USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 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 Set 1.1: A 16 SER OG : rot 180:sc= 0.193 USER MOD Set 1.2: A 35 LYS NZ :NH3+ -144:sc= 0.201 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.394) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.0102 K(o=0.01,f=-0.82) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0755 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.00867 X(o=0.0087,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0197 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0554 USER MOD Single : A 39 SER OG : rot 180:sc= 0.011 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -12.678 -0.666 0.812 1.00 0.00 N ATOM 84 CA CYS A 6 -11.508 -1.331 0.256 1.00 0.00 C ATOM 85 C CYS A 6 -11.652 -2.873 0.242 1.00 0.00 C ATOM 86 O CYS A 6 -12.363 -3.439 1.082 1.00 0.00 O ATOM 87 CB CYS A 6 -10.289 -0.877 1.074 1.00 0.00 C ATOM 88 SG CYS A 6 -9.627 0.750 0.615 1.00 0.00 S ATOM 0 HA CYS A 6 -11.389 -1.050 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.564 -0.857 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.499 -1.619 0.964 1.00 0.00 H new ATOM 93 N PRO A 7 -10.971 -3.570 -0.690 1.00 0.00 N ATOM 94 CA PRO A 7 -11.030 -5.022 -0.818 1.00 0.00 C ATOM 95 C PRO A 7 -10.232 -5.732 0.290 1.00 0.00 C ATOM 96 O PRO A 7 -9.432 -5.122 1.006 1.00 0.00 O ATOM 97 CB PRO A 7 -10.479 -5.318 -2.219 1.00 0.00 C ATOM 98 CG PRO A 7 -9.473 -4.194 -2.451 1.00 0.00 C ATOM 99 CD PRO A 7 -10.077 -3.013 -1.692 1.00 0.00 C ATOM 0 HA PRO A 7 -12.046 -5.399 -0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.004 -6.298 -2.265 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.269 -5.311 -2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.486 -4.454 -2.069 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.356 -3.972 -3.512 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.296 -2.415 -1.223 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.619 -2.354 -2.370 1.00 0.00 H new ATOM 107 N LYS A 8 -10.441 -7.049 0.394 1.00 0.00 N ATOM 108 CA LYS A 8 -9.932 -7.953 1.435 1.00 0.00 C ATOM 109 C LYS A 8 -8.979 -9.042 0.908 1.00 0.00 C ATOM 110 O LYS A 8 -8.597 -9.951 1.647 1.00 0.00 O ATOM 111 CB LYS A 8 -11.137 -8.517 2.221 1.00 0.00 C ATOM 112 CG LYS A 8 -12.291 -9.110 1.384 1.00 0.00 C ATOM 113 CD LYS A 8 -13.457 -8.121 1.192 1.00 0.00 C ATOM 114 CE LYS A 8 -14.558 -8.739 0.320 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.709 -7.812 0.155 1.00 0.00 N ATOM 0 H LYS A 8 -11.008 -7.546 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.298 -7.382 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.772 -9.292 2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.542 -7.719 2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.910 -9.409 0.408 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.662 -10.012 1.871 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.868 -7.844 2.163 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.090 -7.205 0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.150 -8.991 -0.659 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.901 -9.670 0.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.434 -8.261 -0.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -16.114 -7.591 1.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.385 -6.934 -0.298 1.00 0.00 H new ATOM 129 N ILE A 9 -8.587 -8.954 -0.365 1.00 0.00 N ATOM 130 CA ILE A 9 -7.649 -9.871 -1.031 1.00 0.00 C ATOM 131 C ILE A 9 -6.235 -9.683 -0.450 1.00 0.00 C ATOM 132 O ILE A 9 -5.792 -8.562 -0.186 1.00 0.00 O ATOM 133 CB ILE A 9 -7.623 -9.678 -2.569 1.00 0.00 C ATOM 134 CG1 ILE A 9 -9.018 -9.415 -3.196 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.997 -10.921 -3.231 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.973 -8.963 -4.663 1.00 0.00 C ATOM 0 H ILE A 9 -8.924 -8.218 -0.985 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.996 -10.887 -0.842 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.026 -8.785 -2.755 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.613 -10.326 -3.126 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.530 -8.653 -2.608 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.978 -10.787 -4.313 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.979 -11.055 -2.864 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.590 -11.802 -2.985 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.988 -8.801 -5.025 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.407 -8.034 -4.740 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.491 -9.733 -5.266 1.00 0.00 H new ATOM 148 N LEU A 10 -5.518 -10.790 -0.276 1.00 0.00 N ATOM 149 CA LEU A 10 -4.181 -10.871 0.327 1.00 0.00 C ATOM 150 C LEU A 10 -3.092 -10.520 -0.715 1.00 0.00 C ATOM 151 O LEU A 10 -2.389 -11.399 -1.222 1.00 0.00 O ATOM 152 CB LEU A 10 -4.040 -12.275 0.967 1.00 0.00 C ATOM 153 CG LEU A 10 -3.061 -12.374 2.154 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.154 -13.773 2.767 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.598 -12.130 1.784 1.00 0.00 C ATOM 0 H LEU A 10 -5.867 -11.704 -0.565 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.045 -10.134 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.024 -12.601 1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.719 -12.975 0.196 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.358 -11.589 2.849 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.464 -13.849 3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.171 -13.950 3.116 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.893 -14.518 2.015 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.978 -12.218 2.676 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.281 -12.868 1.047 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.491 -11.130 1.365 1.00 0.00 H new ATOM 167 N LYS A 11 -2.976 -9.231 -1.072 1.00 0.00 N ATOM 168 CA LYS A 11 -2.070 -8.707 -2.112 1.00 0.00 C ATOM 169 C LYS A 11 -1.330 -7.442 -1.629 1.00 0.00 C ATOM 170 O LYS A 11 -1.610 -6.349 -2.130 1.00 0.00 O ATOM 171 CB LYS A 11 -2.876 -8.462 -3.406 1.00 0.00 C ATOM 172 CG LYS A 11 -3.285 -9.755 -4.130 1.00 0.00 C ATOM 173 CD LYS A 11 -4.272 -9.547 -5.293 1.00 0.00 C ATOM 174 CE LYS A 11 -3.700 -8.806 -6.514 1.00 0.00 C ATOM 175 NZ LYS A 11 -3.784 -7.324 -6.392 1.00 0.00 N ATOM 0 H LYS A 11 -3.529 -8.497 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.295 -9.443 -2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.773 -7.892 -3.163 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.282 -7.848 -4.083 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.388 -10.242 -4.513 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.733 -10.436 -3.407 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.636 -10.522 -5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.134 -8.992 -4.922 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.658 -9.095 -6.651 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.238 -9.122 -7.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.916 -6.905 -7.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.589 -7.071 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.905 -6.960 -5.971 1.00 0.00 H new ATOM 189 N PRO A 12 -0.407 -7.558 -0.655 1.00 0.00 N ATOM 190 CA PRO A 12 0.276 -6.409 -0.065 1.00 0.00 C ATOM 191 C PRO A 12 1.285 -5.759 -1.020 1.00 0.00 C ATOM 192 O PRO A 12 1.712 -6.343 -2.017 1.00 0.00 O ATOM 193 CB PRO A 12 0.930 -6.936 1.217 1.00 0.00 C ATOM 194 CG PRO A 12 1.169 -8.410 0.923 1.00 0.00 C ATOM 195 CD PRO A 12 0.004 -8.786 0.008 1.00 0.00 C ATOM 0 HA PRO A 12 -0.427 -5.604 0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.863 -6.415 1.434 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.281 -6.801 2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.130 -8.571 0.435 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.171 -9.006 1.836 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.308 -9.538 -0.720 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.819 -9.212 0.582 1.00 0.00 H new ATOM 203 N VAL A 13 1.659 -4.521 -0.698 1.00 0.00 N ATOM 204 CA VAL A 13 2.480 -3.605 -1.505 1.00 0.00 C ATOM 205 C VAL A 13 3.389 -2.746 -0.618 1.00 0.00 C ATOM 206 O VAL A 13 3.141 -2.621 0.584 1.00 0.00 O ATOM 207 CB VAL A 13 1.597 -2.704 -2.392 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.745 -3.517 -3.374 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.659 -1.799 -1.586 1.00 0.00 C ATOM 0 H VAL A 13 1.382 -4.100 0.189 1.00 0.00 H new ATOM 0 HA VAL A 13 3.110 -4.216 -2.151 1.00 0.00 H new ATOM 0 HB VAL A 13 2.304 -2.081 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.140 -2.840 -3.977 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.397 -4.100 -4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.092 -4.190 -2.818 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.065 -1.191 -2.268 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.004 -2.413 -0.977 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.248 -1.149 -0.939 1.00 0.00 H new ATOM 219 N CYS A 14 4.412 -2.118 -1.204 1.00 0.00 N ATOM 220 CA CYS A 14 5.294 -1.186 -0.505 1.00 0.00 C ATOM 221 C CYS A 14 4.805 0.259 -0.695 1.00 0.00 C ATOM 222 O CYS A 14 4.687 0.727 -1.827 1.00 0.00 O ATOM 223 CB CYS A 14 6.735 -1.338 -1.012 1.00 0.00 C ATOM 224 SG CYS A 14 7.917 -0.546 0.106 1.00 0.00 S ATOM 0 H CYS A 14 4.652 -2.245 -2.187 1.00 0.00 H new ATOM 0 HA CYS A 14 5.275 -1.418 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.978 -2.396 -1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.821 -0.898 -2.005 1.00 0.00 H new ATOM 229 N GLY A 15 4.525 0.982 0.390 1.00 0.00 N ATOM 230 CA GLY A 15 4.206 2.415 0.364 1.00 0.00 C ATOM 231 C GLY A 15 5.408 3.306 0.025 1.00 0.00 C ATOM 232 O GLY A 15 6.561 2.896 0.159 1.00 0.00 O ATOM 0 H GLY A 15 4.513 0.584 1.329 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.417 2.590 -0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.810 2.708 1.336 1.00 0.00 H new ATOM 236 N SER A 16 5.150 4.550 -0.392 1.00 0.00 N ATOM 237 CA SER A 16 6.186 5.528 -0.779 1.00 0.00 C ATOM 238 C SER A 16 7.149 5.890 0.366 1.00 0.00 C ATOM 239 O SER A 16 8.318 6.203 0.134 1.00 0.00 O ATOM 240 CB SER A 16 5.533 6.792 -1.345 1.00 0.00 C ATOM 241 OG SER A 16 6.498 7.550 -2.062 1.00 0.00 O ATOM 0 H SER A 16 4.202 4.917 -0.473 1.00 0.00 H new ATOM 0 HA SER A 16 6.792 5.048 -1.547 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.706 6.523 -2.002 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.115 7.390 -0.536 1.00 0.00 H new ATOM 0 HG SER A 16 6.077 8.357 -2.424 1.00 0.00 H new ATOM 247 N ASP A 17 6.682 5.791 1.614 1.00 0.00 N ATOM 248 CA ASP A 17 7.456 5.974 2.850 1.00 0.00 C ATOM 249 C ASP A 17 8.248 4.722 3.303 1.00 0.00 C ATOM 250 O ASP A 17 9.014 4.794 4.267 1.00 0.00 O ATOM 251 CB ASP A 17 6.497 6.429 3.964 1.00 0.00 C ATOM 252 CG ASP A 17 5.616 5.293 4.515 1.00 0.00 C ATOM 253 OD1 ASP A 17 5.203 4.407 3.729 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.345 5.296 5.740 1.00 0.00 O ATOM 0 H ASP A 17 5.704 5.570 1.801 1.00 0.00 H new ATOM 0 HA ASP A 17 8.214 6.730 2.642 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.078 6.857 4.781 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.856 7.222 3.580 1.00 0.00 H new ATOM 259 N GLY A 18 8.074 3.578 2.629 1.00 0.00 N ATOM 260 CA GLY A 18 8.752 2.308 2.914 1.00 0.00 C ATOM 261 C GLY A 18 8.005 1.341 3.847 1.00 0.00 C ATOM 262 O GLY A 18 8.546 0.273 4.153 1.00 0.00 O ATOM 0 H GLY A 18 7.432 3.510 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.939 1.798 1.969 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.724 2.529 3.355 1.00 0.00 H new ATOM 266 N ARG A 19 6.788 1.668 4.312 1.00 0.00 N ATOM 267 CA ARG A 19 5.909 0.726 5.040 1.00 0.00 C ATOM 268 C ARG A 19 5.297 -0.321 4.097 1.00 0.00 C ATOM 269 O ARG A 19 5.259 -0.139 2.880 1.00 0.00 O ATOM 270 CB ARG A 19 4.801 1.503 5.791 1.00 0.00 C ATOM 271 CG ARG A 19 4.917 1.437 7.323 1.00 0.00 C ATOM 272 CD ARG A 19 4.526 0.064 7.888 1.00 0.00 C ATOM 273 NE ARG A 19 4.554 0.059 9.363 1.00 0.00 N ATOM 274 CZ ARG A 19 4.104 -0.888 10.168 1.00 0.00 C ATOM 275 NH1 ARG A 19 3.546 -1.977 9.718 1.00 0.00 N ATOM 276 NH2 ARG A 19 4.206 -0.757 11.460 1.00 0.00 N ATOM 0 H ARG A 19 6.381 2.596 4.195 1.00 0.00 H new ATOM 0 HA ARG A 19 6.519 0.190 5.767 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.830 2.547 5.480 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.830 1.108 5.493 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.941 1.668 7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.279 2.202 7.765 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.528 -0.203 7.541 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.209 -0.695 7.507 1.00 0.00 H new ATOM 0 HE ARG A 19 4.966 0.877 9.811 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.445 -2.120 8.713 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.211 -2.686 10.371 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.635 0.080 11.855 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.857 -1.491 12.076 1.00 0.00 H new ATOM 290 N THR A 20 4.731 -1.375 4.679 1.00 0.00 N ATOM 291 CA THR A 20 3.943 -2.415 3.998 1.00 0.00 C ATOM 292 C THR A 20 2.545 -2.469 4.612 1.00 0.00 C ATOM 293 O THR A 20 2.409 -2.659 5.824 1.00 0.00 O ATOM 294 CB THR A 20 4.637 -3.784 4.111 1.00 0.00 C ATOM 295 OG1 THR A 20 5.864 -3.773 3.410 1.00 0.00 O ATOM 296 CG2 THR A 20 3.820 -4.933 3.522 1.00 0.00 C ATOM 0 H THR A 20 4.809 -1.541 5.682 1.00 0.00 H new ATOM 0 HA THR A 20 3.863 -2.169 2.939 1.00 0.00 H new ATOM 0 HB THR A 20 4.768 -3.947 5.181 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.295 -4.649 3.492 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.370 -5.867 3.637 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.867 -5.007 4.045 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.639 -4.746 2.463 1.00 0.00 H new ATOM 304 N TYR A 21 1.512 -2.307 3.782 1.00 0.00 N ATOM 305 CA TYR A 21 0.105 -2.437 4.138 1.00 0.00 C ATOM 306 C TYR A 21 -0.530 -3.656 3.431 1.00 0.00 C ATOM 307 O TYR A 21 0.083 -4.252 2.542 1.00 0.00 O ATOM 308 CB TYR A 21 -0.610 -1.144 3.746 1.00 0.00 C ATOM 309 CG TYR A 21 -0.005 0.176 4.198 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.952 0.831 3.398 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.468 0.790 5.380 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.439 2.099 3.772 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.015 2.058 5.756 1.00 0.00 C ATOM 314 CZ TYR A 21 0.965 2.720 4.948 1.00 0.00 C ATOM 315 OH TYR A 21 1.419 3.956 5.293 1.00 0.00 O ATOM 0 H TYR A 21 1.644 -2.071 2.799 1.00 0.00 H new ATOM 0 HA TYR A 21 0.008 -2.601 5.211 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.685 -1.121 2.659 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.627 -1.195 4.135 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.313 0.360 2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.196 0.286 5.999 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.176 2.596 3.159 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.341 2.524 6.663 1.00 0.00 H new ATOM 0 HH TYR A 21 0.992 4.240 6.128 1.00 0.00 H new ATOM 325 N ALA A 22 -1.761 -4.027 3.799 1.00 0.00 N ATOM 326 CA ALA A 22 -2.390 -5.294 3.395 1.00 0.00 C ATOM 327 C ALA A 22 -2.730 -5.393 1.894 1.00 0.00 C ATOM 328 O ALA A 22 -2.688 -6.483 1.320 1.00 0.00 O ATOM 329 CB ALA A 22 -3.664 -5.474 4.232 1.00 0.00 C ATOM 0 H ALA A 22 -2.357 -3.451 4.393 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.664 -6.087 3.574 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.153 -6.407 3.954 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.403 -5.502 5.290 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.341 -4.640 4.047 1.00 0.00 H new ATOM 335 N ASN A 23 -3.059 -4.263 1.260 1.00 0.00 N ATOM 336 CA ASN A 23 -3.345 -4.140 -0.169 1.00 0.00 C ATOM 337 C ASN A 23 -3.248 -2.679 -0.624 1.00 0.00 C ATOM 338 O ASN A 23 -3.184 -1.761 0.197 1.00 0.00 O ATOM 339 CB ASN A 23 -4.724 -4.727 -0.537 1.00 0.00 C ATOM 340 CG ASN A 23 -5.827 -4.587 0.513 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.855 -5.256 1.536 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.815 -3.758 0.274 1.00 0.00 N ATOM 0 H ASN A 23 -3.136 -3.373 1.751 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.589 -4.722 -0.696 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.064 -4.249 -1.455 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.596 -5.787 -0.758 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.587 -3.681 0.936 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.811 -3.191 -0.574 1.00 0.00 H new ATOM 349 N SER A 24 -3.290 -2.454 -1.939 1.00 0.00 N ATOM 350 CA SER A 24 -3.051 -1.130 -2.515 1.00 0.00 C ATOM 351 C SER A 24 -4.029 -0.054 -2.035 1.00 0.00 C ATOM 352 O SER A 24 -3.620 1.060 -1.715 1.00 0.00 O ATOM 353 CB SER A 24 -3.035 -1.180 -4.047 1.00 0.00 C ATOM 354 OG SER A 24 -2.206 -2.235 -4.503 1.00 0.00 O ATOM 0 H SER A 24 -3.489 -3.178 -2.629 1.00 0.00 H new ATOM 0 HA SER A 24 -2.066 -0.838 -2.151 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.049 -1.319 -4.422 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.676 -0.230 -4.444 1.00 0.00 H new ATOM 0 HG SER A 24 -2.209 -2.253 -5.483 1.00 0.00 H new ATOM 360 N CYS A 25 -5.311 -0.410 -1.921 1.00 0.00 N ATOM 361 CA CYS A 25 -6.406 0.443 -1.442 1.00 0.00 C ATOM 362 C CYS A 25 -6.150 1.029 -0.048 1.00 0.00 C ATOM 363 O CYS A 25 -6.369 2.209 0.221 1.00 0.00 O ATOM 364 CB CYS A 25 -7.669 -0.406 -1.397 1.00 0.00 C ATOM 365 SG CYS A 25 -9.212 0.545 -1.372 1.00 0.00 S ATOM 0 H CYS A 25 -5.631 -1.346 -2.172 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.499 1.287 -2.125 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.678 -1.067 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.634 -1.041 -0.512 1.00 0.00 H new ATOM 370 N ILE A 26 -5.693 0.169 0.852 1.00 0.00 N ATOM 371 CA ILE A 26 -5.442 0.522 2.257 1.00 0.00 C ATOM 372 C ILE A 26 -4.204 1.412 2.418 1.00 0.00 C ATOM 373 O ILE A 26 -4.202 2.351 3.218 1.00 0.00 O ATOM 374 CB ILE A 26 -5.401 -0.753 3.139 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.087 -0.543 4.499 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.003 -1.247 3.483 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.613 -0.398 4.413 1.00 0.00 C ATOM 0 H ILE A 26 -5.482 -0.804 0.633 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.276 1.128 2.611 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.915 -1.484 2.515 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.848 -1.385 5.149 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.673 0.349 4.969 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.075 -2.142 4.102 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.464 -1.483 2.565 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.467 -0.471 4.029 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.022 -0.253 5.413 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.862 0.462 3.791 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.040 -1.300 3.974 1.00 0.00 H new ATOM 389 N ALA A 27 -3.178 1.162 1.600 1.00 0.00 N ATOM 390 CA ALA A 27 -2.021 2.048 1.465 1.00 0.00 C ATOM 391 C ALA A 27 -2.449 3.468 1.029 1.00 0.00 C ATOM 392 O ALA A 27 -2.176 4.440 1.738 1.00 0.00 O ATOM 393 CB ALA A 27 -0.999 1.419 0.510 1.00 0.00 C ATOM 0 H ALA A 27 -3.128 0.332 1.009 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.541 2.164 2.437 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.138 2.081 0.411 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.674 0.457 0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.458 1.271 -0.468 1.00 0.00 H new ATOM 399 N ARG A 28 -3.181 3.597 -0.091 1.00 0.00 N ATOM 400 CA ARG A 28 -3.683 4.895 -0.594 1.00 0.00 C ATOM 401 C ARG A 28 -4.684 5.600 0.324 1.00 0.00 C ATOM 402 O ARG A 28 -4.753 6.827 0.315 1.00 0.00 O ATOM 403 CB ARG A 28 -4.245 4.766 -2.019 1.00 0.00 C ATOM 404 CG ARG A 28 -5.496 3.883 -2.119 1.00 0.00 C ATOM 405 CD ARG A 28 -6.138 3.918 -3.514 1.00 0.00 C ATOM 406 NE ARG A 28 -6.759 5.228 -3.806 1.00 0.00 N ATOM 407 CZ ARG A 28 -7.912 5.700 -3.359 1.00 0.00 C ATOM 408 NH1 ARG A 28 -8.689 5.011 -2.572 1.00 0.00 N ATOM 409 NH2 ARG A 28 -8.309 6.892 -3.695 1.00 0.00 N ATOM 0 H ARG A 28 -3.444 2.804 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.805 5.541 -0.611 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.484 5.761 -2.396 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.471 4.357 -2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.231 2.855 -1.872 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.227 4.210 -1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.381 3.700 -4.267 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.893 3.135 -3.585 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.235 5.843 -4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.416 4.073 -2.279 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.570 5.410 -2.249 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.731 7.469 -4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.199 7.250 -3.347 1.00 0.00 H new ATOM 423 N CYS A 29 -5.424 4.855 1.147 1.00 0.00 N ATOM 424 CA CYS A 29 -6.374 5.392 2.131 1.00 0.00 C ATOM 425 C CYS A 29 -5.715 6.360 3.136 1.00 0.00 C ATOM 426 O CYS A 29 -6.313 7.362 3.535 1.00 0.00 O ATOM 427 CB CYS A 29 -7.033 4.221 2.869 1.00 0.00 C ATOM 428 SG CYS A 29 -8.506 4.654 3.832 1.00 0.00 S ATOM 0 H CYS A 29 -5.380 3.836 1.150 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.122 5.975 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.306 3.459 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.298 3.773 3.538 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.977 3.588 4.408 1.00 0.00 H new ATOM 433 N ASN A 30 -4.457 6.092 3.501 1.00 0.00 N ATOM 434 CA ASN A 30 -3.606 6.950 4.328 1.00 0.00 C ATOM 435 C ASN A 30 -3.060 8.207 3.599 1.00 0.00 C ATOM 436 O ASN A 30 -2.405 9.044 4.221 1.00 0.00 O ATOM 437 CB ASN A 30 -2.472 6.064 4.875 1.00 0.00 C ATOM 438 CG ASN A 30 -2.922 5.231 6.064 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.996 5.710 7.188 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.240 3.969 5.873 1.00 0.00 N ATOM 0 H ASN A 30 -3.985 5.234 3.215 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.208 7.368 5.135 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.115 5.404 4.085 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.632 6.692 5.170 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.546 3.396 6.659 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.181 3.564 4.939 1.00 0.00 H new ATOM 447 N GLY A 31 -3.322 8.359 2.296 1.00 0.00 N ATOM 448 CA GLY A 31 -2.969 9.519 1.465 1.00 0.00 C ATOM 449 C GLY A 31 -1.616 9.422 0.745 1.00 0.00 C ATOM 450 O GLY A 31 -1.336 10.234 -0.141 1.00 0.00 O ATOM 0 H GLY A 31 -3.811 7.640 1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.750 9.662 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.964 10.409 2.095 1.00 0.00 H new ATOM 454 N VAL A 32 -0.775 8.440 1.090 1.00 0.00 N ATOM 455 CA VAL A 32 0.494 8.125 0.427 1.00 0.00 C ATOM 456 C VAL A 32 0.278 7.247 -0.812 1.00 0.00 C ATOM 457 O VAL A 32 -0.659 6.452 -0.866 1.00 0.00 O ATOM 458 CB VAL A 32 1.436 7.411 1.418 1.00 0.00 C ATOM 459 CG1 VAL A 32 1.946 8.390 2.480 1.00 0.00 C ATOM 460 CG2 VAL A 32 0.830 6.189 2.126 1.00 0.00 C ATOM 0 H VAL A 32 -0.970 7.816 1.873 1.00 0.00 H new ATOM 0 HA VAL A 32 0.946 9.061 0.099 1.00 0.00 H new ATOM 0 HB VAL A 32 2.251 7.039 0.798 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.609 7.867 3.169 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.492 9.200 1.996 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.101 8.801 3.032 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.568 5.756 2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.047 6.496 2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.538 5.446 1.384 1.00 0.00 H new ATOM 470 N SER A 33 1.164 7.351 -1.807 1.00 0.00 N ATOM 471 CA SER A 33 1.222 6.389 -2.921 1.00 0.00 C ATOM 472 C SER A 33 1.976 5.112 -2.527 1.00 0.00 C ATOM 473 O SER A 33 2.539 4.997 -1.435 1.00 0.00 O ATOM 474 CB SER A 33 1.854 7.038 -4.158 1.00 0.00 C ATOM 475 OG SER A 33 1.645 6.253 -5.323 1.00 0.00 O ATOM 0 H SER A 33 1.858 8.097 -1.867 1.00 0.00 H new ATOM 0 HA SER A 33 0.200 6.100 -3.165 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.429 8.031 -4.306 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.924 7.170 -3.994 1.00 0.00 H new ATOM 0 HG SER A 33 2.058 6.695 -6.094 1.00 0.00 H new ATOM 481 N ILE A 34 2.008 4.152 -3.443 1.00 0.00 N ATOM 482 CA ILE A 34 2.719 2.893 -3.398 1.00 0.00 C ATOM 483 C ILE A 34 3.998 2.992 -4.240 1.00 0.00 C ATOM 484 O ILE A 34 3.954 3.288 -5.436 1.00 0.00 O ATOM 485 CB ILE A 34 1.753 1.776 -3.825 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.216 1.820 -5.277 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.582 1.676 -2.830 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.861 0.732 -6.149 1.00 0.00 C ATOM 0 H ILE A 34 1.487 4.250 -4.314 1.00 0.00 H new ATOM 0 HA ILE A 34 3.055 2.648 -2.390 1.00 0.00 H new ATOM 0 HB ILE A 34 2.374 0.881 -3.807 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.134 1.688 -5.270 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.415 2.800 -5.710 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.095 0.881 -3.144 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.968 1.453 -1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.043 2.623 -2.806 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.461 0.792 -7.161 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.941 0.880 -6.176 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.640 -0.249 -5.729 1.00 0.00 H new ATOM 500 N LYS A 35 5.160 2.791 -3.603 1.00 0.00 N ATOM 501 CA LYS A 35 6.469 2.783 -4.280 1.00 0.00 C ATOM 502 C LYS A 35 6.541 1.691 -5.354 1.00 0.00 C ATOM 503 O LYS A 35 6.999 1.941 -6.469 1.00 0.00 O ATOM 504 CB LYS A 35 7.597 2.614 -3.242 1.00 0.00 C ATOM 505 CG LYS A 35 8.991 2.944 -3.807 1.00 0.00 C ATOM 506 CD LYS A 35 9.214 4.445 -4.060 1.00 0.00 C ATOM 507 CE LYS A 35 9.505 5.197 -2.753 1.00 0.00 C ATOM 508 NZ LYS A 35 9.443 6.673 -2.928 1.00 0.00 N ATOM 0 H LYS A 35 5.221 2.628 -2.598 1.00 0.00 H new ATOM 0 HA LYS A 35 6.598 3.740 -4.786 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.396 3.259 -2.387 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.594 1.588 -2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.750 2.585 -3.112 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.133 2.402 -4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.046 4.579 -4.752 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.331 4.870 -4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.786 4.892 -1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.493 4.917 -2.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.166 7.124 -2.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.618 6.912 -3.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.501 7.016 -2.650 1.00 0.00 H new ATOM 522 N SER A 36 6.066 0.493 -5.007 1.00 0.00 N ATOM 523 CA SER A 36 5.856 -0.639 -5.923 1.00 0.00 C ATOM 524 C SER A 36 4.902 -1.687 -5.337 1.00 0.00 C ATOM 525 O SER A 36 4.533 -1.645 -4.161 1.00 0.00 O ATOM 526 CB SER A 36 7.193 -1.305 -6.281 1.00 0.00 C ATOM 527 OG SER A 36 7.055 -2.159 -7.408 1.00 0.00 O ATOM 0 H SER A 36 5.806 0.273 -4.046 1.00 0.00 H new ATOM 0 HA SER A 36 5.399 -0.233 -6.825 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.939 -0.539 -6.491 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.556 -1.879 -5.429 1.00 0.00 H new ATOM 0 HG SER A 36 7.921 -2.569 -7.616 1.00 0.00 H new ATOM 533 N GLU A 37 4.512 -2.647 -6.167 1.00 0.00 N ATOM 534 CA GLU A 37 3.763 -3.843 -5.809 1.00 0.00 C ATOM 535 C GLU A 37 4.617 -4.870 -5.042 1.00 0.00 C ATOM 536 O GLU A 37 5.837 -4.952 -5.211 1.00 0.00 O ATOM 537 CB GLU A 37 3.167 -4.466 -7.082 1.00 0.00 C ATOM 538 CG GLU A 37 4.167 -4.730 -8.221 1.00 0.00 C ATOM 539 CD GLU A 37 3.488 -5.458 -9.395 1.00 0.00 C ATOM 540 OE1 GLU A 37 2.894 -4.786 -10.274 1.00 0.00 O ATOM 541 OE2 GLU A 37 3.550 -6.712 -9.457 1.00 0.00 O ATOM 0 H GLU A 37 4.723 -2.608 -7.164 1.00 0.00 H new ATOM 0 HA GLU A 37 2.962 -3.548 -5.132 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.690 -5.409 -6.815 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.383 -3.807 -7.456 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.586 -3.785 -8.568 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.998 -5.329 -7.849 1.00 0.00 H new ATOM 548 N GLY A 38 3.954 -5.682 -4.213 1.00 0.00 N ATOM 549 CA GLY A 38 4.581 -6.657 -3.316 1.00 0.00 C ATOM 550 C GLY A 38 5.110 -6.008 -2.032 1.00 0.00 C ATOM 551 O GLY A 38 5.582 -4.868 -2.036 1.00 0.00 O ATOM 0 H GLY A 38 2.936 -5.679 -4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.856 -7.429 -3.058 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.402 -7.151 -3.836 1.00 0.00 H new ATOM 555 N SER A 39 5.053 -6.735 -0.916 1.00 0.00 N ATOM 556 CA SER A 39 5.673 -6.331 0.354 1.00 0.00 C ATOM 557 C SER A 39 7.186 -6.142 0.207 1.00 0.00 C ATOM 558 O SER A 39 7.877 -6.961 -0.408 1.00 0.00 O ATOM 559 CB SER A 39 5.368 -7.345 1.458 1.00 0.00 C ATOM 560 OG SER A 39 5.470 -8.690 1.003 1.00 0.00 O ATOM 0 H SER A 39 4.570 -7.632 -0.864 1.00 0.00 H new ATOM 0 HA SER A 39 5.241 -5.371 0.635 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.057 -7.192 2.288 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.363 -7.169 1.841 1.00 0.00 H new ATOM 0 HG SER A 39 5.269 -9.301 1.742 1.00 0.00 H new ATOM 566 N CYS A 40 7.702 -5.034 0.746 1.00 0.00 N ATOM 567 CA CYS A 40 9.101 -4.644 0.535 1.00 0.00 C ATOM 568 C CYS A 40 10.091 -5.233 1.558 1.00 0.00 C ATOM 569 O CYS A 40 9.719 -5.533 2.700 1.00 0.00 O ATOM 570 CB CYS A 40 9.256 -3.120 0.435 1.00 0.00 C ATOM 571 SG CYS A 40 8.197 -2.052 1.437 1.00 0.00 S ATOM 0 H CYS A 40 7.172 -4.390 1.333 1.00 0.00 H new ATOM 0 HA CYS A 40 9.371 -5.089 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.290 -2.880 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.105 -2.844 -0.609 1.00 0.00 H new