USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 164:sc= 2.74 (180deg=2.05) USER MOD Single : A 19 GLN : amide:sc= -0.285 K(o=-0.29,f=-8.3!) USER MOD Single : A 22 LYS NZ :NH3+ 154:sc= 0.665 (180deg=0.334) USER MOD Single : A 23 ASN : amide:sc= 0.256 K(o=0.26,f=-4.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 169:sc= 0 (180deg=-0.133) USER MOD Single : A 28 ASN : amide:sc= -0.189 K(o=-0.19,f=-3.1!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 30:sc=-0.000548 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -3.231 -4.704 5.372 1.00 0.00 N ATOM 24 CA ALA A 3 -3.977 -4.206 6.526 1.00 0.00 C ATOM 25 C ALA A 3 -4.387 -2.719 6.503 1.00 0.00 C ATOM 26 O ALA A 3 -4.467 -2.076 7.553 1.00 0.00 O ATOM 27 CB ALA A 3 -3.104 -4.529 7.735 1.00 0.00 C ATOM 0 HA ALA A 3 -4.950 -4.696 6.540 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.598 -4.184 8.643 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.947 -5.606 7.793 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.142 -4.028 7.633 1.00 0.00 H new ATOM 33 N ILE A 4 -4.620 -2.150 5.324 1.00 0.00 N ATOM 34 CA ILE A 4 -4.908 -0.720 5.158 1.00 0.00 C ATOM 35 C ILE A 4 -5.871 -0.467 4.011 1.00 0.00 C ATOM 36 O ILE A 4 -5.915 -1.219 3.036 1.00 0.00 O ATOM 37 CB ILE A 4 -3.627 0.115 4.943 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.630 -0.560 3.976 1.00 0.00 C ATOM 39 CG2 ILE A 4 -2.970 0.479 6.283 1.00 0.00 C ATOM 40 CD1 ILE A 4 -1.371 0.279 3.780 1.00 0.00 C ATOM 0 H ILE A 4 -4.615 -2.669 4.446 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.375 -0.402 6.090 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.932 1.043 4.460 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.356 -1.541 4.364 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.112 -0.722 3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.071 1.067 6.099 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.668 1.062 6.884 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.705 -0.433 6.818 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.697 -0.232 3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.642 1.251 3.367 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.874 0.419 4.740 1.00 0.00 H new ATOM 52 N SER A 5 -6.598 0.644 4.117 1.00 0.00 N ATOM 53 CA SER A 5 -7.590 1.067 3.139 1.00 0.00 C ATOM 54 C SER A 5 -6.970 1.313 1.757 1.00 0.00 C ATOM 55 O SER A 5 -6.067 2.140 1.575 1.00 0.00 O ATOM 56 CB SER A 5 -8.332 2.306 3.657 1.00 0.00 C ATOM 57 OG SER A 5 -9.008 1.978 4.859 1.00 0.00 O ATOM 0 H SER A 5 -6.509 1.287 4.904 1.00 0.00 H new ATOM 0 HA SER A 5 -8.309 0.258 3.009 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.628 3.119 3.833 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.044 2.657 2.910 1.00 0.00 H new ATOM 0 HG SER A 5 -9.482 2.768 5.194 1.00 0.00 H new ATOM 63 N CYS A 6 -7.508 0.608 0.764 1.00 0.00 N ATOM 64 CA CYS A 6 -7.264 0.802 -0.671 1.00 0.00 C ATOM 65 C CYS A 6 -7.346 2.280 -1.073 1.00 0.00 C ATOM 66 O CYS A 6 -6.445 2.793 -1.744 1.00 0.00 O ATOM 67 CB CYS A 6 -8.326 0.004 -1.428 1.00 0.00 C ATOM 68 SG CYS A 6 -8.347 0.162 -3.227 1.00 0.00 S ATOM 0 H CYS A 6 -8.161 -0.155 0.944 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.257 0.461 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.196 -1.050 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.305 0.301 -1.051 1.00 0.00 H new ATOM 73 N VAL A 7 -8.373 2.985 -0.582 1.00 0.00 N ATOM 74 CA VAL A 7 -8.463 4.443 -0.697 1.00 0.00 C ATOM 75 C VAL A 7 -7.402 5.104 0.190 1.00 0.00 C ATOM 76 O VAL A 7 -6.416 5.633 -0.321 1.00 0.00 O ATOM 77 CB VAL A 7 -9.911 4.927 -0.479 1.00 0.00 C ATOM 78 CG1 VAL A 7 -10.478 4.796 0.940 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.048 6.391 -0.903 1.00 0.00 C ATOM 0 H VAL A 7 -9.162 2.560 -0.095 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.227 4.761 -1.713 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.496 4.247 -1.098 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.501 5.171 0.959 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.470 3.748 1.240 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.867 5.376 1.631 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.075 6.721 -0.744 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.373 7.007 -0.309 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.794 6.489 -1.958 1.00 0.00 H new ATOM 89 N GLY A 8 -7.506 4.957 1.511 1.00 0.00 N ATOM 90 CA GLY A 8 -6.511 5.454 2.465 1.00 0.00 C ATOM 91 C GLY A 8 -6.299 6.960 2.384 1.00 0.00 C ATOM 92 O GLY A 8 -7.263 7.735 2.321 1.00 0.00 O ATOM 0 H GLY A 8 -8.293 4.484 1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.824 5.192 3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.561 4.950 2.285 1.00 0.00 H new ATOM 96 N SER A 9 -5.023 7.346 2.358 1.00 0.00 N ATOM 97 CA SER A 9 -4.580 8.726 2.134 1.00 0.00 C ATOM 98 C SER A 9 -3.827 8.823 0.792 1.00 0.00 C ATOM 99 O SER A 9 -4.370 9.412 -0.145 1.00 0.00 O ATOM 100 CB SER A 9 -3.871 9.213 3.407 1.00 0.00 C ATOM 101 OG SER A 9 -3.082 10.372 3.206 1.00 0.00 O ATOM 0 H SER A 9 -4.250 6.695 2.495 1.00 0.00 H new ATOM 0 HA SER A 9 -5.397 9.434 1.994 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.618 9.420 4.173 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.237 8.413 3.789 1.00 0.00 H new ATOM 0 HG SER A 9 -2.660 10.631 4.052 1.00 0.00 H new ATOM 107 N PRO A 10 -2.661 8.174 0.620 1.00 0.00 N ATOM 108 CA PRO A 10 -1.977 8.008 -0.674 1.00 0.00 C ATOM 109 C PRO A 10 -2.552 6.821 -1.489 1.00 0.00 C ATOM 110 O PRO A 10 -3.616 6.303 -1.151 1.00 0.00 O ATOM 111 CB PRO A 10 -0.520 7.795 -0.270 1.00 0.00 C ATOM 112 CG PRO A 10 -0.660 6.984 1.020 1.00 0.00 C ATOM 113 CD PRO A 10 -1.864 7.604 1.692 1.00 0.00 C ATOM 0 HA PRO A 10 -2.105 8.862 -1.339 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.040 7.254 -1.033 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.001 8.739 -0.104 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.815 5.925 0.814 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.232 7.061 1.642 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.431 6.857 2.247 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.563 8.370 2.406 1.00 0.00 H new ATOM 121 N GLU A 11 -1.877 6.334 -2.543 1.00 0.00 N ATOM 122 CA GLU A 11 -2.395 5.236 -3.388 1.00 0.00 C ATOM 123 C GLU A 11 -2.218 3.834 -2.775 1.00 0.00 C ATOM 124 O GLU A 11 -3.219 3.236 -2.385 1.00 0.00 O ATOM 125 CB GLU A 11 -1.869 5.289 -4.831 1.00 0.00 C ATOM 126 CG GLU A 11 -2.026 6.652 -5.512 1.00 0.00 C ATOM 127 CD GLU A 11 -3.494 7.035 -5.672 1.00 0.00 C ATOM 128 OE1 GLU A 11 -4.117 6.592 -6.666 1.00 0.00 O ATOM 129 OE2 GLU A 11 -4.045 7.756 -4.805 1.00 0.00 O ATOM 0 H GLU A 11 -0.964 6.684 -2.835 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.470 5.414 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.814 5.016 -4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.392 4.538 -5.423 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.513 7.414 -4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.547 6.627 -6.491 1.00 0.00 H new ATOM 136 N CYS A 12 -0.995 3.288 -2.642 1.00 0.00 N ATOM 137 CA CYS A 12 -0.817 1.961 -2.005 1.00 0.00 C ATOM 138 C CYS A 12 0.563 1.668 -1.367 1.00 0.00 C ATOM 139 O CYS A 12 0.601 1.478 -0.153 1.00 0.00 O ATOM 140 CB CYS A 12 -1.260 0.841 -2.965 1.00 0.00 C ATOM 141 SG CYS A 12 -1.815 -0.677 -2.145 1.00 0.00 S ATOM 0 H CYS A 12 -0.131 3.729 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.473 1.990 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.069 1.216 -3.592 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.429 0.598 -3.627 1.00 0.00 H new ATOM 146 N PRO A 13 1.712 1.675 -2.076 1.00 0.00 N ATOM 147 CA PRO A 13 3.008 1.369 -1.455 1.00 0.00 C ATOM 148 C PRO A 13 3.483 2.303 -0.313 1.00 0.00 C ATOM 149 O PRO A 13 4.145 1.796 0.597 1.00 0.00 O ATOM 150 CB PRO A 13 4.024 1.314 -2.600 1.00 0.00 C ATOM 151 CG PRO A 13 3.367 2.056 -3.762 1.00 0.00 C ATOM 152 CD PRO A 13 1.870 1.917 -3.502 1.00 0.00 C ATOM 0 HA PRO A 13 2.901 0.422 -0.926 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.964 1.786 -2.314 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.254 0.284 -2.872 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.670 3.103 -3.788 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.646 1.620 -4.721 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.340 2.821 -3.802 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.451 1.095 -4.082 1.00 0.00 H new ATOM 160 N PRO A 14 3.185 3.620 -0.262 1.00 0.00 N ATOM 161 CA PRO A 14 3.780 4.497 0.757 1.00 0.00 C ATOM 162 C PRO A 14 3.154 4.305 2.146 1.00 0.00 C ATOM 163 O PRO A 14 3.854 4.370 3.157 1.00 0.00 O ATOM 164 CB PRO A 14 3.588 5.921 0.231 1.00 0.00 C ATOM 165 CG PRO A 14 2.322 5.801 -0.609 1.00 0.00 C ATOM 166 CD PRO A 14 2.439 4.418 -1.225 1.00 0.00 C ATOM 0 HA PRO A 14 4.834 4.262 0.906 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.469 6.639 1.042 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.439 6.251 -0.365 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.424 5.894 0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.271 6.578 -1.372 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.455 3.988 -1.411 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.956 4.459 -2.184 1.00 0.00 H new ATOM 174 N LYS A 15 1.849 4.002 2.195 1.00 0.00 N ATOM 175 CA LYS A 15 1.058 3.791 3.423 1.00 0.00 C ATOM 176 C LYS A 15 1.379 2.476 4.152 1.00 0.00 C ATOM 177 O LYS A 15 1.049 2.335 5.326 1.00 0.00 O ATOM 178 CB LYS A 15 -0.451 3.937 3.114 1.00 0.00 C ATOM 179 CG LYS A 15 -0.910 3.109 1.900 1.00 0.00 C ATOM 180 CD LYS A 15 -2.432 2.973 1.727 1.00 0.00 C ATOM 181 CE LYS A 15 -3.007 4.168 0.964 1.00 0.00 C ATOM 182 NZ LYS A 15 -4.164 3.810 0.122 1.00 0.00 N ATOM 0 H LYS A 15 1.290 3.892 1.349 1.00 0.00 H new ATOM 0 HA LYS A 15 1.349 4.571 4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.025 3.633 3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.677 4.988 2.934 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.499 3.561 0.998 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.481 2.110 1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.660 2.051 1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.907 2.899 2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.307 4.937 1.676 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.228 4.601 0.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.674 4.674 -0.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.833 3.318 -0.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.802 3.186 0.656 1.00 0.00 H new ATOM 196 N CYS A 16 2.074 1.537 3.503 1.00 0.00 N ATOM 197 CA CYS A 16 2.461 0.242 4.077 1.00 0.00 C ATOM 198 C CYS A 16 3.304 0.334 5.362 1.00 0.00 C ATOM 199 O CYS A 16 3.187 -0.520 6.247 1.00 0.00 O ATOM 200 CB CYS A 16 3.278 -0.498 3.015 1.00 0.00 C ATOM 201 SG CYS A 16 2.305 -1.101 1.621 1.00 0.00 S ATOM 0 H CYS A 16 2.391 1.658 2.541 1.00 0.00 H new ATOM 0 HA CYS A 16 1.542 -0.273 4.358 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.055 0.169 2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.782 -1.343 3.484 1.00 0.00 H new ATOM 206 N ARG A 17 4.186 1.338 5.448 1.00 0.00 N ATOM 207 CA ARG A 17 5.217 1.461 6.482 1.00 0.00 C ATOM 208 C ARG A 17 5.684 2.906 6.675 1.00 0.00 C ATOM 209 O ARG A 17 5.222 3.799 5.968 1.00 0.00 O ATOM 210 CB ARG A 17 6.362 0.491 6.136 1.00 0.00 C ATOM 211 CG ARG A 17 6.981 0.608 4.739 1.00 0.00 C ATOM 212 CD ARG A 17 8.227 -0.274 4.547 1.00 0.00 C ATOM 213 NE ARG A 17 8.121 -1.615 5.161 1.00 0.00 N ATOM 214 CZ ARG A 17 8.607 -1.993 6.333 1.00 0.00 C ATOM 215 NH1 ARG A 17 9.203 -1.173 7.152 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.495 -3.231 6.700 1.00 0.00 N ATOM 0 H ARG A 17 4.201 2.109 4.780 1.00 0.00 H new ATOM 0 HA ARG A 17 4.801 1.184 7.451 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.156 0.630 6.870 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.991 -0.527 6.257 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.233 0.335 3.994 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.249 1.648 4.555 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.416 -0.389 3.480 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.091 0.240 4.970 1.00 0.00 H new ATOM 0 HE ARG A 17 7.620 -2.324 4.625 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.312 -0.190 6.901 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.561 -1.514 8.044 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.035 -3.905 6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.866 -3.531 7.601 1.00 0.00 H new ATOM 230 N ALA A 18 6.591 3.132 7.620 1.00 0.00 N ATOM 231 CA ALA A 18 7.057 4.467 8.024 1.00 0.00 C ATOM 232 C ALA A 18 7.934 5.182 6.975 1.00 0.00 C ATOM 233 O ALA A 18 8.002 6.409 6.952 1.00 0.00 O ATOM 234 CB ALA A 18 7.829 4.302 9.338 1.00 0.00 C ATOM 0 H ALA A 18 7.037 2.378 8.143 1.00 0.00 H new ATOM 0 HA ALA A 18 6.182 5.107 8.137 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.192 5.274 9.671 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.170 3.881 10.097 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.675 3.633 9.181 1.00 0.00 H new ATOM 240 N GLN A 19 8.605 4.413 6.117 1.00 0.00 N ATOM 241 CA GLN A 19 9.556 4.869 5.085 1.00 0.00 C ATOM 242 C GLN A 19 9.117 4.522 3.640 1.00 0.00 C ATOM 243 O GLN A 19 9.834 4.774 2.667 1.00 0.00 O ATOM 244 CB GLN A 19 10.962 4.373 5.449 1.00 0.00 C ATOM 245 CG GLN A 19 11.100 2.849 5.542 1.00 0.00 C ATOM 246 CD GLN A 19 10.508 2.232 6.813 1.00 0.00 C ATOM 247 OE1 GLN A 19 9.405 1.702 6.796 1.00 0.00 O ATOM 248 NE2 GLN A 19 11.165 2.271 7.950 1.00 0.00 N ATOM 0 H GLN A 19 8.499 3.399 6.118 1.00 0.00 H new ATOM 0 HA GLN A 19 9.571 5.959 5.080 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.667 4.743 4.705 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.250 4.809 6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.615 2.400 4.676 1.00 0.00 H new ATOM 0 HG3 GLN A 19 12.157 2.589 5.486 1.00 0.00 H new ATOM 0 HE21 GLN A 19 12.086 2.707 7.992 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.754 1.865 8.791 1.00 0.00 H new ATOM 257 N GLY A 20 7.923 3.932 3.523 1.00 0.00 N ATOM 258 CA GLY A 20 7.282 3.460 2.290 1.00 0.00 C ATOM 259 C GLY A 20 7.839 2.147 1.720 1.00 0.00 C ATOM 260 O GLY A 20 8.899 1.664 2.121 1.00 0.00 O ATOM 0 H GLY A 20 7.339 3.760 4.342 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.217 3.331 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.378 4.236 1.530 1.00 0.00 H new ATOM 264 N CYS A 21 7.063 1.529 0.826 1.00 0.00 N ATOM 265 CA CYS A 21 7.328 0.218 0.218 1.00 0.00 C ATOM 266 C CYS A 21 7.825 0.279 -1.240 1.00 0.00 C ATOM 267 O CYS A 21 7.570 1.239 -1.973 1.00 0.00 O ATOM 268 CB CYS A 21 6.026 -0.589 0.267 1.00 0.00 C ATOM 269 SG CYS A 21 6.162 -2.376 0.054 1.00 0.00 S ATOM 0 H CYS A 21 6.194 1.945 0.490 1.00 0.00 H new ATOM 0 HA CYS A 21 8.134 -0.244 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.545 -0.398 1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.360 -0.205 -0.506 1.00 0.00 H new ATOM 274 N LYS A 22 8.435 -0.828 -1.686 1.00 0.00 N ATOM 275 CA LYS A 22 8.818 -1.111 -3.084 1.00 0.00 C ATOM 276 C LYS A 22 7.628 -1.166 -4.048 1.00 0.00 C ATOM 277 O LYS A 22 7.651 -0.495 -5.073 1.00 0.00 O ATOM 278 CB LYS A 22 9.562 -2.454 -3.129 1.00 0.00 C ATOM 279 CG LYS A 22 10.981 -2.350 -2.564 1.00 0.00 C ATOM 280 CD LYS A 22 11.568 -3.750 -2.350 1.00 0.00 C ATOM 281 CE LYS A 22 12.891 -3.676 -1.590 1.00 0.00 C ATOM 282 NZ LYS A 22 12.695 -3.856 -0.132 1.00 0.00 N ATOM 0 H LYS A 22 8.688 -1.589 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 22 9.450 -0.287 -3.415 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.001 -3.197 -2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.608 -2.807 -4.159 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.612 -1.783 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.966 -1.806 -1.620 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.859 -4.365 -1.795 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.724 -4.234 -3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.569 -4.443 -1.964 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.365 -2.713 -1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.566 -4.234 0.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.468 -2.939 0.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.913 -4.521 0.034 1.00 0.00 H new ATOM 296 N ASN A 23 6.601 -1.956 -3.724 1.00 0.00 N ATOM 297 CA ASN A 23 5.381 -2.102 -4.524 1.00 0.00 C ATOM 298 C ASN A 23 4.196 -2.489 -3.625 1.00 0.00 C ATOM 299 O ASN A 23 4.368 -3.075 -2.552 1.00 0.00 O ATOM 300 CB ASN A 23 5.594 -3.150 -5.639 1.00 0.00 C ATOM 301 CG ASN A 23 4.553 -3.120 -6.753 1.00 0.00 C ATOM 302 OD1 ASN A 23 3.682 -2.264 -6.804 1.00 0.00 O ATOM 303 ND2 ASN A 23 4.582 -4.064 -7.659 1.00 0.00 N ATOM 0 H ASN A 23 6.594 -2.526 -2.878 1.00 0.00 H new ATOM 0 HA ASN A 23 5.152 -1.146 -4.995 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.580 -2.997 -6.078 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.596 -4.143 -5.189 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.881 -4.081 -8.400 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.305 -4.782 -7.624 1.00 0.00 H new ATOM 310 N GLY A 24 2.996 -2.199 -4.108 1.00 0.00 N ATOM 311 CA GLY A 24 1.723 -2.485 -3.455 1.00 0.00 C ATOM 312 C GLY A 24 0.523 -2.278 -4.381 1.00 0.00 C ATOM 313 O GLY A 24 0.568 -1.399 -5.247 1.00 0.00 O ATOM 0 H GLY A 24 2.876 -1.736 -5.009 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.727 -3.514 -3.097 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.616 -1.844 -2.580 1.00 0.00 H new ATOM 317 N LYS A 25 -0.536 -3.082 -4.220 1.00 0.00 N ATOM 318 CA LYS A 25 -1.762 -3.045 -5.034 1.00 0.00 C ATOM 319 C LYS A 25 -3.036 -3.247 -4.203 1.00 0.00 C ATOM 320 O LYS A 25 -2.971 -3.761 -3.090 1.00 0.00 O ATOM 321 CB LYS A 25 -1.658 -4.077 -6.170 1.00 0.00 C ATOM 322 CG LYS A 25 -1.939 -5.534 -5.757 1.00 0.00 C ATOM 323 CD LYS A 25 -2.027 -6.484 -6.959 1.00 0.00 C ATOM 324 CE LYS A 25 -3.257 -6.217 -7.835 1.00 0.00 C ATOM 325 NZ LYS A 25 -3.455 -7.317 -8.803 1.00 0.00 N ATOM 0 H LYS A 25 -0.566 -3.800 -3.496 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.847 -2.047 -5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.357 -3.798 -6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.657 -4.024 -6.598 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.151 -5.876 -5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.874 -5.575 -5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.126 -6.382 -7.564 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.057 -7.513 -6.602 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.142 -6.114 -7.207 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.133 -5.274 -8.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.292 -7.119 -9.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.617 -7.397 -9.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.595 -8.210 -8.289 1.00 0.00 H new ATOM 339 N CYS A 26 -4.193 -2.908 -4.768 1.00 0.00 N ATOM 340 CA CYS A 26 -5.503 -3.089 -4.141 1.00 0.00 C ATOM 341 C CYS A 26 -6.346 -4.180 -4.829 1.00 0.00 C ATOM 342 O CYS A 26 -6.316 -4.320 -6.054 1.00 0.00 O ATOM 343 CB CYS A 26 -6.201 -1.725 -4.116 1.00 0.00 C ATOM 344 SG CYS A 26 -7.980 -1.741 -3.811 1.00 0.00 S ATOM 0 H CYS A 26 -4.248 -2.490 -5.697 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.375 -3.452 -3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.728 -1.113 -3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.022 -1.232 -5.072 1.00 0.00 H new ATOM 349 N MET A 27 -7.129 -4.928 -4.040 1.00 0.00 N ATOM 350 CA MET A 27 -8.100 -5.915 -4.541 1.00 0.00 C ATOM 351 C MET A 27 -9.515 -5.310 -4.641 1.00 0.00 C ATOM 352 O MET A 27 -10.134 -5.396 -5.705 1.00 0.00 O ATOM 353 CB MET A 27 -8.064 -7.205 -3.700 1.00 0.00 C ATOM 354 CG MET A 27 -6.749 -7.995 -3.812 1.00 0.00 C ATOM 355 SD MET A 27 -5.262 -7.284 -3.032 1.00 0.00 S ATOM 356 CE MET A 27 -5.741 -7.327 -1.284 1.00 0.00 C ATOM 0 H MET A 27 -7.107 -4.865 -3.022 1.00 0.00 H new ATOM 0 HA MET A 27 -7.810 -6.193 -5.554 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.232 -6.948 -2.654 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.888 -7.848 -4.007 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.914 -8.983 -3.381 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.535 -8.141 -4.871 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.872 -7.110 -0.663 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.514 -6.581 -1.100 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.126 -8.316 -1.036 1.00 0.00 H new ATOM 366 N ASN A 28 -10.008 -4.669 -3.571 1.00 0.00 N ATOM 367 CA ASN A 28 -11.219 -3.827 -3.552 1.00 0.00 C ATOM 368 C ASN A 28 -11.177 -2.725 -2.467 1.00 0.00 C ATOM 369 O ASN A 28 -11.504 -1.573 -2.756 1.00 0.00 O ATOM 370 CB ASN A 28 -12.467 -4.717 -3.380 1.00 0.00 C ATOM 371 CG ASN A 28 -13.760 -3.935 -3.568 1.00 0.00 C ATOM 372 OD1 ASN A 28 -14.374 -3.451 -2.632 1.00 0.00 O ATOM 373 ND2 ASN A 28 -14.208 -3.760 -4.785 1.00 0.00 N ATOM 0 H ASN A 28 -9.558 -4.724 -2.657 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.266 -3.306 -4.508 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -12.431 -5.534 -4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.457 -5.166 -2.387 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.061 -3.224 -4.942 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.704 -4.160 -5.576 1.00 0.00 H new ATOM 380 N ARG A 29 -10.763 -3.071 -1.237 1.00 0.00 N ATOM 381 CA ARG A 29 -10.661 -2.195 -0.046 1.00 0.00 C ATOM 382 C ARG A 29 -9.366 -2.340 0.741 1.00 0.00 C ATOM 383 O ARG A 29 -9.115 -1.543 1.638 1.00 0.00 O ATOM 384 CB ARG A 29 -11.795 -2.491 0.945 1.00 0.00 C ATOM 385 CG ARG A 29 -13.185 -2.356 0.346 1.00 0.00 C ATOM 386 CD ARG A 29 -13.505 -0.913 -0.084 1.00 0.00 C ATOM 387 NE ARG A 29 -14.855 -0.779 -0.663 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.939 -0.334 -0.054 1.00 0.00 C ATOM 389 NH1 ARG A 29 -16.008 -0.167 1.235 1.00 0.00 N ATOM 390 NH2 ARG A 29 -16.979 -0.032 -0.767 1.00 0.00 N ATOM 0 H ARG A 29 -10.472 -4.026 -1.029 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.710 -1.187 -0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.673 -3.503 1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.708 -1.814 1.794 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.271 -3.016 -0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.925 -2.687 1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.417 -0.253 0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.766 -0.583 -0.814 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.963 -1.060 -1.638 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.202 -0.383 1.821 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.868 0.180 1.659 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.951 -0.140 -1.781 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.825 0.313 -0.314 1.00 0.00 H new ATOM 404 N LYS A 30 -8.553 -3.345 0.431 1.00 0.00 N ATOM 405 CA LYS A 30 -7.371 -3.740 1.209 1.00 0.00 C ATOM 406 C LYS A 30 -6.131 -3.568 0.337 1.00 0.00 C ATOM 407 O LYS A 30 -6.173 -3.923 -0.844 1.00 0.00 O ATOM 408 CB LYS A 30 -7.603 -5.167 1.742 1.00 0.00 C ATOM 409 CG LYS A 30 -8.890 -5.291 2.596 1.00 0.00 C ATOM 410 CD LYS A 30 -8.786 -4.614 3.974 1.00 0.00 C ATOM 411 CE LYS A 30 -7.940 -5.442 4.952 1.00 0.00 C ATOM 412 NZ LYS A 30 -8.068 -4.921 6.331 1.00 0.00 N ATOM 0 H LYS A 30 -8.698 -3.929 -0.393 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.206 -3.110 2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.663 -5.858 0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.745 -5.469 2.342 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.723 -4.852 2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.122 -6.347 2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.345 -3.624 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.785 -4.473 4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.257 -6.484 4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.894 -5.418 4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.488 -5.496 6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.743 -3.934 6.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.064 -4.967 6.628 1.00 0.00 H new ATOM 426 N CYS A 31 -5.062 -2.981 0.880 1.00 0.00 N ATOM 427 CA CYS A 31 -3.911 -2.535 0.084 1.00 0.00 C ATOM 428 C CYS A 31 -2.659 -3.343 0.431 1.00 0.00 C ATOM 429 O CYS A 31 -2.026 -3.111 1.460 1.00 0.00 O ATOM 430 CB CYS A 31 -3.718 -1.014 0.228 1.00 0.00 C ATOM 431 SG CYS A 31 -3.620 -0.148 -1.362 1.00 0.00 S ATOM 0 H CYS A 31 -4.968 -2.801 1.880 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.107 -2.726 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.545 -0.603 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.807 -0.823 0.795 1.00 0.00 H new ATOM 436 N LYS A 32 -2.335 -4.318 -0.422 1.00 0.00 N ATOM 437 CA LYS A 32 -1.263 -5.284 -0.244 1.00 0.00 C ATOM 438 C LYS A 32 0.120 -4.649 -0.334 1.00 0.00 C ATOM 439 O LYS A 32 0.389 -3.867 -1.240 1.00 0.00 O ATOM 440 CB LYS A 32 -1.467 -6.384 -1.291 1.00 0.00 C ATOM 441 CG LYS A 32 -0.596 -7.597 -0.975 1.00 0.00 C ATOM 442 CD LYS A 32 -1.007 -8.788 -1.841 1.00 0.00 C ATOM 443 CE LYS A 32 -0.287 -9.999 -1.261 1.00 0.00 C ATOM 444 NZ LYS A 32 -0.758 -11.257 -1.877 1.00 0.00 N ATOM 0 H LYS A 32 -2.842 -4.457 -1.296 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.306 -5.706 0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.516 -6.680 -1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.220 -6.001 -2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.452 -7.356 -1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.691 -7.856 0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.087 -8.930 -1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.726 -8.629 -2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.786 -9.895 -1.419 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.448 -10.038 -0.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.247 -12.061 -1.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.778 -11.367 -1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.581 -11.229 -2.901 1.00 0.00 H new ATOM 458 N CYS A 33 0.993 -5.052 0.579 1.00 0.00 N ATOM 459 CA CYS A 33 2.385 -4.641 0.703 1.00 0.00 C ATOM 460 C CYS A 33 3.256 -5.874 0.426 1.00 0.00 C ATOM 461 O CYS A 33 3.177 -6.870 1.149 1.00 0.00 O ATOM 462 CB CYS A 33 2.551 -4.069 2.113 1.00 0.00 C ATOM 463 SG CYS A 33 1.404 -2.705 2.469 1.00 0.00 S ATOM 0 H CYS A 33 0.729 -5.721 1.302 1.00 0.00 H new ATOM 0 HA CYS A 33 2.688 -3.871 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.397 -4.865 2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.575 -3.717 2.237 1.00 0.00 H new ATOM 468 N TYR A 34 4.056 -5.832 -0.642 1.00 0.00 N ATOM 469 CA TYR A 34 4.697 -7.037 -1.186 1.00 0.00 C ATOM 470 C TYR A 34 6.078 -7.428 -0.628 1.00 0.00 C ATOM 471 O TYR A 34 6.257 -8.559 -0.173 1.00 0.00 O ATOM 472 CB TYR A 34 4.797 -6.881 -2.710 1.00 0.00 C ATOM 473 CG TYR A 34 3.540 -7.172 -3.502 1.00 0.00 C ATOM 474 CD1 TYR A 34 3.156 -8.512 -3.698 1.00 0.00 C ATOM 475 CD2 TYR A 34 2.840 -6.133 -4.147 1.00 0.00 C ATOM 476 CE1 TYR A 34 2.103 -8.824 -4.575 1.00 0.00 C ATOM 477 CE2 TYR A 34 1.776 -6.439 -5.017 1.00 0.00 C ATOM 478 CZ TYR A 34 1.430 -7.788 -5.250 1.00 0.00 C ATOM 479 OH TYR A 34 0.508 -8.080 -6.200 1.00 0.00 O ATOM 0 H TYR A 34 4.277 -4.976 -1.150 1.00 0.00 H new ATOM 0 HA TYR A 34 4.052 -7.856 -0.867 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.110 -5.860 -2.929 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.587 -7.540 -3.069 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.672 -9.302 -3.173 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.119 -5.104 -3.974 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.812 -9.852 -4.730 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.227 -5.646 -5.504 1.00 0.00 H new ATOM 0 HH TYR A 34 0.082 -8.937 -5.990 1.00 0.00 H new ATOM 489 N TYR A 35 7.058 -6.516 -0.700 1.00 0.00 N ATOM 490 CA TYR A 35 8.493 -6.834 -0.535 1.00 0.00 C ATOM 491 C TYR A 35 9.251 -5.978 0.493 1.00 0.00 C ATOM 492 O TYR A 35 10.467 -5.787 0.382 1.00 0.00 O ATOM 493 CB TYR A 35 9.156 -6.803 -1.930 1.00 0.00 C ATOM 494 CG TYR A 35 8.410 -7.557 -3.021 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.032 -8.898 -2.815 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.060 -6.910 -4.226 1.00 0.00 C ATOM 497 CE1 TYR A 35 7.281 -9.576 -3.790 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.321 -7.597 -5.211 1.00 0.00 C ATOM 499 CZ TYR A 35 6.929 -8.934 -4.991 1.00 0.00 C ATOM 500 OH TYR A 35 6.199 -9.605 -5.920 1.00 0.00 O ATOM 0 H TYR A 35 6.881 -5.527 -0.876 1.00 0.00 H new ATOM 0 HA TYR A 35 8.554 -7.831 -0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.265 -5.764 -2.239 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.160 -7.218 -1.846 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.320 -9.406 -1.906 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.359 -5.886 -4.394 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.972 -10.596 -3.616 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.056 -7.100 -6.132 1.00 0.00 H new ATOM 0 HH TYR A 35 6.038 -9.023 -6.692 1.00 0.00 H new ATOM 510 N CYS A 36 8.545 -5.441 1.488 1.00 0.00 N ATOM 511 CA CYS A 36 9.047 -4.434 2.413 1.00 0.00 C ATOM 512 C CYS A 36 8.710 -4.759 3.883 1.00 0.00 C ATOM 513 O CYS A 36 7.573 -4.507 4.343 1.00 0.00 O ATOM 514 CB CYS A 36 8.489 -3.108 1.880 1.00 0.00 C ATOM 515 SG CYS A 36 6.680 -2.978 1.912 1.00 0.00 S ATOM 516 OXT CYS A 36 9.580 -5.291 4.606 1.00 0.00 O ATOM 0 H CYS A 36 7.578 -5.706 1.675 1.00 0.00 H new ATOM 0 HA CYS A 36 10.136 -4.390 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.909 -2.291 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.831 -2.972 0.854 1.00 0.00 H new