USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 170:sc= 0 (180deg=-0.0921) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -1.49 X(o=-1.5,f=-1.7) USER MOD Single : A 13 ASN : amide:sc= -1.05 K(o=-1.1,f=-3!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.236 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.0229 X(o=-0.023,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0133) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -1.01 K(o=-1,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.055 -6.239 2.316 1.00 0.00 N ATOM 2 CA SER A 1 6.978 -5.682 3.298 1.00 0.00 C ATOM 3 C SER A 1 7.920 -4.673 2.647 1.00 0.00 C ATOM 4 O SER A 1 9.114 -4.645 2.940 1.00 0.00 O ATOM 5 CB SER A 1 7.787 -6.798 3.960 1.00 0.00 C ATOM 6 OG SER A 1 6.973 -7.579 4.818 1.00 0.00 O ATOM 0 H1 SER A 1 5.541 -7.039 2.737 1.00 0.00 H new ATOM 0 H2 SER A 1 5.376 -5.507 2.023 1.00 0.00 H new ATOM 0 H3 SER A 1 6.588 -6.568 1.486 1.00 0.00 H new ATOM 0 HA SER A 1 6.392 -5.167 4.060 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.229 -7.435 3.194 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.610 -6.366 4.529 1.00 0.00 H new ATOM 0 HG SER A 1 7.514 -8.286 5.227 1.00 0.00 H new ATOM 12 N GLU A 2 7.371 -3.847 1.761 1.00 0.00 N ATOM 13 CA GLU A 2 8.162 -2.837 1.068 1.00 0.00 C ATOM 14 C GLU A 2 7.382 -1.532 0.936 1.00 0.00 C ATOM 15 O GLU A 2 6.158 -1.510 1.068 1.00 0.00 O ATOM 16 CB GLU A 2 8.573 -3.341 -0.317 1.00 0.00 C ATOM 17 CG GLU A 2 9.906 -4.071 -0.327 1.00 0.00 C ATOM 18 CD GLU A 2 10.536 -4.114 -1.706 1.00 0.00 C ATOM 19 OE1 GLU A 2 9.803 -4.363 -2.686 1.00 0.00 O ATOM 20 OE2 GLU A 2 11.762 -3.899 -1.804 1.00 0.00 O ATOM 0 H GLU A 2 6.383 -3.858 1.507 1.00 0.00 H new ATOM 0 HA GLU A 2 9.059 -2.646 1.658 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.799 -4.009 -0.696 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.626 -2.494 -1.002 1.00 0.00 H new ATOM 0 HG2 GLU A 2 10.590 -3.581 0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.761 -5.089 0.034 1.00 0.00 H new ATOM 27 N LYS A 3 8.100 -0.445 0.674 1.00 0.00 N ATOM 28 CA LYS A 3 7.477 0.865 0.522 1.00 0.00 C ATOM 29 C LYS A 3 8.348 1.786 -0.327 1.00 0.00 C ATOM 30 O LYS A 3 9.001 2.700 0.175 1.00 0.00 O ATOM 31 CB LYS A 3 7.233 1.499 1.894 1.00 0.00 C ATOM 32 CG LYS A 3 6.006 0.956 2.605 1.00 0.00 C ATOM 33 CD LYS A 3 5.543 1.891 3.710 1.00 0.00 C ATOM 34 CE LYS A 3 6.242 1.587 5.026 1.00 0.00 C ATOM 35 NZ LYS A 3 5.485 2.121 6.192 1.00 0.00 N ATOM 0 H LYS A 3 9.114 -0.445 0.562 1.00 0.00 H new ATOM 0 HA LYS A 3 6.521 0.729 0.016 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.109 1.335 2.522 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.125 2.577 1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.200 0.815 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.232 -0.023 3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.741 2.923 3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.465 1.797 3.839 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.361 0.509 5.133 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.243 2.019 5.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.994 1.893 7.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.393 3.153 6.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.539 1.690 6.219 1.00 0.00 H new ATOM 49 N PRO A 4 8.356 1.542 -1.646 1.00 0.00 N ATOM 50 CA PRO A 4 9.141 2.339 -2.594 1.00 0.00 C ATOM 51 C PRO A 4 8.590 3.751 -2.759 1.00 0.00 C ATOM 52 O PRO A 4 9.235 4.613 -3.355 1.00 0.00 O ATOM 53 CB PRO A 4 9.015 1.559 -3.904 1.00 0.00 C ATOM 54 CG PRO A 4 7.737 0.804 -3.774 1.00 0.00 C ATOM 55 CD PRO A 4 7.601 0.469 -2.315 1.00 0.00 C ATOM 0 HA PRO A 4 10.170 2.473 -2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.993 2.229 -4.763 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.860 0.885 -4.047 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.893 1.403 -4.117 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.754 -0.100 -4.382 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.557 0.457 -2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.014 -0.514 -2.088 1.00 0.00 H new ATOM 63 N GLN A 5 7.393 3.980 -2.228 1.00 0.00 N ATOM 64 CA GLN A 5 6.757 5.289 -2.315 1.00 0.00 C ATOM 65 C GLN A 5 7.034 6.115 -1.063 1.00 0.00 C ATOM 66 O GLN A 5 6.280 7.029 -0.732 1.00 0.00 O ATOM 67 CB GLN A 5 5.248 5.134 -2.515 1.00 0.00 C ATOM 68 CG GLN A 5 4.565 4.354 -1.403 1.00 0.00 C ATOM 69 CD GLN A 5 3.080 4.169 -1.647 1.00 0.00 C ATOM 70 OE1 GLN A 5 2.577 4.459 -2.733 1.00 0.00 O ATOM 71 NE2 GLN A 5 2.370 3.683 -0.636 1.00 0.00 N ATOM 0 H GLN A 5 6.845 3.276 -1.733 1.00 0.00 H new ATOM 0 HA GLN A 5 7.179 5.813 -3.173 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.795 6.123 -2.585 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.065 4.632 -3.465 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.038 3.377 -1.306 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.712 4.874 -0.456 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.828 3.456 0.247 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.366 3.536 -0.742 1.00 0.00 H new ATOM 80 N GLN A 6 8.120 5.785 -0.372 1.00 0.00 N ATOM 81 CA GLN A 6 8.495 6.495 0.845 1.00 0.00 C ATOM 82 C GLN A 6 9.305 7.745 0.519 1.00 0.00 C ATOM 83 O GLN A 6 9.268 8.730 1.256 1.00 0.00 O ATOM 84 CB GLN A 6 9.300 5.579 1.769 1.00 0.00 C ATOM 85 CG GLN A 6 8.441 4.795 2.748 1.00 0.00 C ATOM 86 CD GLN A 6 8.031 5.618 3.953 1.00 0.00 C ATOM 87 OE1 GLN A 6 8.791 5.758 4.911 1.00 0.00 O ATOM 88 NE2 GLN A 6 6.823 6.168 3.911 1.00 0.00 N ATOM 0 H GLN A 6 8.755 5.031 -0.634 1.00 0.00 H new ATOM 0 HA GLN A 6 7.580 6.799 1.353 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.875 4.880 1.162 1.00 0.00 H new ATOM 0 HB3 GLN A 6 10.017 6.180 2.328 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.548 4.437 2.236 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.990 3.915 3.083 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.226 6.026 3.096 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.492 6.733 4.693 1.00 0.00 H new ATOM 97 N GLU A 7 10.035 7.698 -0.591 1.00 0.00 N ATOM 98 CA GLU A 7 10.853 8.828 -1.015 1.00 0.00 C ATOM 99 C GLU A 7 9.979 10.017 -1.406 1.00 0.00 C ATOM 100 O GLU A 7 10.351 11.172 -1.193 1.00 0.00 O ATOM 101 CB GLU A 7 11.745 8.428 -2.192 1.00 0.00 C ATOM 102 CG GLU A 7 13.230 8.460 -1.870 1.00 0.00 C ATOM 103 CD GLU A 7 13.602 7.522 -0.738 1.00 0.00 C ATOM 104 OE1 GLU A 7 13.886 6.338 -1.018 1.00 0.00 O ATOM 105 OE2 GLU A 7 13.609 7.971 0.427 1.00 0.00 O ATOM 0 H GLU A 7 10.077 6.890 -1.212 1.00 0.00 H new ATOM 0 HA GLU A 7 11.482 9.122 -0.175 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.474 7.424 -2.517 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.549 9.098 -3.029 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.797 8.191 -2.761 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.518 9.477 -1.604 1.00 0.00 H new ATOM 112 N LEU A 8 8.817 9.725 -1.980 1.00 0.00 N ATOM 113 CA LEU A 8 7.889 10.769 -2.400 1.00 0.00 C ATOM 114 C LEU A 8 7.526 11.679 -1.231 1.00 0.00 C ATOM 115 O LEU A 8 7.588 12.903 -1.343 1.00 0.00 O ATOM 116 CB LEU A 8 6.621 10.145 -2.988 1.00 0.00 C ATOM 117 CG LEU A 8 5.665 11.106 -3.694 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.377 11.835 -4.822 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.450 10.358 -4.223 1.00 0.00 C ATOM 0 H LEU A 8 8.495 8.775 -2.165 1.00 0.00 H new ATOM 0 HA LEU A 8 8.380 11.370 -3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.916 9.372 -3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.078 9.649 -2.184 1.00 0.00 H new ATOM 0 HG LEU A 8 5.324 11.846 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.680 12.515 -5.313 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.214 12.404 -4.417 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.748 11.110 -5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.781 11.058 -4.722 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.772 9.596 -4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.925 9.883 -3.394 1.00 0.00 H new ATOM 131 N GLU A 9 7.151 11.072 -0.110 1.00 0.00 N ATOM 132 CA GLU A 9 6.781 11.828 1.081 1.00 0.00 C ATOM 133 C GLU A 9 7.862 12.845 1.436 1.00 0.00 C ATOM 134 O GLU A 9 7.565 13.938 1.917 1.00 0.00 O ATOM 135 CB GLU A 9 6.547 10.883 2.261 1.00 0.00 C ATOM 136 CG GLU A 9 5.389 9.922 2.051 1.00 0.00 C ATOM 137 CD GLU A 9 4.043 10.561 2.331 1.00 0.00 C ATOM 138 OE1 GLU A 9 3.806 10.964 3.489 1.00 0.00 O ATOM 139 OE2 GLU A 9 3.225 10.657 1.392 1.00 0.00 O ATOM 0 H GLU A 9 7.095 10.059 -0.001 1.00 0.00 H new ATOM 0 HA GLU A 9 5.857 12.365 0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.456 10.309 2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.360 11.474 3.157 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.407 9.556 1.024 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.518 9.056 2.700 1.00 0.00 H new ATOM 146 N GLU A 10 9.116 12.475 1.197 1.00 0.00 N ATOM 147 CA GLU A 10 10.241 13.354 1.494 1.00 0.00 C ATOM 148 C GLU A 10 10.296 14.519 0.511 1.00 0.00 C ATOM 149 O GLU A 10 10.549 15.661 0.897 1.00 0.00 O ATOM 150 CB GLU A 10 11.555 12.571 1.448 1.00 0.00 C ATOM 151 CG GLU A 10 11.567 11.349 2.350 1.00 0.00 C ATOM 152 CD GLU A 10 11.228 11.683 3.790 1.00 0.00 C ATOM 153 OE1 GLU A 10 11.980 12.463 4.411 1.00 0.00 O ATOM 154 OE2 GLU A 10 10.210 11.165 4.295 1.00 0.00 O ATOM 0 H GLU A 10 9.378 11.573 0.799 1.00 0.00 H new ATOM 0 HA GLU A 10 10.100 13.755 2.498 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.745 12.257 0.422 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.372 13.232 1.735 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.853 10.617 1.973 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.552 10.883 2.311 1.00 0.00 H new ATOM 161 N CYS A 11 10.057 14.223 -0.762 1.00 0.00 N ATOM 162 CA CYS A 11 10.078 15.244 -1.803 1.00 0.00 C ATOM 163 C CYS A 11 8.985 16.283 -1.567 1.00 0.00 C ATOM 164 O CYS A 11 9.254 17.484 -1.536 1.00 0.00 O ATOM 165 CB CYS A 11 9.898 14.603 -3.180 1.00 0.00 C ATOM 166 SG CYS A 11 10.607 15.572 -4.550 1.00 0.00 S ATOM 0 H CYS A 11 9.846 13.283 -1.098 1.00 0.00 H new ATOM 0 HA CYS A 11 11.046 15.744 -1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.358 13.615 -3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.834 14.457 -3.365 1.00 0.00 H new ATOM 171 N GLN A 12 7.754 15.811 -1.400 1.00 0.00 N ATOM 172 CA GLN A 12 6.622 16.699 -1.166 1.00 0.00 C ATOM 173 C GLN A 12 6.786 17.458 0.147 1.00 0.00 C ATOM 174 O GLN A 12 6.495 18.650 0.227 1.00 0.00 O ATOM 175 CB GLN A 12 5.316 15.902 -1.147 1.00 0.00 C ATOM 176 CG GLN A 12 5.096 15.067 -2.399 1.00 0.00 C ATOM 177 CD GLN A 12 3.629 14.795 -2.667 1.00 0.00 C ATOM 178 OE1 GLN A 12 2.872 14.456 -1.757 1.00 0.00 O ATOM 179 NE2 GLN A 12 3.219 14.942 -3.922 1.00 0.00 N ATOM 0 H GLN A 12 7.515 14.820 -1.422 1.00 0.00 H new ATOM 0 HA GLN A 12 6.587 17.422 -1.981 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.313 15.245 -0.277 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.480 16.592 -1.029 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.529 15.583 -3.256 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.625 14.119 -2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.881 15.225 -4.645 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.242 14.772 -4.163 1.00 0.00 H new ATOM 188 N ASN A 13 7.255 16.757 1.175 1.00 0.00 N ATOM 189 CA ASN A 13 7.456 17.364 2.486 1.00 0.00 C ATOM 190 C ASN A 13 8.384 18.571 2.389 1.00 0.00 C ATOM 191 O ASN A 13 8.166 19.589 3.046 1.00 0.00 O ATOM 192 CB ASN A 13 8.035 16.338 3.462 1.00 0.00 C ATOM 193 CG ASN A 13 6.958 15.515 4.143 1.00 0.00 C ATOM 194 OD1 ASN A 13 5.765 15.748 3.944 1.00 0.00 O ATOM 195 ND2 ASN A 13 7.374 14.548 4.951 1.00 0.00 N ATOM 0 H ASN A 13 7.503 15.769 1.125 1.00 0.00 H new ATOM 0 HA ASN A 13 6.488 17.701 2.856 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.712 15.673 2.926 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.627 16.854 4.218 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.695 13.962 5.437 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.373 14.391 5.086 1.00 0.00 H new ATOM 202 N VAL A 14 9.420 18.450 1.566 1.00 0.00 N ATOM 203 CA VAL A 14 10.381 19.531 1.381 1.00 0.00 C ATOM 204 C VAL A 14 9.760 20.691 0.609 1.00 0.00 C ATOM 205 O VAL A 14 10.016 21.857 0.909 1.00 0.00 O ATOM 206 CB VAL A 14 11.636 19.045 0.633 1.00 0.00 C ATOM 207 CG1 VAL A 14 12.607 20.196 0.414 1.00 0.00 C ATOM 208 CG2 VAL A 14 12.305 17.911 1.396 1.00 0.00 C ATOM 0 H VAL A 14 9.616 17.614 1.016 1.00 0.00 H new ATOM 0 HA VAL A 14 10.670 19.872 2.375 1.00 0.00 H new ATOM 0 HB VAL A 14 11.332 18.667 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.488 19.833 -0.116 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.123 20.973 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.907 20.607 1.378 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.190 17.580 0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.596 18.261 2.386 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.608 17.079 1.496 1.00 0.00 H new ATOM 218 N CYS A 15 8.943 20.362 -0.385 1.00 0.00 N ATOM 219 CA CYS A 15 8.285 21.376 -1.201 1.00 0.00 C ATOM 220 C CYS A 15 7.420 22.291 -0.340 1.00 0.00 C ATOM 221 O CYS A 15 7.430 23.511 -0.507 1.00 0.00 O ATOM 222 CB CYS A 15 7.428 20.713 -2.282 1.00 0.00 C ATOM 223 SG CYS A 15 8.374 19.707 -3.469 1.00 0.00 S ATOM 0 H CYS A 15 8.720 19.401 -0.645 1.00 0.00 H new ATOM 0 HA CYS A 15 9.057 21.980 -1.678 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.681 20.081 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.888 21.487 -2.828 1.00 0.00 H new ATOM 228 N ARG A 16 6.673 21.693 0.582 1.00 0.00 N ATOM 229 CA ARG A 16 5.801 22.454 1.469 1.00 0.00 C ATOM 230 C ARG A 16 6.617 23.341 2.404 1.00 0.00 C ATOM 231 O ARG A 16 6.081 24.251 3.037 1.00 0.00 O ATOM 232 CB ARG A 16 4.919 21.508 2.287 1.00 0.00 C ATOM 233 CG ARG A 16 4.091 20.559 1.436 1.00 0.00 C ATOM 234 CD ARG A 16 3.886 19.222 2.132 1.00 0.00 C ATOM 235 NE ARG A 16 3.472 18.178 1.199 1.00 0.00 N ATOM 236 CZ ARG A 16 2.863 17.058 1.572 1.00 0.00 C ATOM 237 NH1 ARG A 16 2.597 16.839 2.853 1.00 0.00 N ATOM 238 NH2 ARG A 16 2.517 16.155 0.664 1.00 0.00 N ATOM 0 H ARG A 16 6.654 20.685 0.734 1.00 0.00 H new ATOM 0 HA ARG A 16 5.166 23.091 0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.550 20.925 2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.250 22.099 2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.123 21.011 1.222 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.587 20.400 0.479 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.812 18.923 2.623 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.132 19.331 2.912 1.00 0.00 H new ATOM 0 HE ARG A 16 3.661 18.316 0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.860 17.531 3.554 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.129 15.978 3.137 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.719 16.320 -0.322 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.049 15.295 0.952 1.00 0.00 H new ATOM 252 N MET A 17 7.915 23.070 2.486 1.00 0.00 N ATOM 253 CA MET A 17 8.805 23.844 3.343 1.00 0.00 C ATOM 254 C MET A 17 9.649 24.811 2.518 1.00 0.00 C ATOM 255 O MET A 17 10.708 25.259 2.958 1.00 0.00 O ATOM 256 CB MET A 17 9.715 22.912 4.145 1.00 0.00 C ATOM 257 CG MET A 17 9.129 22.495 5.484 1.00 0.00 C ATOM 258 SD MET A 17 10.217 22.883 6.869 1.00 0.00 S ATOM 259 CE MET A 17 11.302 21.458 6.857 1.00 0.00 C ATOM 0 H MET A 17 8.374 22.320 1.969 1.00 0.00 H new ATOM 0 HA MET A 17 8.191 24.422 4.033 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.919 22.020 3.553 1.00 0.00 H new ATOM 0 HB3 MET A 17 10.671 23.408 4.315 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.171 22.995 5.628 1.00 0.00 H new ATOM 0 HG3 MET A 17 8.931 21.423 5.472 1.00 0.00 H new ATOM 0 HE1 MET A 17 12.034 21.551 7.659 1.00 0.00 H new ATOM 0 HE2 MET A 17 10.714 20.552 7.005 1.00 0.00 H new ATOM 0 HE3 MET A 17 11.819 21.402 5.899 1.00 0.00 H new ATOM 269 N LYS A 18 9.172 25.130 1.319 1.00 0.00 N ATOM 270 CA LYS A 18 9.882 26.044 0.432 1.00 0.00 C ATOM 271 C LYS A 18 9.539 27.494 0.757 1.00 0.00 C ATOM 272 O LYS A 18 10.356 28.394 0.564 1.00 0.00 O ATOM 273 CB LYS A 18 9.535 25.742 -1.028 1.00 0.00 C ATOM 274 CG LYS A 18 10.016 24.380 -1.498 1.00 0.00 C ATOM 275 CD LYS A 18 11.530 24.332 -1.614 1.00 0.00 C ATOM 276 CE LYS A 18 11.994 24.717 -3.011 1.00 0.00 C ATOM 277 NZ LYS A 18 12.054 23.539 -3.920 1.00 0.00 N ATOM 0 H LYS A 18 8.297 24.769 0.940 1.00 0.00 H new ATOM 0 HA LYS A 18 10.952 25.900 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.454 25.800 -1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.973 26.512 -1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.679 23.614 -0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.569 24.149 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.974 25.008 -0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.883 23.329 -1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.316 25.462 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.979 25.180 -2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.374 23.843 -4.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.721 22.839 -3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.109 23.112 -3.997 1.00 0.00 H new ATOM 291 N ARG A 19 8.325 27.713 1.254 1.00 0.00 N ATOM 292 CA ARG A 19 7.875 29.054 1.605 1.00 0.00 C ATOM 293 C ARG A 19 8.081 30.020 0.442 1.00 0.00 C ATOM 294 O ARG A 19 8.472 31.170 0.638 1.00 0.00 O ATOM 295 CB ARG A 19 8.623 29.560 2.840 1.00 0.00 C ATOM 296 CG ARG A 19 8.141 28.940 4.141 1.00 0.00 C ATOM 297 CD ARG A 19 6.949 29.693 4.709 1.00 0.00 C ATOM 298 NE ARG A 19 5.708 29.356 4.017 1.00 0.00 N ATOM 299 CZ ARG A 19 4.576 30.035 4.167 1.00 0.00 C ATOM 300 NH1 ARG A 19 4.528 31.081 4.980 1.00 0.00 N ATOM 301 NH2 ARG A 19 3.488 29.666 3.502 1.00 0.00 N ATOM 0 H ARG A 19 7.637 26.979 1.422 1.00 0.00 H new ATOM 0 HA ARG A 19 6.809 29.004 1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.686 29.352 2.721 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.515 30.643 2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.867 27.899 3.970 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.953 28.940 4.868 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.847 29.463 5.769 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.127 30.766 4.632 1.00 0.00 H new ATOM 0 HE ARG A 19 5.710 28.556 3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.362 31.367 5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.657 31.600 5.093 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.521 28.861 2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.619 30.187 3.617 1.00 0.00 H new ATOM 315 N TRP A 20 7.815 29.543 -0.769 1.00 0.00 N ATOM 316 CA TRP A 20 7.971 30.364 -1.965 1.00 0.00 C ATOM 317 C TRP A 20 6.621 30.874 -2.455 1.00 0.00 C ATOM 318 O TRP A 20 6.381 32.080 -2.500 1.00 0.00 O ATOM 319 CB TRP A 20 8.661 29.564 -3.071 1.00 0.00 C ATOM 320 CG TRP A 20 10.153 29.706 -3.065 1.00 0.00 C ATOM 321 CD1 TRP A 20 11.073 28.697 -3.063 1.00 0.00 C ATOM 322 CD2 TRP A 20 10.897 30.929 -3.057 1.00 0.00 C ATOM 323 NE1 TRP A 20 12.344 29.219 -3.055 1.00 0.00 N ATOM 324 CE2 TRP A 20 12.263 30.586 -3.052 1.00 0.00 C ATOM 325 CE3 TRP A 20 10.542 32.281 -3.056 1.00 0.00 C ATOM 326 CZ2 TRP A 20 13.272 31.546 -3.045 1.00 0.00 C ATOM 327 CZ3 TRP A 20 11.544 33.233 -3.049 1.00 0.00 C ATOM 328 CH2 TRP A 20 12.896 32.862 -3.044 1.00 0.00 C ATOM 0 H TRP A 20 7.491 28.593 -0.949 1.00 0.00 H new ATOM 0 HA TRP A 20 8.590 31.223 -1.708 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.403 28.511 -2.962 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.276 29.888 -4.038 1.00 0.00 H new ATOM 0 HD1 TRP A 20 10.836 27.643 -3.067 1.00 0.00 H new ATOM 0 HE1 TRP A 20 13.208 28.676 -3.052 1.00 0.00 H new ATOM 0 HE3 TRP A 20 9.503 32.576 -3.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 14.314 31.262 -3.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 11.281 34.280 -3.047 1.00 0.00 H new ATOM 0 HH2 TRP A 20 13.656 33.630 -3.039 1.00 0.00 H new ATOM 339 N SER A 21 5.741 29.947 -2.822 1.00 0.00 N ATOM 340 CA SER A 21 4.414 30.304 -3.312 1.00 0.00 C ATOM 341 C SER A 21 3.583 29.055 -3.587 1.00 0.00 C ATOM 342 O SER A 21 4.117 28.002 -3.937 1.00 0.00 O ATOM 343 CB SER A 21 4.527 31.145 -4.585 1.00 0.00 C ATOM 344 OG SER A 21 5.269 30.465 -5.582 1.00 0.00 O ATOM 0 H SER A 21 5.923 28.944 -2.789 1.00 0.00 H new ATOM 0 HA SER A 21 3.914 30.890 -2.541 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.531 31.375 -4.962 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.008 32.096 -4.355 1.00 0.00 H new ATOM 0 HG SER A 21 5.325 31.023 -6.386 1.00 0.00 H new ATOM 350 N THR A 22 2.269 29.179 -3.424 1.00 0.00 N ATOM 351 CA THR A 22 1.362 28.061 -3.653 1.00 0.00 C ATOM 352 C THR A 22 1.603 27.428 -5.019 1.00 0.00 C ATOM 353 O THR A 22 1.507 26.211 -5.174 1.00 0.00 O ATOM 354 CB THR A 22 -0.110 28.504 -3.558 1.00 0.00 C ATOM 355 OG1 THR A 22 -0.975 27.391 -3.813 1.00 0.00 O ATOM 356 CG2 THR A 22 -0.405 29.619 -4.551 1.00 0.00 C ATOM 0 H THR A 22 1.810 30.042 -3.134 1.00 0.00 H new ATOM 0 HA THR A 22 1.564 27.326 -2.874 1.00 0.00 H new ATOM 0 HB THR A 22 -0.289 28.879 -2.550 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.909 27.681 -3.749 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.450 29.915 -4.465 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.234 30.476 -4.336 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.210 29.266 -5.563 1.00 0.00 H new ATOM 364 N GLU A 23 1.918 28.262 -6.005 1.00 0.00 N ATOM 365 CA GLU A 23 2.174 27.782 -7.358 1.00 0.00 C ATOM 366 C GLU A 23 3.415 26.895 -7.394 1.00 0.00 C ATOM 367 O GLU A 23 3.415 25.834 -8.019 1.00 0.00 O ATOM 368 CB GLU A 23 2.349 28.961 -8.317 1.00 0.00 C ATOM 369 CG GLU A 23 1.035 29.539 -8.816 1.00 0.00 C ATOM 370 CD GLU A 23 1.227 30.795 -9.643 1.00 0.00 C ATOM 371 OE1 GLU A 23 1.615 31.832 -9.065 1.00 0.00 O ATOM 372 OE2 GLU A 23 0.990 30.742 -10.868 1.00 0.00 O ATOM 0 H GLU A 23 2.002 29.272 -5.892 1.00 0.00 H new ATOM 0 HA GLU A 23 1.315 27.190 -7.675 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.914 29.746 -7.815 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.942 28.638 -9.172 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.517 28.790 -9.415 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.394 29.764 -7.963 1.00 0.00 H new ATOM 379 N MET A 24 4.472 27.337 -6.720 1.00 0.00 N ATOM 380 CA MET A 24 5.720 26.584 -6.676 1.00 0.00 C ATOM 381 C MET A 24 5.561 25.317 -5.843 1.00 0.00 C ATOM 382 O MET A 24 6.001 24.239 -6.244 1.00 0.00 O ATOM 383 CB MET A 24 6.842 27.450 -6.100 1.00 0.00 C ATOM 384 CG MET A 24 7.189 28.651 -6.965 1.00 0.00 C ATOM 385 SD MET A 24 8.296 28.231 -8.325 1.00 0.00 S ATOM 386 CE MET A 24 8.087 29.660 -9.385 1.00 0.00 C ATOM 0 H MET A 24 4.489 28.213 -6.197 1.00 0.00 H new ATOM 0 HA MET A 24 5.979 26.297 -7.695 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.549 27.799 -5.110 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.733 26.836 -5.971 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.272 29.081 -7.368 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.655 29.417 -6.346 1.00 0.00 H new ATOM 0 HE1 MET A 24 8.710 29.549 -10.273 1.00 0.00 H new ATOM 0 HE2 MET A 24 7.042 29.742 -9.683 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.382 30.560 -8.845 1.00 0.00 H new ATOM 396 N VAL A 25 4.930 25.453 -4.680 1.00 0.00 N ATOM 397 CA VAL A 25 4.712 24.318 -3.792 1.00 0.00 C ATOM 398 C VAL A 25 3.938 23.209 -4.496 1.00 0.00 C ATOM 399 O VAL A 25 4.379 22.060 -4.539 1.00 0.00 O ATOM 400 CB VAL A 25 3.945 24.738 -2.523 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.882 23.586 -1.532 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.591 25.961 -1.892 1.00 0.00 C ATOM 0 H VAL A 25 4.561 26.338 -4.332 1.00 0.00 H new ATOM 0 HA VAL A 25 5.696 23.946 -3.507 1.00 0.00 H new ATOM 0 HB VAL A 25 2.925 24.999 -2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.337 23.901 -0.642 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.371 22.739 -1.990 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.893 23.291 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.037 26.244 -0.997 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.622 25.730 -1.623 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.578 26.787 -2.603 1.00 0.00 H new ATOM 412 N HIS A 26 2.782 23.561 -5.049 1.00 0.00 N ATOM 413 CA HIS A 26 1.947 22.596 -5.756 1.00 0.00 C ATOM 414 C HIS A 26 2.725 21.931 -6.887 1.00 0.00 C ATOM 415 O HIS A 26 2.804 20.704 -6.962 1.00 0.00 O ATOM 416 CB HIS A 26 0.699 23.281 -6.314 1.00 0.00 C ATOM 417 CG HIS A 26 -0.313 23.627 -5.266 1.00 0.00 C ATOM 418 ND1 HIS A 26 -1.623 23.944 -5.560 1.00 0.00 N ATOM 419 CD2 HIS A 26 -0.203 23.703 -3.919 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.273 24.202 -4.440 1.00 0.00 C ATOM 421 NE2 HIS A 26 -1.434 24.062 -3.429 1.00 0.00 N ATOM 0 H HIS A 26 2.402 24.507 -5.021 1.00 0.00 H new ATOM 0 HA HIS A 26 1.643 21.827 -5.046 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.996 24.191 -6.835 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.236 22.628 -7.053 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.688 23.516 -3.338 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.314 24.480 -4.363 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.664 24.198 -2.445 1.00 0.00 H new ATOM 429 N ARG A 27 3.298 22.747 -7.766 1.00 0.00 N ATOM 430 CA ARG A 27 4.068 22.238 -8.894 1.00 0.00 C ATOM 431 C ARG A 27 5.177 21.305 -8.418 1.00 0.00 C ATOM 432 O ARG A 27 5.361 20.214 -8.959 1.00 0.00 O ATOM 433 CB ARG A 27 4.668 23.395 -9.694 1.00 0.00 C ATOM 434 CG ARG A 27 5.445 22.949 -10.922 1.00 0.00 C ATOM 435 CD ARG A 27 6.528 23.950 -11.290 1.00 0.00 C ATOM 436 NE ARG A 27 7.859 23.349 -11.268 1.00 0.00 N ATOM 437 CZ ARG A 27 8.313 22.535 -12.214 1.00 0.00 C ATOM 438 NH1 ARG A 27 7.548 22.226 -13.252 1.00 0.00 N ATOM 439 NH2 ARG A 27 9.536 22.028 -12.124 1.00 0.00 N ATOM 0 H ARG A 27 3.243 23.764 -7.718 1.00 0.00 H new ATOM 0 HA ARG A 27 3.393 21.673 -9.537 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.866 24.064 -10.005 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.329 23.970 -9.045 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.897 21.975 -10.734 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.761 22.826 -11.762 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.328 24.352 -12.283 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.498 24.789 -10.595 1.00 0.00 H new ATOM 0 HE ARG A 27 8.473 23.566 -10.483 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.608 22.614 -13.326 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.900 21.600 -13.977 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.128 22.263 -11.328 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.884 21.403 -12.851 1.00 0.00 H new ATOM 453 N CYS A 28 5.914 21.741 -7.402 1.00 0.00 N ATOM 454 CA CYS A 28 7.005 20.946 -6.851 1.00 0.00 C ATOM 455 C CYS A 28 6.531 19.536 -6.509 1.00 0.00 C ATOM 456 O CYS A 28 7.198 18.552 -6.827 1.00 0.00 O ATOM 457 CB CYS A 28 7.576 21.621 -5.603 1.00 0.00 C ATOM 458 SG CYS A 28 9.076 20.822 -4.946 1.00 0.00 S ATOM 0 H CYS A 28 5.775 22.641 -6.943 1.00 0.00 H new ATOM 0 HA CYS A 28 7.787 20.874 -7.607 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.804 22.661 -5.837 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.812 21.630 -4.826 1.00 0.00 H new ATOM 463 N GLU A 29 5.375 19.448 -5.859 1.00 0.00 N ATOM 464 CA GLU A 29 4.814 18.159 -5.471 1.00 0.00 C ATOM 465 C GLU A 29 4.432 17.340 -6.701 1.00 0.00 C ATOM 466 O GLU A 29 4.564 16.116 -6.711 1.00 0.00 O ATOM 467 CB GLU A 29 3.588 18.360 -4.578 1.00 0.00 C ATOM 468 CG GLU A 29 3.915 18.963 -3.222 1.00 0.00 C ATOM 469 CD GLU A 29 2.979 18.485 -2.129 1.00 0.00 C ATOM 470 OE1 GLU A 29 2.554 17.311 -2.182 1.00 0.00 O ATOM 471 OE2 GLU A 29 2.670 19.285 -1.221 1.00 0.00 O ATOM 0 H GLU A 29 4.809 20.253 -5.590 1.00 0.00 H new ATOM 0 HA GLU A 29 5.575 17.613 -4.914 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.877 19.007 -5.092 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.095 17.399 -4.430 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.940 18.709 -2.954 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.863 20.050 -3.290 1.00 0.00 H new ATOM 478 N LYS A 30 3.956 18.024 -7.736 1.00 0.00 N ATOM 479 CA LYS A 30 3.556 17.362 -8.972 1.00 0.00 C ATOM 480 C LYS A 30 4.751 16.690 -9.641 1.00 0.00 C ATOM 481 O LYS A 30 4.758 15.477 -9.848 1.00 0.00 O ATOM 482 CB LYS A 30 2.922 18.371 -9.932 1.00 0.00 C ATOM 483 CG LYS A 30 1.442 18.602 -9.681 1.00 0.00 C ATOM 484 CD LYS A 30 0.776 19.286 -10.863 1.00 0.00 C ATOM 485 CE LYS A 30 -0.717 19.469 -10.632 1.00 0.00 C ATOM 486 NZ LYS A 30 -1.253 20.644 -11.374 1.00 0.00 N ATOM 0 H LYS A 30 3.838 19.037 -7.743 1.00 0.00 H new ATOM 0 HA LYS A 30 2.823 16.595 -8.723 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.449 19.321 -9.847 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.058 18.021 -10.955 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.952 17.648 -9.488 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.315 19.213 -8.787 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.241 20.257 -11.032 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.936 18.695 -11.765 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.246 18.569 -10.946 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.907 19.595 -9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.273 20.735 -11.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.766 21.507 -11.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.095 20.512 -12.393 1.00 0.00 H new ATOM 500 N LYS A 31 5.761 17.486 -9.975 1.00 0.00 N ATOM 501 CA LYS A 31 6.963 16.969 -10.619 1.00 0.00 C ATOM 502 C LYS A 31 7.536 15.791 -9.837 1.00 0.00 C ATOM 503 O LYS A 31 7.929 14.779 -10.418 1.00 0.00 O ATOM 504 CB LYS A 31 8.015 18.073 -10.743 1.00 0.00 C ATOM 505 CG LYS A 31 8.319 18.774 -9.430 1.00 0.00 C ATOM 506 CD LYS A 31 9.295 19.922 -9.624 1.00 0.00 C ATOM 507 CE LYS A 31 10.265 20.033 -8.457 1.00 0.00 C ATOM 508 NZ LYS A 31 11.643 20.368 -8.910 1.00 0.00 N ATOM 0 H LYS A 31 5.771 18.493 -9.810 1.00 0.00 H new ATOM 0 HA LYS A 31 6.690 16.622 -11.616 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.936 17.643 -11.137 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.671 18.811 -11.468 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.393 19.152 -8.995 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.735 18.057 -8.722 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.852 19.775 -10.549 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.743 20.856 -9.730 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.914 20.799 -7.765 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.282 19.091 -7.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.273 20.434 -8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.988 19.625 -9.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.632 21.279 -9.411 1.00 0.00 H new ATOM 522 N CYS A 32 7.579 15.929 -8.516 1.00 0.00 N ATOM 523 CA CYS A 32 8.101 14.877 -7.653 1.00 0.00 C ATOM 524 C CYS A 32 7.299 13.589 -7.820 1.00 0.00 C ATOM 525 O CYS A 32 7.858 12.493 -7.808 1.00 0.00 O ATOM 526 CB CYS A 32 8.069 15.324 -6.191 1.00 0.00 C ATOM 527 SG CYS A 32 9.386 16.501 -5.745 1.00 0.00 S ATOM 0 H CYS A 32 7.258 16.760 -8.020 1.00 0.00 H new ATOM 0 HA CYS A 32 9.133 14.683 -7.944 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.102 15.781 -5.983 1.00 0.00 H new ATOM 0 HB3 CYS A 32 8.150 14.445 -5.551 1.00 0.00 H new ATOM 532 N GLU A 33 5.987 13.732 -7.976 1.00 0.00 N ATOM 533 CA GLU A 33 5.108 12.580 -8.144 1.00 0.00 C ATOM 534 C GLU A 33 5.226 12.008 -9.554 1.00 0.00 C ATOM 535 O GLU A 33 5.242 10.792 -9.741 1.00 0.00 O ATOM 536 CB GLU A 33 3.657 12.972 -7.861 1.00 0.00 C ATOM 537 CG GLU A 33 2.651 12.276 -8.763 1.00 0.00 C ATOM 538 CD GLU A 33 2.690 10.767 -8.626 1.00 0.00 C ATOM 539 OE1 GLU A 33 3.285 10.275 -7.644 1.00 0.00 O ATOM 540 OE2 GLU A 33 2.125 10.077 -9.500 1.00 0.00 O ATOM 0 H GLU A 33 5.509 14.633 -7.990 1.00 0.00 H new ATOM 0 HA GLU A 33 5.415 11.814 -7.432 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.423 12.739 -6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.552 14.051 -7.978 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.649 12.633 -8.526 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.849 12.548 -9.800 1.00 0.00 H new ATOM 547 N GLU A 34 5.308 12.894 -10.541 1.00 0.00 N ATOM 548 CA GLU A 34 5.422 12.477 -11.934 1.00 0.00 C ATOM 549 C GLU A 34 6.739 11.745 -12.176 1.00 0.00 C ATOM 550 O GLU A 34 6.760 10.650 -12.739 1.00 0.00 O ATOM 551 CB GLU A 34 5.321 13.689 -12.862 1.00 0.00 C ATOM 552 CG GLU A 34 4.020 14.459 -12.718 1.00 0.00 C ATOM 553 CD GLU A 34 2.927 13.934 -13.629 1.00 0.00 C ATOM 554 OE1 GLU A 34 2.301 12.912 -13.277 1.00 0.00 O ATOM 555 OE2 GLU A 34 2.698 14.545 -14.693 1.00 0.00 O ATOM 0 H GLU A 34 5.298 13.904 -10.402 1.00 0.00 H new ATOM 0 HA GLU A 34 4.601 11.794 -12.151 1.00 0.00 H new ATOM 0 HB2 GLU A 34 6.155 14.361 -12.660 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.423 13.355 -13.894 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.683 14.404 -11.683 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.198 15.511 -12.940 1.00 0.00 H new ATOM 562 N LYS A 35 7.837 12.358 -11.747 1.00 0.00 N ATOM 563 CA LYS A 35 9.159 11.766 -11.915 1.00 0.00 C ATOM 564 C LYS A 35 9.283 10.474 -11.114 1.00 0.00 C ATOM 565 O LYS A 35 10.202 9.684 -11.329 1.00 0.00 O ATOM 566 CB LYS A 35 10.242 12.755 -11.478 1.00 0.00 C ATOM 567 CG LYS A 35 11.286 13.026 -12.548 1.00 0.00 C ATOM 568 CD LYS A 35 12.554 13.617 -11.954 1.00 0.00 C ATOM 569 CE LYS A 35 13.562 13.975 -13.035 1.00 0.00 C ATOM 570 NZ LYS A 35 13.162 15.200 -13.781 1.00 0.00 N ATOM 0 H LYS A 35 7.838 13.265 -11.280 1.00 0.00 H new ATOM 0 HA LYS A 35 9.293 11.532 -12.971 1.00 0.00 H new ATOM 0 HB2 LYS A 35 9.770 13.696 -11.196 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.738 12.368 -10.588 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.525 12.098 -13.068 1.00 0.00 H new ATOM 0 HG3 LYS A 35 10.878 13.711 -13.291 1.00 0.00 H new ATOM 0 HD2 LYS A 35 12.306 14.508 -11.377 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.000 12.903 -11.262 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.541 14.129 -12.582 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.660 13.142 -13.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.921 15.469 -14.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.291 15.011 -14.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.994 15.976 -13.109 1.00 0.00 H new ATOM 584 N PHE A 36 8.351 10.265 -10.190 1.00 0.00 N ATOM 585 CA PHE A 36 8.355 9.067 -9.358 1.00 0.00 C ATOM 586 C PHE A 36 7.888 7.851 -10.153 1.00 0.00 C ATOM 587 O PHE A 36 8.424 6.754 -10.001 1.00 0.00 O ATOM 588 CB PHE A 36 7.457 9.266 -8.135 1.00 0.00 C ATOM 589 CG PHE A 36 8.090 8.822 -6.848 1.00 0.00 C ATOM 590 CD1 PHE A 36 8.869 9.694 -6.106 1.00 0.00 C ATOM 591 CD2 PHE A 36 7.905 7.531 -6.380 1.00 0.00 C ATOM 592 CE1 PHE A 36 9.453 9.287 -4.921 1.00 0.00 C ATOM 593 CE2 PHE A 36 8.486 7.118 -5.195 1.00 0.00 C ATOM 594 CZ PHE A 36 9.260 7.998 -4.465 1.00 0.00 C ATOM 0 H PHE A 36 7.584 10.909 -9.998 1.00 0.00 H new ATOM 0 HA PHE A 36 9.378 8.891 -9.024 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.193 10.321 -8.056 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.528 8.715 -8.283 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.022 10.704 -6.457 1.00 0.00 H new ATOM 0 HD2 PHE A 36 7.300 6.839 -6.947 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.060 9.976 -4.352 1.00 0.00 H new ATOM 0 HE2 PHE A 36 8.335 6.109 -4.841 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.714 7.679 -3.539 1.00 0.00 H new ATOM 604 N GLU A 37 6.885 8.056 -11.001 1.00 0.00 N ATOM 605 CA GLU A 37 6.344 6.976 -11.818 1.00 0.00 C ATOM 606 C GLU A 37 7.404 6.432 -12.772 1.00 0.00 C ATOM 607 O GLU A 37 8.176 7.191 -13.357 1.00 0.00 O ATOM 608 CB GLU A 37 5.131 7.465 -12.612 1.00 0.00 C ATOM 609 CG GLU A 37 3.974 7.918 -11.738 1.00 0.00 C ATOM 610 CD GLU A 37 2.785 8.398 -12.547 1.00 0.00 C ATOM 611 OE1 GLU A 37 2.691 8.036 -13.738 1.00 0.00 O ATOM 612 OE2 GLU A 37 1.947 9.138 -11.988 1.00 0.00 O ATOM 0 H GLU A 37 6.431 8.959 -11.140 1.00 0.00 H new ATOM 0 HA GLU A 37 6.033 6.172 -11.151 1.00 0.00 H new ATOM 0 HB2 GLU A 37 5.436 8.292 -13.253 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.789 6.664 -13.267 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.663 7.093 -11.097 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.311 8.721 -11.083 1.00 0.00 H new ATOM 619 N ARG A 38 7.435 5.111 -12.922 1.00 0.00 N ATOM 620 CA ARG A 38 8.401 4.465 -13.801 1.00 0.00 C ATOM 621 C ARG A 38 8.017 4.657 -15.265 1.00 0.00 C ATOM 622 O ARG A 38 6.851 4.886 -15.586 1.00 0.00 O ATOM 623 CB ARG A 38 8.496 2.972 -13.480 1.00 0.00 C ATOM 624 CG ARG A 38 9.857 2.369 -13.788 1.00 0.00 C ATOM 625 CD ARG A 38 9.932 0.913 -13.354 1.00 0.00 C ATOM 626 NE ARG A 38 11.308 0.428 -13.301 1.00 0.00 N ATOM 627 CZ ARG A 38 12.003 0.069 -14.375 1.00 0.00 C ATOM 628 NH1 ARG A 38 11.452 0.141 -15.579 1.00 0.00 N ATOM 629 NH2 ARG A 38 13.251 -0.363 -14.246 1.00 0.00 N ATOM 0 H ARG A 38 6.802 4.468 -12.446 1.00 0.00 H new ATOM 0 HA ARG A 38 9.373 4.929 -13.634 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.271 2.821 -12.424 1.00 0.00 H new ATOM 0 HB3 ARG A 38 7.734 2.438 -14.048 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.055 2.442 -14.857 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.633 2.942 -13.280 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.471 0.803 -12.372 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.357 0.298 -14.047 1.00 0.00 H new ATOM 0 HE ARG A 38 11.761 0.361 -12.389 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.493 0.472 -15.682 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.987 -0.135 -16.402 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.678 -0.420 -13.321 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.783 -0.638 -15.071 1.00 0.00 H new ATOM 643 N GLN A 39 9.006 4.563 -16.149 1.00 0.00 N ATOM 644 CA GLN A 39 8.771 4.728 -17.578 1.00 0.00 C ATOM 645 C GLN A 39 9.835 4.000 -18.392 1.00 0.00 C ATOM 646 O GLN A 39 10.927 3.723 -17.896 1.00 0.00 O ATOM 647 CB GLN A 39 8.758 6.213 -17.946 1.00 0.00 C ATOM 648 CG GLN A 39 7.386 6.726 -18.353 1.00 0.00 C ATOM 649 CD GLN A 39 7.385 8.212 -18.656 1.00 0.00 C ATOM 650 OE1 GLN A 39 7.730 9.031 -17.803 1.00 0.00 O ATOM 651 NE2 GLN A 39 6.998 8.567 -19.875 1.00 0.00 N ATOM 0 H GLN A 39 9.977 4.374 -15.900 1.00 0.00 H new ATOM 0 HA GLN A 39 7.799 4.294 -17.813 1.00 0.00 H new ATOM 0 HB2 GLN A 39 9.116 6.793 -17.095 1.00 0.00 H new ATOM 0 HB3 GLN A 39 9.458 6.382 -18.764 1.00 0.00 H new ATOM 0 HG2 GLN A 39 7.044 6.180 -19.232 1.00 0.00 H new ATOM 0 HG3 GLN A 39 6.674 6.522 -17.553 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.721 7.854 -20.550 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.978 9.553 -20.137 1.00 0.00 H new ATOM 660 N GLN A 40 9.509 3.692 -19.644 1.00 0.00 N ATOM 661 CA GLN A 40 10.437 2.996 -20.526 1.00 0.00 C ATOM 662 C GLN A 40 11.537 3.935 -21.009 1.00 0.00 C ATOM 663 O GLN A 40 12.639 3.497 -21.341 1.00 0.00 O ATOM 664 CB GLN A 40 9.691 2.406 -21.723 1.00 0.00 C ATOM 665 CG GLN A 40 9.398 3.420 -22.817 1.00 0.00 C ATOM 666 CD GLN A 40 8.556 4.581 -22.327 1.00 0.00 C ATOM 667 OE1 GLN A 40 7.594 4.394 -21.582 1.00 0.00 O ATOM 668 NE2 GLN A 40 8.915 5.790 -22.742 1.00 0.00 N ATOM 0 H GLN A 40 8.609 3.914 -20.069 1.00 0.00 H new ATOM 0 HA GLN A 40 10.898 2.187 -19.960 1.00 0.00 H new ATOM 0 HB2 GLN A 40 10.281 1.591 -22.143 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.751 1.974 -21.378 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.338 3.801 -23.215 1.00 0.00 H new ATOM 0 HG3 GLN A 40 8.882 2.923 -23.639 1.00 0.00 H new ATOM 0 HE21 GLN A 40 9.720 5.899 -23.359 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.386 6.610 -22.443 1.00 0.00 H new ATOM 677 N ARG A 41 11.230 5.227 -21.048 1.00 0.00 N ATOM 678 CA ARG A 41 12.193 6.228 -21.493 1.00 0.00 C ATOM 679 C ARG A 41 12.597 5.986 -22.944 1.00 0.00 C ATOM 680 O ARG A 41 13.669 6.407 -23.379 1.00 0.00 O ATOM 681 CB ARG A 41 13.432 6.209 -20.597 1.00 0.00 C ATOM 682 CG ARG A 41 13.830 7.581 -20.078 1.00 0.00 C ATOM 683 CD ARG A 41 14.687 8.330 -21.085 1.00 0.00 C ATOM 684 NE ARG A 41 13.878 9.040 -22.072 1.00 0.00 N ATOM 685 CZ ARG A 41 14.372 9.929 -22.926 1.00 0.00 C ATOM 686 NH1 ARG A 41 15.667 10.217 -22.913 1.00 0.00 N ATOM 687 NH2 ARG A 41 13.572 10.533 -23.795 1.00 0.00 N ATOM 0 H ARG A 41 10.322 5.606 -20.777 1.00 0.00 H new ATOM 0 HA ARG A 41 11.719 7.207 -21.424 1.00 0.00 H new ATOM 0 HB2 ARG A 41 13.247 5.549 -19.749 1.00 0.00 H new ATOM 0 HB3 ARG A 41 14.267 5.785 -21.155 1.00 0.00 H new ATOM 0 HG2 ARG A 41 12.934 8.162 -19.858 1.00 0.00 H new ATOM 0 HG3 ARG A 41 14.378 7.472 -19.142 1.00 0.00 H new ATOM 0 HD2 ARG A 41 15.325 9.041 -20.560 1.00 0.00 H new ATOM 0 HD3 ARG A 41 15.346 7.627 -21.595 1.00 0.00 H new ATOM 0 HE ARG A 41 12.878 8.842 -22.107 1.00 0.00 H new ATOM 0 HH11 ARG A 41 16.285 9.755 -22.246 1.00 0.00 H new ATOM 0 HH12 ARG A 41 16.044 10.900 -23.570 1.00 0.00 H new ATOM 0 HH21 ARG A 41 12.576 10.315 -23.808 1.00 0.00 H new ATOM 0 HH22 ARG A 41 13.953 11.216 -24.450 1.00 0.00 H new TER 701 ARG A 41