM 95 CA GLU A 10 11.131 6.592 -0.481 1.00 0.00 C ATOM 96 C GLU A 10 10.789 6.090 -1.881 1.00 0.00 C ATOM 97 O GLU A 10 9.631 6.114 -2.297 1.00 0.00 O ATOM 98 CB GLU A 10 11.872 7.927 -0.573 1.00 0.00 C ATOM 99 CG GLU A 10 11.556 8.878 0.570 1.00 0.00 C ATOM 100 CD GLU A 10 11.770 10.332 0.195 1.00 0.00 C ATOM 101 OE1 GLU A 10 12.940 10.757 0.110 1.00 0.00 O ATOM 102 OE2 GLU A 10 10.765 11.043 -0.013 1.00 0.00 O ATOM 0 H GLU A 10 12.695 6.014 0.790 1.00 0.00 H new ATOM 0 HA GLU A 10 10.203 6.738 0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.945 7.737 -0.590 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.618 8.410 -1.517 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.521 8.735 0.881 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.183 8.631 1.427 1.00 0.00 H new ATOM 109 N LYS A 11 11.807 5.636 -2.605 1.00 0.00 N ATOM 110 CA LYS A 11 11.617 5.128 -3.959 1.00 0.00 C ATOM 111 C LYS A 11 10.449 4.148 -4.013 1.00 0.00 C ATOM 112 O LYS A 11 9.614 4.214 -4.914 1.00 0.00 O ATOM 113 CB LYS A 11 12.894 4.444 -4.452 1.00 0.00 C ATOM 114 CG LYS A 11 13.961 5.416 -4.925 1.00 0.00 C ATOM 115 CD LYS A 11 14.512 6.242 -3.775 1.00 0.00 C ATOM 116 CE LYS A 11 15.609 7.186 -4.242 1.00 0.00 C ATOM 117 NZ LYS A 11 16.815 6.447 -4.710 1.00 0.00 N ATOM 0 H LYS A 11 12.772 5.609 -2.277 1.00 0.00 H new ATOM 0 HA LYS A 11 11.390 5.973 -4.609 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.302 3.833 -3.647 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.642 3.768 -5.269 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.773 4.864 -5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.541 6.079 -5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.706 6.817 -3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.905 5.578 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.230 7.812 -5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.886 7.853 -3.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.601 7.115 -4.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.082 5.734 -4.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.605 5.976 -5.613 1.00 0.00 H new ATOM 131 N ALA A 12 10.398 3.242 -3.043 1.00 0.00 N ATOM 132 CA ALA A 12 9.330 2.251 -2.979 1.00 0.00 C ATOM 133 C ALA A 12 8.040 2.868 -2.451 1.00 0.00 C ATOM 134 O ALA A 12 6.942 2.439 -2.809 1.00 0.00 O ATOM 135 CB ALA A 12 9.751 1.077 -2.107 1.00 0.00 C ATOM 0 H ALA A 12 11.083 3.173 -2.291 1.00 0.00 H new ATOM 0 HA ALA A 12 9.142 1.890 -3.990 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.944 0.345 -2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.643 0.612 -2.528 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.968 1.432 -1.099 1.00 0.00 H new ATOM 141 N LEU A 13 8.177 3.877 -1.597 1.00 0.00 N ATOM 142 CA LEU A 13 7.022 4.553 -1.019 1.00 0.00 C ATOM 143 C LEU A 13 6.275 5.358 -2.078 1.00 0.00 C ATOM 144 O LEU A 13 5.116 5.078 -2.384 1.00 0.00 O ATOM 145 CB LEU A 13 7.462 5.473 0.121 1.00 0.00 C ATOM 146 CG LEU A 13 6.455 6.542 0.548 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.397 5.944 1.462 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.165 7.699 1.236 1.00 0.00 C ATOM 0 H LEU A 13 9.078 4.245 -1.290 1.00 0.00 H new ATOM 0 HA LEU A 13 6.348 3.793 -0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.697 4.856 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.385 5.970 -0.176 1.00 0.00 H new ATOM 0 HG LEU A 13 5.960 6.925 -0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.689 6.719 1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.868 5.150 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.875 5.533 2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.433 8.450 1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.687 7.332 2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.884 8.145 0.549 1.00 0.00 H new ATOM 160 N LYS A 14 6.948 6.358 -2.637 1.00 0.00 N ATOM 161 CA LYS A 14 6.351 7.202 -3.665 1.00 0.00 C ATOM 162 C LYS A 14 5.710 6.355 -4.760 1.00 0.00 C ATOM 163 O LYS A 14 4.522 6.496 -5.053 1.00 0.00 O ATOM 164 CB LYS A 14 7.409 8.125 -4.274 1.00 0.00 C ATOM 165 CG LYS A 14 6.846 9.119 -5.275 1.00 0.00 C ATOM 166 CD LYS A 14 7.697 10.374 -5.354 1.00 0.00 C ATOM 167 CE LYS A 14 8.787 10.243 -6.407 1.00 0.00 C ATOM 168 NZ LYS A 14 9.616 11.476 -6.504 1.00 0.00 N ATOM 0 H LYS A 14 7.908 6.604 -2.395 1.00 0.00 H new ATOM 0 HA LYS A 14 5.575 7.807 -3.197 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.907 8.671 -3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.169 7.518 -4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.790 8.654 -6.259 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.828 9.386 -4.991 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.064 11.230 -5.589 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.150 10.569 -4.382 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.426 9.394 -6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.333 10.034 -7.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.347 11.346 -7.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.011 12.282 -6.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.070 11.662 -5.587 1.00 0.00 H new ATOM 182 N HIS A 15 6.503 5.473 -5.361 1.00 0.00 N ATOM 183 CA HIS A 15 6.012 4.602 -6.422 1.00 0.00 C ATOM 184 C HIS A 15 4.582 4.153 -6.138 1.00 0.00 C ATOM 185 O HIS A 15 3.741 4.123 -7.037 1.00 0.00 O ATOM 186 CB HIS A 15 6.922 3.382 -6.572 1.00 0.00 C ATOM 187 CG HIS A 15 6.463 2.417 -7.620 1.00 0.00 C ATOM 188 ND1 HIS A 15 7.012 2.360 -8.884 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.500 1.465 -7.587 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.407 1.417 -9.583 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.486 0.858 -8.819 1.00 0.00 N ATOM 0 H HIS A 15 7.488 5.343 -5.131 1.00 0.00 H new ATOM 0 HA HIS A 15 6.018 5.167 -7.354 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.930 3.719 -6.816 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.982 2.864 -5.615 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.862 1.228 -6.748 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.628 1.149 -10.606 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.865 0.099 -9.099 1.00 0.00 H new ATOM 200 N ILE A 16 4.315 3.803 -4.884 1.00 0.00 N ATOM 201 CA ILE A 16 2.987 3.356 -4.483 1.00 0.00 C ATOM 202 C ILE A 16 1.998 4.516 -4.468 1.00 0.00 C ATOM 203 O ILE A 16 0.977 4.487 -5.157 1.00 0.00 O ATOM 204 CB ILE A 16 3.011 2.698 -3.091 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.810 1.394 -3.133 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.594 2.442 -2.601 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.211 0.887 -1.765 1.00 0.00 C ATOM 0 H ILE A 16 5.000 3.820 -4.129 1.00 0.00 H new ATOM 0 HA ILE A 16 2.667 2.618 -5.219 1.00 0.00 H new ATOM 0 HB ILE A 16 3.498 3.378 -2.392 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.217 0.630 -3.635 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.707 1.546 -3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.628 1.977 -1.616 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.055 3.387 -2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.082 1.779 -3.298 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.774 -0.040 -1.871 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.831 1.633 -1.268 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.317 0.702 -1.169 1.00 0.00 H new ATOM 219 N THR A 17 2.307 5.540 -3.678 1.00 0.00 N ATOM 220 CA THR A 17 1.446 6.711 -3.573 1.00 0.00 C ATOM 221 C THR A 17 0.791 7.034 -4.911 1.00 0.00 C ATOM 222 O THR A 17 -0.325 7.550 -4.957 1.00 0.00 O ATOM 223 CB THR A 17 2.231 7.944 -3.088 1.00 0.00 C ATOM 224 OG1 THR A 17 3.101 8.410 -4.126 1.00 0.00 O ATOM 225 CG2 THR A 17 3.046 7.613 -1.847 1.00 0.00 C ATOM 0 H THR A 17 3.147 5.582 -3.102 1.00 0.00 H new ATOM 0 HA THR A 17 0.674 6.470 -2.842 1.00 0.00 H new ATOM 0 HB THR A 17 1.516 8.727 -2.835 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.418 7.648 -4.654 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.592 8.499 -1.523 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.378 7.286 -1.050 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.753 6.816 -2.078 1.00 0.00 H new ATOM 233 N GLU A 18 1.492 6.726 -5.997 1.00 0.00 N ATOM 234 CA GLU A 18 0.977 6.985 -7.337 1.00 0.00 C ATOM 235 C GLU A 18 -0.398 6.349 -7.523 1.00 0.00 C ATOM 236 O GLU A 18 -1.338 7.001 -7.977 1.00 0.00 O ATOM 237 CB GLU A 18 1.946 6.448 -8.392 1.00 0.00 C ATOM 238 CG GLU A 18 3.252 7.221 -8.469 1.00 0.00 C ATOM 239 CD GLU A 18 3.142 8.467 -9.326 1.00 0.00 C ATOM 240 OE1 GLU A 18 2.019 8.997 -9.461 1.00 0.00 O ATOM 241 OE2 GLU A 18 4.178 8.912 -9.863 1.00 0.00 O ATOM 0 H GLU A 18 2.417 6.297 -5.976 1.00 0.00 H new ATOM 0 HA GLU A 18 0.879 8.064 -7.459 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.165 5.403 -8.174 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.460 6.475 -9.367 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.563 7.503 -7.463 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.030 6.574 -8.874 1.00 0.00 H new ATOM 248 N MET A 19 -0.506 5.073 -7.169 1.00 0.00 N ATOM 249 CA MET A 19 -1.766 4.349 -7.296 1.00 0.00 C ATOM 250 C MET A 19 -2.862 5.017 -6.473 1.00 0.00 C ATOM 251 O MET A 19 -4.050 4.807 -6.716 1.00 0.00 O ATOM 252 CB MET A 19 -1.591 2.896 -6.851 1.00 0.00 C ATOM 253 CG MET A 19 -0.959 2.007 -7.910 1.00 0.00 C ATOM 254 SD MET A 19 -0.280 0.484 -7.224 1.00 0.00 S ATOM 255 CE MET A 19 1.116 1.122 -6.302 1.00 0.00 C ATOM 0 H MET A 19 0.263 4.519 -6.792 1.00 0.00 H new ATOM 0 HA MET A 19 -2.062 4.367 -8.345 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.974 2.872 -5.953 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.565 2.488 -6.580 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.706 1.760 -8.664 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.166 2.558 -8.416 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.043 0.824 -6.793 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.059 2.210 -6.262 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.097 0.721 -5.289 1.00 0.00 H new ATOM 265 N GLY A 20 -2.456 5.823 -5.497 1.00 0.00 N ATOM 266 CA GLY A 20 -3.416 6.509 -4.652 1.00 0.00 C ATOM 267 C GLY A 20 -3.450 5.952 -3.243 1.00 0.00 C ATOM 268 O GLY A 20 -4.478 5.444 -2.793 1.00 0.00 O ATOM 0 H GLY A 20 -1.479 6.013 -5.276 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.169 7.570 -4.614 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.408 6.428 -5.095 1.00 0.00 H new ATOM 272 N PHE A 21 -2.324 6.047 -2.544 1.00 0.00 N ATOM 273 CA PHE A 21 -2.229 5.546 -1.177 1.00 0.00 C ATOM 274 C PHE A 21 -1.572 6.578 -0.265 1.00 0.00 C ATOM 275 O PHE A 21 -0.389 6.885 -0.408 1.00 0.00 O ATOM 276 CB PHE A 21 -1.432 4.240 -1.145 1.00 0.00 C ATOM 277 CG PHE A 21 -2.235 3.038 -1.555 1.00 0.00 C ATOM 278 CD1 PHE A 21 -3.124 2.448 -0.671 1.00 0.00 C ATOM 279 CD2 PHE A 21 -2.099 2.498 -2.824 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.865 1.343 -1.045 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.837 1.393 -3.203 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.720 0.814 -2.312 1.00 0.00 C ATOM 0 H PHE A 21 -1.465 6.466 -2.901 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.239 5.356 -0.814 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.570 4.334 -1.805 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.047 4.083 -0.138 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.239 2.856 0.322 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.409 2.945 -3.524 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.556 0.894 -0.347 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.724 0.982 -4.195 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.296 -0.051 -2.606 1.00 0.00 H new ATOM 292 N SER A 22 -2.350 7.109 0.673 1.00 0.00 N ATOM 293 CA SER A 22 -1.846 8.109 1.607 1.00 0.00 C ATOM 294 C SER A 22 -0.407 7.801 2.010 1.00 0.00 C ATOM 295 O SER A 22 -0.098 6.695 2.455 1.00 0.00 O ATOM 296 CB SER A 22 -2.735 8.170 2.851 1.00 0.00 C ATOM 297 OG SER A 22 -4.060 8.542 2.514 1.00 0.00 O ATOM 0 H SER A 22 -3.331 6.864 0.806 1.00 0.00 H new ATOM 0 HA SER A 22 -1.865 9.078 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.741 7.198 3.345 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.323 8.886 3.562 1.00 0.00 H new ATOM 0 HG SER A 22 -4.608 8.572 3.326 1.00 0.00 H new ATOM 303 N LYS A 23 0.469 8.786 1.852 1.00 0.00 N ATOM 304 CA LYS A 23 1.876 8.624 2.200 1.00 0.00 C ATOM 305 C LYS A 23 2.025 7.974 3.572 1.00 0.00 C ATOM 306 O LYS A 23 2.981 7.241 3.820 1.00 0.00 O ATOM 307 CB LYS A 23 2.586 9.979 2.185 1.00 0.00 C ATOM 308 CG LYS A 23 4.077 9.881 1.910 1.00 0.00 C ATOM 309 CD LYS A 23 4.708 11.255 1.764 1.00 0.00 C ATOM 310 CE LYS A 23 4.826 11.960 3.106 1.00 0.00 C ATOM 311 NZ LYS A 23 5.676 13.180 3.020 1.00 0.00 N ATOM 0 H LYS A 23 0.230 9.707 1.485 1.00 0.00 H new ATOM 0 HA LYS A 23 2.336 7.973 1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.126 10.613 1.427 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.434 10.470 3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.563 9.341 2.722 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.243 9.305 1.000 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.697 11.157 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.109 11.861 1.085 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.832 12.234 3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.249 11.274 3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.731 13.631 3.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.632 12.916 2.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.260 13.846 2.338 1.00 0.00 H new ATOM 325 N GLU A 24 1.073 8.249 4.458 1.00 0.00 N ATOM 326 CA GLU A 24 1.100 7.690 5.805 1.00 0.00 C ATOM 327 C GLU A 24 0.856 6.184 5.774 1.00 0.00 C ATOM 328 O GLU A 24 1.633 5.407 6.327 1.00 0.00 O ATOM 329 CB GLU A 24 0.050 8.371 6.685 1.00 0.00 C ATOM 330 CG GLU A 24 0.341 8.265 8.172 1.00 0.00 C ATOM 331 CD GLU A 24 -0.689 8.985 9.021 1.00 0.00 C ATOM 332 OE1 GLU A 24 -0.887 10.200 8.809 1.00 0.00 O ATOM 333 OE2 GLU A 24 -1.297 8.335 9.896 1.00 0.00 O ATOM 0 H GLU A 24 0.275 8.855 4.268 1.00 0.00 H new ATOM 0 HA GLU A 24 2.089 7.871 6.226 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.015 9.424 6.410 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.925 7.928 6.482 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.372 7.214 8.458 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.328 8.680 8.376 1.00 0.00 H new ATOM 340 N ALA A 25 -0.231 5.781 5.124 1.00 0.00 N ATOM 341 CA ALA A 25 -0.579 4.369 5.020 1.00 0.00 C ATOM 342 C ALA A 25 0.545 3.574 4.363 1.00 0.00 C ATOM 343 O ALA A 25 0.896 2.486 4.817 1.00 0.00 O ATOM 344 CB ALA A 25 -1.873 4.200 4.238 1.00 0.00 C ATOM 0 H ALA A 25 -0.886 6.412 4.662 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.723 3.981 6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.120 3.141 4.168 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.678 4.728 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.749 4.610 3.236 1.00 0.00 H new ATOM 350 N SER A 26 1.105 4.125 3.291 1.00 0.00 N ATOM 351 CA SER A 26 2.186 3.465 2.569 1.00 0.00 C ATOM 352 C SER A 26 3.461 3.437 3.406 1.00 0.00 C ATOM 353 O SER A 26 3.990 2.370 3.717 1.00 0.00 O ATOM 354 CB SER A 26 2.451 4.178 1.241 1.00 0.00 C ATOM 355 OG SER A 26 2.365 5.584 1.391 1.00 0.00 O ATOM 0 H SER A 26 0.828 5.027 2.903 1.00 0.00 H new ATOM 0 HA SER A 26 1.881 2.438 2.368 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.440 3.908 0.871 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.730 3.844 0.495 1.00 0.00 H new ATOM 0 HG SER A 26 1.915 5.969 0.610 1.00 0.00 H new ATOM 361 N ARG A 27 3.950 4.619 3.769 1.00 0.00 N ATOM 362 CA ARG A 27 5.163 4.732 4.569 1.00 0.00 C ATOM 363 C ARG A 27 5.194 3.667 5.661 1.00 0.00 C ATOM 364 O ARG A 27 6.125 2.864 5.732 1.00 0.00 O ATOM 365 CB ARG A 27 5.259 6.124 5.196 1.00 0.00 C ATOM 366 CG ARG A 27 6.348 6.244 6.249 1.00 0.00 C ATOM 367 CD ARG A 27 6.082 7.403 7.197 1.00 0.00 C ATOM 368 NE ARG A 27 4.900 7.174 8.023 1.00 0.00 N ATOM 369 CZ ARG A 27 4.676 7.798 9.174 1.00 0.00 C ATOM 370 NH1 ARG A 27 5.549 8.685 9.632 1.00 0.00 N ATOM 371 NH2 ARG A 27 3.576 7.537 9.869 1.00 0.00 N ATOM 0 H ARG A 27 3.524 5.512 3.521 1.00 0.00 H new ATOM 0 HA ARG A 27 6.018 4.579 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.444 6.856 4.409 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.300 6.377 5.647 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.411 5.316 6.817 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.313 6.385 5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.950 7.552 7.839 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.950 8.319 6.621 1.00 0.00 H new ATOM 0 HE ARG A 27 4.209 6.498 7.698 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.395 8.890 9.100 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.374 9.163 10.516 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.901 6.857 9.519 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.405 8.017 10.753 1.00 0.00 H new ATOM 385 N GLN A 28 4.172 3.667 6.510 1.00 0.00 N ATOM 386 CA GLN A 28 4.083 2.702 7.600 1.00 0.00 C ATOM 387 C GLN A 28 4.222 1.276 7.076 1.00 0.00 C ATOM 388 O GLN A 28 5.064 0.511 7.545 1.00 0.00 O ATOM 389 CB GLN A 28 2.755 2.858 8.342 1.00 0.00 C ATOM 390 CG GLN A 28 2.544 1.825 9.437 1.00 0.00 C ATOM 391 CD GLN A 28 3.712 1.751 10.401 1.00 0.00 C ATOM 392 OE1 GLN A 28 4.299 0.687 10.602 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.057 2.883 11.003 1.00 0.00 N ATOM 0 H GLN A 28 3.394 4.324 6.464 1.00 0.00 H new ATOM 0 HA GLN A 28 4.902 2.898 8.292 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.709 3.855 8.781 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.937 2.787 7.625 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.636 2.067 9.990 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.390 0.846 8.983 1.00 0.00 H new ATOM 0 HE21 GLN A 28 3.543 3.742 10.807 1.00 0.00 H new ATOM 0 HE22 GLN A 28 4.836 2.894 11.661 1.00 0.00 H new ATOM 402 N ALA A 29 3.389 0.925 6.102 1.00 0.00 N ATOM 403 CA ALA A 29 3.420 -0.408 5.513 1.00 0.00 C ATOM 404 C ALA A 29 4.854 -0.876 5.289 1.00 0.00 C ATOM 405 O ALA A 29 5.321 -1.812 5.940 1.00 0.00 O ATOM 406 CB ALA A 29 2.646 -0.425 4.203 1.00 0.00 C ATOM 0 H ALA A 29 2.684 1.546 5.704 1.00 0.00 H new ATOM 0 HA ALA A 29 2.945 -1.098 6.211 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.678 -1.427 3.775 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.610 -0.143 4.389 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.095 0.282 3.506 1.00 0.00 H new ATOM 412 N LEU A 30 5.547 -0.221 4.365 1.00 0.00 N ATOM 413 CA LEU A 30 6.929 -0.570 4.054 1.00 0.00 C ATOM 414 C LEU A 30 7.736 -0.786 5.330 1.00 0.00 C ATOM 415 O LEU A 30 8.358 -1.832 5.513 1.00 0.00 O ATOM 416 CB LEU A 30 7.576 0.527 3.208 1.00 0.00 C ATOM 417 CG LEU A 30 7.116 0.611 1.752 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.196 2.043 1.247 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.949 -0.313 0.875 1.00 0.00 C ATOM 0 H LEU A 30 5.175 0.555 3.818 1.00 0.00 H new ATOM 0 HA LEU A 30 6.923 -1.501 3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.383 1.488 3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.656 0.377 3.219 1.00 0.00 H new ATOM 0 HG LEU A 30 6.076 0.288 1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.865 2.082 0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.555 2.680 1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.226 2.395 1.312 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.608 -0.240 -0.158 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.998 -0.021 0.932 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.839 -1.341 1.222 1.00 0.00 H new ATOM 431 N MET A 31 7.720 0.210 6.210 1.00 0.00 N ATOM 432 CA MET A 31 8.448 0.127 7.471 1.00 0.00 C ATOM 433 C MET A 31 8.148 -1.187 8.187 1.00 0.00 C ATOM 434 O MET A 31 8.973 -1.692 8.948 1.00 0.00 O ATOM 435 CB MET A 31 8.083 1.307 8.374 1.00 0.00 C ATOM 436 CG MET A 31 8.376 2.662 7.750 1.00 0.00 C ATOM 437 SD MET A 31 10.039 3.253 8.122 1.00 0.00 S ATOM 438 CE MET A 31 9.978 3.330 9.911 1.00 0.00 C ATOM 0 H MET A 31 7.211 1.083 6.073 1.00 0.00 H new ATOM 0 HA MET A 31 9.514 0.164 7.249 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.023 1.251 8.621 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.633 1.221 9.311 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.252 2.594 6.669 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.647 3.389 8.110 1.00 0.00 H new ATOM 0 HE1 MET A 31 10.613 4.144 10.262 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.952 3.506 10.233 1.00 0.00 H new ATOM 0 HE3 MET A 31 10.332 2.387 10.328 1.00 0.00 H new ATOM 448 N ASP A 32 6.964 -1.734 7.938 1.00 0.00 N ATOM 449 CA ASP A 32 6.556 -2.989 8.558 1.00 0.00 C ATOM 450 C ASP A 32 7.030 -4.182 7.733 1.00 0.00 C ATOM 451 O ASP A 32 7.293 -5.256 8.272 1.00 0.00 O ATOM 452 CB ASP A 32 5.035 -3.035 8.715 1.00 0.00 C ATOM 453 CG ASP A 32 4.596 -3.962 9.831 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.554 -5.190 9.601 1.00 0.00 O ATOM 455 OD2 ASP A 32 4.295 -3.462 10.934 1.00 0.00 O ATOM 0 H ASP A 32 6.269 -1.328 7.311 1.00 0.00 H new ATOM 0 HA ASP A 32 7.017 -3.045 9.544 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.663 -2.030 8.914 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.586 -3.362 7.777 1.00 0.00 H new ATOM 460 N ASN A 33 7.137 -3.984 6.423 1.00 0.00 N ATOM 461 CA ASN A 33 7.578 -5.044 5.524 1.00 0.00 C ATOM 462 C ASN A 33 9.070 -4.922 5.230 1.00 0.00 C ATOM 463 O ASN A 33 9.572 -5.494 4.264 1.00 0.00 O ATOM 464 CB ASN A 33 6.784 -4.996 4.217 1.00 0.00 C ATOM 465 CG ASN A 33 5.306 -5.260 4.428 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.775 -6.276 3.979 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.634 -4.343 5.115 1.00 0.00 N ATOM 0 H ASN A 33 6.924 -3.100 5.961 1.00 0.00 H new ATOM 0 HA ASN A 33 7.399 -6.001 6.015 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.913 -4.018 3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.187 -5.734 3.523 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.637 -4.466 5.289 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.115 -3.516 5.468 1.00 0.00 H new ATOM 474 N GLY A 34 9.775 -4.173 6.073 1.00 0.00 N ATOM 475 CA GLY A 34 11.202 -3.990 5.888 1.00 0.00 C ATOM 476 C GLY A 34 11.537 -3.355 4.553 1.00 0.00 C ATOM 477 O GLY A 34 12.499 -3.749 3.895 1.00 0.00 O ATOM 0 H GLY A 34 9.382 -3.690 6.881 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.592 -3.366 6.692 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.702 -4.956 5.963 1.00 0.00 H new ATOM 481 N ASN A 35 10.739 -2.371 4.150 1.00 0.00 N ATOM 482 CA ASN A 35 10.954 -1.682 2.883 1.00 0.00 C ATOM 483 C ASN A 35 10.575 -2.576 1.707 1.00 0.00 C ATOM 484 O ASN A 35 11.307 -2.668 0.722 1.00 0.00 O ATOM 485 CB ASN A 35 12.415 -1.247 2.757 1.00 0.00 C ATOM 486 CG ASN A 35 12.943 -0.617 4.031 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.832 -1.192 5.114 1.00 0.00 O ATOM 488 ND2 ASN A 35 13.521 0.573 3.907 1.00 0.00 N ATOM 0 H ASN A 35 9.938 -2.033 4.683 1.00 0.00 H new ATOM 0 HA ASN A 35 10.316 -0.798 2.865 1.00 0.00 H new ATOM 0 HB2 ASN A 35 13.028 -2.111 2.502 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.510 -0.535 1.937 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.895 1.047 4.729 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.591 1.013 2.989 1.00 0.00 H new ATOM 495 N ASN A 36 9.424 -3.233 1.817 1.00 0.00 N ATOM 496 CA ASN A 36 8.947 -4.121 0.762 1.00 0.00 C ATOM 497 C ASN A 36 8.036 -3.373 -0.207 1.00 0.00 C ATOM 498 O ASN A 36 6.939 -2.948 0.158 1.00 0.00 O ATOM 499 CB ASN A 36 8.200 -5.310 1.367 1.00 0.00 C ATOM 500 CG ASN A 36 8.084 -6.473 0.400 1.00 0.00 C ATOM 501 OD1 ASN A 36 7.683 -6.300 -0.751 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.436 -7.666 0.865 1.00 0.00 N ATOM 0 H ASN A 36 8.805 -3.167 2.625 1.00 0.00 H new ATOM 0 HA ASN A 36 9.813 -4.487 0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.717 -5.640 2.268 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.202 -4.993 1.671 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.380 -8.486 0.261 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.763 -7.763 1.826 1.00 0.00 H new ATOM 509 N LEU A 37 8.498 -3.216 -1.442 1.00 0.00 N ATOM 510 CA LEU A 37 7.724 -2.520 -2.465 1.00 0.00 C ATOM 511 C LEU A 37 6.431 -3.268 -2.774 1.00 0.00 C ATOM 512 O LEU A 37 5.351 -2.679 -2.789 1.00 0.00 O ATOM 513 CB LEU A 37 8.554 -2.364 -3.741 1.00 0.00 C ATOM 514 CG LEU A 37 7.820 -1.787 -4.952 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.390 -0.354 -4.683 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.699 -1.858 -6.192 1.00 0.00 C ATOM 0 H LEU A 37 9.404 -3.561 -1.760 1.00 0.00 H new ATOM 0 HA LEU A 37 7.467 -1.532 -2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.408 -1.723 -3.519 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.951 -3.342 -4.014 1.00 0.00 H new ATOM 0 HG LEU A 37 6.926 -2.385 -5.130 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.869 0.040 -5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.723 -0.330 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.269 0.257 -4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.160 -1.443 -7.044 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.611 -1.285 -6.025 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.956 -2.897 -6.397 1.00 0.00 H new ATOM 528 N GLU A 38 6.550 -4.570 -3.016 1.00 0.00 N ATOM 529 CA GLU A 38 5.390 -5.398 -3.322 1.00 0.00 C ATOM 530 C GLU A 38 4.516 -5.589 -2.086 1.00 0.00 C ATOM 531 O GLU A 38 3.397 -5.083 -2.019 1.00 0.00 O ATOM 532 CB GLU A 38 5.835 -6.759 -3.862 1.00 0.00 C ATOM 533 CG GLU A 38 6.016 -6.787 -5.370 1.00 0.00 C ATOM 534 CD GLU A 38 7.076 -7.776 -5.812 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.165 -7.793 -5.201 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.816 -8.534 -6.770 1.00 0.00 O ATOM 0 H GLU A 38 7.437 -5.073 -3.006 1.00 0.00 H new ATOM 0 HA GLU A 38 4.802 -4.887 -4.085 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.775 -7.039 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.098 -7.511 -3.579 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.067 -7.043 -5.841 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.287 -5.790 -5.718 1.00 0.00 H new ATOM 543 N ALA A 39 5.037 -6.325 -1.109 1.00 0.00 N ATOM 544 CA ALA A 39 4.307 -6.582 0.126 1.00 0.00 C ATOM 545 C ALA A 39 3.573 -5.332 0.601 1.00 0.00 C ATOM 546 O ALA A 39 2.459 -5.413 1.116 1.00 0.00 O ATOM 547 CB ALA A 39 5.255 -7.082 1.206 1.00 0.00 C ATOM 0 H ALA A 39 5.962 -6.753 -1.149 1.00 0.00 H new ATOM 0 HA ALA A 39 3.564 -7.354 -0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.696 -7.270 2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.729 -8.006 0.875 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.020 -6.329 1.396 1.00 0.00 H new ATOM 553 N ALA A 40 4.206 -4.177 0.424 1.00 0.00 N ATOM 554 CA ALA A 40 3.613 -2.910 0.834 1.00 0.00 C ATOM 555 C ALA A 40 2.147 -2.833 0.424 1.00 0.00 C ATOM 556 O ALA A 40 1.254 -2.808 1.273 1.00 0.00 O ATOM 557 CB ALA A 40 4.392 -1.746 0.239 1.00 0.00 C ATOM 0 H ALA A 40 5.130 -4.093 -0.001 1.00 0.00 H new ATOM 0 HA ALA A 40 3.663 -2.848 1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.938 -0.806 0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.425 -1.784 0.586 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.372 -1.813 -0.849 1.00 0.00 H new ATOM 563 N LEU A 41 1.903 -2.795 -0.882 1.00 0.00 N ATOM 564 CA LEU A 41 0.543 -2.720 -1.405 1.00 0.00 C ATOM 565 C LEU A 41 -0.342 -3.790 -0.774 1.00 0.00 C ATOM 566 O LEU A 41 -1.377 -3.484 -0.184 1.00 0.00 O ATOM 567 CB LEU A 41 0.552 -2.880 -2.926 1.00 0.00 C ATOM 568 CG LEU A 41 0.845 -1.614 -3.732 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.494 -1.966 -5.061 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.432 -0.816 -3.955 1.00 0.00 C ATOM 0 H LEU A 41 2.629 -2.815 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 41 0.135 -1.742 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.295 -3.633 -3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.418 -3.268 -3.236 1.00 0.00 H new ATOM 0 HG LEU A 41 1.541 -0.997 -3.163 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.695 -1.053 -5.621 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.430 -2.494 -4.880 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.823 -2.604 -5.636 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.204 0.081 -4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.151 -1.425 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.856 -0.532 -2.992 1.00 0.00 H new ATOM 582 N ASN A 42 0.073 -5.046 -0.903 1.00 0.00 N ATOM 583 CA ASN A 42 -0.682 -6.162 -0.344 1.00 0.00 C ATOM 584 C ASN A 42 -1.374 -5.755 0.953 1.00 0.00 C ATOM 585 O ASN A 42 -2.566 -6.003 1.137 1.00 0.00 O ATOM 586 CB ASN A 42 0.243 -7.354 -0.090 1.00 0.00 C ATOM 587 CG ASN A 42 0.976 -7.795 -1.343 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.587 -8.764 -1.995 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.044 -7.083 -1.684 1.00 0.00 N ATOM 0 H ASN A 42 0.928 -5.317 -1.390 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.445 -6.451 -1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.969 -7.089 0.678 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.342 -8.188 0.298 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.578 -7.332 -2.516 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.330 -6.287 -1.113 1.00 0.00 H new ATOM 596 N VAL A 43 -0.618 -5.129 1.849 1.00 0.00 N ATOM 597 CA VAL A 43 -1.158 -4.686 3.129 1.00 0.00 C ATOM 598 C VAL A 43 -2.190 -3.581 2.937 1.00 0.00 C ATOM 599 O VAL A 43 -3.301 -3.654 3.465 1.00 0.00 O ATOM 600 CB VAL A 43 -0.044 -4.177 4.063 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.638 -3.604 5.340 1.00 0.00 C ATOM 602 CG2 VAL A 43 0.939 -5.294 4.377 1.00 0.00 C ATOM 0 H VAL A 43 0.370 -4.917 1.712 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.637 -5.551 3.587 1.00 0.00 H new ATOM 0 HB VAL A 43 0.497 -3.380 3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.164 -3.250 5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.299 -2.773 5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.206 -4.378 5.856 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.719 -4.917 5.038 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.414 -6.114 4.867 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.390 -5.653 3.452 1.00 0.00 H new ATOM 612 N LEU A 44 -1.817 -2.556 2.178 1.00 0.00 N ATOM 613 CA LEU A 44 -2.710 -1.434 1.914 1.00 0.00 C ATOM 614 C LEU A 44 -3.990 -1.905 1.231 1.00 0.00 C ATOM 615 O LEU A 44 -5.037 -1.264 1.339 1.00 0.00 O ATOM 616 CB LEU A 44 -2.008 -0.391 1.043 1.00 0.00 C ATOM 617 CG LEU A 44 -0.712 0.193 1.608 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.232 0.584 0.482 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.010 1.392 2.497 1.00 0.00 C ATOM 0 H LEU A 44 -0.902 -2.479 1.735 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.975 -0.981 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.788 -0.843 0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.703 0.429 0.861 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.225 -0.571 2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.149 0.998 0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.471 -0.296 -0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.246 1.332 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.076 1.794 2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.519 2.160 1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.648 1.082 3.324 1.00 0.00 H new ATOM 631 N LEU A 45 -3.900 -3.029 0.530 1.00 0.00 N ATOM 632 CA LEU A 45 -5.052 -3.589 -0.170 1.00 0.00 C ATOM 633 C LEU A 45 -5.840 -4.525 0.740 1.00 0.00 C ATOM 634 O LEU A 45 -7.071 -4.545 0.713 1.00 0.00 O ATOM 635 CB LEU A 45 -4.597 -4.340 -1.422 1.00 0.00 C ATOM 636 CG LEU A 45 -3.759 -3.539 -2.419 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.040 -4.470 -3.382 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.633 -2.553 -3.180 1.00 0.00 C ATOM 0 H LEU A 45 -3.042 -3.571 0.431 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.703 -2.766 -0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.020 -5.210 -1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.481 -4.713 -1.939 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.009 -2.976 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.449 -3.882 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.383 -5.135 -2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.772 -5.062 -3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.020 -1.992 -3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.406 -3.096 -3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.101 -1.864 -2.477 1.00 0.00 H new ATOM 650 N THR A 46 -5.122 -5.299 1.549 1.00 0.00 N ATOM 651 CA THR A 46 -5.754 -6.237 2.469 1.00 0.00 C ATOM 652 C THR A 46 -6.515 -5.502 3.566 1.00 0.00 C ATOM 653 O THR A 46 -7.636 -5.874 3.913 1.00 0.00 O ATOM 654 CB THR A 46 -4.716 -7.172 3.117 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.704 -6.401 3.775 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.075 -8.075 2.074 1.00 0.00 C ATOM 0 H THR A 46 -4.103 -5.295 1.585 1.00 0.00 H new ATOM 0 HA THR A 46 -6.453 -6.833 1.883 1.00 0.00 H new ATOM 0 HB THR A 46 -5.229 -7.796 3.849 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.842 -5.450 3.585 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.345 -8.726 2.555 1.00 0.00 H new ATOM 0 HG22 THR A 46 -4.844 -8.682 1.596 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.576 -7.464 1.322 1.00 0.00 H new