USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 1 SER N :NH3+ 134:sc= 0.348 (180deg=0.0161) USER MOD Single : A 1 SER OG : rot 180:sc= 0.135 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.04) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0811 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 160:sc= -0.983 USER MOD Single : A 23 THR OG1 : rot -51:sc= 0.65 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0699 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -17.893 -6.877 -3.733 1.00 0.00 N ATOM 2 CA SER A 1 -17.284 -6.093 -4.839 1.00 0.00 C ATOM 3 C SER A 1 -17.604 -4.608 -4.703 1.00 0.00 C ATOM 4 O SER A 1 -18.406 -4.210 -3.858 1.00 0.00 O ATOM 5 CB SER A 1 -17.818 -6.630 -6.167 1.00 0.00 C ATOM 6 OG SER A 1 -18.000 -8.034 -6.115 1.00 0.00 O ATOM 0 H1 SER A 1 -18.357 -7.723 -4.122 1.00 0.00 H new ATOM 0 H2 SER A 1 -17.152 -7.166 -3.063 1.00 0.00 H new ATOM 0 H3 SER A 1 -18.597 -6.292 -3.239 1.00 0.00 H new ATOM 0 HA SER A 1 -16.200 -6.199 -4.799 1.00 0.00 H new ATOM 0 HB2 SER A 1 -18.766 -6.146 -6.403 1.00 0.00 H new ATOM 0 HB3 SER A 1 -17.124 -6.380 -6.969 1.00 0.00 H new ATOM 0 HG SER A 1 -18.344 -8.351 -6.976 1.00 0.00 H new ATOM 14 N VAL A 2 -16.973 -3.794 -5.545 1.00 0.00 N ATOM 15 CA VAL A 2 -17.190 -2.351 -5.523 1.00 0.00 C ATOM 16 C VAL A 2 -16.999 -1.784 -4.118 1.00 0.00 C ATOM 17 O VAL A 2 -17.966 -1.424 -3.445 1.00 0.00 O ATOM 18 CB VAL A 2 -18.600 -1.995 -6.031 1.00 0.00 C ATOM 19 CG1 VAL A 2 -18.806 -0.486 -6.045 1.00 0.00 C ATOM 20 CG2 VAL A 2 -18.833 -2.585 -7.413 1.00 0.00 C ATOM 0 H VAL A 2 -16.307 -4.109 -6.251 1.00 0.00 H new ATOM 0 HA VAL A 2 -16.449 -1.905 -6.187 1.00 0.00 H new ATOM 0 HB VAL A 2 -19.330 -2.428 -5.346 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.809 -0.259 -6.407 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.688 -0.093 -5.035 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.069 -0.024 -6.703 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -19.834 -2.324 -7.756 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -18.095 -2.185 -8.108 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -18.737 -3.670 -7.366 1.00 0.00 H new ATOM 30 N GLN A 3 -15.746 -1.706 -3.683 1.00 0.00 N ATOM 31 CA GLN A 3 -15.427 -1.182 -2.361 1.00 0.00 C ATOM 32 C GLN A 3 -15.120 0.310 -2.427 1.00 0.00 C ATOM 33 O GLN A 3 -15.362 0.959 -3.444 1.00 0.00 O ATOM 34 CB GLN A 3 -14.235 -1.936 -1.765 1.00 0.00 C ATOM 35 CG GLN A 3 -14.332 -3.445 -1.923 1.00 0.00 C ATOM 36 CD GLN A 3 -13.270 -4.183 -1.131 1.00 0.00 C ATOM 37 OE1 GLN A 3 -12.356 -3.573 -0.577 1.00 0.00 O ATOM 38 NE2 GLN A 3 -13.387 -5.505 -1.073 1.00 0.00 N ATOM 0 H GLN A 3 -14.935 -1.999 -4.227 1.00 0.00 H new ATOM 0 HA GLN A 3 -16.297 -1.327 -1.720 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -13.319 -1.587 -2.242 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -14.155 -1.694 -0.705 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -15.318 -3.778 -1.600 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -14.238 -3.703 -2.978 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -14.161 -5.970 -1.548 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.703 -6.055 -0.554 1.00 0.00 H new ATOM 47 N ILE A 4 -14.587 0.849 -1.335 1.00 0.00 N ATOM 48 CA ILE A 4 -14.247 2.266 -1.271 1.00 0.00 C ATOM 49 C ILE A 4 -12.763 2.488 -1.545 1.00 0.00 C ATOM 50 O ILE A 4 -12.151 3.408 -1.005 1.00 0.00 O ATOM 51 CB ILE A 4 -14.600 2.868 0.104 1.00 0.00 C ATOM 52 CG1 ILE A 4 -16.016 2.462 0.519 1.00 0.00 C ATOM 53 CG2 ILE A 4 -14.465 4.383 0.069 1.00 0.00 C ATOM 54 CD1 ILE A 4 -16.086 1.839 1.897 1.00 0.00 C ATOM 0 H ILE A 4 -14.381 0.327 -0.483 1.00 0.00 H new ATOM 0 HA ILE A 4 -14.835 2.767 -2.040 1.00 0.00 H new ATOM 0 HB ILE A 4 -13.902 2.477 0.844 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -16.660 3.341 0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -16.412 1.756 -0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -14.717 4.793 1.047 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.439 4.651 -0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -15.142 4.791 -0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -17.119 1.576 2.125 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -15.469 0.941 1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -15.721 2.551 2.637 1.00 0.00 H new ATOM 66 N LEU A 5 -12.191 1.636 -2.391 1.00 0.00 N ATOM 67 CA LEU A 5 -10.777 1.736 -2.740 1.00 0.00 C ATOM 68 C LEU A 5 -10.391 0.666 -3.756 1.00 0.00 C ATOM 69 O LEU A 5 -10.183 -0.494 -3.402 1.00 0.00 O ATOM 70 CB LEU A 5 -9.909 1.604 -1.487 1.00 0.00 C ATOM 71 CG LEU A 5 -10.336 0.502 -0.514 1.00 0.00 C ATOM 72 CD1 LEU A 5 -9.528 -0.765 -0.752 1.00 0.00 C ATOM 73 CD2 LEU A 5 -10.181 0.972 0.925 1.00 0.00 C ATOM 0 H LEU A 5 -12.685 0.869 -2.847 1.00 0.00 H new ATOM 0 HA LEU A 5 -10.608 2.715 -3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.880 1.417 -1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.915 2.557 -0.958 1.00 0.00 H new ATOM 0 HG LEU A 5 -11.388 0.276 -0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.846 -1.536 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.689 -1.113 -1.772 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.469 -0.554 -0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.489 0.176 1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.138 1.227 1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.805 1.851 1.090 1.00 0.00 H new ATOM 85 N ARG A 6 -10.300 1.066 -5.021 1.00 0.00 N ATOM 86 CA ARG A 6 -9.938 0.141 -6.089 1.00 0.00 C ATOM 87 C ARG A 6 -8.433 -0.113 -6.106 1.00 0.00 C ATOM 88 O ARG A 6 -7.754 0.183 -7.089 1.00 0.00 O ATOM 89 CB ARG A 6 -10.395 0.690 -7.442 1.00 0.00 C ATOM 90 CG ARG A 6 -10.879 -0.384 -8.404 1.00 0.00 C ATOM 91 CD ARG A 6 -12.141 0.047 -9.135 1.00 0.00 C ATOM 92 NE ARG A 6 -13.199 0.450 -8.211 1.00 0.00 N ATOM 93 CZ ARG A 6 -14.361 0.972 -8.597 1.00 0.00 C ATOM 94 NH1 ARG A 6 -14.618 1.155 -9.886 1.00 0.00 N ATOM 95 NH2 ARG A 6 -15.269 1.311 -7.691 1.00 0.00 N ATOM 0 H ARG A 6 -10.472 2.023 -5.331 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.442 -0.807 -5.902 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.198 1.409 -7.280 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.569 1.232 -7.902 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.095 -0.604 -9.129 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.073 -1.305 -7.854 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.908 0.876 -9.803 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.497 -0.773 -9.758 1.00 0.00 H new ATOM 0 HE ARG A 6 -13.038 0.324 -7.212 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -13.923 0.895 -10.586 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.510 1.555 -10.176 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -15.076 1.172 -6.699 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -16.160 1.711 -7.986 1.00 0.00 H new ATOM 109 N CYS A 7 -7.919 -0.659 -5.008 1.00 0.00 N ATOM 110 CA CYS A 7 -6.494 -0.951 -4.894 1.00 0.00 C ATOM 111 C CYS A 7 -6.252 -2.084 -3.900 1.00 0.00 C ATOM 112 O CYS A 7 -6.015 -1.840 -2.717 1.00 0.00 O ATOM 113 CB CYS A 7 -5.730 0.299 -4.456 1.00 0.00 C ATOM 114 SG CYS A 7 -5.547 1.557 -5.762 1.00 0.00 S ATOM 0 H CYS A 7 -8.468 -0.908 -4.185 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.131 -1.265 -5.873 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.244 0.746 -3.605 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.739 0.003 -4.110 1.00 0.00 H new ATOM 119 N PRO A 8 -6.310 -3.345 -4.366 1.00 0.00 N ATOM 120 CA PRO A 8 -6.098 -4.514 -3.507 1.00 0.00 C ATOM 121 C PRO A 8 -4.757 -4.472 -2.785 1.00 0.00 C ATOM 122 O PRO A 8 -4.106 -3.430 -2.717 1.00 0.00 O ATOM 123 CB PRO A 8 -6.142 -5.706 -4.474 1.00 0.00 C ATOM 124 CG PRO A 8 -6.029 -5.121 -5.842 1.00 0.00 C ATOM 125 CD PRO A 8 -6.589 -3.731 -5.757 1.00 0.00 C ATOM 0 HA PRO A 8 -6.849 -4.566 -2.719 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.325 -6.401 -4.277 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.071 -6.266 -4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.990 -5.102 -6.171 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.582 -5.719 -6.567 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.108 -3.058 -6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.657 -3.712 -5.974 1.00 0.00 H new ATOM 133 N ASP A 9 -4.354 -5.617 -2.247 1.00 0.00 N ATOM 134 CA ASP A 9 -3.090 -5.723 -1.527 1.00 0.00 C ATOM 135 C ASP A 9 -1.917 -5.345 -2.426 1.00 0.00 C ATOM 136 O ASP A 9 -1.871 -5.725 -3.596 1.00 0.00 O ATOM 137 CB ASP A 9 -2.902 -7.143 -0.993 1.00 0.00 C ATOM 138 CG ASP A 9 -2.240 -7.165 0.372 1.00 0.00 C ATOM 139 OD1 ASP A 9 -2.906 -6.790 1.360 1.00 0.00 O ATOM 140 OD2 ASP A 9 -1.057 -7.554 0.452 1.00 0.00 O ATOM 0 H ASP A 9 -4.885 -6.487 -2.296 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.119 -5.027 -0.688 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.872 -7.636 -0.931 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.297 -7.716 -1.696 1.00 0.00 H new ATOM 145 N GLY A 10 -0.970 -4.596 -1.870 1.00 0.00 N ATOM 146 CA GLY A 10 0.189 -4.179 -2.637 1.00 0.00 C ATOM 147 C GLY A 10 -0.030 -2.869 -3.372 1.00 0.00 C ATOM 148 O GLY A 10 0.909 -2.298 -3.926 1.00 0.00 O ATOM 0 H GLY A 10 -0.985 -4.271 -0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.043 -4.076 -1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.440 -4.957 -3.358 1.00 0.00 H new ATOM 152 N MET A 11 -1.272 -2.390 -3.380 1.00 0.00 N ATOM 153 CA MET A 11 -1.603 -1.139 -4.054 1.00 0.00 C ATOM 154 C MET A 11 -2.455 -0.247 -3.157 1.00 0.00 C ATOM 155 O MET A 11 -3.359 -0.720 -2.469 1.00 0.00 O ATOM 156 CB MET A 11 -2.343 -1.423 -5.362 1.00 0.00 C ATOM 157 CG MET A 11 -1.431 -1.472 -6.577 1.00 0.00 C ATOM 158 SD MET A 11 -2.334 -1.751 -8.114 1.00 0.00 S ATOM 159 CE MET A 11 -0.993 -2.163 -9.226 1.00 0.00 C ATOM 0 H MET A 11 -2.063 -2.849 -2.928 1.00 0.00 H new ATOM 0 HA MET A 11 -0.673 -0.616 -4.276 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.869 -2.374 -5.274 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.100 -0.654 -5.516 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.879 -0.535 -6.650 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.696 -2.266 -6.443 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.393 -2.363 -10.220 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.293 -1.329 -9.277 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.475 -3.049 -8.859 1.00 0.00 H new ATOM 169 N GLN A 12 -2.161 1.051 -3.172 1.00 0.00 N ATOM 170 CA GLN A 12 -2.901 2.011 -2.361 1.00 0.00 C ATOM 171 C GLN A 12 -2.876 3.396 -3.002 1.00 0.00 C ATOM 172 O GLN A 12 -1.893 3.780 -3.635 1.00 0.00 O ATOM 173 CB GLN A 12 -2.315 2.078 -0.949 1.00 0.00 C ATOM 174 CG GLN A 12 -3.021 1.174 0.047 1.00 0.00 C ATOM 175 CD GLN A 12 -4.264 1.812 0.633 1.00 0.00 C ATOM 176 OE1 GLN A 12 -5.353 1.239 0.585 1.00 0.00 O ATOM 177 NE2 GLN A 12 -4.109 3.006 1.194 1.00 0.00 N ATOM 0 H GLN A 12 -1.417 1.460 -3.736 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.937 1.676 -2.300 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.260 1.806 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.366 3.107 -0.592 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.294 0.240 -0.445 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.333 0.920 0.853 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.189 3.445 1.212 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.910 3.484 1.607 1.00 0.00 H new ATOM 186 N MET A 13 -3.966 4.139 -2.835 1.00 0.00 N ATOM 187 CA MET A 13 -4.069 5.481 -3.396 1.00 0.00 C ATOM 188 C MET A 13 -3.398 6.505 -2.488 1.00 0.00 C ATOM 189 O MET A 13 -3.542 6.456 -1.267 1.00 0.00 O ATOM 190 CB MET A 13 -5.537 5.855 -3.609 1.00 0.00 C ATOM 191 CG MET A 13 -6.076 5.456 -4.973 1.00 0.00 C ATOM 192 SD MET A 13 -7.279 6.634 -5.616 1.00 0.00 S ATOM 193 CE MET A 13 -8.681 6.300 -4.553 1.00 0.00 C ATOM 0 H MET A 13 -4.790 3.834 -2.316 1.00 0.00 H new ATOM 0 HA MET A 13 -3.556 5.486 -4.358 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.140 5.379 -2.836 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.651 6.932 -3.484 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.247 5.369 -5.676 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.539 4.472 -4.903 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.510 6.953 -4.828 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.985 5.260 -4.668 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.403 6.484 -3.515 1.00 0.00 H new ATOM 203 N LEU A 14 -2.663 7.433 -3.093 1.00 0.00 N ATOM 204 CA LEU A 14 -1.968 8.470 -2.338 1.00 0.00 C ATOM 205 C LEU A 14 -2.725 9.792 -2.408 1.00 0.00 C ATOM 206 O LEU A 14 -3.800 9.873 -2.999 1.00 0.00 O ATOM 207 CB LEU A 14 -0.546 8.653 -2.871 1.00 0.00 C ATOM 208 CG LEU A 14 0.199 7.357 -3.192 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.621 7.655 -3.639 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.200 6.432 -1.985 1.00 0.00 C ATOM 0 H LEU A 14 -2.533 7.488 -4.103 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.919 8.155 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.589 9.262 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.032 9.213 -2.136 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.318 6.855 -4.010 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.135 6.720 -3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.598 8.280 -4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.150 8.179 -2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.734 5.514 -2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.693 6.926 -1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.827 6.192 -1.710 1.00 0.00 H new ATOM 222 N ARG A 15 -2.153 10.827 -1.800 1.00 0.00 N ATOM 223 CA ARG A 15 -2.772 12.147 -1.793 1.00 0.00 C ATOM 224 C ARG A 15 -2.907 12.693 -3.211 1.00 0.00 C ATOM 225 O ARG A 15 -3.855 13.413 -3.522 1.00 0.00 O ATOM 226 CB ARG A 15 -1.950 13.114 -0.939 1.00 0.00 C ATOM 227 CG ARG A 15 -2.340 13.111 0.529 1.00 0.00 C ATOM 228 CD ARG A 15 -1.998 11.787 1.194 1.00 0.00 C ATOM 229 NE ARG A 15 -1.976 11.896 2.651 1.00 0.00 N ATOM 230 CZ ARG A 15 -0.964 12.416 3.341 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.110 12.876 2.712 1.00 0.00 N ATOM 232 NH2 ARG A 15 -1.025 12.477 4.663 1.00 0.00 N ATOM 0 H ARG A 15 -1.262 10.776 -1.306 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.769 12.050 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.895 12.856 -1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.065 14.123 -1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.826 13.922 1.045 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.409 13.301 0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.728 11.033 0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.025 11.445 0.841 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.784 11.553 3.170 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.163 12.832 1.694 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.883 13.274 3.246 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.848 12.125 5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.249 12.876 5.191 1.00 0.00 H new ATOM 246 N SER A 16 -1.953 12.341 -4.068 1.00 0.00 N ATOM 247 CA SER A 16 -1.965 12.796 -5.453 1.00 0.00 C ATOM 248 C SER A 16 -3.164 12.224 -6.203 1.00 0.00 C ATOM 249 O SER A 16 -3.692 12.853 -7.120 1.00 0.00 O ATOM 250 CB SER A 16 -0.669 12.390 -6.156 1.00 0.00 C ATOM 251 OG SER A 16 -0.118 11.220 -5.575 1.00 0.00 O ATOM 0 H SER A 16 -1.163 11.743 -3.827 1.00 0.00 H new ATOM 0 HA SER A 16 -2.045 13.883 -5.452 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.865 12.217 -7.214 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.052 13.205 -6.094 1.00 0.00 H new ATOM 0 HG SER A 16 0.709 10.980 -6.043 1.00 0.00 H new ATOM 257 N GLY A 17 -3.590 11.029 -5.807 1.00 0.00 N ATOM 258 CA GLY A 17 -4.724 10.394 -6.451 1.00 0.00 C ATOM 259 C GLY A 17 -4.350 9.092 -7.132 1.00 0.00 C ATOM 260 O GLY A 17 -5.180 8.192 -7.264 1.00 0.00 O ATOM 0 H GLY A 17 -3.169 10.489 -5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.499 10.203 -5.709 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.149 11.076 -7.187 1.00 0.00 H new ATOM 264 N GLN A 18 -3.098 8.992 -7.566 1.00 0.00 N ATOM 265 CA GLN A 18 -2.615 7.791 -8.239 1.00 0.00 C ATOM 266 C GLN A 18 -2.348 6.675 -7.233 1.00 0.00 C ATOM 267 O GLN A 18 -1.968 6.933 -6.091 1.00 0.00 O ATOM 268 CB GLN A 18 -1.341 8.100 -9.026 1.00 0.00 C ATOM 269 CG GLN A 18 -1.602 8.556 -10.452 1.00 0.00 C ATOM 270 CD GLN A 18 -0.466 9.386 -11.016 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.283 10.544 -10.641 1.00 0.00 O ATOM 272 NE2 GLN A 18 0.303 8.796 -11.923 1.00 0.00 N ATOM 0 H GLN A 18 -2.399 9.728 -7.464 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.388 7.455 -8.930 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.780 8.874 -8.503 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.712 7.210 -9.047 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.759 7.683 -11.086 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.522 9.140 -10.480 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.114 7.834 -12.204 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.083 9.305 -12.339 1.00 0.00 H new ATOM 281 N CYS A 19 -2.549 5.435 -7.666 1.00 0.00 N ATOM 282 CA CYS A 19 -2.329 4.281 -6.805 1.00 0.00 C ATOM 283 C CYS A 19 -0.924 3.719 -6.995 1.00 0.00 C ATOM 284 O CYS A 19 -0.599 3.181 -8.053 1.00 0.00 O ATOM 285 CB CYS A 19 -3.368 3.195 -7.095 1.00 0.00 C ATOM 286 SG CYS A 19 -3.558 1.970 -5.760 1.00 0.00 S ATOM 0 H CYS A 19 -2.864 5.204 -8.608 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.433 4.608 -5.770 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.332 3.669 -7.278 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.089 2.676 -8.012 1.00 0.00 H new ATOM 291 N VAL A 20 -0.095 3.849 -5.965 1.00 0.00 N ATOM 292 CA VAL A 20 1.276 3.355 -6.019 1.00 0.00 C ATOM 293 C VAL A 20 1.405 2.011 -5.310 1.00 0.00 C ATOM 294 O VAL A 20 0.575 1.658 -4.472 1.00 0.00 O ATOM 295 CB VAL A 20 2.260 4.355 -5.383 1.00 0.00 C ATOM 296 CG1 VAL A 20 3.696 3.921 -5.626 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.020 5.757 -5.924 1.00 0.00 C ATOM 0 H VAL A 20 -0.349 4.293 -5.082 1.00 0.00 H new ATOM 0 HA VAL A 20 1.526 3.232 -7.073 1.00 0.00 H new ATOM 0 HB VAL A 20 2.088 4.371 -4.307 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.376 4.640 -5.169 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.858 2.937 -5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.885 3.874 -6.698 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.724 6.450 -5.464 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.163 5.759 -7.005 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.001 6.067 -5.692 1.00 0.00 H new ATOM 307 N ALA A 21 2.451 1.267 -5.651 1.00 0.00 N ATOM 308 CA ALA A 21 2.690 -0.039 -5.048 1.00 0.00 C ATOM 309 C ALA A 21 3.071 0.097 -3.578 1.00 0.00 C ATOM 310 O ALA A 21 4.191 0.491 -3.250 1.00 0.00 O ATOM 311 CB ALA A 21 3.778 -0.781 -5.810 1.00 0.00 C ATOM 0 H ALA A 21 3.147 1.546 -6.342 1.00 0.00 H new ATOM 0 HA ALA A 21 1.765 -0.613 -5.106 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.946 -1.754 -5.349 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.467 -0.919 -6.846 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.701 -0.202 -5.782 1.00 0.00 H new ATOM 317 N THR A 22 2.134 -0.234 -2.695 1.00 0.00 N ATOM 318 CA THR A 22 2.372 -0.148 -1.259 1.00 0.00 C ATOM 319 C THR A 22 3.167 -1.357 -0.770 1.00 0.00 C ATOM 320 O THR A 22 2.593 -2.375 -0.385 1.00 0.00 O ATOM 321 CB THR A 22 1.044 -0.053 -0.501 1.00 0.00 C ATOM 322 OG1 THR A 22 -0.051 -0.043 -1.399 1.00 0.00 O ATOM 323 CG2 THR A 22 0.940 1.185 0.364 1.00 0.00 C ATOM 0 H THR A 22 1.203 -0.564 -2.949 1.00 0.00 H new ATOM 0 HA THR A 22 2.954 0.753 -1.065 1.00 0.00 H new ATOM 0 HB THR A 22 1.015 -0.933 0.142 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.867 -0.302 -0.923 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.023 1.193 0.874 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.741 1.181 1.103 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.027 2.074 -0.261 1.00 0.00 H new ATOM 331 N THR A 23 4.489 -1.234 -0.790 1.00 0.00 N ATOM 332 CA THR A 23 5.363 -2.317 -0.350 1.00 0.00 C ATOM 333 C THR A 23 6.333 -1.830 0.723 1.00 0.00 C ATOM 334 O THR A 23 7.522 -2.146 0.689 1.00 0.00 O ATOM 335 CB THR A 23 6.142 -2.885 -1.538 1.00 0.00 C ATOM 336 OG1 THR A 23 6.926 -3.996 -1.139 1.00 0.00 O ATOM 337 CG2 THR A 23 7.068 -1.878 -2.185 1.00 0.00 C ATOM 0 H THR A 23 4.979 -0.397 -1.105 1.00 0.00 H new ATOM 0 HA THR A 23 4.741 -3.103 0.077 1.00 0.00 H new ATOM 0 HB THR A 23 5.385 -3.177 -2.266 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.463 -3.753 -0.356 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.589 -2.347 -3.020 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.487 -1.031 -2.549 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.796 -1.530 -1.452 1.00 0.00 H new ATOM 345 N GLU A 24 5.815 -1.062 1.677 1.00 0.00 N ATOM 346 CA GLU A 24 6.635 -0.531 2.763 1.00 0.00 C ATOM 347 C GLU A 24 7.335 -1.660 3.520 1.00 0.00 C ATOM 348 O GLU A 24 6.693 -2.422 4.242 1.00 0.00 O ATOM 349 CB GLU A 24 5.769 0.282 3.728 1.00 0.00 C ATOM 350 CG GLU A 24 6.555 1.303 4.536 1.00 0.00 C ATOM 351 CD GLU A 24 5.678 2.099 5.480 1.00 0.00 C ATOM 352 OE1 GLU A 24 5.431 1.621 6.607 1.00 0.00 O ATOM 353 OE2 GLU A 24 5.235 3.202 5.093 1.00 0.00 O ATOM 0 H GLU A 24 4.832 -0.793 1.721 1.00 0.00 H new ATOM 0 HA GLU A 24 7.396 0.118 2.329 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.994 0.798 3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.263 -0.400 4.412 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.328 0.790 5.109 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.063 1.986 3.855 1.00 0.00 H new ATOM 360 N PRO A 25 8.667 -1.785 3.365 1.00 0.00 N ATOM 361 CA PRO A 25 9.442 -2.831 4.041 1.00 0.00 C ATOM 362 C PRO A 25 9.615 -2.552 5.531 1.00 0.00 C ATOM 363 O PRO A 25 9.599 -1.399 5.962 1.00 0.00 O ATOM 364 CB PRO A 25 10.793 -2.781 3.328 1.00 0.00 C ATOM 365 CG PRO A 25 10.917 -1.374 2.856 1.00 0.00 C ATOM 366 CD PRO A 25 9.520 -0.924 2.522 1.00 0.00 C ATOM 0 HA PRO A 25 8.951 -3.803 3.989 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.607 -3.046 4.002 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.828 -3.483 2.495 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.357 -0.741 3.627 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.566 -1.311 1.983 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.374 0.132 2.750 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.299 -1.055 1.463 1.00 0.00 H new ATOM 374 N PRO A 26 9.788 -3.610 6.343 1.00 0.00 N ATOM 375 CA PRO A 26 9.965 -3.472 7.791 1.00 0.00 C ATOM 376 C PRO A 26 11.335 -2.908 8.155 1.00 0.00 C ATOM 377 O PRO A 26 12.067 -2.423 7.293 1.00 0.00 O ATOM 378 CB PRO A 26 9.825 -4.906 8.302 1.00 0.00 C ATOM 379 CG PRO A 26 10.244 -5.758 7.155 1.00 0.00 C ATOM 380 CD PRO A 26 9.821 -5.022 5.913 1.00 0.00 C ATOM 0 HA PRO A 26 9.246 -2.778 8.226 1.00 0.00 H new ATOM 0 HB2 PRO A 26 10.455 -5.079 9.175 1.00 0.00 H new ATOM 0 HB3 PRO A 26 8.799 -5.121 8.602 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.322 -5.921 7.164 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.773 -6.740 7.206 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.525 -5.176 5.096 1.00 0.00 H new ATOM 0 HD3 PRO A 26 8.845 -5.357 5.561 1.00 0.00 H new ATOM 388 N PHE A 27 11.678 -2.980 9.437 1.00 0.00 N ATOM 389 CA PHE A 27 12.960 -2.478 9.917 1.00 0.00 C ATOM 390 C PHE A 27 14.117 -3.182 9.211 1.00 0.00 C ATOM 391 O PHE A 27 13.910 -4.148 8.475 1.00 0.00 O ATOM 392 CB PHE A 27 13.072 -2.670 11.431 1.00 0.00 C ATOM 393 CG PHE A 27 13.383 -1.402 12.177 1.00 0.00 C ATOM 394 CD1 PHE A 27 14.694 -1.009 12.383 1.00 0.00 C ATOM 395 CD2 PHE A 27 12.362 -0.606 12.670 1.00 0.00 C ATOM 396 CE1 PHE A 27 14.983 0.155 13.068 1.00 0.00 C ATOM 397 CE2 PHE A 27 12.644 0.559 13.356 1.00 0.00 C ATOM 398 CZ PHE A 27 13.957 0.941 13.555 1.00 0.00 C ATOM 0 H PHE A 27 11.085 -3.382 10.163 1.00 0.00 H new ATOM 0 HA PHE A 27 13.016 -1.413 9.691 1.00 0.00 H new ATOM 0 HB2 PHE A 27 12.136 -3.082 11.807 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.850 -3.404 11.639 1.00 0.00 H new ATOM 0 HD1 PHE A 27 15.500 -1.619 12.004 1.00 0.00 H new ATOM 0 HD2 PHE A 27 11.334 -0.900 12.516 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.010 0.450 13.223 1.00 0.00 H new ATOM 0 HE2 PHE A 27 11.839 1.171 13.736 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.180 1.852 14.090 1.00 0.00 H new ATOM 408 N ASP A 28 15.332 -2.693 9.436 1.00 0.00 N ATOM 409 CA ASP A 28 16.516 -3.277 8.817 1.00 0.00 C ATOM 410 C ASP A 28 16.672 -4.745 9.211 1.00 0.00 C ATOM 411 O ASP A 28 16.688 -5.626 8.352 1.00 0.00 O ATOM 412 CB ASP A 28 17.768 -2.488 9.211 1.00 0.00 C ATOM 413 CG ASP A 28 18.242 -1.567 8.104 1.00 0.00 C ATOM 414 OD1 ASP A 28 18.031 -1.904 6.920 1.00 0.00 O ATOM 415 OD2 ASP A 28 18.825 -0.509 8.421 1.00 0.00 O ATOM 0 H ASP A 28 15.522 -1.895 10.042 1.00 0.00 H new ATOM 0 HA ASP A 28 16.392 -3.225 7.735 1.00 0.00 H new ATOM 0 HB2 ASP A 28 17.558 -1.900 10.104 1.00 0.00 H new ATOM 0 HB3 ASP A 28 18.567 -3.184 9.468 1.00 0.00 H new ATOM 420 N PRO A 29 16.786 -5.032 10.522 1.00 0.00 N ATOM 421 CA PRO A 29 16.937 -6.405 11.016 1.00 0.00 C ATOM 422 C PRO A 29 15.944 -7.368 10.371 1.00 0.00 C ATOM 423 O PRO A 29 15.030 -6.949 9.660 1.00 0.00 O ATOM 424 CB PRO A 29 16.652 -6.270 12.511 1.00 0.00 C ATOM 425 CG PRO A 29 17.055 -4.876 12.848 1.00 0.00 C ATOM 426 CD PRO A 29 16.774 -4.047 11.621 1.00 0.00 C ATOM 0 HA PRO A 29 17.920 -6.816 10.787 1.00 0.00 H new ATOM 0 HB2 PRO A 29 15.598 -6.442 12.730 1.00 0.00 H new ATOM 0 HB3 PRO A 29 17.221 -6.998 13.090 1.00 0.00 H new ATOM 0 HG2 PRO A 29 16.493 -4.505 13.705 1.00 0.00 H new ATOM 0 HG3 PRO A 29 18.111 -4.830 13.115 1.00 0.00 H new ATOM 0 HD2 PRO A 29 15.812 -3.539 11.693 1.00 0.00 H new ATOM 0 HD3 PRO A 29 17.531 -3.277 11.476 1.00 0.00 H new ATOM 434 N ASP A 30 16.131 -8.660 10.622 1.00 0.00 N ATOM 435 CA ASP A 30 15.251 -9.681 10.064 1.00 0.00 C ATOM 436 C ASP A 30 15.130 -10.871 11.008 1.00 0.00 C ATOM 437 O ASP A 30 14.084 -11.089 11.620 1.00 0.00 O ATOM 438 CB ASP A 30 15.770 -10.142 8.700 1.00 0.00 C ATOM 439 CG ASP A 30 14.850 -11.152 8.043 1.00 0.00 C ATOM 440 OD1 ASP A 30 13.642 -10.862 7.920 1.00 0.00 O ATOM 441 OD2 ASP A 30 15.339 -12.231 7.649 1.00 0.00 O ATOM 0 H ASP A 30 16.883 -9.024 11.207 1.00 0.00 H new ATOM 0 HA ASP A 30 14.261 -9.243 9.937 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.882 -9.277 8.046 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.760 -10.581 8.821 1.00 0.00 H new ATOM 446 N SER A 31 16.207 -11.637 11.121 1.00 0.00 N ATOM 447 CA SER A 31 16.226 -12.809 11.989 1.00 0.00 C ATOM 448 C SER A 31 17.603 -13.465 11.987 1.00 0.00 C ATOM 449 O SER A 31 17.815 -14.483 11.328 1.00 0.00 O ATOM 450 CB SER A 31 15.166 -13.818 11.544 1.00 0.00 C ATOM 451 OG SER A 31 14.909 -13.709 10.154 1.00 0.00 O ATOM 0 H SER A 31 17.080 -11.468 10.622 1.00 0.00 H new ATOM 0 HA SER A 31 16.001 -12.482 13.004 1.00 0.00 H new ATOM 0 HB2 SER A 31 15.501 -14.829 11.777 1.00 0.00 H new ATOM 0 HB3 SER A 31 14.244 -13.652 12.102 1.00 0.00 H new ATOM 0 HG SER A 31 14.229 -14.365 9.895 1.00 0.00 H new ATOM 457 N TYR A 32 18.535 -12.876 12.728 1.00 0.00 N ATOM 458 CA TYR A 32 19.892 -13.404 12.811 1.00 0.00 C ATOM 459 C TYR A 32 20.006 -14.439 13.925 1.00 0.00 C ATOM 460 O TYR A 32 18.954 -14.913 14.402 1.00 0.00 O ATOM 461 CB TYR A 32 20.889 -12.268 13.049 1.00 0.00 C ATOM 462 CG TYR A 32 20.504 -11.353 14.190 1.00 0.00 C ATOM 463 CD1 TYR A 32 20.490 -11.812 15.500 1.00 0.00 C ATOM 464 CD2 TYR A 32 20.156 -10.029 13.954 1.00 0.00 C ATOM 465 CE1 TYR A 32 20.138 -10.978 16.545 1.00 0.00 C ATOM 466 CE2 TYR A 32 19.805 -9.188 14.993 1.00 0.00 C ATOM 467 CZ TYR A 32 19.796 -9.667 16.287 1.00 0.00 C ATOM 468 OH TYR A 32 19.447 -8.834 17.324 1.00 0.00 O ATOM 469 OXT TYR A 32 21.147 -14.768 14.311 1.00 0.00 O ATOM 0 H TYR A 32 18.376 -12.033 13.280 1.00 0.00 H new ATOM 0 HA TYR A 32 20.125 -13.890 11.864 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.871 -12.695 13.252 1.00 0.00 H new ATOM 0 HB3 TYR A 32 20.980 -11.679 12.137 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.759 -12.838 15.706 1.00 0.00 H new ATOM 0 HD2 TYR A 32 20.160 -9.651 12.942 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.131 -11.351 17.558 1.00 0.00 H new ATOM 0 HE2 TYR A 32 19.539 -8.161 14.793 1.00 0.00 H new ATOM 0 HH TYR A 32 19.236 -7.944 16.972 1.00 0.00 H new TER 479 TYR A 32