USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 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+ -127:sc= 0.463 (180deg=0.00476) USER MOD Single : A 1 SER OG : rot 180:sc= 0.123 USER MOD Single : A 3 GLN : amide:sc= -0.208 X(o=-0.21,f=-0.0027) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.24 X(o=-0.24,f=0) USER MOD Single : A 13 MET CE :methyl -105:sc= -0.46 (180deg=-3.19!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0506 USER MOD Single : A 18 GLN : amide:sc= -1.07 K(o=-1.1,f=-9.7!) USER MOD Single : A 22 THR OG1 : rot 40:sc= -0.875! USER MOD Single : A 23 THR OG1 : rot 44:sc= 0.681 USER MOD Single : A 31 SER OG : rot 55:sc= 1.25 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.947 2.061 -2.817 1.00 0.00 N ATOM 2 CA SER A 1 -17.062 1.832 -4.281 1.00 0.00 C ATOM 3 C SER A 1 -16.906 0.354 -4.622 1.00 0.00 C ATOM 4 O SER A 1 -16.822 -0.493 -3.732 1.00 0.00 O ATOM 5 CB SER A 1 -15.982 2.653 -4.989 1.00 0.00 C ATOM 6 OG SER A 1 -14.870 2.875 -4.140 1.00 0.00 O ATOM 0 H1 SER A 1 -17.776 2.593 -2.483 1.00 0.00 H new ATOM 0 H2 SER A 1 -16.902 1.146 -2.325 1.00 0.00 H new ATOM 0 H3 SER A 1 -16.083 2.604 -2.617 1.00 0.00 H new ATOM 0 HA SER A 1 -18.052 2.144 -4.615 1.00 0.00 H new ATOM 0 HB2 SER A 1 -15.657 2.132 -5.890 1.00 0.00 H new ATOM 0 HB3 SER A 1 -16.398 3.609 -5.306 1.00 0.00 H new ATOM 0 HG SER A 1 -14.194 3.400 -4.617 1.00 0.00 H new ATOM 14 N VAL A 2 -16.865 0.050 -5.914 1.00 0.00 N ATOM 15 CA VAL A 2 -16.720 -1.326 -6.372 1.00 0.00 C ATOM 16 C VAL A 2 -15.881 -1.395 -7.644 1.00 0.00 C ATOM 17 O VAL A 2 -16.108 -2.246 -8.505 1.00 0.00 O ATOM 18 CB VAL A 2 -18.089 -1.981 -6.636 1.00 0.00 C ATOM 19 CG1 VAL A 2 -17.932 -3.474 -6.876 1.00 0.00 C ATOM 20 CG2 VAL A 2 -19.040 -1.717 -5.479 1.00 0.00 C ATOM 0 H VAL A 2 -16.930 0.739 -6.663 1.00 0.00 H new ATOM 0 HA VAL A 2 -16.215 -1.872 -5.575 1.00 0.00 H new ATOM 0 HB VAL A 2 -18.515 -1.536 -7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -18.910 -3.918 -7.060 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -17.290 -3.638 -7.742 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -17.483 -3.938 -5.998 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -20.002 -2.187 -5.684 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -18.621 -2.131 -4.562 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -19.180 -0.642 -5.361 1.00 0.00 H new ATOM 30 N GLN A 3 -14.912 -0.493 -7.757 1.00 0.00 N ATOM 31 CA GLN A 3 -14.038 -0.451 -8.924 1.00 0.00 C ATOM 32 C GLN A 3 -13.270 -1.759 -9.078 1.00 0.00 C ATOM 33 O GLN A 3 -13.557 -2.743 -8.396 1.00 0.00 O ATOM 34 CB GLN A 3 -13.058 0.717 -8.811 1.00 0.00 C ATOM 35 CG GLN A 3 -13.717 2.033 -8.432 1.00 0.00 C ATOM 36 CD GLN A 3 -12.789 3.220 -8.599 1.00 0.00 C ATOM 37 OE1 GLN A 3 -12.568 3.986 -7.661 1.00 0.00 O ATOM 38 NE2 GLN A 3 -12.241 3.380 -9.798 1.00 0.00 N ATOM 0 H GLN A 3 -14.712 0.219 -7.055 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.661 -0.311 -9.807 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -12.300 0.473 -8.067 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -12.542 0.840 -9.763 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -14.604 2.181 -9.047 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -14.052 1.982 -7.396 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.452 2.721 -10.547 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -11.609 4.162 -9.970 1.00 0.00 H new ATOM 47 N ILE A 4 -12.294 -1.764 -9.980 1.00 0.00 N ATOM 48 CA ILE A 4 -11.485 -2.952 -10.225 1.00 0.00 C ATOM 49 C ILE A 4 -10.039 -2.727 -9.797 1.00 0.00 C ATOM 50 O ILE A 4 -9.112 -3.280 -10.387 1.00 0.00 O ATOM 51 CB ILE A 4 -11.512 -3.355 -11.712 1.00 0.00 C ATOM 52 CG1 ILE A 4 -12.949 -3.357 -12.242 1.00 0.00 C ATOM 53 CG2 ILE A 4 -10.868 -4.721 -11.903 1.00 0.00 C ATOM 54 CD1 ILE A 4 -13.135 -2.518 -13.487 1.00 0.00 C ATOM 0 H ILE A 4 -12.044 -0.958 -10.553 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.917 -3.758 -9.632 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.939 -2.622 -12.280 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.247 -4.383 -12.457 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.616 -2.989 -11.462 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.895 -4.992 -12.959 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.833 -4.686 -11.564 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.415 -5.465 -11.324 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.176 -2.566 -13.806 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.869 -1.483 -13.272 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.494 -2.899 -14.282 1.00 0.00 H new ATOM 66 N LEU A 5 -9.854 -1.910 -8.763 1.00 0.00 N ATOM 67 CA LEU A 5 -8.520 -1.611 -8.255 1.00 0.00 C ATOM 68 C LEU A 5 -8.585 -1.129 -6.808 1.00 0.00 C ATOM 69 O LEU A 5 -7.952 -0.136 -6.444 1.00 0.00 O ATOM 70 CB LEU A 5 -7.842 -0.555 -9.129 1.00 0.00 C ATOM 71 CG LEU A 5 -6.340 -0.753 -9.339 1.00 0.00 C ATOM 72 CD1 LEU A 5 -5.886 -0.078 -10.623 1.00 0.00 C ATOM 73 CD2 LEU A 5 -5.561 -0.215 -8.147 1.00 0.00 C ATOM 0 H LEU A 5 -10.611 -1.444 -8.262 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.932 -2.528 -8.287 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.331 -0.544 -10.103 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.004 0.425 -8.680 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.142 -1.821 -9.426 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.815 -0.230 -10.755 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.421 -0.509 -11.469 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.097 0.990 -10.567 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.494 -0.364 -8.313 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.765 0.849 -8.029 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.865 -0.745 -7.244 1.00 0.00 H new ATOM 85 N ARG A 6 -9.353 -1.837 -5.987 1.00 0.00 N ATOM 86 CA ARG A 6 -9.500 -1.484 -4.579 1.00 0.00 C ATOM 87 C ARG A 6 -8.144 -1.471 -3.878 1.00 0.00 C ATOM 88 O ARG A 6 -7.104 -1.630 -4.515 1.00 0.00 O ATOM 89 CB ARG A 6 -10.442 -2.468 -3.883 1.00 0.00 C ATOM 90 CG ARG A 6 -11.887 -1.997 -3.839 1.00 0.00 C ATOM 91 CD ARG A 6 -12.267 -1.487 -2.457 1.00 0.00 C ATOM 92 NE ARG A 6 -12.238 -2.549 -1.454 1.00 0.00 N ATOM 93 CZ ARG A 6 -12.858 -2.476 -0.278 1.00 0.00 C ATOM 94 NH1 ARG A 6 -13.557 -1.394 0.047 1.00 0.00 N ATOM 95 NH2 ARG A 6 -12.782 -3.488 0.576 1.00 0.00 N ATOM 0 H ARG A 6 -9.884 -2.660 -6.272 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.926 -0.483 -4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.397 -3.428 -4.398 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.092 -2.635 -2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -12.035 -1.205 -4.573 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.547 -2.818 -4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.582 -0.692 -2.163 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -13.265 -1.050 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.712 -3.396 -1.667 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -13.621 -0.613 -0.606 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.030 -1.344 0.949 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.248 -4.322 0.332 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.257 -3.432 1.477 1.00 0.00 H new ATOM 109 N CYS A 7 -8.163 -1.282 -2.562 1.00 0.00 N ATOM 110 CA CYS A 7 -6.933 -1.248 -1.779 1.00 0.00 C ATOM 111 C CYS A 7 -7.081 -2.054 -0.488 1.00 0.00 C ATOM 112 O CYS A 7 -7.062 -1.497 0.609 1.00 0.00 O ATOM 113 CB CYS A 7 -6.550 0.201 -1.460 1.00 0.00 C ATOM 114 SG CYS A 7 -5.168 0.841 -2.460 1.00 0.00 S ATOM 0 H CYS A 7 -9.015 -1.150 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.139 -1.702 -2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.421 0.838 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.285 0.272 -0.405 1.00 0.00 H new ATOM 119 N PRO A 8 -7.231 -3.387 -0.603 1.00 0.00 N ATOM 120 CA PRO A 8 -7.382 -4.271 0.557 1.00 0.00 C ATOM 121 C PRO A 8 -6.073 -4.433 1.326 1.00 0.00 C ATOM 122 O PRO A 8 -5.180 -3.592 1.232 1.00 0.00 O ATOM 123 CB PRO A 8 -7.813 -5.616 -0.056 1.00 0.00 C ATOM 124 CG PRO A 8 -8.097 -5.336 -1.496 1.00 0.00 C ATOM 125 CD PRO A 8 -7.269 -4.140 -1.861 1.00 0.00 C ATOM 0 HA PRO A 8 -8.097 -3.875 1.278 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.026 -6.363 0.049 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.696 -6.010 0.447 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.838 -6.193 -2.118 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.157 -5.138 -1.652 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.271 -4.424 -2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.723 -3.562 -2.667 1.00 0.00 H new ATOM 133 N ASP A 9 -5.964 -5.522 2.083 1.00 0.00 N ATOM 134 CA ASP A 9 -4.762 -5.794 2.863 1.00 0.00 C ATOM 135 C ASP A 9 -3.545 -5.918 1.954 1.00 0.00 C ATOM 136 O ASP A 9 -3.194 -7.013 1.513 1.00 0.00 O ATOM 137 CB ASP A 9 -4.938 -7.075 3.679 1.00 0.00 C ATOM 138 CG ASP A 9 -5.817 -6.870 4.897 1.00 0.00 C ATOM 139 OD1 ASP A 9 -7.056 -6.834 4.736 1.00 0.00 O ATOM 140 OD2 ASP A 9 -5.269 -6.744 6.012 1.00 0.00 O ATOM 0 H ASP A 9 -6.694 -6.229 2.172 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.602 -4.959 3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.374 -7.848 3.046 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.960 -7.437 3.997 1.00 0.00 H new ATOM 145 N GLY A 10 -2.905 -4.788 1.675 1.00 0.00 N ATOM 146 CA GLY A 10 -1.734 -4.788 0.816 1.00 0.00 C ATOM 147 C GLY A 10 -1.512 -3.449 0.140 1.00 0.00 C ATOM 148 O GLY A 10 -0.388 -3.117 -0.240 1.00 0.00 O ATOM 0 H GLY A 10 -3.176 -3.870 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.854 -5.044 1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.844 -5.562 0.056 1.00 0.00 H new ATOM 152 N MET A 11 -2.583 -2.677 -0.008 1.00 0.00 N ATOM 153 CA MET A 11 -2.502 -1.366 -0.640 1.00 0.00 C ATOM 154 C MET A 11 -3.329 -0.342 0.130 1.00 0.00 C ATOM 155 O MET A 11 -4.457 -0.620 0.536 1.00 0.00 O ATOM 156 CB MET A 11 -2.985 -1.445 -2.089 1.00 0.00 C ATOM 157 CG MET A 11 -2.296 -2.528 -2.904 1.00 0.00 C ATOM 158 SD MET A 11 -2.962 -2.674 -4.572 1.00 0.00 S ATOM 159 CE MET A 11 -1.484 -3.092 -5.493 1.00 0.00 C ATOM 0 H MET A 11 -3.519 -2.938 0.302 1.00 0.00 H new ATOM 0 HA MET A 11 -1.460 -1.047 -0.630 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.060 -1.626 -2.095 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.822 -0.481 -2.570 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.229 -2.311 -2.961 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.400 -3.484 -2.391 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.735 -3.215 -6.547 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.750 -2.293 -5.386 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.066 -4.022 -5.108 1.00 0.00 H new ATOM 169 N GLN A 12 -2.760 0.842 0.327 1.00 0.00 N ATOM 170 CA GLN A 12 -3.445 1.910 1.050 1.00 0.00 C ATOM 171 C GLN A 12 -3.740 3.087 0.123 1.00 0.00 C ATOM 172 O GLN A 12 -3.670 2.957 -1.098 1.00 0.00 O ATOM 173 CB GLN A 12 -2.596 2.374 2.236 1.00 0.00 C ATOM 174 CG GLN A 12 -2.090 1.232 3.103 1.00 0.00 C ATOM 175 CD GLN A 12 -2.879 1.084 4.389 1.00 0.00 C ATOM 176 OE1 GLN A 12 -2.310 1.051 5.480 1.00 0.00 O ATOM 177 NE2 GLN A 12 -4.198 0.989 4.265 1.00 0.00 N ATOM 0 H GLN A 12 -1.827 1.088 -0.003 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.392 1.519 1.423 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.744 2.941 1.863 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.186 3.053 2.851 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.143 0.301 2.539 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.040 1.400 3.342 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.627 1.021 3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.782 0.884 5.095 1.00 0.00 H new ATOM 186 N MET A 13 -4.074 4.232 0.709 1.00 0.00 N ATOM 187 CA MET A 13 -4.380 5.428 -0.067 1.00 0.00 C ATOM 188 C MET A 13 -3.184 6.374 -0.106 1.00 0.00 C ATOM 189 O MET A 13 -2.460 6.515 0.881 1.00 0.00 O ATOM 190 CB MET A 13 -5.596 6.145 0.524 1.00 0.00 C ATOM 191 CG MET A 13 -6.025 7.368 -0.269 1.00 0.00 C ATOM 192 SD MET A 13 -6.714 8.665 0.778 1.00 0.00 S ATOM 193 CE MET A 13 -5.348 8.956 1.899 1.00 0.00 C ATOM 0 H MET A 13 -4.140 4.357 1.719 1.00 0.00 H new ATOM 0 HA MET A 13 -4.608 5.121 -1.088 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.430 5.445 0.576 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.368 6.447 1.546 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.167 7.763 -0.814 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.766 7.073 -1.012 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.572 8.512 2.869 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.442 8.504 1.494 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.197 10.029 2.017 1.00 0.00 H new ATOM 203 N LEU A 14 -2.984 7.023 -1.248 1.00 0.00 N ATOM 204 CA LEU A 14 -1.876 7.958 -1.415 1.00 0.00 C ATOM 205 C LEU A 14 -2.207 9.307 -0.790 1.00 0.00 C ATOM 206 O LEU A 14 -3.364 9.599 -0.490 1.00 0.00 O ATOM 207 CB LEU A 14 -1.556 8.144 -2.899 1.00 0.00 C ATOM 208 CG LEU A 14 -0.664 7.063 -3.508 1.00 0.00 C ATOM 209 CD1 LEU A 14 -0.649 7.176 -5.026 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.747 7.162 -2.949 1.00 0.00 C ATOM 0 H LEU A 14 -3.575 6.919 -2.073 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.005 7.542 -0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.493 8.177 -3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.071 9.111 -3.032 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.072 6.088 -3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.009 6.398 -5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.662 7.056 -5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.265 8.155 -5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.370 6.385 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.164 8.141 -3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.720 7.031 -1.867 1.00 0.00 H new ATOM 222 N ARG A 15 -1.179 10.130 -0.598 1.00 0.00 N ATOM 223 CA ARG A 15 -1.360 11.453 -0.013 1.00 0.00 C ATOM 224 C ARG A 15 -2.387 12.262 -0.802 1.00 0.00 C ATOM 225 O ARG A 15 -3.015 13.177 -0.268 1.00 0.00 O ATOM 226 CB ARG A 15 -0.025 12.201 0.026 1.00 0.00 C ATOM 227 CG ARG A 15 0.752 12.127 -1.279 1.00 0.00 C ATOM 228 CD ARG A 15 1.862 11.089 -1.214 1.00 0.00 C ATOM 229 NE ARG A 15 3.147 11.634 -1.641 1.00 0.00 N ATOM 230 CZ ARG A 15 3.489 11.816 -2.915 1.00 0.00 C ATOM 231 NH1 ARG A 15 2.648 11.491 -3.889 1.00 0.00 N ATOM 232 NH2 ARG A 15 4.677 12.326 -3.215 1.00 0.00 N ATOM 0 H ARG A 15 -0.214 9.903 -0.839 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.729 11.326 1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.211 13.247 0.270 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.588 11.791 0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.072 11.882 -2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.180 13.104 -1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.948 10.714 -0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.601 10.239 -1.845 1.00 0.00 H new ATOM 0 HE ARG A 15 3.823 11.891 -0.921 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.734 11.099 -3.664 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.916 11.633 -4.863 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.327 12.578 -2.470 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.940 12.466 -4.190 1.00 0.00 H new ATOM 246 N SER A 16 -2.556 11.916 -2.076 1.00 0.00 N ATOM 247 CA SER A 16 -3.508 12.608 -2.935 1.00 0.00 C ATOM 248 C SER A 16 -4.857 11.895 -2.937 1.00 0.00 C ATOM 249 O SER A 16 -5.902 12.525 -3.087 1.00 0.00 O ATOM 250 CB SER A 16 -2.964 12.699 -4.362 1.00 0.00 C ATOM 251 OG SER A 16 -2.060 11.641 -4.634 1.00 0.00 O ATOM 0 H SER A 16 -2.046 11.161 -2.534 1.00 0.00 H new ATOM 0 HA SER A 16 -3.650 13.615 -2.542 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.790 12.666 -5.072 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.461 13.656 -4.502 1.00 0.00 H new ATOM 0 HG SER A 16 -1.729 11.722 -5.553 1.00 0.00 H new ATOM 257 N GLY A 17 -4.824 10.576 -2.769 1.00 0.00 N ATOM 258 CA GLY A 17 -6.051 9.801 -2.755 1.00 0.00 C ATOM 259 C GLY A 17 -5.935 8.504 -3.534 1.00 0.00 C ATOM 260 O GLY A 17 -6.695 7.564 -3.302 1.00 0.00 O ATOM 0 H GLY A 17 -3.971 10.031 -2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.322 9.577 -1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.859 10.401 -3.174 1.00 0.00 H new ATOM 264 N GLN A 18 -4.982 8.451 -4.462 1.00 0.00 N ATOM 265 CA GLN A 18 -4.772 7.259 -5.278 1.00 0.00 C ATOM 266 C GLN A 18 -4.537 6.031 -4.402 1.00 0.00 C ATOM 267 O GLN A 18 -4.686 6.090 -3.181 1.00 0.00 O ATOM 268 CB GLN A 18 -3.585 7.469 -6.221 1.00 0.00 C ATOM 269 CG GLN A 18 -3.987 7.935 -7.609 1.00 0.00 C ATOM 270 CD GLN A 18 -4.470 9.372 -7.626 1.00 0.00 C ATOM 271 OE1 GLN A 18 -4.913 9.902 -6.607 1.00 0.00 O ATOM 272 NE2 GLN A 18 -4.385 10.013 -8.786 1.00 0.00 N ATOM 0 H GLN A 18 -4.344 9.220 -4.667 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.671 7.088 -5.869 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.908 8.202 -5.782 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.030 6.535 -6.307 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.136 7.834 -8.283 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.775 7.286 -7.992 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.011 9.536 -9.606 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.693 10.983 -8.857 1.00 0.00 H new ATOM 281 N CYS A 19 -4.174 4.916 -5.030 1.00 0.00 N ATOM 282 CA CYS A 19 -3.926 3.675 -4.302 1.00 0.00 C ATOM 283 C CYS A 19 -2.436 3.348 -4.262 1.00 0.00 C ATOM 284 O CYS A 19 -1.810 3.124 -5.298 1.00 0.00 O ATOM 285 CB CYS A 19 -4.701 2.521 -4.945 1.00 0.00 C ATOM 286 SG CYS A 19 -6.082 1.898 -3.932 1.00 0.00 S ATOM 0 H CYS A 19 -4.045 4.846 -6.039 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.271 3.810 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.091 2.851 -5.908 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.011 1.701 -5.144 1.00 0.00 H new ATOM 291 N VAL A 20 -1.876 3.316 -3.057 1.00 0.00 N ATOM 292 CA VAL A 20 -0.462 3.012 -2.873 1.00 0.00 C ATOM 293 C VAL A 20 -0.266 1.561 -2.449 1.00 0.00 C ATOM 294 O VAL A 20 -1.186 0.923 -1.936 1.00 0.00 O ATOM 295 CB VAL A 20 0.177 3.936 -1.815 1.00 0.00 C ATOM 296 CG1 VAL A 20 -0.488 3.742 -0.461 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.676 3.689 -1.722 1.00 0.00 C ATOM 0 H VAL A 20 -2.382 3.498 -2.190 1.00 0.00 H new ATOM 0 HA VAL A 20 0.027 3.178 -3.833 1.00 0.00 H new ATOM 0 HB VAL A 20 0.022 4.970 -2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.023 4.403 0.271 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.549 3.978 -0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.369 2.706 -0.142 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.108 4.350 -0.971 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.857 2.652 -1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.138 3.888 -2.689 1.00 0.00 H new ATOM 307 N ALA A 21 0.939 1.044 -2.662 1.00 0.00 N ATOM 308 CA ALA A 21 1.257 -0.330 -2.297 1.00 0.00 C ATOM 309 C ALA A 21 2.012 -0.382 -0.974 1.00 0.00 C ATOM 310 O ALA A 21 2.851 0.474 -0.692 1.00 0.00 O ATOM 311 CB ALA A 21 2.070 -0.994 -3.399 1.00 0.00 C ATOM 0 H ALA A 21 1.712 1.557 -3.086 1.00 0.00 H new ATOM 0 HA ALA A 21 0.321 -0.875 -2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.301 -2.020 -3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.495 -0.996 -4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.998 -0.442 -3.550 1.00 0.00 H new ATOM 317 N THR A 22 1.706 -1.388 -0.162 1.00 0.00 N ATOM 318 CA THR A 22 2.355 -1.548 1.134 1.00 0.00 C ATOM 319 C THR A 22 3.868 -1.673 0.977 1.00 0.00 C ATOM 320 O THR A 22 4.396 -2.773 0.804 1.00 0.00 O ATOM 321 CB THR A 22 1.800 -2.778 1.858 1.00 0.00 C ATOM 322 OG1 THR A 22 0.403 -2.651 2.060 1.00 0.00 O ATOM 323 CG2 THR A 22 2.436 -3.016 3.211 1.00 0.00 C ATOM 0 H THR A 22 1.013 -2.105 -0.378 1.00 0.00 H new ATOM 0 HA THR A 22 2.144 -0.659 1.729 1.00 0.00 H new ATOM 0 HB THR A 22 2.033 -3.623 1.211 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.006 -2.245 1.268 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.997 -3.902 3.669 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.509 -3.165 3.088 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.261 -2.152 3.852 1.00 0.00 H new ATOM 331 N THR A 23 4.558 -0.540 1.039 1.00 0.00 N ATOM 332 CA THR A 23 6.011 -0.518 0.903 1.00 0.00 C ATOM 333 C THR A 23 6.611 0.641 1.692 1.00 0.00 C ATOM 334 O THR A 23 7.645 1.193 1.316 1.00 0.00 O ATOM 335 CB THR A 23 6.409 -0.416 -0.571 1.00 0.00 C ATOM 336 OG1 THR A 23 5.264 -0.285 -1.397 1.00 0.00 O ATOM 337 CG2 THR A 23 7.192 -1.614 -1.063 1.00 0.00 C ATOM 0 H THR A 23 4.135 0.377 1.183 1.00 0.00 H new ATOM 0 HA THR A 23 6.404 -1.450 1.308 1.00 0.00 H new ATOM 0 HB THR A 23 7.044 0.468 -0.635 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.645 0.362 -0.998 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.443 -1.478 -2.115 1.00 0.00 H new ATOM 0 HG22 THR A 23 8.109 -1.713 -0.482 1.00 0.00 H new ATOM 0 HG23 THR A 23 6.590 -2.515 -0.947 1.00 0.00 H new ATOM 345 N GLU A 24 5.954 1.007 2.788 1.00 0.00 N ATOM 346 CA GLU A 24 6.421 2.102 3.630 1.00 0.00 C ATOM 347 C GLU A 24 7.604 1.664 4.492 1.00 0.00 C ATOM 348 O GLU A 24 8.698 2.219 4.386 1.00 0.00 O ATOM 349 CB GLU A 24 5.282 2.609 4.520 1.00 0.00 C ATOM 350 CG GLU A 24 4.923 4.065 4.277 1.00 0.00 C ATOM 351 CD GLU A 24 5.573 5.001 5.276 1.00 0.00 C ATOM 352 OE1 GLU A 24 6.779 5.289 5.123 1.00 0.00 O ATOM 353 OE2 GLU A 24 4.878 5.446 6.213 1.00 0.00 O ATOM 0 H GLU A 24 5.096 0.561 3.114 1.00 0.00 H new ATOM 0 HA GLU A 24 6.753 2.911 2.980 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.399 1.993 4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.565 2.483 5.565 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.228 4.347 3.269 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.840 4.181 4.327 1.00 0.00 H new ATOM 360 N PRO A 25 7.401 0.657 5.362 1.00 0.00 N ATOM 361 CA PRO A 25 8.459 0.151 6.241 1.00 0.00 C ATOM 362 C PRO A 25 9.498 -0.673 5.485 1.00 0.00 C ATOM 363 O PRO A 25 9.210 -1.779 5.027 1.00 0.00 O ATOM 364 CB PRO A 25 7.699 -0.730 7.232 1.00 0.00 C ATOM 365 CG PRO A 25 6.498 -1.189 6.483 1.00 0.00 C ATOM 366 CD PRO A 25 6.128 -0.062 5.556 1.00 0.00 C ATOM 0 HA PRO A 25 9.023 0.958 6.709 1.00 0.00 H new ATOM 0 HB2 PRO A 25 8.307 -1.573 7.560 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.419 -0.171 8.125 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.712 -2.100 5.923 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.678 -1.419 7.164 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.729 -0.433 4.612 1.00 0.00 H new ATOM 0 HD3 PRO A 25 5.365 0.583 5.993 1.00 0.00 H new ATOM 374 N PRO A 26 10.730 -0.146 5.339 1.00 0.00 N ATOM 375 CA PRO A 26 11.806 -0.850 4.631 1.00 0.00 C ATOM 376 C PRO A 26 12.280 -2.088 5.383 1.00 0.00 C ATOM 377 O PRO A 26 11.630 -2.539 6.327 1.00 0.00 O ATOM 378 CB PRO A 26 12.925 0.193 4.556 1.00 0.00 C ATOM 379 CG PRO A 26 12.662 1.116 5.694 1.00 0.00 C ATOM 380 CD PRO A 26 11.167 1.165 5.850 1.00 0.00 C ATOM 0 HA PRO A 26 11.482 -1.216 3.657 1.00 0.00 H new ATOM 0 HB2 PRO A 26 13.906 -0.273 4.643 1.00 0.00 H new ATOM 0 HB3 PRO A 26 12.908 0.724 3.604 1.00 0.00 H new ATOM 0 HG2 PRO A 26 13.138 0.756 6.606 1.00 0.00 H new ATOM 0 HG3 PRO A 26 13.066 2.108 5.493 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.876 1.309 6.890 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.730 1.985 5.280 1.00 0.00 H new ATOM 388 N PHE A 27 13.415 -2.635 4.958 1.00 0.00 N ATOM 389 CA PHE A 27 13.975 -3.821 5.587 1.00 0.00 C ATOM 390 C PHE A 27 14.422 -3.522 7.015 1.00 0.00 C ATOM 391 O PHE A 27 15.615 -3.393 7.290 1.00 0.00 O ATOM 392 CB PHE A 27 15.158 -4.340 4.767 1.00 0.00 C ATOM 393 CG PHE A 27 14.908 -4.345 3.286 1.00 0.00 C ATOM 394 CD1 PHE A 27 14.224 -5.390 2.688 1.00 0.00 C ATOM 395 CD2 PHE A 27 15.359 -3.302 2.491 1.00 0.00 C ATOM 396 CE1 PHE A 27 13.994 -5.397 1.325 1.00 0.00 C ATOM 397 CE2 PHE A 27 15.132 -3.303 1.128 1.00 0.00 C ATOM 398 CZ PHE A 27 14.448 -4.352 0.544 1.00 0.00 C ATOM 0 H PHE A 27 13.964 -2.273 4.179 1.00 0.00 H new ATOM 0 HA PHE A 27 13.200 -4.586 5.624 1.00 0.00 H new ATOM 0 HB2 PHE A 27 16.033 -3.724 4.977 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.396 -5.353 5.090 1.00 0.00 H new ATOM 0 HD1 PHE A 27 13.866 -6.209 3.294 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.894 -2.479 2.942 1.00 0.00 H new ATOM 0 HE1 PHE A 27 13.460 -6.219 0.871 1.00 0.00 H new ATOM 0 HE2 PHE A 27 15.489 -2.485 0.520 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.269 -4.355 -0.521 1.00 0.00 H new ATOM 408 N ASP A 28 13.457 -3.413 7.922 1.00 0.00 N ATOM 409 CA ASP A 28 13.743 -3.129 9.320 1.00 0.00 C ATOM 410 C ASP A 28 14.645 -4.208 9.923 1.00 0.00 C ATOM 411 O ASP A 28 14.216 -5.345 10.118 1.00 0.00 O ATOM 412 CB ASP A 28 12.440 -3.038 10.113 1.00 0.00 C ATOM 413 CG ASP A 28 11.401 -2.175 9.424 1.00 0.00 C ATOM 414 OD1 ASP A 28 11.380 -0.953 9.682 1.00 0.00 O ATOM 415 OD2 ASP A 28 10.610 -2.721 8.628 1.00 0.00 O ATOM 0 H ASP A 28 12.465 -3.518 7.710 1.00 0.00 H new ATOM 0 HA ASP A 28 14.265 -2.174 9.374 1.00 0.00 H new ATOM 0 HB2 ASP A 28 12.037 -4.040 10.259 1.00 0.00 H new ATOM 0 HB3 ASP A 28 12.648 -2.631 11.102 1.00 0.00 H new ATOM 420 N PRO A 29 15.911 -3.866 10.227 1.00 0.00 N ATOM 421 CA PRO A 29 16.864 -4.817 10.811 1.00 0.00 C ATOM 422 C PRO A 29 16.289 -5.550 12.018 1.00 0.00 C ATOM 423 O PRO A 29 16.392 -5.078 13.150 1.00 0.00 O ATOM 424 CB PRO A 29 18.035 -3.929 11.235 1.00 0.00 C ATOM 425 CG PRO A 29 17.972 -2.756 10.320 1.00 0.00 C ATOM 426 CD PRO A 29 16.511 -2.532 10.030 1.00 0.00 C ATOM 0 HA PRO A 29 17.138 -5.602 10.107 1.00 0.00 H new ATOM 0 HB2 PRO A 29 17.943 -3.623 12.277 1.00 0.00 H new ATOM 0 HB3 PRO A 29 18.985 -4.455 11.140 1.00 0.00 H new ATOM 0 HG2 PRO A 29 18.417 -1.876 10.784 1.00 0.00 H new ATOM 0 HG3 PRO A 29 18.527 -2.948 9.402 1.00 0.00 H new ATOM 0 HD2 PRO A 29 16.077 -1.793 10.704 1.00 0.00 H new ATOM 0 HD3 PRO A 29 16.355 -2.168 9.015 1.00 0.00 H new ATOM 434 N ASP A 30 15.682 -6.706 11.767 1.00 0.00 N ATOM 435 CA ASP A 30 15.090 -7.504 12.834 1.00 0.00 C ATOM 436 C ASP A 30 16.128 -8.425 13.466 1.00 0.00 C ATOM 437 O ASP A 30 16.114 -8.655 14.675 1.00 0.00 O ATOM 438 CB ASP A 30 13.922 -8.330 12.292 1.00 0.00 C ATOM 439 CG ASP A 30 14.334 -9.236 11.148 1.00 0.00 C ATOM 440 OD1 ASP A 30 14.629 -8.712 10.053 1.00 0.00 O ATOM 441 OD2 ASP A 30 14.364 -10.468 11.346 1.00 0.00 O ATOM 0 H ASP A 30 15.588 -7.110 10.835 1.00 0.00 H new ATOM 0 HA ASP A 30 14.721 -6.823 13.601 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.504 -8.934 13.097 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.133 -7.659 11.954 1.00 0.00 H new ATOM 446 N SER A 31 17.028 -8.947 12.640 1.00 0.00 N ATOM 447 CA SER A 31 18.075 -9.843 13.116 1.00 0.00 C ATOM 448 C SER A 31 18.996 -10.259 11.974 1.00 0.00 C ATOM 449 O SER A 31 20.112 -9.757 11.849 1.00 0.00 O ATOM 450 CB SER A 31 17.458 -11.084 13.769 1.00 0.00 C ATOM 451 OG SER A 31 17.260 -10.883 15.158 1.00 0.00 O ATOM 0 H SER A 31 17.053 -8.765 11.637 1.00 0.00 H new ATOM 0 HA SER A 31 18.666 -9.307 13.859 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.505 -11.314 13.292 1.00 0.00 H new ATOM 0 HB3 SER A 31 18.109 -11.944 13.612 1.00 0.00 H new ATOM 0 HG SER A 31 16.718 -10.079 15.298 1.00 0.00 H new ATOM 457 N TYR A 32 18.518 -11.179 11.147 1.00 0.00 N ATOM 458 CA TYR A 32 19.295 -11.666 10.012 1.00 0.00 C ATOM 459 C TYR A 32 18.381 -12.108 8.875 1.00 0.00 C ATOM 460 O TYR A 32 18.897 -12.651 7.877 1.00 0.00 O ATOM 461 CB TYR A 32 20.191 -12.829 10.443 1.00 0.00 C ATOM 462 CG TYR A 32 19.461 -13.901 11.222 1.00 0.00 C ATOM 463 CD1 TYR A 32 18.762 -14.907 10.568 1.00 0.00 C ATOM 464 CD2 TYR A 32 19.471 -13.904 12.612 1.00 0.00 C ATOM 465 CE1 TYR A 32 18.094 -15.889 11.275 1.00 0.00 C ATOM 466 CE2 TYR A 32 18.804 -14.882 13.326 1.00 0.00 C ATOM 467 CZ TYR A 32 18.119 -15.871 12.654 1.00 0.00 C ATOM 468 OH TYR A 32 17.454 -16.846 13.362 1.00 0.00 O ATOM 469 OXT TYR A 32 17.152 -11.909 8.993 1.00 0.00 O ATOM 0 H TYR A 32 17.595 -11.604 11.240 1.00 0.00 H new ATOM 0 HA TYR A 32 19.919 -10.848 9.654 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.640 -13.278 9.557 1.00 0.00 H new ATOM 0 HB3 TYR A 32 21.007 -12.441 11.053 1.00 0.00 H new ATOM 0 HD1 TYR A 32 18.740 -14.922 9.488 1.00 0.00 H new ATOM 0 HD2 TYR A 32 20.008 -13.131 13.142 1.00 0.00 H new ATOM 0 HE1 TYR A 32 17.556 -16.665 10.751 1.00 0.00 H new ATOM 0 HE2 TYR A 32 18.820 -14.871 14.406 1.00 0.00 H new ATOM 0 HH TYR A 32 17.571 -16.690 14.322 1.00 0.00 H new TER 479 TYR A 32