USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 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 (180deg=-0.37) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 97:sc= 0.918 USER MOD Single : A 28 ASN : amide:sc= -8.2! C(o=-8.2!,f=-6.1!) USER MOD Single : A 29 THR OG1 : rot -49:sc= -0.595 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.298 USER MOD Single : A 39 CYS SG : rot -68:sc= -4.58! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 4.812 4.549 2.691 1.00 0.00 N ATOM 100 CA LEU A 15 4.217 4.568 1.357 1.00 0.00 C ATOM 101 C LEU A 15 2.887 5.315 1.382 1.00 0.00 C ATOM 102 O LEU A 15 1.836 4.737 1.106 1.00 0.00 O ATOM 103 CB LEU A 15 3.982 3.137 0.862 1.00 0.00 C ATOM 104 CG LEU A 15 5.255 2.301 1.040 1.00 0.00 C ATOM 105 CD1 LEU A 15 4.923 0.823 0.838 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.306 2.728 0.009 1.00 0.00 C ATOM 0 HA LEU A 15 4.905 5.077 0.682 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.160 2.683 1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.691 3.151 -0.188 1.00 0.00 H new ATOM 0 HG LEU A 15 5.650 2.457 2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.827 0.227 0.964 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.179 0.514 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.527 0.673 -0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.208 2.131 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.913 2.575 -0.996 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.545 3.782 0.149 1.00 0.00 H new ATOM 118 N SER A 16 2.940 6.604 1.712 1.00 0.00 N ATOM 119 CA SER A 16 1.732 7.421 1.768 1.00 0.00 C ATOM 120 C SER A 16 0.789 7.054 0.625 1.00 0.00 C ATOM 121 O SER A 16 -0.391 6.779 0.843 1.00 0.00 O ATOM 122 CB SER A 16 2.098 8.903 1.674 1.00 0.00 C ATOM 123 OG SER A 16 1.002 9.624 1.130 1.00 0.00 O ATOM 0 H SER A 16 3.800 7.101 1.943 1.00 0.00 H new ATOM 0 HA SER A 16 1.230 7.232 2.717 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.349 9.291 2.661 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.980 9.032 1.047 1.00 0.00 H new ATOM 0 HG SER A 16 1.233 10.574 1.070 1.00 0.00 H new ATOM 129 N LYS A 17 1.326 7.041 -0.589 1.00 0.00 N ATOM 130 CA LYS A 17 0.535 6.693 -1.761 1.00 0.00 C ATOM 131 C LYS A 17 1.457 6.382 -2.935 1.00 0.00 C ATOM 132 O LYS A 17 2.338 7.172 -3.270 1.00 0.00 O ATOM 133 CB LYS A 17 -0.400 7.855 -2.123 1.00 0.00 C ATOM 134 CG LYS A 17 -1.706 7.313 -2.717 1.00 0.00 C ATOM 135 CD LYS A 17 -1.397 6.432 -3.931 1.00 0.00 C ATOM 136 CE LYS A 17 -2.636 6.336 -4.824 1.00 0.00 C ATOM 137 NZ LYS A 17 -3.799 5.876 -4.013 1.00 0.00 N ATOM 0 H LYS A 17 2.301 7.266 -0.786 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.065 5.811 -1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.614 8.450 -1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.088 8.516 -2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.246 6.737 -1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.353 8.139 -3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.562 6.850 -4.494 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.094 5.437 -3.604 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.852 7.307 -5.270 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.453 5.641 -5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.537 5.505 -4.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.492 5.126 -3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.180 6.675 -3.467 1.00 0.00 H new ATOM 151 N TRP A 18 1.247 5.225 -3.557 1.00 0.00 N ATOM 152 CA TRP A 18 2.062 4.806 -4.694 1.00 0.00 C ATOM 153 C TRP A 18 1.170 4.563 -5.910 1.00 0.00 C ATOM 154 O TRP A 18 -0.039 4.378 -5.776 1.00 0.00 O ATOM 155 CB TRP A 18 2.808 3.508 -4.346 1.00 0.00 C ATOM 156 CG TRP A 18 4.181 3.803 -3.820 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.515 4.847 -3.028 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.409 3.045 -4.033 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.869 4.782 -2.747 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.464 3.689 -3.343 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.706 1.876 -4.753 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.766 3.188 -3.369 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.014 1.370 -4.781 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.043 2.024 -4.090 1.00 0.00 C ATOM 0 H TRP A 18 0.519 4.561 -3.293 1.00 0.00 H new ATOM 0 HA TRP A 18 2.782 5.592 -4.923 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.242 2.947 -3.602 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.882 2.878 -5.232 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.836 5.608 -2.673 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.366 5.460 -2.169 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.921 1.363 -5.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.555 3.697 -2.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.229 0.471 -5.339 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.048 1.629 -4.115 1.00 0.00 H new ATOM 175 N LYS A 19 1.773 4.556 -7.096 1.00 0.00 N ATOM 176 CA LYS A 19 1.020 4.326 -8.325 1.00 0.00 C ATOM 177 C LYS A 19 1.056 2.845 -8.696 1.00 0.00 C ATOM 178 O LYS A 19 1.901 2.093 -8.211 1.00 0.00 O ATOM 179 CB LYS A 19 1.607 5.161 -9.467 1.00 0.00 C ATOM 180 CG LYS A 19 1.596 6.648 -9.083 1.00 0.00 C ATOM 181 CD LYS A 19 2.944 7.036 -8.470 1.00 0.00 C ATOM 182 CE LYS A 19 2.900 8.498 -8.020 1.00 0.00 C ATOM 183 NZ LYS A 19 4.206 8.869 -7.409 1.00 0.00 N ATOM 0 H LYS A 19 2.773 4.706 -7.232 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.015 4.626 -8.161 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.626 4.838 -9.679 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.028 5.007 -10.377 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.397 7.259 -9.964 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.793 6.843 -8.372 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.169 6.390 -7.621 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.741 6.893 -9.199 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.688 9.145 -8.871 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.095 8.644 -7.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.176 9.863 -7.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.391 8.259 -6.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.965 8.745 -8.109 1.00 0.00 H new ATOM 197 N TYR A 20 0.130 2.433 -9.556 1.00 0.00 N ATOM 198 CA TYR A 20 0.065 1.039 -9.982 1.00 0.00 C ATOM 199 C TYR A 20 1.317 0.655 -10.767 1.00 0.00 C ATOM 200 O TYR A 20 1.855 -0.441 -10.601 1.00 0.00 O ATOM 201 CB TYR A 20 -1.173 0.818 -10.852 1.00 0.00 C ATOM 202 CG TYR A 20 -1.160 1.795 -12.004 1.00 0.00 C ATOM 203 CD1 TYR A 20 -0.439 1.498 -13.167 1.00 0.00 C ATOM 204 CD2 TYR A 20 -1.869 2.999 -11.907 1.00 0.00 C ATOM 205 CE1 TYR A 20 -0.428 2.405 -14.233 1.00 0.00 C ATOM 206 CE2 TYR A 20 -1.856 3.905 -12.975 1.00 0.00 C ATOM 207 CZ TYR A 20 -1.136 3.608 -14.138 1.00 0.00 C ATOM 208 OH TYR A 20 -1.125 4.501 -15.189 1.00 0.00 O ATOM 0 H TYR A 20 -0.580 3.038 -9.969 1.00 0.00 H new ATOM 0 HA TYR A 20 0.003 0.411 -9.093 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.188 -0.205 -11.229 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.077 0.952 -10.258 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.108 0.570 -13.241 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.425 3.228 -11.010 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.128 2.176 -15.130 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.402 4.834 -12.901 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.668 5.284 -14.959 1.00 0.00 H new ATOM 218 N ALA A 21 1.769 1.564 -11.623 1.00 0.00 N ATOM 219 CA ALA A 21 2.952 1.314 -12.441 1.00 0.00 C ATOM 220 C ALA A 21 4.159 0.965 -11.574 1.00 0.00 C ATOM 221 O ALA A 21 4.751 -0.103 -11.723 1.00 0.00 O ATOM 222 CB ALA A 21 3.270 2.549 -13.284 1.00 0.00 C ATOM 0 H ALA A 21 1.338 2.477 -11.769 1.00 0.00 H new ATOM 0 HA ALA A 21 2.739 0.466 -13.092 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.154 2.357 -13.892 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.424 2.774 -13.934 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.459 3.399 -12.628 1.00 0.00 H new ATOM 228 N GLU A 22 4.528 1.876 -10.678 1.00 0.00 N ATOM 229 CA GLU A 22 5.677 1.650 -9.808 1.00 0.00 C ATOM 230 C GLU A 22 5.441 0.457 -8.886 1.00 0.00 C ATOM 231 O GLU A 22 6.360 -0.317 -8.619 1.00 0.00 O ATOM 232 CB GLU A 22 5.958 2.899 -8.969 1.00 0.00 C ATOM 233 CG GLU A 22 4.761 3.191 -8.067 1.00 0.00 C ATOM 234 CD GLU A 22 4.945 4.539 -7.380 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.543 5.413 -7.986 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.483 4.679 -6.260 1.00 0.00 O ATOM 0 H GLU A 22 4.054 2.768 -10.536 1.00 0.00 H new ATOM 0 HA GLU A 22 6.539 1.435 -10.440 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.853 2.750 -8.365 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.151 3.751 -9.621 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.844 3.195 -8.656 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.657 2.404 -7.320 1.00 0.00 H new ATOM 243 N LEU A 23 4.213 0.310 -8.399 1.00 0.00 N ATOM 244 CA LEU A 23 3.893 -0.800 -7.507 1.00 0.00 C ATOM 245 C LEU A 23 4.295 -2.126 -8.149 1.00 0.00 C ATOM 246 O LEU A 23 5.066 -2.897 -7.575 1.00 0.00 O ATOM 247 CB LEU A 23 2.387 -0.812 -7.203 1.00 0.00 C ATOM 248 CG LEU A 23 2.116 -0.160 -5.841 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.666 0.326 -5.785 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.350 -1.183 -4.725 1.00 0.00 C ATOM 0 H LEU A 23 3.433 0.935 -8.603 1.00 0.00 H new ATOM 0 HA LEU A 23 4.448 -0.671 -6.578 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.847 -0.277 -7.984 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.017 -1.837 -7.204 1.00 0.00 H new ATOM 0 HG LEU A 23 2.790 0.686 -5.707 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.475 0.789 -4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.496 1.056 -6.576 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.007 -0.520 -5.922 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.157 -0.718 -3.758 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.677 -2.030 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.383 -1.530 -4.761 1.00 0.00 H new ATOM 262 N ARG A 24 3.771 -2.382 -9.341 1.00 0.00 N ATOM 263 CA ARG A 24 4.082 -3.619 -10.049 1.00 0.00 C ATOM 264 C ARG A 24 5.568 -3.696 -10.376 1.00 0.00 C ATOM 265 O ARG A 24 6.221 -4.707 -10.119 1.00 0.00 O ATOM 266 CB ARG A 24 3.265 -3.700 -11.343 1.00 0.00 C ATOM 267 CG ARG A 24 3.209 -5.151 -11.825 1.00 0.00 C ATOM 268 CD ARG A 24 2.374 -5.236 -13.106 1.00 0.00 C ATOM 269 NE ARG A 24 1.890 -6.598 -13.301 1.00 0.00 N ATOM 270 CZ ARG A 24 2.724 -7.591 -13.585 1.00 0.00 C ATOM 271 NH1 ARG A 24 4.004 -7.359 -13.694 1.00 0.00 N ATOM 272 NH2 ARG A 24 2.265 -8.801 -13.752 1.00 0.00 N ATOM 0 H ARG A 24 3.134 -1.757 -9.835 1.00 0.00 H new ATOM 0 HA ARG A 24 3.824 -4.458 -9.403 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.256 -3.324 -11.172 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.715 -3.069 -12.109 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.217 -5.522 -12.011 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.773 -5.785 -11.052 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.531 -4.548 -13.046 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.975 -4.930 -13.962 1.00 0.00 H new ATOM 0 HE ARG A 24 0.892 -6.791 -13.218 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.364 -6.414 -13.561 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.644 -8.123 -13.912 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.265 -8.984 -13.664 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.906 -9.564 -13.970 1.00 0.00 H new ATOM 286 N ASP A 25 6.099 -2.622 -10.947 1.00 0.00 N ATOM 287 CA ASP A 25 7.509 -2.590 -11.306 1.00 0.00 C ATOM 288 C ASP A 25 8.386 -2.876 -10.092 1.00 0.00 C ATOM 289 O ASP A 25 9.233 -3.767 -10.122 1.00 0.00 O ATOM 290 CB ASP A 25 7.868 -1.219 -11.884 1.00 0.00 C ATOM 291 CG ASP A 25 9.226 -1.284 -12.577 1.00 0.00 C ATOM 292 OD1 ASP A 25 10.221 -1.059 -11.909 1.00 0.00 O ATOM 293 OD2 ASP A 25 9.250 -1.558 -13.765 1.00 0.00 O ATOM 0 H ASP A 25 5.581 -1.772 -11.169 1.00 0.00 H new ATOM 0 HA ASP A 25 7.688 -3.362 -12.054 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.103 -0.903 -12.593 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.892 -0.475 -11.088 1.00 0.00 H new ATOM 298 N THR A 26 8.181 -2.113 -9.026 1.00 0.00 N ATOM 299 CA THR A 26 8.967 -2.292 -7.810 1.00 0.00 C ATOM 300 C THR A 26 8.826 -3.709 -7.261 1.00 0.00 C ATOM 301 O THR A 26 9.783 -4.264 -6.718 1.00 0.00 O ATOM 302 CB THR A 26 8.521 -1.289 -6.745 1.00 0.00 C ATOM 303 OG1 THR A 26 8.341 -0.014 -7.345 1.00 0.00 O ATOM 304 CG2 THR A 26 9.591 -1.199 -5.656 1.00 0.00 C ATOM 0 H THR A 26 7.484 -1.370 -8.977 1.00 0.00 H new ATOM 0 HA THR A 26 10.014 -2.122 -8.062 1.00 0.00 H new ATOM 0 HB THR A 26 7.580 -1.616 -6.302 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.394 0.115 -7.560 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.276 -0.485 -4.895 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.729 -2.179 -5.199 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.532 -0.869 -6.097 1.00 0.00 H new ATOM 312 N ILE A 27 7.637 -4.291 -7.390 1.00 0.00 N ATOM 313 CA ILE A 27 7.413 -5.641 -6.882 1.00 0.00 C ATOM 314 C ILE A 27 8.005 -6.683 -7.833 1.00 0.00 C ATOM 315 O ILE A 27 8.268 -7.818 -7.432 1.00 0.00 O ATOM 316 CB ILE A 27 5.904 -5.889 -6.672 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.681 -6.554 -5.308 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.342 -6.796 -7.776 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.214 -6.975 -5.168 1.00 0.00 C ATOM 0 H ILE A 27 6.827 -3.858 -7.834 1.00 0.00 H new ATOM 0 HA ILE A 27 7.917 -5.737 -5.920 1.00 0.00 H new ATOM 0 HB ILE A 27 5.387 -4.930 -6.710 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.330 -7.424 -5.207 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.948 -5.863 -4.508 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.277 -6.957 -7.608 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.488 -6.321 -8.746 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.861 -7.754 -7.759 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.062 -7.447 -4.197 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.574 -6.096 -5.249 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.961 -7.682 -5.958 1.00 0.00 H new ATOM 331 N ASN A 28 8.208 -6.296 -9.090 1.00 0.00 N ATOM 332 CA ASN A 28 8.764 -7.215 -10.082 1.00 0.00 C ATOM 333 C ASN A 28 10.224 -6.875 -10.390 1.00 0.00 C ATOM 334 O ASN A 28 10.882 -7.578 -11.156 1.00 0.00 O ATOM 335 CB ASN A 28 7.921 -7.169 -11.369 1.00 0.00 C ATOM 336 CG ASN A 28 8.664 -6.434 -12.479 1.00 0.00 C ATOM 337 OD1 ASN A 28 8.845 -6.974 -13.571 1.00 0.00 O ATOM 338 ND2 ASN A 28 9.107 -5.227 -12.264 1.00 0.00 N ATOM 0 H ASN A 28 7.999 -5.363 -9.444 1.00 0.00 H new ATOM 0 HA ASN A 28 8.734 -8.224 -9.671 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.687 -8.183 -11.692 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.972 -6.671 -11.170 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.605 -4.728 -13.001 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.956 -4.782 -11.359 1.00 0.00 H new ATOM 345 N THR A 29 10.725 -5.798 -9.786 1.00 0.00 N ATOM 346 CA THR A 29 12.112 -5.385 -10.004 1.00 0.00 C ATOM 347 C THR A 29 12.901 -5.474 -8.704 1.00 0.00 C ATOM 348 O THR A 29 13.994 -6.037 -8.665 1.00 0.00 O ATOM 349 CB THR A 29 12.166 -3.945 -10.532 1.00 0.00 C ATOM 350 OG1 THR A 29 11.408 -3.103 -9.675 1.00 0.00 O ATOM 351 CG2 THR A 29 11.591 -3.879 -11.956 1.00 0.00 C ATOM 0 H THR A 29 10.198 -5.201 -9.148 1.00 0.00 H new ATOM 0 HA THR A 29 12.554 -6.055 -10.742 1.00 0.00 H new ATOM 0 HB THR A 29 13.204 -3.612 -10.555 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.531 -3.509 -9.510 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.635 -2.852 -12.319 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.175 -4.522 -12.614 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.554 -4.216 -11.946 1.00 0.00 H new ATOM 359 N SER A 30 12.335 -4.917 -7.638 1.00 0.00 N ATOM 360 CA SER A 30 12.989 -4.940 -6.335 1.00 0.00 C ATOM 361 C SER A 30 12.529 -6.157 -5.539 1.00 0.00 C ATOM 362 O SER A 30 11.546 -6.807 -5.894 1.00 0.00 O ATOM 363 CB SER A 30 12.659 -3.656 -5.567 1.00 0.00 C ATOM 364 OG SER A 30 13.733 -2.736 -5.714 1.00 0.00 O ATOM 0 H SER A 30 11.430 -4.447 -7.650 1.00 0.00 H new ATOM 0 HA SER A 30 14.068 -5.002 -6.480 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.735 -3.219 -5.945 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.497 -3.880 -4.513 1.00 0.00 H new ATOM 0 HG SER A 30 13.527 -1.912 -5.226 1.00 0.00 H new ATOM 370 N CYS A 31 13.245 -6.461 -4.461 1.00 0.00 N ATOM 371 CA CYS A 31 12.892 -7.605 -3.627 1.00 0.00 C ATOM 372 C CYS A 31 13.443 -7.434 -2.218 1.00 0.00 C ATOM 373 O CYS A 31 14.647 -7.257 -2.025 1.00 0.00 O ATOM 374 CB CYS A 31 13.449 -8.889 -4.242 1.00 0.00 C ATOM 375 SG CYS A 31 12.907 -10.312 -3.261 1.00 0.00 S ATOM 0 H CYS A 31 14.063 -5.939 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 31 11.805 -7.668 -3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.105 -8.991 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.538 -8.848 -4.272 1.00 0.00 H new ATOM 0 HG CYS A 31 13.378 -11.405 -3.784 1.00 0.00 H new ATOM 381 N ASP A 32 12.553 -7.494 -1.234 1.00 0.00 N ATOM 382 CA ASP A 32 12.950 -7.352 0.161 1.00 0.00 C ATOM 383 C ASP A 32 11.750 -7.594 1.071 1.00 0.00 C ATOM 384 O ASP A 32 10.677 -7.030 0.859 1.00 0.00 O ATOM 385 CB ASP A 32 13.520 -5.950 0.414 1.00 0.00 C ATOM 386 CG ASP A 32 14.630 -6.012 1.460 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.522 -6.828 2.360 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.570 -5.243 1.344 1.00 0.00 O ATOM 0 H ASP A 32 11.554 -7.640 -1.376 1.00 0.00 H new ATOM 0 HA ASP A 32 13.722 -8.090 0.381 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.909 -5.535 -0.516 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.727 -5.283 0.754 1.00 0.00 H new ATOM 393 N ILE A 33 11.937 -8.436 2.083 1.00 0.00 N ATOM 394 CA ILE A 33 10.861 -8.745 3.016 1.00 0.00 C ATOM 395 C ILE A 33 10.025 -7.500 3.310 1.00 0.00 C ATOM 396 O ILE A 33 8.803 -7.577 3.435 1.00 0.00 O ATOM 397 CB ILE A 33 11.446 -9.286 4.326 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.698 -8.479 4.703 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.822 -10.760 4.148 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.841 -8.425 6.226 1.00 0.00 C ATOM 0 H ILE A 33 12.818 -8.913 2.276 1.00 0.00 H new ATOM 0 HA ILE A 33 10.220 -9.500 2.561 1.00 0.00 H new ATOM 0 HB ILE A 33 10.704 -9.194 5.119 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.583 -8.937 4.261 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.626 -7.469 4.299 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.238 -11.144 5.079 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.933 -11.333 3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.563 -10.853 3.354 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.730 -7.852 6.488 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.961 -7.947 6.657 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.933 -9.438 6.619 1.00 0.00 H new ATOM 412 N GLU A 34 10.695 -6.357 3.421 1.00 0.00 N ATOM 413 CA GLU A 34 10.007 -5.103 3.706 1.00 0.00 C ATOM 414 C GLU A 34 9.283 -4.580 2.466 1.00 0.00 C ATOM 415 O GLU A 34 8.092 -4.271 2.521 1.00 0.00 O ATOM 416 CB GLU A 34 11.016 -4.059 4.199 1.00 0.00 C ATOM 417 CG GLU A 34 12.143 -4.758 4.968 1.00 0.00 C ATOM 418 CD GLU A 34 12.794 -3.785 5.946 1.00 0.00 C ATOM 419 OE1 GLU A 34 12.224 -3.564 7.001 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.855 -3.273 5.625 1.00 0.00 O ATOM 0 H GLU A 34 11.706 -6.273 3.319 1.00 0.00 H new ATOM 0 HA GLU A 34 9.264 -5.288 4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.427 -3.507 3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.519 -3.333 4.842 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.746 -5.617 5.508 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.889 -5.137 4.270 1.00 0.00 H new ATOM 427 N LEU A 35 10.003 -4.481 1.353 1.00 0.00 N ATOM 428 CA LEU A 35 9.403 -3.990 0.116 1.00 0.00 C ATOM 429 C LEU A 35 8.156 -4.803 -0.219 1.00 0.00 C ATOM 430 O LEU A 35 7.083 -4.246 -0.452 1.00 0.00 O ATOM 431 CB LEU A 35 10.413 -4.097 -1.040 1.00 0.00 C ATOM 432 CG LEU A 35 10.242 -2.933 -2.040 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.755 -2.672 -2.318 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.886 -1.653 -1.486 1.00 0.00 C ATOM 0 H LEU A 35 10.989 -4.730 1.281 1.00 0.00 H new ATOM 0 HA LEU A 35 9.125 -2.945 0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.428 -4.092 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.279 -5.047 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 35 10.736 -3.214 -2.971 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.656 -1.848 -3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.301 -3.569 -2.740 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.251 -2.414 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.757 -0.842 -2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.409 -1.384 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.949 -1.824 -1.319 1.00 0.00 H new ATOM 446 N LEU A 36 8.309 -6.124 -0.247 1.00 0.00 N ATOM 447 CA LEU A 36 7.194 -7.010 -0.561 1.00 0.00 C ATOM 448 C LEU A 36 6.111 -6.923 0.508 1.00 0.00 C ATOM 449 O LEU A 36 4.933 -6.749 0.194 1.00 0.00 O ATOM 450 CB LEU A 36 7.691 -8.453 -0.677 1.00 0.00 C ATOM 451 CG LEU A 36 8.938 -8.498 -1.564 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.382 -9.950 -1.744 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.620 -7.886 -2.933 1.00 0.00 C ATOM 0 H LEU A 36 9.190 -6.602 -0.057 1.00 0.00 H new ATOM 0 HA LEU A 36 6.765 -6.695 -1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.922 -8.849 0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.909 -9.085 -1.099 1.00 0.00 H new ATOM 0 HG LEU A 36 9.738 -7.928 -1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.270 -9.983 -2.375 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.612 -10.383 -0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.581 -10.520 -2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.510 -7.919 -3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.819 -8.452 -3.407 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.305 -6.850 -2.804 1.00 0.00 H new ATOM 465 N ALA A 37 6.508 -7.040 1.772 1.00 0.00 N ATOM 466 CA ALA A 37 5.545 -6.970 2.865 1.00 0.00 C ATOM 467 C ALA A 37 4.710 -5.701 2.747 1.00 0.00 C ATOM 468 O ALA A 37 3.481 -5.744 2.813 1.00 0.00 O ATOM 469 CB ALA A 37 6.272 -6.982 4.211 1.00 0.00 C ATOM 0 H ALA A 37 7.476 -7.182 2.062 1.00 0.00 H new ATOM 0 HA ALA A 37 4.889 -7.838 2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.542 -6.929 5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.851 -7.901 4.304 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.942 -6.124 4.270 1.00 0.00 H new ATOM 475 N ALA A 38 5.387 -4.572 2.567 1.00 0.00 N ATOM 476 CA ALA A 38 4.698 -3.294 2.435 1.00 0.00 C ATOM 477 C ALA A 38 3.839 -3.286 1.173 1.00 0.00 C ATOM 478 O ALA A 38 2.690 -2.846 1.198 1.00 0.00 O ATOM 479 CB ALA A 38 5.718 -2.156 2.376 1.00 0.00 C ATOM 0 H ALA A 38 6.404 -4.516 2.510 1.00 0.00 H new ATOM 0 HA ALA A 38 4.053 -3.152 3.302 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.196 -1.204 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.311 -2.151 3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.375 -2.300 1.518 1.00 0.00 H new ATOM 485 N CYS A 39 4.404 -3.778 0.074 1.00 0.00 N ATOM 486 CA CYS A 39 3.676 -3.826 -1.188 1.00 0.00 C ATOM 487 C CYS A 39 2.369 -4.593 -1.014 1.00 0.00 C ATOM 488 O CYS A 39 1.301 -4.118 -1.400 1.00 0.00 O ATOM 489 CB CYS A 39 4.528 -4.506 -2.264 1.00 0.00 C ATOM 490 SG CYS A 39 3.834 -4.149 -3.896 1.00 0.00 S ATOM 0 H CYS A 39 5.355 -4.146 0.032 1.00 0.00 H new ATOM 0 HA CYS A 39 3.454 -2.805 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.556 -4.149 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.555 -5.583 -2.096 1.00 0.00 H new ATOM 0 HG CYS A 39 2.686 -4.746 -4.019 1.00 0.00 H new ATOM 496 N ARG A 40 2.464 -5.782 -0.426 1.00 0.00 N ATOM 497 CA ARG A 40 1.285 -6.608 -0.200 1.00 0.00 C ATOM 498 C ARG A 40 0.275 -5.862 0.665 1.00 0.00 C ATOM 499 O ARG A 40 -0.919 -5.838 0.362 1.00 0.00 O ATOM 500 CB ARG A 40 1.684 -7.914 0.488 1.00 0.00 C ATOM 501 CG ARG A 40 0.449 -8.802 0.656 1.00 0.00 C ATOM 502 CD ARG A 40 0.883 -10.210 1.065 1.00 0.00 C ATOM 503 NE ARG A 40 1.484 -10.902 -0.071 1.00 0.00 N ATOM 504 CZ ARG A 40 2.183 -12.019 0.097 1.00 0.00 C ATOM 505 NH1 ARG A 40 2.342 -12.516 1.294 1.00 0.00 N ATOM 506 NH2 ARG A 40 2.711 -12.620 -0.934 1.00 0.00 N ATOM 0 H ARG A 40 3.339 -6.192 -0.100 1.00 0.00 H new ATOM 0 HA ARG A 40 0.829 -6.834 -1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.440 -8.432 -0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.129 -7.704 1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.214 -8.381 1.411 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.114 -8.840 -0.277 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.598 -10.154 1.886 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.023 -10.772 1.429 1.00 0.00 H new ATOM 0 HE ARG A 40 1.365 -10.521 -1.010 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.929 -12.047 2.100 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.879 -13.374 1.423 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.587 -12.232 -1.869 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.248 -13.478 -0.805 1.00 0.00 H new ATOM 520 N GLU A 41 0.761 -5.251 1.740 1.00 0.00 N ATOM 521 CA GLU A 41 -0.110 -4.504 2.639 1.00 0.00 C ATOM 522 C GLU A 41 -0.897 -3.454 1.860 1.00 0.00 C ATOM 523 O GLU A 41 -2.089 -3.257 2.094 1.00 0.00 O ATOM 524 CB GLU A 41 0.720 -3.821 3.727 1.00 0.00 C ATOM 525 CG GLU A 41 1.195 -4.866 4.739 1.00 0.00 C ATOM 526 CD GLU A 41 0.031 -5.299 5.627 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.505 -4.452 6.323 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.307 -6.471 5.594 1.00 0.00 O ATOM 0 H GLU A 41 1.745 -5.258 2.008 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.808 -5.200 3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.577 -3.315 3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.124 -3.058 4.228 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.606 -5.730 4.217 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.997 -4.453 5.351 1.00 0.00 H new ATOM 535 N GLU A 42 -0.220 -2.784 0.932 1.00 0.00 N ATOM 536 CA GLU A 42 -0.866 -1.759 0.122 1.00 0.00 C ATOM 537 C GLU A 42 -1.948 -2.379 -0.757 1.00 0.00 C ATOM 538 O GLU A 42 -3.080 -1.894 -0.800 1.00 0.00 O ATOM 539 CB GLU A 42 0.169 -1.057 -0.760 1.00 0.00 C ATOM 540 CG GLU A 42 1.118 -0.241 0.120 1.00 0.00 C ATOM 541 CD GLU A 42 0.400 0.990 0.661 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.677 1.285 0.170 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.937 1.619 1.558 1.00 0.00 O ATOM 0 H GLU A 42 0.768 -2.931 0.724 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.325 -1.030 0.790 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.731 -1.792 -1.335 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.330 -0.405 -1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.478 -0.854 0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.992 0.062 -0.457 1.00 0.00 H new