USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 ALA N :NH3+ -165:sc= -1.72! (180deg=-2.56!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 7 SER OG : rot 124:sc= 0.339 USER MOD Single : A 8 GLN : amide:sc= -0.42 X(o=-0.42,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0194 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.532 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.270 8.292 0.040 1.00 0.00 N ATOM 2 CA ALA A 1 -5.130 9.141 0.472 1.00 0.00 C ATOM 3 C ALA A 1 -3.981 9.070 -0.528 1.00 0.00 C ATOM 4 O ALA A 1 -4.082 8.404 -1.559 1.00 0.00 O ATOM 5 CB ALA A 1 -4.653 8.718 1.853 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.119 8.547 0.585 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.451 8.442 -0.973 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.040 7.291 0.206 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.475 10.174 0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.817 9.348 2.158 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.468 8.825 2.568 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.331 7.677 1.824 1.00 0.00 H new ATOM 11 N ILE A 2 -2.888 9.761 -0.215 1.00 0.00 N ATOM 12 CA ILE A 2 -1.716 9.776 -1.085 1.00 0.00 C ATOM 13 C ILE A 2 -0.429 9.710 -0.269 1.00 0.00 C ATOM 14 O ILE A 2 0.378 10.640 -0.281 1.00 0.00 O ATOM 15 CB ILE A 2 -1.682 11.033 -1.982 1.00 0.00 C ATOM 16 CG1 ILE A 2 -2.815 11.996 -1.614 1.00 0.00 C ATOM 17 CG2 ILE A 2 -1.773 10.638 -3.448 1.00 0.00 C ATOM 18 CD1 ILE A 2 -2.397 13.076 -0.640 1.00 0.00 C ATOM 0 H ILE A 2 -2.790 10.317 0.634 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.789 8.895 -1.723 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.735 11.546 -1.817 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.193 12.464 -2.523 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.639 11.427 -1.182 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.748 11.534 -4.068 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.931 9.995 -3.705 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.706 10.101 -3.623 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.249 13.721 -0.424 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.047 12.617 0.284 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.594 13.669 -1.077 1.00 0.00 H new ATOM 30 N GLN A 3 -0.244 8.600 0.439 1.00 0.00 N ATOM 31 CA GLN A 3 0.944 8.404 1.261 1.00 0.00 C ATOM 32 C GLN A 3 1.067 6.947 1.698 1.00 0.00 C ATOM 33 O GLN A 3 0.268 6.100 1.299 1.00 0.00 O ATOM 34 CB GLN A 3 0.895 9.314 2.490 1.00 0.00 C ATOM 35 CG GLN A 3 2.146 10.156 2.674 1.00 0.00 C ATOM 36 CD GLN A 3 2.147 10.926 3.980 1.00 0.00 C ATOM 37 OE1 GLN A 3 1.146 11.538 4.353 1.00 0.00 O ATOM 38 NE2 GLN A 3 3.273 10.899 4.684 1.00 0.00 N ATOM 0 H GLN A 3 -0.903 7.822 0.460 1.00 0.00 H new ATOM 0 HA GLN A 3 1.817 8.661 0.662 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.032 9.974 2.409 1.00 0.00 H new ATOM 0 HB3 GLN A 3 0.745 8.702 3.379 1.00 0.00 H new ATOM 0 HG2 GLN A 3 3.023 9.509 2.638 1.00 0.00 H new ATOM 0 HG3 GLN A 3 2.232 10.857 1.844 1.00 0.00 H new ATOM 0 HE21 GLN A 3 4.079 10.379 4.337 1.00 0.00 H new ATOM 0 HE22 GLN A 3 3.332 11.398 5.571 1.00 0.00 H new ATOM 47 N CYS A 4 2.072 6.667 2.522 1.00 0.00 N ATOM 48 CA CYS A 4 2.306 5.315 3.018 1.00 0.00 C ATOM 49 C CYS A 4 3.261 5.338 4.212 1.00 0.00 C ATOM 50 O CYS A 4 4.070 6.255 4.346 1.00 0.00 O ATOM 51 CB CYS A 4 2.875 4.430 1.907 1.00 0.00 C ATOM 52 SG CYS A 4 1.627 3.414 1.049 1.00 0.00 S ATOM 0 H CYS A 4 2.739 7.360 2.861 1.00 0.00 H new ATOM 0 HA CYS A 4 1.352 4.900 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.378 5.063 1.175 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.632 3.772 2.334 1.00 0.00 H new ATOM 57 N PRO A 5 3.174 4.328 5.102 1.00 0.00 N ATOM 58 CA PRO A 5 4.030 4.240 6.289 1.00 0.00 C ATOM 59 C PRO A 5 5.496 4.536 5.985 1.00 0.00 C ATOM 60 O PRO A 5 6.025 5.570 6.393 1.00 0.00 O ATOM 61 CB PRO A 5 3.858 2.788 6.731 1.00 0.00 C ATOM 62 CG PRO A 5 2.484 2.423 6.290 1.00 0.00 C ATOM 63 CD PRO A 5 2.228 3.195 5.021 1.00 0.00 C ATOM 0 HA PRO A 5 3.752 4.973 7.046 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.607 2.142 6.272 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.968 2.686 7.811 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.404 1.350 6.115 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.750 2.677 7.055 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.410 2.584 4.137 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.195 3.539 4.963 1.00 0.00 H new ATOM 71 N ASP A 6 6.147 3.625 5.269 1.00 0.00 N ATOM 72 CA ASP A 6 7.552 3.794 4.917 1.00 0.00 C ATOM 73 C ASP A 6 7.796 3.434 3.454 1.00 0.00 C ATOM 74 O ASP A 6 8.827 2.856 3.110 1.00 0.00 O ATOM 75 CB ASP A 6 8.434 2.932 5.824 1.00 0.00 C ATOM 76 CG ASP A 6 7.983 2.965 7.270 1.00 0.00 C ATOM 77 OD1 ASP A 6 8.131 4.025 7.914 1.00 0.00 O ATOM 78 OD2 ASP A 6 7.480 1.932 7.760 1.00 0.00 O ATOM 0 H ASP A 6 5.725 2.764 4.922 1.00 0.00 H new ATOM 0 HA ASP A 6 7.813 4.843 5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.422 1.903 5.466 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.465 3.279 5.760 1.00 0.00 H new ATOM 83 N SER A 7 6.841 3.785 2.598 1.00 0.00 N ATOM 84 CA SER A 7 6.951 3.502 1.171 1.00 0.00 C ATOM 85 C SER A 7 7.085 4.795 0.372 1.00 0.00 C ATOM 86 O SER A 7 6.893 5.888 0.904 1.00 0.00 O ATOM 87 CB SER A 7 5.733 2.708 0.693 1.00 0.00 C ATOM 88 OG SER A 7 5.098 3.347 -0.400 1.00 0.00 O ATOM 0 H SER A 7 5.983 4.266 2.868 1.00 0.00 H new ATOM 0 HA SER A 7 7.848 2.904 1.008 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.042 1.705 0.400 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.024 2.596 1.514 1.00 0.00 H new ATOM 0 HG SER A 7 5.052 2.729 -1.159 1.00 0.00 H new ATOM 94 N GLN A 8 7.419 4.661 -0.908 1.00 0.00 N ATOM 95 CA GLN A 8 7.582 5.819 -1.781 1.00 0.00 C ATOM 96 C GLN A 8 6.338 6.042 -2.637 1.00 0.00 C ATOM 97 O GLN A 8 6.146 7.120 -3.198 1.00 0.00 O ATOM 98 CB GLN A 8 8.809 5.638 -2.678 1.00 0.00 C ATOM 99 CG GLN A 8 8.757 4.383 -3.534 1.00 0.00 C ATOM 100 CD GLN A 8 9.861 3.400 -3.195 1.00 0.00 C ATOM 101 OE1 GLN A 8 10.959 3.467 -3.746 1.00 0.00 O ATOM 102 NE2 GLN A 8 9.572 2.477 -2.283 1.00 0.00 N ATOM 0 H GLN A 8 7.582 3.763 -1.364 1.00 0.00 H new ATOM 0 HA GLN A 8 7.725 6.697 -1.152 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.905 6.508 -3.328 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.703 5.606 -2.055 1.00 0.00 H new ATOM 0 HG2 GLN A 8 7.790 3.897 -3.402 1.00 0.00 H new ATOM 0 HG3 GLN A 8 8.833 4.661 -4.585 1.00 0.00 H new ATOM 0 HE21 GLN A 8 8.648 2.458 -1.851 1.00 0.00 H new ATOM 0 HE22 GLN A 8 10.274 1.787 -2.015 1.00 0.00 H new ATOM 111 N PHE A 9 5.496 5.016 -2.731 1.00 0.00 N ATOM 112 CA PHE A 9 4.272 5.104 -3.519 1.00 0.00 C ATOM 113 C PHE A 9 3.143 5.726 -2.703 1.00 0.00 C ATOM 114 O PHE A 9 3.342 6.131 -1.557 1.00 0.00 O ATOM 115 CB PHE A 9 3.850 3.717 -4.012 1.00 0.00 C ATOM 116 CG PHE A 9 5.001 2.781 -4.250 1.00 0.00 C ATOM 117 CD1 PHE A 9 5.868 2.979 -5.314 1.00 0.00 C ATOM 118 CD2 PHE A 9 5.214 1.699 -3.411 1.00 0.00 C ATOM 119 CE1 PHE A 9 6.924 2.116 -5.535 1.00 0.00 C ATOM 120 CE2 PHE A 9 6.270 0.833 -3.626 1.00 0.00 C ATOM 121 CZ PHE A 9 7.126 1.042 -4.690 1.00 0.00 C ATOM 0 H PHE A 9 5.639 4.116 -2.272 1.00 0.00 H new ATOM 0 HA PHE A 9 4.473 5.742 -4.380 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.177 3.271 -3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.286 3.827 -4.938 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.716 3.817 -5.978 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.547 1.530 -2.579 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.591 2.281 -6.368 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.425 -0.005 -2.963 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.952 0.367 -4.861 1.00 0.00 H new ATOM 131 N GLU A 10 1.959 5.801 -3.303 1.00 0.00 N ATOM 132 CA GLU A 10 0.796 6.374 -2.634 1.00 0.00 C ATOM 133 C GLU A 10 -0.497 5.767 -3.169 1.00 0.00 C ATOM 134 O GLU A 10 -0.815 5.900 -4.350 1.00 0.00 O ATOM 135 CB GLU A 10 0.769 7.895 -2.813 1.00 0.00 C ATOM 136 CG GLU A 10 1.438 8.374 -4.092 1.00 0.00 C ATOM 137 CD GLU A 10 2.863 8.846 -3.866 1.00 0.00 C ATOM 138 OE1 GLU A 10 3.337 8.777 -2.711 1.00 0.00 O ATOM 139 OE2 GLU A 10 3.505 9.283 -4.843 1.00 0.00 O ATOM 0 H GLU A 10 1.780 5.472 -4.252 1.00 0.00 H new ATOM 0 HA GLU A 10 0.874 6.142 -1.572 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.267 8.234 -2.807 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.262 8.361 -1.960 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.439 7.564 -4.822 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.853 9.188 -4.520 1.00 0.00 H new ATOM 146 N CYS A 11 -1.240 5.102 -2.289 1.00 0.00 N ATOM 147 CA CYS A 11 -2.501 4.475 -2.669 1.00 0.00 C ATOM 148 C CYS A 11 -3.678 5.179 -1.993 1.00 0.00 C ATOM 149 O CYS A 11 -3.513 5.809 -0.948 1.00 0.00 O ATOM 150 CB CYS A 11 -2.489 2.991 -2.297 1.00 0.00 C ATOM 151 SG CYS A 11 -2.827 1.874 -3.696 1.00 0.00 S ATOM 0 H CYS A 11 -0.990 4.984 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.618 4.566 -3.749 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.517 2.741 -1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.231 2.816 -1.518 1.00 0.00 H new ATOM 156 N PRO A 12 -4.884 5.088 -2.584 1.00 0.00 N ATOM 157 CA PRO A 12 -6.081 5.727 -2.036 1.00 0.00 C ATOM 158 C PRO A 12 -6.755 4.884 -0.960 1.00 0.00 C ATOM 159 O PRO A 12 -6.284 3.799 -0.620 1.00 0.00 O ATOM 160 CB PRO A 12 -6.981 5.846 -3.260 1.00 0.00 C ATOM 161 CG PRO A 12 -6.640 4.652 -4.086 1.00 0.00 C ATOM 162 CD PRO A 12 -5.177 4.370 -3.842 1.00 0.00 C ATOM 0 HA PRO A 12 -5.858 6.675 -1.546 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.035 5.848 -2.980 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.793 6.772 -3.803 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.253 3.796 -3.804 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.828 4.844 -5.142 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.986 3.301 -3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.558 4.732 -4.663 1.00 0.00 H new ATOM 170 N ASP A 13 -7.861 5.394 -0.426 1.00 0.00 N ATOM 171 CA ASP A 13 -8.606 4.695 0.616 1.00 0.00 C ATOM 172 C ASP A 13 -9.142 3.359 0.109 1.00 0.00 C ATOM 173 O ASP A 13 -9.513 2.489 0.898 1.00 0.00 O ATOM 174 CB ASP A 13 -9.762 5.564 1.114 1.00 0.00 C ATOM 175 CG ASP A 13 -9.823 5.633 2.628 1.00 0.00 C ATOM 176 OD1 ASP A 13 -8.917 6.244 3.231 1.00 0.00 O ATOM 177 OD2 ASP A 13 -10.779 5.077 3.209 1.00 0.00 O ATOM 0 H ASP A 13 -8.262 6.291 -0.699 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.922 4.498 1.442 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.656 6.571 0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.702 5.166 0.733 1.00 0.00 H new ATOM 182 N PHE A 14 -9.181 3.202 -1.211 1.00 0.00 N ATOM 183 CA PHE A 14 -9.671 1.972 -1.822 1.00 0.00 C ATOM 184 C PHE A 14 -8.825 0.777 -1.397 1.00 0.00 C ATOM 185 O PHE A 14 -9.343 -0.320 -1.188 1.00 0.00 O ATOM 186 CB PHE A 14 -9.662 2.094 -3.348 1.00 0.00 C ATOM 187 CG PHE A 14 -10.638 3.106 -3.879 1.00 0.00 C ATOM 188 CD1 PHE A 14 -12.003 2.908 -3.751 1.00 0.00 C ATOM 189 CD2 PHE A 14 -10.188 4.256 -4.509 1.00 0.00 C ATOM 190 CE1 PHE A 14 -12.901 3.836 -4.240 1.00 0.00 C ATOM 191 CE2 PHE A 14 -11.082 5.188 -5.002 1.00 0.00 C ATOM 192 CZ PHE A 14 -12.440 4.977 -4.866 1.00 0.00 C ATOM 0 H PHE A 14 -8.879 3.912 -1.878 1.00 0.00 H new ATOM 0 HA PHE A 14 -10.694 1.813 -1.481 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.658 2.364 -3.676 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.889 1.121 -3.783 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -12.369 2.017 -3.263 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.127 4.426 -4.616 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.963 3.670 -4.133 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -10.719 6.079 -5.492 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.141 5.704 -5.249 1.00 0.00 H new ATOM 202 N SER A 15 -7.519 0.997 -1.275 1.00 0.00 N ATOM 203 CA SER A 15 -6.598 -0.063 -0.880 1.00 0.00 C ATOM 204 C SER A 15 -5.663 0.407 0.232 1.00 0.00 C ATOM 205 O SER A 15 -5.806 1.515 0.749 1.00 0.00 O ATOM 206 CB SER A 15 -5.780 -0.527 -2.086 1.00 0.00 C ATOM 207 OG SER A 15 -6.625 -0.933 -3.149 1.00 0.00 O ATOM 0 H SER A 15 -7.075 1.900 -1.444 1.00 0.00 H new ATOM 0 HA SER A 15 -7.187 -0.898 -0.502 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.131 0.281 -2.422 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.134 -1.355 -1.794 1.00 0.00 H new ATOM 0 HG SER A 15 -6.078 -1.223 -3.909 1.00 0.00 H new ATOM 213 N THR A 16 -4.709 -0.446 0.593 1.00 0.00 N ATOM 214 CA THR A 16 -3.750 -0.122 1.643 1.00 0.00 C ATOM 215 C THR A 16 -2.320 -0.420 1.195 1.00 0.00 C ATOM 216 O THR A 16 -2.102 -0.987 0.123 1.00 0.00 O ATOM 217 CB THR A 16 -4.051 -0.905 2.936 1.00 0.00 C ATOM 218 OG1 THR A 16 -3.045 -0.641 3.922 1.00 0.00 O ATOM 219 CG2 THR A 16 -4.118 -2.400 2.662 1.00 0.00 C ATOM 0 H THR A 16 -4.580 -1.367 0.174 1.00 0.00 H new ATOM 0 HA THR A 16 -3.846 0.945 1.844 1.00 0.00 H new ATOM 0 HB THR A 16 -5.020 -0.575 3.312 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.248 -1.143 4.739 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.332 -2.931 3.590 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.908 -2.602 1.938 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.163 -2.740 2.261 1.00 0.00 H new ATOM 227 N CYS A 17 -1.353 -0.033 2.022 1.00 0.00 N ATOM 228 CA CYS A 17 0.056 -0.255 1.715 1.00 0.00 C ATOM 229 C CYS A 17 0.492 -1.654 2.139 1.00 0.00 C ATOM 230 O CYS A 17 0.609 -1.945 3.330 1.00 0.00 O ATOM 231 CB CYS A 17 0.920 0.796 2.418 1.00 0.00 C ATOM 232 SG CYS A 17 2.237 1.505 1.375 1.00 0.00 S ATOM 0 H CYS A 17 -1.520 0.437 2.912 1.00 0.00 H new ATOM 0 HA CYS A 17 0.188 -0.165 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.276 1.603 2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.375 0.345 3.300 1.00 0.00 H new ATOM 237 N CYS A 18 0.732 -2.517 1.155 1.00 0.00 N ATOM 238 CA CYS A 18 1.155 -3.887 1.424 1.00 0.00 C ATOM 239 C CYS A 18 2.654 -4.049 1.191 1.00 0.00 C ATOM 240 O CYS A 18 3.265 -3.280 0.448 1.00 0.00 O ATOM 241 CB CYS A 18 0.382 -4.865 0.536 1.00 0.00 C ATOM 242 SG CYS A 18 -0.185 -6.351 1.394 1.00 0.00 S ATOM 0 H CYS A 18 0.641 -2.291 0.165 1.00 0.00 H new ATOM 0 HA CYS A 18 0.941 -4.108 2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.481 -4.351 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.017 -5.161 -0.299 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.829 -7.114 0.561 1.00 0.00 H new ATOM 248 N VAL A 19 3.241 -5.056 1.832 1.00 0.00 N ATOM 249 CA VAL A 19 4.669 -5.321 1.695 1.00 0.00 C ATOM 250 C VAL A 19 4.918 -6.752 1.231 1.00 0.00 C ATOM 251 O VAL A 19 4.549 -7.709 1.913 1.00 0.00 O ATOM 252 CB VAL A 19 5.419 -5.086 3.021 1.00 0.00 C ATOM 253 CG1 VAL A 19 6.873 -4.729 2.753 1.00 0.00 C ATOM 254 CG2 VAL A 19 4.740 -3.999 3.841 1.00 0.00 C ATOM 0 H VAL A 19 2.750 -5.701 2.451 1.00 0.00 H new ATOM 0 HA VAL A 19 5.048 -4.625 0.947 1.00 0.00 H new ATOM 0 HB VAL A 19 5.392 -6.010 3.598 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.388 -4.566 3.700 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.354 -5.545 2.213 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.920 -3.820 2.154 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.287 -3.851 4.772 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.730 -3.068 3.274 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.716 -4.298 4.065 1.00 0.00 H new ATOM 264 N MET A 20 5.547 -6.891 0.068 1.00 0.00 N ATOM 265 CA MET A 20 5.846 -8.206 -0.488 1.00 0.00 C ATOM 266 C MET A 20 7.130 -8.769 0.111 1.00 0.00 C ATOM 267 O MET A 20 8.008 -8.020 0.537 1.00 0.00 O ATOM 268 CB MET A 20 5.973 -8.125 -2.011 1.00 0.00 C ATOM 269 CG MET A 20 4.947 -7.209 -2.659 1.00 0.00 C ATOM 270 SD MET A 20 3.283 -7.904 -2.639 1.00 0.00 S ATOM 271 CE MET A 20 2.450 -6.816 -3.792 1.00 0.00 C ATOM 0 H MET A 20 5.859 -6.109 -0.508 1.00 0.00 H new ATOM 0 HA MET A 20 5.023 -8.875 -0.235 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.973 -7.774 -2.266 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.870 -9.126 -2.430 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.942 -6.251 -2.140 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.242 -7.012 -3.690 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.407 -7.118 -3.888 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.499 -5.791 -3.425 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.936 -6.877 -4.766 1.00 0.00 H new ATOM 281 N VAL A 21 7.234 -10.094 0.136 1.00 0.00 N ATOM 282 CA VAL A 21 8.411 -10.759 0.681 1.00 0.00 C ATOM 283 C VAL A 21 9.614 -10.585 -0.240 1.00 0.00 C ATOM 284 O VAL A 21 10.735 -10.959 0.107 1.00 0.00 O ATOM 285 CB VAL A 21 8.160 -12.264 0.906 1.00 0.00 C ATOM 286 CG1 VAL A 21 9.138 -12.825 1.927 1.00 0.00 C ATOM 287 CG2 VAL A 21 6.724 -12.507 1.348 1.00 0.00 C ATOM 0 H VAL A 21 6.517 -10.728 -0.215 1.00 0.00 H new ATOM 0 HA VAL A 21 8.621 -10.290 1.643 1.00 0.00 H new ATOM 0 HB VAL A 21 8.320 -12.782 -0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.944 -13.888 2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.158 -12.688 1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.014 -12.302 2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.566 -13.575 1.502 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.535 -11.974 2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.041 -12.146 0.579 1.00 0.00 H new ATOM 297 N ASP A 22 9.375 -10.011 -1.416 1.00 0.00 N ATOM 298 CA ASP A 22 10.437 -9.783 -2.388 1.00 0.00 C ATOM 299 C ASP A 22 11.438 -8.755 -1.865 1.00 0.00 C ATOM 300 O ASP A 22 12.557 -8.652 -2.367 1.00 0.00 O ATOM 301 CB ASP A 22 9.849 -9.307 -3.717 1.00 0.00 C ATOM 302 CG ASP A 22 8.993 -10.368 -4.383 1.00 0.00 C ATOM 303 OD1 ASP A 22 8.040 -10.852 -3.738 1.00 0.00 O ATOM 304 OD2 ASP A 22 9.277 -10.714 -5.550 1.00 0.00 O ATOM 0 H ASP A 22 8.453 -9.695 -1.718 1.00 0.00 H new ATOM 0 HA ASP A 22 10.959 -10.727 -2.548 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.248 -8.414 -3.546 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.659 -9.023 -4.389 1.00 0.00 H new ATOM 309 N GLY A 23 11.023 -7.998 -0.852 1.00 0.00 N ATOM 310 CA GLY A 23 11.891 -6.988 -0.273 1.00 0.00 C ATOM 311 C GLY A 23 11.505 -5.582 -0.688 1.00 0.00 C ATOM 312 O GLY A 23 12.177 -4.616 -0.327 1.00 0.00 O ATOM 0 H GLY A 23 10.101 -8.067 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.857 -7.065 0.814 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.920 -7.182 -0.574 1.00 0.00 H new ATOM 316 N SER A 24 10.421 -5.468 -1.448 1.00 0.00 N ATOM 317 CA SER A 24 9.948 -4.169 -1.914 1.00 0.00 C ATOM 318 C SER A 24 8.575 -3.847 -1.333 1.00 0.00 C ATOM 319 O SER A 24 7.991 -4.654 -0.610 1.00 0.00 O ATOM 320 CB SER A 24 9.886 -4.146 -3.443 1.00 0.00 C ATOM 321 OG SER A 24 10.572 -5.254 -3.998 1.00 0.00 O ATOM 0 H SER A 24 9.854 -6.258 -1.754 1.00 0.00 H new ATOM 0 HA SER A 24 10.652 -3.410 -1.573 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.846 -4.158 -3.768 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.325 -3.220 -3.814 1.00 0.00 H new ATOM 0 HG SER A 24 10.516 -5.217 -4.976 1.00 0.00 H new ATOM 327 N TRP A 25 8.065 -2.661 -1.653 1.00 0.00 N ATOM 328 CA TRP A 25 6.761 -2.231 -1.164 1.00 0.00 C ATOM 329 C TRP A 25 5.730 -2.234 -2.289 1.00 0.00 C ATOM 330 O TRP A 25 6.085 -2.249 -3.468 1.00 0.00 O ATOM 331 CB TRP A 25 6.860 -0.831 -0.555 1.00 0.00 C ATOM 332 CG TRP A 25 7.266 -0.838 0.887 1.00 0.00 C ATOM 333 CD1 TRP A 25 8.531 -0.972 1.382 1.00 0.00 C ATOM 334 CD2 TRP A 25 6.402 -0.707 2.021 1.00 0.00 C ATOM 335 NE1 TRP A 25 8.507 -0.931 2.755 1.00 0.00 N ATOM 336 CE2 TRP A 25 7.211 -0.769 3.171 1.00 0.00 C ATOM 337 CE3 TRP A 25 5.022 -0.543 2.176 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.685 -0.673 4.457 1.00 0.00 C ATOM 339 CZ3 TRP A 25 4.502 -0.448 3.453 1.00 0.00 C ATOM 340 CH2 TRP A 25 5.333 -0.512 4.579 1.00 0.00 C ATOM 0 H TRP A 25 8.536 -1.981 -2.249 1.00 0.00 H new ATOM 0 HA TRP A 25 6.438 -2.934 -0.396 1.00 0.00 H new ATOM 0 HB2 TRP A 25 7.581 -0.245 -1.125 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.896 -0.332 -0.651 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.421 -1.093 0.782 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.321 -1.008 3.365 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.374 -0.491 1.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.323 -0.724 5.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.437 -0.322 3.585 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.897 -0.433 5.564 1.00 0.00 H new ATOM 351 N GLY A 26 4.454 -2.222 -1.918 1.00 0.00 N ATOM 352 CA GLY A 26 3.394 -2.223 -2.908 1.00 0.00 C ATOM 353 C GLY A 26 2.041 -1.891 -2.311 1.00 0.00 C ATOM 354 O GLY A 26 1.942 -1.563 -1.129 1.00 0.00 O ATOM 0 H GLY A 26 4.135 -2.212 -0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.630 -1.500 -3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.347 -3.202 -3.384 1.00 0.00 H new ATOM 358 N CYS A 27 0.998 -1.976 -3.129 1.00 0.00 N ATOM 359 CA CYS A 27 -0.357 -1.680 -2.676 1.00 0.00 C ATOM 360 C CYS A 27 -1.282 -2.870 -2.914 1.00 0.00 C ATOM 361 O CYS A 27 -1.162 -3.568 -3.920 1.00 0.00 O ATOM 362 CB CYS A 27 -0.898 -0.444 -3.397 1.00 0.00 C ATOM 363 SG CYS A 27 -2.588 0.021 -2.905 1.00 0.00 S ATOM 0 H CYS A 27 1.064 -2.248 -4.110 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.321 -1.480 -1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.231 0.396 -3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.881 -0.626 -4.471 1.00 0.00 H new ATOM 368 N CYS A 28 -2.205 -3.094 -1.983 1.00 0.00 N ATOM 369 CA CYS A 28 -3.151 -4.201 -2.095 1.00 0.00 C ATOM 370 C CYS A 28 -4.494 -3.843 -1.460 1.00 0.00 C ATOM 371 O CYS A 28 -4.545 -3.389 -0.316 1.00 0.00 O ATOM 372 CB CYS A 28 -2.581 -5.457 -1.432 1.00 0.00 C ATOM 373 SG CYS A 28 -2.278 -6.824 -2.575 1.00 0.00 S ATOM 0 H CYS A 28 -2.318 -2.525 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.313 -4.397 -3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.646 -5.199 -0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.272 -5.791 -0.658 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.795 -7.838 -1.920 1.00 0.00 H new ATOM 379 N PRO A 29 -5.606 -4.041 -2.195 1.00 0.00 N ATOM 380 CA PRO A 29 -6.952 -3.735 -1.694 1.00 0.00 C ATOM 381 C PRO A 29 -7.302 -4.539 -0.446 1.00 0.00 C ATOM 382 O PRO A 29 -6.900 -5.695 -0.306 1.00 0.00 O ATOM 383 CB PRO A 29 -7.875 -4.129 -2.854 1.00 0.00 C ATOM 384 CG PRO A 29 -6.996 -4.154 -4.057 1.00 0.00 C ATOM 385 CD PRO A 29 -5.641 -4.576 -3.567 1.00 0.00 C ATOM 0 HA PRO A 29 -7.042 -2.689 -1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.333 -5.103 -2.680 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.687 -3.411 -2.973 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.376 -4.851 -4.804 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.952 -3.173 -4.530 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.526 -5.660 -3.581 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.842 -4.163 -4.182 1.00 0.00 H new ATOM 393 N MET A 30 -8.058 -3.919 0.457 1.00 0.00 N ATOM 394 CA MET A 30 -8.466 -4.575 1.694 1.00 0.00 C ATOM 395 C MET A 30 -9.523 -5.644 1.420 1.00 0.00 C ATOM 396 O MET A 30 -10.530 -5.375 0.764 1.00 0.00 O ATOM 397 CB MET A 30 -9.012 -3.545 2.683 1.00 0.00 C ATOM 398 CG MET A 30 -7.928 -2.786 3.430 1.00 0.00 C ATOM 399 SD MET A 30 -6.973 -3.847 4.532 1.00 0.00 S ATOM 400 CE MET A 30 -6.365 -2.645 5.713 1.00 0.00 C ATOM 0 H MET A 30 -8.400 -2.963 0.354 1.00 0.00 H new ATOM 0 HA MET A 30 -7.590 -5.058 2.127 1.00 0.00 H new ATOM 0 HB2 MET A 30 -9.638 -2.833 2.145 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.653 -4.051 3.405 1.00 0.00 H new ATOM 0 HG2 MET A 30 -7.256 -2.317 2.711 1.00 0.00 H new ATOM 0 HG3 MET A 30 -8.385 -1.984 4.010 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.754 -3.148 6.463 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.762 -1.899 5.195 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.208 -2.156 6.201 1.00 0.00 H new ATOM 410 N PRO A 31 -9.311 -6.877 1.920 1.00 0.00 N ATOM 411 CA PRO A 31 -10.256 -7.980 1.720 1.00 0.00 C ATOM 412 C PRO A 31 -11.513 -7.825 2.569 1.00 0.00 C ATOM 413 O PRO A 31 -11.574 -6.977 3.459 1.00 0.00 O ATOM 414 CB PRO A 31 -9.460 -9.206 2.165 1.00 0.00 C ATOM 415 CG PRO A 31 -8.501 -8.680 3.175 1.00 0.00 C ATOM 416 CD PRO A 31 -8.138 -7.294 2.716 1.00 0.00 C ATOM 0 HA PRO A 31 -10.612 -8.034 0.691 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -10.111 -9.968 2.594 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.940 -9.668 1.326 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.952 -8.657 4.167 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.617 -9.314 3.241 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.966 -6.624 3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.227 -7.295 2.118 1.00 0.00 H new