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+ 170:sc= 0 (180deg=-0.164) USER MOD Single : A 2 GLN : amide:sc= -0.234 K(o=-0.23,f=-1.5!) USER MOD Single : A 4 SER OG : rot 51:sc= 0.478 USER MOD Single : A 6 LYS NZ :NH3+ -104:sc= 0.914 (180deg=-1.74) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.135 X(o=-0.13,f=-0.018) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0.0798 K(o=0.08,f=-1.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.159 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= 0.982 K(o=0.98,f=0) USER MOD Single : A 30 SER OG : rot 72:sc= 0.231 USER MOD Single : A 33 THR OG1 : rot 85:sc= 1.22 USER MOD Single : A 35 TYR OH : rot -64:sc= 0.00111 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.144 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 -71:sc= 0.166 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.983 -6.549 0.328 1.00 0.00 N ATOM 2 CA ASP A 1 -10.538 -6.728 0.057 1.00 0.00 C ATOM 3 C ASP A 1 -10.209 -6.371 -1.389 1.00 0.00 C ATOM 4 O ASP A 1 -9.814 -5.239 -1.667 1.00 0.00 O ATOM 5 CB ASP A 1 -10.087 -8.165 0.356 1.00 0.00 C ATOM 6 CG ASP A 1 -11.181 -9.190 0.139 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.637 -9.344 -1.014 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.592 -9.840 1.116 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.215 -6.954 1.257 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.214 -5.535 0.325 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.537 -7.032 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.996 -6.053 0.720 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.236 -8.411 -0.279 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.742 -8.224 1.388 1.00 0.00 H new ATOM 15 N GLN A 2 -10.392 -7.334 -2.302 1.00 0.00 N ATOM 16 CA GLN A 2 -10.030 -7.170 -3.712 1.00 0.00 C ATOM 17 C GLN A 2 -8.537 -6.874 -3.838 1.00 0.00 C ATOM 18 O GLN A 2 -8.121 -5.718 -3.958 1.00 0.00 O ATOM 19 CB GLN A 2 -10.863 -6.062 -4.372 1.00 0.00 C ATOM 20 CG GLN A 2 -12.001 -6.591 -5.236 1.00 0.00 C ATOM 21 CD GLN A 2 -13.368 -6.137 -4.759 1.00 0.00 C ATOM 22 OE1 GLN A 2 -13.503 -5.106 -4.104 1.00 0.00 O ATOM 23 NE2 GLN A 2 -14.395 -6.904 -5.091 1.00 0.00 N ATOM 0 H GLN A 2 -10.794 -8.245 -2.083 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.248 -8.102 -4.234 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.276 -5.417 -3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.209 -5.443 -4.986 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -11.853 -6.261 -6.264 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.968 -7.680 -5.243 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -14.243 -7.753 -5.636 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -15.339 -6.646 -4.802 1.00 0.00 H new ATOM 32 N GLU A 3 -7.742 -7.938 -3.819 1.00 0.00 N ATOM 33 CA GLU A 3 -6.299 -7.837 -3.763 1.00 0.00 C ATOM 34 C GLU A 3 -5.719 -7.292 -5.069 1.00 0.00 C ATOM 35 O GLU A 3 -5.543 -8.029 -6.042 1.00 0.00 O ATOM 36 CB GLU A 3 -5.730 -9.220 -3.444 1.00 0.00 C ATOM 37 CG GLU A 3 -4.261 -9.371 -3.770 1.00 0.00 C ATOM 38 CD GLU A 3 -3.378 -8.659 -2.770 1.00 0.00 C ATOM 39 OE1 GLU A 3 -3.683 -8.724 -1.561 1.00 0.00 O ATOM 40 OE2 GLU A 3 -2.385 -8.028 -3.179 1.00 0.00 O ATOM 0 H GLU A 3 -8.088 -8.897 -3.842 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.018 -7.131 -2.981 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.880 -9.428 -2.384 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.294 -9.970 -3.999 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.002 -10.430 -3.792 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.069 -8.976 -4.768 1.00 0.00 H new ATOM 47 N SER A 4 -5.453 -5.988 -5.089 1.00 0.00 N ATOM 48 CA SER A 4 -4.805 -5.358 -6.226 1.00 0.00 C ATOM 49 C SER A 4 -4.355 -3.936 -5.901 1.00 0.00 C ATOM 50 O SER A 4 -5.176 -3.022 -5.774 1.00 0.00 O ATOM 51 CB SER A 4 -5.742 -5.334 -7.439 1.00 0.00 C ATOM 52 OG SER A 4 -5.419 -6.364 -8.357 1.00 0.00 O ATOM 0 H SER A 4 -5.679 -5.350 -4.326 1.00 0.00 H new ATOM 0 HA SER A 4 -3.922 -5.952 -6.463 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.774 -5.450 -7.107 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.673 -4.366 -7.936 1.00 0.00 H new ATOM 0 HG SER A 4 -5.360 -7.219 -7.882 1.00 0.00 H new ATOM 58 N CYS A 5 -3.054 -3.751 -5.754 1.00 0.00 N ATOM 59 CA CYS A 5 -2.483 -2.415 -5.691 1.00 0.00 C ATOM 60 C CYS A 5 -1.956 -2.040 -7.072 1.00 0.00 C ATOM 61 O CYS A 5 -1.801 -2.910 -7.928 1.00 0.00 O ATOM 62 CB CYS A 5 -1.371 -2.343 -4.637 1.00 0.00 C ATOM 63 SG CYS A 5 -1.975 -2.532 -2.924 1.00 0.00 S ATOM 0 H CYS A 5 -2.374 -4.507 -5.676 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.254 -1.704 -5.394 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.636 -3.121 -4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.856 -1.387 -4.729 1.00 0.00 H new ATOM 68 N LYS A 6 -1.720 -0.759 -7.309 1.00 0.00 N ATOM 69 CA LYS A 6 -1.217 -0.315 -8.606 1.00 0.00 C ATOM 70 C LYS A 6 -0.309 0.901 -8.449 1.00 0.00 C ATOM 71 O LYS A 6 0.844 0.771 -8.041 1.00 0.00 O ATOM 72 CB LYS A 6 -2.380 0.003 -9.553 1.00 0.00 C ATOM 73 CG LYS A 6 -2.835 -1.186 -10.390 1.00 0.00 C ATOM 74 CD LYS A 6 -2.201 -1.177 -11.773 1.00 0.00 C ATOM 75 CE LYS A 6 -0.857 -1.893 -11.786 1.00 0.00 C ATOM 76 NZ LYS A 6 -0.950 -3.283 -11.265 1.00 0.00 N ATOM 0 H LYS A 6 -1.866 -0.012 -6.630 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.629 -1.125 -9.038 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.224 0.367 -8.967 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.082 0.812 -10.220 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.576 -2.112 -9.877 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.921 -1.168 -10.487 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.874 -1.656 -12.484 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.067 -0.147 -12.104 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.470 -1.915 -12.805 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.143 -1.330 -11.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.562 -3.319 -10.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.946 -3.582 -11.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.407 -3.922 -11.881 1.00 0.00 H new ATOM 90 N GLY A 7 -0.844 2.083 -8.735 1.00 0.00 N ATOM 91 CA GLY A 7 -0.055 3.295 -8.666 1.00 0.00 C ATOM 92 C GLY A 7 -0.240 3.991 -7.344 1.00 0.00 C ATOM 93 O GLY A 7 0.291 5.076 -7.114 1.00 0.00 O ATOM 0 H GLY A 7 -1.815 2.222 -9.015 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.999 3.055 -8.809 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.342 3.965 -9.476 1.00 0.00 H new ATOM 97 N ARG A 8 -0.988 3.342 -6.464 1.00 0.00 N ATOM 98 CA ARG A 8 -1.261 3.870 -5.148 1.00 0.00 C ATOM 99 C ARG A 8 -0.067 3.612 -4.257 1.00 0.00 C ATOM 100 O ARG A 8 -0.082 2.757 -3.383 1.00 0.00 O ATOM 101 CB ARG A 8 -2.543 3.275 -4.537 1.00 0.00 C ATOM 102 CG ARG A 8 -2.901 1.874 -5.012 1.00 0.00 C ATOM 103 CD ARG A 8 -4.230 1.424 -4.412 1.00 0.00 C ATOM 104 NE ARG A 8 -4.818 0.288 -5.128 1.00 0.00 N ATOM 105 CZ ARG A 8 -5.588 0.401 -6.215 1.00 0.00 C ATOM 106 NH1 ARG A 8 -5.879 1.598 -6.711 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.076 -0.686 -6.798 1.00 0.00 N ATOM 0 H ARG A 8 -1.419 2.436 -6.648 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.431 4.943 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.434 3.256 -3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.376 3.941 -4.762 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.964 1.859 -6.100 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.113 1.176 -4.728 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.079 1.151 -3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.931 2.259 -4.425 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.627 -0.649 -4.774 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.514 2.438 -6.262 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.467 1.677 -7.541 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.864 -1.608 -6.417 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.664 -0.600 -7.627 1.00 0.00 H new ATOM 121 N CYS A 9 1.010 4.274 -4.595 1.00 0.00 N ATOM 122 CA CYS A 9 2.158 4.376 -3.703 1.00 0.00 C ATOM 123 C CYS A 9 2.875 5.707 -3.896 1.00 0.00 C ATOM 124 O CYS A 9 3.976 5.913 -3.391 1.00 0.00 O ATOM 125 CB CYS A 9 3.123 3.210 -3.911 1.00 0.00 C ATOM 126 SG CYS A 9 3.624 2.395 -2.359 1.00 0.00 S ATOM 0 H CYS A 9 1.125 4.757 -5.486 1.00 0.00 H new ATOM 0 HA CYS A 9 1.790 4.329 -2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.655 2.474 -4.564 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.013 3.573 -4.425 1.00 0.00 H new ATOM 131 N THR A 10 2.238 6.608 -4.636 1.00 0.00 N ATOM 132 CA THR A 10 2.784 7.938 -4.863 1.00 0.00 C ATOM 133 C THR A 10 1.663 8.970 -4.955 1.00 0.00 C ATOM 134 O THR A 10 1.887 10.127 -5.316 1.00 0.00 O ATOM 135 CB THR A 10 3.620 7.979 -6.156 1.00 0.00 C ATOM 136 OG1 THR A 10 3.204 6.932 -7.044 1.00 0.00 O ATOM 137 CG2 THR A 10 5.101 7.830 -5.848 1.00 0.00 C ATOM 0 H THR A 10 1.340 6.439 -5.090 1.00 0.00 H new ATOM 0 HA THR A 10 3.428 8.178 -4.017 1.00 0.00 H new ATOM 0 HB THR A 10 3.460 8.945 -6.634 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.739 6.967 -7.864 1.00 0.00 H new ATOM 0 HG21 THR A 10 5.671 7.862 -6.777 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.421 8.644 -5.198 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.275 6.877 -5.348 1.00 0.00 H new ATOM 145 N GLU A 11 0.454 8.548 -4.619 1.00 0.00 N ATOM 146 CA GLU A 11 -0.714 9.411 -4.750 1.00 0.00 C ATOM 147 C GLU A 11 -1.162 9.921 -3.390 1.00 0.00 C ATOM 148 O GLU A 11 -1.732 11.007 -3.284 1.00 0.00 O ATOM 149 CB GLU A 11 -1.873 8.672 -5.430 1.00 0.00 C ATOM 150 CG GLU A 11 -1.438 7.546 -6.352 1.00 0.00 C ATOM 151 CD GLU A 11 -1.800 7.798 -7.803 1.00 0.00 C ATOM 152 OE1 GLU A 11 -1.295 8.785 -8.384 1.00 0.00 O ATOM 153 OE2 GLU A 11 -2.583 7.008 -8.373 1.00 0.00 O ATOM 0 H GLU A 11 0.254 7.617 -4.254 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.427 10.259 -5.372 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.530 8.264 -4.662 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.460 9.390 -6.003 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.359 7.412 -6.270 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.901 6.615 -6.024 1.00 0.00 H new ATOM 160 N GLY A 12 -0.878 9.150 -2.356 1.00 0.00 N ATOM 161 CA GLY A 12 -1.383 9.457 -1.039 1.00 0.00 C ATOM 162 C GLY A 12 -2.253 8.332 -0.543 1.00 0.00 C ATOM 163 O GLY A 12 -2.945 7.687 -1.337 1.00 0.00 O ATOM 0 H GLY A 12 -0.302 8.310 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.553 9.616 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.955 10.384 -1.067 1.00 0.00 H new ATOM 167 N PHE A 13 -2.223 8.075 0.754 1.00 0.00 N ATOM 168 CA PHE A 13 -2.941 6.941 1.293 1.00 0.00 C ATOM 169 C PHE A 13 -4.438 7.171 1.222 1.00 0.00 C ATOM 170 O PHE A 13 -5.000 7.971 1.974 1.00 0.00 O ATOM 171 CB PHE A 13 -2.523 6.648 2.736 1.00 0.00 C ATOM 172 CG PHE A 13 -2.827 5.238 3.157 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.089 4.895 3.609 1.00 0.00 C ATOM 174 CD2 PHE A 13 -1.858 4.255 3.085 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.377 3.600 3.987 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.143 2.954 3.457 1.00 0.00 C ATOM 177 CZ PHE A 13 -3.403 2.627 3.909 1.00 0.00 C ATOM 0 H PHE A 13 -1.715 8.630 1.443 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.687 6.074 0.683 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.454 6.832 2.844 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.035 7.340 3.405 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.858 5.651 3.667 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.868 4.506 2.734 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.365 3.348 4.344 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.378 2.194 3.393 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.627 1.612 4.201 1.00 0.00 H new ATOM 187 N ASN A 14 -5.077 6.462 0.310 1.00 0.00 N ATOM 188 CA ASN A 14 -6.519 6.489 0.209 1.00 0.00 C ATOM 189 C ASN A 14 -7.109 5.497 1.182 1.00 0.00 C ATOM 190 O ASN A 14 -7.191 4.311 0.888 1.00 0.00 O ATOM 191 CB ASN A 14 -6.989 6.144 -1.203 1.00 0.00 C ATOM 192 CG ASN A 14 -7.783 7.264 -1.847 1.00 0.00 C ATOM 193 OD1 ASN A 14 -7.550 7.620 -3.002 1.00 0.00 O ATOM 194 ND2 ASN A 14 -8.737 7.817 -1.112 1.00 0.00 N ATOM 0 H ASN A 14 -4.616 5.860 -0.372 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.854 7.499 0.444 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.123 5.915 -1.824 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.602 5.244 -1.167 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.310 8.566 -1.500 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.898 7.493 -0.158 1.00 0.00 H new ATOM 201 N VAL A 15 -7.524 5.986 2.336 1.00 0.00 N ATOM 202 CA VAL A 15 -8.147 5.143 3.346 1.00 0.00 C ATOM 203 C VAL A 15 -9.642 5.069 3.070 1.00 0.00 C ATOM 204 O VAL A 15 -10.458 4.899 3.973 1.00 0.00 O ATOM 205 CB VAL A 15 -7.912 5.666 4.788 1.00 0.00 C ATOM 206 CG1 VAL A 15 -7.507 4.525 5.712 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.861 6.769 4.824 1.00 0.00 C ATOM 0 H VAL A 15 -7.441 6.968 2.600 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.689 4.156 3.285 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.853 6.090 5.138 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.347 4.911 6.719 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.298 3.775 5.733 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.586 4.071 5.347 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.725 7.109 5.851 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.916 6.384 4.441 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.189 7.605 4.206 1.00 0.00 H new ATOM 217 N ASP A 16 -9.981 5.204 1.795 1.00 0.00 N ATOM 218 CA ASP A 16 -11.366 5.258 1.360 1.00 0.00 C ATOM 219 C ASP A 16 -11.572 4.390 0.127 1.00 0.00 C ATOM 220 O ASP A 16 -12.536 4.566 -0.621 1.00 0.00 O ATOM 221 CB ASP A 16 -11.757 6.704 1.047 1.00 0.00 C ATOM 222 CG ASP A 16 -12.999 7.156 1.784 1.00 0.00 C ATOM 223 OD1 ASP A 16 -13.626 6.331 2.488 1.00 0.00 O ATOM 224 OD2 ASP A 16 -13.356 8.346 1.662 1.00 0.00 O ATOM 0 H ASP A 16 -9.304 5.279 1.036 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.998 4.879 2.163 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.928 7.362 1.306 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -11.921 6.806 -0.026 1.00 0.00 H new ATOM 229 N LYS A 17 -10.653 3.464 -0.092 1.00 0.00 N ATOM 230 CA LYS A 17 -10.737 2.563 -1.230 1.00 0.00 C ATOM 231 C LYS A 17 -11.032 1.139 -0.767 1.00 0.00 C ATOM 232 O LYS A 17 -11.264 0.897 0.420 1.00 0.00 O ATOM 233 CB LYS A 17 -9.439 2.606 -2.047 1.00 0.00 C ATOM 234 CG LYS A 17 -9.578 3.352 -3.367 1.00 0.00 C ATOM 235 CD LYS A 17 -10.598 2.685 -4.277 1.00 0.00 C ATOM 236 CE LYS A 17 -11.921 3.435 -4.284 1.00 0.00 C ATOM 237 NZ LYS A 17 -12.394 3.724 -5.661 1.00 0.00 N ATOM 0 H LYS A 17 -9.839 3.316 0.504 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.557 2.892 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.659 3.080 -1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.111 1.586 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.878 4.382 -3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.611 3.390 -3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.203 2.635 -5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.763 1.659 -3.948 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.673 2.846 -3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.809 4.371 -3.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.298 4.236 -5.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.689 4.308 -6.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.526 2.831 -6.177 1.00 0.00 H new ATOM 251 N LYS A 18 -11.054 0.205 -1.707 1.00 0.00 N ATOM 252 CA LYS A 18 -11.279 -1.195 -1.383 1.00 0.00 C ATOM 253 C LYS A 18 -9.989 -1.815 -0.873 1.00 0.00 C ATOM 254 O LYS A 18 -9.918 -2.300 0.259 1.00 0.00 O ATOM 255 CB LYS A 18 -11.788 -1.953 -2.612 1.00 0.00 C ATOM 256 CG LYS A 18 -13.299 -2.132 -2.649 1.00 0.00 C ATOM 257 CD LYS A 18 -14.018 -1.102 -1.790 1.00 0.00 C ATOM 258 CE LYS A 18 -15.274 -0.588 -2.472 1.00 0.00 C ATOM 259 NZ LYS A 18 -16.446 -1.470 -2.220 1.00 0.00 N ATOM 0 H LYS A 18 -10.919 0.392 -2.700 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.038 -1.262 -0.603 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.474 -1.421 -3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.316 -2.935 -2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.648 -2.052 -3.679 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.554 -3.134 -2.303 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.280 -1.546 -0.830 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.348 -0.268 -1.583 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -15.494 0.418 -2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -15.100 -0.515 -3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.282 -1.083 -2.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.247 -2.424 -2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.629 -1.520 -1.198 1.00 0.00 H new ATOM 273 N CYS A 19 -8.975 -1.797 -1.718 1.00 0.00 N ATOM 274 CA CYS A 19 -7.643 -2.194 -1.322 1.00 0.00 C ATOM 275 C CYS A 19 -6.820 -0.942 -1.052 1.00 0.00 C ATOM 276 O CYS A 19 -6.908 0.036 -1.798 1.00 0.00 O ATOM 277 CB CYS A 19 -6.988 -3.045 -2.414 1.00 0.00 C ATOM 278 SG CYS A 19 -5.181 -3.197 -2.268 1.00 0.00 S ATOM 0 H CYS A 19 -9.054 -1.508 -2.693 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.695 -2.799 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.427 -4.042 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.226 -2.613 -3.386 1.00 0.00 H new ATOM 283 N GLN A 20 -6.021 -0.973 0.001 1.00 0.00 N ATOM 284 CA GLN A 20 -5.271 0.199 0.414 1.00 0.00 C ATOM 285 C GLN A 20 -3.797 0.010 0.119 1.00 0.00 C ATOM 286 O GLN A 20 -3.234 -1.054 0.369 1.00 0.00 O ATOM 287 CB GLN A 20 -5.466 0.475 1.908 1.00 0.00 C ATOM 288 CG GLN A 20 -6.468 1.577 2.217 1.00 0.00 C ATOM 289 CD GLN A 20 -7.896 1.201 1.860 1.00 0.00 C ATOM 290 OE1 GLN A 20 -8.630 1.994 1.277 1.00 0.00 O ATOM 291 NE2 GLN A 20 -8.301 -0.009 2.212 1.00 0.00 N ATOM 0 H GLN A 20 -5.876 -1.797 0.585 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.645 1.054 -0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.793 -0.444 2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.504 0.743 2.344 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.417 1.819 3.279 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.188 2.478 1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.662 -0.640 2.695 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.252 -0.310 2.000 1.00 0.00 H new ATOM 300 N CYS A 21 -3.183 1.039 -0.432 1.00 0.00 N ATOM 301 CA CYS A 21 -1.755 1.033 -0.671 1.00 0.00 C ATOM 302 C CYS A 21 -1.237 2.456 -0.745 1.00 0.00 C ATOM 303 O CYS A 21 -1.770 3.274 -1.491 1.00 0.00 O ATOM 304 CB CYS A 21 -1.435 0.309 -1.987 1.00 0.00 C ATOM 305 SG CYS A 21 -0.749 -1.368 -1.797 1.00 0.00 S ATOM 0 H CYS A 21 -3.655 1.895 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.270 0.509 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.347 0.247 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.726 0.913 -2.553 1.00 0.00 H new ATOM 310 N ASP A 22 -0.288 2.772 0.117 1.00 0.00 N ATOM 311 CA ASP A 22 0.594 3.914 -0.072 1.00 0.00 C ATOM 312 C ASP A 22 1.875 3.660 0.700 1.00 0.00 C ATOM 313 O ASP A 22 2.078 2.556 1.206 1.00 0.00 O ATOM 314 CB ASP A 22 -0.052 5.231 0.356 1.00 0.00 C ATOM 315 CG ASP A 22 0.552 6.421 -0.372 1.00 0.00 C ATOM 316 OD1 ASP A 22 0.229 6.633 -1.564 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.363 7.139 0.247 1.00 0.00 O ATOM 0 H ASP A 22 -0.105 2.244 0.970 1.00 0.00 H new ATOM 0 HA ASP A 22 0.808 4.019 -1.136 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.123 5.191 0.159 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.070 5.363 1.431 1.00 0.00 H new ATOM 322 N GLU A 23 2.714 4.676 0.837 1.00 0.00 N ATOM 323 CA GLU A 23 3.905 4.562 1.668 1.00 0.00 C ATOM 324 C GLU A 23 3.511 4.478 3.147 1.00 0.00 C ATOM 325 O GLU A 23 4.314 4.100 4.000 1.00 0.00 O ATOM 326 CB GLU A 23 4.856 5.741 1.416 1.00 0.00 C ATOM 327 CG GLU A 23 4.378 7.066 1.991 1.00 0.00 C ATOM 328 CD GLU A 23 5.498 7.849 2.644 1.00 0.00 C ATOM 329 OE1 GLU A 23 6.329 7.236 3.348 1.00 0.00 O ATOM 330 OE2 GLU A 23 5.553 9.080 2.462 1.00 0.00 O ATOM 0 H GLU A 23 2.594 5.583 0.387 1.00 0.00 H new ATOM 0 HA GLU A 23 4.432 3.646 1.401 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.831 5.504 1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.998 5.855 0.341 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.935 7.665 1.196 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.593 6.879 2.724 1.00 0.00 H new ATOM 337 N LEU A 24 2.257 4.819 3.434 1.00 0.00 N ATOM 338 CA LEU A 24 1.729 4.777 4.797 1.00 0.00 C ATOM 339 C LEU A 24 0.990 3.463 5.065 1.00 0.00 C ATOM 340 O LEU A 24 0.276 3.342 6.062 1.00 0.00 O ATOM 341 CB LEU A 24 0.780 5.955 5.031 1.00 0.00 C ATOM 342 CG LEU A 24 1.461 7.299 5.293 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.990 8.343 4.293 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.195 7.760 6.718 1.00 0.00 C ATOM 0 H LEU A 24 1.582 5.130 2.735 1.00 0.00 H new ATOM 0 HA LEU A 24 2.572 4.845 5.484 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.133 6.058 4.160 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.138 5.720 5.880 1.00 0.00 H new ATOM 0 HG LEU A 24 2.536 7.171 5.168 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.486 9.292 4.497 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.234 8.015 3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.089 8.471 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.687 8.718 6.888 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.121 7.871 6.870 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.586 7.022 7.418 1.00 0.00 H new ATOM 356 N CYS A 25 1.151 2.491 4.167 1.00 0.00 N ATOM 357 CA CYS A 25 0.520 1.180 4.318 1.00 0.00 C ATOM 358 C CYS A 25 0.869 0.548 5.663 1.00 0.00 C ATOM 359 O CYS A 25 0.010 -0.037 6.323 1.00 0.00 O ATOM 360 CB CYS A 25 0.931 0.257 3.161 1.00 0.00 C ATOM 361 SG CYS A 25 1.803 -1.266 3.663 1.00 0.00 S ATOM 0 H CYS A 25 1.716 2.588 3.323 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.561 1.318 4.289 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.037 -0.021 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.571 0.817 2.479 1.00 0.00 H new ATOM 366 N SER A 26 2.123 0.694 6.076 1.00 0.00 N ATOM 367 CA SER A 26 2.594 0.126 7.330 1.00 0.00 C ATOM 368 C SER A 26 1.965 0.839 8.525 1.00 0.00 C ATOM 369 O SER A 26 1.623 0.211 9.529 1.00 0.00 O ATOM 370 CB SER A 26 4.114 0.239 7.384 1.00 0.00 C ATOM 371 OG SER A 26 4.597 0.869 6.205 1.00 0.00 O ATOM 0 H SER A 26 2.835 1.205 5.555 1.00 0.00 H new ATOM 0 HA SER A 26 2.300 -0.922 7.379 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.413 0.812 8.261 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.557 -0.752 7.484 1.00 0.00 H new ATOM 0 HG SER A 26 5.574 0.939 6.248 1.00 0.00 H new ATOM 377 N TYR A 27 1.796 2.152 8.396 1.00 0.00 N ATOM 378 CA TYR A 27 1.217 2.964 9.458 1.00 0.00 C ATOM 379 C TYR A 27 -0.219 2.531 9.746 1.00 0.00 C ATOM 380 O TYR A 27 -0.596 2.316 10.899 1.00 0.00 O ATOM 381 CB TYR A 27 1.261 4.449 9.066 1.00 0.00 C ATOM 382 CG TYR A 27 0.317 5.326 9.858 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.607 5.685 11.167 1.00 0.00 C ATOM 384 CD2 TYR A 27 -0.867 5.792 9.298 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.257 6.479 11.896 1.00 0.00 C ATOM 386 CE2 TYR A 27 -1.734 6.583 10.022 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.425 6.926 11.319 1.00 0.00 C ATOM 388 OH TYR A 27 -2.298 7.708 12.044 1.00 0.00 O ATOM 0 H TYR A 27 2.054 2.677 7.561 1.00 0.00 H new ATOM 0 HA TYR A 27 1.804 2.821 10.365 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.278 4.818 9.197 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.022 4.541 8.006 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.523 5.338 11.623 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.112 5.530 8.279 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.018 6.748 12.914 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.652 6.932 9.573 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.071 7.938 11.487 1.00 0.00 H new ATOM 398 N TYR A 28 -1.012 2.388 8.692 1.00 0.00 N ATOM 399 CA TYR A 28 -2.412 2.003 8.838 1.00 0.00 C ATOM 400 C TYR A 28 -2.552 0.494 9.004 1.00 0.00 C ATOM 401 O TYR A 28 -3.601 0.008 9.430 1.00 0.00 O ATOM 402 CB TYR A 28 -3.225 2.462 7.624 1.00 0.00 C ATOM 403 CG TYR A 28 -3.640 3.915 7.683 1.00 0.00 C ATOM 404 CD1 TYR A 28 -4.610 4.346 8.578 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.052 4.857 6.847 1.00 0.00 C ATOM 406 CE1 TYR A 28 -4.986 5.675 8.634 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.419 6.188 6.901 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.388 6.592 7.795 1.00 0.00 C ATOM 409 OH TYR A 28 -4.755 7.918 7.859 1.00 0.00 O ATOM 0 H TYR A 28 -0.712 2.532 7.728 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.797 2.490 9.734 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.637 2.298 6.721 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.117 1.842 7.540 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.078 3.632 9.240 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.295 4.543 6.143 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.745 5.994 9.332 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.950 6.908 6.247 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.239 8.432 7.203 1.00 0.00 H new ATOM 419 N GLN A 29 -1.485 -0.233 8.671 1.00 0.00 N ATOM 420 CA GLN A 29 -1.486 -1.692 8.705 1.00 0.00 C ATOM 421 C GLN A 29 -2.613 -2.241 7.839 1.00 0.00 C ATOM 422 O GLN A 29 -3.379 -3.115 8.255 1.00 0.00 O ATOM 423 CB GLN A 29 -1.612 -2.206 10.142 1.00 0.00 C ATOM 424 CG GLN A 29 -0.288 -2.618 10.758 1.00 0.00 C ATOM 425 CD GLN A 29 -0.019 -1.930 12.083 1.00 0.00 C ATOM 426 OE1 GLN A 29 -0.491 -2.370 13.135 1.00 0.00 O ATOM 427 NE2 GLN A 29 0.736 -0.842 12.043 1.00 0.00 N ATOM 0 H GLN A 29 -0.599 0.174 8.371 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.535 -2.044 8.304 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.064 -1.429 10.759 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.291 -3.059 10.156 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.281 -3.698 10.906 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.519 -2.387 10.063 1.00 0.00 H new ATOM 0 HE21 GLN A 29 1.107 -0.511 11.152 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.946 -0.335 12.903 1.00 0.00 H new ATOM 436 N SER A 30 -2.711 -1.712 6.630 1.00 0.00 N ATOM 437 CA SER A 30 -3.766 -2.088 5.709 1.00 0.00 C ATOM 438 C SER A 30 -3.281 -1.943 4.278 1.00 0.00 C ATOM 439 O SER A 30 -3.582 -0.963 3.610 1.00 0.00 O ATOM 440 CB SER A 30 -5.015 -1.221 5.927 1.00 0.00 C ATOM 441 OG SER A 30 -5.362 -1.147 7.300 1.00 0.00 O ATOM 0 H SER A 30 -2.064 -1.014 6.263 1.00 0.00 H new ATOM 0 HA SER A 30 -4.031 -3.129 5.897 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.835 -0.218 5.541 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.850 -1.635 5.361 1.00 0.00 H new ATOM 0 HG SER A 30 -4.706 -0.594 7.774 1.00 0.00 H new ATOM 447 N CYS A 31 -2.488 -2.895 3.831 1.00 0.00 N ATOM 448 CA CYS A 31 -2.047 -2.923 2.448 1.00 0.00 C ATOM 449 C CYS A 31 -2.375 -4.269 1.817 1.00 0.00 C ATOM 450 O CYS A 31 -2.556 -5.260 2.526 1.00 0.00 O ATOM 451 CB CYS A 31 -0.543 -2.659 2.357 1.00 0.00 C ATOM 452 SG CYS A 31 0.306 -2.597 3.969 1.00 0.00 S ATOM 0 H CYS A 31 -2.134 -3.661 4.404 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.573 -2.138 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.085 -3.439 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.382 -1.714 1.838 1.00 0.00 H new ATOM 457 N CYS A 32 -2.471 -4.304 0.493 1.00 0.00 N ATOM 458 CA CYS A 32 -2.662 -5.565 -0.210 1.00 0.00 C ATOM 459 C CYS A 32 -1.380 -6.398 -0.148 1.00 0.00 C ATOM 460 O CYS A 32 -0.289 -5.862 0.069 1.00 0.00 O ATOM 461 CB CYS A 32 -3.086 -5.322 -1.666 1.00 0.00 C ATOM 462 SG CYS A 32 -4.890 -5.171 -1.897 1.00 0.00 S ATOM 0 H CYS A 32 -2.420 -3.482 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.462 -6.119 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.606 -4.412 -2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.718 -6.142 -2.283 1.00 0.00 H new ATOM 467 N THR A 33 -1.518 -7.699 -0.346 1.00 0.00 N ATOM 468 CA THR A 33 -0.411 -8.629 -0.173 1.00 0.00 C ATOM 469 C THR A 33 0.681 -8.419 -1.221 1.00 0.00 C ATOM 470 O THR A 33 1.859 -8.661 -0.952 1.00 0.00 O ATOM 471 CB THR A 33 -0.907 -10.087 -0.222 1.00 0.00 C ATOM 472 OG1 THR A 33 -2.304 -10.139 0.109 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.123 -10.958 0.750 1.00 0.00 C ATOM 0 H THR A 33 -2.394 -8.139 -0.629 1.00 0.00 H new ATOM 0 HA THR A 33 0.020 -8.429 0.808 1.00 0.00 H new ATOM 0 HB THR A 33 -0.755 -10.466 -1.233 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.837 -9.962 -0.694 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.491 -11.983 0.698 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.934 -10.938 0.485 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.251 -10.578 1.764 1.00 0.00 H new ATOM 481 N ASP A 34 0.304 -7.954 -2.408 1.00 0.00 N ATOM 482 CA ASP A 34 1.277 -7.724 -3.471 1.00 0.00 C ATOM 483 C ASP A 34 1.751 -6.276 -3.475 1.00 0.00 C ATOM 484 O ASP A 34 2.056 -5.702 -4.521 1.00 0.00 O ATOM 485 CB ASP A 34 0.694 -8.098 -4.833 1.00 0.00 C ATOM 486 CG ASP A 34 1.372 -9.318 -5.425 1.00 0.00 C ATOM 487 OD1 ASP A 34 2.557 -9.562 -5.110 1.00 0.00 O ATOM 488 OD2 ASP A 34 0.720 -10.050 -6.201 1.00 0.00 O ATOM 0 H ASP A 34 -0.660 -7.731 -2.657 1.00 0.00 H new ATOM 0 HA ASP A 34 2.138 -8.364 -3.278 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.374 -8.291 -4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.801 -7.256 -5.517 1.00 0.00 H new ATOM 493 N TYR A 35 1.815 -5.691 -2.286 1.00 0.00 N ATOM 494 CA TYR A 35 2.263 -4.313 -2.112 1.00 0.00 C ATOM 495 C TYR A 35 3.711 -4.157 -2.572 1.00 0.00 C ATOM 496 O TYR A 35 4.079 -3.158 -3.193 1.00 0.00 O ATOM 497 CB TYR A 35 2.117 -3.904 -0.637 1.00 0.00 C ATOM 498 CG TYR A 35 2.853 -2.637 -0.260 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.371 -1.390 -0.635 1.00 0.00 C ATOM 500 CD2 TYR A 35 4.033 -2.692 0.472 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.042 -0.234 -0.291 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.710 -1.540 0.819 1.00 0.00 C ATOM 503 CZ TYR A 35 4.213 -0.313 0.435 1.00 0.00 C ATOM 504 OH TYR A 35 4.888 0.837 0.773 1.00 0.00 O ATOM 0 H TYR A 35 1.559 -6.156 -1.415 1.00 0.00 H new ATOM 0 HA TYR A 35 1.643 -3.659 -2.724 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.058 -3.774 -0.412 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.478 -4.719 -0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.456 -1.324 -1.205 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.427 -3.651 0.774 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.652 0.728 -0.589 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.625 -1.600 1.389 1.00 0.00 H new ATOM 0 HH TYR A 35 5.197 1.286 -0.041 1.00 0.00 H new ATOM 514 N THR A 36 4.521 -5.163 -2.282 1.00 0.00 N ATOM 515 CA THR A 36 5.926 -5.161 -2.649 1.00 0.00 C ATOM 516 C THR A 36 6.096 -5.301 -4.153 1.00 0.00 C ATOM 517 O THR A 36 7.068 -4.823 -4.722 1.00 0.00 O ATOM 518 CB THR A 36 6.658 -6.306 -1.936 1.00 0.00 C ATOM 519 OG1 THR A 36 5.729 -7.365 -1.672 1.00 0.00 O ATOM 520 CG2 THR A 36 7.274 -5.821 -0.636 1.00 0.00 C ATOM 0 H THR A 36 4.222 -6.003 -1.786 1.00 0.00 H new ATOM 0 HA THR A 36 6.356 -4.208 -2.340 1.00 0.00 H new ATOM 0 HB THR A 36 7.460 -6.670 -2.578 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.191 -8.100 -1.218 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.788 -6.648 -0.146 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.987 -5.024 -0.846 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.490 -5.442 0.019 1.00 0.00 H new ATOM 528 N ALA A 37 5.148 -5.964 -4.787 1.00 0.00 N ATOM 529 CA ALA A 37 5.167 -6.128 -6.229 1.00 0.00 C ATOM 530 C ALA A 37 4.896 -4.800 -6.935 1.00 0.00 C ATOM 531 O ALA A 37 5.598 -4.423 -7.874 1.00 0.00 O ATOM 532 CB ALA A 37 4.136 -7.168 -6.633 1.00 0.00 C ATOM 0 H ALA A 37 4.351 -6.400 -4.324 1.00 0.00 H new ATOM 0 HA ALA A 37 6.158 -6.467 -6.532 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.149 -7.292 -7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.372 -8.119 -6.156 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.146 -6.840 -6.318 1.00 0.00 H new ATOM 538 N GLU A 38 3.887 -4.086 -6.455 1.00 0.00 N ATOM 539 CA GLU A 38 3.451 -2.845 -7.086 1.00 0.00 C ATOM 540 C GLU A 38 4.311 -1.654 -6.666 1.00 0.00 C ATOM 541 O GLU A 38 4.800 -0.905 -7.512 1.00 0.00 O ATOM 542 CB GLU A 38 1.985 -2.581 -6.748 1.00 0.00 C ATOM 543 CG GLU A 38 1.079 -3.770 -7.025 1.00 0.00 C ATOM 544 CD GLU A 38 1.093 -4.190 -8.482 1.00 0.00 C ATOM 545 OE1 GLU A 38 0.915 -3.323 -9.361 1.00 0.00 O ATOM 546 OE2 GLU A 38 1.286 -5.393 -8.757 1.00 0.00 O ATOM 0 H GLU A 38 3.352 -4.346 -5.626 1.00 0.00 H new ATOM 0 HA GLU A 38 3.565 -2.963 -8.164 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.905 -2.310 -5.695 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.635 -1.725 -7.325 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.391 -4.611 -6.406 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.059 -3.520 -6.733 1.00 0.00 H new ATOM 553 N CYS A 39 4.487 -1.470 -5.364 1.00 0.00 N ATOM 554 CA CYS A 39 5.284 -0.355 -4.858 1.00 0.00 C ATOM 555 C CYS A 39 6.765 -0.639 -5.049 1.00 0.00 C ATOM 556 O CYS A 39 7.533 0.242 -5.431 1.00 0.00 O ATOM 557 CB CYS A 39 4.986 -0.107 -3.380 1.00 0.00 C ATOM 558 SG CYS A 39 5.420 1.564 -2.802 1.00 0.00 S ATOM 0 H CYS A 39 4.093 -2.073 -4.642 1.00 0.00 H new ATOM 0 HA CYS A 39 5.018 0.540 -5.421 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.924 -0.277 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.531 -0.839 -2.783 1.00 0.00 H new ATOM 563 N LYS A 40 7.143 -1.883 -4.780 1.00 0.00 N ATOM 564 CA LYS A 40 8.506 -2.360 -4.990 1.00 0.00 C ATOM 565 C LYS A 40 9.537 -1.635 -4.116 1.00 0.00 C ATOM 566 O LYS A 40 10.404 -0.914 -4.620 1.00 0.00 O ATOM 567 CB LYS A 40 8.879 -2.253 -6.469 1.00 0.00 C ATOM 568 CG LYS A 40 10.036 -3.150 -6.877 1.00 0.00 C ATOM 569 CD LYS A 40 9.685 -4.620 -6.720 1.00 0.00 C ATOM 570 CE LYS A 40 10.671 -5.330 -5.807 1.00 0.00 C ATOM 571 NZ LYS A 40 11.651 -6.149 -6.569 1.00 0.00 N ATOM 0 H LYS A 40 6.511 -2.592 -4.409 1.00 0.00 H new ATOM 0 HA LYS A 40 8.528 -3.406 -4.685 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.007 -2.504 -7.073 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.137 -1.218 -6.695 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.306 -2.948 -7.914 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.910 -2.917 -6.269 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.678 -4.714 -6.314 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.681 -5.101 -7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.204 -4.593 -5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.126 -5.970 -5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.304 -6.615 -5.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.145 -6.870 -7.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.191 -5.535 -7.212 1.00 0.00 H new ATOM 585 N PRO A 41 9.467 -1.827 -2.787 1.00 0.00 N ATOM 586 CA PRO A 41 10.508 -1.366 -1.881 1.00 0.00 C ATOM 587 C PRO A 41 11.667 -2.358 -1.845 1.00 0.00 C ATOM 588 O PRO A 41 11.695 -3.314 -2.624 1.00 0.00 O ATOM 589 CB PRO A 41 9.793 -1.314 -0.536 1.00 0.00 C ATOM 590 CG PRO A 41 8.768 -2.392 -0.614 1.00 0.00 C ATOM 591 CD PRO A 41 8.369 -2.499 -2.066 1.00 0.00 C ATOM 0 HA PRO A 41 10.944 -0.410 -2.171 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.486 -1.484 0.288 1.00 0.00 H new ATOM 0 HB3 PRO A 41 9.332 -0.340 -0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.171 -3.338 -0.252 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.906 -2.153 0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.265 -3.539 -2.376 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.412 -2.013 -2.254 1.00 0.00 H new ATOM 599 N GLN A 42 12.614 -2.149 -0.942 1.00 0.00 N ATOM 600 CA GLN A 42 13.776 -3.021 -0.855 1.00 0.00 C ATOM 601 C GLN A 42 14.400 -2.962 0.531 1.00 0.00 C ATOM 602 O GLN A 42 14.529 -1.891 1.123 1.00 0.00 O ATOM 603 CB GLN A 42 14.834 -2.666 -1.912 1.00 0.00 C ATOM 604 CG GLN A 42 14.755 -1.238 -2.428 1.00 0.00 C ATOM 605 CD GLN A 42 15.013 -1.151 -3.918 1.00 0.00 C ATOM 606 OE1 GLN A 42 16.140 -0.920 -4.351 1.00 0.00 O ATOM 607 NE2 GLN A 42 13.970 -1.340 -4.710 1.00 0.00 N ATOM 0 H GLN A 42 12.601 -1.388 -0.263 1.00 0.00 H new ATOM 0 HA GLN A 42 13.426 -4.035 -1.046 1.00 0.00 H new ATOM 0 HB2 GLN A 42 15.824 -2.831 -1.487 1.00 0.00 H new ATOM 0 HB3 GLN A 42 14.731 -3.350 -2.755 1.00 0.00 H new ATOM 0 HG2 GLN A 42 13.769 -0.828 -2.207 1.00 0.00 H new ATOM 0 HG3 GLN A 42 15.482 -0.622 -1.899 1.00 0.00 H new ATOM 0 HE21 GLN A 42 13.052 -1.529 -4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 42 14.084 -1.297 -5.723 1.00 0.00 H new ATOM 616 N VAL A 43 14.760 -4.126 1.041 1.00 0.00 N ATOM 617 CA VAL A 43 15.477 -4.238 2.300 1.00 0.00 C ATOM 618 C VAL A 43 16.784 -4.979 2.052 1.00 0.00 C ATOM 619 O VAL A 43 16.786 -6.010 1.381 1.00 0.00 O ATOM 620 CB VAL A 43 14.647 -4.990 3.365 1.00 0.00 C ATOM 621 CG1 VAL A 43 15.386 -5.044 4.693 1.00 0.00 C ATOM 622 CG2 VAL A 43 13.281 -4.342 3.543 1.00 0.00 C ATOM 0 H VAL A 43 14.564 -5.022 0.594 1.00 0.00 H new ATOM 0 HA VAL A 43 15.670 -3.235 2.681 1.00 0.00 H new ATOM 0 HB VAL A 43 14.501 -6.012 3.014 1.00 0.00 H new ATOM 0 HG11 VAL A 43 14.780 -5.578 5.425 1.00 0.00 H new ATOM 0 HG12 VAL A 43 16.336 -5.562 4.560 1.00 0.00 H new ATOM 0 HG13 VAL A 43 15.572 -4.030 5.047 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.715 -4.888 4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.408 -3.308 3.863 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.741 -4.365 2.596 1.00 0.00 H new ATOM 632 N THR A 44 17.884 -4.444 2.569 1.00 0.00 N ATOM 633 CA THR A 44 19.202 -5.029 2.367 1.00 0.00 C ATOM 634 C THR A 44 19.252 -6.487 2.823 1.00 0.00 C ATOM 635 O THR A 44 19.278 -6.782 4.020 1.00 0.00 O ATOM 636 CB THR A 44 20.260 -4.218 3.125 1.00 0.00 C ATOM 637 OG1 THR A 44 19.636 -3.074 3.730 1.00 0.00 O ATOM 638 CG2 THR A 44 21.371 -3.767 2.188 1.00 0.00 C ATOM 0 H THR A 44 17.887 -3.597 3.137 1.00 0.00 H new ATOM 0 HA THR A 44 19.412 -5.002 1.298 1.00 0.00 H new ATOM 0 HB THR A 44 20.701 -4.849 3.896 1.00 0.00 H new ATOM 0 HG1 THR A 44 19.388 -2.430 3.034 1.00 0.00 H new ATOM 0 HG21 THR A 44 22.109 -3.194 2.749 1.00 0.00 H new ATOM 0 HG22 THR A 44 21.850 -4.640 1.745 1.00 0.00 H new ATOM 0 HG23 THR A 44 20.951 -3.144 1.399 1.00 0.00 H new ATOM 646 N ARG A 45 19.251 -7.395 1.856 1.00 0.00 N ATOM 647 CA ARG A 45 19.266 -8.821 2.138 1.00 0.00 C ATOM 648 C ARG A 45 20.467 -9.476 1.472 1.00 0.00 C ATOM 649 O ARG A 45 20.331 -10.473 0.761 1.00 0.00 O ATOM 650 CB ARG A 45 17.970 -9.470 1.637 1.00 0.00 C ATOM 651 CG ARG A 45 17.164 -10.150 2.731 1.00 0.00 C ATOM 652 CD ARG A 45 16.099 -9.225 3.293 1.00 0.00 C ATOM 653 NE ARG A 45 14.830 -9.917 3.527 1.00 0.00 N ATOM 654 CZ ARG A 45 14.091 -9.770 4.628 1.00 0.00 C ATOM 655 NH1 ARG A 45 14.536 -9.023 5.631 1.00 0.00 N ATOM 656 NH2 ARG A 45 12.923 -10.395 4.733 1.00 0.00 N ATOM 0 H ARG A 45 19.240 -7.165 0.862 1.00 0.00 H new ATOM 0 HA ARG A 45 19.340 -8.964 3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 45 17.352 -8.707 1.163 1.00 0.00 H new ATOM 0 HB3 ARG A 45 18.215 -10.204 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 45 16.694 -11.049 2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 45 17.831 -10.468 3.532 1.00 0.00 H new ATOM 0 HD2 ARG A 45 16.453 -8.793 4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 45 15.937 -8.398 2.602 1.00 0.00 H new ATOM 0 HE ARG A 45 14.490 -10.551 2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.443 -8.561 5.560 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.971 -8.911 6.473 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.591 -10.987 3.972 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.358 -10.282 5.575 1.00 0.00 H new ATOM 670 N GLY A 46 21.642 -8.898 1.679 1.00 0.00 N ATOM 671 CA GLY A 46 22.843 -9.453 1.087 1.00 0.00 C ATOM 672 C GLY A 46 24.052 -8.562 1.283 1.00 0.00 C ATOM 673 O GLY A 46 24.881 -8.424 0.382 1.00 0.00 O ATOM 0 H GLY A 46 21.785 -8.060 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.042 -10.431 1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.680 -9.609 0.021 1.00 0.00 H new ATOM 677 N ASP A 47 24.149 -7.950 2.454 1.00 0.00 N ATOM 678 CA ASP A 47 25.287 -7.103 2.787 1.00 0.00 C ATOM 679 C ASP A 47 25.374 -6.938 4.292 1.00 0.00 C ATOM 680 O ASP A 47 26.393 -7.342 4.878 1.00 0.00 O ATOM 681 CB ASP A 47 25.170 -5.728 2.119 1.00 0.00 C ATOM 682 CG ASP A 47 26.450 -4.915 2.221 1.00 0.00 C ATOM 683 OD1 ASP A 47 27.545 -5.513 2.281 1.00 0.00 O ATOM 684 OD2 ASP A 47 26.366 -3.668 2.229 1.00 0.00 O ATOM 0 H ASP A 47 23.450 -8.024 3.193 1.00 0.00 H new ATOM 0 HA ASP A 47 26.192 -7.583 2.416 1.00 0.00 H new ATOM 0 HB2 ASP A 47 24.911 -5.860 1.068 1.00 0.00 H new ATOM 0 HB3 ASP A 47 24.354 -5.172 2.581 1.00 0.00 H new TER 689 ASP A 47