USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 ASP N :NH3+ -178:sc= 1.18 (180deg=1.11) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.158 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0903 USER MOD Single : A 14 ASN : amide:sc= -2.44! K(o=-2.4!,f=-3.4) USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= -0.0237 (180deg=-0.709!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0512 K(o=-0.051,f=-2.6) USER MOD Single : A 26 SER OG : rot 180:sc= 0.171 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.391 X(o=-0.39,f=-0.51) USER MOD Single : A 30 SER OG : rot 180:sc= -0.137 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.165 USER MOD Single : A 35 TYR OH : rot 79:sc= 0.822 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.769 -3.642 -5.136 1.00 0.00 N ATOM 2 CA ASP A 1 -13.045 -4.647 -5.949 1.00 0.00 C ATOM 3 C ASP A 1 -12.016 -3.962 -6.835 1.00 0.00 C ATOM 4 O ASP A 1 -12.089 -2.752 -7.056 1.00 0.00 O ATOM 5 CB ASP A 1 -14.029 -5.448 -6.804 1.00 0.00 C ATOM 6 CG ASP A 1 -13.434 -6.736 -7.341 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.311 -7.097 -6.934 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.087 -7.391 -8.181 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.445 -4.124 -4.510 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.089 -3.104 -4.562 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.282 -2.991 -5.765 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.529 -5.333 -5.277 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.912 -5.682 -6.209 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.362 -4.832 -7.639 1.00 0.00 H new ATOM 15 N GLN A 2 -11.061 -4.744 -7.333 1.00 0.00 N ATOM 16 CA GLN A 2 -9.954 -4.226 -8.128 1.00 0.00 C ATOM 17 C GLN A 2 -9.150 -3.214 -7.320 1.00 0.00 C ATOM 18 O GLN A 2 -8.664 -2.211 -7.848 1.00 0.00 O ATOM 19 CB GLN A 2 -10.453 -3.595 -9.430 1.00 0.00 C ATOM 20 CG GLN A 2 -9.721 -4.099 -10.662 1.00 0.00 C ATOM 21 CD GLN A 2 -10.447 -5.241 -11.348 1.00 0.00 C ATOM 22 OE1 GLN A 2 -11.065 -5.056 -12.397 1.00 0.00 O ATOM 23 NE2 GLN A 2 -10.373 -6.429 -10.771 1.00 0.00 N ATOM 0 H GLN A 2 -11.034 -5.754 -7.196 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.306 -5.063 -8.389 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.518 -3.800 -9.540 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.341 -2.513 -9.367 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.597 -3.277 -11.367 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -8.722 -4.428 -10.377 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -9.851 -6.542 -9.902 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.838 -7.232 -11.195 1.00 0.00 H new ATOM 32 N GLU A 3 -9.014 -3.493 -6.031 1.00 0.00 N ATOM 33 CA GLU A 3 -8.274 -2.623 -5.129 1.00 0.00 C ATOM 34 C GLU A 3 -6.838 -3.111 -5.007 1.00 0.00 C ATOM 35 O GLU A 3 -6.066 -2.605 -4.190 1.00 0.00 O ATOM 36 CB GLU A 3 -8.938 -2.577 -3.748 1.00 0.00 C ATOM 37 CG GLU A 3 -10.420 -2.904 -3.766 1.00 0.00 C ATOM 38 CD GLU A 3 -11.290 -1.686 -3.537 1.00 0.00 C ATOM 39 OE1 GLU A 3 -10.863 -0.775 -2.800 1.00 0.00 O ATOM 40 OE2 GLU A 3 -12.413 -1.647 -4.083 1.00 0.00 O ATOM 0 H GLU A 3 -9.409 -4.321 -5.585 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.276 -1.613 -5.540 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -8.429 -3.279 -3.088 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.801 -1.583 -3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.677 -3.354 -4.725 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.633 -3.647 -2.998 1.00 0.00 H new ATOM 47 N SER A 4 -6.498 -4.096 -5.832 1.00 0.00 N ATOM 48 CA SER A 4 -5.162 -4.658 -5.885 1.00 0.00 C ATOM 49 C SER A 4 -4.121 -3.563 -6.065 1.00 0.00 C ATOM 50 O SER A 4 -4.377 -2.534 -6.702 1.00 0.00 O ATOM 51 CB SER A 4 -5.096 -5.654 -7.041 1.00 0.00 C ATOM 52 OG SER A 4 -6.390 -5.857 -7.590 1.00 0.00 O ATOM 0 H SER A 4 -7.151 -4.527 -6.486 1.00 0.00 H new ATOM 0 HA SER A 4 -4.945 -5.167 -4.946 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.420 -5.283 -7.812 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.689 -6.602 -6.690 1.00 0.00 H new ATOM 0 HG SER A 4 -6.334 -6.496 -8.331 1.00 0.00 H new ATOM 58 N CYS A 5 -2.954 -3.777 -5.501 1.00 0.00 N ATOM 59 CA CYS A 5 -1.920 -2.770 -5.542 1.00 0.00 C ATOM 60 C CYS A 5 -1.165 -2.841 -6.853 1.00 0.00 C ATOM 61 O CYS A 5 -0.544 -3.850 -7.172 1.00 0.00 O ATOM 62 CB CYS A 5 -0.953 -2.942 -4.375 1.00 0.00 C ATOM 63 SG CYS A 5 -0.110 -1.408 -3.887 1.00 0.00 S ATOM 0 H CYS A 5 -2.699 -4.634 -5.011 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.395 -1.792 -5.460 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.500 -3.333 -3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.204 -3.687 -4.643 1.00 0.00 H new ATOM 68 N LYS A 6 -1.229 -1.755 -7.602 1.00 0.00 N ATOM 69 CA LYS A 6 -0.490 -1.622 -8.848 1.00 0.00 C ATOM 70 C LYS A 6 0.017 -0.193 -8.958 1.00 0.00 C ATOM 71 O LYS A 6 1.220 0.060 -8.987 1.00 0.00 O ATOM 72 CB LYS A 6 -1.372 -1.962 -10.063 1.00 0.00 C ATOM 73 CG LYS A 6 -2.126 -3.280 -9.947 1.00 0.00 C ATOM 74 CD LYS A 6 -1.285 -4.460 -10.419 1.00 0.00 C ATOM 75 CE LYS A 6 -1.442 -5.653 -9.487 1.00 0.00 C ATOM 76 NZ LYS A 6 -0.867 -6.899 -10.058 1.00 0.00 N ATOM 0 H LYS A 6 -1.794 -0.940 -7.365 1.00 0.00 H new ATOM 0 HA LYS A 6 0.345 -2.323 -8.842 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.093 -1.157 -10.209 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.745 -1.994 -10.954 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.423 -3.438 -8.910 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.041 -3.228 -10.537 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.583 -4.742 -11.429 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.236 -4.167 -10.466 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.956 -5.434 -8.536 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.500 -5.808 -9.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.999 -7.682 -9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.348 -7.125 -10.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.149 -6.763 -10.236 1.00 0.00 H new ATOM 90 N GLY A 7 -0.921 0.742 -8.982 1.00 0.00 N ATOM 91 CA GLY A 7 -0.576 2.144 -9.010 1.00 0.00 C ATOM 92 C GLY A 7 -1.293 2.923 -7.926 1.00 0.00 C ATOM 93 O GLY A 7 -1.947 3.924 -8.204 1.00 0.00 O ATOM 0 H GLY A 7 -1.923 0.550 -8.983 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.501 2.256 -8.885 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.829 2.561 -9.985 1.00 0.00 H new ATOM 97 N ARG A 8 -1.199 2.451 -6.686 1.00 0.00 N ATOM 98 CA ARG A 8 -1.802 3.169 -5.564 1.00 0.00 C ATOM 99 C ARG A 8 -0.783 4.123 -4.956 1.00 0.00 C ATOM 100 O ARG A 8 -1.139 5.105 -4.313 1.00 0.00 O ATOM 101 CB ARG A 8 -2.325 2.202 -4.490 1.00 0.00 C ATOM 102 CG ARG A 8 -2.878 0.901 -5.046 1.00 0.00 C ATOM 103 CD ARG A 8 -4.268 0.608 -4.503 1.00 0.00 C ATOM 104 NE ARG A 8 -5.285 1.463 -5.118 1.00 0.00 N ATOM 105 CZ ARG A 8 -6.221 1.022 -5.962 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.272 -0.261 -6.300 1.00 0.00 N ATOM 107 NH2 ARG A 8 -7.098 1.867 -6.481 1.00 0.00 N ATOM 0 H ARG A 8 -0.719 1.587 -6.433 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.653 3.735 -5.943 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.516 1.974 -3.796 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.106 2.701 -3.916 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.916 0.956 -6.134 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.207 0.081 -4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.515 -0.438 -4.684 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.274 0.755 -3.423 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.278 2.457 -4.888 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.593 -0.917 -5.914 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.990 -0.590 -6.945 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.059 2.856 -6.236 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.812 1.529 -7.126 1.00 0.00 H new ATOM 121 N CYS A 9 0.491 3.843 -5.207 1.00 0.00 N ATOM 122 CA CYS A 9 1.587 4.618 -4.633 1.00 0.00 C ATOM 123 C CYS A 9 1.745 5.949 -5.358 1.00 0.00 C ATOM 124 O CYS A 9 2.368 6.884 -4.853 1.00 0.00 O ATOM 125 CB CYS A 9 2.880 3.810 -4.732 1.00 0.00 C ATOM 126 SG CYS A 9 2.799 2.477 -5.972 1.00 0.00 S ATOM 0 H CYS A 9 0.793 3.078 -5.810 1.00 0.00 H new ATOM 0 HA CYS A 9 1.364 4.827 -3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.702 4.481 -4.982 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.106 3.378 -3.757 1.00 0.00 H new ATOM 131 N THR A 10 1.176 6.025 -6.550 1.00 0.00 N ATOM 132 CA THR A 10 1.236 7.229 -7.355 1.00 0.00 C ATOM 133 C THR A 10 0.190 8.241 -6.894 1.00 0.00 C ATOM 134 O THR A 10 0.306 9.442 -7.145 1.00 0.00 O ATOM 135 CB THR A 10 1.002 6.881 -8.834 1.00 0.00 C ATOM 136 OG1 THR A 10 0.216 5.684 -8.919 1.00 0.00 O ATOM 137 CG2 THR A 10 2.320 6.662 -9.554 1.00 0.00 C ATOM 0 H THR A 10 0.663 5.257 -6.983 1.00 0.00 H new ATOM 0 HA THR A 10 2.225 7.672 -7.237 1.00 0.00 H new ATOM 0 HB THR A 10 0.480 7.712 -9.307 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.063 5.459 -9.861 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.128 6.417 -10.599 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.920 7.570 -9.499 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.860 5.841 -9.082 1.00 0.00 H new ATOM 145 N GLU A 11 -0.829 7.744 -6.206 1.00 0.00 N ATOM 146 CA GLU A 11 -1.905 8.588 -5.715 1.00 0.00 C ATOM 147 C GLU A 11 -1.704 8.888 -4.238 1.00 0.00 C ATOM 148 O GLU A 11 -1.892 10.019 -3.789 1.00 0.00 O ATOM 149 CB GLU A 11 -3.260 7.905 -5.926 1.00 0.00 C ATOM 150 CG GLU A 11 -3.251 6.829 -7.005 1.00 0.00 C ATOM 151 CD GLU A 11 -3.755 7.340 -8.337 1.00 0.00 C ATOM 152 OE1 GLU A 11 -4.987 7.434 -8.513 1.00 0.00 O ATOM 153 OE2 GLU A 11 -2.924 7.655 -9.214 1.00 0.00 O ATOM 0 H GLU A 11 -0.931 6.756 -5.975 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.892 9.524 -6.274 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.581 7.458 -4.985 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -4.000 8.662 -6.188 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.237 6.449 -7.126 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.870 5.991 -6.683 1.00 0.00 H new ATOM 160 N GLY A 12 -1.314 7.866 -3.497 1.00 0.00 N ATOM 161 CA GLY A 12 -1.141 7.998 -2.069 1.00 0.00 C ATOM 162 C GLY A 12 -2.016 7.010 -1.331 1.00 0.00 C ATOM 163 O GLY A 12 -2.742 6.239 -1.963 1.00 0.00 O ATOM 0 H GLY A 12 -1.112 6.936 -3.865 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.096 7.832 -1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.390 9.013 -1.760 1.00 0.00 H new ATOM 167 N PHE A 13 -1.951 7.014 -0.010 1.00 0.00 N ATOM 168 CA PHE A 13 -2.794 6.137 0.783 1.00 0.00 C ATOM 169 C PHE A 13 -4.264 6.464 0.564 1.00 0.00 C ATOM 170 O PHE A 13 -4.768 7.487 1.035 1.00 0.00 O ATOM 171 CB PHE A 13 -2.452 6.252 2.270 1.00 0.00 C ATOM 172 CG PHE A 13 -2.810 5.022 3.062 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.112 4.805 3.474 1.00 0.00 C ATOM 174 CD2 PHE A 13 -1.846 4.082 3.388 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.449 3.680 4.193 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.176 2.951 4.106 1.00 0.00 C ATOM 177 CZ PHE A 13 -3.478 2.749 4.510 1.00 0.00 C ATOM 0 H PHE A 13 -1.327 7.611 0.533 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.608 5.113 0.460 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.385 6.446 2.376 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.975 7.111 2.690 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.876 5.528 3.228 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.824 4.236 3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.470 3.525 4.509 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.415 2.225 4.351 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.739 1.865 5.073 1.00 0.00 H new ATOM 187 N ASN A 14 -4.948 5.595 -0.154 1.00 0.00 N ATOM 188 CA ASN A 14 -6.376 5.747 -0.367 1.00 0.00 C ATOM 189 C ASN A 14 -7.142 5.045 0.745 1.00 0.00 C ATOM 190 O ASN A 14 -7.569 3.902 0.594 1.00 0.00 O ATOM 191 CB ASN A 14 -6.806 5.198 -1.739 1.00 0.00 C ATOM 192 CG ASN A 14 -6.014 3.976 -2.192 1.00 0.00 C ATOM 193 OD1 ASN A 14 -5.314 4.009 -3.204 1.00 0.00 O ATOM 194 ND2 ASN A 14 -6.129 2.886 -1.453 1.00 0.00 N ATOM 0 H ASN A 14 -4.538 4.775 -0.601 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.608 6.812 -0.351 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.864 4.939 -1.700 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.698 5.986 -2.485 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.629 2.037 -1.715 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.718 2.894 -0.620 1.00 0.00 H new ATOM 201 N VAL A 15 -7.330 5.741 1.860 1.00 0.00 N ATOM 202 CA VAL A 15 -8.012 5.159 3.013 1.00 0.00 C ATOM 203 C VAL A 15 -9.485 4.939 2.688 1.00 0.00 C ATOM 204 O VAL A 15 -10.194 4.226 3.396 1.00 0.00 O ATOM 205 CB VAL A 15 -7.900 6.030 4.294 1.00 0.00 C ATOM 206 CG1 VAL A 15 -7.592 5.159 5.506 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.850 7.126 4.154 1.00 0.00 C ATOM 0 H VAL A 15 -7.022 6.704 1.992 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.515 4.211 3.220 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.865 6.517 4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.517 5.786 6.395 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.391 4.430 5.642 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.648 4.638 5.349 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.808 7.709 5.074 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.876 6.675 3.965 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.115 7.779 3.322 1.00 0.00 H new ATOM 217 N ASP A 16 -9.929 5.564 1.602 1.00 0.00 N ATOM 218 CA ASP A 16 -11.295 5.410 1.124 1.00 0.00 C ATOM 219 C ASP A 16 -11.483 4.070 0.403 1.00 0.00 C ATOM 220 O ASP A 16 -12.602 3.569 0.285 1.00 0.00 O ATOM 221 CB ASP A 16 -11.665 6.586 0.201 1.00 0.00 C ATOM 222 CG ASP A 16 -11.724 6.208 -1.268 1.00 0.00 C ATOM 223 OD1 ASP A 16 -10.653 6.049 -1.895 1.00 0.00 O ATOM 224 OD2 ASP A 16 -12.842 6.074 -1.810 1.00 0.00 O ATOM 0 H ASP A 16 -9.355 6.187 1.033 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.964 5.415 1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.633 6.985 0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.935 7.385 0.333 1.00 0.00 H new ATOM 229 N LYS A 17 -10.386 3.487 -0.065 1.00 0.00 N ATOM 230 CA LYS A 17 -10.444 2.208 -0.762 1.00 0.00 C ATOM 231 C LYS A 17 -10.447 1.065 0.244 1.00 0.00 C ATOM 232 O LYS A 17 -10.250 1.283 1.440 1.00 0.00 O ATOM 233 CB LYS A 17 -9.267 2.064 -1.736 1.00 0.00 C ATOM 234 CG LYS A 17 -9.431 2.866 -3.019 1.00 0.00 C ATOM 235 CD LYS A 17 -10.544 2.312 -3.894 1.00 0.00 C ATOM 236 CE LYS A 17 -11.775 3.209 -3.871 1.00 0.00 C ATOM 237 NZ LYS A 17 -11.426 4.646 -4.048 1.00 0.00 N ATOM 0 H LYS A 17 -9.448 3.878 0.025 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.367 2.170 -1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.352 2.380 -1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.144 1.011 -1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.646 3.906 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.494 2.858 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.186 2.211 -4.919 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.814 1.313 -3.551 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.460 2.903 -4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.300 3.078 -2.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.281 5.183 -4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.028 5.018 -3.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.724 4.742 -4.810 1.00 0.00 H new ATOM 251 N LYS A 18 -10.678 -0.146 -0.239 1.00 0.00 N ATOM 252 CA LYS A 18 -10.727 -1.317 0.628 1.00 0.00 C ATOM 253 C LYS A 18 -9.357 -1.983 0.698 1.00 0.00 C ATOM 254 O LYS A 18 -9.131 -2.894 1.499 1.00 0.00 O ATOM 255 CB LYS A 18 -11.780 -2.309 0.131 1.00 0.00 C ATOM 256 CG LYS A 18 -13.205 -1.824 0.332 1.00 0.00 C ATOM 257 CD LYS A 18 -13.791 -1.265 -0.956 1.00 0.00 C ATOM 258 CE LYS A 18 -14.519 0.050 -0.719 1.00 0.00 C ATOM 259 NZ LYS A 18 -15.729 0.173 -1.577 1.00 0.00 N ATOM 0 H LYS A 18 -10.835 -0.345 -1.227 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.007 -0.993 1.631 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.615 -2.502 -0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.650 -3.258 0.652 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.824 -2.648 0.687 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.223 -1.056 1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.993 -1.113 -1.683 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.481 -1.990 -1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.808 0.122 0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.844 0.881 -0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.198 1.082 -1.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.451 0.130 -2.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.385 -0.606 -1.366 1.00 0.00 H new ATOM 273 N CYS A 19 -8.460 -1.531 -0.163 1.00 0.00 N ATOM 274 CA CYS A 19 -7.068 -1.945 -0.118 1.00 0.00 C ATOM 275 C CYS A 19 -6.189 -0.724 -0.334 1.00 0.00 C ATOM 276 O CYS A 19 -6.483 0.116 -1.185 1.00 0.00 O ATOM 277 CB CYS A 19 -6.787 -3.009 -1.178 1.00 0.00 C ATOM 278 SG CYS A 19 -5.470 -4.179 -0.721 1.00 0.00 S ATOM 0 H CYS A 19 -8.675 -0.870 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.848 -2.385 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.704 -3.567 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.513 -2.515 -2.110 1.00 0.00 H new ATOM 283 N GLN A 20 -5.113 -0.617 0.426 1.00 0.00 N ATOM 284 CA GLN A 20 -4.342 0.611 0.458 1.00 0.00 C ATOM 285 C GLN A 20 -2.853 0.349 0.296 1.00 0.00 C ATOM 286 O GLN A 20 -2.345 -0.688 0.721 1.00 0.00 O ATOM 287 CB GLN A 20 -4.579 1.330 1.786 1.00 0.00 C ATOM 288 CG GLN A 20 -6.024 1.729 2.056 1.00 0.00 C ATOM 289 CD GLN A 20 -6.783 0.710 2.888 1.00 0.00 C ATOM 290 OE1 GLN A 20 -6.344 -0.422 3.064 1.00 0.00 O ATOM 291 NE2 GLN A 20 -7.933 1.112 3.410 1.00 0.00 N ATOM 0 H GLN A 20 -4.756 -1.361 1.025 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.672 1.230 -0.377 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.239 0.685 2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.960 2.227 1.811 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.038 2.690 2.570 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.539 1.868 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.265 2.061 3.241 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.486 0.472 3.980 1.00 0.00 H new ATOM 300 N CYS A 21 -2.151 1.291 -0.325 1.00 0.00 N ATOM 301 CA CYS A 21 -0.699 1.244 -0.359 1.00 0.00 C ATOM 302 C CYS A 21 -0.112 2.642 -0.234 1.00 0.00 C ATOM 303 O CYS A 21 -0.359 3.504 -1.073 1.00 0.00 O ATOM 304 CB CYS A 21 -0.209 0.631 -1.671 1.00 0.00 C ATOM 305 SG CYS A 21 -0.824 -1.047 -2.024 1.00 0.00 S ATOM 0 H CYS A 21 -2.563 2.090 -0.808 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.372 0.630 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.501 1.287 -2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.881 0.605 -1.656 1.00 0.00 H new ATOM 310 N ASP A 22 0.651 2.848 0.828 1.00 0.00 N ATOM 311 CA ASP A 22 1.504 4.025 0.985 1.00 0.00 C ATOM 312 C ASP A 22 2.661 3.647 1.892 1.00 0.00 C ATOM 313 O ASP A 22 2.786 2.484 2.280 1.00 0.00 O ATOM 314 CB ASP A 22 0.731 5.209 1.579 1.00 0.00 C ATOM 315 CG ASP A 22 1.285 6.560 1.147 1.00 0.00 C ATOM 316 OD1 ASP A 22 2.512 6.666 0.951 1.00 0.00 O ATOM 317 OD2 ASP A 22 0.491 7.517 1.021 1.00 0.00 O ATOM 0 H ASP A 22 0.699 2.200 1.614 1.00 0.00 H new ATOM 0 HA ASP A 22 1.867 4.340 0.006 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.315 5.139 1.280 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.757 5.143 2.667 1.00 0.00 H new ATOM 322 N GLU A 23 3.481 4.610 2.263 1.00 0.00 N ATOM 323 CA GLU A 23 4.472 4.389 3.301 1.00 0.00 C ATOM 324 C GLU A 23 3.768 4.233 4.649 1.00 0.00 C ATOM 325 O GLU A 23 4.315 3.672 5.594 1.00 0.00 O ATOM 326 CB GLU A 23 5.483 5.536 3.342 1.00 0.00 C ATOM 327 CG GLU A 23 4.874 6.879 3.704 1.00 0.00 C ATOM 328 CD GLU A 23 5.755 7.670 4.645 1.00 0.00 C ATOM 329 OE1 GLU A 23 5.776 7.351 5.854 1.00 0.00 O ATOM 330 OE2 GLU A 23 6.433 8.607 4.183 1.00 0.00 O ATOM 0 H GLU A 23 3.482 5.549 1.865 1.00 0.00 H new ATOM 0 HA GLU A 23 5.023 3.475 3.080 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.263 5.295 4.065 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.965 5.617 2.368 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.705 7.457 2.795 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.900 6.721 4.167 1.00 0.00 H new ATOM 337 N LEU A 24 2.524 4.713 4.706 1.00 0.00 N ATOM 338 CA LEU A 24 1.708 4.631 5.913 1.00 0.00 C ATOM 339 C LEU A 24 0.921 3.321 5.962 1.00 0.00 C ATOM 340 O LEU A 24 -0.019 3.187 6.745 1.00 0.00 O ATOM 341 CB LEU A 24 0.728 5.806 5.969 1.00 0.00 C ATOM 342 CG LEU A 24 1.358 7.175 6.227 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.716 8.234 5.342 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.228 7.555 7.693 1.00 0.00 C ATOM 0 H LEU A 24 2.058 5.167 3.920 1.00 0.00 H new ATOM 0 HA LEU A 24 2.381 4.668 6.770 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.183 5.848 5.026 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.005 5.609 6.752 1.00 0.00 H new ATOM 0 HG LEU A 24 2.418 7.117 5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.177 9.202 5.540 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.861 7.970 4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.351 8.290 5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.682 8.532 7.857 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.174 7.594 7.967 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.735 6.811 8.308 1.00 0.00 H new ATOM 356 N CYS A 25 1.299 2.363 5.121 1.00 0.00 N ATOM 357 CA CYS A 25 0.599 1.082 5.060 1.00 0.00 C ATOM 358 C CYS A 25 0.668 0.363 6.404 1.00 0.00 C ATOM 359 O CYS A 25 -0.303 -0.259 6.834 1.00 0.00 O ATOM 360 CB CYS A 25 1.166 0.201 3.931 1.00 0.00 C ATOM 361 SG CYS A 25 1.947 -1.355 4.479 1.00 0.00 S ATOM 0 H CYS A 25 2.083 2.448 4.474 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.450 1.278 4.837 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.359 -0.040 3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.901 0.781 3.373 1.00 0.00 H new ATOM 366 N SER A 26 1.806 0.479 7.074 1.00 0.00 N ATOM 367 CA SER A 26 2.011 -0.145 8.369 1.00 0.00 C ATOM 368 C SER A 26 1.245 0.593 9.467 1.00 0.00 C ATOM 369 O SER A 26 0.869 0.004 10.479 1.00 0.00 O ATOM 370 CB SER A 26 3.505 -0.154 8.678 1.00 0.00 C ATOM 371 OG SER A 26 4.231 0.450 7.615 1.00 0.00 O ATOM 0 H SER A 26 2.610 1.007 6.734 1.00 0.00 H new ATOM 0 HA SER A 26 1.631 -1.166 8.336 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.694 0.382 9.608 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.847 -1.178 8.825 1.00 0.00 H new ATOM 0 HG SER A 26 5.188 0.440 7.825 1.00 0.00 H new ATOM 377 N TYR A 27 1.009 1.883 9.247 1.00 0.00 N ATOM 378 CA TYR A 27 0.310 2.720 10.214 1.00 0.00 C ATOM 379 C TYR A 27 -1.155 2.307 10.321 1.00 0.00 C ATOM 380 O TYR A 27 -1.703 2.203 11.417 1.00 0.00 O ATOM 381 CB TYR A 27 0.430 4.196 9.814 1.00 0.00 C ATOM 382 CG TYR A 27 -0.537 5.120 10.525 1.00 0.00 C ATOM 383 CD1 TYR A 27 -0.331 5.496 11.845 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.655 5.621 9.869 1.00 0.00 C ATOM 385 CE1 TYR A 27 -1.212 6.342 12.491 1.00 0.00 C ATOM 386 CE2 TYR A 27 -2.538 6.466 10.507 1.00 0.00 C ATOM 387 CZ TYR A 27 -2.313 6.824 11.817 1.00 0.00 C ATOM 388 OH TYR A 27 -3.194 7.668 12.454 1.00 0.00 O ATOM 0 H TYR A 27 1.295 2.374 8.400 1.00 0.00 H new ATOM 0 HA TYR A 27 0.771 2.586 11.193 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.447 4.532 10.014 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.271 4.282 8.739 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.532 5.121 12.376 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.835 5.343 8.841 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.039 6.624 13.519 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.402 6.845 9.982 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.914 7.916 11.837 1.00 0.00 H new ATOM 398 N TYR A 28 -1.784 2.070 9.178 1.00 0.00 N ATOM 399 CA TYR A 28 -3.173 1.632 9.160 1.00 0.00 C ATOM 400 C TYR A 28 -3.252 0.111 9.239 1.00 0.00 C ATOM 401 O TYR A 28 -4.310 -0.445 9.538 1.00 0.00 O ATOM 402 CB TYR A 28 -3.876 2.117 7.891 1.00 0.00 C ATOM 403 CG TYR A 28 -4.199 3.596 7.889 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.273 4.094 8.614 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.430 4.493 7.159 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.570 5.444 8.609 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.719 5.842 7.148 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.790 6.312 7.875 1.00 0.00 C ATOM 409 OH TYR A 28 -5.078 7.655 7.867 1.00 0.00 O ATOM 0 H TYR A 28 -1.358 2.173 8.257 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.674 2.062 10.027 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.245 1.893 7.031 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.801 1.554 7.763 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.886 3.417 9.190 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.589 4.127 6.589 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.409 5.817 9.177 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.110 6.524 6.574 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.430 8.125 7.301 1.00 0.00 H new ATOM 419 N GLN A 29 -2.118 -0.544 8.981 1.00 0.00 N ATOM 420 CA GLN A 29 -2.042 -2.001 8.938 1.00 0.00 C ATOM 421 C GLN A 29 -3.032 -2.548 7.919 1.00 0.00 C ATOM 422 O GLN A 29 -3.819 -3.446 8.213 1.00 0.00 O ATOM 423 CB GLN A 29 -2.301 -2.606 10.321 1.00 0.00 C ATOM 424 CG GLN A 29 -1.062 -3.218 10.955 1.00 0.00 C ATOM 425 CD GLN A 29 -0.352 -4.197 10.037 1.00 0.00 C ATOM 426 OE1 GLN A 29 -0.986 -4.959 9.303 1.00 0.00 O ATOM 427 NE2 GLN A 29 0.971 -4.187 10.073 1.00 0.00 N ATOM 0 H GLN A 29 -1.230 -0.078 8.797 1.00 0.00 H new ATOM 0 HA GLN A 29 -1.034 -2.283 8.634 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.692 -1.831 10.981 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.072 -3.372 10.236 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.371 -2.422 11.233 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.345 -3.730 11.875 1.00 0.00 H new ATOM 0 HE21 GLN A 29 1.459 -3.542 10.694 1.00 0.00 H new ATOM 0 HE22 GLN A 29 1.502 -4.825 9.480 1.00 0.00 H new ATOM 436 N SER A 30 -2.996 -1.979 6.724 1.00 0.00 N ATOM 437 CA SER A 30 -3.892 -2.378 5.652 1.00 0.00 C ATOM 438 C SER A 30 -3.235 -2.136 4.299 1.00 0.00 C ATOM 439 O SER A 30 -3.523 -1.157 3.615 1.00 0.00 O ATOM 440 CB SER A 30 -5.219 -1.615 5.747 1.00 0.00 C ATOM 441 OG SER A 30 -5.746 -1.674 7.066 1.00 0.00 O ATOM 0 H SER A 30 -2.349 -1.232 6.472 1.00 0.00 H new ATOM 0 HA SER A 30 -4.101 -3.443 5.753 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.066 -0.575 5.459 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.937 -2.038 5.045 1.00 0.00 H new ATOM 0 HG SER A 30 -6.591 -1.179 7.103 1.00 0.00 H new ATOM 447 N CYS A 31 -2.316 -3.015 3.944 1.00 0.00 N ATOM 448 CA CYS A 31 -1.666 -2.955 2.645 1.00 0.00 C ATOM 449 C CYS A 31 -1.954 -4.226 1.860 1.00 0.00 C ATOM 450 O CYS A 31 -2.189 -5.284 2.446 1.00 0.00 O ATOM 451 CB CYS A 31 -0.155 -2.773 2.803 1.00 0.00 C ATOM 452 SG CYS A 31 0.415 -2.688 4.535 1.00 0.00 S ATOM 0 H CYS A 31 -2.001 -3.782 4.538 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.063 -2.098 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.353 -3.600 2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.145 -1.860 2.289 1.00 0.00 H new ATOM 457 N CYS A 32 -1.961 -4.119 0.541 1.00 0.00 N ATOM 458 CA CYS A 32 -2.182 -5.278 -0.313 1.00 0.00 C ATOM 459 C CYS A 32 -0.904 -6.098 -0.462 1.00 0.00 C ATOM 460 O CYS A 32 0.197 -5.601 -0.227 1.00 0.00 O ATOM 461 CB CYS A 32 -2.682 -4.833 -1.687 1.00 0.00 C ATOM 462 SG CYS A 32 -3.824 -3.418 -1.631 1.00 0.00 S ATOM 0 H CYS A 32 -1.817 -3.244 0.038 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.939 -5.906 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.825 -4.572 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.182 -5.672 -2.171 1.00 0.00 H new ATOM 467 N THR A 33 -1.057 -7.356 -0.856 1.00 0.00 N ATOM 468 CA THR A 33 0.070 -8.259 -1.034 1.00 0.00 C ATOM 469 C THR A 33 0.999 -7.775 -2.145 1.00 0.00 C ATOM 470 O THR A 33 2.198 -8.049 -2.136 1.00 0.00 O ATOM 471 CB THR A 33 -0.436 -9.669 -1.377 1.00 0.00 C ATOM 472 OG1 THR A 33 -1.829 -9.604 -1.722 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.237 -10.619 -0.204 1.00 0.00 C ATOM 0 H THR A 33 -1.963 -7.777 -1.060 1.00 0.00 H new ATOM 0 HA THR A 33 0.629 -8.282 -0.099 1.00 0.00 H new ATOM 0 HB THR A 33 0.136 -10.049 -2.223 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.154 -10.502 -1.943 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.603 -11.610 -0.472 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.824 -10.678 0.041 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.789 -10.250 0.661 1.00 0.00 H new ATOM 481 N ASP A 34 0.433 -7.035 -3.089 1.00 0.00 N ATOM 482 CA ASP A 34 1.180 -6.547 -4.242 1.00 0.00 C ATOM 483 C ASP A 34 1.813 -5.191 -3.963 1.00 0.00 C ATOM 484 O ASP A 34 2.379 -4.570 -4.861 1.00 0.00 O ATOM 485 CB ASP A 34 0.269 -6.430 -5.470 1.00 0.00 C ATOM 486 CG ASP A 34 -1.137 -6.942 -5.226 1.00 0.00 C ATOM 487 OD1 ASP A 34 -1.948 -6.212 -4.614 1.00 0.00 O ATOM 488 OD2 ASP A 34 -1.437 -8.079 -5.643 1.00 0.00 O ATOM 0 H ASP A 34 -0.548 -6.758 -3.079 1.00 0.00 H new ATOM 0 HA ASP A 34 1.970 -7.271 -4.440 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.219 -5.386 -5.778 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.712 -6.986 -6.296 1.00 0.00 H new ATOM 493 N TYR A 35 1.732 -4.737 -2.719 1.00 0.00 N ATOM 494 CA TYR A 35 2.284 -3.443 -2.348 1.00 0.00 C ATOM 495 C TYR A 35 3.790 -3.436 -2.561 1.00 0.00 C ATOM 496 O TYR A 35 4.347 -2.516 -3.157 1.00 0.00 O ATOM 497 CB TYR A 35 1.954 -3.124 -0.885 1.00 0.00 C ATOM 498 CG TYR A 35 2.760 -1.981 -0.307 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.787 -0.741 -0.930 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.492 -2.144 0.862 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.521 0.304 -0.408 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.228 -1.104 1.391 1.00 0.00 C ATOM 503 CZ TYR A 35 4.239 0.116 0.753 1.00 0.00 C ATOM 504 OH TYR A 35 4.973 1.152 1.276 1.00 0.00 O ATOM 0 H TYR A 35 1.290 -5.245 -1.953 1.00 0.00 H new ATOM 0 HA TYR A 35 1.836 -2.677 -2.981 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.894 -2.883 -0.807 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.124 -4.016 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.224 -0.592 -1.839 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.485 -3.100 1.365 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.533 1.262 -0.906 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.793 -1.246 2.301 1.00 0.00 H new ATOM 0 HH TYR A 35 4.377 1.768 1.751 1.00 0.00 H new ATOM 514 N THR A 36 4.439 -4.479 -2.087 1.00 0.00 N ATOM 515 CA THR A 36 5.878 -4.589 -2.186 1.00 0.00 C ATOM 516 C THR A 36 6.306 -4.910 -3.614 1.00 0.00 C ATOM 517 O THR A 36 7.362 -4.476 -4.072 1.00 0.00 O ATOM 518 CB THR A 36 6.376 -5.678 -1.230 1.00 0.00 C ATOM 519 OG1 THR A 36 5.345 -6.660 -1.049 1.00 0.00 O ATOM 520 CG2 THR A 36 6.736 -5.074 0.112 1.00 0.00 C ATOM 0 H THR A 36 3.987 -5.269 -1.626 1.00 0.00 H new ATOM 0 HA THR A 36 6.319 -3.631 -1.909 1.00 0.00 H new ATOM 0 HB THR A 36 7.263 -6.146 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.662 -7.359 -0.439 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.088 -5.859 0.781 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.523 -4.332 -0.022 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.856 -4.597 0.544 1.00 0.00 H new ATOM 528 N ALA A 37 5.466 -5.667 -4.309 1.00 0.00 N ATOM 529 CA ALA A 37 5.741 -6.072 -5.678 1.00 0.00 C ATOM 530 C ALA A 37 5.633 -4.904 -6.653 1.00 0.00 C ATOM 531 O ALA A 37 6.541 -4.666 -7.453 1.00 0.00 O ATOM 532 CB ALA A 37 4.792 -7.188 -6.084 1.00 0.00 C ATOM 0 H ALA A 37 4.581 -6.015 -3.941 1.00 0.00 H new ATOM 0 HA ALA A 37 6.769 -6.433 -5.719 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.002 -7.488 -7.111 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.930 -8.042 -5.421 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.763 -6.835 -6.012 1.00 0.00 H new ATOM 538 N GLU A 38 4.527 -4.176 -6.581 1.00 0.00 N ATOM 539 CA GLU A 38 4.230 -3.144 -7.566 1.00 0.00 C ATOM 540 C GLU A 38 4.723 -1.763 -7.133 1.00 0.00 C ATOM 541 O GLU A 38 5.160 -0.973 -7.969 1.00 0.00 O ATOM 542 CB GLU A 38 2.728 -3.100 -7.841 1.00 0.00 C ATOM 543 CG GLU A 38 2.233 -4.268 -8.678 1.00 0.00 C ATOM 544 CD GLU A 38 2.963 -4.397 -9.997 1.00 0.00 C ATOM 545 OE1 GLU A 38 3.038 -3.402 -10.742 1.00 0.00 O ATOM 546 OE2 GLU A 38 3.465 -5.501 -10.298 1.00 0.00 O ATOM 0 H GLU A 38 3.821 -4.280 -5.852 1.00 0.00 H new ATOM 0 HA GLU A 38 4.765 -3.406 -8.479 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.193 -3.090 -6.892 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.487 -2.168 -8.353 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.352 -5.191 -8.111 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.167 -4.146 -8.869 1.00 0.00 H new ATOM 553 N CYS A 39 4.657 -1.468 -5.843 1.00 0.00 N ATOM 554 CA CYS A 39 5.054 -0.152 -5.364 1.00 0.00 C ATOM 555 C CYS A 39 6.484 -0.183 -4.853 1.00 0.00 C ATOM 556 O CYS A 39 7.328 0.587 -5.315 1.00 0.00 O ATOM 557 CB CYS A 39 4.105 0.338 -4.269 1.00 0.00 C ATOM 558 SG CYS A 39 2.450 0.807 -4.872 1.00 0.00 S ATOM 0 H CYS A 39 4.337 -2.111 -5.119 1.00 0.00 H new ATOM 0 HA CYS A 39 4.998 0.546 -6.199 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.998 -0.446 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.555 1.197 -3.771 1.00 0.00 H new ATOM 563 N LYS A 40 6.749 -1.091 -3.910 1.00 0.00 N ATOM 564 CA LYS A 40 8.079 -1.258 -3.328 1.00 0.00 C ATOM 565 C LYS A 40 8.492 -0.012 -2.549 1.00 0.00 C ATOM 566 O LYS A 40 8.873 1.007 -3.127 1.00 0.00 O ATOM 567 CB LYS A 40 9.124 -1.589 -4.400 1.00 0.00 C ATOM 568 CG LYS A 40 10.125 -2.646 -3.960 1.00 0.00 C ATOM 569 CD LYS A 40 10.892 -3.212 -5.141 1.00 0.00 C ATOM 570 CE LYS A 40 10.548 -4.672 -5.385 1.00 0.00 C ATOM 571 NZ LYS A 40 11.766 -5.518 -5.454 1.00 0.00 N ATOM 0 H LYS A 40 6.049 -1.728 -3.531 1.00 0.00 H new ATOM 0 HA LYS A 40 8.030 -2.099 -2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.614 -1.934 -5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.661 -0.679 -4.667 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.824 -2.211 -3.245 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.602 -3.452 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.666 -2.630 -6.035 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.963 -3.115 -4.960 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.900 -5.032 -4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.988 -4.764 -6.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.492 -6.507 -5.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.373 -5.190 -6.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.287 -5.450 -4.557 1.00 0.00 H new ATOM 585 N PRO A 41 8.407 -0.084 -1.214 1.00 0.00 N ATOM 586 CA PRO A 41 8.775 1.026 -0.327 1.00 0.00 C ATOM 587 C PRO A 41 10.173 1.560 -0.629 1.00 0.00 C ATOM 588 O PRO A 41 10.379 2.771 -0.720 1.00 0.00 O ATOM 589 CB PRO A 41 8.727 0.393 1.065 1.00 0.00 C ATOM 590 CG PRO A 41 7.767 -0.736 0.932 1.00 0.00 C ATOM 591 CD PRO A 41 7.929 -1.257 -0.465 1.00 0.00 C ATOM 0 HA PRO A 41 8.112 1.884 -0.440 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.711 0.042 1.375 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.394 1.110 1.815 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.977 -1.515 1.665 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.745 -0.401 1.107 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.644 -2.079 -0.507 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.987 -1.633 -0.865 1.00 0.00 H new ATOM 599 N GLN A 42 11.125 0.636 -0.776 1.00 0.00 N ATOM 600 CA GLN A 42 12.492 0.959 -1.188 1.00 0.00 C ATOM 601 C GLN A 42 13.184 1.910 -0.212 1.00 0.00 C ATOM 602 O GLN A 42 14.065 2.678 -0.603 1.00 0.00 O ATOM 603 CB GLN A 42 12.493 1.564 -2.591 1.00 0.00 C ATOM 604 CG GLN A 42 12.408 0.531 -3.698 1.00 0.00 C ATOM 605 CD GLN A 42 13.700 0.410 -4.473 1.00 0.00 C ATOM 606 OE1 GLN A 42 14.690 -0.130 -3.977 1.00 0.00 O ATOM 607 NE2 GLN A 42 13.702 0.921 -5.691 1.00 0.00 N ATOM 0 H GLN A 42 10.969 -0.359 -0.612 1.00 0.00 H new ATOM 0 HA GLN A 42 13.054 0.025 -1.190 1.00 0.00 H new ATOM 0 HB2 GLN A 42 11.652 2.251 -2.682 1.00 0.00 H new ATOM 0 HB3 GLN A 42 13.401 2.152 -2.723 1.00 0.00 H new ATOM 0 HG2 GLN A 42 12.153 -0.438 -3.268 1.00 0.00 H new ATOM 0 HG3 GLN A 42 11.602 0.799 -4.381 1.00 0.00 H new ATOM 0 HE21 GLN A 42 12.859 1.359 -6.062 1.00 0.00 H new ATOM 0 HE22 GLN A 42 14.547 0.877 -6.261 1.00 0.00 H new ATOM 616 N VAL A 43 12.791 1.852 1.050 1.00 0.00 N ATOM 617 CA VAL A 43 13.408 2.675 2.082 1.00 0.00 C ATOM 618 C VAL A 43 14.105 1.787 3.108 1.00 0.00 C ATOM 619 O VAL A 43 13.511 0.840 3.626 1.00 0.00 O ATOM 620 CB VAL A 43 12.371 3.596 2.776 1.00 0.00 C ATOM 621 CG1 VAL A 43 11.143 2.812 3.228 1.00 0.00 C ATOM 622 CG2 VAL A 43 12.998 4.339 3.947 1.00 0.00 C ATOM 0 H VAL A 43 12.046 1.242 1.387 1.00 0.00 H new ATOM 0 HA VAL A 43 14.146 3.318 1.603 1.00 0.00 H new ATOM 0 HB VAL A 43 12.044 4.332 2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.437 3.488 3.710 1.00 0.00 H new ATOM 0 HG12 VAL A 43 10.669 2.348 2.363 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.445 2.039 3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.249 4.978 4.416 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.370 3.620 4.677 1.00 0.00 H new ATOM 0 HG23 VAL A 43 13.825 4.952 3.588 1.00 0.00 H new ATOM 632 N THR A 44 15.368 2.072 3.377 1.00 0.00 N ATOM 633 CA THR A 44 16.150 1.250 4.280 1.00 0.00 C ATOM 634 C THR A 44 16.803 2.092 5.371 1.00 0.00 C ATOM 635 O THR A 44 17.582 3.003 5.086 1.00 0.00 O ATOM 636 CB THR A 44 17.246 0.483 3.518 1.00 0.00 C ATOM 637 OG1 THR A 44 17.668 1.237 2.371 1.00 0.00 O ATOM 638 CG2 THR A 44 16.745 -0.884 3.080 1.00 0.00 C ATOM 0 H THR A 44 15.872 2.866 2.982 1.00 0.00 H new ATOM 0 HA THR A 44 15.463 0.540 4.740 1.00 0.00 H new ATOM 0 HB THR A 44 18.093 0.342 4.189 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.366 0.743 1.893 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.537 -1.407 2.544 1.00 0.00 H new ATOM 0 HG22 THR A 44 16.456 -1.464 3.957 1.00 0.00 H new ATOM 0 HG23 THR A 44 15.882 -0.763 2.425 1.00 0.00 H new ATOM 646 N ARG A 45 16.472 1.794 6.617 1.00 0.00 N ATOM 647 CA ARG A 45 17.122 2.436 7.750 1.00 0.00 C ATOM 648 C ARG A 45 18.435 1.726 8.047 1.00 0.00 C ATOM 649 O ARG A 45 18.450 0.687 8.706 1.00 0.00 O ATOM 650 CB ARG A 45 16.211 2.398 8.979 1.00 0.00 C ATOM 651 CG ARG A 45 16.243 3.673 9.807 1.00 0.00 C ATOM 652 CD ARG A 45 15.654 3.453 11.192 1.00 0.00 C ATOM 653 NE ARG A 45 16.677 3.477 12.235 1.00 0.00 N ATOM 654 CZ ARG A 45 16.426 3.340 13.536 1.00 0.00 C ATOM 655 NH1 ARG A 45 15.180 3.179 13.963 1.00 0.00 N ATOM 656 NH2 ARG A 45 17.425 3.361 14.408 1.00 0.00 N ATOM 0 H ARG A 45 15.757 1.112 6.870 1.00 0.00 H new ATOM 0 HA ARG A 45 17.322 3.479 7.504 1.00 0.00 H new ATOM 0 HB2 ARG A 45 15.187 2.212 8.655 1.00 0.00 H new ATOM 0 HB3 ARG A 45 16.503 1.559 9.610 1.00 0.00 H new ATOM 0 HG2 ARG A 45 17.271 4.023 9.899 1.00 0.00 H new ATOM 0 HG3 ARG A 45 15.685 4.456 9.293 1.00 0.00 H new ATOM 0 HD2 ARG A 45 14.911 4.224 11.396 1.00 0.00 H new ATOM 0 HD3 ARG A 45 15.134 2.495 11.216 1.00 0.00 H new ATOM 0 HE ARG A 45 17.647 3.607 11.948 1.00 0.00 H new ATOM 0 HH11 ARG A 45 14.410 3.160 13.294 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.992 3.074 14.960 1.00 0.00 H new ATOM 0 HH21 ARG A 45 18.384 3.482 14.082 1.00 0.00 H new ATOM 0 HH22 ARG A 45 17.234 3.256 15.405 1.00 0.00 H new ATOM 670 N GLY A 46 19.532 2.282 7.548 1.00 0.00 N ATOM 671 CA GLY A 46 20.826 1.629 7.663 1.00 0.00 C ATOM 672 C GLY A 46 21.482 1.839 9.013 1.00 0.00 C ATOM 673 O GLY A 46 22.664 2.177 9.089 1.00 0.00 O ATOM 0 H GLY A 46 19.550 3.179 7.063 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.703 0.560 7.488 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.487 2.006 6.882 1.00 0.00 H new ATOM 677 N ASP A 47 20.720 1.640 10.078 1.00 0.00 N ATOM 678 CA ASP A 47 21.229 1.771 11.433 1.00 0.00 C ATOM 679 C ASP A 47 20.324 1.016 12.391 1.00 0.00 C ATOM 680 O ASP A 47 19.156 0.761 12.026 1.00 0.00 O ATOM 681 CB ASP A 47 21.340 3.248 11.840 1.00 0.00 C ATOM 682 CG ASP A 47 20.085 3.788 12.497 1.00 0.00 C ATOM 683 OD1 ASP A 47 19.161 4.200 11.769 1.00 0.00 O ATOM 684 OD2 ASP A 47 20.020 3.832 13.746 1.00 0.00 O ATOM 0 H ASP A 47 19.734 1.384 10.027 1.00 0.00 H new ATOM 0 HA ASP A 47 22.230 1.342 11.475 1.00 0.00 H new ATOM 0 HB2 ASP A 47 22.179 3.366 12.525 1.00 0.00 H new ATOM 0 HB3 ASP A 47 21.564 3.845 10.956 1.00 0.00 H new TER 689 ASP A 47