USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 341 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 23 ASN : amide:sc= -1.41 K(o=-2.1,f=0.45) USER MOD Set 1.2: A 25 GLN : amide:sc= -0.661 K(o=-2.1,f=0.02) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 56:sc= 0.108! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -123:sc= 0 (180deg=-0.00585) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 40 SER OG : rot 180:sc= -0.177 USER MOD Single : A 43 TYR OH : rot -119:sc= -5.97! USER MOD Single : A 46 SER OG : rot 180:sc= 0.00273 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.293 5.081 -22.508 1.00 0.00 N ATOM 2 CA GLY A 1 -7.005 5.852 -22.795 1.00 0.00 C ATOM 3 C GLY A 1 -6.264 6.482 -21.666 1.00 0.00 C ATOM 4 O GLY A 1 -5.995 5.854 -20.661 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.680 4.708 -23.398 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.089 4.292 -21.862 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.988 5.717 -22.068 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.319 5.169 -23.296 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.247 6.640 -23.508 1.00 0.00 H new ATOM 10 N GLU A 2 -5.916 7.733 -21.794 1.00 0.00 N ATOM 11 CA GLU A 2 -5.178 8.416 -20.703 1.00 0.00 C ATOM 12 C GLU A 2 -5.938 8.240 -19.387 1.00 0.00 C ATOM 13 O GLU A 2 -7.056 8.692 -19.241 1.00 0.00 O ATOM 14 CB GLU A 2 -5.060 9.903 -21.034 1.00 0.00 C ATOM 15 CG GLU A 2 -6.327 10.376 -21.752 1.00 0.00 C ATOM 16 CD GLU A 2 -6.451 11.895 -21.622 1.00 0.00 C ATOM 17 OE1 GLU A 2 -7.038 12.341 -20.650 1.00 0.00 O ATOM 18 OE2 GLU A 2 -5.956 12.587 -22.496 1.00 0.00 O ATOM 0 H GLU A 2 -6.113 8.310 -22.611 1.00 0.00 H new ATOM 0 HA GLU A 2 -4.182 7.984 -20.603 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.913 10.478 -20.120 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.188 10.077 -21.664 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -6.289 10.092 -22.804 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.204 9.891 -21.323 1.00 0.00 H new ATOM 25 N THR A 3 -5.342 7.585 -18.428 1.00 0.00 N ATOM 26 CA THR A 3 -6.035 7.383 -17.126 1.00 0.00 C ATOM 27 C THR A 3 -5.070 7.666 -15.977 1.00 0.00 C ATOM 28 O THR A 3 -4.007 8.226 -16.164 1.00 0.00 O ATOM 29 CB THR A 3 -6.528 5.938 -17.024 1.00 0.00 C ATOM 30 OG1 THR A 3 -7.096 5.724 -15.741 1.00 0.00 O ATOM 31 CG2 THR A 3 -5.354 4.979 -17.231 1.00 0.00 C ATOM 0 H THR A 3 -4.407 7.182 -18.491 1.00 0.00 H new ATOM 0 HA THR A 3 -6.883 8.065 -17.065 1.00 0.00 H new ATOM 0 HB THR A 3 -7.281 5.756 -17.791 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.807 6.380 -15.584 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.707 3.950 -17.158 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.919 5.144 -18.217 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.598 5.158 -16.466 1.00 0.00 H new ATOM 39 N ARG A 4 -5.438 7.284 -14.788 1.00 0.00 N ATOM 40 CA ARG A 4 -4.553 7.529 -13.615 1.00 0.00 C ATOM 41 C ARG A 4 -4.079 6.189 -13.042 1.00 0.00 C ATOM 42 O ARG A 4 -4.776 5.196 -13.099 1.00 0.00 O ATOM 43 CB ARG A 4 -5.334 8.303 -12.545 1.00 0.00 C ATOM 44 CG ARG A 4 -4.621 8.196 -11.192 1.00 0.00 C ATOM 45 CD ARG A 4 -3.224 8.806 -11.303 1.00 0.00 C ATOM 46 NE ARG A 4 -3.256 10.217 -10.826 1.00 0.00 N ATOM 47 CZ ARG A 4 -2.220 10.722 -10.214 1.00 0.00 C ATOM 48 NH1 ARG A 4 -2.043 10.502 -8.940 1.00 0.00 N ATOM 49 NH2 ARG A 4 -1.359 11.445 -10.878 1.00 0.00 N ATOM 0 H ARG A 4 -6.316 6.811 -14.576 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.686 8.113 -13.925 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.424 9.350 -12.835 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.346 7.906 -12.464 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.196 8.714 -10.424 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.550 7.152 -10.888 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.515 8.227 -10.711 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.881 8.769 -12.337 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.087 10.788 -10.978 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.715 9.935 -8.422 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.233 10.897 -8.462 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.496 11.615 -11.874 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.549 11.840 -10.400 1.00 0.00 H new ATOM 63 N ALA A 5 -2.910 6.168 -12.465 1.00 0.00 N ATOM 64 CA ALA A 5 -2.396 4.921 -11.859 1.00 0.00 C ATOM 65 C ALA A 5 -2.420 5.099 -10.353 1.00 0.00 C ATOM 66 O ALA A 5 -1.441 5.453 -9.727 1.00 0.00 O ATOM 67 CB ALA A 5 -0.967 4.636 -12.327 1.00 0.00 C ATOM 0 H ALA A 5 -2.287 6.972 -12.390 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.017 4.078 -12.161 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.611 3.714 -11.868 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.954 4.530 -13.412 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.317 5.461 -12.035 1.00 0.00 H new ATOM 73 N CYS A 6 -3.556 4.878 -9.785 1.00 0.00 N ATOM 74 CA CYS A 6 -3.719 5.047 -8.321 1.00 0.00 C ATOM 75 C CYS A 6 -4.502 3.858 -7.770 1.00 0.00 C ATOM 76 O CYS A 6 -3.933 2.952 -7.199 1.00 0.00 O ATOM 77 CB CYS A 6 -4.497 6.332 -8.067 1.00 0.00 C ATOM 78 SG CYS A 6 -3.349 7.657 -7.626 1.00 0.00 S ATOM 0 H CYS A 6 -4.398 4.581 -10.278 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.746 5.100 -7.832 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.063 6.608 -8.956 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.219 6.180 -7.264 1.00 0.00 H new ATOM 83 N GLY A 7 -5.789 3.812 -7.968 1.00 0.00 N ATOM 84 CA GLY A 7 -6.543 2.637 -7.473 1.00 0.00 C ATOM 85 C GLY A 7 -5.882 1.427 -8.100 1.00 0.00 C ATOM 86 O GLY A 7 -5.647 0.417 -7.467 1.00 0.00 O ATOM 0 H GLY A 7 -6.341 4.526 -8.443 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.509 2.581 -6.385 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.594 2.699 -7.756 1.00 0.00 H new ATOM 90 N ARG A 8 -5.542 1.557 -9.349 1.00 0.00 N ATOM 91 CA ARG A 8 -4.855 0.458 -10.051 1.00 0.00 C ATOM 92 C ARG A 8 -3.424 0.378 -9.519 1.00 0.00 C ATOM 93 O ARG A 8 -2.888 -0.685 -9.278 1.00 0.00 O ATOM 94 CB ARG A 8 -4.859 0.746 -11.558 1.00 0.00 C ATOM 95 CG ARG A 8 -3.699 0.018 -12.241 1.00 0.00 C ATOM 96 CD ARG A 8 -3.805 -1.485 -11.988 1.00 0.00 C ATOM 97 NE ARG A 8 -5.204 -1.941 -12.222 1.00 0.00 N ATOM 98 CZ ARG A 8 -5.558 -3.155 -11.894 1.00 0.00 C ATOM 99 NH1 ARG A 8 -4.665 -4.107 -11.854 1.00 0.00 N ATOM 100 NH2 ARG A 8 -6.804 -3.417 -11.606 1.00 0.00 N ATOM 0 H ARG A 8 -5.715 2.389 -9.914 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.360 -0.493 -9.880 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.805 0.426 -11.994 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.776 1.819 -11.730 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.714 0.217 -13.313 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.749 0.393 -11.861 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.123 -2.023 -12.647 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.505 -1.712 -10.965 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.885 -1.306 -12.638 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.691 -3.903 -12.079 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.941 -5.055 -11.598 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.502 -2.674 -11.637 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.080 -4.365 -11.350 1.00 0.00 H new ATOM 114 N LYS A 9 -2.813 1.508 -9.324 1.00 0.00 N ATOM 115 CA LYS A 9 -1.424 1.533 -8.797 1.00 0.00 C ATOM 116 C LYS A 9 -1.382 0.827 -7.441 1.00 0.00 C ATOM 117 O LYS A 9 -0.398 0.212 -7.084 1.00 0.00 O ATOM 118 CB LYS A 9 -0.993 2.988 -8.651 1.00 0.00 C ATOM 119 CG LYS A 9 0.277 3.088 -7.808 1.00 0.00 C ATOM 120 CD LYS A 9 0.931 4.449 -8.059 1.00 0.00 C ATOM 121 CE LYS A 9 2.168 4.597 -7.176 1.00 0.00 C ATOM 122 NZ LYS A 9 2.468 6.044 -6.981 1.00 0.00 N ATOM 0 H LYS A 9 -3.220 2.425 -9.509 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.747 1.017 -9.478 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.818 3.422 -9.635 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.792 3.565 -8.185 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.038 2.974 -6.751 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.966 2.285 -8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.209 4.542 -9.109 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.222 5.249 -7.845 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.000 4.116 -6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.020 4.097 -7.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.310 6.146 -6.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.646 6.489 -7.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.658 6.508 -6.523 1.00 0.00 H new ATOM 136 N LEU A 10 -2.444 0.901 -6.686 1.00 0.00 N ATOM 137 CA LEU A 10 -2.462 0.226 -5.368 1.00 0.00 C ATOM 138 C LEU A 10 -2.481 -1.281 -5.588 1.00 0.00 C ATOM 139 O LEU A 10 -1.732 -2.020 -4.982 1.00 0.00 O ATOM 140 CB LEU A 10 -3.718 0.650 -4.608 1.00 0.00 C ATOM 141 CG LEU A 10 -3.430 1.915 -3.801 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.146 1.729 -2.998 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.259 3.095 -4.757 1.00 0.00 C ATOM 0 H LEU A 10 -3.299 1.402 -6.930 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.579 0.501 -4.791 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.534 0.831 -5.308 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.040 -0.151 -3.943 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.259 2.108 -3.121 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.942 2.632 -2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.261 0.885 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.316 1.537 -3.678 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.053 4.000 -4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.428 2.897 -5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.173 3.231 -5.335 1.00 0.00 H new ATOM 155 N ILE A 11 -3.330 -1.744 -6.457 1.00 0.00 N ATOM 156 CA ILE A 11 -3.390 -3.196 -6.723 1.00 0.00 C ATOM 157 C ILE A 11 -2.204 -3.584 -7.603 1.00 0.00 C ATOM 158 O ILE A 11 -1.877 -4.742 -7.742 1.00 0.00 O ATOM 159 CB ILE A 11 -4.691 -3.515 -7.451 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.662 -4.963 -7.932 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.830 -2.586 -8.655 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.240 -5.879 -6.782 1.00 0.00 C ATOM 0 H ILE A 11 -3.985 -1.175 -6.994 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.351 -3.753 -5.787 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.534 -3.373 -6.775 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.646 -5.254 -8.300 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.967 -5.066 -8.766 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.759 -2.808 -9.181 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.844 -1.550 -8.316 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.987 -2.735 -9.329 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.220 -6.912 -7.128 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.247 -5.593 -6.435 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.952 -5.785 -5.962 1.00 0.00 H new ATOM 174 N SER A 12 -1.558 -2.619 -8.202 1.00 0.00 N ATOM 175 CA SER A 12 -0.397 -2.939 -9.077 1.00 0.00 C ATOM 176 C SER A 12 0.822 -3.285 -8.216 1.00 0.00 C ATOM 177 O SER A 12 1.346 -4.381 -8.272 1.00 0.00 O ATOM 178 CB SER A 12 -0.077 -1.731 -9.957 1.00 0.00 C ATOM 179 OG SER A 12 -0.277 -2.077 -11.320 1.00 0.00 O ATOM 0 H SER A 12 -1.784 -1.628 -8.123 1.00 0.00 H new ATOM 0 HA SER A 12 -0.644 -3.794 -9.707 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.715 -0.890 -9.686 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.954 -1.413 -9.798 1.00 0.00 H new ATOM 0 HG SER A 12 -0.074 -1.304 -11.887 1.00 0.00 H new ATOM 185 N LEU A 13 1.286 -2.361 -7.421 1.00 0.00 N ATOM 186 CA LEU A 13 2.470 -2.646 -6.576 1.00 0.00 C ATOM 187 C LEU A 13 2.170 -3.822 -5.641 1.00 0.00 C ATOM 188 O LEU A 13 3.039 -4.619 -5.342 1.00 0.00 O ATOM 189 CB LEU A 13 2.844 -1.382 -5.786 1.00 0.00 C ATOM 190 CG LEU A 13 2.183 -1.372 -4.405 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.786 -0.249 -3.559 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.682 -1.139 -4.560 1.00 0.00 C ATOM 0 H LEU A 13 0.895 -1.424 -7.323 1.00 0.00 H new ATOM 0 HA LEU A 13 3.318 -2.925 -7.202 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.927 -1.328 -5.673 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.537 -0.498 -6.345 1.00 0.00 H new ATOM 0 HG LEU A 13 2.354 -2.330 -3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.316 -0.242 -2.576 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.858 -0.413 -3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.615 0.709 -4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.211 -1.132 -3.577 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.511 -0.181 -5.051 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.250 -1.938 -5.163 1.00 0.00 H new ATOM 204 N VAL A 14 0.958 -3.949 -5.174 1.00 0.00 N ATOM 205 CA VAL A 14 0.660 -5.091 -4.266 1.00 0.00 C ATOM 206 C VAL A 14 0.552 -6.376 -5.074 1.00 0.00 C ATOM 207 O VAL A 14 0.918 -7.434 -4.605 1.00 0.00 O ATOM 208 CB VAL A 14 -0.637 -4.874 -3.495 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.520 -3.632 -2.625 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.795 -4.718 -4.465 1.00 0.00 C ATOM 0 H VAL A 14 0.176 -3.326 -5.376 1.00 0.00 H new ATOM 0 HA VAL A 14 1.476 -5.164 -3.548 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.821 -5.739 -2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.450 -3.483 -2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.301 -3.758 -1.919 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.327 -2.764 -3.255 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.719 -4.563 -3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.614 -3.860 -5.113 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.885 -5.619 -5.072 1.00 0.00 H new ATOM 220 N MET A 15 0.071 -6.317 -6.287 1.00 0.00 N ATOM 221 CA MET A 15 -0.018 -7.564 -7.073 1.00 0.00 C ATOM 222 C MET A 15 1.335 -8.264 -6.999 1.00 0.00 C ATOM 223 O MET A 15 1.436 -9.468 -7.121 1.00 0.00 O ATOM 224 CB MET A 15 -0.383 -7.243 -8.521 1.00 0.00 C ATOM 225 CG MET A 15 0.828 -6.673 -9.254 1.00 0.00 C ATOM 226 SD MET A 15 1.394 -7.857 -10.500 1.00 0.00 S ATOM 227 CE MET A 15 0.109 -7.521 -11.730 1.00 0.00 C ATOM 0 H MET A 15 -0.257 -5.472 -6.754 1.00 0.00 H new ATOM 0 HA MET A 15 -0.793 -8.216 -6.671 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.731 -8.145 -9.025 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.204 -6.526 -8.547 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.567 -5.727 -9.728 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.630 -6.464 -8.546 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.420 -8.445 -11.965 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.595 -6.791 -11.331 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.567 -7.125 -12.636 1.00 0.00 H new ATOM 237 N ALA A 16 2.372 -7.511 -6.762 1.00 0.00 N ATOM 238 CA ALA A 16 3.721 -8.123 -6.638 1.00 0.00 C ATOM 239 C ALA A 16 3.968 -8.458 -5.165 1.00 0.00 C ATOM 240 O ALA A 16 4.752 -9.327 -4.837 1.00 0.00 O ATOM 241 CB ALA A 16 4.784 -7.135 -7.126 1.00 0.00 C ATOM 0 H ALA A 16 2.342 -6.498 -6.649 1.00 0.00 H new ATOM 0 HA ALA A 16 3.777 -9.028 -7.243 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.771 -7.588 -7.033 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.596 -6.885 -8.170 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.742 -6.228 -6.522 1.00 0.00 H new ATOM 247 N VAL A 17 3.302 -7.769 -4.273 1.00 0.00 N ATOM 248 CA VAL A 17 3.493 -8.036 -2.821 1.00 0.00 C ATOM 249 C VAL A 17 2.492 -9.105 -2.357 1.00 0.00 C ATOM 250 O VAL A 17 2.810 -9.960 -1.555 1.00 0.00 O ATOM 251 CB VAL A 17 3.284 -6.735 -2.020 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.787 -5.530 -2.824 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.799 -6.534 -1.701 1.00 0.00 C ATOM 0 H VAL A 17 2.633 -7.031 -4.492 1.00 0.00 H new ATOM 0 HA VAL A 17 4.507 -8.398 -2.651 1.00 0.00 H new ATOM 0 HB VAL A 17 3.847 -6.817 -1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.634 -4.618 -2.247 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.849 -5.651 -3.035 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.236 -5.463 -3.762 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.670 -5.611 -1.135 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.232 -6.472 -2.630 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.437 -7.375 -1.110 1.00 0.00 H new ATOM 263 N CYS A 18 1.283 -9.053 -2.852 1.00 0.00 N ATOM 264 CA CYS A 18 0.258 -10.053 -2.438 1.00 0.00 C ATOM 265 C CYS A 18 0.166 -11.163 -3.487 1.00 0.00 C ATOM 266 O CYS A 18 -0.155 -12.294 -3.180 1.00 0.00 O ATOM 267 CB CYS A 18 -1.103 -9.361 -2.306 1.00 0.00 C ATOM 268 SG CYS A 18 -0.890 -7.776 -1.458 1.00 0.00 S ATOM 0 H CYS A 18 0.962 -8.359 -3.527 1.00 0.00 H new ATOM 0 HA CYS A 18 0.543 -10.487 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.540 -9.203 -3.292 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.793 -9.994 -1.749 1.00 0.00 H new ATOM 273 N GLY A 19 0.443 -10.850 -4.723 1.00 0.00 N ATOM 274 CA GLY A 19 0.369 -11.890 -5.788 1.00 0.00 C ATOM 275 C GLY A 19 -1.082 -12.054 -6.245 1.00 0.00 C ATOM 276 O GLY A 19 -1.472 -13.092 -6.743 1.00 0.00 O ATOM 0 H GLY A 19 0.717 -9.920 -5.041 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.997 -11.606 -6.632 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.752 -12.839 -5.411 1.00 0.00 H new ATOM 280 N ASP A 20 -1.884 -11.038 -6.081 1.00 0.00 N ATOM 281 CA ASP A 20 -3.310 -11.136 -6.507 1.00 0.00 C ATOM 282 C ASP A 20 -4.004 -12.250 -5.721 1.00 0.00 C ATOM 283 O ASP A 20 -4.709 -13.069 -6.276 1.00 0.00 O ATOM 284 CB ASP A 20 -3.376 -11.447 -8.003 1.00 0.00 C ATOM 285 CG ASP A 20 -4.488 -10.617 -8.647 1.00 0.00 C ATOM 286 OD1 ASP A 20 -4.761 -9.539 -8.146 1.00 0.00 O ATOM 287 OD2 ASP A 20 -5.047 -11.072 -9.631 1.00 0.00 O ATOM 0 H ASP A 20 -1.614 -10.144 -5.671 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.813 -10.189 -6.311 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.420 -11.222 -8.475 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.565 -12.509 -8.157 1.00 0.00 H new ATOM 292 N LEU A 21 -3.812 -12.287 -4.430 1.00 0.00 N ATOM 293 CA LEU A 21 -4.460 -13.344 -3.608 1.00 0.00 C ATOM 294 C LEU A 21 -5.174 -12.700 -2.418 1.00 0.00 C ATOM 295 O LEU A 21 -6.212 -13.157 -1.984 1.00 0.00 O ATOM 296 CB LEU A 21 -3.396 -14.319 -3.097 1.00 0.00 C ATOM 297 CG LEU A 21 -4.074 -15.536 -2.464 1.00 0.00 C ATOM 298 CD1 LEU A 21 -4.682 -15.142 -1.116 1.00 0.00 C ATOM 299 CD2 LEU A 21 -5.179 -16.044 -3.390 1.00 0.00 C ATOM 0 H LEU A 21 -3.233 -11.628 -3.910 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.184 -13.884 -4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.754 -14.635 -3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.757 -13.825 -2.365 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.335 -16.323 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.164 -16.010 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.895 -14.781 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.420 -14.354 -1.266 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.662 -16.911 -2.939 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.917 -15.256 -3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.747 -16.328 -4.350 1.00 0.00 H new ATOM 311 N CYS A 22 -4.626 -11.642 -1.883 1.00 0.00 N ATOM 312 CA CYS A 22 -5.278 -10.981 -0.720 1.00 0.00 C ATOM 313 C CYS A 22 -6.688 -10.527 -1.109 1.00 0.00 C ATOM 314 O CYS A 22 -7.654 -11.226 -0.878 1.00 0.00 O ATOM 315 CB CYS A 22 -4.442 -9.780 -0.271 1.00 0.00 C ATOM 316 SG CYS A 22 -3.890 -10.050 1.431 1.00 0.00 S ATOM 0 H CYS A 22 -3.759 -11.210 -2.201 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.349 -11.689 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.583 -9.652 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.032 -8.866 -0.335 1.00 0.00 H new ATOM 321 N ASN A 23 -6.823 -9.370 -1.699 1.00 0.00 N ATOM 322 CA ASN A 23 -8.183 -8.899 -2.093 1.00 0.00 C ATOM 323 C ASN A 23 -8.147 -7.406 -2.435 1.00 0.00 C ATOM 324 O ASN A 23 -8.239 -6.570 -1.557 1.00 0.00 O ATOM 325 CB ASN A 23 -9.153 -9.124 -0.933 1.00 0.00 C ATOM 326 CG ASN A 23 -10.254 -10.094 -1.365 1.00 0.00 C ATOM 327 OD1 ASN A 23 -10.185 -11.274 -1.083 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.274 -9.645 -2.044 1.00 0.00 N ATOM 0 H ASN A 23 -6.057 -8.735 -1.924 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.512 -9.459 -2.968 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.619 -9.525 -0.072 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.591 -8.175 -0.623 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.013 -10.284 -2.338 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.333 -8.655 -2.281 1.00 0.00 H new ATOM 335 N PRO A 24 -8.028 -7.115 -3.706 1.00 0.00 N ATOM 336 CA PRO A 24 -7.993 -5.728 -4.203 1.00 0.00 C ATOM 337 C PRO A 24 -9.413 -5.153 -4.248 1.00 0.00 C ATOM 338 O PRO A 24 -9.937 -4.848 -5.301 1.00 0.00 O ATOM 339 CB PRO A 24 -7.415 -5.867 -5.613 1.00 0.00 C ATOM 340 CG PRO A 24 -7.684 -7.326 -6.053 1.00 0.00 C ATOM 341 CD PRO A 24 -7.912 -8.139 -4.764 1.00 0.00 C ATOM 0 HA PRO A 24 -7.407 -5.056 -3.575 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.886 -5.162 -6.297 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.347 -5.650 -5.618 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.556 -7.380 -6.704 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.840 -7.723 -6.617 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.814 -8.747 -4.831 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.083 -8.820 -4.570 1.00 0.00 H new ATOM 349 N GLN A 25 -10.039 -5.012 -3.112 1.00 0.00 N ATOM 350 CA GLN A 25 -11.423 -4.471 -3.079 1.00 0.00 C ATOM 351 C GLN A 25 -11.438 -3.032 -3.601 1.00 0.00 C ATOM 352 O GLN A 25 -10.470 -2.306 -3.480 1.00 0.00 O ATOM 353 CB GLN A 25 -11.930 -4.492 -1.636 1.00 0.00 C ATOM 354 CG GLN A 25 -11.417 -5.747 -0.924 1.00 0.00 C ATOM 355 CD GLN A 25 -12.529 -6.330 -0.048 1.00 0.00 C ATOM 356 OE1 GLN A 25 -13.315 -5.599 0.522 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.629 -7.624 0.083 1.00 0.00 N ATOM 0 H GLN A 25 -9.647 -5.250 -2.201 1.00 0.00 H new ATOM 0 HA GLN A 25 -12.066 -5.084 -3.711 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.592 -3.600 -1.109 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -13.020 -4.476 -1.624 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -11.092 -6.486 -1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.549 -5.501 -0.312 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.969 -8.238 -0.395 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.367 -8.022 0.664 1.00 0.00 H new ATOM 366 N GLU A 26 -12.534 -2.612 -4.175 1.00 0.00 N ATOM 367 CA GLU A 26 -12.620 -1.218 -4.699 1.00 0.00 C ATOM 368 C GLU A 26 -12.999 -0.275 -3.564 1.00 0.00 C ATOM 369 O GLU A 26 -13.887 0.544 -3.689 1.00 0.00 O ATOM 370 CB GLU A 26 -13.677 -1.148 -5.804 1.00 0.00 C ATOM 371 CG GLU A 26 -13.008 -1.364 -7.162 1.00 0.00 C ATOM 372 CD GLU A 26 -12.870 -2.864 -7.430 1.00 0.00 C ATOM 373 OE1 GLU A 26 -11.877 -3.431 -7.007 1.00 0.00 O ATOM 374 OE2 GLU A 26 -13.760 -3.419 -8.053 1.00 0.00 O ATOM 0 H GLU A 26 -13.375 -3.175 -4.304 1.00 0.00 H new ATOM 0 HA GLU A 26 -11.654 -0.922 -5.109 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -14.442 -1.906 -5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.178 -0.180 -5.783 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.599 -0.896 -7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -12.027 -0.890 -7.176 1.00 0.00 H new ATOM 381 N GLY A 27 -12.318 -0.377 -2.459 1.00 0.00 N ATOM 382 CA GLY A 27 -12.621 0.519 -1.314 1.00 0.00 C ATOM 383 C GLY A 27 -11.883 1.840 -1.517 1.00 0.00 C ATOM 384 O GLY A 27 -11.183 2.304 -0.640 1.00 0.00 O ATOM 0 H GLY A 27 -11.563 -1.044 -2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.695 0.693 -1.244 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.312 0.054 -0.378 1.00 0.00 H new ATOM 388 N LYS A 28 -12.033 2.432 -2.681 1.00 0.00 N ATOM 389 CA LYS A 28 -11.353 3.721 -2.994 1.00 0.00 C ATOM 390 C LYS A 28 -11.099 4.530 -1.718 1.00 0.00 C ATOM 391 O LYS A 28 -11.920 5.310 -1.278 1.00 0.00 O ATOM 392 CB LYS A 28 -12.240 4.516 -3.947 1.00 0.00 C ATOM 393 CG LYS A 28 -11.727 5.946 -4.048 1.00 0.00 C ATOM 394 CD LYS A 28 -10.333 5.948 -4.677 1.00 0.00 C ATOM 395 CE LYS A 28 -10.459 5.929 -6.201 1.00 0.00 C ATOM 396 NZ LYS A 28 -9.993 4.613 -6.722 1.00 0.00 N ATOM 0 H LYS A 28 -12.610 2.065 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.388 3.517 -3.457 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.243 4.049 -4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.270 4.513 -3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.409 6.546 -4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.691 6.401 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.780 6.832 -4.359 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.768 5.080 -4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.495 6.102 -6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.867 6.734 -6.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.079 4.600 -7.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.999 4.466 -6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.576 3.853 -6.317 1.00 0.00 H new ATOM 410 N ASP A 29 -9.954 4.334 -1.130 1.00 0.00 N ATOM 411 CA ASP A 29 -9.591 5.059 0.114 1.00 0.00 C ATOM 412 C ASP A 29 -8.101 4.841 0.358 1.00 0.00 C ATOM 413 O ASP A 29 -7.299 5.746 0.239 1.00 0.00 O ATOM 414 CB ASP A 29 -10.391 4.497 1.287 1.00 0.00 C ATOM 415 CG ASP A 29 -11.568 5.422 1.594 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.339 6.610 1.749 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.681 4.927 1.670 1.00 0.00 O ATOM 0 H ASP A 29 -9.241 3.688 -1.468 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.813 6.122 0.018 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.754 3.497 1.047 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.751 4.402 2.164 1.00 0.00 H new ATOM 422 N ILE A 30 -7.722 3.633 0.666 1.00 0.00 N ATOM 423 CA ILE A 30 -6.286 3.335 0.881 1.00 0.00 C ATOM 424 C ILE A 30 -5.500 3.878 -0.306 1.00 0.00 C ATOM 425 O ILE A 30 -4.383 4.338 -0.180 1.00 0.00 O ATOM 426 CB ILE A 30 -6.103 1.820 0.960 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.092 1.129 0.015 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.348 1.346 2.393 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.338 0.147 -0.882 1.00 0.00 C ATOM 0 H ILE A 30 -8.351 2.838 0.778 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.933 3.794 1.804 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.085 1.566 0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.853 0.602 0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.609 1.871 -0.594 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.217 0.265 2.446 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.638 1.831 3.063 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.364 1.603 2.693 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.041 -0.345 -1.554 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.593 0.687 -1.467 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.842 -0.602 -0.265 1.00 0.00 H new ATOM 441 N ALA A 31 -6.094 3.824 -1.459 1.00 0.00 N ATOM 442 CA ALA A 31 -5.421 4.327 -2.687 1.00 0.00 C ATOM 443 C ALA A 31 -5.471 5.856 -2.711 1.00 0.00 C ATOM 444 O ALA A 31 -4.832 6.495 -3.523 1.00 0.00 O ATOM 445 CB ALA A 31 -6.153 3.780 -3.912 1.00 0.00 C ATOM 0 H ALA A 31 -7.030 3.448 -1.608 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.381 4.000 -2.696 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.668 4.143 -4.818 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.124 2.690 -3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.190 4.116 -3.896 1.00 0.00 H new ATOM 451 N THR A 32 -6.229 6.449 -1.829 1.00 0.00 N ATOM 452 CA THR A 32 -6.322 7.935 -1.807 1.00 0.00 C ATOM 453 C THR A 32 -5.086 8.514 -1.114 1.00 0.00 C ATOM 454 O THR A 32 -4.745 9.667 -1.285 1.00 0.00 O ATOM 455 CB THR A 32 -7.593 8.357 -1.057 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.947 9.680 -1.435 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.354 8.307 0.454 1.00 0.00 C ATOM 0 H THR A 32 -6.787 5.968 -1.124 1.00 0.00 H new ATOM 0 HA THR A 32 -6.368 8.315 -2.828 1.00 0.00 H new ATOM 0 HB THR A 32 -8.401 7.671 -1.313 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.759 9.950 -0.958 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.262 8.608 0.976 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.087 7.292 0.747 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.542 8.986 0.717 1.00 0.00 H new ATOM 465 N GLU A 33 -4.417 7.718 -0.329 1.00 0.00 N ATOM 466 CA GLU A 33 -3.205 8.215 0.382 1.00 0.00 C ATOM 467 C GLU A 33 -1.948 7.641 -0.272 1.00 0.00 C ATOM 468 O GLU A 33 -0.858 8.149 -0.095 1.00 0.00 O ATOM 469 CB GLU A 33 -3.259 7.777 1.847 1.00 0.00 C ATOM 470 CG GLU A 33 -3.698 6.315 1.926 1.00 0.00 C ATOM 471 CD GLU A 33 -3.264 5.723 3.267 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.114 5.330 3.375 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.090 5.671 4.164 1.00 0.00 O ATOM 0 H GLU A 33 -4.657 6.743 -0.148 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.176 9.303 0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.280 7.899 2.311 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.955 8.407 2.401 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.780 6.243 1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.257 5.747 1.106 1.00 0.00 H new ATOM 480 N CYS A 34 -2.085 6.577 -1.015 1.00 0.00 N ATOM 481 CA CYS A 34 -0.897 5.964 -1.664 1.00 0.00 C ATOM 482 C CYS A 34 -0.740 6.511 -3.086 1.00 0.00 C ATOM 483 O CYS A 34 0.185 6.166 -3.794 1.00 0.00 O ATOM 484 CB CYS A 34 -1.094 4.451 -1.714 1.00 0.00 C ATOM 485 SG CYS A 34 -0.405 3.703 -0.215 1.00 0.00 S ATOM 0 H CYS A 34 -2.971 6.107 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 34 0.000 6.205 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.155 4.214 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.605 4.039 -2.597 1.00 0.00 H new ATOM 490 N CYS A 35 -1.631 7.367 -3.507 1.00 0.00 N ATOM 491 CA CYS A 35 -1.524 7.938 -4.880 1.00 0.00 C ATOM 492 C CYS A 35 -0.132 8.539 -5.065 1.00 0.00 C ATOM 493 O CYS A 35 0.335 8.726 -6.171 1.00 0.00 O ATOM 494 CB CYS A 35 -2.576 9.035 -5.056 1.00 0.00 C ATOM 495 SG CYS A 35 -4.041 8.340 -5.857 1.00 0.00 S ATOM 0 H CYS A 35 -2.427 7.695 -2.961 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.688 7.153 -5.619 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.843 9.457 -4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.171 9.849 -5.657 1.00 0.00 H new ATOM 500 N GLY A 36 0.535 8.843 -3.986 1.00 0.00 N ATOM 501 CA GLY A 36 1.899 9.432 -4.093 1.00 0.00 C ATOM 502 C GLY A 36 2.181 10.295 -2.862 1.00 0.00 C ATOM 503 O GLY A 36 2.788 11.344 -2.952 1.00 0.00 O ATOM 0 H GLY A 36 0.194 8.709 -3.034 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.643 8.640 -4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.976 10.035 -4.998 1.00 0.00 H new ATOM 507 N ASN A 37 1.744 9.863 -1.710 1.00 0.00 N ATOM 508 CA ASN A 37 1.987 10.658 -0.474 1.00 0.00 C ATOM 509 C ASN A 37 2.347 9.713 0.673 1.00 0.00 C ATOM 510 O ASN A 37 3.405 9.812 1.263 1.00 0.00 O ATOM 511 CB ASN A 37 0.720 11.438 -0.114 1.00 0.00 C ATOM 512 CG ASN A 37 0.979 12.288 1.131 1.00 0.00 C ATOM 513 OD1 ASN A 37 2.018 12.906 1.254 1.00 0.00 O ATOM 514 ND2 ASN A 37 0.072 12.344 2.067 1.00 0.00 N ATOM 0 H ASN A 37 1.229 8.993 -1.572 1.00 0.00 H new ATOM 0 HA ASN A 37 2.807 11.355 -0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.424 12.075 -0.947 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.104 10.749 0.069 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.235 12.907 2.902 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.800 11.825 1.964 1.00 0.00 H new ATOM 521 N GLN A 38 1.477 8.794 0.991 1.00 0.00 N ATOM 522 CA GLN A 38 1.770 7.841 2.097 1.00 0.00 C ATOM 523 C GLN A 38 1.590 6.408 1.593 1.00 0.00 C ATOM 524 O GLN A 38 0.619 6.087 0.936 1.00 0.00 O ATOM 525 CB GLN A 38 0.809 8.097 3.260 1.00 0.00 C ATOM 526 CG GLN A 38 1.358 9.223 4.138 1.00 0.00 C ATOM 527 CD GLN A 38 1.388 8.764 5.597 1.00 0.00 C ATOM 528 OE1 GLN A 38 2.102 7.844 5.942 1.00 0.00 O ATOM 529 NE2 GLN A 38 0.640 9.373 6.476 1.00 0.00 N ATOM 0 H GLN A 38 0.576 8.662 0.532 1.00 0.00 H new ATOM 0 HA GLN A 38 2.796 7.982 2.437 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.176 8.366 2.879 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.685 7.189 3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.361 9.497 3.811 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.736 10.113 4.038 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.040 10.146 6.187 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.655 9.076 7.452 1.00 0.00 H new ATOM 538 N CYS A 39 2.519 5.544 1.896 1.00 0.00 N ATOM 539 CA CYS A 39 2.405 4.132 1.436 1.00 0.00 C ATOM 540 C CYS A 39 3.483 3.292 2.124 1.00 0.00 C ATOM 541 O CYS A 39 4.558 3.772 2.424 1.00 0.00 O ATOM 542 CB CYS A 39 2.597 4.070 -0.080 1.00 0.00 C ATOM 543 SG CYS A 39 1.374 2.948 -0.804 1.00 0.00 S ATOM 0 H CYS A 39 3.353 5.756 2.443 1.00 0.00 H new ATOM 0 HA CYS A 39 1.419 3.742 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.491 5.066 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.604 3.726 -0.315 1.00 0.00 H new ATOM 548 N SER A 40 3.205 2.043 2.379 1.00 0.00 N ATOM 549 CA SER A 40 4.217 1.180 3.051 1.00 0.00 C ATOM 550 C SER A 40 3.721 -0.268 3.071 1.00 0.00 C ATOM 551 O SER A 40 2.554 -0.538 2.863 1.00 0.00 O ATOM 552 CB SER A 40 4.426 1.666 4.486 1.00 0.00 C ATOM 553 OG SER A 40 3.299 2.431 4.891 1.00 0.00 O ATOM 0 H SER A 40 2.323 1.584 2.152 1.00 0.00 H new ATOM 0 HA SER A 40 5.160 1.233 2.507 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.562 0.816 5.154 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.332 2.269 4.550 1.00 0.00 H new ATOM 0 HG SER A 40 3.429 2.743 5.811 1.00 0.00 H new ATOM 559 N ASP A 41 4.598 -1.201 3.325 1.00 0.00 N ATOM 560 CA ASP A 41 4.181 -2.626 3.361 1.00 0.00 C ATOM 561 C ASP A 41 2.988 -2.784 4.305 1.00 0.00 C ATOM 562 O ASP A 41 2.084 -3.556 4.054 1.00 0.00 O ATOM 563 CB ASP A 41 5.349 -3.476 3.862 1.00 0.00 C ATOM 564 CG ASP A 41 6.655 -2.975 3.242 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.842 -3.181 2.055 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.448 -2.396 3.968 1.00 0.00 O ATOM 0 H ASP A 41 5.587 -1.034 3.509 1.00 0.00 H new ATOM 0 HA ASP A 41 3.894 -2.952 2.361 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.408 -3.425 4.949 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.189 -4.522 3.600 1.00 0.00 H new ATOM 571 N ASP A 42 2.978 -2.057 5.389 1.00 0.00 N ATOM 572 CA ASP A 42 1.840 -2.166 6.344 1.00 0.00 C ATOM 573 C ASP A 42 0.570 -1.638 5.675 1.00 0.00 C ATOM 574 O ASP A 42 -0.472 -2.261 5.718 1.00 0.00 O ATOM 575 CB ASP A 42 2.141 -1.340 7.596 1.00 0.00 C ATOM 576 CG ASP A 42 1.135 -1.694 8.693 1.00 0.00 C ATOM 577 OD1 ASP A 42 -0.005 -1.966 8.358 1.00 0.00 O ATOM 578 OD2 ASP A 42 1.524 -1.689 9.850 1.00 0.00 O ATOM 0 H ASP A 42 3.707 -1.394 5.654 1.00 0.00 H new ATOM 0 HA ASP A 42 1.698 -3.209 6.627 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.156 -1.538 7.940 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.085 -0.276 7.365 1.00 0.00 H new ATOM 583 N TYR A 43 0.653 -0.497 5.051 1.00 0.00 N ATOM 584 CA TYR A 43 -0.545 0.067 4.371 1.00 0.00 C ATOM 585 C TYR A 43 -1.139 -1.000 3.449 1.00 0.00 C ATOM 586 O TYR A 43 -2.336 -1.198 3.392 1.00 0.00 O ATOM 587 CB TYR A 43 -0.123 1.302 3.558 1.00 0.00 C ATOM 588 CG TYR A 43 -1.071 1.522 2.400 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.871 0.837 1.193 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.147 2.406 2.534 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.750 1.039 0.121 1.00 0.00 C ATOM 592 CE2 TYR A 43 -3.026 2.608 1.462 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.827 1.925 0.256 1.00 0.00 C ATOM 594 OH TYR A 43 -3.694 2.122 -0.800 1.00 0.00 O ATOM 0 H TYR A 43 1.499 0.069 4.982 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.296 0.364 5.104 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.114 2.182 4.201 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.892 1.170 3.185 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.040 0.155 1.090 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.300 2.933 3.464 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.598 0.512 -0.809 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.857 3.290 1.566 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.668 3.063 -1.074 1.00 0.00 H new ATOM 604 N ILE A 44 -0.301 -1.679 2.731 1.00 0.00 N ATOM 605 CA ILE A 44 -0.787 -2.735 1.802 1.00 0.00 C ATOM 606 C ILE A 44 -1.761 -3.661 2.542 1.00 0.00 C ATOM 607 O ILE A 44 -2.758 -4.090 1.996 1.00 0.00 O ATOM 608 CB ILE A 44 0.429 -3.514 1.265 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.720 -3.056 -0.164 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.169 -5.028 1.260 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.935 -2.128 -0.168 1.00 0.00 C ATOM 0 H ILE A 44 0.711 -1.550 2.745 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.320 -2.292 0.961 1.00 0.00 H new ATOM 0 HB ILE A 44 1.279 -3.314 1.917 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.907 -3.919 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.147 -2.538 -0.574 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.047 -5.547 0.875 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -0.036 -5.365 2.276 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.689 -5.248 0.625 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.141 -1.803 -1.188 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.731 -1.258 0.456 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.801 -2.661 0.225 1.00 0.00 H new ATOM 623 N ARG A 45 -1.480 -3.976 3.777 1.00 0.00 N ATOM 624 CA ARG A 45 -2.391 -4.877 4.537 1.00 0.00 C ATOM 625 C ARG A 45 -3.844 -4.444 4.318 1.00 0.00 C ATOM 626 O ARG A 45 -4.678 -5.224 3.900 1.00 0.00 O ATOM 627 CB ARG A 45 -2.056 -4.807 6.029 1.00 0.00 C ATOM 628 CG ARG A 45 -1.762 -6.214 6.556 1.00 0.00 C ATOM 629 CD ARG A 45 -3.057 -6.849 7.069 1.00 0.00 C ATOM 630 NE ARG A 45 -2.920 -7.152 8.523 1.00 0.00 N ATOM 631 CZ ARG A 45 -2.841 -6.178 9.387 1.00 0.00 C ATOM 632 NH1 ARG A 45 -3.600 -5.125 9.253 1.00 0.00 N ATOM 633 NH2 ARG A 45 -2.005 -6.256 10.386 1.00 0.00 N ATOM 0 H ARG A 45 -0.662 -3.649 4.291 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.261 -5.900 4.184 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.193 -4.160 6.188 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.889 -4.368 6.579 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.332 -6.828 5.764 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.025 -6.167 7.358 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.896 -6.173 6.905 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.271 -7.763 6.515 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.888 -8.120 8.842 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.254 -5.064 8.473 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.539 -4.363 9.928 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.412 -7.079 10.492 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.944 -5.494 11.061 1.00 0.00 H new ATOM 647 N SER A 46 -4.158 -3.208 4.603 1.00 0.00 N ATOM 648 CA SER A 46 -5.560 -2.734 4.420 1.00 0.00 C ATOM 649 C SER A 46 -5.841 -2.476 2.937 1.00 0.00 C ATOM 650 O SER A 46 -6.933 -2.100 2.560 1.00 0.00 O ATOM 651 CB SER A 46 -5.771 -1.443 5.213 1.00 0.00 C ATOM 652 OG SER A 46 -5.050 -1.521 6.436 1.00 0.00 O ATOM 0 H SER A 46 -3.505 -2.507 4.954 1.00 0.00 H new ATOM 0 HA SER A 46 -6.244 -3.502 4.782 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.432 -0.586 4.631 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.832 -1.294 5.412 1.00 0.00 H new ATOM 0 HG SER A 46 -5.181 -0.695 6.946 1.00 0.00 H new ATOM 658 N ALA A 47 -4.875 -2.694 2.090 1.00 0.00 N ATOM 659 CA ALA A 47 -5.104 -2.482 0.635 1.00 0.00 C ATOM 660 C ALA A 47 -5.218 -3.852 -0.026 1.00 0.00 C ATOM 661 O ALA A 47 -5.828 -4.015 -1.065 1.00 0.00 O ATOM 662 CB ALA A 47 -3.935 -1.696 0.035 1.00 0.00 C ATOM 0 H ALA A 47 -3.938 -3.009 2.342 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.017 -1.911 0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.108 -1.544 -1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.854 -0.729 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.010 -2.255 0.176 1.00 0.00 H new ATOM 668 N CYS A 48 -4.651 -4.842 0.600 1.00 0.00 N ATOM 669 CA CYS A 48 -4.725 -6.225 0.070 1.00 0.00 C ATOM 670 C CYS A 48 -5.638 -7.046 0.986 1.00 0.00 C ATOM 671 O CYS A 48 -6.531 -7.734 0.533 1.00 0.00 O ATOM 672 CB CYS A 48 -3.319 -6.831 0.044 1.00 0.00 C ATOM 673 SG CYS A 48 -2.676 -6.845 -1.644 1.00 0.00 S ATOM 0 H CYS A 48 -4.131 -4.747 1.472 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.127 -6.226 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.655 -6.255 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.346 -7.847 0.439 1.00 0.00 H new ATOM 678 N CYS A 49 -5.433 -6.969 2.277 1.00 0.00 N ATOM 679 CA CYS A 49 -6.300 -7.741 3.213 1.00 0.00 C ATOM 680 C CYS A 49 -6.699 -6.868 4.407 1.00 0.00 C ATOM 681 O CYS A 49 -6.253 -7.096 5.515 1.00 0.00 O ATOM 682 CB CYS A 49 -5.546 -8.973 3.717 1.00 0.00 C ATOM 683 SG CYS A 49 -5.608 -10.279 2.467 1.00 0.00 S ATOM 0 H CYS A 49 -4.706 -6.407 2.720 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.199 -8.053 2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.510 -8.713 3.935 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.988 -9.326 4.648 1.00 0.00 H new ATOM 688 N PRO A 50 -7.544 -5.904 4.146 1.00 0.00 N ATOM 689 CA PRO A 50 -8.047 -4.986 5.181 1.00 0.00 C ATOM 690 C PRO A 50 -9.148 -5.661 6.004 1.00 0.00 C ATOM 691 O PRO A 50 -10.303 -5.328 5.798 1.00 0.00 O ATOM 692 CB PRO A 50 -8.610 -3.812 4.377 1.00 0.00 C ATOM 693 CG PRO A 50 -8.901 -4.351 2.959 1.00 0.00 C ATOM 694 CD PRO A 50 -8.071 -5.637 2.793 1.00 0.00 C ATOM 695 OXT PRO A 50 -8.815 -6.500 6.826 1.00 0.00 O ATOM 0 HA PRO A 50 -7.280 -4.680 5.892 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.518 -3.426 4.839 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.896 -2.989 4.340 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.964 -4.558 2.835 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.629 -3.615 2.202 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.684 -6.463 2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.266 -5.501 2.071 1.00 0.00 H new TER 703 PRO A 50