USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 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 25 THR OG1 : rot 129:sc= 0.103 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0.0982 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 95:sc= 1.48 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.136) USER MOD Single : A 20 THR OG1 : rot 81:sc= -0.759 USER MOD Single : A 21 THR OG1 : rot -59:sc= 0.46 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-0.14) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.106 15.942 4.993 1.00 0.00 N ATOM 2 CA ALA A 1 -15.165 14.615 4.329 1.00 0.00 C ATOM 3 C ALA A 1 -13.794 14.205 3.801 1.00 0.00 C ATOM 4 O ALA A 1 -13.148 14.958 3.072 1.00 0.00 O ATOM 5 CB ALA A 1 -16.181 14.637 3.197 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.051 16.197 5.343 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.440 15.902 5.791 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.785 16.658 4.310 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.477 13.879 5.070 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.214 13.658 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.166 14.879 3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -15.892 15.390 2.463 1.00 0.00 H new ATOM 13 N MET A 2 -13.356 13.007 4.173 1.00 0.00 N ATOM 14 CA MET A 2 -12.062 12.497 3.737 1.00 0.00 C ATOM 15 C MET A 2 -12.234 11.385 2.707 1.00 0.00 C ATOM 16 O MET A 2 -12.139 10.202 3.034 1.00 0.00 O ATOM 17 CB MET A 2 -11.264 11.979 4.935 1.00 0.00 C ATOM 18 CG MET A 2 -9.761 11.977 4.710 1.00 0.00 C ATOM 19 SD MET A 2 -8.952 13.428 5.411 1.00 0.00 S ATOM 20 CE MET A 2 -7.357 13.351 4.599 1.00 0.00 C ATOM 0 H MET A 2 -13.879 12.371 4.776 1.00 0.00 H new ATOM 0 HA MET A 2 -11.515 13.317 3.272 1.00 0.00 H new ATOM 0 HB2 MET A 2 -11.492 12.594 5.806 1.00 0.00 H new ATOM 0 HB3 MET A 2 -11.590 10.965 5.167 1.00 0.00 H new ATOM 0 HG2 MET A 2 -9.332 11.078 5.152 1.00 0.00 H new ATOM 0 HG3 MET A 2 -9.558 11.934 3.640 1.00 0.00 H new ATOM 0 HE1 MET A 2 -6.739 14.186 4.930 1.00 0.00 H new ATOM 0 HE2 MET A 2 -6.865 12.412 4.853 1.00 0.00 H new ATOM 0 HE3 MET A 2 -7.495 13.408 3.519 1.00 0.00 H new ATOM 30 N ASP A 3 -12.487 11.773 1.462 1.00 0.00 N ATOM 31 CA ASP A 3 -12.672 10.809 0.383 1.00 0.00 C ATOM 32 C ASP A 3 -11.353 10.532 -0.331 1.00 0.00 C ATOM 33 O ASP A 3 -10.551 11.440 -0.548 1.00 0.00 O ATOM 34 CB ASP A 3 -13.709 11.325 -0.617 1.00 0.00 C ATOM 35 CG ASP A 3 -14.972 11.816 0.061 1.00 0.00 C ATOM 36 OD1 ASP A 3 -16.062 11.304 -0.271 1.00 0.00 O ATOM 37 OD2 ASP A 3 -14.872 12.713 0.925 1.00 0.00 O ATOM 0 H ASP A 3 -12.569 12.748 1.175 1.00 0.00 H new ATOM 0 HA ASP A 3 -13.031 9.877 0.819 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.274 12.137 -1.201 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.962 10.529 -1.317 1.00 0.00 H new ATOM 42 N CYS A 4 -11.136 9.272 -0.693 1.00 0.00 N ATOM 43 CA CYS A 4 -9.914 8.873 -1.384 1.00 0.00 C ATOM 44 C CYS A 4 -8.690 9.108 -0.503 1.00 0.00 C ATOM 45 O CYS A 4 -8.440 10.227 -0.055 1.00 0.00 O ATOM 46 CB CYS A 4 -9.770 9.644 -2.699 1.00 0.00 C ATOM 47 SG CYS A 4 -9.891 8.605 -4.190 1.00 0.00 S ATOM 0 H CYS A 4 -11.790 8.509 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.981 7.807 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -10.541 10.413 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.808 10.156 -2.704 1.00 0.00 H new ATOM 52 N THR A 5 -7.930 8.045 -0.261 1.00 0.00 N ATOM 53 CA THR A 5 -6.730 8.132 0.563 1.00 0.00 C ATOM 54 C THR A 5 -5.521 8.519 -0.280 1.00 0.00 C ATOM 55 O THR A 5 -5.608 8.607 -1.505 1.00 0.00 O ATOM 56 CB THR A 5 -6.471 6.799 1.266 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.632 5.717 0.365 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.388 6.555 2.444 1.00 0.00 C ATOM 0 H THR A 5 -8.124 7.112 -0.624 1.00 0.00 H new ATOM 0 HA THR A 5 -6.890 8.905 1.315 1.00 0.00 H new ATOM 0 HB THR A 5 -5.446 6.860 1.631 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.760 5.467 -0.005 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.150 5.592 2.897 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.252 7.346 3.181 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.424 6.550 2.104 1.00 0.00 H new ATOM 66 N THR A 6 -4.393 8.752 0.382 1.00 0.00 N ATOM 67 CA THR A 6 -3.166 9.132 -0.309 1.00 0.00 C ATOM 68 C THR A 6 -1.958 8.417 0.287 1.00 0.00 C ATOM 69 O THR A 6 -1.825 8.311 1.507 1.00 0.00 O ATOM 70 CB THR A 6 -2.964 10.648 -0.242 1.00 0.00 C ATOM 71 OG1 THR A 6 -4.137 11.293 0.221 1.00 0.00 O ATOM 72 CG2 THR A 6 -2.602 11.262 -1.578 1.00 0.00 C ATOM 0 H THR A 6 -4.303 8.684 1.396 1.00 0.00 H new ATOM 0 HA THR A 6 -3.261 8.832 -1.353 1.00 0.00 H new ATOM 0 HB THR A 6 -2.134 10.797 0.448 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.985 12.261 0.258 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.473 12.338 -1.461 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.673 10.822 -1.941 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.399 11.068 -2.296 1.00 0.00 H new ATOM 80 N GLY A 7 -1.078 7.928 -0.582 1.00 0.00 N ATOM 81 CA GLY A 7 0.110 7.230 -0.126 1.00 0.00 C ATOM 82 C GLY A 7 0.574 6.171 -1.110 1.00 0.00 C ATOM 83 O GLY A 7 -0.163 5.808 -2.026 1.00 0.00 O ATOM 0 H GLY A 7 -1.167 8.003 -1.595 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.912 7.950 0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.094 6.762 0.837 1.00 0.00 H new ATOM 87 N PRO A 8 1.805 5.657 -0.947 1.00 0.00 N ATOM 88 CA PRO A 8 2.359 4.634 -1.840 1.00 0.00 C ATOM 89 C PRO A 8 1.769 3.249 -1.585 1.00 0.00 C ATOM 90 O PRO A 8 2.489 2.311 -1.241 1.00 0.00 O ATOM 91 CB PRO A 8 3.850 4.651 -1.502 1.00 0.00 C ATOM 92 CG PRO A 8 3.906 5.084 -0.078 1.00 0.00 C ATOM 93 CD PRO A 8 2.756 6.037 0.116 1.00 0.00 C ATOM 0 HA PRO A 8 2.137 4.842 -2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.298 3.666 -1.635 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.395 5.339 -2.148 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.821 4.229 0.593 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.856 5.570 0.144 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.312 5.933 1.106 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.074 7.075 0.016 1.00 0.00 H new ATOM 101 N CYS A 9 0.457 3.127 -1.759 1.00 0.00 N ATOM 102 CA CYS A 9 -0.227 1.854 -1.552 1.00 0.00 C ATOM 103 C CYS A 9 -1.720 1.984 -1.841 1.00 0.00 C ATOM 104 O CYS A 9 -2.556 1.472 -1.096 1.00 0.00 O ATOM 105 CB CYS A 9 -0.012 1.360 -0.120 1.00 0.00 C ATOM 106 SG CYS A 9 0.082 -0.453 0.036 1.00 0.00 S ATOM 0 H CYS A 9 -0.154 3.893 -2.043 1.00 0.00 H new ATOM 0 HA CYS A 9 0.196 1.127 -2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.909 1.795 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.826 1.726 0.505 1.00 0.00 H new ATOM 111 N CYS A 10 -2.047 2.672 -2.930 1.00 0.00 N ATOM 112 CA CYS A 10 -3.438 2.870 -3.319 1.00 0.00 C ATOM 113 C CYS A 10 -3.532 3.429 -4.736 1.00 0.00 C ATOM 114 O CYS A 10 -2.854 4.397 -5.078 1.00 0.00 O ATOM 115 CB CYS A 10 -4.145 3.813 -2.338 1.00 0.00 C ATOM 116 SG CYS A 10 -3.080 5.118 -1.640 1.00 0.00 S ATOM 0 H CYS A 10 -1.368 3.101 -3.558 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.933 1.899 -3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.986 4.283 -2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.558 3.223 -1.520 1.00 0.00 H new ATOM 121 N ARG A 11 -4.381 2.814 -5.555 1.00 0.00 N ATOM 122 CA ARG A 11 -4.566 3.254 -6.933 1.00 0.00 C ATOM 123 C ARG A 11 -5.063 4.693 -6.969 1.00 0.00 C ATOM 124 O ARG A 11 -6.220 4.967 -6.650 1.00 0.00 O ATOM 125 CB ARG A 11 -5.556 2.339 -7.657 1.00 0.00 C ATOM 126 CG ARG A 11 -5.222 2.121 -9.123 1.00 0.00 C ATOM 127 CD ARG A 11 -6.450 1.708 -9.919 1.00 0.00 C ATOM 128 NE ARG A 11 -6.413 2.218 -11.287 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.593 1.755 -12.229 1.00 0.00 C ATOM 130 NH1 ARG A 11 -4.742 0.774 -11.953 1.00 0.00 N ATOM 131 NH2 ARG A 11 -5.624 2.274 -13.448 1.00 0.00 N ATOM 0 H ARG A 11 -4.950 2.011 -5.288 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.604 3.203 -7.442 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.582 1.374 -7.151 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.556 2.766 -7.580 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.806 3.037 -9.543 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.454 1.353 -9.212 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.520 0.620 -9.939 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.346 2.076 -9.419 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.052 2.973 -11.536 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.714 0.371 -11.016 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.116 0.423 -12.678 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.276 3.028 -13.665 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.996 1.919 -14.169 1.00 0.00 H new ATOM 145 N GLN A 12 -4.180 5.613 -7.347 1.00 0.00 N ATOM 146 CA GLN A 12 -4.528 7.028 -7.408 1.00 0.00 C ATOM 147 C GLN A 12 -4.772 7.569 -6.005 1.00 0.00 C ATOM 148 O GLN A 12 -3.952 8.309 -5.460 1.00 0.00 O ATOM 149 CB GLN A 12 -5.769 7.243 -8.282 1.00 0.00 C ATOM 150 CG GLN A 12 -5.461 7.883 -9.626 1.00 0.00 C ATOM 151 CD GLN A 12 -6.275 7.283 -10.756 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.758 7.037 -11.846 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.557 7.046 -10.502 1.00 0.00 N ATOM 0 H GLN A 12 -3.219 5.403 -7.615 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.695 7.569 -7.856 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.257 6.283 -8.449 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.478 7.871 -7.743 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.659 8.953 -9.569 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.400 7.766 -9.845 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.944 7.265 -9.584 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.154 6.645 -11.225 1.00 0.00 H new ATOM 162 N CYS A 13 -5.900 7.186 -5.426 1.00 0.00 N ATOM 163 CA CYS A 13 -6.259 7.616 -4.084 1.00 0.00 C ATOM 164 C CYS A 13 -7.230 6.629 -3.442 1.00 0.00 C ATOM 165 O CYS A 13 -8.054 7.007 -2.611 1.00 0.00 O ATOM 166 CB CYS A 13 -6.882 9.011 -4.128 1.00 0.00 C ATOM 167 SG CYS A 13 -8.278 9.163 -5.290 1.00 0.00 S ATOM 0 H CYS A 13 -6.586 6.574 -5.868 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.352 7.650 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.225 9.276 -3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.113 9.733 -4.404 1.00 0.00 H new ATOM 172 N LYS A 14 -7.128 5.361 -3.834 1.00 0.00 N ATOM 173 CA LYS A 14 -8.000 4.323 -3.296 1.00 0.00 C ATOM 174 C LYS A 14 -7.185 3.162 -2.737 1.00 0.00 C ATOM 175 O LYS A 14 -6.323 2.611 -3.421 1.00 0.00 O ATOM 176 CB LYS A 14 -8.954 3.817 -4.379 1.00 0.00 C ATOM 177 CG LYS A 14 -10.327 3.433 -3.851 1.00 0.00 C ATOM 178 CD LYS A 14 -11.064 2.525 -4.821 1.00 0.00 C ATOM 179 CE LYS A 14 -12.564 2.765 -4.779 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.332 1.556 -5.188 1.00 0.00 N ATOM 0 H LYS A 14 -6.451 5.029 -4.521 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.582 4.758 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.070 4.590 -5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.508 2.952 -4.869 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.220 2.930 -2.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.915 4.334 -3.676 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.695 2.696 -5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.854 1.484 -4.577 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.857 3.057 -3.770 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.817 3.596 -5.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.351 1.761 -5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.072 1.292 -6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.110 0.770 -4.544 1.00 0.00 H new ATOM 194 N LEU A 15 -7.466 2.797 -1.489 1.00 0.00 N ATOM 195 CA LEU A 15 -6.763 1.701 -0.825 1.00 0.00 C ATOM 196 C LEU A 15 -6.622 0.492 -1.745 1.00 0.00 C ATOM 197 O LEU A 15 -7.615 -0.111 -2.151 1.00 0.00 O ATOM 198 CB LEU A 15 -7.503 1.295 0.451 1.00 0.00 C ATOM 199 CG LEU A 15 -7.273 2.211 1.653 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.266 1.896 2.761 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.845 2.073 2.161 1.00 0.00 C ATOM 0 H LEU A 15 -8.179 3.246 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.764 2.054 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.571 1.262 0.238 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.201 0.283 0.722 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.428 3.242 1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.087 2.558 3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.281 2.044 2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.142 0.860 3.077 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.698 2.732 3.017 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.664 1.041 2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.149 2.347 1.368 1.00 0.00 H new ATOM 213 N LYS A 16 -5.380 0.142 -2.068 1.00 0.00 N ATOM 214 CA LYS A 16 -5.110 -0.996 -2.937 1.00 0.00 C ATOM 215 C LYS A 16 -5.705 -2.276 -2.351 1.00 0.00 C ATOM 216 O LYS A 16 -5.914 -2.375 -1.142 1.00 0.00 O ATOM 217 CB LYS A 16 -3.602 -1.162 -3.142 1.00 0.00 C ATOM 218 CG LYS A 16 -3.156 -0.948 -4.580 1.00 0.00 C ATOM 219 CD LYS A 16 -1.827 -0.214 -4.649 1.00 0.00 C ATOM 220 CE LYS A 16 -1.635 0.465 -5.995 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.877 -0.469 -7.128 1.00 0.00 N ATOM 0 H LYS A 16 -4.546 0.630 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.579 -0.808 -3.903 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.076 -0.456 -2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.309 -2.163 -2.824 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.067 -1.912 -5.081 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.915 -0.379 -5.116 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.780 0.531 -3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.012 -0.917 -4.475 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.314 1.314 -6.073 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.621 0.860 -6.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.497 -0.057 -8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.404 -1.375 -6.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.899 -0.628 -7.235 1.00 0.00 H new ATOM 235 N PRO A 17 -5.987 -3.276 -3.203 1.00 0.00 N ATOM 236 CA PRO A 17 -6.560 -4.552 -2.761 1.00 0.00 C ATOM 237 C PRO A 17 -5.677 -5.258 -1.737 1.00 0.00 C ATOM 238 O PRO A 17 -4.474 -5.417 -1.945 1.00 0.00 O ATOM 239 CB PRO A 17 -6.654 -5.381 -4.050 1.00 0.00 C ATOM 240 CG PRO A 17 -5.749 -4.702 -5.022 1.00 0.00 C ATOM 241 CD PRO A 17 -5.770 -3.247 -4.657 1.00 0.00 C ATOM 0 HA PRO A 17 -7.520 -4.411 -2.265 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.344 -6.412 -3.878 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.678 -5.414 -4.423 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.738 -5.105 -4.962 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.092 -4.853 -6.046 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.834 -2.752 -4.916 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.567 -2.712 -5.174 1.00 0.00 H new ATOM 249 N ALA A 18 -6.284 -5.681 -0.631 1.00 0.00 N ATOM 250 CA ALA A 18 -5.555 -6.372 0.428 1.00 0.00 C ATOM 251 C ALA A 18 -4.756 -7.547 -0.129 1.00 0.00 C ATOM 252 O ALA A 18 -5.327 -8.532 -0.598 1.00 0.00 O ATOM 253 CB ALA A 18 -6.517 -6.849 1.505 1.00 0.00 C ATOM 0 H ALA A 18 -7.279 -5.557 -0.445 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.851 -5.667 0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.960 -7.363 2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.039 -5.993 1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.243 -7.534 1.067 1.00 0.00 H new ATOM 259 N GLY A 19 -3.434 -7.434 -0.075 1.00 0.00 N ATOM 260 CA GLY A 19 -2.577 -8.491 -0.579 1.00 0.00 C ATOM 261 C GLY A 19 -1.799 -8.068 -1.809 1.00 0.00 C ATOM 262 O GLY A 19 -1.427 -8.902 -2.635 1.00 0.00 O ATOM 0 H GLY A 19 -2.940 -6.629 0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.880 -8.793 0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.184 -9.364 -0.819 1.00 0.00 H new ATOM 266 N THR A 20 -1.552 -6.767 -1.931 1.00 0.00 N ATOM 267 CA THR A 20 -0.813 -6.231 -3.068 1.00 0.00 C ATOM 268 C THR A 20 0.375 -5.399 -2.597 1.00 0.00 C ATOM 269 O THR A 20 0.207 -4.398 -1.901 1.00 0.00 O ATOM 270 CB THR A 20 -1.734 -5.379 -3.944 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.840 -6.140 -4.396 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.043 -4.805 -5.162 1.00 0.00 C ATOM 0 H THR A 20 -1.853 -6.065 -1.256 1.00 0.00 H new ATOM 0 HA THR A 20 -0.437 -7.068 -3.656 1.00 0.00 H new ATOM 0 HB THR A 20 -2.054 -4.554 -3.308 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.517 -6.185 -3.689 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.754 -4.212 -5.738 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.215 -4.171 -4.845 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.662 -5.617 -5.781 1.00 0.00 H new ATOM 280 N THR A 21 1.575 -5.822 -2.978 1.00 0.00 N ATOM 281 CA THR A 21 2.792 -5.117 -2.592 1.00 0.00 C ATOM 282 C THR A 21 2.765 -3.672 -3.081 1.00 0.00 C ATOM 283 O THR A 21 2.064 -3.343 -4.038 1.00 0.00 O ATOM 284 CB THR A 21 4.024 -5.836 -3.148 1.00 0.00 C ATOM 285 OG1 THR A 21 3.678 -7.114 -3.651 1.00 0.00 O ATOM 286 CG2 THR A 21 5.117 -6.029 -2.120 1.00 0.00 C ATOM 0 H THR A 21 1.731 -6.649 -3.554 1.00 0.00 H new ATOM 0 HA THR A 21 2.846 -5.110 -1.503 1.00 0.00 H new ATOM 0 HB THR A 21 4.401 -5.190 -3.941 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.284 -7.652 -2.933 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.961 -6.544 -2.579 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.443 -5.057 -1.749 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.735 -6.625 -1.291 1.00 0.00 H new ATOM 294 N CYS A 22 3.532 -2.814 -2.416 1.00 0.00 N ATOM 295 CA CYS A 22 3.596 -1.404 -2.782 1.00 0.00 C ATOM 296 C CYS A 22 4.890 -1.092 -3.527 1.00 0.00 C ATOM 297 O CYS A 22 4.883 -0.386 -4.535 1.00 0.00 O ATOM 298 CB CYS A 22 3.488 -0.525 -1.534 1.00 0.00 C ATOM 299 SG CYS A 22 4.646 -0.977 -0.202 1.00 0.00 S ATOM 0 H CYS A 22 4.118 -3.071 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 22 2.757 -1.189 -3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.664 0.513 -1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.469 -0.582 -1.150 1.00 0.00 H new ATOM 304 N TRP A 23 6.000 -1.624 -3.024 1.00 0.00 N ATOM 305 CA TRP A 23 7.301 -1.401 -3.643 1.00 0.00 C ATOM 306 C TRP A 23 7.649 -2.535 -4.600 1.00 0.00 C ATOM 307 O TRP A 23 8.140 -2.303 -5.704 1.00 0.00 O ATOM 308 CB TRP A 23 8.385 -1.273 -2.571 1.00 0.00 C ATOM 309 CG TRP A 23 9.558 -0.446 -3.004 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.948 -0.185 -4.287 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.494 0.226 -2.154 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.070 0.609 -4.285 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.424 0.875 -2.989 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.636 0.343 -0.769 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.480 1.629 -2.482 1.00 0.00 C ATOM 316 CZ3 TRP A 23 11.684 1.091 -0.267 1.00 0.00 C ATOM 317 CH2 TRP A 23 12.594 1.726 -1.122 1.00 0.00 C ATOM 0 H TRP A 23 6.024 -2.212 -2.191 1.00 0.00 H new ATOM 0 HA TRP A 23 7.250 -0.472 -4.211 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.949 -0.830 -1.675 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.734 -2.269 -2.297 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.448 -0.549 -5.173 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.560 0.945 -5.114 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.939 -0.143 -0.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.183 2.119 -3.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.803 1.188 0.802 1.00 0.00 H new ATOM 0 HH2 TRP A 23 13.402 2.304 -0.699 1.00 0.00 H new ATOM 328 N ARG A 24 7.389 -3.763 -4.167 1.00 0.00 N ATOM 329 CA ARG A 24 7.672 -4.940 -4.982 1.00 0.00 C ATOM 330 C ARG A 24 9.146 -4.994 -5.369 1.00 0.00 C ATOM 331 O ARG A 24 9.519 -4.630 -6.484 1.00 0.00 O ATOM 332 CB ARG A 24 6.802 -4.936 -6.240 1.00 0.00 C ATOM 333 CG ARG A 24 6.737 -6.283 -6.939 1.00 0.00 C ATOM 334 CD ARG A 24 7.825 -6.417 -7.992 1.00 0.00 C ATOM 335 NE ARG A 24 7.625 -7.589 -8.841 1.00 0.00 N ATOM 336 CZ ARG A 24 8.447 -7.940 -9.827 1.00 0.00 C ATOM 337 NH1 ARG A 24 9.525 -7.212 -10.092 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.191 -9.021 -10.551 1.00 0.00 N ATOM 0 H ARG A 24 6.982 -3.970 -3.255 1.00 0.00 H new ATOM 0 HA ARG A 24 7.439 -5.825 -4.390 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.792 -4.626 -5.972 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.189 -4.193 -6.937 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.840 -7.081 -6.204 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.760 -6.405 -7.406 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.843 -5.520 -8.611 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.796 -6.486 -7.503 1.00 0.00 H new ATOM 0 HE ARG A 24 6.807 -8.173 -8.668 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.727 -6.379 -9.539 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.152 -7.486 -10.849 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.364 -9.584 -10.352 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.821 -9.290 -11.307 1.00 0.00 H new ATOM 352 N THR A 25 9.980 -5.452 -4.442 1.00 0.00 N ATOM 353 CA THR A 25 11.414 -5.554 -4.687 1.00 0.00 C ATOM 354 C THR A 25 11.958 -6.888 -4.184 1.00 0.00 C ATOM 355 O THR A 25 11.199 -7.759 -3.761 1.00 0.00 O ATOM 356 CB THR A 25 12.153 -4.399 -4.009 1.00 0.00 C ATOM 357 OG1 THR A 25 11.275 -3.314 -3.767 1.00 0.00 O ATOM 358 CG2 THR A 25 13.317 -3.875 -4.821 1.00 0.00 C ATOM 0 H THR A 25 9.688 -5.759 -3.514 1.00 0.00 H new ATOM 0 HA THR A 25 11.578 -5.498 -5.763 1.00 0.00 H new ATOM 0 HB THR A 25 12.538 -4.811 -3.076 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.347 -3.038 -2.829 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.797 -3.057 -4.283 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.038 -4.676 -4.982 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.956 -3.513 -5.784 1.00 0.00 H new ATOM 366 N SER A 26 13.277 -7.039 -4.233 1.00 0.00 N ATOM 367 CA SER A 26 13.923 -8.267 -3.782 1.00 0.00 C ATOM 368 C SER A 26 14.038 -8.296 -2.262 1.00 0.00 C ATOM 369 O SER A 26 13.996 -9.361 -1.646 1.00 0.00 O ATOM 370 CB SER A 26 15.311 -8.399 -4.412 1.00 0.00 C ATOM 371 OG SER A 26 15.218 -8.734 -5.786 1.00 0.00 O ATOM 0 H SER A 26 13.920 -6.327 -4.580 1.00 0.00 H new ATOM 0 HA SER A 26 13.306 -9.108 -4.097 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.856 -7.462 -4.299 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.881 -9.164 -3.886 1.00 0.00 H new ATOM 0 HG SER A 26 16.118 -8.811 -6.166 1.00 0.00 H new ATOM 377 N VAL A 27 14.182 -7.119 -1.661 1.00 0.00 N ATOM 378 CA VAL A 27 14.303 -7.010 -0.213 1.00 0.00 C ATOM 379 C VAL A 27 12.988 -6.558 0.416 1.00 0.00 C ATOM 380 O VAL A 27 12.677 -6.915 1.552 1.00 0.00 O ATOM 381 CB VAL A 27 15.421 -6.025 0.184 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.117 -4.628 -0.335 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.613 -6.012 1.694 1.00 0.00 C ATOM 0 H VAL A 27 14.218 -6.228 -2.155 1.00 0.00 H new ATOM 0 HA VAL A 27 14.556 -8.002 0.161 1.00 0.00 H new ATOM 0 HB VAL A 27 16.351 -6.361 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.919 -3.949 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.039 -4.653 -1.422 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.175 -4.280 0.088 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.406 -5.311 1.954 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.685 -5.705 2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.886 -7.011 2.035 1.00 0.00 H new ATOM 393 N SER A 28 12.221 -5.769 -0.330 1.00 0.00 N ATOM 394 CA SER A 28 10.941 -5.268 0.155 1.00 0.00 C ATOM 395 C SER A 28 9.798 -6.176 -0.287 1.00 0.00 C ATOM 396 O SER A 28 9.409 -6.177 -1.455 1.00 0.00 O ATOM 397 CB SER A 28 10.702 -3.844 -0.351 1.00 0.00 C ATOM 398 OG SER A 28 11.924 -3.209 -0.685 1.00 0.00 O ATOM 0 H SER A 28 12.464 -5.463 -1.272 1.00 0.00 H new ATOM 0 HA SER A 28 10.972 -5.258 1.245 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.051 -3.870 -1.225 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.185 -3.265 0.414 1.00 0.00 H new ATOM 0 HG SER A 28 11.744 -2.301 -1.007 1.00 0.00 H new ATOM 404 N SER A 29 9.264 -6.947 0.654 1.00 0.00 N ATOM 405 CA SER A 29 8.164 -7.860 0.362 1.00 0.00 C ATOM 406 C SER A 29 6.913 -7.472 1.143 1.00 0.00 C ATOM 407 O SER A 29 6.109 -8.328 1.513 1.00 0.00 O ATOM 408 CB SER A 29 8.564 -9.298 0.700 1.00 0.00 C ATOM 409 OG SER A 29 9.521 -9.791 -0.222 1.00 0.00 O ATOM 0 H SER A 29 9.575 -6.958 1.625 1.00 0.00 H new ATOM 0 HA SER A 29 7.942 -7.792 -0.703 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.973 -9.337 1.710 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.681 -9.937 0.689 1.00 0.00 H new ATOM 0 HG SER A 29 9.762 -10.711 0.016 1.00 0.00 H new ATOM 415 N HIS A 30 6.754 -6.175 1.389 1.00 0.00 N ATOM 416 CA HIS A 30 5.600 -5.673 2.126 1.00 0.00 C ATOM 417 C HIS A 30 4.303 -6.007 1.398 1.00 0.00 C ATOM 418 O HIS A 30 4.306 -6.734 0.405 1.00 0.00 O ATOM 419 CB HIS A 30 5.714 -4.161 2.324 1.00 0.00 C ATOM 420 CG HIS A 30 7.063 -3.718 2.798 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.380 -3.565 4.131 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.184 -3.396 2.108 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.635 -3.167 4.241 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.145 -3.058 3.028 1.00 0.00 N ATOM 0 H HIS A 30 7.409 -5.453 1.089 1.00 0.00 H new ATOM 0 HA HIS A 30 5.583 -6.159 3.101 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.487 -3.662 1.382 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.962 -3.840 3.044 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.300 -3.404 1.034 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.155 -2.965 5.166 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.099 -2.769 2.810 1.00 0.00 H new ATOM 433 N TYR A 31 3.195 -5.469 1.898 1.00 0.00 N ATOM 434 CA TYR A 31 1.889 -5.709 1.294 1.00 0.00 C ATOM 435 C TYR A 31 0.861 -4.706 1.806 1.00 0.00 C ATOM 436 O TYR A 31 1.003 -4.160 2.901 1.00 0.00 O ATOM 437 CB TYR A 31 1.420 -7.134 1.594 1.00 0.00 C ATOM 438 CG TYR A 31 1.981 -8.170 0.646 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.978 -9.046 1.055 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.514 -8.271 -0.659 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.494 -9.994 0.192 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.024 -9.216 -1.528 1.00 0.00 C ATOM 443 CZ TYR A 31 3.014 -10.075 -1.098 1.00 0.00 C ATOM 444 OH TYR A 31 3.525 -11.017 -1.961 1.00 0.00 O ATOM 0 H TYR A 31 3.175 -4.864 2.719 1.00 0.00 H new ATOM 0 HA TYR A 31 1.986 -5.585 0.216 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.706 -7.394 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.331 -7.166 1.550 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.357 -8.985 2.065 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.740 -7.600 -0.999 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.269 -10.668 0.526 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.650 -9.282 -2.539 1.00 0.00 H new ATOM 0 HH TYR A 31 3.078 -10.941 -2.830 1.00 0.00 H new ATOM 454 N CYS A 32 -0.175 -4.467 1.009 1.00 0.00 N ATOM 455 CA CYS A 32 -1.226 -3.530 1.382 1.00 0.00 C ATOM 456 C CYS A 32 -2.345 -4.244 2.133 1.00 0.00 C ATOM 457 O CYS A 32 -2.825 -5.291 1.700 1.00 0.00 O ATOM 458 CB CYS A 32 -1.788 -2.838 0.138 1.00 0.00 C ATOM 459 SG CYS A 32 -1.853 -1.021 0.264 1.00 0.00 S ATOM 0 H CYS A 32 -0.309 -4.910 0.100 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.793 -2.777 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.178 -3.110 -0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.793 -3.215 -0.052 1.00 0.00 H new ATOM 464 N THR A 33 -2.756 -3.670 3.258 1.00 0.00 N ATOM 465 CA THR A 33 -3.820 -4.253 4.067 1.00 0.00 C ATOM 466 C THR A 33 -5.175 -3.644 3.715 1.00 0.00 C ATOM 467 O THR A 33 -6.133 -3.759 4.479 1.00 0.00 O ATOM 468 CB THR A 33 -3.526 -4.049 5.554 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.798 -2.714 5.940 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.092 -4.352 5.927 1.00 0.00 C ATOM 0 H THR A 33 -2.369 -2.803 3.630 1.00 0.00 H new ATOM 0 HA THR A 33 -3.859 -5.321 3.853 1.00 0.00 H new ATOM 0 HB THR A 33 -4.176 -4.751 6.076 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.605 -2.604 6.895 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.951 -4.187 6.995 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.865 -5.391 5.687 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.424 -3.697 5.368 1.00 0.00 H new ATOM 478 N GLY A 34 -5.251 -2.995 2.554 1.00 0.00 N ATOM 479 CA GLY A 34 -6.495 -2.380 2.124 1.00 0.00 C ATOM 480 C GLY A 34 -7.137 -1.531 3.207 1.00 0.00 C ATOM 481 O GLY A 34 -8.356 -1.358 3.227 1.00 0.00 O ATOM 0 H GLY A 34 -4.473 -2.885 1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.305 -1.760 1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.193 -3.159 1.818 1.00 0.00 H new ATOM 485 N ARG A 35 -6.316 -1.003 4.109 1.00 0.00 N ATOM 486 CA ARG A 35 -6.813 -0.171 5.200 1.00 0.00 C ATOM 487 C ARG A 35 -6.187 1.218 5.157 1.00 0.00 C ATOM 488 O ARG A 35 -6.864 2.223 5.372 1.00 0.00 O ATOM 489 CB ARG A 35 -6.523 -0.833 6.548 1.00 0.00 C ATOM 490 CG ARG A 35 -7.586 -0.564 7.600 1.00 0.00 C ATOM 491 CD ARG A 35 -6.995 -0.555 9.000 1.00 0.00 C ATOM 492 NE ARG A 35 -7.910 -1.127 9.985 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.767 -0.985 11.300 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.749 -0.292 11.793 1.00 0.00 N ATOM 495 NH2 ARG A 35 -8.645 -1.538 12.126 1.00 0.00 N ATOM 0 H ARG A 35 -5.305 -1.136 4.107 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.891 -0.066 5.079 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.432 -1.909 6.402 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.561 -0.479 6.917 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.063 0.395 7.399 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.363 -1.326 7.537 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.062 -1.118 9.003 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.751 0.469 9.284 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.705 -1.667 9.644 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.070 0.136 11.163 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.645 -0.187 12.802 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.430 -2.072 11.753 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.535 -1.429 13.134 1.00 0.00 H new ATOM 509 N SER A 36 -4.890 1.265 4.880 1.00 0.00 N ATOM 510 CA SER A 36 -4.168 2.531 4.809 1.00 0.00 C ATOM 511 C SER A 36 -3.160 2.518 3.665 1.00 0.00 C ATOM 512 O SER A 36 -2.604 1.473 3.326 1.00 0.00 O ATOM 513 CB SER A 36 -3.453 2.808 6.132 1.00 0.00 C ATOM 514 OG SER A 36 -4.312 3.462 7.050 1.00 0.00 O ATOM 0 H SER A 36 -4.316 0.441 4.701 1.00 0.00 H new ATOM 0 HA SER A 36 -4.892 3.324 4.622 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.102 1.870 6.563 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.573 3.424 5.951 1.00 0.00 H new ATOM 0 HG SER A 36 -3.831 3.626 7.888 1.00 0.00 H new ATOM 520 N CYS A 37 -2.926 3.685 3.075 1.00 0.00 N ATOM 521 CA CYS A 37 -1.981 3.806 1.970 1.00 0.00 C ATOM 522 C CYS A 37 -0.542 3.677 2.464 1.00 0.00 C ATOM 523 O CYS A 37 0.363 3.371 1.689 1.00 0.00 O ATOM 524 CB CYS A 37 -2.166 5.144 1.253 1.00 0.00 C ATOM 525 SG CYS A 37 -3.706 5.266 0.286 1.00 0.00 S ATOM 0 H CYS A 37 -3.377 4.560 3.343 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.180 2.995 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.150 5.945 1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.318 5.307 0.588 1.00 0.00 H new ATOM 530 N GLU A 38 -0.337 3.913 3.756 1.00 0.00 N ATOM 531 CA GLU A 38 0.994 3.821 4.345 1.00 0.00 C ATOM 532 C GLU A 38 1.433 2.365 4.465 1.00 0.00 C ATOM 533 O GLU A 38 1.007 1.651 5.372 1.00 0.00 O ATOM 534 CB GLU A 38 1.014 4.488 5.721 1.00 0.00 C ATOM 535 CG GLU A 38 2.317 5.208 6.029 1.00 0.00 C ATOM 536 CD GLU A 38 2.107 6.474 6.835 1.00 0.00 C ATOM 537 OE1 GLU A 38 1.723 6.368 8.019 1.00 0.00 O ATOM 538 OE2 GLU A 38 2.326 7.573 6.282 1.00 0.00 O ATOM 0 H GLU A 38 -1.074 4.169 4.414 1.00 0.00 H new ATOM 0 HA GLU A 38 1.692 4.341 3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.192 5.201 5.782 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.837 3.731 6.485 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.977 4.537 6.579 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.820 5.456 5.095 1.00 0.00 H new ATOM 545 N CYS A 39 2.286 1.931 3.542 1.00 0.00 N ATOM 546 CA CYS A 39 2.782 0.559 3.542 1.00 0.00 C ATOM 547 C CYS A 39 3.473 0.228 4.865 1.00 0.00 C ATOM 548 O CYS A 39 4.098 1.091 5.481 1.00 0.00 O ATOM 549 CB CYS A 39 3.753 0.347 2.378 1.00 0.00 C ATOM 550 SG CYS A 39 3.454 -1.180 1.429 1.00 0.00 S ATOM 0 H CYS A 39 2.648 2.510 2.784 1.00 0.00 H new ATOM 0 HA CYS A 39 1.930 -0.110 3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.686 1.200 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.771 0.327 2.767 1.00 0.00 H new ATOM 555 N PRO A 40 3.369 -1.034 5.319 1.00 0.00 N ATOM 556 CA PRO A 40 3.987 -1.473 6.575 1.00 0.00 C ATOM 557 C PRO A 40 5.475 -1.144 6.633 1.00 0.00 C ATOM 558 O PRO A 40 6.041 -0.612 5.679 1.00 0.00 O ATOM 559 CB PRO A 40 3.776 -2.989 6.566 1.00 0.00 C ATOM 560 CG PRO A 40 2.586 -3.203 5.697 1.00 0.00 C ATOM 561 CD PRO A 40 2.642 -2.128 4.648 1.00 0.00 C ATOM 0 HA PRO A 40 3.550 -0.974 7.440 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.651 -3.508 6.173 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.604 -3.370 7.573 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.608 -4.193 5.242 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.664 -3.137 6.275 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.163 -2.467 3.753 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.645 -1.817 4.338 1.00 0.00 H new ATOM 569 N SER A 41 6.102 -1.465 7.760 1.00 0.00 N ATOM 570 CA SER A 41 7.525 -1.204 7.944 1.00 0.00 C ATOM 571 C SER A 41 8.269 -2.485 8.308 1.00 0.00 C ATOM 572 O SER A 41 9.261 -2.453 9.036 1.00 0.00 O ATOM 573 CB SER A 41 7.735 -0.151 9.034 1.00 0.00 C ATOM 574 OG SER A 41 7.537 -0.705 10.324 1.00 0.00 O ATOM 0 H SER A 41 5.647 -1.906 8.559 1.00 0.00 H new ATOM 0 HA SER A 41 7.925 -0.827 7.003 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.743 0.257 8.961 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.044 0.678 8.881 1.00 0.00 H new ATOM 0 HG SER A 41 7.679 -0.012 11.003 1.00 0.00 H new ATOM 580 N TYR A 42 7.783 -3.611 7.797 1.00 0.00 N ATOM 581 CA TYR A 42 8.401 -4.904 8.067 1.00 0.00 C ATOM 582 C TYR A 42 8.822 -5.589 6.769 1.00 0.00 C ATOM 583 O TYR A 42 8.060 -6.365 6.192 1.00 0.00 O ATOM 584 CB TYR A 42 7.435 -5.803 8.841 1.00 0.00 C ATOM 585 CG TYR A 42 6.728 -5.098 9.977 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.383 -4.765 9.882 1.00 0.00 C ATOM 587 CD2 TYR A 42 7.405 -4.767 11.143 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.732 -4.121 10.917 1.00 0.00 C ATOM 589 CE2 TYR A 42 6.762 -4.123 12.183 1.00 0.00 C ATOM 590 CZ TYR A 42 5.426 -3.802 12.065 1.00 0.00 C ATOM 591 OH TYR A 42 4.782 -3.161 13.099 1.00 0.00 O ATOM 0 H TYR A 42 6.962 -3.654 7.193 1.00 0.00 H new ATOM 0 HA TYR A 42 9.292 -4.733 8.672 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.690 -6.200 8.151 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.986 -6.655 9.240 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.837 -5.014 8.984 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.451 -5.017 11.239 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.686 -3.869 10.827 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.303 -3.872 13.084 1.00 0.00 H new ATOM 0 HH TYR A 42 5.413 -3.010 13.834 1.00 0.00 H new ATOM 601 N PRO A 43 10.047 -5.310 6.291 1.00 0.00 N ATOM 602 CA PRO A 43 10.566 -5.904 5.054 1.00 0.00 C ATOM 603 C PRO A 43 10.444 -7.424 5.046 1.00 0.00 C ATOM 604 O PRO A 43 11.192 -8.120 5.731 1.00 0.00 O ATOM 605 CB PRO A 43 12.038 -5.485 5.048 1.00 0.00 C ATOM 606 CG PRO A 43 12.080 -4.238 5.860 1.00 0.00 C ATOM 607 CD PRO A 43 11.021 -4.395 6.916 1.00 0.00 C ATOM 0 HA PRO A 43 10.011 -5.570 4.177 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.672 -6.260 5.479 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.395 -5.309 4.033 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.063 -4.099 6.311 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.886 -3.362 5.240 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.430 -4.812 7.836 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.566 -3.439 7.174 1.00 0.00 H new ATOM 615 N GLY A 44 9.495 -7.932 4.266 1.00 0.00 N ATOM 616 CA GLY A 44 9.293 -9.366 4.183 1.00 0.00 C ATOM 617 C GLY A 44 10.472 -10.084 3.556 1.00 0.00 C ATOM 618 O GLY A 44 10.243 -11.012 2.752 1.00 0.00 O ATOM 619 OXT GLY A 44 11.624 -9.717 3.868 1.00 0.00 O ATOM 0 H GLY A 44 8.863 -7.376 3.690 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.120 -9.764 5.183 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.395 -9.570 3.599 1.00 0.00 H new TER 623 GLY A 44