USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1 K(o=-1,f=-0.41) USER MOD Single : A 17 THR OG1 : rot -34:sc= 0.541 USER MOD Single : A 19 MET CE :methyl -109:sc= -0.45 (180deg=-1.74) 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 170:sc= -0.0959 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.676 K(o=-0.68,f=-2.2) USER MOD Single : A 35 ASN : amide:sc= -4.21! K(o=-4.2!,f=-1.2) USER MOD Single : A 36 ASN : amide:sc= -3.38! C(o=-3.4!,f=-4.3!) USER MOD Single : A 42 ASN : amide:sc= -8.43! K(o=-8.4!,f=-2.7) USER MOD Single : A 46 THR OG1 : rot -5:sc= 0.422 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.901 3.529 5.966 1.00 0.00 N ATOM 67 CA VAL A 8 11.136 3.339 4.740 1.00 0.00 C ATOM 68 C VAL A 8 11.922 3.811 3.522 1.00 0.00 C ATOM 69 O VAL A 8 12.683 4.775 3.598 1.00 0.00 O ATOM 70 CB VAL A 8 9.793 4.092 4.794 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.022 5.573 5.051 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.012 3.880 3.506 1.00 0.00 C ATOM 0 HA VAL A 8 10.942 2.270 4.651 1.00 0.00 H new ATOM 0 HB VAL A 8 9.204 3.692 5.619 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.062 6.089 5.086 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.538 5.702 6.002 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.630 5.992 4.249 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.066 4.419 3.561 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.593 4.253 2.663 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.816 2.816 3.370 1.00 0.00 H new ATOM 82 N ASP A 9 11.731 3.125 2.400 1.00 0.00 N ATOM 83 CA ASP A 9 12.422 3.475 1.164 1.00 0.00 C ATOM 84 C ASP A 9 11.582 4.433 0.325 1.00 0.00 C ATOM 85 O ASP A 9 10.709 4.009 -0.431 1.00 0.00 O ATOM 86 CB ASP A 9 12.739 2.215 0.357 1.00 0.00 C ATOM 87 CG ASP A 9 13.494 2.521 -0.921 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.720 2.745 -0.846 1.00 0.00 O ATOM 89 OD2 ASP A 9 12.860 2.537 -1.997 1.00 0.00 O ATOM 0 H ASP A 9 11.104 2.324 2.321 1.00 0.00 H new ATOM 0 HA ASP A 9 13.355 3.973 1.427 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.329 1.533 0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.810 1.700 0.112 1.00 0.00 H new ATOM 94 N GLU A 10 11.851 5.728 0.466 1.00 0.00 N ATOM 95 CA GLU A 10 11.118 6.745 -0.278 1.00 0.00 C ATOM 96 C GLU A 10 10.888 6.304 -1.721 1.00 0.00 C ATOM 97 O GLU A 10 9.763 6.337 -2.220 1.00 0.00 O ATOM 98 CB GLU A 10 11.879 8.073 -0.255 1.00 0.00 C ATOM 99 CG GLU A 10 11.480 8.982 0.895 1.00 0.00 C ATOM 100 CD GLU A 10 12.429 10.152 1.071 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.591 9.919 1.463 1.00 0.00 O ATOM 102 OE2 GLU A 10 12.009 11.300 0.815 1.00 0.00 O ATOM 0 H GLU A 10 12.570 6.097 1.088 1.00 0.00 H new ATOM 0 HA GLU A 10 10.149 6.881 0.201 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.948 7.869 -0.192 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.709 8.596 -1.196 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.472 9.359 0.722 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.449 8.402 1.817 1.00 0.00 H new ATOM 109 N LYS A 11 11.962 5.892 -2.386 1.00 0.00 N ATOM 110 CA LYS A 11 11.879 5.444 -3.771 1.00 0.00 C ATOM 111 C LYS A 11 10.715 4.476 -3.961 1.00 0.00 C ATOM 112 O LYS A 11 9.959 4.583 -4.926 1.00 0.00 O ATOM 113 CB LYS A 11 13.188 4.771 -4.190 1.00 0.00 C ATOM 114 CG LYS A 11 14.315 5.752 -4.466 1.00 0.00 C ATOM 115 CD LYS A 11 15.651 5.042 -4.601 1.00 0.00 C ATOM 116 CE LYS A 11 15.862 4.515 -6.013 1.00 0.00 C ATOM 117 NZ LYS A 11 17.307 4.422 -6.360 1.00 0.00 N ATOM 0 H LYS A 11 12.901 5.859 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 11 11.709 6.318 -4.400 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.501 4.083 -3.405 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.010 4.174 -5.084 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.102 6.305 -5.381 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.370 6.482 -3.658 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.457 5.729 -4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.698 4.215 -3.892 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.402 3.531 -6.106 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.359 5.170 -6.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.409 4.059 -7.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.741 5.365 -6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.782 3.777 -5.697 1.00 0.00 H new ATOM 131 N ALA A 12 10.576 3.535 -3.033 1.00 0.00 N ATOM 132 CA ALA A 12 9.502 2.551 -3.097 1.00 0.00 C ATOM 133 C ALA A 12 8.165 3.173 -2.707 1.00 0.00 C ATOM 134 O ALA A 12 7.140 2.909 -3.336 1.00 0.00 O ATOM 135 CB ALA A 12 9.818 1.366 -2.198 1.00 0.00 C ATOM 0 H ALA A 12 11.194 3.433 -2.228 1.00 0.00 H new ATOM 0 HA ALA A 12 9.424 2.200 -4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.008 0.639 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.748 0.900 -2.524 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.926 1.709 -1.169 1.00 0.00 H new ATOM 141 N LEU A 13 8.183 3.998 -1.666 1.00 0.00 N ATOM 142 CA LEU A 13 6.972 4.657 -1.191 1.00 0.00 C ATOM 143 C LEU A 13 6.238 5.342 -2.340 1.00 0.00 C ATOM 144 O LEU A 13 5.072 5.052 -2.607 1.00 0.00 O ATOM 145 CB LEU A 13 7.315 5.681 -0.108 1.00 0.00 C ATOM 146 CG LEU A 13 6.228 6.706 0.215 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.299 6.177 1.297 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.851 8.027 0.644 1.00 0.00 C ATOM 0 H LEU A 13 9.023 4.226 -1.135 1.00 0.00 H new ATOM 0 HA LEU A 13 6.317 3.896 -0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.562 5.143 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.213 6.218 -0.415 1.00 0.00 H new ATOM 0 HG LEU A 13 5.640 6.880 -0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.532 6.921 1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.826 5.257 0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.872 5.974 2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.062 8.745 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.463 7.869 1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.474 8.414 -0.162 1.00 0.00 H new ATOM 160 N LYS A 14 6.930 6.250 -3.019 1.00 0.00 N ATOM 161 CA LYS A 14 6.347 6.975 -4.142 1.00 0.00 C ATOM 162 C LYS A 14 5.629 6.021 -5.091 1.00 0.00 C ATOM 163 O LYS A 14 4.424 6.143 -5.315 1.00 0.00 O ATOM 164 CB LYS A 14 7.433 7.742 -4.899 1.00 0.00 C ATOM 165 CG LYS A 14 6.898 8.902 -5.722 1.00 0.00 C ATOM 166 CD LYS A 14 7.931 10.007 -5.866 1.00 0.00 C ATOM 167 CE LYS A 14 8.853 9.757 -7.050 1.00 0.00 C ATOM 168 NZ LYS A 14 10.041 10.654 -7.026 1.00 0.00 N ATOM 0 H LYS A 14 7.896 6.502 -2.811 1.00 0.00 H new ATOM 0 HA LYS A 14 5.619 7.683 -3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.163 8.121 -4.184 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.960 7.053 -5.558 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.606 8.545 -6.710 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.000 9.301 -5.249 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.426 10.965 -5.993 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.521 10.076 -4.952 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.182 8.718 -7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.302 9.909 -7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.645 10.453 -7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.728 11.645 -7.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.581 10.491 -6.152 1.00 0.00 H new ATOM 182 N HIS A 15 6.375 5.070 -5.645 1.00 0.00 N ATOM 183 CA HIS A 15 5.807 4.094 -6.568 1.00 0.00 C ATOM 184 C HIS A 15 4.385 3.723 -6.160 1.00 0.00 C ATOM 185 O HIS A 15 3.510 3.552 -7.009 1.00 0.00 O ATOM 186 CB HIS A 15 6.680 2.839 -6.616 1.00 0.00 C ATOM 187 CG HIS A 15 6.164 1.786 -7.548 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.384 1.812 -8.909 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.435 0.671 -7.307 1.00 0.00 C ATOM 190 CE1 HIS A 15 5.812 0.760 -9.465 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.230 0.051 -8.515 1.00 0.00 N ATOM 0 H HIS A 15 7.373 4.955 -5.471 1.00 0.00 H new ATOM 0 HA HIS A 15 5.775 4.544 -7.560 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.688 3.119 -6.920 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.755 2.420 -5.613 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.081 0.332 -6.345 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.819 0.520 -10.518 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.712 -0.816 -8.656 1.00 0.00 H new ATOM 200 N ILE A 16 4.161 3.600 -4.856 1.00 0.00 N ATOM 201 CA ILE A 16 2.845 3.250 -4.336 1.00 0.00 C ATOM 202 C ILE A 16 1.915 4.459 -4.336 1.00 0.00 C ATOM 203 O ILE A 16 0.857 4.443 -4.966 1.00 0.00 O ATOM 204 CB ILE A 16 2.936 2.686 -2.906 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.787 1.414 -2.890 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.545 2.406 -2.358 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.350 1.082 -1.526 1.00 0.00 C ATOM 0 H ILE A 16 4.874 3.738 -4.140 1.00 0.00 H new ATOM 0 HA ILE A 16 2.439 2.482 -4.995 1.00 0.00 H new ATOM 0 HB ILE A 16 3.414 3.429 -2.267 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.182 0.577 -3.238 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.610 1.528 -3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.626 2.008 -1.347 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.968 3.331 -2.339 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.043 1.678 -2.995 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.942 0.169 -1.589 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.982 1.901 -1.184 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.532 0.936 -0.820 1.00 0.00 H new ATOM 219 N THR A 17 2.317 5.508 -3.625 1.00 0.00 N ATOM 220 CA THR A 17 1.521 6.726 -3.542 1.00 0.00 C ATOM 221 C THR A 17 0.893 7.064 -4.889 1.00 0.00 C ATOM 222 O THR A 17 -0.265 7.474 -4.957 1.00 0.00 O ATOM 223 CB THR A 17 2.370 7.921 -3.070 1.00 0.00 C ATOM 224 OG1 THR A 17 3.387 8.211 -4.036 1.00 0.00 O ATOM 225 CG2 THR A 17 3.012 7.630 -1.722 1.00 0.00 C ATOM 0 H THR A 17 3.190 5.538 -3.098 1.00 0.00 H new ATOM 0 HA THR A 17 0.733 6.540 -2.813 1.00 0.00 H new ATOM 0 HB THR A 17 1.714 8.785 -2.963 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.687 7.378 -4.456 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.607 8.488 -1.409 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.235 7.438 -0.982 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.656 6.754 -1.807 1.00 0.00 H new ATOM 233 N GLU A 18 1.663 6.888 -5.958 1.00 0.00 N ATOM 234 CA GLU A 18 1.180 7.176 -7.303 1.00 0.00 C ATOM 235 C GLU A 18 -0.162 6.494 -7.556 1.00 0.00 C ATOM 236 O GLU A 18 -1.077 7.093 -8.121 1.00 0.00 O ATOM 237 CB GLU A 18 2.202 6.717 -8.345 1.00 0.00 C ATOM 238 CG GLU A 18 3.533 7.444 -8.253 1.00 0.00 C ATOM 239 CD GLU A 18 3.531 8.762 -9.002 1.00 0.00 C ATOM 240 OE1 GLU A 18 3.425 8.738 -10.246 1.00 0.00 O ATOM 241 OE2 GLU A 18 3.635 9.818 -8.344 1.00 0.00 O ATOM 0 H GLU A 18 2.624 6.547 -5.919 1.00 0.00 H new ATOM 0 HA GLU A 18 1.043 8.254 -7.390 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.373 5.647 -8.227 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.785 6.865 -9.341 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.771 7.626 -7.205 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.320 6.805 -8.652 1.00 0.00 H new ATOM 248 N MET A 19 -0.270 5.238 -7.135 1.00 0.00 N ATOM 249 CA MET A 19 -1.499 4.475 -7.315 1.00 0.00 C ATOM 250 C MET A 19 -2.673 5.164 -6.626 1.00 0.00 C ATOM 251 O MET A 19 -3.827 4.980 -7.012 1.00 0.00 O ATOM 252 CB MET A 19 -1.330 3.058 -6.764 1.00 0.00 C ATOM 253 CG MET A 19 -0.401 2.190 -7.597 1.00 0.00 C ATOM 254 SD MET A 19 0.449 0.940 -6.613 1.00 0.00 S ATOM 255 CE MET A 19 0.882 -0.251 -7.878 1.00 0.00 C ATOM 0 H MET A 19 0.479 4.727 -6.667 1.00 0.00 H new ATOM 0 HA MET A 19 -1.709 4.419 -8.383 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.944 3.116 -5.746 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.308 2.580 -6.708 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.976 1.700 -8.383 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.337 2.823 -8.090 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.271 -1.146 -7.759 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.703 0.182 -8.862 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.935 -0.515 -7.784 1.00 0.00 H new ATOM 265 N GLY A 20 -2.370 5.959 -5.604 1.00 0.00 N ATOM 266 CA GLY A 20 -3.411 6.663 -4.877 1.00 0.00 C ATOM 267 C GLY A 20 -3.518 6.211 -3.434 1.00 0.00 C ATOM 268 O GLY A 20 -4.618 6.045 -2.908 1.00 0.00 O ATOM 0 H GLY A 20 -1.422 6.128 -5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.209 7.734 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.368 6.506 -5.375 1.00 0.00 H new ATOM 272 N PHE A 21 -2.372 6.011 -2.792 1.00 0.00 N ATOM 273 CA PHE A 21 -2.341 5.573 -1.402 1.00 0.00 C ATOM 274 C PHE A 21 -1.786 6.670 -0.498 1.00 0.00 C ATOM 275 O PHE A 21 -0.886 7.414 -0.888 1.00 0.00 O ATOM 276 CB PHE A 21 -1.495 4.305 -1.263 1.00 0.00 C ATOM 277 CG PHE A 21 -2.208 3.058 -1.699 1.00 0.00 C ATOM 278 CD1 PHE A 21 -3.008 2.355 -0.813 1.00 0.00 C ATOM 279 CD2 PHE A 21 -2.078 2.587 -2.996 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.666 1.207 -1.212 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.733 1.440 -3.400 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.528 0.748 -2.507 1.00 0.00 C ATOM 0 H PHE A 21 -1.452 6.145 -3.212 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.363 5.355 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.585 4.419 -1.852 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.189 4.194 -0.223 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.119 2.708 0.202 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.457 3.123 -3.699 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.288 0.669 -0.511 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.624 1.084 -4.414 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.040 -0.150 -2.821 1.00 0.00 H new ATOM 292 N SER A 22 -2.329 6.764 0.711 1.00 0.00 N ATOM 293 CA SER A 22 -1.893 7.772 1.670 1.00 0.00 C ATOM 294 C SER A 22 -0.420 7.585 2.022 1.00 0.00 C ATOM 295 O SER A 22 0.000 6.503 2.434 1.00 0.00 O ATOM 296 CB SER A 22 -2.745 7.703 2.938 1.00 0.00 C ATOM 297 OG SER A 22 -4.024 8.274 2.725 1.00 0.00 O ATOM 0 H SER A 22 -3.073 6.154 1.050 1.00 0.00 H new ATOM 0 HA SER A 22 -2.018 8.753 1.211 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.854 6.664 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.239 8.228 3.749 1.00 0.00 H new ATOM 0 HG SER A 22 -4.550 8.216 3.550 1.00 0.00 H new ATOM 303 N LYS A 23 0.361 8.647 1.856 1.00 0.00 N ATOM 304 CA LYS A 23 1.787 8.603 2.157 1.00 0.00 C ATOM 305 C LYS A 23 2.035 7.985 3.529 1.00 0.00 C ATOM 306 O LYS A 23 2.990 7.231 3.716 1.00 0.00 O ATOM 307 CB LYS A 23 2.384 10.012 2.105 1.00 0.00 C ATOM 308 CG LYS A 23 3.879 10.029 1.841 1.00 0.00 C ATOM 309 CD LYS A 23 4.320 11.345 1.221 1.00 0.00 C ATOM 310 CE LYS A 23 5.833 11.499 1.260 1.00 0.00 C ATOM 311 NZ LYS A 23 6.248 12.924 1.137 1.00 0.00 N ATOM 0 H LYS A 23 0.030 9.549 1.514 1.00 0.00 H new ATOM 0 HA LYS A 23 2.272 7.981 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.879 10.583 1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.185 10.517 3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.416 9.868 2.775 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.142 9.206 1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.974 11.396 0.189 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.855 12.174 1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.216 11.088 2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.278 10.920 0.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.286 12.987 1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.904 13.309 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.844 13.472 1.923 1.00 0.00 H new ATOM 325 N GLU A 24 1.168 8.307 4.484 1.00 0.00 N ATOM 326 CA GLU A 24 1.295 7.782 5.838 1.00 0.00 C ATOM 327 C GLU A 24 1.079 6.271 5.858 1.00 0.00 C ATOM 328 O GLU A 24 1.832 5.534 6.494 1.00 0.00 O ATOM 329 CB GLU A 24 0.290 8.464 6.769 1.00 0.00 C ATOM 330 CG GLU A 24 0.202 7.823 8.144 1.00 0.00 C ATOM 331 CD GLU A 24 -0.930 8.388 8.980 1.00 0.00 C ATOM 332 OE1 GLU A 24 -0.881 9.592 9.307 1.00 0.00 O ATOM 333 OE2 GLU A 24 -1.864 7.626 9.307 1.00 0.00 O ATOM 0 H GLU A 24 0.371 8.928 4.345 1.00 0.00 H new ATOM 0 HA GLU A 24 2.305 7.992 6.189 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.566 9.512 6.883 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.696 8.443 6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.064 6.748 8.031 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.145 7.970 8.670 1.00 0.00 H new ATOM 340 N ALA A 25 0.044 5.818 5.158 1.00 0.00 N ATOM 341 CA ALA A 25 -0.270 4.396 5.093 1.00 0.00 C ATOM 342 C ALA A 25 0.824 3.624 4.365 1.00 0.00 C ATOM 343 O ALA A 25 1.304 2.600 4.851 1.00 0.00 O ATOM 344 CB ALA A 25 -1.613 4.183 4.410 1.00 0.00 C ATOM 0 H ALA A 25 -0.591 6.415 4.628 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.329 4.016 6.113 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.835 3.117 4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.393 4.694 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.574 4.585 3.398 1.00 0.00 H new ATOM 350 N SER A 26 1.215 4.121 3.195 1.00 0.00 N ATOM 351 CA SER A 26 2.250 3.475 2.398 1.00 0.00 C ATOM 352 C SER A 26 3.588 3.487 3.131 1.00 0.00 C ATOM 353 O SER A 26 4.329 2.504 3.109 1.00 0.00 O ATOM 354 CB SER A 26 2.392 4.174 1.044 1.00 0.00 C ATOM 355 OG SER A 26 1.234 3.985 0.249 1.00 0.00 O ATOM 0 H SER A 26 0.830 4.969 2.779 1.00 0.00 H new ATOM 0 HA SER A 26 1.954 2.439 2.235 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.562 5.240 1.197 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.265 3.784 0.520 1.00 0.00 H new ATOM 0 HG SER A 26 1.278 4.568 -0.538 1.00 0.00 H new ATOM 361 N ARG A 27 3.890 4.607 3.780 1.00 0.00 N ATOM 362 CA ARG A 27 5.138 4.748 4.520 1.00 0.00 C ATOM 363 C ARG A 27 5.244 3.691 5.615 1.00 0.00 C ATOM 364 O ARG A 27 6.198 2.915 5.651 1.00 0.00 O ATOM 365 CB ARG A 27 5.236 6.146 5.134 1.00 0.00 C ATOM 366 CG ARG A 27 6.394 6.305 6.105 1.00 0.00 C ATOM 367 CD ARG A 27 6.562 7.752 6.541 1.00 0.00 C ATOM 368 NE ARG A 27 7.139 8.578 5.484 1.00 0.00 N ATOM 369 CZ ARG A 27 7.467 9.855 5.646 1.00 0.00 C ATOM 370 NH1 ARG A 27 7.275 10.449 6.816 1.00 0.00 N ATOM 371 NH2 ARG A 27 7.987 10.541 4.636 1.00 0.00 N ATOM 0 H ARG A 27 3.288 5.430 3.808 1.00 0.00 H new ATOM 0 HA ARG A 27 5.963 4.606 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.341 6.879 4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.304 6.372 5.653 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.225 5.678 6.980 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.314 5.956 5.636 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.593 8.158 6.830 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.201 7.793 7.423 1.00 0.00 H new ATOM 0 HE ARG A 27 7.299 8.151 4.572 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.875 9.925 7.594 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.528 11.430 6.938 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.135 10.088 3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.239 11.522 4.761 1.00 0.00 H new ATOM 385 N GLN A 28 4.258 3.670 6.507 1.00 0.00 N ATOM 386 CA GLN A 28 4.242 2.709 7.604 1.00 0.00 C ATOM 387 C GLN A 28 4.340 1.281 7.078 1.00 0.00 C ATOM 388 O GLN A 28 5.266 0.546 7.419 1.00 0.00 O ATOM 389 CB GLN A 28 2.968 2.873 8.434 1.00 0.00 C ATOM 390 CG GLN A 28 2.921 1.976 9.660 1.00 0.00 C ATOM 391 CD GLN A 28 3.581 2.606 10.870 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.151 3.655 11.351 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.633 1.968 11.371 1.00 0.00 N ATOM 0 H GLN A 28 3.461 4.307 6.491 1.00 0.00 H new ATOM 0 HA GLN A 28 5.108 2.904 8.237 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.882 3.912 8.751 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.104 2.659 7.804 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.882 1.745 9.897 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.414 1.031 9.433 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.956 1.101 10.941 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.118 2.345 12.186 1.00 0.00 H new ATOM 402 N ALA A 29 3.378 0.894 6.246 1.00 0.00 N ATOM 403 CA ALA A 29 3.358 -0.445 5.672 1.00 0.00 C ATOM 404 C ALA A 29 4.761 -0.896 5.279 1.00 0.00 C ATOM 405 O ALA A 29 5.285 -1.870 5.820 1.00 0.00 O ATOM 406 CB ALA A 29 2.430 -0.489 4.467 1.00 0.00 C ATOM 0 H ALA A 29 2.603 1.489 5.955 1.00 0.00 H new ATOM 0 HA ALA A 29 2.984 -1.133 6.430 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.425 -1.495 4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.420 -0.219 4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.779 0.216 3.713 1.00 0.00 H new ATOM 412 N LEU A 30 5.363 -0.182 4.335 1.00 0.00 N ATOM 413 CA LEU A 30 6.706 -0.508 3.868 1.00 0.00 C ATOM 414 C LEU A 30 7.621 -0.851 5.040 1.00 0.00 C ATOM 415 O LEU A 30 8.306 -1.874 5.027 1.00 0.00 O ATOM 416 CB LEU A 30 7.291 0.662 3.076 1.00 0.00 C ATOM 417 CG LEU A 30 6.950 0.700 1.586 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.099 2.112 1.040 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.831 -0.269 0.811 1.00 0.00 C ATOM 0 H LEU A 30 4.943 0.627 3.878 1.00 0.00 H new ATOM 0 HA LEU A 30 6.636 -1.380 3.217 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.947 1.591 3.531 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.376 0.639 3.180 1.00 0.00 H new ATOM 0 HG LEU A 30 5.912 0.392 1.463 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.852 2.119 -0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.425 2.782 1.574 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.127 2.448 1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.574 -0.228 -0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.877 0.007 0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.674 -1.281 1.184 1.00 0.00 H new ATOM 431 N MET A 31 7.626 0.010 6.052 1.00 0.00 N ATOM 432 CA MET A 31 8.454 -0.204 7.233 1.00 0.00 C ATOM 433 C MET A 31 8.080 -1.508 7.931 1.00 0.00 C ATOM 434 O MET A 31 8.946 -2.227 8.429 1.00 0.00 O ATOM 435 CB MET A 31 8.308 0.968 8.205 1.00 0.00 C ATOM 436 CG MET A 31 8.501 2.327 7.551 1.00 0.00 C ATOM 437 SD MET A 31 7.618 3.643 8.411 1.00 0.00 S ATOM 438 CE MET A 31 8.749 3.987 9.756 1.00 0.00 C ATOM 0 H MET A 31 7.066 0.862 6.078 1.00 0.00 H new ATOM 0 HA MET A 31 9.493 -0.271 6.909 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.319 0.930 8.661 1.00 0.00 H new ATOM 0 HB3 MET A 31 9.034 0.855 9.010 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.564 2.565 7.524 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.159 2.280 6.517 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.341 4.783 10.380 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.884 3.088 10.357 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.711 4.300 9.351 1.00 0.00 H new ATOM 448 N ASP A 32 6.786 -1.806 7.962 1.00 0.00 N ATOM 449 CA ASP A 32 6.297 -3.024 8.599 1.00 0.00 C ATOM 450 C ASP A 32 6.698 -4.256 7.793 1.00 0.00 C ATOM 451 O ASP A 32 7.036 -5.296 8.358 1.00 0.00 O ATOM 452 CB ASP A 32 4.776 -2.971 8.749 1.00 0.00 C ATOM 453 CG ASP A 32 4.346 -2.338 10.059 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.311 -3.055 11.081 1.00 0.00 O ATOM 455 OD2 ASP A 32 4.044 -1.127 10.061 1.00 0.00 O ATOM 0 H ASP A 32 6.057 -1.221 7.554 1.00 0.00 H new ATOM 0 HA ASP A 32 6.750 -3.095 9.588 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.351 -2.406 7.919 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.372 -3.981 8.687 1.00 0.00 H new ATOM 460 N ASN A 33 6.656 -4.132 6.471 1.00 0.00 N ATOM 461 CA ASN A 33 7.014 -5.236 5.588 1.00 0.00 C ATOM 462 C ASN A 33 8.470 -5.129 5.146 1.00 0.00 C ATOM 463 O ASN A 33 8.842 -5.611 4.076 1.00 0.00 O ATOM 464 CB ASN A 33 6.097 -5.254 4.363 1.00 0.00 C ATOM 465 CG ASN A 33 4.637 -5.419 4.736 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.036 -6.465 4.490 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.058 -4.384 5.334 1.00 0.00 N ATOM 0 H ASN A 33 6.378 -3.278 5.987 1.00 0.00 H new ATOM 0 HA ASN A 33 6.889 -6.167 6.141 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.224 -4.327 3.804 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.394 -6.068 3.702 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.077 -4.437 5.609 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.594 -3.536 5.519 1.00 0.00 H new ATOM 474 N GLY A 34 9.291 -4.496 5.978 1.00 0.00 N ATOM 475 CA GLY A 34 10.697 -4.338 5.656 1.00 0.00 C ATOM 476 C GLY A 34 10.913 -3.680 4.307 1.00 0.00 C ATOM 477 O GLY A 34 11.394 -4.315 3.370 1.00 0.00 O ATOM 0 H GLY A 34 9.007 -4.090 6.870 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.179 -3.740 6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.180 -5.315 5.662 1.00 0.00 H new ATOM 481 N ASN A 35 10.553 -2.404 4.208 1.00 0.00 N ATOM 482 CA ASN A 35 10.708 -1.661 2.963 1.00 0.00 C ATOM 483 C ASN A 35 10.357 -2.534 1.761 1.00 0.00 C ATOM 484 O ASN A 35 11.042 -2.505 0.740 1.00 0.00 O ATOM 485 CB ASN A 35 12.141 -1.142 2.829 1.00 0.00 C ATOM 486 CG ASN A 35 12.654 -0.522 4.115 1.00 0.00 C ATOM 487 OD1 ASN A 35 13.123 -1.224 5.011 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.566 0.799 4.211 1.00 0.00 N ATOM 0 H ASN A 35 10.152 -1.864 4.975 1.00 0.00 H new ATOM 0 HA ASN A 35 10.023 -0.814 2.987 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.796 -1.963 2.538 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.183 -0.402 2.030 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.894 1.272 5.053 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.170 1.341 3.443 1.00 0.00 H new ATOM 495 N ASN A 36 9.286 -3.309 1.892 1.00 0.00 N ATOM 496 CA ASN A 36 8.844 -4.190 0.817 1.00 0.00 C ATOM 497 C ASN A 36 7.911 -3.454 -0.140 1.00 0.00 C ATOM 498 O ASN A 36 6.718 -3.304 0.130 1.00 0.00 O ATOM 499 CB ASN A 36 8.135 -5.417 1.395 1.00 0.00 C ATOM 500 CG ASN A 36 9.100 -6.542 1.717 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.317 -6.356 1.700 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.558 -7.718 2.013 1.00 0.00 N ATOM 0 H ASN A 36 8.708 -3.345 2.732 1.00 0.00 H new ATOM 0 HA ASN A 36 9.724 -4.515 0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.599 -5.131 2.300 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.391 -5.773 0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.156 -8.513 2.239 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.544 -7.826 2.015 1.00 0.00 H new ATOM 509 N LEU A 37 8.461 -2.998 -1.259 1.00 0.00 N ATOM 510 CA LEU A 37 7.679 -2.278 -2.259 1.00 0.00 C ATOM 511 C LEU A 37 6.380 -3.015 -2.568 1.00 0.00 C ATOM 512 O LEU A 37 5.300 -2.427 -2.536 1.00 0.00 O ATOM 513 CB LEU A 37 8.494 -2.099 -3.541 1.00 0.00 C ATOM 514 CG LEU A 37 7.761 -1.455 -4.718 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.503 0.019 -4.444 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.557 -1.629 -6.002 1.00 0.00 C ATOM 0 H LEU A 37 9.446 -3.114 -1.498 1.00 0.00 H new ATOM 0 HA LEU A 37 7.431 -1.297 -1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.370 -1.493 -3.309 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.857 -3.077 -3.856 1.00 0.00 H new ATOM 0 HG LEU A 37 6.800 -1.955 -4.840 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.981 0.461 -5.293 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.891 0.121 -3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.453 0.533 -4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.020 -1.164 -6.829 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.533 -1.156 -5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.690 -2.691 -6.207 1.00 0.00 H new ATOM 528 N GLU A 38 6.494 -4.306 -2.864 1.00 0.00 N ATOM 529 CA GLU A 38 5.328 -5.123 -3.177 1.00 0.00 C ATOM 530 C GLU A 38 4.482 -5.365 -1.930 1.00 0.00 C ATOM 531 O GLU A 38 3.361 -4.871 -1.821 1.00 0.00 O ATOM 532 CB GLU A 38 5.761 -6.461 -3.780 1.00 0.00 C ATOM 533 CG GLU A 38 5.898 -6.431 -5.293 1.00 0.00 C ATOM 534 CD GLU A 38 6.948 -7.398 -5.804 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.150 -7.139 -5.587 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.567 -8.415 -6.421 1.00 0.00 O ATOM 0 H GLU A 38 7.381 -4.808 -2.894 1.00 0.00 H new ATOM 0 HA GLU A 38 4.724 -4.583 -3.906 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.715 -6.755 -3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.035 -7.226 -3.504 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.936 -6.672 -5.746 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.155 -5.420 -5.611 1.00 0.00 H new ATOM 543 N ALA A 39 5.029 -6.131 -0.991 1.00 0.00 N ATOM 544 CA ALA A 39 4.327 -6.438 0.249 1.00 0.00 C ATOM 545 C ALA A 39 3.518 -5.240 0.733 1.00 0.00 C ATOM 546 O ALA A 39 2.412 -5.394 1.249 1.00 0.00 O ATOM 547 CB ALA A 39 5.315 -6.878 1.319 1.00 0.00 C ATOM 0 H ALA A 39 5.956 -6.550 -1.066 1.00 0.00 H new ATOM 0 HA ALA A 39 3.633 -7.255 0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.777 -7.104 2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.845 -7.768 0.981 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.031 -6.077 1.504 1.00 0.00 H new ATOM 553 N ALA A 40 4.077 -4.046 0.563 1.00 0.00 N ATOM 554 CA ALA A 40 3.407 -2.822 0.981 1.00 0.00 C ATOM 555 C ALA A 40 1.962 -2.793 0.493 1.00 0.00 C ATOM 556 O ALA A 40 1.025 -2.827 1.292 1.00 0.00 O ATOM 557 CB ALA A 40 4.163 -1.605 0.471 1.00 0.00 C ATOM 0 H ALA A 40 4.993 -3.901 0.138 1.00 0.00 H new ATOM 0 HA ALA A 40 3.396 -2.798 2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.651 -0.698 0.791 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.176 -1.611 0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.205 -1.633 -0.618 1.00 0.00 H new ATOM 563 N LEU A 41 1.789 -2.729 -0.822 1.00 0.00 N ATOM 564 CA LEU A 41 0.457 -2.694 -1.418 1.00 0.00 C ATOM 565 C LEU A 41 -0.423 -3.802 -0.847 1.00 0.00 C ATOM 566 O LEU A 41 -1.521 -3.544 -0.356 1.00 0.00 O ATOM 567 CB LEU A 41 0.553 -2.835 -2.938 1.00 0.00 C ATOM 568 CG LEU A 41 0.845 -1.550 -3.714 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.607 -1.861 -4.993 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.448 -0.811 -4.027 1.00 0.00 C ATOM 0 H LEU A 41 2.554 -2.700 -1.496 1.00 0.00 H new ATOM 0 HA LEU A 41 0.002 -1.733 -1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.334 -3.560 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.385 -3.252 -3.304 1.00 0.00 H new ATOM 0 HG LEU A 41 1.467 -0.906 -3.093 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.806 -0.935 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.551 -2.347 -4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.011 -2.525 -5.619 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.221 0.101 -4.579 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.095 -1.449 -4.629 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.955 -0.555 -3.097 1.00 0.00 H new ATOM 582 N ASN A 42 0.068 -5.035 -0.915 1.00 0.00 N ATOM 583 CA ASN A 42 -0.674 -6.182 -0.404 1.00 0.00 C ATOM 584 C ASN A 42 -1.414 -5.822 0.881 1.00 0.00 C ATOM 585 O ASN A 42 -2.638 -5.930 0.956 1.00 0.00 O ATOM 586 CB ASN A 42 0.274 -7.355 -0.147 1.00 0.00 C ATOM 587 CG ASN A 42 1.081 -7.726 -1.377 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.731 -8.655 -2.106 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.167 -7.000 -1.613 1.00 0.00 N ATOM 0 H ASN A 42 0.976 -5.266 -1.319 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.407 -6.473 -1.156 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.953 -7.098 0.666 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.303 -8.220 0.180 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.749 -7.203 -2.425 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.419 -6.239 -0.982 1.00 0.00 H new ATOM 596 N VAL A 43 -0.663 -5.393 1.890 1.00 0.00 N ATOM 597 CA VAL A 43 -1.248 -5.016 3.172 1.00 0.00 C ATOM 598 C VAL A 43 -2.257 -3.886 3.003 1.00 0.00 C ATOM 599 O VAL A 43 -3.405 -3.994 3.436 1.00 0.00 O ATOM 600 CB VAL A 43 -0.165 -4.577 4.175 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.800 -4.108 5.475 1.00 0.00 C ATOM 602 CG2 VAL A 43 0.816 -5.712 4.430 1.00 0.00 C ATOM 0 H VAL A 43 0.352 -5.298 1.845 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.756 -5.898 3.561 1.00 0.00 H new ATOM 0 HB VAL A 43 0.386 -3.740 3.745 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.019 -3.802 6.171 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.459 -3.263 5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.377 -4.922 5.912 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.575 -5.384 5.141 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.282 -6.570 4.839 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.295 -5.996 3.493 1.00 0.00 H new ATOM 612 N LEU A 44 -1.822 -2.801 2.372 1.00 0.00 N ATOM 613 CA LEU A 44 -2.688 -1.649 2.145 1.00 0.00 C ATOM 614 C LEU A 44 -4.017 -2.079 1.533 1.00 0.00 C ATOM 615 O LEU A 44 -5.063 -1.496 1.821 1.00 0.00 O ATOM 616 CB LEU A 44 -1.995 -0.638 1.229 1.00 0.00 C ATOM 617 CG LEU A 44 -0.736 0.023 1.790 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.173 0.485 0.661 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.103 1.191 2.693 1.00 0.00 C ATOM 0 H LEU A 44 -0.875 -2.695 2.008 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.888 -1.180 3.109 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.733 -1.141 0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.711 0.145 0.978 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.197 -0.714 2.385 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.064 0.953 1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.464 -0.372 0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.357 1.206 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.194 1.649 3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.665 1.930 2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.713 0.832 3.522 1.00 0.00 H new ATOM 631 N LEU A 45 -3.970 -3.103 0.689 1.00 0.00 N ATOM 632 CA LEU A 45 -5.171 -3.614 0.037 1.00 0.00 C ATOM 633 C LEU A 45 -5.964 -4.512 0.982 1.00 0.00 C ATOM 634 O LEU A 45 -7.095 -4.197 1.352 1.00 0.00 O ATOM 635 CB LEU A 45 -4.799 -4.389 -1.228 1.00 0.00 C ATOM 636 CG LEU A 45 -3.991 -3.619 -2.273 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.386 -4.575 -3.290 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.864 -2.583 -2.966 1.00 0.00 C ATOM 0 H LEU A 45 -3.113 -3.596 0.440 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.795 -2.763 -0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.230 -5.271 -0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.717 -4.743 -1.696 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.179 -3.099 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.815 -4.009 -4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.727 -5.278 -2.781 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.183 -5.123 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.272 -2.045 -3.706 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.697 -3.082 -3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.249 -1.879 -2.228 1.00 0.00 H new ATOM 650 N THR A 46 -5.361 -5.631 1.372 1.00 0.00 N ATOM 651 CA THR A 46 -6.009 -6.573 2.275 1.00 0.00 C ATOM 652 C THR A 46 -6.865 -5.847 3.306 1.00 0.00 C ATOM 653 O THR A 46 -7.966 -6.289 3.635 1.00 0.00 O ATOM 654 CB THR A 46 -4.976 -7.450 3.008 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.980 -6.623 3.623 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.311 -8.422 2.046 1.00 0.00 C ATOM 0 H THR A 46 -4.425 -5.907 1.076 1.00 0.00 H new ATOM 0 HA THR A 46 -6.646 -7.210 1.662 1.00 0.00 H new ATOM 0 HB THR A 46 -5.497 -8.023 3.775 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.129 -5.688 3.369 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.586 -9.030 2.587 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.067 -9.069 1.601 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.802 -7.865 1.259 1.00 0.00 H new