USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 279 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 NoAdj : A 28 ASNHD21 : A 28 ASN OD1 : A 44 CACA :(metal ligand) USER MOD NoAdj : A 28 ASNHD22 : A 28 ASN OD1 : A 44 CACA :(metal ligand) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.6) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : A 18 THR OG1 : rot 62:sc= 1.2 USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= -5.52! (180deg=-6.26!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 26 HIS : no HD1:sc= -0.195 X(o=-0.2,f=-0.17) USER MOD Single : A 35 ASN : amide:sc= -4.07! C(o=-4.1!,f=-17!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 41 ASN : amide:sc= -8.59! C(o=-8.6!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.906 0.646 -10.501 1.00 0.00 N ATOM 2 CA GLY A 1 -18.940 -0.353 -9.980 1.00 0.00 C ATOM 3 C GLY A 1 -19.382 -0.273 -8.558 1.00 0.00 C ATOM 4 O GLY A 1 -18.692 0.260 -7.712 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.711 0.452 -11.504 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.276 1.613 -10.401 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.027 0.553 -9.953 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.828 -0.260 -10.605 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.539 -1.354 -10.142 1.00 0.00 H new ATOM 10 N SER A 2 -20.538 -0.797 -8.256 1.00 0.00 N ATOM 11 CA SER A 2 -21.035 -0.748 -6.853 1.00 0.00 C ATOM 12 C SER A 2 -20.085 -1.535 -5.948 1.00 0.00 C ATOM 13 O SER A 2 -20.005 -1.297 -4.759 1.00 0.00 O ATOM 14 CB SER A 2 -22.433 -1.365 -6.784 1.00 0.00 C ATOM 15 OG SER A 2 -22.342 -2.761 -7.043 1.00 0.00 O ATOM 0 H SER A 2 -21.160 -1.257 -8.921 1.00 0.00 H new ATOM 0 HA SER A 2 -21.079 0.289 -6.520 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.871 -1.193 -5.801 1.00 0.00 H new ATOM 0 HB3 SER A 2 -23.090 -0.890 -7.513 1.00 0.00 H new ATOM 0 HG SER A 2 -23.236 -3.161 -6.998 1.00 0.00 H new ATOM 21 N GLN A 3 -19.365 -2.472 -6.501 1.00 0.00 N ATOM 22 CA GLN A 3 -18.422 -3.275 -5.670 1.00 0.00 C ATOM 23 C GLN A 3 -17.428 -2.338 -4.980 1.00 0.00 C ATOM 24 O GLN A 3 -17.030 -2.562 -3.854 1.00 0.00 O ATOM 25 CB GLN A 3 -17.661 -4.254 -6.566 1.00 0.00 C ATOM 26 CG GLN A 3 -18.653 -5.201 -7.245 1.00 0.00 C ATOM 27 CD GLN A 3 -19.342 -6.064 -6.187 1.00 0.00 C ATOM 28 OE1 GLN A 3 -18.701 -6.570 -5.288 1.00 0.00 O ATOM 29 NE2 GLN A 3 -20.631 -6.256 -6.257 1.00 0.00 N ATOM 0 H GLN A 3 -19.388 -2.717 -7.491 1.00 0.00 H new ATOM 0 HA GLN A 3 -18.982 -3.830 -4.917 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -17.091 -3.708 -7.317 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -16.945 -4.824 -5.974 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -19.395 -4.629 -7.802 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -18.133 -5.834 -7.964 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -21.170 -5.831 -7.012 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -21.100 -6.831 -5.557 1.00 0.00 H new ATOM 38 N ASP A 4 -17.025 -1.290 -5.646 1.00 0.00 N ATOM 39 CA ASP A 4 -16.058 -0.341 -5.026 1.00 0.00 C ATOM 40 C ASP A 4 -14.871 -1.120 -4.458 1.00 0.00 C ATOM 41 O ASP A 4 -14.486 -0.941 -3.318 1.00 0.00 O ATOM 42 CB ASP A 4 -16.749 0.428 -3.899 1.00 0.00 C ATOM 43 CG ASP A 4 -15.826 1.540 -3.397 1.00 0.00 C ATOM 44 OD1 ASP A 4 -14.783 1.734 -4.000 1.00 0.00 O ATOM 45 OD2 ASP A 4 -16.177 2.178 -2.419 1.00 0.00 O ATOM 0 H ASP A 4 -17.323 -1.051 -6.592 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.704 0.361 -5.781 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.687 0.853 -4.257 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.997 -0.249 -3.082 1.00 0.00 H new ATOM 50 N VAL A 5 -14.286 -1.985 -5.241 1.00 0.00 N ATOM 51 CA VAL A 5 -13.124 -2.775 -4.745 1.00 0.00 C ATOM 52 C VAL A 5 -11.976 -1.828 -4.391 1.00 0.00 C ATOM 53 O VAL A 5 -12.173 -0.798 -3.779 1.00 0.00 O ATOM 54 CB VAL A 5 -12.667 -3.748 -5.833 1.00 0.00 C ATOM 55 CG1 VAL A 5 -11.894 -4.903 -5.194 1.00 0.00 C ATOM 56 CG2 VAL A 5 -13.889 -4.300 -6.569 1.00 0.00 C ATOM 0 H VAL A 5 -14.563 -2.179 -6.203 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.418 -3.335 -3.857 1.00 0.00 H new ATOM 0 HB VAL A 5 -12.022 -3.225 -6.539 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.569 -5.596 -5.970 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.023 -4.511 -4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.539 -5.426 -4.488 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -13.564 -4.994 -7.345 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.534 -4.822 -5.862 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -14.441 -3.478 -7.025 1.00 0.00 H new ATOM 66 N LYS A 6 -10.775 -2.170 -4.772 1.00 0.00 N ATOM 67 CA LYS A 6 -9.615 -1.289 -4.457 1.00 0.00 C ATOM 68 C LYS A 6 -9.621 -0.950 -2.965 1.00 0.00 C ATOM 69 O LYS A 6 -10.137 -1.693 -2.153 1.00 0.00 O ATOM 70 CB LYS A 6 -9.717 0.001 -5.274 1.00 0.00 C ATOM 71 CG LYS A 6 -9.969 -0.342 -6.743 1.00 0.00 C ATOM 72 CD LYS A 6 -8.774 -1.120 -7.299 1.00 0.00 C ATOM 73 CE LYS A 6 -8.813 -1.093 -8.828 1.00 0.00 C ATOM 74 NZ LYS A 6 -7.626 -1.814 -9.368 1.00 0.00 N ATOM 0 H LYS A 6 -10.547 -3.020 -5.287 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.689 -1.806 -4.708 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.526 0.623 -4.891 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.798 0.579 -5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.878 -0.935 -6.838 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.122 0.570 -7.319 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.843 -0.681 -6.941 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.799 -2.150 -6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.730 -1.560 -9.187 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.819 -0.063 -9.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.652 -1.796 -10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.757 -1.350 -9.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.639 -2.800 -9.039 1.00 0.00 H new ATOM 88 N CYS A 7 -9.054 0.166 -2.598 1.00 0.00 N ATOM 89 CA CYS A 7 -9.028 0.551 -1.160 1.00 0.00 C ATOM 90 C CYS A 7 -10.133 1.573 -0.880 1.00 0.00 C ATOM 91 O CYS A 7 -10.614 2.244 -1.771 1.00 0.00 O ATOM 92 CB CYS A 7 -7.672 1.174 -0.822 1.00 0.00 C ATOM 93 SG CYS A 7 -6.362 -0.046 -1.097 1.00 0.00 S ATOM 0 H CYS A 7 -8.607 0.828 -3.233 1.00 0.00 H new ATOM 0 HA CYS A 7 -9.188 -0.337 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.500 2.054 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.661 1.507 0.216 1.00 0.00 H new ATOM 98 N SER A 8 -10.539 1.695 0.355 1.00 0.00 N ATOM 99 CA SER A 8 -11.610 2.674 0.693 1.00 0.00 C ATOM 100 C SER A 8 -11.014 4.083 0.752 1.00 0.00 C ATOM 101 O SER A 8 -9.828 4.273 0.570 1.00 0.00 O ATOM 102 CB SER A 8 -12.213 2.319 2.053 1.00 0.00 C ATOM 103 OG SER A 8 -12.872 1.063 1.961 1.00 0.00 O ATOM 0 H SER A 8 -10.175 1.159 1.143 1.00 0.00 H new ATOM 0 HA SER A 8 -12.387 2.640 -0.070 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.431 2.278 2.811 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.918 3.090 2.364 1.00 0.00 H new ATOM 0 HG SER A 8 -13.258 0.832 2.831 1.00 0.00 H new ATOM 109 N LEU A 9 -11.827 5.070 1.006 1.00 0.00 N ATOM 110 CA LEU A 9 -11.307 6.464 1.074 1.00 0.00 C ATOM 111 C LEU A 9 -10.423 6.618 2.314 1.00 0.00 C ATOM 112 O LEU A 9 -10.729 6.108 3.373 1.00 0.00 O ATOM 113 CB LEU A 9 -12.480 7.444 1.160 1.00 0.00 C ATOM 114 CG LEU A 9 -13.494 7.124 0.062 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.635 8.142 0.105 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.804 7.190 -1.302 1.00 0.00 C ATOM 0 H LEU A 9 -12.829 4.972 1.169 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.721 6.677 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.954 7.375 2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -12.121 8.467 1.051 1.00 0.00 H new ATOM 0 HG LEU A 9 -13.896 6.123 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.357 7.912 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -15.127 8.096 1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.235 9.144 -0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.526 6.962 -2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.402 8.191 -1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.992 6.464 -1.334 1.00 0.00 H new ATOM 128 N GLY A 10 -9.328 7.317 2.189 1.00 0.00 N ATOM 129 CA GLY A 10 -8.421 7.496 3.360 1.00 0.00 C ATOM 130 C GLY A 10 -7.439 6.327 3.429 1.00 0.00 C ATOM 131 O GLY A 10 -6.661 6.212 4.355 1.00 0.00 O ATOM 0 H GLY A 10 -9.022 7.771 1.329 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.877 8.437 3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.004 7.550 4.280 1.00 0.00 H new ATOM 135 N TYR A 11 -7.468 5.455 2.458 1.00 0.00 N ATOM 136 CA TYR A 11 -6.534 4.294 2.470 1.00 0.00 C ATOM 137 C TYR A 11 -5.982 4.069 1.061 1.00 0.00 C ATOM 138 O TYR A 11 -6.579 4.463 0.078 1.00 0.00 O ATOM 139 CB TYR A 11 -7.284 3.043 2.929 1.00 0.00 C ATOM 140 CG TYR A 11 -8.076 3.357 4.176 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.493 3.188 5.437 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.393 3.821 4.070 1.00 0.00 C ATOM 143 CE1 TYR A 11 -8.226 3.480 6.592 1.00 0.00 C ATOM 144 CE2 TYR A 11 -10.127 4.113 5.226 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.543 3.943 6.487 1.00 0.00 C ATOM 146 OH TYR A 11 -10.267 4.231 7.626 1.00 0.00 O ATOM 0 H TYR A 11 -8.098 5.497 1.657 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.710 4.497 3.155 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.951 2.696 2.140 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.579 2.236 3.127 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.477 2.832 5.518 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -9.842 3.954 3.097 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.776 3.348 7.565 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -11.143 4.469 5.145 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.162 4.542 7.375 1.00 0.00 H new ATOM 156 N PHE A 12 -4.845 3.437 0.953 1.00 0.00 N ATOM 157 CA PHE A 12 -4.256 3.187 -0.393 1.00 0.00 C ATOM 158 C PHE A 12 -3.722 1.756 -0.456 1.00 0.00 C ATOM 159 O PHE A 12 -3.244 1.218 0.523 1.00 0.00 O ATOM 160 CB PHE A 12 -3.111 4.171 -0.639 1.00 0.00 C ATOM 161 CG PHE A 12 -1.966 3.855 0.293 1.00 0.00 C ATOM 162 CD1 PHE A 12 -1.988 4.325 1.611 1.00 0.00 C ATOM 163 CD2 PHE A 12 -0.883 3.093 -0.161 1.00 0.00 C ATOM 164 CE1 PHE A 12 -0.926 4.032 2.476 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.178 2.800 0.703 1.00 0.00 C ATOM 166 CZ PHE A 12 0.157 3.270 2.022 1.00 0.00 C ATOM 0 H PHE A 12 -4.299 3.083 1.738 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.022 3.323 -1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.779 4.107 -1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.454 5.193 -0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.823 4.913 1.961 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.866 2.731 -1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.943 4.394 3.493 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.013 2.211 0.353 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.976 3.045 2.689 1.00 0.00 H new ATOM 176 N PRO A 13 -3.804 1.146 -1.607 1.00 0.00 N ATOM 177 CA PRO A 13 -3.315 -0.246 -1.821 1.00 0.00 C ATOM 178 C PRO A 13 -1.786 -0.322 -1.872 1.00 0.00 C ATOM 179 O PRO A 13 -1.126 0.575 -2.358 1.00 0.00 O ATOM 180 CB PRO A 13 -3.919 -0.636 -3.192 1.00 0.00 C ATOM 181 CG PRO A 13 -4.104 0.663 -3.905 1.00 0.00 C ATOM 182 CD PRO A 13 -4.374 1.722 -2.834 1.00 0.00 C ATOM 0 HA PRO A 13 -3.609 -0.909 -1.007 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.254 -1.300 -3.744 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.867 -1.161 -3.073 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.215 0.916 -4.483 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.935 0.603 -4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.902 2.672 -3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.441 1.915 -2.725 1.00 0.00 H new ATOM 190 N CYS A 14 -1.218 -1.387 -1.374 1.00 0.00 N ATOM 191 CA CYS A 14 0.265 -1.525 -1.406 1.00 0.00 C ATOM 192 C CYS A 14 0.726 -1.752 -2.847 1.00 0.00 C ATOM 193 O CYS A 14 1.874 -1.538 -3.184 1.00 0.00 O ATOM 194 CB CYS A 14 0.685 -2.717 -0.544 1.00 0.00 C ATOM 195 SG CYS A 14 0.416 -2.322 1.203 1.00 0.00 S ATOM 0 H CYS A 14 -1.717 -2.167 -0.947 1.00 0.00 H new ATOM 0 HA CYS A 14 0.722 -0.615 -1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.110 -3.601 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.735 -2.953 -0.717 1.00 0.00 H new ATOM 200 N GLY A 15 -0.160 -2.185 -3.702 1.00 0.00 N ATOM 201 CA GLY A 15 0.230 -2.430 -5.120 1.00 0.00 C ATOM 202 C GLY A 15 -0.585 -3.596 -5.680 1.00 0.00 C ATOM 203 O GLY A 15 -1.797 -3.544 -5.751 1.00 0.00 O ATOM 0 H GLY A 15 -1.136 -2.380 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.058 -1.533 -5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.295 -2.654 -5.182 1.00 0.00 H new ATOM 207 N ASN A 16 0.072 -4.653 -6.079 1.00 0.00 N ATOM 208 CA ASN A 16 -0.667 -5.826 -6.625 1.00 0.00 C ATOM 209 C ASN A 16 -1.065 -6.756 -5.478 1.00 0.00 C ATOM 210 O ASN A 16 -1.487 -7.876 -5.691 1.00 0.00 O ATOM 211 CB ASN A 16 0.231 -6.581 -7.607 1.00 0.00 C ATOM 212 CG ASN A 16 0.670 -5.638 -8.728 1.00 0.00 C ATOM 213 OD1 ASN A 16 1.830 -5.603 -9.090 1.00 0.00 O ATOM 214 ND2 ASN A 16 -0.214 -4.863 -9.296 1.00 0.00 N ATOM 0 H ASN A 16 1.087 -4.754 -6.050 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.563 -5.484 -7.142 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.104 -6.976 -7.087 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.305 -7.434 -8.024 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.069 -4.229 -10.043 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.187 -4.892 -8.993 1.00 0.00 H new ATOM 221 N ILE A 17 -0.932 -6.303 -4.261 1.00 0.00 N ATOM 222 CA ILE A 17 -1.294 -7.164 -3.100 1.00 0.00 C ATOM 223 C ILE A 17 -2.664 -6.745 -2.562 1.00 0.00 C ATOM 224 O ILE A 17 -2.974 -5.575 -2.472 1.00 0.00 O ATOM 225 CB ILE A 17 -0.243 -7.006 -2.000 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.155 -7.052 -2.623 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.387 -8.143 -0.988 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.209 -7.036 -1.513 1.00 0.00 C ATOM 0 H ILE A 17 -0.588 -5.373 -4.021 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.332 -8.206 -3.418 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.386 -6.051 -1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.265 -7.950 -3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.297 -6.199 -3.287 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.362 -8.030 -0.204 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.383 -8.112 -0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.243 -9.099 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.204 -7.069 -1.956 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.104 -6.125 -0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.071 -7.903 -0.867 1.00 0.00 H new ATOM 240 N THR A 18 -3.486 -7.693 -2.204 1.00 0.00 N ATOM 241 CA THR A 18 -4.830 -7.348 -1.662 1.00 0.00 C ATOM 242 C THR A 18 -4.685 -6.816 -0.234 1.00 0.00 C ATOM 243 O THR A 18 -4.720 -7.564 0.723 1.00 0.00 O ATOM 244 CB THR A 18 -5.713 -8.598 -1.653 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.214 -9.521 -0.695 1.00 0.00 O ATOM 246 CG2 THR A 18 -5.701 -9.243 -3.041 1.00 0.00 C ATOM 0 H THR A 18 -3.285 -8.691 -2.263 1.00 0.00 H new ATOM 0 HA THR A 18 -5.288 -6.583 -2.289 1.00 0.00 H new ATOM 0 HB THR A 18 -6.734 -8.321 -1.393 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.253 -9.119 0.198 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.330 -10.133 -3.034 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.084 -8.534 -3.775 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.681 -9.522 -3.304 1.00 0.00 H new ATOM 254 N LYS A 19 -4.519 -5.530 -0.084 1.00 0.00 N ATOM 255 CA LYS A 19 -4.364 -4.954 1.281 1.00 0.00 C ATOM 256 C LYS A 19 -4.405 -3.428 1.197 1.00 0.00 C ATOM 257 O LYS A 19 -4.007 -2.839 0.211 1.00 0.00 O ATOM 258 CB LYS A 19 -3.023 -5.396 1.871 1.00 0.00 C ATOM 259 CG LYS A 19 -2.966 -5.013 3.351 1.00 0.00 C ATOM 260 CD LYS A 19 -1.562 -5.285 3.895 1.00 0.00 C ATOM 261 CE LYS A 19 -1.583 -5.217 5.422 1.00 0.00 C ATOM 262 NZ LYS A 19 -2.508 -4.132 5.858 1.00 0.00 N ATOM 0 H LYS A 19 -4.484 -4.854 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.175 -5.305 1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.901 -6.473 1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.202 -4.924 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.218 -3.960 3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.703 -5.585 3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.218 -6.267 3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.859 -4.553 3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.906 -6.173 5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.579 -5.028 5.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.303 -3.877 6.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.376 -3.298 5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.491 -4.463 5.783 1.00 0.00 H new ATOM 276 N CYS A 20 -4.884 -2.780 2.224 1.00 0.00 N ATOM 277 CA CYS A 20 -4.950 -1.292 2.201 1.00 0.00 C ATOM 278 C CYS A 20 -4.580 -0.762 3.588 1.00 0.00 C ATOM 279 O CYS A 20 -4.908 -1.365 4.592 1.00 0.00 O ATOM 280 CB CYS A 20 -6.363 -0.850 1.819 1.00 0.00 C ATOM 281 SG CYS A 20 -6.793 -1.534 0.198 1.00 0.00 S ATOM 0 H CYS A 20 -5.232 -3.217 3.077 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.251 -0.894 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.077 -1.189 2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.421 0.238 1.793 1.00 0.00 H new ATOM 286 N LEU A 21 -3.899 0.349 3.657 1.00 0.00 N ATOM 287 CA LEU A 21 -3.510 0.903 4.985 1.00 0.00 C ATOM 288 C LEU A 21 -3.721 2.418 4.984 1.00 0.00 C ATOM 289 O LEU A 21 -3.629 3.065 3.960 1.00 0.00 O ATOM 290 CB LEU A 21 -2.036 0.591 5.254 1.00 0.00 C ATOM 291 CG LEU A 21 -1.864 -0.914 5.469 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.375 -1.246 5.585 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.580 -1.329 6.757 1.00 0.00 C ATOM 0 H LEU A 21 -3.595 0.897 2.852 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.124 0.451 5.764 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.424 0.921 4.415 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.692 1.136 6.133 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.292 -1.453 4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.252 -2.318 5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.136 -0.949 4.669 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.053 -0.707 6.430 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.458 -2.401 6.912 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.151 -0.790 7.602 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.641 -1.092 6.676 1.00 0.00 H new ATOM 305 N PRO A 22 -4.001 2.976 6.130 1.00 0.00 N ATOM 306 CA PRO A 22 -4.198 4.446 6.286 1.00 0.00 C ATOM 307 C PRO A 22 -3.097 5.256 5.596 1.00 0.00 C ATOM 308 O PRO A 22 -1.947 4.864 5.573 1.00 0.00 O ATOM 309 CB PRO A 22 -4.138 4.653 7.797 1.00 0.00 C ATOM 310 CG PRO A 22 -4.576 3.352 8.387 1.00 0.00 C ATOM 311 CD PRO A 22 -4.159 2.261 7.403 1.00 0.00 C ATOM 0 HA PRO A 22 -5.130 4.782 5.831 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.130 4.912 8.119 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.792 5.467 8.109 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.112 3.193 9.360 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.655 3.341 8.542 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.230 1.780 7.709 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.914 1.478 7.331 1.00 0.00 H new ATOM 319 N GLN A 23 -3.441 6.380 5.031 1.00 0.00 N ATOM 320 CA GLN A 23 -2.414 7.217 4.347 1.00 0.00 C ATOM 321 C GLN A 23 -1.312 7.588 5.343 1.00 0.00 C ATOM 322 O GLN A 23 -0.204 7.912 4.964 1.00 0.00 O ATOM 323 CB GLN A 23 -3.068 8.491 3.811 1.00 0.00 C ATOM 324 CG GLN A 23 -4.090 8.127 2.733 1.00 0.00 C ATOM 325 CD GLN A 23 -4.778 9.397 2.230 1.00 0.00 C ATOM 326 OE1 GLN A 23 -4.672 10.441 2.841 1.00 0.00 O ATOM 327 NE2 GLN A 23 -5.484 9.352 1.133 1.00 0.00 N ATOM 0 H GLN A 23 -4.389 6.756 5.013 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.981 6.656 3.519 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.556 9.030 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.309 9.156 3.398 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.596 7.617 1.906 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.830 7.436 3.137 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.573 8.475 0.620 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.946 10.194 0.789 1.00 0.00 H new ATOM 336 N LEU A 24 -1.608 7.543 6.613 1.00 0.00 N ATOM 337 CA LEU A 24 -0.579 7.899 7.630 1.00 0.00 C ATOM 338 C LEU A 24 0.619 6.957 7.496 1.00 0.00 C ATOM 339 O LEU A 24 1.753 7.348 7.691 1.00 0.00 O ATOM 340 CB LEU A 24 -1.178 7.764 9.031 1.00 0.00 C ATOM 341 CG LEU A 24 -2.504 8.525 9.095 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.058 8.468 10.520 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.271 9.985 8.697 1.00 0.00 C ATOM 0 H LEU A 24 -2.517 7.275 6.990 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.253 8.927 7.471 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.338 6.713 9.270 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.484 8.158 9.774 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.219 8.069 8.410 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.002 9.010 10.565 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.222 7.429 10.805 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.345 8.924 11.206 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.214 10.529 8.742 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.557 10.440 9.383 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.876 10.027 7.682 1.00 0.00 H new ATOM 355 N LEU A 25 0.378 5.718 7.165 1.00 0.00 N ATOM 356 CA LEU A 25 1.502 4.750 7.028 1.00 0.00 C ATOM 357 C LEU A 25 2.085 4.842 5.615 1.00 0.00 C ATOM 358 O LEU A 25 2.920 4.050 5.226 1.00 0.00 O ATOM 359 CB LEU A 25 0.988 3.332 7.276 1.00 0.00 C ATOM 360 CG LEU A 25 0.161 3.307 8.563 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.166 1.859 8.933 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.962 3.952 9.696 1.00 0.00 C ATOM 0 H LEU A 25 -0.549 5.334 6.983 1.00 0.00 H new ATOM 0 HA LEU A 25 2.277 4.988 7.757 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.380 3.002 6.434 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.825 2.639 7.356 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.765 3.861 8.409 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.755 1.842 9.850 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.736 1.397 8.127 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.760 1.305 9.086 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.374 3.935 10.613 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.888 3.398 9.848 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.196 4.984 9.435 1.00 0.00 H new ATOM 374 N HIS A 26 1.651 5.801 4.844 1.00 0.00 N ATOM 375 CA HIS A 26 2.186 5.944 3.460 1.00 0.00 C ATOM 376 C HIS A 26 3.564 6.607 3.513 1.00 0.00 C ATOM 377 O HIS A 26 3.689 7.781 3.795 1.00 0.00 O ATOM 378 CB HIS A 26 1.236 6.811 2.632 1.00 0.00 C ATOM 379 CG HIS A 26 1.759 6.926 1.227 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.524 8.006 0.808 1.00 0.00 N ATOM 381 CD2 HIS A 26 1.638 6.105 0.132 1.00 0.00 C ATOM 382 CE1 HIS A 26 2.830 7.808 -0.488 1.00 0.00 C ATOM 383 NE2 HIS A 26 2.314 6.666 -0.945 1.00 0.00 N ATOM 0 H HIS A 26 0.950 6.491 5.112 1.00 0.00 H new ATOM 0 HA HIS A 26 2.272 4.959 3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.238 6.372 2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.146 7.801 3.080 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.101 5.168 0.111 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.420 8.489 -1.084 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.398 6.284 -1.887 1.00 0.00 H new ATOM 392 N CYS A 27 4.601 5.862 3.242 1.00 0.00 N ATOM 393 CA CYS A 27 5.970 6.451 3.273 1.00 0.00 C ATOM 394 C CYS A 27 6.184 7.172 4.606 1.00 0.00 C ATOM 395 O CYS A 27 6.601 8.312 4.644 1.00 0.00 O ATOM 396 CB CYS A 27 6.121 7.448 2.122 1.00 0.00 C ATOM 397 SG CYS A 27 6.344 6.547 0.568 1.00 0.00 S ATOM 0 H CYS A 27 4.560 4.872 3.001 1.00 0.00 H new ATOM 0 HA CYS A 27 6.711 5.658 3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.239 8.086 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.975 8.101 2.302 1.00 0.00 H new ATOM 402 N ASN A 28 5.901 6.516 5.698 1.00 0.00 N ATOM 403 CA ASN A 28 6.096 7.162 7.026 1.00 0.00 C ATOM 404 C ASN A 28 7.465 6.772 7.586 1.00 0.00 C ATOM 405 O ASN A 28 8.162 7.581 8.166 1.00 0.00 O ATOM 406 CB ASN A 28 5.000 6.695 7.985 1.00 0.00 C ATOM 407 CG ASN A 28 4.934 5.167 7.981 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.456 4.528 7.090 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.308 4.550 8.946 1.00 0.00 N ATOM 0 H ASN A 28 5.543 5.561 5.728 1.00 0.00 H new ATOM 0 HA ASN A 28 6.044 8.245 6.915 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.205 7.058 8.992 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.038 7.112 7.685 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.257 3.531 8.952 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.870 5.087 9.694 1.00 0.00 H new ATOM 416 N GLY A 29 7.857 5.539 7.415 1.00 0.00 N ATOM 417 CA GLY A 29 9.186 5.100 7.929 1.00 0.00 C ATOM 418 C GLY A 29 9.052 3.728 8.590 1.00 0.00 C ATOM 419 O GLY A 29 9.780 3.394 9.503 1.00 0.00 O ATOM 0 H GLY A 29 7.315 4.816 6.942 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.906 5.052 7.112 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.567 5.826 8.648 1.00 0.00 H new ATOM 423 N VAL A 30 8.127 2.927 8.134 1.00 0.00 N ATOM 424 CA VAL A 30 7.954 1.574 8.734 1.00 0.00 C ATOM 425 C VAL A 30 7.569 0.577 7.638 1.00 0.00 C ATOM 426 O VAL A 30 6.841 0.899 6.720 1.00 0.00 O ATOM 427 CB VAL A 30 6.850 1.622 9.791 1.00 0.00 C ATOM 428 CG1 VAL A 30 5.495 1.807 9.106 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.846 0.311 10.581 1.00 0.00 C ATOM 0 H VAL A 30 7.485 3.151 7.374 1.00 0.00 H new ATOM 0 HA VAL A 30 8.888 1.260 9.200 1.00 0.00 H new ATOM 0 HB VAL A 30 7.031 2.456 10.469 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.708 1.841 9.859 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.497 2.739 8.541 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.313 0.973 8.429 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.060 0.343 11.335 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.664 -0.522 9.902 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.811 0.177 11.069 1.00 0.00 H new ATOM 439 N ASP A 31 8.053 -0.632 7.728 1.00 0.00 N ATOM 440 CA ASP A 31 7.711 -1.649 6.694 1.00 0.00 C ATOM 441 C ASP A 31 6.379 -2.312 7.050 1.00 0.00 C ATOM 442 O ASP A 31 6.304 -3.148 7.928 1.00 0.00 O ATOM 443 CB ASP A 31 8.810 -2.712 6.642 1.00 0.00 C ATOM 444 CG ASP A 31 10.107 -2.082 6.130 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.045 -0.972 5.628 1.00 0.00 O ATOM 446 OD2 ASP A 31 11.140 -2.720 6.249 1.00 0.00 O ATOM 0 H ASP A 31 8.670 -0.959 8.472 1.00 0.00 H new ATOM 0 HA ASP A 31 7.627 -1.164 5.722 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.967 -3.137 7.633 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.508 -3.530 5.988 1.00 0.00 H new ATOM 451 N ASP A 32 5.324 -1.943 6.376 1.00 0.00 N ATOM 452 CA ASP A 32 3.998 -2.553 6.674 1.00 0.00 C ATOM 453 C ASP A 32 3.531 -3.373 5.469 1.00 0.00 C ATOM 454 O ASP A 32 3.166 -4.525 5.594 1.00 0.00 O ATOM 455 CB ASP A 32 2.980 -1.448 6.962 1.00 0.00 C ATOM 456 CG ASP A 32 3.322 -0.210 6.130 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.479 -0.353 4.929 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.421 0.860 6.709 1.00 0.00 O ATOM 0 H ASP A 32 5.323 -1.245 5.632 1.00 0.00 H new ATOM 0 HA ASP A 32 4.086 -3.203 7.545 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.974 -1.794 6.723 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.987 -1.200 8.023 1.00 0.00 H new ATOM 463 N CYS A 33 3.542 -2.789 4.303 1.00 0.00 N ATOM 464 CA CYS A 33 3.105 -3.537 3.091 1.00 0.00 C ATOM 465 C CYS A 33 3.907 -4.838 2.973 1.00 0.00 C ATOM 466 O CYS A 33 3.424 -5.832 2.468 1.00 0.00 O ATOM 467 CB CYS A 33 3.350 -2.682 1.847 1.00 0.00 C ATOM 468 SG CYS A 33 2.106 -1.369 1.763 1.00 0.00 S ATOM 0 H CYS A 33 3.835 -1.826 4.137 1.00 0.00 H new ATOM 0 HA CYS A 33 2.043 -3.768 3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.350 -2.249 1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.302 -3.301 0.951 1.00 0.00 H new ATOM 473 N GLY A 34 5.127 -4.838 3.437 1.00 0.00 N ATOM 474 CA GLY A 34 5.958 -6.072 3.348 1.00 0.00 C ATOM 475 C GLY A 34 6.786 -6.042 2.063 1.00 0.00 C ATOM 476 O GLY A 34 7.963 -6.342 2.065 1.00 0.00 O ATOM 0 H GLY A 34 5.584 -4.037 3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.615 -6.143 4.214 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.319 -6.955 3.360 1.00 0.00 H new ATOM 480 N ASN A 35 6.181 -5.682 0.964 1.00 0.00 N ATOM 481 CA ASN A 35 6.937 -5.630 -0.320 1.00 0.00 C ATOM 482 C ASN A 35 7.621 -4.268 -0.455 1.00 0.00 C ATOM 483 O ASN A 35 8.141 -3.925 -1.497 1.00 0.00 O ATOM 484 CB ASN A 35 5.971 -5.834 -1.489 1.00 0.00 C ATOM 485 CG ASN A 35 4.974 -4.675 -1.536 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.038 -3.770 -0.728 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.048 -4.664 -2.456 1.00 0.00 N ATOM 0 H ASN A 35 5.197 -5.422 0.899 1.00 0.00 H new ATOM 0 HA ASN A 35 7.691 -6.417 -0.330 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.524 -5.890 -2.426 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.441 -6.779 -1.375 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.378 -3.896 -2.496 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.994 -5.424 -3.134 1.00 0.00 H new ATOM 494 N GLN A 36 7.621 -3.489 0.593 1.00 0.00 N ATOM 495 CA GLN A 36 8.275 -2.152 0.526 1.00 0.00 C ATOM 496 C GLN A 36 7.727 -1.377 -0.674 1.00 0.00 C ATOM 497 O GLN A 36 8.365 -0.483 -1.192 1.00 0.00 O ATOM 498 CB GLN A 36 9.787 -2.330 0.371 1.00 0.00 C ATOM 499 CG GLN A 36 10.344 -3.061 1.594 1.00 0.00 C ATOM 500 CD GLN A 36 11.847 -3.278 1.418 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.365 -3.170 0.325 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.576 -3.582 2.457 1.00 0.00 N ATOM 0 H GLN A 36 7.197 -3.721 1.491 1.00 0.00 H new ATOM 0 HA GLN A 36 8.067 -1.599 1.442 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.006 -2.896 -0.535 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.269 -1.358 0.264 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.153 -2.480 2.496 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.840 -4.019 1.719 1.00 0.00 H new ATOM 0 HE21 GLN A 36 12.142 -3.673 3.376 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.580 -3.729 2.350 1.00 0.00 H new ATOM 511 N ALA A 37 6.547 -1.712 -1.120 1.00 0.00 N ATOM 512 CA ALA A 37 5.955 -0.988 -2.279 1.00 0.00 C ATOM 513 C ALA A 37 5.514 0.409 -1.838 1.00 0.00 C ATOM 514 O ALA A 37 5.645 1.371 -2.569 1.00 0.00 O ATOM 515 CB ALA A 37 4.743 -1.764 -2.801 1.00 0.00 C ATOM 0 H ALA A 37 5.968 -2.456 -0.731 1.00 0.00 H new ATOM 0 HA ALA A 37 6.699 -0.901 -3.070 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.310 -1.234 -3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.056 -2.759 -3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.999 -1.852 -2.009 1.00 0.00 H new ATOM 521 N ASP A 38 4.994 0.528 -0.648 1.00 0.00 N ATOM 522 CA ASP A 38 4.549 1.864 -0.160 1.00 0.00 C ATOM 523 C ASP A 38 5.759 2.792 -0.036 1.00 0.00 C ATOM 524 O ASP A 38 5.654 3.990 -0.206 1.00 0.00 O ATOM 525 CB ASP A 38 3.881 1.710 1.209 1.00 0.00 C ATOM 526 CG ASP A 38 4.809 0.935 2.145 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.730 0.308 1.649 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.581 0.981 3.343 1.00 0.00 O ATOM 0 H ASP A 38 4.858 -0.241 0.008 1.00 0.00 H new ATOM 0 HA ASP A 38 3.837 2.290 -0.867 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.659 2.691 1.630 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.931 1.186 1.105 1.00 0.00 H new ATOM 533 N GLU A 39 6.907 2.248 0.259 1.00 0.00 N ATOM 534 CA GLU A 39 8.122 3.100 0.396 1.00 0.00 C ATOM 535 C GLU A 39 8.760 3.303 -0.981 1.00 0.00 C ATOM 536 O GLU A 39 9.861 3.802 -1.099 1.00 0.00 O ATOM 537 CB GLU A 39 9.125 2.415 1.326 1.00 0.00 C ATOM 538 CG GLU A 39 8.442 2.078 2.653 1.00 0.00 C ATOM 539 CD GLU A 39 7.865 3.354 3.269 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.619 4.298 3.442 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.679 3.366 3.557 1.00 0.00 O ATOM 0 H GLU A 39 7.057 1.251 0.411 1.00 0.00 H new ATOM 0 HA GLU A 39 7.842 4.067 0.814 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.507 1.507 0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.980 3.068 1.500 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.648 1.349 2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.158 1.623 3.337 1.00 0.00 H new ATOM 548 N ASP A 40 8.077 2.917 -2.024 1.00 0.00 N ATOM 549 CA ASP A 40 8.646 3.086 -3.391 1.00 0.00 C ATOM 550 C ASP A 40 8.503 4.546 -3.825 1.00 0.00 C ATOM 551 O ASP A 40 7.425 5.109 -3.800 1.00 0.00 O ATOM 552 CB ASP A 40 7.892 2.186 -4.371 1.00 0.00 C ATOM 553 CG ASP A 40 8.564 2.251 -5.744 1.00 0.00 C ATOM 554 OD1 ASP A 40 9.614 2.863 -5.840 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.016 1.688 -6.678 1.00 0.00 O ATOM 0 H ASP A 40 7.150 2.492 -1.989 1.00 0.00 H new ATOM 0 HA ASP A 40 9.701 2.811 -3.383 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.885 1.159 -4.006 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.852 2.504 -4.448 1.00 0.00 H new ATOM 560 N ASN A 41 9.580 5.165 -4.223 1.00 0.00 N ATOM 561 CA ASN A 41 9.503 6.587 -4.662 1.00 0.00 C ATOM 562 C ASN A 41 8.545 7.352 -3.747 1.00 0.00 C ATOM 563 O ASN A 41 7.380 7.516 -4.050 1.00 0.00 O ATOM 564 CB ASN A 41 8.992 6.648 -6.103 1.00 0.00 C ATOM 565 CG ASN A 41 7.641 5.936 -6.196 1.00 0.00 C ATOM 566 OD1 ASN A 41 7.585 4.724 -6.269 1.00 0.00 O ATOM 567 ND2 ASN A 41 6.544 6.640 -6.197 1.00 0.00 N ATOM 0 H ASN A 41 10.510 4.748 -4.263 1.00 0.00 H new ATOM 0 HA ASN A 41 10.494 7.039 -4.609 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.891 7.686 -6.421 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.710 6.178 -6.775 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.639 6.174 -6.259 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.591 7.657 -6.136 1.00 0.00 H new ATOM 574 N CYS A 42 9.026 7.821 -2.628 1.00 0.00 N ATOM 575 CA CYS A 42 8.143 8.576 -1.696 1.00 0.00 C ATOM 576 C CYS A 42 8.199 10.067 -2.035 1.00 0.00 C ATOM 577 O CYS A 42 9.138 10.539 -2.645 1.00 0.00 O ATOM 578 CB CYS A 42 8.618 8.361 -0.257 1.00 0.00 C ATOM 579 SG CYS A 42 8.331 6.641 0.222 1.00 0.00 S ATOM 0 H CYS A 42 9.992 7.714 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 42 7.118 8.219 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.678 8.601 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.085 9.031 0.417 1.00 0.00 H new ATOM 584 N GLY A 43 7.201 10.812 -1.646 1.00 0.00 N ATOM 585 CA GLY A 43 7.198 12.272 -1.947 1.00 0.00 C ATOM 586 C GLY A 43 5.995 12.931 -1.270 1.00 0.00 C ATOM 587 O GLY A 43 6.142 14.050 -0.808 1.00 0.00 O ATOM 588 OXT GLY A 43 4.949 12.306 -1.227 1.00 0.00 O ATOM 0 H GLY A 43 6.387 10.473 -1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.123 12.729 -1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.155 12.432 -3.024 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.090 2.485 5.471 1.00 0.00 CA