USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 Set 1.1: A 7 THR OG1 : rot 109:sc= 0.213 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.047 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 172:sc= 0.819 (180deg=-0.102) USER MOD Set 2.2: A 12 THR OG1 : rot 161:sc= 0.752 USER MOD Single : A 1 MET CE :methyl -156:sc= -0.137 (180deg=-0.377) USER MOD Single : A 1 MET N :NH3+ 136:sc= 1.16 (180deg=0.893) USER MOD Single : A 2 GLN : amide:sc=-0.00748 X(o=-0.0075,f=-0.0075) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.25 (180deg=1.11) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0104 K(o=-0.01,f=-1.5!) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= 1.27 (180deg=1.12) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0574 K(o=-0.057,f=-0.98) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.00994 K(o=-0.0099,f=-1.6) USER MOD Single : A 41 GLN : amide:sc= 1.96 K(o=2,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -55:sc= 1.2 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 100:sc= 0.517 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0114 X(o=-0.011,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 67:sc= 1.31 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0288 USER MOD Single : A 68 HIS : no HE2:sc= 0.419 K(o=0.42,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.119 -6.936 -4.564 1.00 9.67 N ATOM 2 CA MET A 1 11.639 -7.520 -3.233 1.00 10.38 C ATOM 3 C MET A 1 10.222 -7.989 -3.071 1.00 9.62 C ATOM 4 O MET A 1 9.412 -7.822 -3.964 1.00 9.62 O ATOM 5 CB MET A 1 12.017 -6.569 -2.129 1.00 13.77 C ATOM 6 CG MET A 1 11.215 -5.220 -2.174 1.00 16.29 C ATOM 7 SD MET A 1 12.167 -3.897 -1.184 1.00 17.17 S ATOM 8 CE MET A 1 10.712 -2.987 -0.687 1.00 16.11 C ATOM 0 H1 MET A 1 12.688 -6.084 -4.384 1.00 9.67 H new ATOM 0 H2 MET A 1 12.699 -7.641 -5.063 1.00 9.67 H new ATOM 0 H3 MET A 1 11.297 -6.686 -5.150 1.00 9.67 H new ATOM 0 HA MET A 1 12.157 -8.478 -3.194 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.848 -7.053 -1.167 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.083 -6.353 -2.194 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.083 -4.895 -3.206 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.219 -5.360 -1.754 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.986 -1.956 -0.464 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.980 -3.002 -1.495 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.281 -3.448 0.202 1.00 16.11 H new ATOM 20 N GLN A 2 9.937 -8.728 -2.005 1.00 9.27 N ATOM 21 CA GLN A 2 8.679 -9.057 -1.512 1.00 9.07 C ATOM 22 C GLN A 2 8.290 -8.228 -0.352 1.00 8.72 C ATOM 23 O GLN A 2 9.130 -7.886 0.521 1.00 8.22 O ATOM 24 CB GLN A 2 8.774 -10.599 -1.181 1.00 14.46 C ATOM 25 CG GLN A 2 7.351 -11.183 -1.150 1.00 17.01 C ATOM 26 CD GLN A 2 7.431 -12.741 -1.214 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.994 -13.266 -2.250 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.911 -13.460 -0.173 1.00 19.49 N ATOM 0 H GLN A 2 10.680 -9.133 -1.436 1.00 9.27 H new ATOM 0 HA GLN A 2 7.888 -8.856 -2.234 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.377 -11.111 -1.932 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.266 -10.750 -0.220 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.837 -10.871 -0.241 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.771 -10.802 -1.991 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.260 -12.983 0.658 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.924 -14.479 -0.220 1.00 19.49 H new ATOM 37 N ILE A 3 6.960 -7.833 -0.294 1.00 5.87 N ATOM 38 CA ILE A 3 6.367 -7.113 0.784 1.00 5.07 C ATOM 39 C ILE A 3 4.979 -7.590 1.157 1.00 4.01 C ATOM 40 O ILE A 3 4.318 -8.166 0.343 1.00 4.61 O ATOM 41 CB ILE A 3 6.331 -5.597 0.568 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.692 -5.304 -0.828 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.688 -4.963 0.901 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.799 -4.066 -0.891 1.00 10.83 C ATOM 0 H ILE A 3 6.299 -8.039 -1.043 1.00 5.87 H new ATOM 0 HA ILE A 3 7.037 -7.330 1.616 1.00 5.07 H new ATOM 0 HB ILE A 3 5.675 -5.085 1.272 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.493 -5.192 -1.559 1.00 4.72 H new ATOM 0 HG13 ILE A 3 5.104 -6.171 -1.129 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.636 -3.886 0.739 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.937 -5.162 1.943 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.457 -5.390 0.257 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.406 -3.952 -1.901 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.972 -4.178 -0.190 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.381 -3.183 -0.627 1.00 10.83 H new ATOM 56 N PHE A 4 4.580 -7.490 2.478 1.00 4.55 N ATOM 57 CA PHE A 4 3.348 -8.048 2.968 1.00 4.68 C ATOM 58 C PHE A 4 2.406 -6.865 3.276 1.00 5.30 C ATOM 59 O PHE A 4 2.831 -5.800 3.654 1.00 5.58 O ATOM 60 CB PHE A 4 3.538 -8.921 4.210 1.00 4.83 C ATOM 61 CG PHE A 4 4.682 -9.904 3.973 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.523 -11.108 3.289 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.890 -9.612 4.597 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.571 -12.036 3.229 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.929 -10.574 4.566 1.00 10.61 C ATOM 66 CZ PHE A 4 6.760 -11.826 3.933 1.00 8.90 C ATOM 0 H PHE A 4 5.130 -7.015 3.194 1.00 4.55 H new ATOM 0 HA PHE A 4 2.929 -8.709 2.209 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.755 -8.296 5.077 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.618 -9.463 4.430 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.585 -11.327 2.801 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.034 -8.666 5.098 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.458 -12.927 2.630 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.873 -10.345 5.038 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.520 -12.591 3.991 1.00 8.90 H new ATOM 76 N VAL A 5 1.056 -6.991 3.046 1.00 4.44 N ATOM 77 CA VAL A 5 0.106 -5.944 3.418 1.00 3.87 C ATOM 78 C VAL A 5 -0.905 -6.608 4.330 1.00 4.93 C ATOM 79 O VAL A 5 -1.309 -7.677 3.970 1.00 6.84 O ATOM 80 CB VAL A 5 -0.651 -5.407 2.229 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.945 -4.598 2.485 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.312 -4.479 1.499 1.00 9.13 C ATOM 0 H VAL A 5 0.629 -7.807 2.608 1.00 4.44 H new ATOM 0 HA VAL A 5 0.645 -5.115 3.876 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.990 -6.291 1.688 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.371 -4.282 1.533 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.665 -5.221 3.016 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.712 -3.720 3.087 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.182 -4.057 0.624 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.617 -3.673 2.167 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.191 -5.042 1.184 1.00 9.13 H new ATOM 92 N LYS A 6 -1.207 -5.989 5.456 1.00 6.04 N ATOM 93 CA LYS A 6 -2.102 -6.570 6.405 1.00 6.12 C ATOM 94 C LYS A 6 -3.308 -5.697 6.570 1.00 6.57 C ATOM 95 O LYS A 6 -3.217 -4.472 6.617 1.00 5.76 O ATOM 96 CB LYS A 6 -1.465 -6.844 7.768 1.00 7.45 C ATOM 97 CG LYS A 6 -1.261 -8.323 8.035 1.00 11.12 C ATOM 98 CD LYS A 6 -0.388 -8.598 9.287 1.00 14.54 C ATOM 99 CE LYS A 6 -0.369 -10.045 9.779 1.00 18.84 C ATOM 100 NZ LYS A 6 0.202 -10.842 8.699 1.00 20.55 N ATOM 0 H LYS A 6 -0.836 -5.078 5.725 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.387 -7.541 6.001 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.504 -6.333 7.824 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.096 -6.422 8.550 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.232 -8.801 8.164 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.793 -8.783 7.164 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.636 -8.295 9.067 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.740 -7.962 10.099 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.227 -10.138 10.687 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.376 -10.385 10.022 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.363 -11.814 9.032 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.455 -10.857 7.893 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.106 -10.424 8.400 1.00 20.55 H new ATOM 114 N THR A 7 -4.523 -6.321 6.659 1.00 7.41 N ATOM 115 CA THR A 7 -5.798 -5.551 6.702 1.00 7.48 C ATOM 116 C THR A 7 -6.477 -5.648 8.050 1.00 8.75 C ATOM 117 O THR A 7 -6.186 -6.627 8.784 1.00 8.58 O ATOM 118 CB THR A 7 -6.771 -5.993 5.609 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.481 -7.193 5.871 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.069 -6.316 4.257 1.00 9.17 C ATOM 0 H THR A 7 -4.641 -7.333 6.701 1.00 7.41 H new ATOM 0 HA THR A 7 -5.523 -4.511 6.526 1.00 7.48 H new ATOM 0 HB THR A 7 -7.435 -5.129 5.573 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.423 -6.985 6.043 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.815 -6.623 3.524 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.549 -5.429 3.896 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.351 -7.123 4.404 1.00 9.17 H new ATOM 128 N LEU A 8 -7.345 -4.643 8.455 1.00 9.84 N ATOM 129 CA LEU A 8 -8.065 -4.594 9.768 1.00 14.15 C ATOM 130 C LEU A 8 -9.093 -5.716 9.937 1.00 17.37 C ATOM 131 O LEU A 8 -9.474 -6.187 10.999 1.00 17.01 O ATOM 132 CB LEU A 8 -8.786 -3.267 10.079 1.00 16.63 C ATOM 133 CG LEU A 8 -7.864 -2.024 10.468 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.700 -0.799 10.742 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.079 -2.333 11.728 1.00 18.59 C ATOM 0 H LEU A 8 -7.557 -3.841 7.862 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.242 -4.713 10.473 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.380 -2.990 9.208 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.484 -3.443 10.898 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.194 -1.838 9.629 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.049 0.035 11.005 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.274 -0.544 9.851 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.382 -1.001 11.568 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.453 -1.479 11.985 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.770 -2.536 12.546 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.449 -3.207 11.559 1.00 18.59 H new ATOM 147 N THR A 9 -9.554 -6.254 8.805 1.00 18.33 N ATOM 148 CA THR A 9 -10.259 -7.493 8.730 1.00 19.24 C ATOM 149 C THR A 9 -9.381 -8.755 8.472 1.00 19.48 C ATOM 150 O THR A 9 -9.771 -9.796 7.906 1.00 23.14 O ATOM 151 CB THR A 9 -11.368 -7.248 7.708 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.732 -6.853 6.495 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.250 -6.119 8.209 1.00 19.70 C ATOM 0 H THR A 9 -9.432 -5.808 7.896 1.00 18.33 H new ATOM 0 HA THR A 9 -10.671 -7.765 9.702 1.00 19.24 H new ATOM 0 HB THR A 9 -11.979 -8.138 7.555 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.411 -6.687 5.809 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.047 -5.933 7.489 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.686 -6.396 9.169 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.652 -5.216 8.330 1.00 19.70 H new ATOM 161 N GLY A 10 -8.128 -8.617 8.979 1.00 19.43 N ATOM 162 CA GLY A 10 -7.253 -9.687 9.303 1.00 18.74 C ATOM 163 C GLY A 10 -6.666 -10.446 8.150 1.00 17.62 C ATOM 164 O GLY A 10 -6.116 -11.480 8.387 1.00 19.74 O ATOM 0 H GLY A 10 -7.718 -7.702 9.167 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.434 -9.288 9.901 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.795 -10.391 9.934 1.00 18.74 H new ATOM 168 N LYS A 11 -6.693 -10.022 6.940 1.00 13.56 N ATOM 169 CA LYS A 11 -6.071 -10.687 5.861 1.00 11.91 C ATOM 170 C LYS A 11 -4.603 -10.210 5.709 1.00 10.18 C ATOM 171 O LYS A 11 -4.186 -9.177 6.245 1.00 9.10 O ATOM 172 CB LYS A 11 -6.914 -10.505 4.559 1.00 13.43 C ATOM 173 CG LYS A 11 -6.718 -11.546 3.465 1.00 16.69 C ATOM 174 CD LYS A 11 -7.593 -11.309 2.203 1.00 17.92 C ATOM 175 CE LYS A 11 -7.247 -12.392 1.193 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.321 -12.480 0.174 1.00 21.93 N ATOM 0 H LYS A 11 -7.171 -9.164 6.665 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.030 -11.758 6.061 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.968 -10.496 4.835 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.686 -9.525 4.140 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.669 -11.555 3.170 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.944 -12.532 3.871 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.652 -11.348 2.459 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.402 -10.321 1.785 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.294 -12.166 0.714 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.131 -13.351 1.698 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.004 -13.081 -0.613 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.174 -12.893 0.603 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.539 -11.528 -0.183 1.00 21.93 H new ATOM 190 N THR A 12 -3.862 -10.942 4.933 1.00 9.63 N ATOM 191 CA THR A 12 -2.480 -10.640 4.547 1.00 9.85 C ATOM 192 C THR A 12 -2.432 -10.824 3.083 1.00 11.66 C ATOM 193 O THR A 12 -2.965 -11.795 2.544 1.00 12.33 O ATOM 194 CB THR A 12 -1.418 -11.537 5.215 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.624 -11.553 6.582 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.049 -10.843 5.095 1.00 9.63 C ATOM 0 H THR A 12 -4.203 -11.811 4.522 1.00 9.63 H new ATOM 0 HA THR A 12 -2.235 -9.630 4.874 1.00 9.85 H new ATOM 0 HB THR A 12 -1.468 -12.523 4.753 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.172 -12.331 6.972 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.716 -11.463 5.562 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.195 -10.698 4.042 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.087 -9.875 5.595 1.00 9.63 H new ATOM 204 N ILE A 13 -1.790 -9.883 2.364 1.00 10.42 N ATOM 205 CA ILE A 13 -1.522 -10.161 0.947 1.00 11.84 C ATOM 206 C ILE A 13 -0.069 -9.886 0.648 1.00 10.55 C ATOM 207 O ILE A 13 0.410 -8.812 1.008 1.00 11.92 O ATOM 208 CB ILE A 13 -2.478 -9.476 -0.062 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.611 -7.980 0.333 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.791 -10.265 0.035 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.276 -7.093 -0.681 1.00 16.46 C ATOM 0 H ILE A 13 -1.467 -8.981 2.714 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.735 -11.219 0.797 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.132 -9.484 -1.096 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.172 -7.918 1.265 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.614 -7.587 0.534 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.523 -9.840 -0.652 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.609 -11.307 -0.227 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.175 -10.209 1.054 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.315 -6.072 -0.301 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.707 -7.113 -1.611 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.289 -7.450 -0.868 1.00 16.46 H new ATOM 223 N THR A 14 0.591 -10.862 -0.065 1.00 9.39 N ATOM 224 CA THR A 14 2.022 -10.705 -0.420 1.00 9.63 C ATOM 225 C THR A 14 2.106 -10.050 -1.817 1.00 11.20 C ATOM 226 O THR A 14 1.663 -10.560 -2.844 1.00 11.63 O ATOM 227 CB THR A 14 2.652 -12.087 -0.505 1.00 10.38 C ATOM 228 OG1 THR A 14 2.461 -12.825 0.687 1.00 16.30 O ATOM 229 CG2 THR A 14 4.151 -11.888 -0.613 1.00 11.66 C ATOM 0 H THR A 14 0.162 -11.729 -0.388 1.00 9.39 H new ATOM 0 HA THR A 14 2.535 -10.095 0.324 1.00 9.63 H new ATOM 0 HB THR A 14 2.204 -12.615 -1.347 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.877 -13.707 0.596 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.643 -12.858 -0.676 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.377 -11.307 -1.507 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.512 -11.355 0.267 1.00 11.66 H new ATOM 237 N LEU A 15 2.809 -8.904 -1.960 1.00 8.29 N ATOM 238 CA LEU A 15 3.030 -8.228 -3.219 1.00 9.03 C ATOM 239 C LEU A 15 4.515 -8.353 -3.540 1.00 8.59 C ATOM 240 O LEU A 15 5.334 -8.505 -2.625 1.00 7.79 O ATOM 241 CB LEU A 15 2.631 -6.726 -3.151 1.00 11.08 C ATOM 242 CG LEU A 15 1.305 -6.380 -2.513 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.119 -4.827 -2.367 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.110 -6.964 -3.295 1.00 15.27 C ATOM 0 H LEU A 15 3.242 -8.426 -1.170 1.00 8.29 H new ATOM 0 HA LEU A 15 2.410 -8.684 -3.991 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.413 -6.195 -2.608 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.627 -6.334 -4.168 1.00 11.08 H new ATOM 0 HG LEU A 15 1.324 -6.832 -1.521 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.154 -4.618 -1.905 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.916 -4.422 -1.743 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.158 -4.362 -3.352 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.820 -6.688 -2.798 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.110 -6.567 -4.310 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.194 -8.050 -3.331 1.00 15.27 H new ATOM 256 N GLU A 16 4.889 -8.220 -4.830 1.00 11.04 N ATOM 257 CA GLU A 16 6.235 -8.251 -5.397 1.00 11.50 C ATOM 258 C GLU A 16 6.487 -6.914 -5.985 1.00 10.13 C ATOM 259 O GLU A 16 5.670 -6.314 -6.688 1.00 9.83 O ATOM 260 CB GLU A 16 6.341 -9.380 -6.484 1.00 17.22 C ATOM 261 CG GLU A 16 6.005 -10.826 -5.980 1.00 23.33 C ATOM 262 CD GLU A 16 6.449 -11.860 -7.014 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.125 -11.690 -8.203 1.00 28.90 O ATOM 264 OE2 GLU A 16 7.154 -12.877 -6.709 1.00 28.86 O ATOM 0 H GLU A 16 4.188 -8.076 -5.557 1.00 11.04 H new ATOM 0 HA GLU A 16 6.980 -8.474 -4.633 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.670 -9.134 -7.307 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.353 -9.379 -6.888 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.505 -11.013 -5.030 1.00 23.33 H new ATOM 0 HG3 GLU A 16 4.934 -10.917 -5.800 1.00 23.33 H new ATOM 271 N VAL A 17 7.660 -6.347 -5.563 1.00 8.99 N ATOM 272 CA VAL A 17 7.911 -4.883 -5.742 1.00 8.85 C ATOM 273 C VAL A 17 9.388 -4.693 -5.894 1.00 8.04 C ATOM 274 O VAL A 17 10.137 -5.660 -5.693 1.00 8.99 O ATOM 275 CB VAL A 17 7.406 -3.951 -4.581 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.925 -4.165 -4.267 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.279 -4.237 -3.332 1.00 10.54 C ATOM 0 H VAL A 17 8.419 -6.860 -5.114 1.00 8.99 H new ATOM 0 HA VAL A 17 7.335 -4.584 -6.618 1.00 8.85 H new ATOM 0 HB VAL A 17 7.502 -2.910 -4.890 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.624 -3.498 -3.459 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.330 -3.950 -5.155 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.763 -5.199 -3.963 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.952 -3.604 -2.507 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.176 -5.284 -3.048 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.323 -4.024 -3.561 1.00 10.54 H new ATOM 287 N GLU A 18 9.832 -3.499 -6.291 1.00 7.29 N ATOM 288 CA GLU A 18 11.193 -3.070 -6.126 1.00 7.08 C ATOM 289 C GLU A 18 11.287 -1.734 -5.454 1.00 6.45 C ATOM 290 O GLU A 18 10.233 -1.114 -5.479 1.00 5.28 O ATOM 291 CB GLU A 18 11.919 -3.087 -7.499 1.00 10.28 C ATOM 292 CG GLU A 18 11.371 -2.143 -8.546 1.00 12.65 C ATOM 293 CD GLU A 18 12.226 -2.120 -9.828 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.424 -1.893 -9.799 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.640 -2.507 -10.839 1.00 18.17 O ATOM 0 H GLU A 18 9.236 -2.804 -6.741 1.00 7.29 H new ATOM 0 HA GLU A 18 11.697 -3.772 -5.462 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.970 -2.848 -7.336 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.881 -4.101 -7.896 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.352 -2.438 -8.798 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.318 -1.137 -8.131 1.00 12.65 H new ATOM 302 N PRO A 19 12.375 -1.331 -4.807 1.00 7.24 N ATOM 303 CA PRO A 19 12.298 -0.012 -4.115 1.00 7.07 C ATOM 304 C PRO A 19 11.891 1.254 -4.893 1.00 6.65 C ATOM 305 O PRO A 19 11.451 2.200 -4.201 1.00 6.37 O ATOM 306 CB PRO A 19 13.708 0.108 -3.548 1.00 7.61 C ATOM 307 CG PRO A 19 14.220 -1.306 -3.317 1.00 8.16 C ATOM 308 CD PRO A 19 13.557 -2.065 -4.526 1.00 7.49 C ATOM 0 HA PRO A 19 11.463 -0.031 -3.415 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.357 0.644 -4.240 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.701 0.672 -2.615 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.308 -1.360 -3.343 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.904 -1.707 -2.354 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.222 -2.091 -5.390 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.329 -3.099 -4.268 1.00 7.49 H new ATOM 316 N SER A 20 12.106 1.298 -6.194 1.00 6.80 N ATOM 317 CA SER A 20 11.602 2.415 -6.954 1.00 6.28 C ATOM 318 C SER A 20 10.099 2.428 -7.260 1.00 8.45 C ATOM 319 O SER A 20 9.586 3.430 -7.696 1.00 7.26 O ATOM 320 CB SER A 20 12.430 2.525 -8.272 1.00 8.57 C ATOM 321 OG SER A 20 12.008 1.540 -9.266 1.00 11.13 O ATOM 0 H SER A 20 12.612 0.593 -6.730 1.00 6.80 H new ATOM 0 HA SER A 20 11.727 3.284 -6.308 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.322 3.527 -8.686 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.488 2.385 -8.049 1.00 8.57 H new ATOM 0 HG SER A 20 12.548 1.642 -10.077 1.00 11.13 H new ATOM 327 N ASP A 21 9.309 1.349 -7.028 1.00 7.50 N ATOM 328 CA ASP A 21 7.864 1.316 -7.240 1.00 7.70 C ATOM 329 C ASP A 21 7.180 2.434 -6.418 1.00 7.08 C ATOM 330 O ASP A 21 7.617 2.755 -5.333 1.00 8.11 O ATOM 331 CB ASP A 21 7.339 -0.099 -6.936 1.00 11.00 C ATOM 332 CG ASP A 21 7.620 -1.113 -7.993 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.192 -0.664 -9.038 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.372 -2.343 -7.753 1.00 18.03 O ATOM 0 H ASP A 21 9.680 0.465 -6.681 1.00 7.50 H new ATOM 0 HA ASP A 21 7.618 1.523 -8.282 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.779 -0.441 -5.999 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.261 -0.046 -6.781 1.00 11.00 H new ATOM 339 N THR A 22 6.173 3.098 -7.071 1.00 5.37 N ATOM 340 CA THR A 22 5.418 4.177 -6.449 1.00 6.01 C ATOM 341 C THR A 22 4.185 3.650 -5.713 1.00 8.01 C ATOM 342 O THR A 22 3.654 2.591 -6.015 1.00 8.11 O ATOM 343 CB THR A 22 4.949 5.271 -7.392 1.00 8.92 C ATOM 344 OG1 THR A 22 4.240 4.716 -8.500 1.00 10.22 O ATOM 345 CG2 THR A 22 6.137 6.049 -7.902 1.00 9.65 C ATOM 0 H THR A 22 5.885 2.886 -8.026 1.00 5.37 H new ATOM 0 HA THR A 22 6.140 4.619 -5.763 1.00 6.01 H new ATOM 0 HB THR A 22 4.280 5.933 -6.842 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.945 5.437 -9.094 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.796 6.833 -8.578 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.665 6.499 -7.061 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.810 5.378 -8.435 1.00 9.65 H new ATOM 353 N ILE A 23 3.682 4.453 -4.756 1.00 8.32 N ATOM 354 CA ILE A 23 2.518 4.089 -3.995 1.00 9.92 C ATOM 355 C ILE A 23 1.274 3.989 -4.857 1.00 10.01 C ATOM 356 O ILE A 23 0.454 3.084 -4.749 1.00 8.71 O ATOM 357 CB ILE A 23 2.266 5.012 -2.840 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.401 5.299 -1.875 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.051 4.623 -2.025 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.120 4.080 -1.268 1.00 12.30 C ATOM 0 H ILE A 23 4.081 5.358 -4.506 1.00 8.32 H new ATOM 0 HA ILE A 23 2.738 3.101 -3.592 1.00 9.92 H new ATOM 0 HB ILE A 23 2.112 5.941 -3.390 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.142 5.907 -2.393 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.008 5.903 -1.058 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.922 5.329 -1.204 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.166 4.640 -2.661 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.189 3.620 -1.622 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.909 4.420 -0.597 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.404 3.476 -0.710 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.556 3.480 -2.067 1.00 12.30 H new ATOM 372 N GLU A 24 1.173 4.768 -5.901 1.00 9.54 N ATOM 373 CA GLU A 24 0.190 4.692 -7.016 1.00 11.81 C ATOM 374 C GLU A 24 0.224 3.311 -7.711 1.00 11.14 C ATOM 375 O GLU A 24 -0.809 2.626 -7.815 1.00 10.62 O ATOM 376 CB GLU A 24 0.551 5.798 -8.040 1.00 19.24 C ATOM 377 CG GLU A 24 -0.443 5.968 -9.254 1.00 27.76 C ATOM 378 CD GLU A 24 0.240 6.770 -10.409 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.259 6.240 -10.917 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.273 7.793 -10.891 1.00 36.51 O ATOM 0 H GLU A 24 1.819 5.547 -6.030 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.815 4.833 -6.619 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.613 6.749 -7.511 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.545 5.588 -8.436 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.754 4.989 -9.617 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.343 6.487 -8.925 1.00 27.76 H new ATOM 387 N ASN A 25 1.431 2.831 -8.025 1.00 9.43 N ATOM 388 CA ASN A 25 1.716 1.496 -8.585 1.00 10.96 C ATOM 389 C ASN A 25 1.333 0.389 -7.581 1.00 9.68 C ATOM 390 O ASN A 25 0.682 -0.592 -7.912 1.00 9.33 O ATOM 391 CB ASN A 25 3.173 1.328 -8.939 1.00 16.78 C ATOM 392 CG ASN A 25 3.202 0.359 -10.157 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.084 -0.827 -10.054 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.395 0.916 -11.362 1.00 24.70 N ATOM 0 H ASN A 25 2.278 3.383 -7.892 1.00 9.43 H new ATOM 0 HA ASN A 25 1.118 1.409 -9.492 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.628 2.286 -9.190 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.735 0.919 -8.100 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.442 0.328 -12.194 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.495 1.928 -11.446 1.00 24.70 H new ATOM 401 N VAL A 26 1.792 0.520 -6.346 1.00 6.52 N ATOM 402 CA VAL A 26 1.523 -0.460 -5.233 1.00 5.53 C ATOM 403 C VAL A 26 0.031 -0.588 -4.881 1.00 4.42 C ATOM 404 O VAL A 26 -0.498 -1.683 -4.725 1.00 3.40 O ATOM 405 CB VAL A 26 2.370 -0.242 -3.956 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.058 -1.185 -2.761 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.807 -0.460 -4.260 1.00 8.12 C ATOM 0 H VAL A 26 2.371 1.308 -6.056 1.00 6.52 H new ATOM 0 HA VAL A 26 1.851 -1.410 -5.656 1.00 5.53 H new ATOM 0 HB VAL A 26 2.120 0.777 -3.659 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.712 -0.940 -1.924 1.00 7.25 H new ATOM 0 HG12 VAL A 26 1.018 -1.058 -2.459 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.225 -2.220 -3.061 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.398 -0.305 -3.357 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.953 -1.479 -4.618 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.127 0.244 -5.028 1.00 8.12 H new ATOM 417 N LYS A 27 -0.796 0.480 -4.931 1.00 2.64 N ATOM 418 CA LYS A 27 -2.317 0.396 -4.846 1.00 4.14 C ATOM 419 C LYS A 27 -2.972 -0.167 -6.103 1.00 5.58 C ATOM 420 O LYS A 27 -3.957 -0.848 -5.966 1.00 4.11 O ATOM 421 CB LYS A 27 -2.922 1.752 -4.513 1.00 3.97 C ATOM 422 CG LYS A 27 -2.390 2.322 -3.196 1.00 7.45 C ATOM 423 CD LYS A 27 -3.202 3.600 -2.912 1.00 9.02 C ATOM 424 CE LYS A 27 -2.770 4.710 -3.883 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.074 6.034 -3.381 1.00 15.47 N ATOM 0 H LYS A 27 -0.453 1.435 -5.031 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.524 -0.308 -4.040 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.707 2.451 -5.321 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.006 1.658 -4.453 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.506 1.601 -2.387 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.326 2.547 -3.273 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.267 3.399 -3.024 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.045 3.922 -1.882 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.698 4.631 -4.066 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.269 4.565 -4.841 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.021 6.721 -4.160 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.033 6.041 -2.978 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.387 6.292 -2.644 1.00 15.47 H new ATOM 439 N ALA A 28 -2.429 -0.011 -7.337 1.00 6.61 N ATOM 440 CA ALA A 28 -2.730 -0.875 -8.436 1.00 7.74 C ATOM 441 C ALA A 28 -2.458 -2.350 -8.260 1.00 9.17 C ATOM 442 O ALA A 28 -3.355 -3.183 -8.408 1.00 11.45 O ATOM 443 CB ALA A 28 -2.046 -0.448 -9.715 1.00 7.68 C ATOM 0 H ALA A 28 -1.769 0.732 -7.567 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.813 -0.759 -8.486 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.309 -1.138 -10.516 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.369 0.558 -9.982 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.966 -0.455 -9.570 1.00 7.68 H new ATOM 449 N LYS A 29 -1.302 -2.743 -7.626 1.00 8.96 N ATOM 450 CA LYS A 29 -0.976 -4.140 -7.329 1.00 7.90 C ATOM 451 C LYS A 29 -1.933 -4.814 -6.338 1.00 6.92 C ATOM 452 O LYS A 29 -2.402 -5.966 -6.493 1.00 6.87 O ATOM 453 CB LYS A 29 0.390 -4.290 -6.829 1.00 10.28 C ATOM 454 CG LYS A 29 1.465 -3.799 -7.735 1.00 14.94 C ATOM 455 CD LYS A 29 2.925 -4.017 -7.170 1.00 19.69 C ATOM 456 CE LYS A 29 4.042 -3.354 -7.954 1.00 22.63 C ATOM 457 NZ LYS A 29 4.173 -4.044 -9.207 1.00 24.98 N ATOM 0 H LYS A 29 -0.587 -2.084 -7.317 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.083 -4.644 -8.290 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.470 -3.761 -5.879 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.568 -5.345 -6.622 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.378 -4.307 -8.696 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.313 -2.736 -7.921 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.957 -3.647 -6.145 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.122 -5.088 -7.128 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.818 -2.300 -8.120 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.977 -3.397 -7.396 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.934 -3.608 -9.765 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.401 -5.043 -9.031 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.278 -3.981 -9.733 1.00 24.98 H new ATOM 471 N ILE A 30 -2.307 -4.156 -5.257 1.00 4.57 N ATOM 472 CA ILE A 30 -3.336 -4.574 -4.325 1.00 5.58 C ATOM 473 C ILE A 30 -4.697 -4.734 -5.007 1.00 7.26 C ATOM 474 O ILE A 30 -5.469 -5.654 -4.750 1.00 9.46 O ATOM 475 CB ILE A 30 -3.476 -3.556 -3.184 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.176 -3.474 -2.435 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.645 -3.942 -2.216 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.023 -2.371 -1.402 1.00 2.00 C ATOM 0 H ILE A 30 -1.878 -3.269 -4.992 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.027 -5.542 -3.930 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.715 -2.582 -3.610 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.018 -4.428 -1.932 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.375 -3.362 -3.166 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.717 -3.201 -1.420 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.583 -3.971 -2.771 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.450 -4.923 -1.783 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.036 -2.436 -0.944 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.135 -1.401 -1.886 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.788 -2.483 -0.634 1.00 2.00 H new ATOM 490 N GLN A 31 -4.974 -3.825 -5.977 1.00 7.06 N ATOM 491 CA GLN A 31 -6.239 -3.819 -6.731 1.00 8.67 C ATOM 492 C GLN A 31 -6.340 -5.082 -7.597 1.00 10.90 C ATOM 493 O GLN A 31 -7.310 -5.805 -7.608 1.00 9.63 O ATOM 494 CB GLN A 31 -6.408 -2.711 -7.803 1.00 9.12 C ATOM 495 CG GLN A 31 -7.837 -2.658 -8.448 1.00 10.76 C ATOM 496 CD GLN A 31 -7.848 -1.535 -9.537 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.807 -0.975 -9.947 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.055 -1.120 -9.957 1.00 14.76 N ATOM 0 H GLN A 31 -4.328 -3.085 -6.251 1.00 7.06 H new ATOM 0 HA GLN A 31 -6.973 -3.698 -5.934 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.190 -1.744 -7.349 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.671 -2.867 -8.591 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.087 -3.621 -8.894 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.589 -2.454 -7.686 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.899 -1.581 -9.618 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.127 -0.344 -10.614 1.00 14.76 H new ATOM 507 N ASP A 32 -5.161 -5.515 -8.155 1.00 10.93 N ATOM 508 CA ASP A 32 -5.125 -6.706 -8.887 1.00 14.01 C ATOM 509 C ASP A 32 -5.382 -7.996 -8.034 1.00 14.04 C ATOM 510 O ASP A 32 -6.187 -8.872 -8.538 1.00 13.39 O ATOM 511 CB ASP A 32 -3.795 -6.727 -9.673 1.00 18.01 C ATOM 512 CG ASP A 32 -3.768 -7.758 -10.779 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.457 -7.659 -11.763 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.983 -8.753 -10.574 1.00 25.17 O ATOM 0 H ASP A 32 -4.269 -5.025 -8.081 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.963 -6.725 -9.584 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.619 -5.740 -10.102 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.976 -6.925 -8.982 1.00 18.01 H new ATOM 519 N LYS A 33 -4.738 -8.116 -6.825 1.00 14.22 N ATOM 520 CA LYS A 33 -5.039 -9.082 -5.813 1.00 14.00 C ATOM 521 C LYS A 33 -6.474 -9.128 -5.368 1.00 12.37 C ATOM 522 O LYS A 33 -7.154 -10.166 -5.325 1.00 12.17 O ATOM 523 CB LYS A 33 -4.125 -8.772 -4.602 1.00 18.62 C ATOM 524 CG LYS A 33 -2.701 -9.221 -4.747 1.00 24.00 C ATOM 525 CD LYS A 33 -2.610 -10.740 -4.634 1.00 27.61 C ATOM 526 CE LYS A 33 -1.214 -11.300 -4.808 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.262 -12.765 -4.938 1.00 30.06 N ATOM 0 H LYS A 33 -3.971 -7.498 -6.559 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.859 -10.066 -6.245 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.134 -7.696 -4.426 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.550 -9.244 -3.716 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.307 -8.897 -5.710 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.086 -8.755 -3.978 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.990 -11.043 -3.658 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.263 -11.187 -5.383 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.748 -10.865 -5.692 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.596 -11.024 -3.954 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.297 -13.135 -5.057 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.687 -13.176 -4.082 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.835 -13.021 -5.767 1.00 30.06 H new ATOM 541 N GLU A 34 -6.978 -7.986 -4.872 1.00 10.11 N ATOM 542 CA GLU A 34 -8.114 -8.008 -3.911 1.00 10.07 C ATOM 543 C GLU A 34 -9.337 -7.313 -4.434 1.00 9.32 C ATOM 544 O GLU A 34 -10.399 -7.354 -3.807 1.00 11.61 O ATOM 545 CB GLU A 34 -7.646 -7.399 -2.539 1.00 14.77 C ATOM 546 CG GLU A 34 -6.669 -8.293 -1.799 1.00 18.75 C ATOM 547 CD GLU A 34 -7.209 -9.705 -1.597 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.208 -9.899 -0.816 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.679 -10.686 -2.138 1.00 25.19 O ATOM 0 H GLU A 34 -6.634 -7.055 -5.107 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.410 -9.047 -3.765 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.180 -6.430 -2.717 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.518 -7.223 -1.909 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.733 -8.341 -2.355 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.441 -7.852 -0.829 1.00 18.75 H new ATOM 556 N GLY A 35 -9.249 -6.685 -5.613 1.00 7.22 N ATOM 557 CA GLY A 35 -10.312 -6.058 -6.349 1.00 6.29 C ATOM 558 C GLY A 35 -10.707 -4.642 -5.798 1.00 6.93 C ATOM 559 O GLY A 35 -11.531 -3.994 -6.409 1.00 7.41 O ATOM 0 H GLY A 35 -8.356 -6.606 -6.100 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.013 -5.962 -7.393 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.189 -6.705 -6.327 1.00 6.29 H new ATOM 563 N ILE A 36 -10.052 -4.147 -4.733 1.00 5.86 N ATOM 564 CA ILE A 36 -10.365 -2.890 -4.088 1.00 6.07 C ATOM 565 C ILE A 36 -9.789 -1.700 -4.925 1.00 6.36 C ATOM 566 O ILE A 36 -8.607 -1.762 -5.209 1.00 6.18 O ATOM 567 CB ILE A 36 -9.727 -2.987 -2.701 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.273 -4.253 -1.973 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.274 -1.722 -1.997 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.625 -4.372 -0.590 1.00 9.49 C ATOM 0 H ILE A 36 -9.270 -4.636 -4.296 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.437 -2.706 -4.009 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.639 -3.054 -2.716 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.357 -4.188 -1.873 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.060 -5.144 -2.563 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.885 -1.675 -0.980 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.960 -0.835 -2.547 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.363 -1.764 -1.967 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.009 -5.258 -0.083 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.544 -4.457 -0.701 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.861 -3.486 -0.000 1.00 9.49 H new ATOM 582 N PRO A 37 -10.443 -0.643 -5.320 1.00 8.65 N ATOM 583 CA PRO A 37 -9.826 0.344 -6.201 1.00 9.18 C ATOM 584 C PRO A 37 -8.894 1.338 -5.501 1.00 9.85 C ATOM 585 O PRO A 37 -9.205 1.610 -4.360 1.00 8.51 O ATOM 586 CB PRO A 37 -10.967 1.032 -6.851 1.00 11.42 C ATOM 587 CG PRO A 37 -12.036 1.073 -5.794 1.00 9.27 C ATOM 588 CD PRO A 37 -11.840 -0.324 -5.097 1.00 8.33 C ATOM 0 HA PRO A 37 -9.162 -0.153 -6.908 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.692 2.035 -7.176 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.304 0.492 -7.735 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.895 1.901 -5.100 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.032 1.182 -6.222 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.072 -0.274 -4.033 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.495 -1.080 -5.530 1.00 8.33 H new ATOM 596 N PRO A 38 -7.792 1.825 -6.097 1.00 8.71 N ATOM 597 CA PRO A 38 -6.862 2.757 -5.469 1.00 9.08 C ATOM 598 C PRO A 38 -7.435 3.835 -4.574 1.00 9.28 C ATOM 599 O PRO A 38 -6.753 4.127 -3.559 1.00 6.50 O ATOM 600 CB PRO A 38 -5.920 3.217 -6.602 1.00 10.31 C ATOM 601 CG PRO A 38 -5.874 1.927 -7.525 1.00 10.81 C ATOM 602 CD PRO A 38 -7.329 1.383 -7.405 1.00 12.00 C ATOM 0 HA PRO A 38 -6.305 2.248 -4.682 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.311 4.086 -7.132 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.933 3.489 -6.229 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.615 2.173 -8.555 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.139 1.202 -7.175 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.963 1.774 -8.201 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.351 0.296 -7.485 1.00 12.00 H new ATOM 610 N ASP A 39 -8.560 4.491 -4.882 1.00 11.20 N ATOM 611 CA ASP A 39 -9.045 5.608 -4.031 1.00 14.96 C ATOM 612 C ASP A 39 -9.823 5.092 -2.768 1.00 13.99 C ATOM 613 O ASP A 39 -9.933 5.835 -1.792 1.00 13.75 O ATOM 614 CB ASP A 39 -9.965 6.468 -4.908 1.00 24.16 C ATOM 615 CG ASP A 39 -9.143 7.116 -5.966 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.212 7.892 -5.610 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.416 6.932 -7.175 1.00 34.22 O ATOM 0 H ASP A 39 -9.146 4.283 -5.691 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.197 6.182 -3.656 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.743 5.852 -5.358 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.467 7.223 -4.303 1.00 24.16 H new ATOM 622 N GLN A 40 -10.411 3.890 -2.827 1.00 11.60 N ATOM 623 CA GLN A 40 -10.926 3.298 -1.581 1.00 10.76 C ATOM 624 C GLN A 40 -9.860 2.749 -0.729 1.00 8.01 C ATOM 625 O GLN A 40 -9.853 2.813 0.514 1.00 8.96 O ATOM 626 CB GLN A 40 -11.982 2.245 -1.958 1.00 11.14 C ATOM 627 CG GLN A 40 -12.725 1.596 -0.720 1.00 14.85 C ATOM 628 CD GLN A 40 -13.699 0.559 -1.154 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.892 0.212 -2.333 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.439 0.052 -0.143 1.00 18.16 N ATOM 0 H GLN A 40 -10.539 3.333 -3.672 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.387 4.077 -0.973 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.723 2.708 -2.610 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.501 1.454 -2.533 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.993 1.150 -0.047 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.244 2.372 -0.158 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.264 0.350 0.817 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.172 -0.629 -0.340 1.00 18.16 H new ATOM 639 N GLN A 41 -8.759 2.207 -1.289 1.00 6.52 N ATOM 640 CA GLN A 41 -7.602 1.936 -0.517 1.00 3.87 C ATOM 641 C GLN A 41 -6.866 3.120 0.111 1.00 4.79 C ATOM 642 O GLN A 41 -6.636 4.164 -0.443 1.00 6.34 O ATOM 643 CB GLN A 41 -6.487 1.281 -1.358 1.00 4.20 C ATOM 644 CG GLN A 41 -6.907 -0.020 -2.015 1.00 3.20 C ATOM 645 CD GLN A 41 -5.798 -0.493 -2.986 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.653 -0.362 -2.521 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.111 -0.972 -4.188 1.00 7.13 N ATOM 0 H GLN A 41 -8.680 1.960 -2.276 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.046 1.316 0.262 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.167 1.981 -2.130 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.624 1.094 -0.719 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.088 -0.781 -1.256 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.843 0.120 -2.556 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.088 -1.037 -4.472 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.373 -1.274 -4.825 1.00 7.13 H new ATOM 656 N ARG A 42 -6.444 2.985 1.371 1.00 5.73 N ATOM 657 CA ARG A 42 -5.599 3.850 2.094 1.00 6.97 C ATOM 658 C ARG A 42 -4.486 3.065 2.710 1.00 7.15 C ATOM 659 O ARG A 42 -4.695 2.042 3.348 1.00 7.33 O ATOM 660 CB ARG A 42 -6.305 4.787 3.117 1.00 13.23 C ATOM 661 CG ARG A 42 -5.411 5.822 3.814 1.00 21.27 C ATOM 662 CD ARG A 42 -6.199 6.554 4.916 1.00 26.14 C ATOM 663 NE ARG A 42 -7.083 7.466 4.228 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.797 8.513 4.792 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.107 8.571 6.094 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.209 9.447 3.972 1.00 36.39 N ATOM 0 H ARG A 42 -6.729 2.184 1.934 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.195 4.553 1.366 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.105 5.317 2.601 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.774 4.168 3.882 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.541 5.328 4.247 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.039 6.541 3.084 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.763 5.849 5.527 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.527 7.091 5.586 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.194 7.326 3.224 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.815 7.822 6.722 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.635 9.365 6.458 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.000 9.380 2.976 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.739 10.242 4.329 1.00 36.39 H new ATOM 680 N LEU A 43 -3.172 3.504 2.572 1.00 4.65 N ATOM 681 CA LEU A 43 -2.071 2.702 3.030 1.00 3.51 C ATOM 682 C LEU A 43 -1.433 3.484 4.133 1.00 5.56 C ATOM 683 O LEU A 43 -1.353 4.713 4.207 1.00 4.19 O ATOM 684 CB LEU A 43 -1.048 2.498 1.895 1.00 3.74 C ATOM 685 CG LEU A 43 -1.496 1.700 0.649 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.243 1.244 -0.097 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.385 0.521 0.888 1.00 6.41 C ATOM 0 H LEU A 43 -2.905 4.394 2.151 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.407 1.719 3.359 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.719 3.482 1.561 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.177 1.997 2.317 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.117 2.387 0.074 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.532 0.678 -0.982 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.339 2.115 -0.398 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.360 0.613 0.556 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.627 0.049 -0.064 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.873 -0.196 1.529 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.304 0.851 1.373 1.00 6.41 H new ATOM 699 N ILE A 44 -0.921 2.696 5.180 1.00 4.58 N ATOM 700 CA ILE A 44 -0.500 3.265 6.454 1.00 5.55 C ATOM 701 C ILE A 44 0.714 2.416 6.799 1.00 5.46 C ATOM 702 O ILE A 44 0.649 1.204 6.717 1.00 6.04 O ATOM 703 CB ILE A 44 -1.577 3.197 7.571 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.773 4.082 7.296 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.932 3.691 8.929 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.528 5.605 7.248 1.00 13.90 C ATOM 0 H ILE A 44 -0.810 1.684 5.121 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.302 4.334 6.377 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.918 2.163 7.618 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.205 3.779 6.342 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.523 3.885 8.062 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.678 3.648 9.723 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.090 3.048 9.187 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.583 4.717 8.814 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.467 6.118 7.043 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.133 5.940 8.207 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.810 5.833 6.460 1.00 13.90 H new ATOM 718 N PHE A 45 1.907 3.014 7.123 1.00 6.75 N ATOM 719 CA PHE A 45 3.059 2.308 7.578 1.00 4.70 C ATOM 720 C PHE A 45 3.864 3.347 8.326 1.00 6.34 C ATOM 721 O PHE A 45 3.772 4.515 7.999 1.00 5.45 O ATOM 722 CB PHE A 45 3.780 1.680 6.357 1.00 5.51 C ATOM 723 CG PHE A 45 5.180 1.226 6.662 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.396 0.011 7.352 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.294 1.972 6.261 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.699 -0.443 7.596 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.563 1.466 6.453 1.00 6.64 C ATOM 728 CZ PHE A 45 7.799 0.259 7.176 1.00 6.84 C ATOM 0 H PHE A 45 2.053 4.022 7.059 1.00 6.75 H new ATOM 0 HA PHE A 45 2.854 1.467 8.240 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.200 0.830 5.999 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.810 2.409 5.547 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.552 -0.570 7.693 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.161 2.941 5.803 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.841 -1.371 8.130 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.406 2.002 6.042 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.801 -0.087 7.383 1.00 6.84 H new ATOM 738 N ALA A 46 4.677 2.866 9.337 1.00 6.53 N ATOM 739 CA ALA A 46 5.494 3.899 10.078 1.00 7.15 C ATOM 740 C ALA A 46 4.564 4.881 10.802 1.00 9.00 C ATOM 741 O ALA A 46 4.973 6.002 11.147 1.00 11.15 O ATOM 742 CB ALA A 46 6.527 4.708 9.224 1.00 8.99 C ATOM 0 H ALA A 46 4.780 1.894 9.630 1.00 6.53 H new ATOM 0 HA ALA A 46 6.095 3.315 10.774 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.052 5.417 9.864 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.246 4.022 8.777 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.003 5.249 8.436 1.00 8.99 H new ATOM 748 N GLY A 47 3.283 4.479 11.075 1.00 9.35 N ATOM 749 CA GLY A 47 2.359 5.382 11.729 1.00 11.68 C ATOM 750 C GLY A 47 1.915 6.556 10.868 1.00 11.14 C ATOM 751 O GLY A 47 1.343 7.490 11.411 1.00 13.93 O ATOM 0 H GLY A 47 2.903 3.560 10.850 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.478 4.820 12.039 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.826 5.767 12.635 1.00 11.68 H new ATOM 755 N LYS A 48 2.211 6.624 9.540 1.00 10.47 N ATOM 756 CA LYS A 48 1.716 7.656 8.688 1.00 8.82 C ATOM 757 C LYS A 48 1.300 7.136 7.334 1.00 7.68 C ATOM 758 O LYS A 48 1.527 5.976 6.982 1.00 6.47 O ATOM 759 CB LYS A 48 2.831 8.742 8.519 1.00 9.74 C ATOM 760 CG LYS A 48 4.111 8.109 8.030 1.00 14.14 C ATOM 761 CD LYS A 48 5.216 9.194 7.766 1.00 16.32 C ATOM 762 CE LYS A 48 6.505 8.561 7.335 1.00 20.04 C ATOM 763 NZ LYS A 48 7.568 9.634 7.330 1.00 23.92 N ATOM 0 H LYS A 48 2.805 5.945 9.063 1.00 10.47 H new ATOM 0 HA LYS A 48 0.826 8.081 9.152 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.502 9.504 7.813 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.006 9.244 9.471 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.470 7.392 8.768 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.917 7.552 7.113 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.873 9.887 6.997 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.380 9.778 8.672 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.780 7.754 8.014 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.402 8.121 6.343 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.476 9.222 7.034 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.297 10.388 6.667 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.664 10.032 8.286 1.00 23.92 H new ATOM 777 N GLN A 49 0.507 7.992 6.656 1.00 8.89 N ATOM 778 CA GLN A 49 0.109 7.751 5.263 1.00 7.18 C ATOM 779 C GLN A 49 1.212 7.598 4.245 1.00 8.23 C ATOM 780 O GLN A 49 2.064 8.486 4.219 1.00 9.70 O ATOM 781 CB GLN A 49 -1.009 8.765 4.855 1.00 11.67 C ATOM 782 CG GLN A 49 -1.851 8.433 3.664 1.00 15.82 C ATOM 783 CD GLN A 49 -2.930 9.454 3.344 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.954 9.707 4.006 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.653 10.274 2.313 1.00 20.67 N ATOM 0 H GLN A 49 0.133 8.853 7.054 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.299 6.740 5.245 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.673 8.893 5.710 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.536 9.730 4.672 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.201 8.327 2.795 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.324 7.465 3.829 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.826 10.110 1.739 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.270 11.059 2.106 1.00 20.67 H new ATOM 794 N LEU A 50 1.169 6.629 3.340 1.00 6.51 N ATOM 795 CA LEU A 50 2.061 6.573 2.189 1.00 7.41 C ATOM 796 C LEU A 50 1.370 7.244 0.980 1.00 8.27 C ATOM 797 O LEU A 50 0.185 6.955 0.764 1.00 8.34 O ATOM 798 CB LEU A 50 2.514 5.173 1.824 1.00 7.13 C ATOM 799 CG LEU A 50 2.946 4.256 2.992 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.358 2.791 2.505 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.029 4.940 3.863 1.00 9.11 C ATOM 0 H LEU A 50 0.508 5.853 3.384 1.00 6.51 H new ATOM 0 HA LEU A 50 2.968 7.111 2.467 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.702 4.682 1.288 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.350 5.256 1.130 1.00 7.13 H new ATOM 0 HG LEU A 50 2.076 4.105 3.631 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.652 2.191 3.366 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.510 2.321 2.008 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.194 2.861 1.809 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.315 4.274 4.677 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.903 5.160 3.250 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.632 5.867 4.275 1.00 9.11 H new ATOM 813 N GLU A 51 1.987 8.156 0.258 1.00 9.43 N ATOM 814 CA GLU A 51 1.335 9.039 -0.653 1.00 11.90 C ATOM 815 C GLU A 51 1.697 8.655 -2.105 1.00 11.49 C ATOM 816 O GLU A 51 2.824 8.220 -2.386 1.00 9.88 O ATOM 817 CB GLU A 51 1.671 10.551 -0.382 1.00 16.56 C ATOM 818 CG GLU A 51 1.399 10.991 1.118 1.00 26.06 C ATOM 819 CD GLU A 51 1.682 12.465 1.319 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.950 13.319 0.780 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.652 12.815 2.033 1.00 32.13 O ATOM 0 H GLU A 51 2.996 8.298 0.300 1.00 9.43 H new ATOM 0 HA GLU A 51 0.262 8.928 -0.500 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.718 10.733 -0.623 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.077 11.174 -1.050 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.362 10.779 1.379 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.024 10.403 1.791 1.00 26.06 H new ATOM 828 N ASP A 52 0.781 8.894 -3.086 1.00 12.71 N ATOM 829 CA ASP A 52 0.815 8.329 -4.443 1.00 16.56 C ATOM 830 C ASP A 52 2.157 8.428 -5.223 1.00 15.83 C ATOM 831 O ASP A 52 2.576 7.492 -5.896 1.00 17.21 O ATOM 832 CB ASP A 52 -0.295 9.043 -5.267 1.00 21.05 C ATOM 833 CG ASP A 52 -1.690 8.861 -4.697 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.292 7.841 -5.093 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.179 9.651 -3.838 1.00 25.82 O ATOM 0 H ASP A 52 -0.021 9.506 -2.937 1.00 12.71 H new ATOM 0 HA ASP A 52 0.666 7.257 -4.315 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.069 10.108 -5.318 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.277 8.664 -6.289 1.00 21.05 H new ATOM 840 N GLY A 53 2.782 9.616 -5.195 1.00 15.00 N ATOM 841 CA GLY A 53 3.824 9.876 -6.110 1.00 11.77 C ATOM 842 C GLY A 53 5.211 9.713 -5.551 1.00 11.10 C ATOM 843 O GLY A 53 6.175 10.188 -6.144 1.00 11.25 O ATOM 0 H GLY A 53 2.566 10.376 -4.550 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.712 9.210 -6.965 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.715 10.894 -6.483 1.00 11.77 H new ATOM 847 N ARG A 54 5.293 9.170 -4.278 1.00 8.53 N ATOM 848 CA ARG A 54 6.559 8.780 -3.683 1.00 9.05 C ATOM 849 C ARG A 54 6.845 7.292 -3.897 1.00 8.96 C ATOM 850 O ARG A 54 5.915 6.482 -4.228 1.00 11.60 O ATOM 851 CB ARG A 54 6.588 9.174 -2.231 1.00 7.97 C ATOM 852 CG ARG A 54 6.514 10.713 -2.063 1.00 9.62 C ATOM 853 CD ARG A 54 7.775 11.414 -2.567 1.00 12.20 C ATOM 854 NE ARG A 54 7.654 12.884 -2.206 1.00 18.23 N ATOM 855 CZ ARG A 54 8.691 13.537 -1.582 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.940 13.070 -1.692 1.00 25.50 N ATOM 857 NH2 ARG A 54 8.493 14.682 -0.958 1.00 23.38 N ATOM 0 H ARG A 54 4.483 9.009 -3.679 1.00 8.53 H new ATOM 0 HA ARG A 54 7.365 9.315 -4.186 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.752 8.709 -1.709 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.501 8.799 -1.769 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.648 11.094 -2.605 1.00 9.62 H new ATOM 0 HG3 ARG A 54 6.363 10.954 -1.011 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.664 10.979 -2.111 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.877 11.291 -3.645 1.00 12.20 H new ATOM 0 HE ARG A 54 6.797 13.391 -2.428 1.00 18.23 H new ATOM 0 HH11 ARG A 54 10.124 12.229 -2.239 1.00 25.50 H new ATOM 0 HH12 ARG A 54 10.708 13.555 -1.229 1.00 25.50 H new ATOM 0 HH21 ARG A 54 7.561 15.095 -0.934 1.00 23.38 H new ATOM 0 HH22 ARG A 54 9.272 15.154 -0.500 1.00 23.38 H new ATOM 871 N THR A 55 8.121 6.890 -3.690 1.00 9.05 N ATOM 872 CA THR A 55 8.573 5.554 -3.896 1.00 9.03 C ATOM 873 C THR A 55 8.652 4.804 -2.559 1.00 8.15 C ATOM 874 O THR A 55 8.726 5.448 -1.525 1.00 5.91 O ATOM 875 CB THR A 55 9.850 5.387 -4.619 1.00 11.15 C ATOM 876 OG1 THR A 55 10.994 5.860 -3.934 1.00 11.95 O ATOM 877 CG2 THR A 55 9.770 6.079 -6.023 1.00 11.71 C ATOM 0 H THR A 55 8.855 7.521 -3.369 1.00 9.05 H new ATOM 0 HA THR A 55 7.818 5.131 -4.559 1.00 9.03 H new ATOM 0 HB THR A 55 9.980 4.309 -4.713 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.860 6.797 -3.682 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.717 5.949 -6.547 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.968 5.627 -6.606 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.570 7.143 -5.894 1.00 11.71 H new ATOM 885 N LEU A 56 8.629 3.443 -2.514 1.00 6.91 N ATOM 886 CA LEU A 56 9.045 2.691 -1.349 1.00 8.29 C ATOM 887 C LEU A 56 10.366 3.144 -0.721 1.00 8.05 C ATOM 888 O LEU A 56 10.642 3.301 0.469 1.00 10.17 O ATOM 889 CB LEU A 56 9.158 1.246 -1.870 1.00 6.60 C ATOM 890 CG LEU A 56 7.813 0.578 -2.338 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.045 -0.817 -2.860 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.803 0.519 -1.181 1.00 8.64 C ATOM 0 H LEU A 56 8.319 2.861 -3.292 1.00 6.91 H new ATOM 0 HA LEU A 56 8.328 2.827 -0.539 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.857 1.235 -2.706 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.593 0.630 -1.083 1.00 6.60 H new ATOM 0 HG LEU A 56 7.411 1.194 -3.142 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.096 -1.250 -3.175 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.726 -0.779 -3.710 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.481 -1.432 -2.073 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.880 0.053 -1.527 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.221 -0.068 -0.363 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.591 1.529 -0.831 1.00 8.64 H new ATOM 904 N SER A 57 11.392 3.441 -1.588 1.00 8.92 N ATOM 905 CA SER A 57 12.672 3.977 -1.242 1.00 9.00 C ATOM 906 C SER A 57 12.653 5.275 -0.519 1.00 9.44 C ATOM 907 O SER A 57 13.472 5.539 0.391 1.00 10.91 O ATOM 908 CB SER A 57 13.634 4.032 -2.486 1.00 10.32 C ATOM 909 OG SER A 57 15.000 4.290 -2.158 1.00 13.59 O ATOM 0 H SER A 57 11.300 3.289 -2.592 1.00 8.92 H new ATOM 0 HA SER A 57 13.066 3.267 -0.515 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.573 3.084 -3.021 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.283 4.806 -3.169 1.00 10.32 H new ATOM 0 HG SER A 57 15.536 4.308 -2.978 1.00 13.59 H new ATOM 915 N ASP A 58 11.705 6.226 -0.834 1.00 9.11 N ATOM 916 CA ASP A 58 11.553 7.464 -0.049 1.00 7.91 C ATOM 917 C ASP A 58 11.174 7.232 1.420 1.00 9.12 C ATOM 918 O ASP A 58 11.608 7.907 2.386 1.00 8.61 O ATOM 919 CB ASP A 58 10.313 8.208 -0.672 1.00 8.41 C ATOM 920 CG ASP A 58 10.758 8.846 -1.992 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.636 9.686 -1.990 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.340 8.400 -3.059 1.00 11.70 O ATOM 0 H ASP A 58 11.055 6.143 -1.616 1.00 9.11 H new ATOM 0 HA ASP A 58 12.505 7.994 -0.078 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.495 7.508 -0.844 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.942 8.970 0.013 1.00 8.41 H new ATOM 927 N TYR A 59 10.362 6.155 1.674 1.00 7.97 N ATOM 928 CA TYR A 59 9.896 5.868 3.043 1.00 8.45 C ATOM 929 C TYR A 59 10.948 4.968 3.717 1.00 10.98 C ATOM 930 O TYR A 59 10.915 4.801 4.931 1.00 12.95 O ATOM 931 CB TYR A 59 8.608 5.069 2.980 1.00 7.94 C ATOM 932 CG TYR A 59 7.501 5.954 2.459 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.198 7.096 3.197 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.949 5.740 1.171 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.299 8.027 2.805 1.00 5.39 C ATOM 936 CE2 TYR A 59 6.065 6.682 0.712 1.00 6.52 C ATOM 937 CZ TYR A 59 5.700 7.809 1.533 1.00 6.76 C ATOM 938 OH TYR A 59 4.796 8.739 1.013 1.00 7.63 O ATOM 0 H TYR A 59 10.034 5.500 0.964 1.00 7.97 H new ATOM 0 HA TYR A 59 9.743 6.801 3.585 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.734 4.203 2.330 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.352 4.690 3.969 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.710 7.246 4.136 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.212 4.876 0.579 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.052 8.881 3.418 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.638 6.579 -0.275 1.00 6.52 H new ATOM 0 HH TYR A 59 5.253 9.311 0.362 1.00 7.63 H new ATOM 948 N ASN A 60 11.935 4.496 2.951 1.00 12.38 N ATOM 949 CA ASN A 60 12.918 3.480 3.318 1.00 13.94 C ATOM 950 C ASN A 60 12.255 2.192 3.678 1.00 14.16 C ATOM 951 O ASN A 60 12.510 1.576 4.705 1.00 14.26 O ATOM 952 CB ASN A 60 13.935 4.023 4.371 1.00 19.23 C ATOM 953 CG ASN A 60 14.751 5.183 3.754 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.704 4.965 2.997 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.404 6.440 4.182 1.00 24.09 N ATOM 0 H ASN A 60 12.075 4.836 2.000 1.00 12.38 H new ATOM 0 HA ASN A 60 13.529 3.243 2.447 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.405 4.369 5.258 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.604 3.224 4.691 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.942 7.250 3.875 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.608 6.564 4.807 1.00 24.09 H new ATOM 962 N ILE A 61 11.236 1.795 2.869 1.00 11.08 N ATOM 963 CA ILE A 61 10.533 0.454 2.932 1.00 11.78 C ATOM 964 C ILE A 61 11.543 -0.552 2.402 1.00 13.74 C ATOM 965 O ILE A 61 12.133 -0.246 1.366 1.00 14.60 O ATOM 966 CB ILE A 61 9.216 0.390 2.219 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.200 1.206 3.024 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.673 -0.987 1.984 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.001 1.567 2.160 1.00 11.42 C ATOM 0 H ILE A 61 10.862 2.398 2.136 1.00 11.08 H new ATOM 0 HA ILE A 61 10.237 0.240 3.959 1.00 11.78 H new ATOM 0 HB ILE A 61 9.390 0.795 1.222 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.871 0.634 3.892 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.671 2.114 3.401 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.719 -0.918 1.462 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.377 -1.557 1.378 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.528 -1.489 2.941 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.290 2.147 2.749 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.332 2.158 1.306 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.521 0.655 1.805 1.00 11.42 H new ATOM 981 N GLN A 62 11.727 -1.765 3.015 1.00 13.97 N ATOM 982 CA GLN A 62 12.795 -2.737 2.820 1.00 15.52 C ATOM 983 C GLN A 62 12.219 -4.102 2.640 1.00 13.94 C ATOM 984 O GLN A 62 11.068 -4.319 2.911 1.00 12.15 O ATOM 985 CB GLN A 62 13.587 -2.706 4.104 1.00 19.53 C ATOM 986 CG GLN A 62 14.160 -1.330 4.514 1.00 26.38 C ATOM 987 CD GLN A 62 15.349 -1.420 5.448 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.157 -1.789 6.612 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.487 -0.953 4.956 1.00 32.71 N ATOM 0 H GLN A 62 11.060 -2.092 3.714 1.00 13.97 H new ATOM 0 HA GLN A 62 13.398 -2.506 1.942 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.948 -3.066 4.910 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.414 -3.410 4.014 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.455 -0.787 3.616 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.374 -0.748 4.995 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.543 -0.674 3.977 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.307 -0.873 5.557 1.00 32.71 H new ATOM 998 N LYS A 63 13.012 -5.114 2.127 1.00 11.73 N ATOM 999 CA LYS A 63 12.587 -6.505 1.959 1.00 11.97 C ATOM 1000 C LYS A 63 11.808 -6.973 3.238 1.00 10.41 C ATOM 1001 O LYS A 63 12.197 -6.739 4.417 1.00 9.59 O ATOM 1002 CB LYS A 63 13.654 -7.548 1.641 1.00 13.73 C ATOM 1003 CG LYS A 63 14.894 -7.429 2.545 1.00 16.98 C ATOM 1004 CD LYS A 63 15.843 -8.548 2.305 1.00 20.19 C ATOM 1005 CE LYS A 63 17.163 -8.415 3.082 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.921 -8.849 4.454 1.00 25.97 N ATOM 0 H LYS A 63 13.972 -4.953 1.823 1.00 11.73 H new ATOM 0 HA LYS A 63 11.972 -6.465 1.060 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.225 -8.544 1.750 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.958 -7.444 0.600 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.394 -6.478 2.358 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.586 -7.427 3.591 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.362 -9.486 2.581 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.063 -8.604 1.239 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.940 -9.024 2.621 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.514 -7.383 3.064 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.800 -8.769 5.004 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.188 -8.249 4.884 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.602 -9.839 4.454 1.00 25.97 H new ATOM 1020 N GLU A 64 10.623 -7.576 2.994 1.00 10.04 N ATOM 1021 CA GLU A 64 9.769 -8.256 3.985 1.00 10.94 C ATOM 1022 C GLU A 64 9.051 -7.339 4.955 1.00 9.74 C ATOM 1023 O GLU A 64 8.404 -7.820 5.954 1.00 9.42 O ATOM 1024 CB GLU A 64 10.519 -9.326 4.781 1.00 18.31 C ATOM 1025 CG GLU A 64 11.198 -10.361 3.903 1.00 24.16 C ATOM 1026 CD GLU A 64 11.688 -11.568 4.755 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.836 -11.392 6.032 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.832 -12.705 4.287 1.00 31.72 O ATOM 0 H GLU A 64 10.220 -7.601 2.057 1.00 10.04 H new ATOM 0 HA GLU A 64 9.008 -8.725 3.361 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.269 -8.844 5.408 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.820 -9.829 5.449 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.504 -10.708 3.137 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.043 -9.908 3.385 1.00 24.16 H new ATOM 1035 N SER A 65 9.065 -6.014 4.682 1.00 6.85 N ATOM 1036 CA SER A 65 8.299 -5.126 5.464 1.00 6.90 C ATOM 1037 C SER A 65 6.797 -5.487 5.316 1.00 4.72 C ATOM 1038 O SER A 65 6.329 -5.989 4.276 1.00 3.91 O ATOM 1039 CB SER A 65 8.538 -3.671 5.099 1.00 7.28 C ATOM 1040 OG SER A 65 9.923 -3.366 5.004 1.00 10.56 O ATOM 0 H SER A 65 9.601 -5.580 3.931 1.00 6.85 H new ATOM 0 HA SER A 65 8.611 -5.237 6.503 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.052 -3.451 4.148 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.076 -3.029 5.849 1.00 7.28 H new ATOM 0 HG SER A 65 10.311 -3.840 4.239 1.00 10.56 H new ATOM 1046 N THR A 66 6.024 -5.223 6.399 1.00 4.48 N ATOM 1047 CA THR A 66 4.574 -5.258 6.372 1.00 3.80 C ATOM 1048 C THR A 66 4.157 -3.798 6.366 1.00 4.60 C ATOM 1049 O THR A 66 4.671 -2.891 7.044 1.00 5.33 O ATOM 1050 CB THR A 66 3.839 -6.105 7.424 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.348 -7.409 7.353 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.361 -6.202 7.148 1.00 3.40 C ATOM 0 H THR A 66 6.409 -4.980 7.312 1.00 4.48 H new ATOM 0 HA THR A 66 4.261 -5.810 5.486 1.00 3.80 H new ATOM 0 HB THR A 66 3.987 -5.635 8.396 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.897 -7.973 8.016 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.886 -6.810 7.918 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.924 -5.204 7.153 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.202 -6.663 6.173 1.00 3.40 H new ATOM 1060 N LEU A 67 3.157 -3.517 5.539 1.00 4.17 N ATOM 1061 CA LEU A 67 2.397 -2.291 5.399 1.00 3.85 C ATOM 1062 C LEU A 67 0.962 -2.520 5.748 1.00 3.80 C ATOM 1063 O LEU A 67 0.527 -3.675 5.801 1.00 5.54 O ATOM 1064 CB LEU A 67 2.460 -1.825 3.919 1.00 7.18 C ATOM 1065 CG LEU A 67 3.858 -1.920 3.234 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.789 -1.570 1.784 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.977 -1.082 3.943 1.00 11.66 C ATOM 0 H LEU A 67 2.827 -4.223 4.881 1.00 4.17 H new ATOM 0 HA LEU A 67 2.821 -1.541 6.067 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.752 -2.419 3.341 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.122 -0.790 3.870 1.00 7.18 H new ATOM 0 HG LEU A 67 4.146 -2.966 3.334 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.783 -1.648 1.343 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.112 -2.256 1.276 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.422 -0.550 1.673 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.917 -1.202 3.405 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.694 -0.029 3.949 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.098 -1.431 4.968 1.00 11.66 H new ATOM 1079 N HIS A 68 0.127 -1.486 5.979 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.241 -1.600 6.396 1.00 4.17 C ATOM 1081 C HIS A 68 -2.136 -1.055 5.322 1.00 5.32 C ATOM 1082 O HIS A 68 -1.874 -0.117 4.540 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.567 -0.920 7.744 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.518 -1.200 8.777 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.614 -0.479 9.041 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.465 -2.285 9.648 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.294 -1.108 10.053 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.695 -2.283 10.350 1.00 16.30 N ATOM 0 H HIS A 68 0.424 -0.516 5.868 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.417 -2.664 6.557 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.654 0.156 7.596 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.534 -1.271 8.104 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.902 0.377 8.568 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.242 -3.028 9.751 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.177 -0.722 10.540 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.301 -1.733 5.174 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.323 -1.352 4.167 1.00 3.97 C ATOM 1098 C LEU A 69 -5.594 -1.080 4.916 1.00 5.07 C ATOM 1099 O LEU A 69 -6.107 -1.949 5.616 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.564 -2.536 3.202 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.850 -2.386 2.351 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.857 -1.181 1.387 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.159 -3.717 1.575 1.00 9.96 C ATOM 0 H LEU A 69 -3.556 -2.544 5.737 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.998 -0.483 3.595 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.706 -2.633 2.536 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.625 -3.459 3.779 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.644 -2.180 3.069 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.797 -1.161 0.836 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.751 -0.258 1.957 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.028 -1.271 0.686 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.066 -3.591 0.983 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.325 -3.955 0.915 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.301 -4.529 2.288 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.177 0.127 4.822 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.390 0.494 5.417 1.00 6.26 C ATOM 1117 C VAL A 70 -8.217 1.255 4.355 1.00 9.22 C ATOM 1118 O VAL A 70 -7.709 1.556 3.300 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.216 1.306 6.653 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.401 0.485 7.725 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.724 2.716 6.265 1.00 8.54 C ATOM 0 H VAL A 70 -5.757 0.888 4.289 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.911 -0.406 5.744 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.152 1.504 7.176 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.278 1.085 8.626 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.940 -0.430 7.970 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.421 0.232 7.321 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.594 3.317 7.165 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.772 2.638 5.741 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.458 3.191 5.614 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.499 1.425 4.630 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.437 1.759 3.676 1.00 16.06 C ATOM 1133 C LEU A 71 -11.151 3.110 3.957 1.00 18.09 C ATOM 1134 O LEU A 71 -11.658 3.388 5.047 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.571 0.670 3.397 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.971 -0.688 2.916 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.022 -1.784 2.751 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.980 -0.679 1.714 1.00 19.57 C ATOM 0 H LEU A 71 -9.887 1.321 5.568 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.812 1.829 2.785 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.150 0.509 4.306 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.260 1.049 2.643 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.325 -0.923 3.762 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.540 -2.702 2.415 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.515 -1.962 3.707 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.761 -1.471 2.014 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.654 -1.698 1.504 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.477 -0.268 0.835 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.114 -0.065 1.961 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.087 3.976 2.947 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.611 5.346 2.930 1.00 25.83 C ATOM 1152 C ARG A 72 -13.093 5.319 2.496 1.00 27.74 C ATOM 1153 O ARG A 72 -13.575 4.283 1.986 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.704 6.139 1.916 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.942 7.681 1.916 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.950 8.474 1.083 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.289 9.901 1.245 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.413 10.873 1.061 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.191 10.678 0.655 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.754 12.120 1.265 1.00 35.02 N ATOM 0 H ARG A 72 -10.641 3.727 2.064 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.583 5.826 3.908 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.658 5.944 2.152 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.881 5.755 0.911 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.948 7.880 1.546 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.903 8.041 2.944 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.929 8.281 1.413 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.007 8.181 0.035 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.242 10.148 1.511 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.863 9.732 0.460 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.562 11.471 0.532 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.701 12.347 1.568 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.073 12.865 1.121 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.832 6.389 2.690 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.228 6.497 2.302 1.00 30.76 C ATOM 1176 C LEU A 73 -15.363 7.653 1.341 1.00 32.18 C ATOM 1177 O LEU A 73 -14.754 8.713 1.496 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.195 6.844 3.492 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.314 5.598 4.425 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.815 5.952 5.847 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.195 4.444 3.870 1.00 29.11 C ATOM 0 H LEU A 73 -13.472 7.234 3.134 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.501 5.526 1.890 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.814 7.699 4.051 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.177 7.125 3.111 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.286 5.239 4.471 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.877 5.044 6.447 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.120 6.650 6.314 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.801 6.411 5.781 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.216 3.625 4.588 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.209 4.808 3.704 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.778 4.089 2.927 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.236 7.556 0.288 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.552 8.695 -0.512 1.00 35.33 C ATOM 1195 C ARG A 74 -17.228 9.828 0.315 1.00 36.22 C ATOM 1196 O ARG A 74 -17.920 9.648 1.340 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.459 8.302 -1.734 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.898 7.114 -2.579 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.608 7.365 -3.357 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.275 6.147 -4.018 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.193 5.875 -4.742 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.400 6.867 -5.176 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.968 4.621 -5.184 1.00 41.93 N ATOM 0 H ARG A 74 -16.706 6.695 0.009 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.604 9.079 -0.889 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.451 8.039 -1.368 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.578 9.171 -2.381 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.731 6.271 -1.909 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.668 6.810 -3.288 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.744 8.171 -4.079 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.806 7.671 -2.685 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.951 5.389 -3.924 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.626 7.836 -4.951 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.572 6.652 -5.731 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.629 3.876 -4.963 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.137 4.417 -5.739 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.893 11.042 -0.095 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.412 12.161 0.713 1.00 36.07 C ATOM 1219 C GLY A 75 -16.445 12.562 1.836 1.00 36.16 C ATOM 1220 O GLY A 75 -16.774 13.384 2.678 1.00 36.26 O ATOM 0 H GLY A 75 -16.319 11.279 -0.904 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.593 13.020 0.067 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.372 11.880 1.146 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.281 11.954 1.848 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.271 12.180 2.803 1.00 36.19 C ATOM 1226 C GLY A 76 -12.942 11.773 2.271 1.00 36.20 C ATOM 1227 O GLY A 76 -12.502 12.297 1.226 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.260 10.920 2.933 1.00 0.00 O ATOM 0 H GLY A 76 -15.020 11.258 1.149 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.251 13.235 3.076 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.491 11.620 3.712 1.00 36.19 H new TER 1232 GLY A 76