USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 ASN : amide:sc= -17.8! C(o=-19!,f=-31!) USER MOD Set 1.2: A 29 THR OG1 : rot -90:sc= -1.44! USER MOD Single : A 1 GLU N :NH3+ 151:sc= -1.09 (180deg=-2.24!) USER MOD Single : A 3 THR OG1 : rot 87:sc= 0.747 USER MOD Single : A 8 THR OG1 : rot -39:sc= -0.345! USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.252 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -27:sc= 0.215! USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -3.03! C(o=-3!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.353 -2.911 9.497 1.00 15.00 N ATOM 2 CA GLU A 1 4.049 -2.190 9.583 1.00 15.00 C ATOM 3 C GLU A 1 4.054 -0.965 8.665 1.00 15.00 C ATOM 4 O GLU A 1 4.069 0.162 9.116 1.00 15.00 O ATOM 5 CB GLU A 1 3.930 -1.765 11.046 1.00 15.00 C ATOM 6 CG GLU A 1 2.507 -1.271 11.318 1.00 15.00 C ATOM 7 CD GLU A 1 2.548 0.206 11.713 1.00 15.00 C ATOM 8 OE1 GLU A 1 3.552 0.625 12.264 1.00 15.00 O ATOM 9 OE2 GLU A 1 1.573 0.894 11.459 1.00 15.00 O ATOM 0 H1 GLU A 1 5.544 -3.391 10.400 1.00 15.00 H new ATOM 0 H2 GLU A 1 5.311 -3.615 8.733 1.00 15.00 H new ATOM 0 H3 GLU A 1 6.114 -2.230 9.299 1.00 15.00 H new ATOM 0 HA GLU A 1 3.212 -2.814 9.269 1.00 15.00 H new ATOM 0 HB2 GLU A 1 4.167 -2.604 11.700 1.00 15.00 H new ATOM 0 HB3 GLU A 1 4.649 -0.976 11.267 1.00 15.00 H new ATOM 0 HG2 GLU A 1 1.888 -1.404 10.431 1.00 15.00 H new ATOM 0 HG3 GLU A 1 2.052 -1.859 12.115 1.00 15.00 H new ATOM 18 N VAL A 2 4.035 -1.179 7.377 1.00 15.00 N ATOM 19 CA VAL A 2 4.031 -0.024 6.429 1.00 15.00 C ATOM 20 C VAL A 2 2.665 0.663 6.452 1.00 15.00 C ATOM 21 O VAL A 2 2.556 1.851 6.227 1.00 15.00 O ATOM 22 CB VAL A 2 4.309 -0.626 5.044 1.00 15.00 C ATOM 23 CG1 VAL A 2 3.414 -1.846 4.816 1.00 15.00 C ATOM 24 CG2 VAL A 2 4.016 0.418 3.965 1.00 15.00 C ATOM 0 H VAL A 2 4.022 -2.100 6.940 1.00 15.00 H new ATOM 0 HA VAL A 2 4.775 0.727 6.694 1.00 15.00 H new ATOM 0 HB VAL A 2 5.355 -0.929 4.992 1.00 15.00 H new ATOM 0 HG11 VAL A 2 3.617 -2.267 3.831 1.00 15.00 H new ATOM 0 HG12 VAL A 2 3.619 -2.595 5.581 1.00 15.00 H new ATOM 0 HG13 VAL A 2 2.368 -1.546 4.873 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.213 -0.009 2.982 1.00 15.00 H new ATOM 0 HG22 VAL A 2 2.971 0.721 4.026 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.655 1.288 4.117 1.00 15.00 H new ATOM 34 N THR A 3 1.631 -0.090 6.732 1.00 15.00 N ATOM 35 CA THR A 3 0.240 0.467 6.789 1.00 15.00 C ATOM 36 C THR A 3 -0.762 -0.681 6.610 1.00 15.00 C ATOM 37 O THR A 3 -1.920 -0.571 6.960 1.00 15.00 O ATOM 38 CB THR A 3 0.127 1.480 5.629 1.00 15.00 C ATOM 39 OG1 THR A 3 0.465 2.778 6.104 1.00 15.00 O ATOM 40 CG2 THR A 3 -1.303 1.512 5.077 1.00 15.00 C ATOM 0 H THR A 3 1.692 -1.089 6.928 1.00 15.00 H new ATOM 0 HA THR A 3 0.028 0.954 7.741 1.00 15.00 H new ATOM 0 HB THR A 3 0.809 1.176 4.834 1.00 15.00 H new ATOM 0 HG1 THR A 3 1.434 2.910 6.035 1.00 15.00 H new ATOM 0 HG21 THR A 3 -1.362 2.232 4.261 1.00 15.00 H new ATOM 0 HG22 THR A 3 -1.573 0.522 4.708 1.00 15.00 H new ATOM 0 HG23 THR A 3 -1.992 1.805 5.869 1.00 15.00 H new ATOM 48 N CYS A 4 -0.321 -1.777 6.053 1.00 15.00 N ATOM 49 CA CYS A 4 -1.243 -2.926 5.835 1.00 15.00 C ATOM 50 C CYS A 4 -0.498 -4.247 6.094 1.00 15.00 C ATOM 51 O CYS A 4 0.698 -4.266 6.312 1.00 15.00 O ATOM 52 CB CYS A 4 -1.688 -2.763 4.368 1.00 15.00 C ATOM 53 SG CYS A 4 -1.702 -4.350 3.487 1.00 15.00 S ATOM 0 H CYS A 4 0.638 -1.925 5.740 1.00 15.00 H new ATOM 0 HA CYS A 4 -2.102 -2.946 6.506 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -2.684 -2.322 4.337 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -1.017 -2.071 3.859 1.00 15.00 H new ATOM 58 N GLU A 5 -1.201 -5.349 6.074 1.00 15.00 N ATOM 59 CA GLU A 5 -0.544 -6.666 6.319 1.00 15.00 C ATOM 60 C GLU A 5 -0.125 -7.304 4.994 1.00 15.00 C ATOM 61 O GLU A 5 -0.715 -7.047 3.965 1.00 15.00 O ATOM 62 CB GLU A 5 -1.613 -7.519 7.000 1.00 15.00 C ATOM 63 CG GLU A 5 -1.416 -7.479 8.515 1.00 15.00 C ATOM 64 CD GLU A 5 -2.774 -7.319 9.198 1.00 15.00 C ATOM 65 OE1 GLU A 5 -3.772 -7.326 8.496 1.00 15.00 O ATOM 66 OE2 GLU A 5 -2.795 -7.191 10.410 1.00 15.00 O ATOM 0 H GLU A 5 -2.205 -5.393 5.898 1.00 15.00 H new ATOM 0 HA GLU A 5 0.356 -6.570 6.927 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -2.606 -7.149 6.743 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -1.554 -8.547 6.643 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -0.931 -8.394 8.854 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -0.760 -6.652 8.786 1.00 15.00 H new ATOM 73 N PRO A 6 0.883 -8.124 5.071 1.00 15.00 N ATOM 74 CA PRO A 6 1.398 -8.819 3.864 1.00 15.00 C ATOM 75 C PRO A 6 0.373 -9.828 3.341 1.00 15.00 C ATOM 76 O PRO A 6 -0.118 -10.667 4.070 1.00 15.00 O ATOM 77 CB PRO A 6 2.656 -9.523 4.369 1.00 15.00 C ATOM 78 CG PRO A 6 2.442 -9.680 5.839 1.00 15.00 C ATOM 79 CD PRO A 6 1.628 -8.492 6.279 1.00 15.00 C ATOM 0 HA PRO A 6 1.598 -8.143 3.033 1.00 15.00 H new ATOM 0 HB2 PRO A 6 2.790 -10.490 3.883 1.00 15.00 H new ATOM 0 HB3 PRO A 6 3.549 -8.935 4.160 1.00 15.00 H new ATOM 0 HG2 PRO A 6 1.920 -10.611 6.058 1.00 15.00 H new ATOM 0 HG3 PRO A 6 3.394 -9.716 6.368 1.00 15.00 H new ATOM 0 HD2 PRO A 6 0.959 -8.746 7.102 1.00 15.00 H new ATOM 0 HD3 PRO A 6 2.263 -7.676 6.624 1.00 15.00 H new ATOM 87 N GLY A 7 0.049 -9.752 2.077 1.00 15.00 N ATOM 88 CA GLY A 7 -0.940 -10.708 1.502 1.00 15.00 C ATOM 89 C GLY A 7 -2.223 -9.961 1.137 1.00 15.00 C ATOM 90 O GLY A 7 -3.311 -10.487 1.268 1.00 15.00 O ATOM 0 H GLY A 7 0.426 -9.070 1.419 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -0.523 -11.190 0.617 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -1.159 -11.497 2.221 1.00 15.00 H new ATOM 94 N THR A 8 -2.109 -8.742 0.680 1.00 15.00 N ATOM 95 CA THR A 8 -3.332 -7.971 0.313 1.00 15.00 C ATOM 96 C THR A 8 -2.963 -6.733 -0.510 1.00 15.00 C ATOM 97 O THR A 8 -1.814 -6.348 -0.599 1.00 15.00 O ATOM 98 CB THR A 8 -3.953 -7.555 1.648 1.00 15.00 C ATOM 99 OG1 THR A 8 -4.111 -8.696 2.478 1.00 15.00 O ATOM 100 CG2 THR A 8 -5.317 -6.914 1.403 1.00 15.00 C ATOM 0 H THR A 8 -1.226 -8.249 0.546 1.00 15.00 H new ATOM 0 HA THR A 8 -4.018 -8.561 -0.296 1.00 15.00 H new ATOM 0 HB THR A 8 -3.297 -6.836 2.139 1.00 15.00 H new ATOM 0 HG1 THR A 8 -4.396 -9.459 1.934 1.00 15.00 H new ATOM 0 HG21 THR A 8 -5.757 -6.619 2.356 1.00 15.00 H new ATOM 0 HG22 THR A 8 -5.197 -6.034 0.771 1.00 15.00 H new ATOM 0 HG23 THR A 8 -5.972 -7.631 0.908 1.00 15.00 H new ATOM 108 N THR A 9 -3.940 -6.103 -1.105 1.00 15.00 N ATOM 109 CA THR A 9 -3.667 -4.882 -1.919 1.00 15.00 C ATOM 110 C THR A 9 -4.507 -3.716 -1.390 1.00 15.00 C ATOM 111 O THR A 9 -5.394 -3.903 -0.581 1.00 15.00 O ATOM 112 CB THR A 9 -4.085 -5.251 -3.342 1.00 15.00 C ATOM 113 OG1 THR A 9 -4.131 -4.078 -4.143 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.466 -5.903 -3.314 1.00 15.00 C ATOM 0 H THR A 9 -4.920 -6.382 -1.062 1.00 15.00 H new ATOM 0 HA THR A 9 -2.623 -4.572 -1.877 1.00 15.00 H new ATOM 0 HB THR A 9 -3.362 -5.949 -3.763 1.00 15.00 H new ATOM 0 HG1 THR A 9 -4.397 -4.315 -5.056 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.765 -6.166 -4.329 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.431 -6.803 -2.701 1.00 15.00 H new ATOM 0 HG23 THR A 9 -6.189 -5.205 -2.893 1.00 15.00 H new ATOM 122 N PHE A 10 -4.232 -2.518 -1.830 1.00 15.00 N ATOM 123 CA PHE A 10 -5.012 -1.344 -1.333 1.00 15.00 C ATOM 124 C PHE A 10 -4.486 -0.056 -1.961 1.00 15.00 C ATOM 125 O PHE A 10 -3.405 -0.014 -2.507 1.00 15.00 O ATOM 126 CB PHE A 10 -4.760 -1.318 0.173 1.00 15.00 C ATOM 127 CG PHE A 10 -3.282 -1.135 0.404 1.00 15.00 C ATOM 128 CD1 PHE A 10 -2.742 0.153 0.492 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.449 -2.254 0.508 1.00 15.00 C ATOM 130 CE1 PHE A 10 -1.368 0.321 0.685 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.074 -2.085 0.705 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.534 -0.797 0.792 1.00 15.00 C ATOM 0 H PHE A 10 -3.504 -2.300 -2.510 1.00 15.00 H new ATOM 0 HA PHE A 10 -6.070 -1.421 -1.582 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -5.320 -0.506 0.637 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -5.104 -2.245 0.631 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -3.386 1.016 0.411 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -2.867 -3.247 0.436 1.00 15.00 H new ATOM 0 HE1 PHE A 10 -0.950 1.315 0.752 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -0.430 -2.948 0.790 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.527 -0.666 0.942 1.00 15.00 H new ATOM 142 N LYS A 11 -5.242 0.995 -1.871 1.00 15.00 N ATOM 143 CA LYS A 11 -4.797 2.296 -2.442 1.00 15.00 C ATOM 144 C LYS A 11 -3.468 2.725 -1.798 1.00 15.00 C ATOM 145 O LYS A 11 -2.674 1.900 -1.392 1.00 15.00 O ATOM 146 CB LYS A 11 -5.921 3.264 -2.074 1.00 15.00 C ATOM 147 CG LYS A 11 -5.934 4.448 -3.045 1.00 15.00 C ATOM 148 CD LYS A 11 -7.148 4.336 -3.968 1.00 15.00 C ATOM 149 CE LYS A 11 -8.428 4.360 -3.130 1.00 15.00 C ATOM 150 NZ LYS A 11 -9.410 5.123 -3.948 1.00 15.00 N ATOM 0 H LYS A 11 -6.158 1.012 -1.423 1.00 15.00 H new ATOM 0 HA LYS A 11 -4.622 2.256 -3.517 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -6.881 2.748 -2.105 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -5.784 3.622 -1.054 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -5.970 5.386 -2.491 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -5.016 4.460 -3.633 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -7.153 5.159 -4.682 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -7.096 3.413 -4.545 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -8.785 3.351 -2.925 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -8.260 4.840 -2.166 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -10.315 5.182 -3.438 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -9.047 6.082 -4.121 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -9.556 4.639 -4.857 1.00 15.00 H new ATOM 164 N ASP A 12 -3.234 4.009 -1.687 1.00 15.00 N ATOM 165 CA ASP A 12 -1.976 4.515 -1.066 1.00 15.00 C ATOM 166 C ASP A 12 -1.933 6.043 -1.195 1.00 15.00 C ATOM 167 O ASP A 12 -1.317 6.695 -0.390 1.00 15.00 O ATOM 168 CB ASP A 12 -0.807 3.842 -1.819 1.00 15.00 C ATOM 169 CG ASP A 12 -0.264 4.762 -2.923 1.00 15.00 C ATOM 170 OD1 ASP A 12 -1.066 5.364 -3.617 1.00 15.00 O ATOM 171 OD2 ASP A 12 0.946 4.847 -3.052 1.00 15.00 O ATOM 0 H ASP A 12 -3.873 4.737 -2.006 1.00 15.00 H new ATOM 0 HA ASP A 12 -1.913 4.277 -0.004 1.00 15.00 H new ATOM 0 HB2 ASP A 12 -0.009 3.599 -1.117 1.00 15.00 H new ATOM 0 HB3 ASP A 12 -1.144 2.902 -2.256 1.00 15.00 H new ATOM 176 N LYS A 13 -2.609 6.578 -2.211 1.00 15.00 N ATOM 177 CA LYS A 13 -2.697 8.059 -2.487 1.00 15.00 C ATOM 178 C LYS A 13 -2.579 8.325 -3.988 1.00 15.00 C ATOM 179 O LYS A 13 -3.395 9.016 -4.567 1.00 15.00 O ATOM 180 CB LYS A 13 -1.563 8.750 -1.748 1.00 15.00 C ATOM 181 CG LYS A 13 -2.058 9.048 -0.338 1.00 15.00 C ATOM 182 CD LYS A 13 -2.047 10.558 -0.092 1.00 15.00 C ATOM 183 CE LYS A 13 -2.412 10.841 1.368 1.00 15.00 C ATOM 184 NZ LYS A 13 -3.006 12.208 1.362 1.00 15.00 N ATOM 0 H LYS A 13 -3.124 6.013 -2.886 1.00 15.00 H new ATOM 0 HA LYS A 13 -3.658 8.444 -2.146 1.00 15.00 H new ATOM 0 HB2 LYS A 13 -0.679 8.113 -1.719 1.00 15.00 H new ATOM 0 HB3 LYS A 13 -1.276 9.670 -2.257 1.00 15.00 H new ATOM 0 HG2 LYS A 13 -3.067 8.656 -0.207 1.00 15.00 H new ATOM 0 HG3 LYS A 13 -1.424 8.547 0.393 1.00 15.00 H new ATOM 0 HD2 LYS A 13 -1.062 10.967 -0.317 1.00 15.00 H new ATOM 0 HD3 LYS A 13 -2.756 11.051 -0.757 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -3.121 10.105 1.747 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -1.532 10.796 2.010 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -3.281 12.471 2.330 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 -2.306 12.889 1.003 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 -3.846 12.219 0.749 1.00 15.00 H new ATOM 198 N CYS A 14 -1.578 7.789 -4.626 1.00 15.00 N ATOM 199 CA CYS A 14 -1.424 8.022 -6.085 1.00 15.00 C ATOM 200 C CYS A 14 -1.411 6.675 -6.814 1.00 15.00 C ATOM 201 O CYS A 14 -1.257 6.609 -8.018 1.00 15.00 O ATOM 202 CB CYS A 14 -0.077 8.743 -6.253 1.00 15.00 C ATOM 203 SG CYS A 14 0.228 9.869 -4.867 1.00 15.00 S ATOM 0 H CYS A 14 -0.862 7.201 -4.200 1.00 15.00 H new ATOM 0 HA CYS A 14 -2.240 8.614 -6.499 1.00 15.00 H new ATOM 0 HB2 CYS A 14 0.727 8.010 -6.316 1.00 15.00 H new ATOM 0 HB3 CYS A 14 -0.073 9.302 -7.189 1.00 15.00 H new ATOM 208 N ASN A 15 -1.577 5.599 -6.088 1.00 15.00 N ATOM 209 CA ASN A 15 -1.580 4.254 -6.732 1.00 15.00 C ATOM 210 C ASN A 15 -1.896 3.166 -5.705 1.00 15.00 C ATOM 211 O ASN A 15 -1.634 3.311 -4.530 1.00 15.00 O ATOM 212 CB ASN A 15 -0.164 4.061 -7.270 1.00 15.00 C ATOM 213 CG ASN A 15 -0.140 4.411 -8.747 1.00 15.00 C ATOM 214 OD1 ASN A 15 0.606 5.272 -9.159 1.00 15.00 O ATOM 215 ND2 ASN A 15 -0.931 3.771 -9.568 1.00 15.00 N ATOM 0 H ASN A 15 -1.711 5.595 -5.077 1.00 15.00 H new ATOM 0 HA ASN A 15 -2.334 4.187 -7.516 1.00 15.00 H new ATOM 0 HB2 ASN A 15 0.535 4.693 -6.723 1.00 15.00 H new ATOM 0 HB3 ASN A 15 0.156 3.030 -7.123 1.00 15.00 H new ATOM 0 HD21 ASN A 15 -0.923 3.995 -10.563 1.00 15.00 H new ATOM 0 HD22 ASN A 15 -1.556 3.047 -9.214 1.00 15.00 H new ATOM 222 N THR A 16 -2.441 2.067 -6.144 1.00 15.00 N ATOM 223 CA THR A 16 -2.749 0.967 -5.190 1.00 15.00 C ATOM 224 C THR A 16 -1.457 0.233 -4.828 1.00 15.00 C ATOM 225 O THR A 16 -0.647 -0.064 -5.681 1.00 15.00 O ATOM 226 CB THR A 16 -3.702 0.041 -5.944 1.00 15.00 C ATOM 227 OG1 THR A 16 -5.004 0.608 -5.952 1.00 15.00 O ATOM 228 CG2 THR A 16 -3.740 -1.319 -5.254 1.00 15.00 C ATOM 0 H THR A 16 -2.685 1.883 -7.117 1.00 15.00 H new ATOM 0 HA THR A 16 -3.192 1.326 -4.261 1.00 15.00 H new ATOM 0 HB THR A 16 -3.355 -0.083 -6.970 1.00 15.00 H new ATOM 0 HG1 THR A 16 -5.616 0.016 -6.437 1.00 15.00 H new ATOM 0 HG21 THR A 16 -4.420 -1.981 -5.791 1.00 15.00 H new ATOM 0 HG22 THR A 16 -2.740 -1.753 -5.249 1.00 15.00 H new ATOM 0 HG23 THR A 16 -4.088 -1.197 -4.228 1.00 15.00 H new ATOM 236 N CYS A 17 -1.254 -0.057 -3.573 1.00 15.00 N ATOM 237 CA CYS A 17 -0.006 -0.763 -3.168 1.00 15.00 C ATOM 238 C CYS A 17 -0.299 -2.206 -2.755 1.00 15.00 C ATOM 239 O CYS A 17 -1.059 -2.460 -1.841 1.00 15.00 O ATOM 240 CB CYS A 17 0.526 0.035 -1.977 1.00 15.00 C ATOM 241 SG CYS A 17 1.977 0.985 -2.492 1.00 15.00 S ATOM 0 H CYS A 17 -1.896 0.164 -2.812 1.00 15.00 H new ATOM 0 HA CYS A 17 0.712 -0.818 -3.987 1.00 15.00 H new ATOM 0 HB2 CYS A 17 -0.246 0.705 -1.600 1.00 15.00 H new ATOM 0 HB3 CYS A 17 0.789 -0.639 -1.162 1.00 15.00 H new ATOM 246 N ARG A 18 0.316 -3.152 -3.410 1.00 15.00 N ATOM 247 CA ARG A 18 0.094 -4.579 -3.044 1.00 15.00 C ATOM 248 C ARG A 18 0.989 -4.940 -1.865 1.00 15.00 C ATOM 249 O ARG A 18 2.152 -5.254 -2.024 1.00 15.00 O ATOM 250 CB ARG A 18 0.482 -5.382 -4.285 1.00 15.00 C ATOM 251 CG ARG A 18 0.315 -6.875 -3.997 1.00 15.00 C ATOM 252 CD ARG A 18 -0.986 -7.372 -4.628 1.00 15.00 C ATOM 253 NE ARG A 18 -0.768 -8.826 -4.868 1.00 15.00 N ATOM 254 CZ ARG A 18 -1.642 -9.513 -5.554 1.00 15.00 C ATOM 255 NH1 ARG A 18 -2.638 -8.905 -6.141 1.00 15.00 N ATOM 256 NH2 ARG A 18 -1.522 -10.808 -5.653 1.00 15.00 N ATOM 0 H ARG A 18 0.963 -2.998 -4.183 1.00 15.00 H new ATOM 0 HA ARG A 18 -0.935 -4.782 -2.749 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.143 -5.091 -5.130 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.514 -5.167 -4.563 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.162 -7.431 -4.398 1.00 15.00 H new ATOM 0 HG3 ARG A 18 0.300 -7.050 -2.921 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -1.835 -7.204 -3.965 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -1.199 -6.846 -5.559 1.00 15.00 H new ATOM 0 HE ARG A 18 0.064 -9.285 -4.497 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -2.734 -7.892 -6.064 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -3.320 -9.443 -6.676 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -0.745 -11.285 -5.195 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -2.205 -11.344 -6.189 1.00 15.00 H new ATOM 270 N CYS A 19 0.444 -4.883 -0.683 1.00 15.00 N ATOM 271 CA CYS A 19 1.223 -5.208 0.543 1.00 15.00 C ATOM 272 C CYS A 19 2.245 -6.317 0.268 1.00 15.00 C ATOM 273 O CYS A 19 1.922 -7.353 -0.279 1.00 15.00 O ATOM 274 CB CYS A 19 0.158 -5.673 1.528 1.00 15.00 C ATOM 275 SG CYS A 19 0.240 -4.677 3.034 1.00 15.00 S ATOM 0 H CYS A 19 -0.527 -4.620 -0.512 1.00 15.00 H new ATOM 0 HA CYS A 19 1.803 -4.363 0.915 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -0.830 -5.586 1.077 1.00 15.00 H new ATOM 0 HB3 CYS A 19 0.307 -6.726 1.769 1.00 15.00 H new ATOM 280 N GLY A 20 3.481 -6.099 0.634 1.00 15.00 N ATOM 281 CA GLY A 20 4.532 -7.128 0.386 1.00 15.00 C ATOM 282 C GLY A 20 4.335 -8.317 1.328 1.00 15.00 C ATOM 283 O GLY A 20 3.224 -8.709 1.628 1.00 15.00 O ATOM 0 H GLY A 20 3.808 -5.250 1.095 1.00 15.00 H new ATOM 0 HA2 GLY A 20 4.487 -7.463 -0.650 1.00 15.00 H new ATOM 0 HA3 GLY A 20 5.520 -6.694 0.537 1.00 15.00 H new ATOM 287 N SER A 21 5.408 -8.898 1.793 1.00 15.00 N ATOM 288 CA SER A 21 5.287 -10.066 2.711 1.00 15.00 C ATOM 289 C SER A 21 5.882 -9.735 4.083 1.00 15.00 C ATOM 290 O SER A 21 6.071 -10.603 4.912 1.00 15.00 O ATOM 291 CB SER A 21 6.083 -11.183 2.037 1.00 15.00 C ATOM 292 OG SER A 21 5.190 -12.193 1.590 1.00 15.00 O ATOM 0 H SER A 21 6.363 -8.614 1.576 1.00 15.00 H new ATOM 0 HA SER A 21 4.248 -10.348 2.880 1.00 15.00 H new ATOM 0 HB2 SER A 21 6.650 -10.784 1.196 1.00 15.00 H new ATOM 0 HB3 SER A 21 6.805 -11.604 2.737 1.00 15.00 H new ATOM 0 HG SER A 21 5.698 -12.910 1.156 1.00 15.00 H new ATOM 298 N ASP A 22 6.179 -8.488 4.330 1.00 15.00 N ATOM 299 CA ASP A 22 6.760 -8.107 5.651 1.00 15.00 C ATOM 300 C ASP A 22 5.876 -7.061 6.335 1.00 15.00 C ATOM 301 O ASP A 22 6.271 -6.436 7.300 1.00 15.00 O ATOM 302 CB ASP A 22 8.134 -7.518 5.325 1.00 15.00 C ATOM 303 CG ASP A 22 9.182 -8.116 6.266 1.00 15.00 C ATOM 304 OD1 ASP A 22 8.824 -8.448 7.384 1.00 15.00 O ATOM 305 OD2 ASP A 22 10.324 -8.233 5.852 1.00 15.00 O ATOM 0 H ASP A 22 6.045 -7.717 3.676 1.00 15.00 H new ATOM 0 HA ASP A 22 6.832 -8.956 6.331 1.00 15.00 H new ATOM 0 HB2 ASP A 22 8.396 -7.731 4.289 1.00 15.00 H new ATOM 0 HB3 ASP A 22 8.111 -6.433 5.431 1.00 15.00 H new ATOM 310 N GLY A 23 4.682 -6.864 5.846 1.00 15.00 N ATOM 311 CA GLY A 23 3.776 -5.858 6.471 1.00 15.00 C ATOM 312 C GLY A 23 4.505 -4.518 6.591 1.00 15.00 C ATOM 313 O GLY A 23 4.137 -3.669 7.379 1.00 15.00 O ATOM 0 H GLY A 23 4.295 -7.356 5.041 1.00 15.00 H new ATOM 0 HA2 GLY A 23 2.875 -5.741 5.869 1.00 15.00 H new ATOM 0 HA3 GLY A 23 3.459 -6.201 7.456 1.00 15.00 H new ATOM 317 N LYS A 24 5.535 -4.320 5.814 1.00 15.00 N ATOM 318 CA LYS A 24 6.285 -3.035 5.882 1.00 15.00 C ATOM 319 C LYS A 24 6.900 -2.711 4.516 1.00 15.00 C ATOM 320 O LYS A 24 7.774 -1.875 4.399 1.00 15.00 O ATOM 321 CB LYS A 24 7.379 -3.272 6.923 1.00 15.00 C ATOM 322 CG LYS A 24 8.287 -2.043 7.008 1.00 15.00 C ATOM 323 CD LYS A 24 7.433 -0.773 7.071 1.00 15.00 C ATOM 324 CE LYS A 24 8.317 0.418 7.451 1.00 15.00 C ATOM 325 NZ LYS A 24 8.032 1.454 6.420 1.00 15.00 N ATOM 0 H LYS A 24 5.889 -4.994 5.135 1.00 15.00 H new ATOM 0 HA LYS A 24 5.645 -2.194 6.149 1.00 15.00 H new ATOM 0 HB2 LYS A 24 6.931 -3.473 7.896 1.00 15.00 H new ATOM 0 HB3 LYS A 24 7.965 -4.151 6.655 1.00 15.00 H new ATOM 0 HG2 LYS A 24 8.923 -2.109 7.891 1.00 15.00 H new ATOM 0 HG3 LYS A 24 8.947 -2.006 6.142 1.00 15.00 H new ATOM 0 HD2 LYS A 24 6.957 -0.594 6.107 1.00 15.00 H new ATOM 0 HD3 LYS A 24 6.634 -0.895 7.803 1.00 15.00 H new ATOM 0 HE2 LYS A 24 8.081 0.781 8.451 1.00 15.00 H new ATOM 0 HE3 LYS A 24 9.372 0.142 7.452 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 8.602 2.302 6.613 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 8.273 1.083 5.479 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 7.022 1.702 6.447 1.00 15.00 H new ATOM 339 N SER A 25 6.450 -3.366 3.483 1.00 15.00 N ATOM 340 CA SER A 25 7.009 -3.098 2.128 1.00 15.00 C ATOM 341 C SER A 25 5.987 -3.475 1.056 1.00 15.00 C ATOM 342 O SER A 25 5.825 -4.630 0.719 1.00 15.00 O ATOM 343 CB SER A 25 8.246 -3.991 2.028 1.00 15.00 C ATOM 344 OG SER A 25 9.068 -3.783 3.167 1.00 15.00 O ATOM 0 H SER A 25 5.719 -4.076 3.518 1.00 15.00 H new ATOM 0 HA SER A 25 7.253 -2.046 1.980 1.00 15.00 H new ATOM 0 HB2 SER A 25 7.949 -5.038 1.966 1.00 15.00 H new ATOM 0 HB3 SER A 25 8.801 -3.763 1.118 1.00 15.00 H new ATOM 0 HG SER A 25 8.919 -2.880 3.517 1.00 15.00 H new ATOM 350 N ALA A 26 5.296 -2.510 0.518 1.00 15.00 N ATOM 351 CA ALA A 26 4.283 -2.816 -0.532 1.00 15.00 C ATOM 352 C ALA A 26 4.638 -2.102 -1.838 1.00 15.00 C ATOM 353 O ALA A 26 5.203 -1.027 -1.835 1.00 15.00 O ATOM 354 CB ALA A 26 2.963 -2.284 0.027 1.00 15.00 C ATOM 0 H ALA A 26 5.388 -1.523 0.759 1.00 15.00 H new ATOM 0 HA ALA A 26 4.233 -3.881 -0.758 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.163 -2.471 -0.689 1.00 15.00 H new ATOM 0 HB2 ALA A 26 2.735 -2.789 0.966 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.048 -1.212 0.204 1.00 15.00 H new ATOM 360 N ALA A 27 4.303 -2.688 -2.954 1.00 15.00 N ATOM 361 CA ALA A 27 4.611 -2.039 -4.260 1.00 15.00 C ATOM 362 C ALA A 27 3.360 -1.350 -4.793 1.00 15.00 C ATOM 363 O ALA A 27 2.276 -1.893 -4.740 1.00 15.00 O ATOM 364 CB ALA A 27 5.017 -3.176 -5.190 1.00 15.00 C ATOM 0 H ALA A 27 3.829 -3.589 -3.018 1.00 15.00 H new ATOM 0 HA ALA A 27 5.395 -1.287 -4.174 1.00 15.00 H new ATOM 0 HB1 ALA A 27 5.259 -2.773 -6.173 1.00 15.00 H new ATOM 0 HB2 ALA A 27 5.890 -3.686 -4.782 1.00 15.00 H new ATOM 0 HB3 ALA A 27 4.193 -3.884 -5.281 1.00 15.00 H new ATOM 370 N CYS A 28 3.492 -0.162 -5.305 1.00 15.00 N ATOM 371 CA CYS A 28 2.293 0.537 -5.830 1.00 15.00 C ATOM 372 C CYS A 28 2.281 0.505 -7.358 1.00 15.00 C ATOM 373 O CYS A 28 3.318 0.488 -7.990 1.00 15.00 O ATOM 374 CB CYS A 28 2.410 1.974 -5.320 1.00 15.00 C ATOM 375 SG CYS A 28 1.275 2.217 -3.931 1.00 15.00 S ATOM 0 H CYS A 28 4.370 0.351 -5.382 1.00 15.00 H new ATOM 0 HA CYS A 28 1.368 0.065 -5.500 1.00 15.00 H new ATOM 0 HB2 CYS A 28 3.434 2.177 -5.006 1.00 15.00 H new ATOM 0 HB3 CYS A 28 2.177 2.675 -6.121 1.00 15.00 H new ATOM 380 N THR A 29 1.112 0.491 -7.951 1.00 15.00 N ATOM 381 CA THR A 29 1.025 0.457 -9.444 1.00 15.00 C ATOM 382 C THR A 29 2.138 1.315 -10.063 1.00 15.00 C ATOM 383 O THR A 29 3.218 0.828 -10.330 1.00 15.00 O ATOM 384 CB THR A 29 -0.362 1.014 -9.779 1.00 15.00 C ATOM 385 OG1 THR A 29 -0.950 1.561 -8.606 1.00 15.00 O ATOM 386 CG2 THR A 29 -1.245 -0.116 -10.313 1.00 15.00 C ATOM 0 H THR A 29 0.215 0.502 -7.466 1.00 15.00 H new ATOM 0 HA THR A 29 1.155 -0.548 -9.844 1.00 15.00 H new ATOM 0 HB THR A 29 -0.269 1.794 -10.535 1.00 15.00 H new ATOM 0 HG1 THR A 29 -1.463 0.866 -8.143 1.00 15.00 H new ATOM 0 HG21 THR A 29 -2.233 0.277 -10.553 1.00 15.00 H new ATOM 0 HG22 THR A 29 -0.794 -0.536 -11.212 1.00 15.00 H new ATOM 0 HG23 THR A 29 -1.338 -0.894 -9.555 1.00 15.00 H new ATOM 394 N ARG A 30 1.903 2.582 -10.291 1.00 15.00 N ATOM 395 CA ARG A 30 2.984 3.424 -10.885 1.00 15.00 C ATOM 396 C ARG A 30 2.614 4.913 -10.926 1.00 15.00 C ATOM 397 O ARG A 30 3.414 5.750 -10.562 1.00 15.00 O ATOM 398 CB ARG A 30 3.171 2.876 -12.299 1.00 15.00 C ATOM 399 CG ARG A 30 4.154 3.760 -13.070 1.00 15.00 C ATOM 400 CD ARG A 30 4.500 3.091 -14.403 1.00 15.00 C ATOM 401 NE ARG A 30 5.649 3.870 -14.941 1.00 15.00 N ATOM 402 CZ ARG A 30 5.786 4.024 -16.230 1.00 15.00 C ATOM 403 NH1 ARG A 30 5.168 4.998 -16.839 1.00 15.00 N ATOM 404 NH2 ARG A 30 6.542 3.205 -16.909 1.00 15.00 N ATOM 0 H ARG A 30 1.025 3.063 -10.096 1.00 15.00 H new ATOM 0 HA ARG A 30 3.894 3.373 -10.287 1.00 15.00 H new ATOM 0 HB2 ARG A 30 3.544 1.853 -12.256 1.00 15.00 H new ATOM 0 HB3 ARG A 30 2.212 2.845 -12.817 1.00 15.00 H new ATOM 0 HG2 ARG A 30 3.716 4.742 -13.246 1.00 15.00 H new ATOM 0 HG3 ARG A 30 5.059 3.915 -12.482 1.00 15.00 H new ATOM 0 HD2 ARG A 30 4.766 2.043 -14.261 1.00 15.00 H new ATOM 0 HD3 ARG A 30 3.652 3.115 -15.088 1.00 15.00 H new ATOM 0 HE ARG A 30 6.329 4.283 -14.303 1.00 15.00 H new ATOM 0 HH11 ARG A 30 4.578 5.639 -16.308 1.00 15.00 H new ATOM 0 HH12 ARG A 30 5.275 5.119 -17.846 1.00 15.00 H new ATOM 0 HH21 ARG A 30 7.026 2.444 -16.432 1.00 15.00 H new ATOM 0 HH22 ARG A 30 6.649 3.326 -17.916 1.00 15.00 H new ATOM 418 N MET A 31 1.426 5.239 -11.385 1.00 15.00 N ATOM 419 CA MET A 31 0.985 6.680 -11.484 1.00 15.00 C ATOM 420 C MET A 31 1.867 7.618 -10.648 1.00 15.00 C ATOM 421 O MET A 31 2.694 8.329 -11.185 1.00 15.00 O ATOM 422 CB MET A 31 -0.457 6.707 -10.971 1.00 15.00 C ATOM 423 CG MET A 31 -1.323 7.539 -11.918 1.00 15.00 C ATOM 424 SD MET A 31 -0.643 9.210 -12.053 1.00 15.00 S ATOM 425 CE MET A 31 -1.676 9.758 -13.434 1.00 15.00 C ATOM 0 H MET A 31 0.731 4.562 -11.700 1.00 15.00 H new ATOM 0 HA MET A 31 1.067 7.034 -12.512 1.00 15.00 H new ATOM 0 HB2 MET A 31 -0.848 5.692 -10.902 1.00 15.00 H new ATOM 0 HB3 MET A 31 -0.489 7.130 -9.967 1.00 15.00 H new ATOM 0 HG2 MET A 31 -1.359 7.070 -12.901 1.00 15.00 H new ATOM 0 HG3 MET A 31 -2.347 7.581 -11.548 1.00 15.00 H new ATOM 0 HE1 MET A 31 -1.422 10.786 -13.692 1.00 15.00 H new ATOM 0 HE2 MET A 31 -1.503 9.114 -14.296 1.00 15.00 H new ATOM 0 HE3 MET A 31 -2.726 9.705 -13.146 1.00 15.00 H new ATOM 435 N ALA A 32 1.714 7.644 -9.345 1.00 15.00 N ATOM 436 CA ALA A 32 2.574 8.560 -8.541 1.00 15.00 C ATOM 437 C ALA A 32 2.852 7.988 -7.143 1.00 15.00 C ATOM 438 O ALA A 32 2.928 6.790 -6.952 1.00 15.00 O ATOM 439 CB ALA A 32 1.779 9.865 -8.456 1.00 15.00 C ATOM 0 H ALA A 32 1.046 7.083 -8.816 1.00 15.00 H new ATOM 0 HA ALA A 32 3.553 8.703 -8.998 1.00 15.00 H new ATOM 0 HB1 ALA A 32 2.343 10.597 -7.878 1.00 15.00 H new ATOM 0 HB2 ALA A 32 1.605 10.251 -9.460 1.00 15.00 H new ATOM 0 HB3 ALA A 32 0.822 9.677 -7.969 1.00 15.00 H new ATOM 445 N CYS A 33 3.029 8.846 -6.173 1.00 15.00 N ATOM 446 CA CYS A 33 3.333 8.387 -4.786 1.00 15.00 C ATOM 447 C CYS A 33 4.601 7.560 -4.784 1.00 15.00 C ATOM 448 O CYS A 33 4.631 6.433 -4.329 1.00 15.00 O ATOM 449 CB CYS A 33 2.137 7.572 -4.307 1.00 15.00 C ATOM 450 SG CYS A 33 0.992 8.669 -3.433 1.00 15.00 S ATOM 0 H CYS A 33 2.975 9.858 -6.285 1.00 15.00 H new ATOM 0 HA CYS A 33 3.497 9.231 -4.116 1.00 15.00 H new ATOM 0 HB2 CYS A 33 1.637 7.103 -5.154 1.00 15.00 H new ATOM 0 HB3 CYS A 33 2.467 6.769 -3.648 1.00 15.00 H new ATOM 455 N PRO A 34 5.614 8.186 -5.286 1.00 15.00 N ATOM 456 CA PRO A 34 6.957 7.570 -5.360 1.00 15.00 C ATOM 457 C PRO A 34 7.514 7.338 -3.951 1.00 15.00 C ATOM 458 O PRO A 34 8.529 6.694 -3.771 1.00 15.00 O ATOM 459 CB PRO A 34 7.767 8.628 -6.106 1.00 15.00 C ATOM 460 CG PRO A 34 7.047 9.908 -5.841 1.00 15.00 C ATOM 461 CD PRO A 34 5.598 9.541 -5.843 1.00 15.00 C ATOM 0 HA PRO A 34 6.971 6.596 -5.849 1.00 15.00 H new ATOM 0 HB2 PRO A 34 8.794 8.669 -5.744 1.00 15.00 H new ATOM 0 HB3 PRO A 34 7.813 8.413 -7.173 1.00 15.00 H new ATOM 0 HG2 PRO A 34 7.344 10.338 -4.885 1.00 15.00 H new ATOM 0 HG3 PRO A 34 7.267 10.651 -6.607 1.00 15.00 H new ATOM 0 HD2 PRO A 34 5.006 10.223 -5.234 1.00 15.00 H new ATOM 0 HD3 PRO A 34 5.175 9.562 -6.847 1.00 15.00 H new ATOM 469 N GLN A 35 6.853 7.857 -2.951 1.00 15.00 N ATOM 470 CA GLN A 35 7.341 7.666 -1.554 1.00 15.00 C ATOM 471 C GLN A 35 7.087 6.229 -1.097 1.00 15.00 C ATOM 472 O GLN A 35 8.017 5.611 -0.605 1.00 15.00 O ATOM 473 CB GLN A 35 6.525 8.647 -0.710 1.00 15.00 C ATOM 474 CG GLN A 35 7.020 8.608 0.736 1.00 15.00 C ATOM 475 CD GLN A 35 6.224 7.566 1.524 1.00 15.00 C ATOM 476 OE1 GLN A 35 6.487 6.384 1.429 1.00 15.00 O ATOM 477 NE2 GLN A 35 5.254 7.957 2.307 1.00 15.00 N ATOM 478 OXT GLN A 35 5.966 5.770 -1.245 1.00 15.00 O ATOM 0 H GLN A 35 5.997 8.404 -3.041 1.00 15.00 H new ATOM 0 HA GLN A 35 8.413 7.844 -1.464 1.00 15.00 H new ATOM 0 HB2 GLN A 35 6.621 9.656 -1.111 1.00 15.00 H new ATOM 0 HB3 GLN A 35 5.467 8.387 -0.751 1.00 15.00 H new ATOM 0 HG2 GLN A 35 8.082 8.364 0.761 1.00 15.00 H new ATOM 0 HG3 GLN A 35 6.908 9.590 1.196 1.00 15.00 H new ATOM 0 HE21 GLN A 35 5.032 8.949 2.388 1.00 15.00 H new ATOM 0 HE22 GLN A 35 4.719 7.270 2.838 1.00 15.00 H new TER 487 GLN A 35