USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= -0.0204 (180deg=-0.21) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= -2.6 (180deg=-2.6) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 104:sc= 0.755 USER MOD Single : A 28 ASN :FLIP amide:sc= -6.05! C(o=-8.2!,f=-6!) USER MOD Single : A 29 THR OG1 : rot -47:sc= -0.671 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.889 USER MOD Single : A 39 CYS SG : rot 140:sc= -5.91! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 4.988 4.667 2.562 1.00 0.00 N ATOM 100 CA LEU A 15 4.391 4.673 1.229 1.00 0.00 C ATOM 101 C LEU A 15 3.078 5.450 1.241 1.00 0.00 C ATOM 102 O LEU A 15 2.015 4.892 0.965 1.00 0.00 O ATOM 103 CB LEU A 15 4.125 3.237 0.761 1.00 0.00 C ATOM 104 CG LEU A 15 5.361 2.364 1.004 1.00 0.00 C ATOM 105 CD1 LEU A 15 4.976 0.891 0.868 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.443 2.695 -0.028 1.00 0.00 C ATOM 0 HA LEU A 15 5.088 5.154 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.269 2.825 1.296 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.871 3.233 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 15 5.744 2.557 2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.854 0.268 1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.208 0.647 1.602 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.592 0.707 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.319 2.071 0.150 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.060 2.505 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.721 3.745 0.061 1.00 0.00 H new ATOM 118 N SER A 16 3.157 6.740 1.565 1.00 0.00 N ATOM 119 CA SER A 16 1.967 7.585 1.610 1.00 0.00 C ATOM 120 C SER A 16 1.017 7.229 0.470 1.00 0.00 C ATOM 121 O SER A 16 -0.172 6.998 0.688 1.00 0.00 O ATOM 122 CB SER A 16 2.369 9.057 1.501 1.00 0.00 C ATOM 123 OG SER A 16 1.305 9.793 0.914 1.00 0.00 O ATOM 0 H SER A 16 4.027 7.219 1.799 1.00 0.00 H new ATOM 0 HA SER A 16 1.458 7.417 2.559 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.601 9.456 2.488 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.271 9.156 0.897 1.00 0.00 H new ATOM 0 HG SER A 16 1.559 10.737 0.844 1.00 0.00 H new ATOM 129 N LYS A 17 1.557 7.173 -0.741 1.00 0.00 N ATOM 130 CA LYS A 17 0.759 6.828 -1.910 1.00 0.00 C ATOM 131 C LYS A 17 1.675 6.442 -3.067 1.00 0.00 C ATOM 132 O LYS A 17 2.596 7.183 -3.415 1.00 0.00 O ATOM 133 CB LYS A 17 -0.118 8.022 -2.312 1.00 0.00 C ATOM 134 CG LYS A 17 -1.420 7.524 -2.950 1.00 0.00 C ATOM 135 CD LYS A 17 -1.105 6.707 -4.209 1.00 0.00 C ATOM 136 CE LYS A 17 -2.305 6.741 -5.158 1.00 0.00 C ATOM 137 NZ LYS A 17 -2.363 8.067 -5.839 1.00 0.00 N ATOM 0 H LYS A 17 2.540 7.361 -0.939 1.00 0.00 H new ATOM 0 HA LYS A 17 0.117 5.981 -1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.342 8.631 -1.436 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.420 8.659 -3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.973 6.912 -2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.057 8.371 -3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.224 7.112 -4.706 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.873 5.677 -3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.221 5.944 -5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.226 6.565 -4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.952 7.993 -6.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.776 8.771 -5.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.402 8.363 -6.105 1.00 0.00 H new ATOM 151 N TRP A 18 1.418 5.280 -3.655 1.00 0.00 N ATOM 152 CA TRP A 18 2.223 4.789 -4.771 1.00 0.00 C ATOM 153 C TRP A 18 1.330 4.521 -5.981 1.00 0.00 C ATOM 154 O TRP A 18 0.146 4.215 -5.831 1.00 0.00 O ATOM 155 CB TRP A 18 2.933 3.487 -4.368 1.00 0.00 C ATOM 156 CG TRP A 18 4.308 3.770 -3.836 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.644 4.799 -3.024 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.534 3.014 -4.061 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.997 4.726 -2.744 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.589 3.643 -3.359 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.828 1.856 -4.801 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.890 3.139 -3.392 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.135 1.348 -4.836 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.164 1.986 -4.133 1.00 0.00 C ATOM 0 H TRP A 18 0.658 4.658 -3.379 1.00 0.00 H new ATOM 0 HA TRP A 18 2.965 5.545 -5.029 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.346 2.967 -3.611 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.002 2.823 -5.230 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.966 5.554 -2.655 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.496 5.392 -2.154 1.00 0.00 H new ATOM 0 HE3 TRP A 18 5.043 1.354 -5.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.680 3.637 -2.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.349 0.458 -5.409 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.168 1.588 -4.163 1.00 0.00 H new ATOM 175 N LYS A 19 1.901 4.627 -7.176 1.00 0.00 N ATOM 176 CA LYS A 19 1.140 4.384 -8.397 1.00 0.00 C ATOM 177 C LYS A 19 1.162 2.896 -8.742 1.00 0.00 C ATOM 178 O LYS A 19 2.023 2.154 -8.271 1.00 0.00 O ATOM 179 CB LYS A 19 1.727 5.190 -9.562 1.00 0.00 C ATOM 180 CG LYS A 19 1.945 6.650 -9.138 1.00 0.00 C ATOM 181 CD LYS A 19 0.634 7.440 -9.276 1.00 0.00 C ATOM 182 CE LYS A 19 0.570 8.103 -10.656 1.00 0.00 C ATOM 183 NZ LYS A 19 1.134 7.179 -11.680 1.00 0.00 N ATOM 0 H LYS A 19 2.879 4.877 -7.325 1.00 0.00 H new ATOM 0 HA LYS A 19 0.110 4.700 -8.230 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.673 4.750 -9.878 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.054 5.149 -10.418 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.296 6.689 -8.107 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.720 7.105 -9.756 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.218 6.774 -9.143 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.572 8.198 -8.495 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.462 8.351 -10.904 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.130 9.038 -10.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.090 7.630 -12.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.124 6.964 -11.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.582 6.298 -11.694 1.00 0.00 H new ATOM 197 N TYR A 20 0.210 2.468 -9.562 1.00 0.00 N ATOM 198 CA TYR A 20 0.133 1.065 -9.957 1.00 0.00 C ATOM 199 C TYR A 20 1.374 0.669 -10.755 1.00 0.00 C ATOM 200 O TYR A 20 1.881 -0.448 -10.627 1.00 0.00 O ATOM 201 CB TYR A 20 -1.132 0.816 -10.798 1.00 0.00 C ATOM 202 CG TYR A 20 -1.786 2.136 -11.139 1.00 0.00 C ATOM 203 CD1 TYR A 20 -2.618 2.765 -10.205 1.00 0.00 C ATOM 204 CD2 TYR A 20 -1.560 2.728 -12.387 1.00 0.00 C ATOM 205 CE1 TYR A 20 -3.225 3.986 -10.520 1.00 0.00 C ATOM 206 CE2 TYR A 20 -2.166 3.950 -12.702 1.00 0.00 C ATOM 207 CZ TYR A 20 -2.999 4.579 -11.769 1.00 0.00 C ATOM 208 OH TYR A 20 -3.596 5.783 -12.079 1.00 0.00 O ATOM 0 H TYR A 20 -0.513 3.065 -9.964 1.00 0.00 H new ATOM 0 HA TYR A 20 0.084 0.455 -9.055 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.873 0.281 -11.712 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.829 0.186 -10.246 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.791 2.308 -9.242 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.918 2.242 -13.107 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.868 4.471 -9.800 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.991 4.407 -13.665 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.334 6.055 -12.983 1.00 0.00 H new ATOM 218 N ALA A 21 1.855 1.590 -11.583 1.00 0.00 N ATOM 219 CA ALA A 21 3.032 1.332 -12.405 1.00 0.00 C ATOM 220 C ALA A 21 4.241 0.985 -11.542 1.00 0.00 C ATOM 221 O ALA A 21 4.819 -0.094 -11.677 1.00 0.00 O ATOM 222 CB ALA A 21 3.350 2.563 -13.257 1.00 0.00 C ATOM 0 H ALA A 21 1.450 2.518 -11.703 1.00 0.00 H new ATOM 0 HA ALA A 21 2.814 0.482 -13.051 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.230 2.365 -13.869 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.502 2.787 -13.904 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.545 3.415 -12.606 1.00 0.00 H new ATOM 228 N GLU A 22 4.624 1.905 -10.662 1.00 0.00 N ATOM 229 CA GLU A 22 5.775 1.681 -9.793 1.00 0.00 C ATOM 230 C GLU A 22 5.543 0.483 -8.877 1.00 0.00 C ATOM 231 O GLU A 22 6.465 -0.285 -8.605 1.00 0.00 O ATOM 232 CB GLU A 22 6.052 2.929 -8.950 1.00 0.00 C ATOM 233 CG GLU A 22 4.843 3.232 -8.068 1.00 0.00 C ATOM 234 CD GLU A 22 5.051 4.551 -7.332 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.897 4.590 -6.454 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.360 5.503 -7.657 1.00 0.00 O ATOM 0 H GLU A 22 4.160 2.804 -10.532 1.00 0.00 H new ATOM 0 HA GLU A 22 6.639 1.473 -10.424 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.936 2.773 -8.331 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.263 3.779 -9.599 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.942 3.285 -8.678 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.695 2.425 -7.350 1.00 0.00 H new ATOM 243 N LEU A 23 4.311 0.326 -8.402 1.00 0.00 N ATOM 244 CA LEU A 23 3.991 -0.788 -7.515 1.00 0.00 C ATOM 245 C LEU A 23 4.371 -2.114 -8.173 1.00 0.00 C ATOM 246 O LEU A 23 5.137 -2.898 -7.613 1.00 0.00 O ATOM 247 CB LEU A 23 2.487 -0.786 -7.193 1.00 0.00 C ATOM 248 CG LEU A 23 2.248 -0.245 -5.776 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.796 0.222 -5.646 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.517 -1.350 -4.748 1.00 0.00 C ATOM 0 H LEU A 23 3.528 0.946 -8.612 1.00 0.00 H new ATOM 0 HA LEU A 23 4.559 -0.673 -6.592 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.953 -0.173 -7.919 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.089 -1.797 -7.276 1.00 0.00 H new ATOM 0 HG LEU A 23 2.921 0.593 -5.594 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.626 0.606 -4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.601 1.010 -6.373 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.126 -0.617 -5.832 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.346 -0.962 -3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.846 -2.189 -4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.550 -1.686 -4.837 1.00 0.00 H new ATOM 262 N ARG A 24 3.831 -2.352 -9.362 1.00 0.00 N ATOM 263 CA ARG A 24 4.117 -3.587 -10.085 1.00 0.00 C ATOM 264 C ARG A 24 5.604 -3.692 -10.411 1.00 0.00 C ATOM 265 O ARG A 24 6.237 -4.714 -10.148 1.00 0.00 O ATOM 266 CB ARG A 24 3.304 -3.634 -11.381 1.00 0.00 C ATOM 267 CG ARG A 24 3.631 -4.919 -12.144 1.00 0.00 C ATOM 268 CD ARG A 24 2.552 -5.175 -13.198 1.00 0.00 C ATOM 269 NE ARG A 24 3.001 -6.192 -14.142 1.00 0.00 N ATOM 270 CZ ARG A 24 2.159 -6.743 -15.011 1.00 0.00 C ATOM 271 NH1 ARG A 24 0.907 -6.374 -15.028 1.00 0.00 N ATOM 272 NH2 ARG A 24 2.582 -7.651 -15.846 1.00 0.00 N ATOM 0 H ARG A 24 3.198 -1.713 -9.843 1.00 0.00 H new ATOM 0 HA ARG A 24 3.839 -4.427 -9.449 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.238 -3.594 -11.156 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.532 -2.765 -11.997 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.607 -4.833 -12.621 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.687 -5.760 -11.453 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.630 -5.499 -12.714 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.325 -4.250 -13.729 1.00 0.00 H new ATOM 0 HE ARG A 24 3.978 -6.486 -14.135 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.576 -5.664 -14.375 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.260 -6.796 -15.694 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.560 -7.940 -15.833 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.935 -8.073 -16.512 1.00 0.00 H new ATOM 286 N ASP A 25 6.154 -2.632 -10.987 1.00 0.00 N ATOM 287 CA ASP A 25 7.565 -2.627 -11.348 1.00 0.00 C ATOM 288 C ASP A 25 8.439 -2.922 -10.132 1.00 0.00 C ATOM 289 O ASP A 25 9.269 -3.831 -10.160 1.00 0.00 O ATOM 290 CB ASP A 25 7.947 -1.269 -11.936 1.00 0.00 C ATOM 291 CG ASP A 25 9.280 -1.373 -12.670 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.331 -2.071 -13.668 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.231 -0.755 -12.223 1.00 0.00 O ATOM 0 H ASP A 25 5.652 -1.773 -11.212 1.00 0.00 H new ATOM 0 HA ASP A 25 7.730 -3.407 -12.092 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.171 -0.929 -12.622 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.017 -0.526 -11.141 1.00 0.00 H new ATOM 298 N THR A 26 8.252 -2.147 -9.072 1.00 0.00 N ATOM 299 CA THR A 26 9.038 -2.332 -7.858 1.00 0.00 C ATOM 300 C THR A 26 8.883 -3.745 -7.302 1.00 0.00 C ATOM 301 O THR A 26 9.833 -4.311 -6.761 1.00 0.00 O ATOM 302 CB THR A 26 8.611 -1.319 -6.796 1.00 0.00 C ATOM 303 OG1 THR A 26 8.475 -0.038 -7.396 1.00 0.00 O ATOM 304 CG2 THR A 26 9.670 -1.261 -5.695 1.00 0.00 C ATOM 0 H THR A 26 7.569 -1.390 -9.027 1.00 0.00 H new ATOM 0 HA THR A 26 10.086 -2.177 -8.116 1.00 0.00 H new ATOM 0 HB THR A 26 7.657 -1.620 -6.364 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.524 0.167 -7.517 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.367 -0.539 -4.937 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.774 -2.245 -5.238 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.625 -0.957 -6.124 1.00 0.00 H new ATOM 312 N ILE A 27 7.684 -4.311 -7.423 1.00 0.00 N ATOM 313 CA ILE A 27 7.445 -5.657 -6.909 1.00 0.00 C ATOM 314 C ILE A 27 8.022 -6.710 -7.855 1.00 0.00 C ATOM 315 O ILE A 27 8.283 -7.842 -7.449 1.00 0.00 O ATOM 316 CB ILE A 27 5.933 -5.885 -6.696 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.702 -6.545 -5.329 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.359 -6.786 -7.799 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.240 -6.981 -5.200 1.00 0.00 C ATOM 0 H ILE A 27 6.877 -3.869 -7.864 1.00 0.00 H new ATOM 0 HA ILE A 27 7.951 -5.755 -5.948 1.00 0.00 H new ATOM 0 HB ILE A 27 5.428 -4.920 -6.734 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.359 -7.408 -5.216 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.954 -5.846 -4.531 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.292 -6.934 -7.630 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.510 -6.314 -8.770 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.866 -7.751 -7.781 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.084 -7.448 -4.228 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.591 -6.110 -5.292 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.003 -7.695 -5.988 1.00 0.00 H new ATOM 331 N ASN A 28 8.215 -6.333 -9.118 1.00 0.00 N ATOM 332 CA ASN A 28 8.757 -7.261 -10.109 1.00 0.00 C ATOM 333 C ASN A 28 10.217 -6.937 -10.422 1.00 0.00 C ATOM 334 O ASN A 28 10.863 -7.643 -11.196 1.00 0.00 O ATOM 335 CB ASN A 28 7.908 -7.210 -11.391 1.00 0.00 C ATOM 336 CG ASN A 28 8.660 -6.497 -12.513 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.122 -5.296 -12.311 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 8.829 -7.051 -13.599 1.00 0.00 N flip ATOM 0 H ASN A 28 8.007 -5.401 -9.477 1.00 0.00 H new ATOM 0 HA ASN A 28 8.719 -8.269 -9.696 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.653 -8.223 -11.704 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.970 -6.693 -11.191 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.466 -7.992 -13.754 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.332 -6.570 -14.344 1.00 0.00 H new ATOM 345 N THR A 29 10.736 -5.872 -9.813 1.00 0.00 N ATOM 346 CA THR A 29 12.127 -5.474 -10.034 1.00 0.00 C ATOM 347 C THR A 29 12.916 -5.557 -8.733 1.00 0.00 C ATOM 348 O THR A 29 14.007 -6.126 -8.691 1.00 0.00 O ATOM 349 CB THR A 29 12.196 -4.041 -10.577 1.00 0.00 C ATOM 350 OG1 THR A 29 11.450 -3.181 -9.729 1.00 0.00 O ATOM 351 CG2 THR A 29 11.620 -3.983 -12.000 1.00 0.00 C ATOM 0 H THR A 29 10.220 -5.273 -9.168 1.00 0.00 H new ATOM 0 HA THR A 29 12.562 -6.156 -10.764 1.00 0.00 H new ATOM 0 HB THR A 29 13.238 -3.721 -10.605 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.576 -3.583 -9.542 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.675 -2.960 -12.373 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.196 -4.639 -12.653 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.580 -4.308 -11.985 1.00 0.00 H new ATOM 359 N SER A 30 12.355 -4.988 -7.671 1.00 0.00 N ATOM 360 CA SER A 30 13.010 -5.004 -6.370 1.00 0.00 C ATOM 361 C SER A 30 12.543 -6.210 -5.560 1.00 0.00 C ATOM 362 O SER A 30 11.580 -6.880 -5.930 1.00 0.00 O ATOM 363 CB SER A 30 12.693 -3.711 -5.612 1.00 0.00 C ATOM 364 OG SER A 30 13.785 -2.811 -5.750 1.00 0.00 O ATOM 0 H SER A 30 11.453 -4.513 -7.686 1.00 0.00 H new ATOM 0 HA SER A 30 14.087 -5.076 -6.518 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.782 -3.259 -6.004 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.514 -3.927 -4.559 1.00 0.00 H new ATOM 0 HG SER A 30 13.587 -1.981 -5.268 1.00 0.00 H new ATOM 370 N CYS A 31 13.231 -6.480 -4.456 1.00 0.00 N ATOM 371 CA CYS A 31 12.871 -7.610 -3.607 1.00 0.00 C ATOM 372 C CYS A 31 13.411 -7.419 -2.196 1.00 0.00 C ATOM 373 O CYS A 31 14.613 -7.238 -1.998 1.00 0.00 O ATOM 374 CB CYS A 31 13.430 -8.905 -4.198 1.00 0.00 C ATOM 375 SG CYS A 31 12.610 -10.323 -3.428 1.00 0.00 S ATOM 0 H CYS A 31 14.032 -5.939 -4.130 1.00 0.00 H new ATOM 0 HA CYS A 31 11.784 -7.670 -3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.273 -8.922 -5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.506 -8.959 -4.031 1.00 0.00 H new ATOM 0 HG CYS A 31 13.083 -11.424 -3.932 1.00 0.00 H new ATOM 381 N ASP A 32 12.514 -7.467 -1.218 1.00 0.00 N ATOM 382 CA ASP A 32 12.902 -7.306 0.177 1.00 0.00 C ATOM 383 C ASP A 32 11.700 -7.541 1.085 1.00 0.00 C ATOM 384 O ASP A 32 10.621 -6.999 0.851 1.00 0.00 O ATOM 385 CB ASP A 32 13.467 -5.898 0.413 1.00 0.00 C ATOM 386 CG ASP A 32 14.580 -5.942 1.457 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.512 -6.792 2.330 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.484 -5.128 1.365 1.00 0.00 O ATOM 0 H ASP A 32 11.516 -7.616 -1.365 1.00 0.00 H new ATOM 0 HA ASP A 32 13.674 -8.039 0.411 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.852 -5.492 -0.522 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.672 -5.231 0.747 1.00 0.00 H new ATOM 393 N ILE A 33 11.893 -8.353 2.119 1.00 0.00 N ATOM 394 CA ILE A 33 10.813 -8.654 3.054 1.00 0.00 C ATOM 395 C ILE A 33 9.965 -7.412 3.318 1.00 0.00 C ATOM 396 O ILE A 33 8.743 -7.495 3.428 1.00 0.00 O ATOM 397 CB ILE A 33 11.397 -9.164 4.377 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.646 -8.345 4.738 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.777 -10.640 4.234 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.785 -8.258 6.261 1.00 0.00 C ATOM 0 H ILE A 33 12.779 -8.812 2.331 1.00 0.00 H new ATOM 0 HA ILE A 33 10.180 -9.423 2.612 1.00 0.00 H new ATOM 0 HB ILE A 33 10.653 -9.056 5.166 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.534 -8.809 4.308 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.572 -7.344 4.312 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.192 -11.002 5.175 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.890 -11.221 3.981 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.520 -10.750 3.444 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.672 -7.676 6.513 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.903 -7.774 6.680 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.879 -9.262 6.676 1.00 0.00 H new ATOM 412 N GLU A 34 10.625 -6.263 3.419 1.00 0.00 N ATOM 413 CA GLU A 34 9.925 -5.010 3.677 1.00 0.00 C ATOM 414 C GLU A 34 9.202 -4.519 2.426 1.00 0.00 C ATOM 415 O GLU A 34 8.011 -4.212 2.468 1.00 0.00 O ATOM 416 CB GLU A 34 10.920 -3.945 4.151 1.00 0.00 C ATOM 417 CG GLU A 34 12.055 -4.614 4.933 1.00 0.00 C ATOM 418 CD GLU A 34 12.712 -3.607 5.872 1.00 0.00 C ATOM 419 OE1 GLU A 34 12.021 -3.091 6.734 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.897 -3.363 5.713 1.00 0.00 O ATOM 0 H GLU A 34 11.637 -6.173 3.327 1.00 0.00 H new ATOM 0 HA GLU A 34 9.183 -5.188 4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.324 -3.404 3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.413 -3.214 4.780 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.665 -5.456 5.506 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.796 -5.015 4.241 1.00 0.00 H new ATOM 427 N LEU A 35 9.926 -4.439 1.314 1.00 0.00 N ATOM 428 CA LEU A 35 9.331 -3.976 0.064 1.00 0.00 C ATOM 429 C LEU A 35 8.086 -4.798 -0.265 1.00 0.00 C ATOM 430 O LEU A 35 7.015 -4.246 -0.516 1.00 0.00 O ATOM 431 CB LEU A 35 10.346 -4.103 -1.085 1.00 0.00 C ATOM 432 CG LEU A 35 10.181 -2.950 -2.097 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.695 -2.717 -2.409 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.791 -1.657 -1.536 1.00 0.00 C ATOM 0 H LEU A 35 10.914 -4.685 1.252 1.00 0.00 H new ATOM 0 HA LEU A 35 9.049 -2.930 0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.359 -4.097 -0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.210 -5.059 -1.591 1.00 0.00 H new ATOM 0 HG LEU A 35 10.701 -3.226 -3.015 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.597 -1.900 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.266 -3.625 -2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.166 -2.460 -1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.667 -0.852 -2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.287 -1.390 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.853 -1.810 -1.341 1.00 0.00 H new ATOM 446 N LEU A 36 8.240 -6.118 -0.266 1.00 0.00 N ATOM 447 CA LEU A 36 7.125 -7.008 -0.573 1.00 0.00 C ATOM 448 C LEU A 36 6.041 -6.908 0.496 1.00 0.00 C ATOM 449 O LEU A 36 4.867 -6.718 0.180 1.00 0.00 O ATOM 450 CB LEU A 36 7.621 -8.452 -0.672 1.00 0.00 C ATOM 451 CG LEU A 36 8.872 -8.509 -1.556 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.282 -9.968 -1.763 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.573 -7.865 -2.916 1.00 0.00 C ATOM 0 H LEU A 36 9.119 -6.593 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 36 6.698 -6.705 -1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.848 -8.838 0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.840 -9.087 -1.089 1.00 0.00 H new ATOM 0 HG LEU A 36 9.683 -7.967 -1.070 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.172 -10.010 -2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.498 -10.426 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.469 -10.509 -2.248 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.464 -7.907 -3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.761 -8.405 -3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.281 -6.825 -2.770 1.00 0.00 H new ATOM 465 N ALA A 37 6.435 -7.036 1.759 1.00 0.00 N ATOM 466 CA ALA A 37 5.472 -6.953 2.852 1.00 0.00 C ATOM 467 C ALA A 37 4.657 -5.672 2.737 1.00 0.00 C ATOM 468 O ALA A 37 3.429 -5.693 2.836 1.00 0.00 O ATOM 469 CB ALA A 37 6.196 -6.981 4.199 1.00 0.00 C ATOM 0 H ALA A 37 7.400 -7.195 2.049 1.00 0.00 H new ATOM 0 HA ALA A 37 4.802 -7.811 2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.466 -6.918 5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.759 -7.910 4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.880 -6.135 4.262 1.00 0.00 H new ATOM 475 N ALA A 38 5.348 -4.558 2.519 1.00 0.00 N ATOM 476 CA ALA A 38 4.679 -3.271 2.386 1.00 0.00 C ATOM 477 C ALA A 38 3.813 -3.254 1.130 1.00 0.00 C ATOM 478 O ALA A 38 2.665 -2.806 1.161 1.00 0.00 O ATOM 479 CB ALA A 38 5.716 -2.147 2.316 1.00 0.00 C ATOM 0 H ALA A 38 6.364 -4.521 2.431 1.00 0.00 H new ATOM 0 HA ALA A 38 4.042 -3.116 3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.207 -1.188 2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.315 -2.147 3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.365 -2.304 1.455 1.00 0.00 H new ATOM 485 N CYS A 39 4.366 -3.751 0.028 1.00 0.00 N ATOM 486 CA CYS A 39 3.631 -3.793 -1.231 1.00 0.00 C ATOM 487 C CYS A 39 2.327 -4.562 -1.051 1.00 0.00 C ATOM 488 O CYS A 39 1.254 -4.081 -1.418 1.00 0.00 O ATOM 489 CB CYS A 39 4.477 -4.468 -2.313 1.00 0.00 C ATOM 490 SG CYS A 39 3.745 -4.149 -3.936 1.00 0.00 S ATOM 0 H CYS A 39 5.313 -4.127 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 39 3.406 -2.771 -1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.498 -4.088 -2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.531 -5.541 -2.131 1.00 0.00 H new ATOM 0 HG CYS A 39 4.688 -3.915 -4.799 1.00 0.00 H new ATOM 496 N ARG A 40 2.429 -5.758 -0.480 1.00 0.00 N ATOM 497 CA ARG A 40 1.253 -6.587 -0.250 1.00 0.00 C ATOM 498 C ARG A 40 0.243 -5.846 0.619 1.00 0.00 C ATOM 499 O ARG A 40 -0.949 -5.812 0.313 1.00 0.00 O ATOM 500 CB ARG A 40 1.663 -7.892 0.437 1.00 0.00 C ATOM 501 CG ARG A 40 2.363 -8.806 -0.573 1.00 0.00 C ATOM 502 CD ARG A 40 3.188 -9.859 0.173 1.00 0.00 C ATOM 503 NE ARG A 40 2.541 -10.208 1.432 1.00 0.00 N ATOM 504 CZ ARG A 40 1.513 -11.050 1.466 1.00 0.00 C ATOM 505 NH1 ARG A 40 1.065 -11.579 0.359 1.00 0.00 N ATOM 506 NH2 ARG A 40 0.951 -11.349 2.605 1.00 0.00 N ATOM 0 H ARG A 40 3.308 -6.172 -0.170 1.00 0.00 H new ATOM 0 HA ARG A 40 0.792 -6.813 -1.212 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.329 -7.681 1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.785 -8.391 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.625 -9.292 -1.211 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.009 -8.218 -1.224 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.299 -10.749 -0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.191 -9.477 0.365 1.00 0.00 H new ATOM 0 HE ARG A 40 2.883 -9.799 2.302 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.504 -11.346 -0.532 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.276 -12.225 0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.300 -10.937 3.470 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.162 -11.995 2.630 1.00 0.00 H new ATOM 520 N GLU A 41 0.728 -5.251 1.704 1.00 0.00 N ATOM 521 CA GLU A 41 -0.143 -4.510 2.609 1.00 0.00 C ATOM 522 C GLU A 41 -0.921 -3.445 1.844 1.00 0.00 C ATOM 523 O GLU A 41 -2.110 -3.240 2.081 1.00 0.00 O ATOM 524 CB GLU A 41 0.689 -3.847 3.710 1.00 0.00 C ATOM 525 CG GLU A 41 1.150 -4.907 4.714 1.00 0.00 C ATOM 526 CD GLU A 41 -0.001 -5.285 5.639 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.509 -4.403 6.313 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.360 -6.451 5.661 1.00 0.00 O ATOM 0 H GLU A 41 1.711 -5.267 1.976 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.849 -5.208 3.060 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.552 -3.344 3.274 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.098 -3.084 4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.507 -5.790 4.184 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.987 -4.526 5.299 1.00 0.00 H new ATOM 535 N GLU A 42 -0.239 -2.772 0.922 1.00 0.00 N ATOM 536 CA GLU A 42 -0.875 -1.729 0.125 1.00 0.00 C ATOM 537 C GLU A 42 -1.971 -2.325 -0.754 1.00 0.00 C ATOM 538 O GLU A 42 -3.097 -1.826 -0.782 1.00 0.00 O ATOM 539 CB GLU A 42 0.166 -1.035 -0.755 1.00 0.00 C ATOM 540 CG GLU A 42 1.026 -0.108 0.105 1.00 0.00 C ATOM 541 CD GLU A 42 0.223 1.124 0.509 1.00 0.00 C ATOM 542 OE1 GLU A 42 0.257 2.096 -0.227 1.00 0.00 O ATOM 543 OE2 GLU A 42 -0.414 1.076 1.548 1.00 0.00 O ATOM 0 H GLU A 42 0.746 -2.929 0.709 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.321 -1.000 0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.794 -1.777 -1.248 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.329 -0.464 -1.541 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.368 -0.637 0.995 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.916 0.193 -0.448 1.00 0.00 H new