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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -161:sc= -0.0862 (180deg=-0.713) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 102:sc= 0.809 USER MOD Single : A 28 ASN :FLIP amide:sc= -5.86! C(o=-7.9!,f=-5.9!) USER MOD Single : A 29 THR OG1 : rot -49:sc= -0.581 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.507 USER MOD Single : A 39 CYS SG : rot -69:sc= -4.75! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 5.378 4.804 2.529 1.00 0.00 N ATOM 100 CA LEU A 15 4.708 4.778 1.231 1.00 0.00 C ATOM 101 C LEU A 15 3.406 5.570 1.288 1.00 0.00 C ATOM 102 O LEU A 15 2.329 5.030 1.037 1.00 0.00 O ATOM 103 CB LEU A 15 4.399 3.332 0.821 1.00 0.00 C ATOM 104 CG LEU A 15 5.619 2.438 1.068 1.00 0.00 C ATOM 105 CD1 LEU A 15 5.197 0.970 0.982 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.689 2.718 0.009 1.00 0.00 C ATOM 0 HA LEU A 15 5.374 5.230 0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.546 2.960 1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.121 3.297 -0.232 1.00 0.00 H new ATOM 0 HG LEU A 15 6.025 2.648 2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.063 0.332 1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.437 0.765 1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.790 0.766 -0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.554 2.080 0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.284 2.510 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.991 3.764 0.065 1.00 0.00 H new ATOM 118 N SER A 16 3.510 6.856 1.620 1.00 0.00 N ATOM 119 CA SER A 16 2.330 7.713 1.703 1.00 0.00 C ATOM 120 C SER A 16 1.353 7.383 0.580 1.00 0.00 C ATOM 121 O SER A 16 0.165 7.165 0.818 1.00 0.00 O ATOM 122 CB SER A 16 2.744 9.182 1.607 1.00 0.00 C ATOM 123 OG SER A 16 1.656 9.944 1.102 1.00 0.00 O ATOM 0 H SER A 16 4.391 7.323 1.834 1.00 0.00 H new ATOM 0 HA SER A 16 1.840 7.537 2.661 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.039 9.554 2.588 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.610 9.286 0.953 1.00 0.00 H new ATOM 0 HG SER A 16 1.917 10.887 1.041 1.00 0.00 H new ATOM 129 N LYS A 17 1.869 7.332 -0.644 1.00 0.00 N ATOM 130 CA LYS A 17 1.045 7.010 -1.800 1.00 0.00 C ATOM 131 C LYS A 17 1.935 6.643 -2.982 1.00 0.00 C ATOM 132 O LYS A 17 2.853 7.385 -3.333 1.00 0.00 O ATOM 133 CB LYS A 17 0.162 8.208 -2.163 1.00 0.00 C ATOM 134 CG LYS A 17 -0.601 7.927 -3.462 1.00 0.00 C ATOM 135 CD LYS A 17 -1.387 6.618 -3.332 1.00 0.00 C ATOM 136 CE LYS A 17 -2.533 6.603 -4.344 1.00 0.00 C ATOM 137 NZ LYS A 17 -3.207 5.274 -4.313 1.00 0.00 N ATOM 0 H LYS A 17 2.850 7.509 -0.859 1.00 0.00 H new ATOM 0 HA LYS A 17 0.406 6.161 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.542 8.409 -1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.777 9.101 -2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.282 8.750 -3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.097 7.861 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.727 5.768 -3.503 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.781 6.518 -2.321 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.249 7.391 -4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.151 6.806 -5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.986 5.264 -5.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.521 4.531 -4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.585 5.098 -3.360 1.00 0.00 H new ATOM 151 N TRP A 18 1.657 5.494 -3.590 1.00 0.00 N ATOM 152 CA TRP A 18 2.438 5.024 -4.733 1.00 0.00 C ATOM 153 C TRP A 18 1.526 4.830 -5.944 1.00 0.00 C ATOM 154 O TRP A 18 0.303 4.791 -5.810 1.00 0.00 O ATOM 155 CB TRP A 18 3.113 3.689 -4.381 1.00 0.00 C ATOM 156 CG TRP A 18 4.502 3.916 -3.859 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.883 4.939 -3.059 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.695 3.110 -4.085 1.00 0.00 C ATOM 159 NE1 TRP A 18 6.232 4.814 -2.783 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.778 3.703 -3.393 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.942 1.937 -4.817 1.00 0.00 C ATOM 162 CZ2 TRP A 18 8.059 3.149 -3.427 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.228 1.377 -4.853 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.285 1.982 -4.159 1.00 0.00 C ATOM 0 H TRP A 18 0.899 4.871 -3.312 1.00 0.00 H new ATOM 0 HA TRP A 18 3.199 5.766 -4.974 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.520 3.162 -3.633 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.151 3.051 -5.264 1.00 0.00 H new ATOM 0 HD1 TRP A 18 4.238 5.725 -2.695 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.759 5.464 -2.200 1.00 0.00 H new ATOM 0 HE3 TRP A 18 5.136 1.462 -5.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.870 3.620 -2.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.405 0.474 -5.419 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.273 1.546 -4.191 1.00 0.00 H new ATOM 175 N LYS A 19 2.129 4.699 -7.123 1.00 0.00 N ATOM 176 CA LYS A 19 1.357 4.501 -8.348 1.00 0.00 C ATOM 177 C LYS A 19 1.306 3.017 -8.705 1.00 0.00 C ATOM 178 O LYS A 19 2.085 2.216 -8.187 1.00 0.00 O ATOM 179 CB LYS A 19 1.982 5.293 -9.503 1.00 0.00 C ATOM 180 CG LYS A 19 2.555 6.610 -8.976 1.00 0.00 C ATOM 181 CD LYS A 19 1.442 7.425 -8.315 1.00 0.00 C ATOM 182 CE LYS A 19 1.920 8.864 -8.103 1.00 0.00 C ATOM 183 NZ LYS A 19 3.349 8.854 -7.684 1.00 0.00 N ATOM 0 H LYS A 19 3.140 4.726 -7.257 1.00 0.00 H new ATOM 0 HA LYS A 19 0.342 4.861 -8.181 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.770 4.706 -9.975 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.231 5.492 -10.268 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.350 6.411 -8.257 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.999 7.178 -9.793 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.549 7.415 -8.940 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.167 6.977 -7.360 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.803 9.437 -9.023 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.310 9.353 -7.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.586 9.762 -7.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.506 8.082 -7.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.954 8.711 -8.518 1.00 0.00 H new ATOM 197 N TYR A 20 0.384 2.655 -9.591 1.00 0.00 N ATOM 198 CA TYR A 20 0.242 1.264 -10.004 1.00 0.00 C ATOM 199 C TYR A 20 1.470 0.810 -10.791 1.00 0.00 C ATOM 200 O TYR A 20 1.964 -0.303 -10.607 1.00 0.00 O ATOM 201 CB TYR A 20 -1.015 1.098 -10.871 1.00 0.00 C ATOM 202 CG TYR A 20 -2.014 2.178 -10.526 1.00 0.00 C ATOM 203 CD1 TYR A 20 -1.914 3.439 -11.125 1.00 0.00 C ATOM 204 CD2 TYR A 20 -3.041 1.917 -9.611 1.00 0.00 C ATOM 205 CE1 TYR A 20 -2.840 4.440 -10.809 1.00 0.00 C ATOM 206 CE2 TYR A 20 -3.967 2.918 -9.294 1.00 0.00 C ATOM 207 CZ TYR A 20 -3.867 4.179 -9.893 1.00 0.00 C ATOM 208 OH TYR A 20 -4.779 5.166 -9.581 1.00 0.00 O ATOM 0 H TYR A 20 -0.271 3.300 -10.034 1.00 0.00 H new ATOM 0 HA TYR A 20 0.149 0.648 -9.110 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.751 1.156 -11.927 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.456 0.115 -10.706 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.122 3.640 -11.831 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.119 0.944 -9.150 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.763 5.413 -11.271 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.759 2.717 -8.587 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.426 4.820 -8.931 1.00 0.00 H new ATOM 218 N ALA A 21 1.951 1.681 -11.671 1.00 0.00 N ATOM 219 CA ALA A 21 3.114 1.368 -12.492 1.00 0.00 C ATOM 220 C ALA A 21 4.321 1.011 -11.626 1.00 0.00 C ATOM 221 O ALA A 21 4.909 -0.060 -11.780 1.00 0.00 O ATOM 222 CB ALA A 21 3.460 2.567 -13.378 1.00 0.00 C ATOM 0 H ALA A 21 1.555 2.607 -11.834 1.00 0.00 H new ATOM 0 HA ALA A 21 2.868 0.507 -13.113 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.330 2.328 -13.990 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.614 2.798 -14.025 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.683 3.430 -12.751 1.00 0.00 H new ATOM 228 N GLU A 22 4.693 1.915 -10.725 1.00 0.00 N ATOM 229 CA GLU A 22 5.840 1.678 -9.855 1.00 0.00 C ATOM 230 C GLU A 22 5.582 0.501 -8.920 1.00 0.00 C ATOM 231 O GLU A 22 6.484 -0.293 -8.649 1.00 0.00 O ATOM 232 CB GLU A 22 6.148 2.933 -9.033 1.00 0.00 C ATOM 233 CG GLU A 22 4.955 3.269 -8.140 1.00 0.00 C ATOM 234 CD GLU A 22 5.148 4.642 -7.508 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.553 5.548 -8.219 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.888 4.771 -6.324 1.00 0.00 O ATOM 0 H GLU A 22 4.223 2.809 -10.579 1.00 0.00 H new ATOM 0 HA GLU A 22 6.697 1.439 -10.484 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.037 2.771 -8.423 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.365 3.770 -9.697 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.036 3.255 -8.726 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.848 2.513 -7.362 1.00 0.00 H new ATOM 243 N LEU A 23 4.353 0.387 -8.425 1.00 0.00 N ATOM 244 CA LEU A 23 4.011 -0.706 -7.519 1.00 0.00 C ATOM 245 C LEU A 23 4.361 -2.050 -8.154 1.00 0.00 C ATOM 246 O LEU A 23 5.113 -2.840 -7.583 1.00 0.00 O ATOM 247 CB LEU A 23 2.508 -0.669 -7.194 1.00 0.00 C ATOM 248 CG LEU A 23 2.276 0.007 -5.837 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.847 0.554 -5.775 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.474 -1.014 -4.711 1.00 0.00 C ATOM 0 H LEU A 23 3.587 1.028 -8.632 1.00 0.00 H new ATOM 0 HA LEU A 23 4.584 -0.586 -6.599 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.973 -0.128 -7.974 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.107 -1.682 -7.177 1.00 0.00 H new ATOM 0 HG LEU A 23 2.987 0.824 -5.717 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.683 1.034 -4.810 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.701 1.283 -6.573 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.138 -0.265 -5.898 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.308 -0.531 -3.748 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.764 -1.832 -4.833 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.490 -1.406 -4.750 1.00 0.00 H new ATOM 262 N ARG A 24 3.812 -2.302 -9.337 1.00 0.00 N ATOM 263 CA ARG A 24 4.071 -3.556 -10.036 1.00 0.00 C ATOM 264 C ARG A 24 5.550 -3.689 -10.379 1.00 0.00 C ATOM 265 O ARG A 24 6.170 -4.719 -10.113 1.00 0.00 O ATOM 266 CB ARG A 24 3.241 -3.621 -11.319 1.00 0.00 C ATOM 267 CG ARG A 24 3.435 -4.984 -11.986 1.00 0.00 C ATOM 268 CD ARG A 24 2.338 -5.207 -13.027 1.00 0.00 C ATOM 269 NE ARG A 24 2.504 -6.508 -13.666 1.00 0.00 N ATOM 270 CZ ARG A 24 1.487 -7.111 -14.274 1.00 0.00 C ATOM 271 NH1 ARG A 24 0.314 -6.538 -14.308 1.00 0.00 N ATOM 272 NH2 ARG A 24 1.660 -8.274 -14.838 1.00 0.00 N ATOM 0 H ARG A 24 3.190 -1.661 -9.829 1.00 0.00 H new ATOM 0 HA ARG A 24 3.789 -4.378 -9.378 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.187 -3.463 -11.091 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.542 -2.825 -12.000 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.415 -5.032 -12.460 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.405 -5.775 -11.236 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.359 -5.150 -12.551 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.374 -4.418 -13.778 1.00 0.00 H new ATOM 0 HE ARG A 24 3.417 -6.963 -13.646 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.178 -5.628 -13.868 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.466 -7.001 -14.774 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.576 -8.722 -14.813 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.879 -8.736 -15.304 1.00 0.00 H new ATOM 286 N ASP A 25 6.111 -2.646 -10.975 1.00 0.00 N ATOM 287 CA ASP A 25 7.517 -2.667 -11.352 1.00 0.00 C ATOM 288 C ASP A 25 8.396 -2.969 -10.143 1.00 0.00 C ATOM 289 O ASP A 25 9.210 -3.890 -10.172 1.00 0.00 O ATOM 290 CB ASP A 25 7.917 -1.319 -11.953 1.00 0.00 C ATOM 291 CG ASP A 25 9.281 -1.430 -12.626 1.00 0.00 C ATOM 292 OD1 ASP A 25 10.273 -1.232 -11.943 1.00 0.00 O ATOM 293 OD2 ASP A 25 9.315 -1.713 -13.811 1.00 0.00 O ATOM 0 H ASP A 25 5.620 -1.783 -11.206 1.00 0.00 H new ATOM 0 HA ASP A 25 7.661 -3.453 -12.094 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.169 -0.999 -12.679 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.949 -0.559 -11.172 1.00 0.00 H new ATOM 298 N THR A 26 8.230 -2.184 -9.086 1.00 0.00 N ATOM 299 CA THR A 26 9.021 -2.372 -7.876 1.00 0.00 C ATOM 300 C THR A 26 8.838 -3.776 -7.304 1.00 0.00 C ATOM 301 O THR A 26 9.779 -4.358 -6.763 1.00 0.00 O ATOM 302 CB THR A 26 8.621 -1.340 -6.821 1.00 0.00 C ATOM 303 OG1 THR A 26 8.507 -0.063 -7.430 1.00 0.00 O ATOM 304 CG2 THR A 26 9.687 -1.295 -5.725 1.00 0.00 C ATOM 0 H THR A 26 7.560 -1.416 -9.041 1.00 0.00 H new ATOM 0 HA THR A 26 10.070 -2.241 -8.142 1.00 0.00 H new ATOM 0 HB THR A 26 7.663 -1.617 -6.382 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.561 0.149 -7.570 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.404 -0.560 -4.972 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.772 -2.277 -5.260 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.646 -1.016 -6.161 1.00 0.00 H new ATOM 312 N ILE A 27 7.627 -4.315 -7.411 1.00 0.00 N ATOM 313 CA ILE A 27 7.360 -5.650 -6.880 1.00 0.00 C ATOM 314 C ILE A 27 7.912 -6.727 -7.815 1.00 0.00 C ATOM 315 O ILE A 27 8.143 -7.860 -7.396 1.00 0.00 O ATOM 316 CB ILE A 27 5.845 -5.841 -6.659 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.603 -6.454 -5.273 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.250 -6.764 -7.734 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.126 -6.825 -5.119 1.00 0.00 C ATOM 0 H ILE A 27 6.828 -3.859 -7.852 1.00 0.00 H new ATOM 0 HA ILE A 27 7.866 -5.749 -5.920 1.00 0.00 H new ATOM 0 HB ILE A 27 5.359 -4.867 -6.726 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.225 -7.340 -5.144 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.892 -5.745 -4.497 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.181 -6.885 -7.559 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.409 -6.325 -8.719 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.737 -7.738 -7.688 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.961 -7.260 -4.133 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.513 -5.931 -5.229 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.851 -7.550 -5.886 1.00 0.00 H new ATOM 331 N ASN A 28 8.112 -6.369 -9.082 1.00 0.00 N ATOM 332 CA ASN A 28 8.630 -7.324 -10.062 1.00 0.00 C ATOM 333 C ASN A 28 10.096 -7.033 -10.392 1.00 0.00 C ATOM 334 O ASN A 28 10.723 -7.769 -11.153 1.00 0.00 O ATOM 335 CB ASN A 28 7.772 -7.273 -11.339 1.00 0.00 C ATOM 336 CG ASN A 28 8.527 -6.590 -12.475 1.00 0.00 C ATOM 337 OD1 ASN A 28 8.997 -5.386 -12.300 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 8.694 -7.168 -13.549 1.00 0.00 N flip ATOM 0 H ASN A 28 7.926 -5.437 -9.452 1.00 0.00 H new ATOM 0 HA ASN A 28 8.577 -8.325 -9.633 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.496 -8.284 -11.637 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.845 -6.736 -11.138 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.326 -8.110 -13.684 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.201 -6.705 -14.304 1.00 0.00 H new ATOM 345 N THR A 29 10.638 -5.964 -9.812 1.00 0.00 N ATOM 346 CA THR A 29 12.035 -5.599 -10.051 1.00 0.00 C ATOM 347 C THR A 29 12.836 -5.678 -8.756 1.00 0.00 C ATOM 348 O THR A 29 13.918 -6.264 -8.720 1.00 0.00 O ATOM 349 CB THR A 29 12.126 -4.177 -10.618 1.00 0.00 C ATOM 350 OG1 THR A 29 11.407 -3.288 -9.776 1.00 0.00 O ATOM 351 CG2 THR A 29 11.533 -4.132 -12.035 1.00 0.00 C ATOM 0 H THR A 29 10.138 -5.340 -9.179 1.00 0.00 H new ATOM 0 HA THR A 29 12.450 -6.302 -10.773 1.00 0.00 H new ATOM 0 HB THR A 29 13.173 -3.878 -10.663 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.520 -3.661 -9.588 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.603 -3.117 -12.427 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.088 -4.811 -12.683 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.487 -4.436 -12.001 1.00 0.00 H new ATOM 359 N SER A 30 12.296 -5.085 -7.697 1.00 0.00 N ATOM 360 CA SER A 30 12.968 -5.096 -6.402 1.00 0.00 C ATOM 361 C SER A 30 12.503 -6.293 -5.578 1.00 0.00 C ATOM 362 O SER A 30 11.533 -6.963 -5.935 1.00 0.00 O ATOM 363 CB SER A 30 12.666 -3.796 -5.652 1.00 0.00 C ATOM 364 OG SER A 30 13.748 -2.892 -5.830 1.00 0.00 O ATOM 0 H SER A 30 11.402 -4.594 -7.708 1.00 0.00 H new ATOM 0 HA SER A 30 14.043 -5.177 -6.561 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.742 -3.354 -6.024 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.517 -4.000 -4.592 1.00 0.00 H new ATOM 0 HG SER A 30 13.559 -2.057 -5.353 1.00 0.00 H new ATOM 370 N CYS A 31 13.197 -6.559 -4.479 1.00 0.00 N ATOM 371 CA CYS A 31 12.839 -7.680 -3.619 1.00 0.00 C ATOM 372 C CYS A 31 13.393 -7.483 -2.211 1.00 0.00 C ATOM 373 O CYS A 31 14.597 -7.310 -2.024 1.00 0.00 O ATOM 374 CB CYS A 31 13.388 -8.982 -4.207 1.00 0.00 C ATOM 375 SG CYS A 31 12.803 -10.383 -3.221 1.00 0.00 S ATOM 0 H CYS A 31 14.003 -6.020 -4.164 1.00 0.00 H new ATOM 0 HA CYS A 31 11.752 -7.733 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.064 -9.091 -5.242 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.478 -8.959 -4.215 1.00 0.00 H new ATOM 0 HG CYS A 31 13.267 -11.490 -3.721 1.00 0.00 H new ATOM 381 N ASP A 32 12.502 -7.519 -1.227 1.00 0.00 N ATOM 382 CA ASP A 32 12.902 -7.353 0.165 1.00 0.00 C ATOM 383 C ASP A 32 11.705 -7.571 1.084 1.00 0.00 C ATOM 384 O ASP A 32 10.624 -7.031 0.847 1.00 0.00 O ATOM 385 CB ASP A 32 13.482 -5.950 0.391 1.00 0.00 C ATOM 386 CG ASP A 32 14.571 -5.995 1.458 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.433 -6.778 2.385 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.527 -5.247 1.336 1.00 0.00 O ATOM 0 H ASP A 32 11.502 -7.661 -1.366 1.00 0.00 H new ATOM 0 HA ASP A 32 13.669 -8.093 0.396 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.893 -5.564 -0.542 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.690 -5.266 0.698 1.00 0.00 H new ATOM 393 N ILE A 33 11.902 -8.368 2.130 1.00 0.00 N ATOM 394 CA ILE A 33 10.828 -8.652 3.075 1.00 0.00 C ATOM 395 C ILE A 33 9.979 -7.406 3.324 1.00 0.00 C ATOM 396 O ILE A 33 8.756 -7.486 3.427 1.00 0.00 O ATOM 397 CB ILE A 33 11.417 -9.141 4.404 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.672 -8.321 4.744 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.789 -10.622 4.282 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.815 -8.203 6.264 1.00 0.00 C ATOM 0 H ILE A 33 12.788 -8.825 2.343 1.00 0.00 H new ATOM 0 HA ILE A 33 10.194 -9.428 2.647 1.00 0.00 H new ATOM 0 HB ILE A 33 10.679 -9.016 5.196 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.556 -8.799 4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.602 -7.329 4.297 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.208 -10.971 5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.898 -11.203 4.044 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.527 -10.748 3.489 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.706 -7.621 6.502 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.936 -7.706 6.675 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.905 -9.198 6.699 1.00 0.00 H new ATOM 412 N GLU A 34 10.638 -6.256 3.423 1.00 0.00 N ATOM 413 CA GLU A 34 9.937 -5.001 3.666 1.00 0.00 C ATOM 414 C GLU A 34 9.210 -4.524 2.411 1.00 0.00 C ATOM 415 O GLU A 34 8.017 -4.225 2.452 1.00 0.00 O ATOM 416 CB GLU A 34 10.932 -3.928 4.123 1.00 0.00 C ATOM 417 CG GLU A 34 12.060 -4.580 4.930 1.00 0.00 C ATOM 418 CD GLU A 34 12.689 -3.558 5.871 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.966 -3.006 6.684 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.885 -3.341 5.765 1.00 0.00 O ATOM 0 H GLU A 34 11.651 -6.167 3.339 1.00 0.00 H new ATOM 0 HA GLU A 34 9.197 -5.173 4.448 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.344 -3.408 3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.422 -3.181 4.731 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.669 -5.421 5.503 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.817 -4.979 4.255 1.00 0.00 H new ATOM 427 N LEU A 35 9.935 -4.448 1.300 1.00 0.00 N ATOM 428 CA LEU A 35 9.340 -3.996 0.046 1.00 0.00 C ATOM 429 C LEU A 35 8.099 -4.823 -0.278 1.00 0.00 C ATOM 430 O LEU A 35 7.025 -4.276 -0.535 1.00 0.00 O ATOM 431 CB LEU A 35 10.359 -4.127 -1.099 1.00 0.00 C ATOM 432 CG LEU A 35 10.199 -2.979 -2.118 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.716 -2.730 -2.422 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.827 -1.691 -1.568 1.00 0.00 C ATOM 0 H LEU A 35 10.924 -4.690 1.241 1.00 0.00 H new ATOM 0 HA LEU A 35 9.053 -2.950 0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.370 -4.119 -0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.225 -5.085 -1.601 1.00 0.00 H new ATOM 0 HG LEU A 35 10.708 -3.268 -3.038 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.624 -1.917 -3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.273 -3.635 -2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.196 -2.461 -1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.708 -0.888 -2.296 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.332 -1.413 -0.637 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.888 -1.855 -1.380 1.00 0.00 H new ATOM 446 N LEU A 36 8.256 -6.143 -0.272 1.00 0.00 N ATOM 447 CA LEU A 36 7.145 -7.038 -0.576 1.00 0.00 C ATOM 448 C LEU A 36 6.054 -6.933 0.486 1.00 0.00 C ATOM 449 O LEU A 36 4.883 -6.729 0.164 1.00 0.00 O ATOM 450 CB LEU A 36 7.645 -8.480 -0.662 1.00 0.00 C ATOM 451 CG LEU A 36 8.895 -8.540 -1.544 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.344 -9.994 -1.694 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.578 -7.959 -2.927 1.00 0.00 C ATOM 0 H LEU A 36 9.136 -6.614 -0.061 1.00 0.00 H new ATOM 0 HA LEU A 36 6.722 -6.743 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.873 -8.856 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.866 -9.121 -1.074 1.00 0.00 H new ATOM 0 HG LEU A 36 9.692 -7.958 -1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.234 -10.037 -2.322 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.573 -10.407 -0.712 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.546 -10.575 -2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.469 -8.003 -3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.780 -8.539 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.259 -6.922 -2.822 1.00 0.00 H new ATOM 465 N ALA A 37 6.438 -7.069 1.752 1.00 0.00 N ATOM 466 CA ALA A 37 5.470 -6.983 2.839 1.00 0.00 C ATOM 467 C ALA A 37 4.666 -5.693 2.730 1.00 0.00 C ATOM 468 O ALA A 37 3.436 -5.707 2.797 1.00 0.00 O ATOM 469 CB ALA A 37 6.187 -7.028 4.190 1.00 0.00 C ATOM 0 H ALA A 37 7.400 -7.237 2.047 1.00 0.00 H new ATOM 0 HA ALA A 37 4.792 -7.833 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.453 -6.963 4.994 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.739 -7.964 4.278 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.880 -6.190 4.262 1.00 0.00 H new ATOM 475 N ALA A 38 5.369 -4.579 2.559 1.00 0.00 N ATOM 476 CA ALA A 38 4.712 -3.282 2.440 1.00 0.00 C ATOM 477 C ALA A 38 3.836 -3.240 1.192 1.00 0.00 C ATOM 478 O ALA A 38 2.671 -2.841 1.251 1.00 0.00 O ATOM 479 CB ALA A 38 5.763 -2.171 2.375 1.00 0.00 C ATOM 0 H ALA A 38 6.387 -4.547 2.500 1.00 0.00 H new ATOM 0 HA ALA A 38 4.080 -3.130 3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.266 -1.205 2.286 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.366 -2.187 3.283 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.406 -2.329 1.509 1.00 0.00 H new ATOM 485 N CYS A 39 4.400 -3.653 0.060 1.00 0.00 N ATOM 486 CA CYS A 39 3.658 -3.658 -1.194 1.00 0.00 C ATOM 487 C CYS A 39 2.348 -4.423 -1.030 1.00 0.00 C ATOM 488 O CYS A 39 1.280 -3.935 -1.406 1.00 0.00 O ATOM 489 CB CYS A 39 4.491 -4.308 -2.299 1.00 0.00 C ATOM 490 SG CYS A 39 3.753 -3.936 -3.909 1.00 0.00 S ATOM 0 H CYS A 39 5.361 -3.986 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 39 3.439 -2.626 -1.468 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.516 -3.938 -2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.536 -5.387 -2.148 1.00 0.00 H new ATOM 0 HG CYS A 39 2.621 -4.564 -4.023 1.00 0.00 H new ATOM 496 N ARG A 40 2.439 -5.622 -0.469 1.00 0.00 N ATOM 497 CA ARG A 40 1.256 -6.449 -0.258 1.00 0.00 C ATOM 498 C ARG A 40 0.252 -5.729 0.636 1.00 0.00 C ATOM 499 O ARG A 40 -0.944 -5.710 0.350 1.00 0.00 O ATOM 500 CB ARG A 40 1.655 -7.777 0.386 1.00 0.00 C ATOM 501 CG ARG A 40 2.402 -8.637 -0.637 1.00 0.00 C ATOM 502 CD ARG A 40 2.857 -9.936 0.027 1.00 0.00 C ATOM 503 NE ARG A 40 1.720 -10.828 0.222 1.00 0.00 N ATOM 504 CZ ARG A 40 1.894 -12.131 0.419 1.00 0.00 C ATOM 505 NH1 ARG A 40 3.099 -12.632 0.440 1.00 0.00 N ATOM 506 NH2 ARG A 40 0.861 -12.908 0.592 1.00 0.00 N ATOM 0 H ARG A 40 3.313 -6.042 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 40 0.792 -6.640 -1.226 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.287 -7.596 1.256 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.768 -8.302 0.740 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.754 -8.857 -1.486 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.263 -8.093 -1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.610 -10.425 -0.592 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.326 -9.718 0.987 1.00 0.00 H new ATOM 0 HE ARG A 40 0.775 -10.445 0.207 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.907 -12.024 0.305 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.233 -13.632 0.591 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.080 -12.516 0.576 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.995 -13.908 0.743 1.00 0.00 H new ATOM 520 N GLU A 41 0.749 -5.137 1.717 1.00 0.00 N ATOM 521 CA GLU A 41 -0.117 -4.417 2.644 1.00 0.00 C ATOM 522 C GLU A 41 -0.926 -3.358 1.902 1.00 0.00 C ATOM 523 O GLU A 41 -2.128 -3.211 2.127 1.00 0.00 O ATOM 524 CB GLU A 41 0.722 -3.752 3.736 1.00 0.00 C ATOM 525 CG GLU A 41 1.185 -4.806 4.744 1.00 0.00 C ATOM 526 CD GLU A 41 0.017 -5.228 5.628 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.207 -4.572 6.632 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.637 -6.201 5.288 1.00 0.00 O ATOM 0 H GLU A 41 1.737 -5.141 1.971 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.803 -5.130 3.101 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.585 -3.255 3.293 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.136 -2.984 4.241 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.586 -5.673 4.219 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.991 -4.405 5.359 1.00 0.00 H new ATOM 535 N GLU A 42 -0.262 -2.624 1.015 1.00 0.00 N ATOM 536 CA GLU A 42 -0.934 -1.583 0.246 1.00 0.00 C ATOM 537 C GLU A 42 -1.957 -2.198 -0.704 1.00 0.00 C ATOM 538 O GLU A 42 -3.079 -1.705 -0.826 1.00 0.00 O ATOM 539 CB GLU A 42 0.095 -0.776 -0.553 1.00 0.00 C ATOM 540 CG GLU A 42 0.744 0.275 0.354 1.00 0.00 C ATOM 541 CD GLU A 42 1.219 -0.371 1.652 1.00 0.00 C ATOM 542 OE1 GLU A 42 0.373 -0.756 2.442 1.00 0.00 O ATOM 543 OE2 GLU A 42 2.421 -0.472 1.835 1.00 0.00 O ATOM 0 H GLU A 42 0.732 -2.729 0.812 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.452 -0.920 0.939 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.857 -1.441 -0.959 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.388 -0.290 -1.401 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.586 0.739 -0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.029 1.068 0.574 1.00 0.00 H new