USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 CYS N :NH3+ -149:sc= 1.8 (180deg=1.36) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 35:sc= 0.0479 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 97:sc= -1.98! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.977 1.820 -4.541 1.00 0.00 N ATOM 2 CA CYS A 1 -11.054 2.936 -4.206 1.00 0.00 C ATOM 3 C CYS A 1 -9.694 2.752 -4.900 1.00 0.00 C ATOM 4 O CYS A 1 -9.466 3.319 -5.972 1.00 0.00 O ATOM 5 CB CYS A 1 -10.892 3.063 -2.675 1.00 0.00 C ATOM 6 SG CYS A 1 -11.286 1.550 -1.722 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.957 2.168 -4.540 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.743 1.447 -5.483 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.877 1.063 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.488 3.865 -4.577 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.864 3.353 -2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.533 3.872 -2.324 1.00 0.00 H new ATOM 13 N VAL A 2 -8.802 1.960 -4.285 1.00 0.00 N ATOM 14 CA VAL A 2 -7.474 1.681 -4.832 1.00 0.00 C ATOM 15 C VAL A 2 -7.176 0.186 -4.649 1.00 0.00 C ATOM 16 O VAL A 2 -6.609 -0.236 -3.636 1.00 0.00 O ATOM 17 CB VAL A 2 -6.353 2.550 -4.165 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.015 2.374 -4.883 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.724 4.032 -4.138 1.00 0.00 C ATOM 0 H VAL A 2 -8.985 1.497 -3.395 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.476 1.944 -5.890 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.256 2.198 -3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.258 2.989 -4.397 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.714 1.327 -4.840 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.118 2.680 -5.924 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.921 4.600 -3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.872 4.389 -5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.644 4.166 -3.570 1.00 0.00 H new ATOM 29 N SER A 3 -7.592 -0.605 -5.642 1.00 0.00 N ATOM 30 CA SER A 3 -7.407 -2.063 -5.626 1.00 0.00 C ATOM 31 C SER A 3 -5.962 -2.482 -5.928 1.00 0.00 C ATOM 32 O SER A 3 -5.427 -3.374 -5.263 1.00 0.00 O ATOM 33 CB SER A 3 -8.358 -2.723 -6.629 1.00 0.00 C ATOM 34 OG SER A 3 -9.711 -2.447 -6.307 1.00 0.00 O ATOM 0 H SER A 3 -8.064 -0.257 -6.477 1.00 0.00 H new ATOM 0 HA SER A 3 -7.635 -2.401 -4.615 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.139 -2.362 -7.634 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.195 -3.801 -6.635 1.00 0.00 H new ATOM 0 HG SER A 3 -10.298 -2.878 -6.963 1.00 0.00 H new ATOM 40 N SER A 4 -5.339 -1.837 -6.925 1.00 0.00 N ATOM 41 CA SER A 4 -3.960 -2.156 -7.311 1.00 0.00 C ATOM 42 C SER A 4 -3.127 -0.894 -7.518 1.00 0.00 C ATOM 43 O SER A 4 -3.551 0.032 -8.216 1.00 0.00 O ATOM 44 CB SER A 4 -3.947 -3.003 -8.588 1.00 0.00 C ATOM 45 OG SER A 4 -4.683 -2.378 -9.628 1.00 0.00 O ATOM 0 H SER A 4 -5.768 -1.094 -7.476 1.00 0.00 H new ATOM 0 HA SER A 4 -3.514 -2.724 -6.495 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.918 -3.161 -8.912 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.370 -3.986 -8.380 1.00 0.00 H new ATOM 0 HG SER A 4 -4.579 -1.406 -9.564 1.00 0.00 H new ATOM 51 N GLY A 5 -1.940 -0.873 -6.898 1.00 0.00 N ATOM 52 CA GLY A 5 -1.037 0.264 -7.022 1.00 0.00 C ATOM 53 C GLY A 5 -0.472 0.720 -5.690 1.00 0.00 C ATOM 54 O GLY A 5 -0.698 0.079 -4.658 1.00 0.00 O ATOM 0 H GLY A 5 -1.590 -1.629 -6.310 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.215 -0.002 -7.687 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.568 1.094 -7.488 1.00 0.00 H new ATOM 58 N ILE A 6 0.267 1.838 -5.720 1.00 0.00 N ATOM 59 CA ILE A 6 0.880 2.409 -4.515 1.00 0.00 C ATOM 60 C ILE A 6 -0.060 3.434 -3.880 1.00 0.00 C ATOM 61 O ILE A 6 -0.792 4.141 -4.580 1.00 0.00 O ATOM 62 CB ILE A 6 2.272 3.067 -4.825 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.278 2.031 -5.405 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.870 3.771 -3.594 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.559 0.812 -4.525 1.00 0.00 C ATOM 0 H ILE A 6 0.455 2.367 -6.572 1.00 0.00 H new ATOM 0 HA ILE A 6 1.050 1.593 -3.812 1.00 0.00 H new ATOM 0 HB ILE A 6 2.091 3.829 -5.583 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.898 1.682 -6.365 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.222 2.540 -5.601 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.832 4.210 -3.858 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.192 4.556 -3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.010 3.046 -2.792 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.272 0.158 -5.026 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.975 1.139 -3.572 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.631 0.269 -4.349 1.00 0.00 H new ATOM 77 N VAL A 7 -0.022 3.495 -2.549 1.00 0.00 N ATOM 78 CA VAL A 7 -0.858 4.423 -1.788 1.00 0.00 C ATOM 79 C VAL A 7 -0.047 5.164 -0.727 1.00 0.00 C ATOM 80 O VAL A 7 0.839 4.585 -0.096 1.00 0.00 O ATOM 81 CB VAL A 7 -2.073 3.720 -1.110 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.123 3.358 -2.145 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.663 2.474 -0.316 1.00 0.00 C ATOM 0 H VAL A 7 0.582 2.909 -1.973 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.243 5.139 -2.514 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.494 4.432 -0.400 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.964 2.868 -1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.471 4.263 -2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.689 2.682 -2.882 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.547 2.023 0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.191 1.755 -0.985 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.960 2.757 0.467 1.00 0.00 H new ATOM 93 N ASP A 8 -0.360 6.449 -0.552 1.00 0.00 N ATOM 94 CA ASP A 8 0.300 7.286 0.453 1.00 0.00 C ATOM 95 C ASP A 8 -0.507 7.261 1.758 1.00 0.00 C ATOM 96 O ASP A 8 -0.256 8.040 2.686 1.00 0.00 O ATOM 97 CB ASP A 8 0.448 8.724 -0.064 1.00 0.00 C ATOM 98 CG ASP A 8 1.465 8.841 -1.184 1.00 0.00 C ATOM 99 OD1 ASP A 8 2.656 9.065 -0.884 1.00 0.00 O ATOM 100 OD2 ASP A 8 1.070 8.709 -2.362 1.00 0.00 O ATOM 0 H ASP A 8 -1.071 6.936 -1.097 1.00 0.00 H new ATOM 0 HA ASP A 8 1.297 6.891 0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.519 9.080 -0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.744 9.373 0.760 1.00 0.00 H new ATOM 105 N ALA A 9 -1.470 6.328 1.809 1.00 0.00 N ATOM 106 CA ALA A 9 -2.358 6.155 2.959 1.00 0.00 C ATOM 107 C ALA A 9 -2.511 4.666 3.318 1.00 0.00 C ATOM 108 O ALA A 9 -1.688 3.839 2.914 1.00 0.00 O ATOM 109 CB ALA A 9 -3.712 6.797 2.654 1.00 0.00 C ATOM 0 H ALA A 9 -1.652 5.672 1.049 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.922 6.650 3.827 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.376 6.670 3.509 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.574 7.860 2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.152 6.319 1.779 1.00 0.00 H new ATOM 115 N CYS A 10 -3.570 4.336 4.085 1.00 0.00 N ATOM 116 CA CYS A 10 -3.851 2.960 4.523 1.00 0.00 C ATOM 117 C CYS A 10 -5.342 2.800 4.817 1.00 0.00 C ATOM 118 O CYS A 10 -5.941 1.773 4.483 1.00 0.00 O ATOM 119 CB CYS A 10 -3.029 2.598 5.772 1.00 0.00 C ATOM 120 SG CYS A 10 -3.240 0.877 6.341 1.00 0.00 S ATOM 0 H CYS A 10 -4.252 5.018 4.416 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.566 2.282 3.718 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.974 2.771 5.560 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.306 3.272 6.582 1.00 0.00 H new ATOM 125 N SER A 11 -5.928 3.830 5.447 1.00 0.00 N ATOM 126 CA SER A 11 -7.355 3.843 5.788 1.00 0.00 C ATOM 127 C SER A 11 -8.195 4.385 4.627 1.00 0.00 C ATOM 128 O SER A 11 -9.415 4.205 4.600 1.00 0.00 O ATOM 129 CB SER A 11 -7.592 4.687 7.042 1.00 0.00 C ATOM 130 OG SER A 11 -6.873 4.172 8.149 1.00 0.00 O ATOM 0 H SER A 11 -5.427 4.672 5.732 1.00 0.00 H new ATOM 0 HA SER A 11 -7.664 2.816 5.983 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.287 5.716 6.854 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.657 4.707 7.274 1.00 0.00 H new ATOM 0 HG SER A 11 -7.041 4.731 8.937 1.00 0.00 H new ATOM 136 N GLU A 12 -7.522 5.051 3.675 1.00 0.00 N ATOM 137 CA GLU A 12 -8.178 5.617 2.490 1.00 0.00 C ATOM 138 C GLU A 12 -8.268 4.582 1.366 1.00 0.00 C ATOM 139 O GLU A 12 -9.182 4.639 0.537 1.00 0.00 O ATOM 140 CB GLU A 12 -7.429 6.860 1.998 1.00 0.00 C ATOM 141 CG GLU A 12 -7.607 8.080 2.890 1.00 0.00 C ATOM 142 CD GLU A 12 -6.853 9.292 2.378 1.00 0.00 C ATOM 143 OE1 GLU A 12 -5.678 9.466 2.762 1.00 0.00 O ATOM 144 OE2 GLU A 12 -7.438 10.066 1.591 1.00 0.00 O ATOM 0 H GLU A 12 -6.515 5.210 3.706 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.189 5.906 2.776 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.367 6.627 1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.771 7.104 0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.668 8.321 2.963 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.264 7.842 3.897 1.00 0.00 H new ATOM 151 N CYS A 13 -7.309 3.637 1.349 1.00 0.00 N ATOM 152 CA CYS A 13 -7.280 2.562 0.342 1.00 0.00 C ATOM 153 C CYS A 13 -8.332 1.487 0.667 1.00 0.00 C ATOM 154 O CYS A 13 -8.948 1.524 1.736 1.00 0.00 O ATOM 155 CB CYS A 13 -5.879 1.937 0.274 1.00 0.00 C ATOM 156 SG CYS A 13 -5.564 1.010 -1.265 1.00 0.00 S ATOM 0 H CYS A 13 -6.544 3.597 2.022 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.519 2.992 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.134 2.726 0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.748 1.268 1.124 1.00 0.00 H new ATOM 161 N CYS A 14 -8.530 0.532 -0.257 1.00 0.00 N ATOM 162 CA CYS A 14 -9.518 -0.545 -0.076 1.00 0.00 C ATOM 163 C CYS A 14 -9.025 -1.645 0.886 1.00 0.00 C ATOM 164 O CYS A 14 -9.744 -2.619 1.141 1.00 0.00 O ATOM 165 CB CYS A 14 -9.879 -1.157 -1.434 1.00 0.00 C ATOM 166 SG CYS A 14 -10.337 0.054 -2.721 1.00 0.00 S ATOM 0 H CYS A 14 -8.018 0.484 -1.138 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.403 -0.098 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.031 -1.742 -1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.709 -1.850 -1.295 1.00 0.00 H new ATOM 171 N GLU A 15 -7.808 -1.475 1.419 1.00 0.00 N ATOM 172 CA GLU A 15 -7.223 -2.439 2.351 1.00 0.00 C ATOM 173 C GLU A 15 -7.171 -1.860 3.783 1.00 0.00 C ATOM 174 O GLU A 15 -6.154 -1.278 4.183 1.00 0.00 O ATOM 175 CB GLU A 15 -5.822 -2.854 1.876 1.00 0.00 C ATOM 176 CG GLU A 15 -5.832 -3.924 0.793 1.00 0.00 C ATOM 177 CD GLU A 15 -5.962 -5.329 1.355 1.00 0.00 C ATOM 178 OE1 GLU A 15 -4.966 -6.084 1.304 1.00 0.00 O ATOM 179 OE2 GLU A 15 -7.055 -5.673 1.849 1.00 0.00 O ATOM 0 H GLU A 15 -7.210 -0.674 1.217 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.857 -3.326 2.374 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.301 -1.974 1.499 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.253 -3.220 2.730 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.658 -3.734 0.108 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.913 -3.854 0.211 1.00 0.00 H new ATOM 186 N PRO A 16 -8.280 -1.987 4.580 1.00 0.00 N ATOM 187 CA PRO A 16 -8.333 -1.481 5.964 1.00 0.00 C ATOM 188 C PRO A 16 -7.647 -2.417 6.963 1.00 0.00 C ATOM 189 O PRO A 16 -7.892 -3.626 6.963 1.00 0.00 O ATOM 190 CB PRO A 16 -9.842 -1.395 6.269 1.00 0.00 C ATOM 191 CG PRO A 16 -10.554 -1.788 5.012 1.00 0.00 C ATOM 192 CD PRO A 16 -9.575 -2.589 4.203 1.00 0.00 C ATOM 0 HA PRO A 16 -7.809 -0.530 6.058 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.110 -2.060 7.090 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.119 -0.385 6.572 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.444 -2.375 5.237 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.884 -0.907 4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.617 -3.650 4.450 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.766 -2.503 3.133 1.00 0.00 H new ATOM 200 N ASP A 17 -6.773 -1.835 7.815 1.00 0.00 N ATOM 201 CA ASP A 17 -6.013 -2.574 8.860 1.00 0.00 C ATOM 202 C ASP A 17 -5.021 -3.602 8.273 1.00 0.00 C ATOM 203 O ASP A 17 -4.366 -4.338 9.022 1.00 0.00 O ATOM 204 CB ASP A 17 -6.963 -3.266 9.861 1.00 0.00 C ATOM 205 CG ASP A 17 -7.727 -2.275 10.719 1.00 0.00 C ATOM 206 OD1 ASP A 17 -8.828 -1.855 10.303 1.00 0.00 O ATOM 207 OD2 ASP A 17 -7.227 -1.921 11.808 1.00 0.00 O ATOM 0 H ASP A 17 -6.571 -0.835 7.801 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.425 -1.823 9.387 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.671 -3.889 9.314 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.386 -3.930 10.505 1.00 0.00 H new ATOM 212 N LYS A 18 -4.902 -3.632 6.937 1.00 0.00 N ATOM 213 CA LYS A 18 -4.000 -4.557 6.249 1.00 0.00 C ATOM 214 C LYS A 18 -3.280 -3.846 5.099 1.00 0.00 C ATOM 215 O LYS A 18 -3.727 -3.873 3.944 1.00 0.00 O ATOM 216 CB LYS A 18 -4.765 -5.790 5.734 1.00 0.00 C ATOM 217 CG LYS A 18 -5.185 -6.757 6.833 1.00 0.00 C ATOM 218 CD LYS A 18 -5.917 -7.962 6.265 1.00 0.00 C ATOM 219 CE LYS A 18 -6.327 -8.932 7.361 1.00 0.00 C ATOM 220 NZ LYS A 18 -7.041 -10.119 6.814 1.00 0.00 N ATOM 0 H LYS A 18 -5.425 -3.020 6.311 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.252 -4.900 6.964 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.653 -5.457 5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.139 -6.320 5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.304 -7.090 7.382 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.829 -6.242 7.546 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.802 -7.629 5.723 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.276 -8.473 5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.441 -9.260 7.905 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.970 -8.420 8.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.303 -10.756 7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.900 -9.809 6.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.419 -10.623 6.150 1.00 0.00 H new ATOM 234 N CYS A 19 -2.172 -3.186 5.441 1.00 0.00 N ATOM 235 CA CYS A 19 -1.363 -2.457 4.466 1.00 0.00 C ATOM 236 C CYS A 19 0.084 -2.939 4.489 1.00 0.00 C ATOM 237 O CYS A 19 0.683 -3.072 5.561 1.00 0.00 O ATOM 238 CB CYS A 19 -1.413 -0.953 4.751 1.00 0.00 C ATOM 239 SG CYS A 19 -3.080 -0.227 4.643 1.00 0.00 S ATOM 0 H CYS A 19 -1.813 -3.142 6.395 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.777 -2.648 3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.013 -0.770 5.748 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.759 -0.439 4.046 1.00 0.00 H new ATOM 244 N ILE A 20 0.633 -3.197 3.297 1.00 0.00 N ATOM 245 CA ILE A 20 2.020 -3.662 3.154 1.00 0.00 C ATOM 246 C ILE A 20 2.936 -2.469 2.847 1.00 0.00 C ATOM 247 O ILE A 20 2.486 -1.458 2.295 1.00 0.00 O ATOM 248 CB ILE A 20 2.177 -4.751 2.040 1.00 0.00 C ATOM 249 CG1 ILE A 20 1.009 -5.754 2.058 1.00 0.00 C ATOM 250 CG2 ILE A 20 3.493 -5.511 2.196 1.00 0.00 C ATOM 251 CD1 ILE A 20 -0.132 -5.386 1.132 1.00 0.00 C ATOM 0 H ILE A 20 0.136 -3.091 2.412 1.00 0.00 H new ATOM 0 HA ILE A 20 2.306 -4.124 4.099 1.00 0.00 H new ATOM 0 HB ILE A 20 2.174 -4.226 1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.385 -6.739 1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.627 -5.833 3.076 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.576 -6.261 1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.327 -4.813 2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.517 -6.002 3.169 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.915 -6.141 1.202 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.536 -4.416 1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.233 -5.336 0.106 1.00 0.00 H new ATOM 263 N ILE A 21 4.215 -2.603 3.206 1.00 0.00 N ATOM 264 CA ILE A 21 5.202 -1.539 2.990 1.00 0.00 C ATOM 265 C ILE A 21 6.067 -1.850 1.761 1.00 0.00 C ATOM 266 O ILE A 21 6.926 -2.734 1.802 1.00 0.00 O ATOM 267 CB ILE A 21 6.117 -1.308 4.240 1.00 0.00 C ATOM 268 CG1 ILE A 21 5.347 -1.492 5.558 1.00 0.00 C ATOM 269 CG2 ILE A 21 6.732 0.090 4.209 1.00 0.00 C ATOM 270 CD1 ILE A 21 5.425 -2.897 6.121 1.00 0.00 C ATOM 0 H ILE A 21 4.594 -3.440 3.649 1.00 0.00 H new ATOM 0 HA ILE A 21 4.642 -0.619 2.820 1.00 0.00 H new ATOM 0 HB ILE A 21 6.907 -2.058 4.195 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.738 -0.792 6.297 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.301 -1.233 5.396 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.364 0.229 5.086 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.334 0.203 3.307 1.00 0.00 H new ATOM 0 HG23 ILE A 21 5.938 0.837 4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.858 -2.949 7.050 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.007 -3.601 5.401 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.466 -3.153 6.317 1.00 0.00 H new ATOM 282 N MET A 22 5.811 -1.095 0.670 1.00 0.00 N ATOM 283 CA MET A 22 6.518 -1.195 -0.640 1.00 0.00 C ATOM 284 C MET A 22 6.633 -2.633 -1.197 1.00 0.00 C ATOM 285 O MET A 22 6.702 -3.607 -0.446 1.00 0.00 O ATOM 286 CB MET A 22 7.917 -0.515 -0.598 1.00 0.00 C ATOM 287 CG MET A 22 8.986 -1.224 0.239 1.00 0.00 C ATOM 288 SD MET A 22 9.051 -0.632 1.940 1.00 0.00 S ATOM 289 CE MET A 22 10.360 -1.657 2.607 1.00 0.00 C ATOM 0 H MET A 22 5.087 -0.376 0.669 1.00 0.00 H new ATOM 0 HA MET A 22 5.880 -0.651 -1.336 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.285 -0.425 -1.620 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.795 0.497 -0.213 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.788 -2.296 0.240 1.00 0.00 H new ATOM 0 HG3 MET A 22 9.960 -1.080 -0.228 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.518 -1.408 3.656 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.079 -2.707 2.522 1.00 0.00 H new ATOM 0 HE3 MET A 22 11.280 -1.481 2.049 1.00 0.00 H new ATOM 299 N LEU A 23 6.652 -2.740 -2.536 1.00 0.00 N ATOM 300 CA LEU A 23 6.789 -4.033 -3.217 1.00 0.00 C ATOM 301 C LEU A 23 7.594 -3.899 -4.530 1.00 0.00 C ATOM 302 O LEU A 23 8.634 -4.551 -4.656 1.00 0.00 O ATOM 303 CB LEU A 23 5.412 -4.703 -3.479 1.00 0.00 C ATOM 304 CG LEU A 23 5.317 -5.574 -4.748 1.00 0.00 C ATOM 305 CD1 LEU A 23 5.713 -7.014 -4.447 1.00 0.00 C ATOM 306 CD2 LEU A 23 3.914 -5.515 -5.333 1.00 0.00 C ATOM 0 H LEU A 23 6.574 -1.943 -3.167 1.00 0.00 H new ATOM 0 HA LEU A 23 7.346 -4.685 -2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.161 -5.322 -2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.655 -3.921 -3.541 1.00 0.00 H new ATOM 0 HG LEU A 23 6.014 -5.178 -5.486 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.638 -7.610 -5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.739 -7.040 -4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.046 -7.424 -3.689 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.866 -6.136 -6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.198 -5.882 -4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.671 -4.485 -5.593 1.00 0.00 H new ATOM 318 N PRO A 24 7.153 -3.065 -5.535 1.00 0.00 N ATOM 319 CA PRO A 24 7.867 -2.954 -6.805 1.00 0.00 C ATOM 320 C PRO A 24 8.960 -1.874 -6.808 1.00 0.00 C ATOM 321 O PRO A 24 9.403 -1.416 -7.868 1.00 0.00 O ATOM 322 CB PRO A 24 6.746 -2.610 -7.805 1.00 0.00 C ATOM 323 CG PRO A 24 5.548 -2.195 -6.991 1.00 0.00 C ATOM 324 CD PRO A 24 5.973 -2.172 -5.543 1.00 0.00 C ATOM 0 HA PRO A 24 8.410 -3.869 -7.040 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.057 -1.806 -8.473 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.509 -3.470 -8.431 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.194 -1.212 -7.303 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.724 -2.893 -7.138 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.225 -1.165 -5.211 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.185 -2.537 -4.884 1.00 0.00 H new ATOM 332 N THR A 25 9.396 -1.499 -5.607 1.00 0.00 N ATOM 333 CA THR A 25 10.423 -0.464 -5.422 1.00 0.00 C ATOM 334 C THR A 25 11.294 -0.759 -4.195 1.00 0.00 C ATOM 335 O THR A 25 10.926 -1.581 -3.351 1.00 0.00 O ATOM 336 CB THR A 25 9.797 0.945 -5.272 1.00 0.00 C ATOM 337 OG1 THR A 25 8.735 0.913 -4.312 1.00 0.00 O ATOM 338 CG2 THR A 25 9.271 1.467 -6.604 1.00 0.00 C ATOM 0 H THR A 25 9.052 -1.900 -4.735 1.00 0.00 H new ATOM 0 HA THR A 25 11.044 -0.479 -6.318 1.00 0.00 H new ATOM 0 HB THR A 25 10.580 1.621 -4.928 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.073 1.209 -3.441 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.839 2.457 -6.462 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.091 1.528 -7.320 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.507 0.789 -6.984 1.00 0.00 H new ATOM 346 N TRP A 26 12.448 -0.078 -4.107 1.00 0.00 N ATOM 347 CA TRP A 26 13.395 -0.267 -2.990 1.00 0.00 C ATOM 348 C TRP A 26 13.071 0.598 -1.744 1.00 0.00 C ATOM 349 O TRP A 26 13.164 0.075 -0.629 1.00 0.00 O ATOM 350 CB TRP A 26 14.856 -0.030 -3.448 1.00 0.00 C ATOM 351 CG TRP A 26 15.022 1.044 -4.492 1.00 0.00 C ATOM 352 CD1 TRP A 26 14.569 0.997 -5.778 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.685 2.310 -4.345 1.00 0.00 C ATOM 354 NE1 TRP A 26 14.871 2.158 -6.428 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.569 2.978 -5.579 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.356 2.947 -3.295 1.00 0.00 C ATOM 357 CZ2 TRP A 26 16.098 4.249 -5.791 1.00 0.00 C ATOM 358 CZ3 TRP A 26 16.884 4.207 -3.509 1.00 0.00 C ATOM 359 CH2 TRP A 26 16.752 4.847 -4.748 1.00 0.00 C ATOM 0 H TRP A 26 12.750 0.610 -4.796 1.00 0.00 H new ATOM 0 HA TRP A 26 13.280 -1.306 -2.682 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.457 0.232 -2.578 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.255 -0.965 -3.841 1.00 0.00 H new ATOM 0 HD1 TRP A 26 14.046 0.161 -6.218 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.618 2.380 -7.391 1.00 0.00 H new ATOM 0 HE3 TRP A 26 16.460 2.463 -2.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 15.996 4.745 -6.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.407 4.706 -2.707 1.00 0.00 H new ATOM 0 HH2 TRP A 26 17.175 5.832 -4.883 1.00 0.00 H new ATOM 370 N PRO A 27 12.689 1.921 -1.868 1.00 0.00 N ATOM 371 CA PRO A 27 12.380 2.769 -0.692 1.00 0.00 C ATOM 372 C PRO A 27 11.026 2.414 -0.041 1.00 0.00 C ATOM 373 O PRO A 27 10.245 1.667 -0.639 1.00 0.00 O ATOM 374 CB PRO A 27 12.345 4.199 -1.272 1.00 0.00 C ATOM 375 CG PRO A 27 12.889 4.087 -2.655 1.00 0.00 C ATOM 376 CD PRO A 27 12.532 2.708 -3.109 1.00 0.00 C ATOM 0 HA PRO A 27 13.115 2.637 0.102 1.00 0.00 H new ATOM 0 HB2 PRO A 27 11.329 4.593 -1.282 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.945 4.881 -0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 27 12.455 4.842 -3.311 1.00 0.00 H new ATOM 0 HG3 PRO A 27 13.968 4.238 -2.666 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.515 2.658 -3.497 1.00 0.00 H new ATOM 0 HD3 PRO A 27 13.193 2.356 -3.901 1.00 0.00 H new ATOM 384 N PRO A 28 10.711 2.937 1.195 1.00 0.00 N ATOM 385 CA PRO A 28 9.437 2.635 1.888 1.00 0.00 C ATOM 386 C PRO A 28 8.205 3.217 1.186 1.00 0.00 C ATOM 387 O PRO A 28 8.135 4.422 0.919 1.00 0.00 O ATOM 388 CB PRO A 28 9.607 3.277 3.277 1.00 0.00 C ATOM 389 CG PRO A 28 11.060 3.570 3.413 1.00 0.00 C ATOM 390 CD PRO A 28 11.554 3.836 2.023 1.00 0.00 C ATOM 0 HA PRO A 28 9.258 1.560 1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.015 4.188 3.362 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.269 2.603 4.064 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.226 4.432 4.059 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.588 2.729 3.862 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.427 4.881 1.742 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.614 3.605 1.920 1.00 0.00 H new ATOM 398 N ARG A 29 7.244 2.333 0.885 1.00 0.00 N ATOM 399 CA ARG A 29 5.988 2.708 0.220 1.00 0.00 C ATOM 400 C ARG A 29 4.829 1.859 0.777 1.00 0.00 C ATOM 401 O ARG A 29 4.930 1.326 1.886 1.00 0.00 O ATOM 402 CB ARG A 29 6.108 2.555 -1.315 1.00 0.00 C ATOM 403 CG ARG A 29 7.007 3.593 -1.972 1.00 0.00 C ATOM 404 CD ARG A 29 7.053 3.414 -3.481 1.00 0.00 C ATOM 405 NE ARG A 29 7.907 4.417 -4.129 1.00 0.00 N ATOM 406 CZ ARG A 29 7.964 4.631 -5.452 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.220 3.921 -6.298 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.773 5.567 -5.928 1.00 0.00 N ATOM 0 H ARG A 29 7.315 1.338 1.096 1.00 0.00 H new ATOM 0 HA ARG A 29 5.779 3.758 0.427 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.492 1.561 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.113 2.620 -1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.644 4.593 -1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.015 3.514 -1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.423 2.416 -3.716 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.043 3.483 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 29 8.499 4.992 -3.530 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.592 3.199 -5.943 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.278 4.099 -7.301 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.346 6.118 -5.290 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.822 5.736 -6.933 1.00 0.00 H new ATOM 422 N TYR A 30 3.733 1.740 0.009 1.00 0.00 N ATOM 423 CA TYR A 30 2.556 0.967 0.427 1.00 0.00 C ATOM 424 C TYR A 30 1.930 0.248 -0.762 1.00 0.00 C ATOM 425 O TYR A 30 1.993 0.738 -1.894 1.00 0.00 O ATOM 426 CB TYR A 30 1.505 1.873 1.081 1.00 0.00 C ATOM 427 CG TYR A 30 1.940 2.474 2.400 1.00 0.00 C ATOM 428 CD1 TYR A 30 2.570 3.711 2.446 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.717 1.806 3.597 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.967 4.265 3.647 1.00 0.00 C ATOM 431 CE2 TYR A 30 2.110 2.353 4.803 1.00 0.00 C ATOM 432 CZ TYR A 30 2.735 3.582 4.823 1.00 0.00 C ATOM 433 OH TYR A 30 3.128 4.131 6.022 1.00 0.00 O ATOM 0 H TYR A 30 3.640 2.173 -0.910 1.00 0.00 H new ATOM 0 HA TYR A 30 2.893 0.230 1.156 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.257 2.680 0.391 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.593 1.297 1.240 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.752 4.249 1.527 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.228 0.843 3.585 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.456 5.228 3.666 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.929 1.821 5.725 1.00 0.00 H new ATOM 0 HH TYR A 30 2.890 3.524 6.753 1.00 0.00 H new ATOM 443 N VAL A 31 1.323 -0.912 -0.493 1.00 0.00 N ATOM 444 CA VAL A 31 0.678 -1.716 -1.538 1.00 0.00 C ATOM 445 C VAL A 31 -0.746 -2.092 -1.118 1.00 0.00 C ATOM 446 O VAL A 31 -1.029 -2.257 0.073 1.00 0.00 O ATOM 447 CB VAL A 31 1.468 -3.020 -1.869 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.153 -3.505 -3.282 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.974 -2.833 -1.708 1.00 0.00 C ATOM 0 H VAL A 31 1.264 -1.317 0.441 1.00 0.00 H new ATOM 0 HA VAL A 31 0.659 -1.097 -2.435 1.00 0.00 H new ATOM 0 HB VAL A 31 1.145 -3.775 -1.153 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.716 -4.415 -3.488 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.086 -3.711 -3.366 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.432 -2.735 -4.002 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.484 -3.766 -1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.317 -2.048 -2.381 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.198 -2.552 -0.679 1.00 0.00 H new ATOM 459 N CYS A 32 -1.628 -2.222 -2.112 1.00 0.00 N ATOM 460 CA CYS A 32 -3.024 -2.588 -1.881 1.00 0.00 C ATOM 461 C CYS A 32 -3.417 -3.773 -2.759 1.00 0.00 C ATOM 462 O CYS A 32 -3.159 -3.769 -3.967 1.00 0.00 O ATOM 463 CB CYS A 32 -3.942 -1.395 -2.160 1.00 0.00 C ATOM 464 SG CYS A 32 -3.929 -0.122 -0.852 1.00 0.00 S ATOM 0 H CYS A 32 -1.394 -2.077 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.136 -2.877 -0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.646 -0.935 -3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.962 -1.757 -2.289 1.00 0.00 H new ATOM 469 N SER A 33 -4.038 -4.784 -2.141 1.00 0.00 N ATOM 470 CA SER A 33 -4.463 -5.994 -2.854 1.00 0.00 C ATOM 471 C SER A 33 -5.954 -6.288 -2.653 1.00 0.00 C ATOM 472 O SER A 33 -6.423 -7.402 -2.911 1.00 0.00 O ATOM 473 CB SER A 33 -3.624 -7.181 -2.390 1.00 0.00 C ATOM 474 OG SER A 33 -2.271 -7.041 -2.786 1.00 0.00 O ATOM 0 H SER A 33 -4.258 -4.788 -1.145 1.00 0.00 H new ATOM 0 HA SER A 33 -4.309 -5.826 -3.920 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.681 -7.267 -1.305 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.033 -8.102 -2.805 1.00 0.00 H new ATOM 0 HG SER A 33 -1.757 -7.815 -2.474 1.00 0.00 H new ATOM 480 N VAL A 34 -6.680 -5.256 -2.209 1.00 0.00 N ATOM 481 CA VAL A 34 -8.142 -5.293 -1.938 1.00 0.00 C ATOM 482 C VAL A 34 -8.569 -6.501 -1.064 1.00 0.00 C ATOM 483 O VAL A 34 -8.939 -6.273 0.107 1.00 0.00 O ATOM 484 CB VAL A 34 -8.998 -5.170 -3.259 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.934 -6.409 -4.156 1.00 0.00 C ATOM 486 CG2 VAL A 34 -10.450 -4.812 -2.946 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.525 -7.649 -1.554 1.00 0.00 O ATOM 0 H VAL A 34 -6.267 -4.343 -2.020 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.359 -4.407 -1.341 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.542 -4.358 -3.826 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.547 -6.248 -5.043 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.902 -6.588 -4.456 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.308 -7.274 -3.609 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.014 -4.734 -3.875 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.889 -5.588 -2.319 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.484 -3.858 -2.420 1.00 0.00 H new