USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=15 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 28 SER OG : rot 100:sc= -1.88 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -3.06 K(o=-4.9,f=-8.5!) 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 -14:sc= 0.85 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00631 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= 0.0323 (180deg=0.0116) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0404 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0132 USER MOD Single : A 25 THR OG1 : rot -94:sc= -0.732 USER MOD Single : A 26 SER OG : rot 62:sc= 1.23 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -1:sc= 1.1 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 -17.895 12.197 4.737 1.00 0.00 N ATOM 2 CA ALA A 1 -16.477 11.776 4.597 1.00 0.00 C ATOM 3 C ALA A 1 -15.762 12.603 3.534 1.00 0.00 C ATOM 4 O ALA A 1 -16.198 12.664 2.384 1.00 0.00 O ATOM 5 CB ALA A 1 -16.398 10.296 4.254 1.00 0.00 C ATOM 0 H1 ALA A 1 -18.358 11.619 5.467 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.934 13.199 5.013 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.386 12.069 3.829 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.978 11.945 5.551 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.353 10.001 4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.866 9.713 5.048 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.918 10.112 3.314 1.00 0.00 H new ATOM 13 N MET A 2 -14.663 13.237 3.925 1.00 0.00 N ATOM 14 CA MET A 2 -13.887 14.061 3.005 1.00 0.00 C ATOM 15 C MET A 2 -12.401 13.728 3.096 1.00 0.00 C ATOM 16 O MET A 2 -11.635 14.436 3.750 1.00 0.00 O ATOM 17 CB MET A 2 -14.108 15.545 3.306 1.00 0.00 C ATOM 18 CG MET A 2 -14.074 16.428 2.069 1.00 0.00 C ATOM 19 SD MET A 2 -15.096 17.903 2.242 1.00 0.00 S ATOM 20 CE MET A 2 -15.809 18.015 0.603 1.00 0.00 C ATOM 0 H MET A 2 -14.289 13.197 4.873 1.00 0.00 H new ATOM 0 HA MET A 2 -14.227 13.848 1.992 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.070 15.667 3.803 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.343 15.883 4.005 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.045 16.725 1.867 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.414 15.854 1.208 1.00 0.00 H new ATOM 0 HE1 MET A 2 -16.468 18.881 0.551 1.00 0.00 H new ATOM 0 HE2 MET A 2 -15.013 18.121 -0.134 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.381 17.111 0.392 1.00 0.00 H new ATOM 30 N ASP A 3 -12.002 12.645 2.437 1.00 0.00 N ATOM 31 CA ASP A 3 -10.608 12.217 2.444 1.00 0.00 C ATOM 32 C ASP A 3 -10.356 11.165 1.369 1.00 0.00 C ATOM 33 O ASP A 3 -11.093 10.185 1.261 1.00 0.00 O ATOM 34 CB ASP A 3 -10.230 11.660 3.817 1.00 0.00 C ATOM 35 CG ASP A 3 -8.755 11.830 4.125 1.00 0.00 C ATOM 36 OD1 ASP A 3 -8.120 12.715 3.514 1.00 0.00 O ATOM 37 OD2 ASP A 3 -8.236 11.080 4.978 1.00 0.00 O ATOM 0 H ASP A 3 -12.624 12.048 1.892 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.987 13.086 2.229 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -10.819 12.163 4.584 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.488 10.602 3.860 1.00 0.00 H new ATOM 42 N CYS A 4 -9.312 11.375 0.575 1.00 0.00 N ATOM 43 CA CYS A 4 -8.963 10.445 -0.492 1.00 0.00 C ATOM 44 C CYS A 4 -7.708 9.654 -0.137 1.00 0.00 C ATOM 45 O CYS A 4 -7.553 8.504 -0.546 1.00 0.00 O ATOM 46 CB CYS A 4 -8.749 11.199 -1.806 1.00 0.00 C ATOM 47 SG CYS A 4 -10.265 11.421 -2.792 1.00 0.00 S ATOM 0 H CYS A 4 -8.692 12.182 0.650 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.790 9.745 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.325 12.179 -1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.014 10.662 -2.405 1.00 0.00 H new ATOM 52 N THR A 5 -6.817 10.279 0.627 1.00 0.00 N ATOM 53 CA THR A 5 -5.573 9.636 1.040 1.00 0.00 C ATOM 54 C THR A 5 -4.754 9.200 -0.171 1.00 0.00 C ATOM 55 O THR A 5 -5.122 8.262 -0.877 1.00 0.00 O ATOM 56 CB THR A 5 -5.865 8.430 1.936 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.253 7.310 1.161 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.959 8.686 2.952 1.00 0.00 C ATOM 0 H THR A 5 -6.933 11.231 0.973 1.00 0.00 H new ATOM 0 HA THR A 5 -4.991 10.364 1.605 1.00 0.00 H new ATOM 0 HB THR A 5 -4.934 8.238 2.470 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.468 7.601 0.250 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.114 7.790 3.553 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.667 9.512 3.600 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.884 8.940 2.434 1.00 0.00 H new ATOM 66 N THR A 6 -3.641 9.887 -0.404 1.00 0.00 N ATOM 67 CA THR A 6 -2.769 9.571 -1.529 1.00 0.00 C ATOM 68 C THR A 6 -1.585 8.722 -1.078 1.00 0.00 C ATOM 69 O THR A 6 -1.151 8.805 0.071 1.00 0.00 O ATOM 70 CB THR A 6 -2.267 10.856 -2.189 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.854 11.794 -1.212 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.308 11.528 -3.059 1.00 0.00 C ATOM 0 H THR A 6 -3.321 10.666 0.171 1.00 0.00 H new ATOM 0 HA THR A 6 -3.347 9.000 -2.255 1.00 0.00 H new ATOM 0 HB THR A 6 -1.432 10.549 -2.819 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.535 12.608 -1.654 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.887 12.433 -3.497 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.612 10.847 -3.855 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.176 11.788 -2.453 1.00 0.00 H new ATOM 80 N GLY A 7 -1.067 7.906 -1.990 1.00 0.00 N ATOM 81 CA GLY A 7 0.062 7.054 -1.666 1.00 0.00 C ATOM 82 C GLY A 7 0.131 5.821 -2.548 1.00 0.00 C ATOM 83 O GLY A 7 -0.674 5.668 -3.467 1.00 0.00 O ATOM 0 H GLY A 7 -1.409 7.820 -2.947 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.985 7.624 -1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.006 6.747 -0.622 1.00 0.00 H new ATOM 87 N PRO A 8 1.090 4.915 -2.291 1.00 0.00 N ATOM 88 CA PRO A 8 1.249 3.688 -3.078 1.00 0.00 C ATOM 89 C PRO A 8 0.126 2.688 -2.826 1.00 0.00 C ATOM 90 O PRO A 8 -0.212 1.886 -3.697 1.00 0.00 O ATOM 91 CB PRO A 8 2.586 3.125 -2.591 1.00 0.00 C ATOM 92 CG PRO A 8 2.739 3.658 -1.209 1.00 0.00 C ATOM 93 CD PRO A 8 2.094 5.016 -1.214 1.00 0.00 C ATOM 0 HA PRO A 8 1.219 3.884 -4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.583 2.035 -2.597 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.408 3.445 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.260 3.001 -0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.791 3.727 -0.932 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.631 5.244 -0.254 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.820 5.805 -1.414 1.00 0.00 H new ATOM 101 N CYS A 9 -0.448 2.740 -1.629 1.00 0.00 N ATOM 102 CA CYS A 9 -1.534 1.838 -1.262 1.00 0.00 C ATOM 103 C CYS A 9 -2.891 2.491 -1.510 1.00 0.00 C ATOM 104 O CYS A 9 -3.787 2.431 -0.667 1.00 0.00 O ATOM 105 CB CYS A 9 -1.407 1.425 0.206 1.00 0.00 C ATOM 106 SG CYS A 9 -0.499 -0.133 0.464 1.00 0.00 S ATOM 0 H CYS A 9 -0.180 3.397 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.463 0.948 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.904 2.221 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.405 1.326 0.632 1.00 0.00 H new ATOM 111 N CYS A 10 -3.036 3.114 -2.674 1.00 0.00 N ATOM 112 CA CYS A 10 -4.282 3.779 -3.040 1.00 0.00 C ATOM 113 C CYS A 10 -4.189 4.366 -4.444 1.00 0.00 C ATOM 114 O CYS A 10 -3.337 5.211 -4.720 1.00 0.00 O ATOM 115 CB CYS A 10 -4.619 4.883 -2.032 1.00 0.00 C ATOM 116 SG CYS A 10 -3.174 5.806 -1.414 1.00 0.00 S ATOM 0 H CYS A 10 -2.304 3.173 -3.382 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.078 3.035 -3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.311 5.585 -2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.140 4.437 -1.184 1.00 0.00 H new ATOM 121 N ARG A 11 -5.066 3.907 -5.332 1.00 0.00 N ATOM 122 CA ARG A 11 -5.078 4.382 -6.714 1.00 0.00 C ATOM 123 C ARG A 11 -5.182 5.908 -6.773 1.00 0.00 C ATOM 124 O ARG A 11 -4.167 6.603 -6.757 1.00 0.00 O ATOM 125 CB ARG A 11 -6.221 3.730 -7.507 1.00 0.00 C ATOM 126 CG ARG A 11 -7.465 3.434 -6.680 1.00 0.00 C ATOM 127 CD ARG A 11 -7.525 1.972 -6.266 1.00 0.00 C ATOM 128 NE ARG A 11 -8.880 1.433 -6.357 1.00 0.00 N ATOM 129 CZ ARG A 11 -9.521 1.228 -7.506 1.00 0.00 C ATOM 130 NH1 ARG A 11 -8.934 1.515 -8.661 1.00 0.00 N ATOM 131 NH2 ARG A 11 -10.751 0.734 -7.499 1.00 0.00 N ATOM 0 H ARG A 11 -5.777 3.207 -5.121 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.133 4.091 -7.174 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.495 4.386 -8.333 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.860 2.800 -7.945 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.471 4.065 -5.791 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.355 3.687 -7.256 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.859 1.388 -6.901 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.162 1.869 -5.243 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.363 1.200 -5.489 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.987 1.895 -8.671 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.429 1.356 -9.538 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.206 0.511 -6.614 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.242 0.577 -8.379 1.00 0.00 H new ATOM 145 N GLN A 12 -6.406 6.426 -6.845 1.00 0.00 N ATOM 146 CA GLN A 12 -6.620 7.868 -6.909 1.00 0.00 C ATOM 147 C GLN A 12 -7.448 8.358 -5.723 1.00 0.00 C ATOM 148 O GLN A 12 -7.419 9.542 -5.386 1.00 0.00 O ATOM 149 CB GLN A 12 -7.316 8.241 -8.219 1.00 0.00 C ATOM 150 CG GLN A 12 -6.404 8.176 -9.433 1.00 0.00 C ATOM 151 CD GLN A 12 -5.488 9.380 -9.538 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.465 10.237 -8.655 1.00 0.00 O ATOM 153 NE2 GLN A 12 -4.726 9.451 -10.624 1.00 0.00 N ATOM 0 H GLN A 12 -7.261 5.870 -6.860 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.645 8.353 -6.868 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.162 7.572 -8.374 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.719 9.250 -8.132 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.802 7.269 -9.382 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.011 8.106 -10.336 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.777 8.718 -11.332 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.090 10.238 -10.750 1.00 0.00 H new ATOM 162 N CYS A 13 -8.186 7.447 -5.095 1.00 0.00 N ATOM 163 CA CYS A 13 -9.020 7.800 -3.951 1.00 0.00 C ATOM 164 C CYS A 13 -9.702 6.565 -3.370 1.00 0.00 C ATOM 165 O CYS A 13 -10.852 6.628 -2.933 1.00 0.00 O ATOM 166 CB CYS A 13 -10.072 8.832 -4.363 1.00 0.00 C ATOM 167 SG CYS A 13 -11.008 9.540 -2.969 1.00 0.00 S ATOM 0 H CYS A 13 -8.223 6.462 -5.358 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.377 8.230 -3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.580 9.640 -4.904 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.772 8.365 -5.056 1.00 0.00 H new ATOM 172 N LYS A 14 -8.990 5.442 -3.365 1.00 0.00 N ATOM 173 CA LYS A 14 -9.534 4.199 -2.835 1.00 0.00 C ATOM 174 C LYS A 14 -8.418 3.281 -2.350 1.00 0.00 C ATOM 175 O LYS A 14 -7.394 3.128 -3.015 1.00 0.00 O ATOM 176 CB LYS A 14 -10.367 3.486 -3.902 1.00 0.00 C ATOM 177 CG LYS A 14 -11.403 2.532 -3.329 1.00 0.00 C ATOM 178 CD LYS A 14 -10.887 1.103 -3.299 1.00 0.00 C ATOM 179 CE LYS A 14 -11.622 0.267 -2.263 1.00 0.00 C ATOM 180 NZ LYS A 14 -11.680 -1.170 -2.648 1.00 0.00 N ATOM 0 H LYS A 14 -8.037 5.369 -3.721 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.174 4.444 -1.987 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.872 4.232 -4.515 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.700 2.931 -4.561 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.669 2.845 -2.319 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.313 2.579 -3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.006 0.651 -4.284 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.820 1.105 -3.076 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.124 0.364 -1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.635 0.651 -2.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.189 -1.705 -1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.178 -1.266 -3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.714 -1.544 -2.741 1.00 0.00 H new ATOM 194 N LEU A 15 -8.623 2.672 -1.186 1.00 0.00 N ATOM 195 CA LEU A 15 -7.632 1.767 -0.613 1.00 0.00 C ATOM 196 C LEU A 15 -7.262 0.671 -1.607 1.00 0.00 C ATOM 197 O LEU A 15 -8.122 -0.085 -2.061 1.00 0.00 O ATOM 198 CB LEU A 15 -8.166 1.143 0.678 1.00 0.00 C ATOM 199 CG LEU A 15 -8.433 2.133 1.813 1.00 0.00 C ATOM 200 CD1 LEU A 15 -9.252 1.475 2.913 1.00 0.00 C ATOM 201 CD2 LEU A 15 -7.123 2.670 2.369 1.00 0.00 C ATOM 0 H LEU A 15 -9.465 2.788 -0.622 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.736 2.344 -0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.092 0.614 0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.451 0.398 1.027 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.006 2.970 1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.432 2.194 3.712 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.205 1.139 2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.706 0.620 3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.331 3.373 3.176 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.525 1.844 2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.573 3.179 1.577 1.00 0.00 H new ATOM 213 N LYS A 16 -5.978 0.592 -1.943 1.00 0.00 N ATOM 214 CA LYS A 16 -5.494 -0.410 -2.888 1.00 0.00 C ATOM 215 C LYS A 16 -5.999 -1.805 -2.517 1.00 0.00 C ATOM 216 O LYS A 16 -6.494 -2.020 -1.411 1.00 0.00 O ATOM 217 CB LYS A 16 -3.964 -0.401 -2.933 1.00 0.00 C ATOM 218 CG LYS A 16 -3.397 0.211 -4.204 1.00 0.00 C ATOM 219 CD LYS A 16 -1.980 -0.271 -4.470 1.00 0.00 C ATOM 220 CE LYS A 16 -1.386 0.398 -5.699 1.00 0.00 C ATOM 221 NZ LYS A 16 0.017 -0.035 -5.943 1.00 0.00 N ATOM 0 H LYS A 16 -5.254 1.209 -1.575 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.881 -0.158 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.587 0.153 -2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.600 -1.424 -2.838 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.035 -0.047 -5.049 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.403 1.298 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.354 -0.062 -3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.982 -1.352 -4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.996 0.162 -6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.415 1.480 -5.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.306 0.248 -6.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.645 0.413 -5.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.082 -1.069 -5.853 1.00 0.00 H new ATOM 235 N PRO A 17 -5.879 -2.773 -3.442 1.00 0.00 N ATOM 236 CA PRO A 17 -6.327 -4.150 -3.206 1.00 0.00 C ATOM 237 C PRO A 17 -5.503 -4.850 -2.131 1.00 0.00 C ATOM 238 O PRO A 17 -4.299 -5.050 -2.290 1.00 0.00 O ATOM 239 CB PRO A 17 -6.127 -4.832 -4.563 1.00 0.00 C ATOM 240 CG PRO A 17 -5.090 -4.016 -5.253 1.00 0.00 C ATOM 241 CD PRO A 17 -5.301 -2.602 -4.787 1.00 0.00 C ATOM 0 HA PRO A 17 -7.355 -4.186 -2.846 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.801 -5.865 -4.442 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.055 -4.856 -5.134 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.088 -4.364 -5.002 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.192 -4.090 -6.336 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.365 -2.045 -4.755 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.974 -2.056 -5.448 1.00 0.00 H new ATOM 249 N ALA A 18 -6.161 -5.222 -1.038 1.00 0.00 N ATOM 250 CA ALA A 18 -5.490 -5.901 0.063 1.00 0.00 C ATOM 251 C ALA A 18 -4.917 -7.241 -0.387 1.00 0.00 C ATOM 252 O ALA A 18 -5.644 -8.105 -0.877 1.00 0.00 O ATOM 253 CB ALA A 18 -6.452 -6.101 1.225 1.00 0.00 C ATOM 0 H ALA A 18 -7.158 -5.064 -0.892 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.663 -5.273 0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.937 -6.609 2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.811 -5.132 1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.298 -6.705 0.897 1.00 0.00 H new ATOM 259 N GLY A 19 -3.609 -7.406 -0.220 1.00 0.00 N ATOM 260 CA GLY A 19 -2.961 -8.642 -0.616 1.00 0.00 C ATOM 261 C GLY A 19 -2.069 -8.466 -1.828 1.00 0.00 C ATOM 262 O GLY A 19 -1.873 -9.400 -2.605 1.00 0.00 O ATOM 0 H GLY A 19 -2.986 -6.706 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.367 -9.020 0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.720 -9.393 -0.833 1.00 0.00 H new ATOM 266 N THR A 20 -1.528 -7.263 -1.991 1.00 0.00 N ATOM 267 CA THR A 20 -0.651 -6.963 -3.117 1.00 0.00 C ATOM 268 C THR A 20 0.716 -6.499 -2.631 1.00 0.00 C ATOM 269 O THR A 20 0.936 -6.329 -1.432 1.00 0.00 O ATOM 270 CB THR A 20 -1.282 -5.894 -4.013 1.00 0.00 C ATOM 271 OG1 THR A 20 -0.562 -5.770 -5.227 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.337 -4.524 -3.371 1.00 0.00 C ATOM 0 H THR A 20 -1.682 -6.479 -1.357 1.00 0.00 H new ATOM 0 HA THR A 20 -0.518 -7.876 -3.697 1.00 0.00 H new ATOM 0 HB THR A 20 -2.303 -6.234 -4.189 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.981 -5.084 -5.787 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.796 -3.817 -4.062 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.929 -4.574 -2.457 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.326 -4.194 -3.131 1.00 0.00 H new ATOM 280 N THR A 21 1.631 -6.296 -3.570 1.00 0.00 N ATOM 281 CA THR A 21 2.979 -5.851 -3.239 1.00 0.00 C ATOM 282 C THR A 21 3.087 -4.331 -3.327 1.00 0.00 C ATOM 283 O THR A 21 2.500 -3.707 -4.211 1.00 0.00 O ATOM 284 CB THR A 21 4.001 -6.505 -4.172 1.00 0.00 C ATOM 285 OG1 THR A 21 3.363 -7.380 -5.086 1.00 0.00 O ATOM 286 CG2 THR A 21 5.056 -7.301 -3.436 1.00 0.00 C ATOM 0 H THR A 21 1.465 -6.432 -4.567 1.00 0.00 H new ATOM 0 HA THR A 21 3.193 -6.153 -2.214 1.00 0.00 H new ATOM 0 HB THR A 21 4.486 -5.679 -4.692 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.034 -7.786 -5.674 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.749 -7.738 -4.155 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.602 -6.643 -2.759 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.578 -8.096 -2.863 1.00 0.00 H new ATOM 294 N CYS A 22 3.841 -3.742 -2.404 1.00 0.00 N ATOM 295 CA CYS A 22 4.027 -2.296 -2.377 1.00 0.00 C ATOM 296 C CYS A 22 5.317 -1.901 -3.087 1.00 0.00 C ATOM 297 O CYS A 22 5.288 -1.322 -4.173 1.00 0.00 O ATOM 298 CB CYS A 22 4.049 -1.791 -0.933 1.00 0.00 C ATOM 299 SG CYS A 22 4.272 0.011 -0.778 1.00 0.00 S ATOM 0 H CYS A 22 4.333 -4.244 -1.665 1.00 0.00 H new ATOM 0 HA CYS A 22 3.190 -1.836 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.116 -2.074 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.854 -2.293 -0.396 1.00 0.00 H new ATOM 304 N TRP A 23 6.449 -2.218 -2.467 1.00 0.00 N ATOM 305 CA TRP A 23 7.751 -1.897 -3.039 1.00 0.00 C ATOM 306 C TRP A 23 8.632 -3.139 -3.117 1.00 0.00 C ATOM 307 O TRP A 23 9.373 -3.447 -2.183 1.00 0.00 O ATOM 308 CB TRP A 23 8.445 -0.817 -2.207 1.00 0.00 C ATOM 309 CG TRP A 23 9.757 -0.376 -2.781 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.006 -0.012 -4.073 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.002 -0.255 -2.082 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.329 0.329 -4.220 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.961 0.188 -3.012 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.398 -0.477 -0.760 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.290 0.413 -2.662 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.717 -0.254 -0.414 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.649 0.187 -1.362 1.00 0.00 C ATOM 0 H TRP A 23 6.491 -2.697 -1.568 1.00 0.00 H new ATOM 0 HA TRP A 23 7.593 -1.521 -4.050 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.785 0.046 -2.123 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.607 -1.194 -1.197 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.271 0.005 -4.864 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.769 0.637 -5.087 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.686 -0.817 -0.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.011 0.754 -3.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.035 -0.423 0.604 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.673 0.352 -1.060 1.00 0.00 H new ATOM 328 N ARG A 24 8.546 -3.850 -4.237 1.00 0.00 N ATOM 329 CA ARG A 24 9.336 -5.060 -4.437 1.00 0.00 C ATOM 330 C ARG A 24 10.769 -4.716 -4.829 1.00 0.00 C ATOM 331 O ARG A 24 11.008 -4.095 -5.865 1.00 0.00 O ATOM 332 CB ARG A 24 8.697 -5.938 -5.514 1.00 0.00 C ATOM 333 CG ARG A 24 7.605 -6.853 -4.983 1.00 0.00 C ATOM 334 CD ARG A 24 7.598 -8.190 -5.706 1.00 0.00 C ATOM 335 NE ARG A 24 7.311 -9.301 -4.801 1.00 0.00 N ATOM 336 CZ ARG A 24 7.270 -10.576 -5.181 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.497 -10.906 -6.446 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.002 -11.523 -4.293 1.00 0.00 N ATOM 0 H ARG A 24 7.938 -3.609 -5.019 1.00 0.00 H new ATOM 0 HA ARG A 24 9.358 -5.609 -3.496 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.278 -5.299 -6.291 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.471 -6.545 -5.984 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.753 -7.016 -3.915 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.635 -6.370 -5.100 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.853 -8.168 -6.501 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.566 -8.350 -6.181 1.00 0.00 H new ATOM 0 HE ARG A 24 7.131 -9.087 -3.820 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.704 -10.181 -7.133 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.464 -11.885 -6.732 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.827 -11.274 -3.319 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.970 -12.500 -4.583 1.00 0.00 H new ATOM 352 N THR A 25 11.719 -5.124 -3.995 1.00 0.00 N ATOM 353 CA THR A 25 13.130 -4.861 -4.254 1.00 0.00 C ATOM 354 C THR A 25 13.875 -6.153 -4.570 1.00 0.00 C ATOM 355 O THR A 25 14.187 -6.437 -5.726 1.00 0.00 O ATOM 356 CB THR A 25 13.770 -4.168 -3.050 1.00 0.00 C ATOM 357 OG1 THR A 25 13.158 -4.590 -1.845 1.00 0.00 O ATOM 358 CG2 THR A 25 13.677 -2.659 -3.109 1.00 0.00 C ATOM 0 H THR A 25 11.538 -5.639 -3.133 1.00 0.00 H new ATOM 0 HA THR A 25 13.199 -4.203 -5.121 1.00 0.00 H new ATOM 0 HB THR A 25 14.822 -4.452 -3.079 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.446 -3.962 -1.602 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.150 -2.230 -2.225 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.185 -2.298 -4.003 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.629 -2.360 -3.141 1.00 0.00 H new ATOM 366 N SER A 26 14.154 -6.931 -3.532 1.00 0.00 N ATOM 367 CA SER A 26 14.862 -8.196 -3.691 1.00 0.00 C ATOM 368 C SER A 26 14.998 -8.915 -2.354 1.00 0.00 C ATOM 369 O SER A 26 14.866 -10.137 -2.277 1.00 0.00 O ATOM 370 CB SER A 26 16.246 -7.959 -4.299 1.00 0.00 C ATOM 371 OG SER A 26 16.185 -7.942 -5.715 1.00 0.00 O ATOM 0 H SER A 26 13.901 -6.708 -2.569 1.00 0.00 H new ATOM 0 HA SER A 26 14.281 -8.826 -4.365 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.648 -7.012 -3.938 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.930 -8.742 -3.971 1.00 0.00 H new ATOM 0 HG SER A 26 15.614 -7.201 -6.009 1.00 0.00 H new ATOM 377 N VAL A 27 15.264 -8.148 -1.303 1.00 0.00 N ATOM 378 CA VAL A 27 15.419 -8.708 0.034 1.00 0.00 C ATOM 379 C VAL A 27 14.280 -8.271 0.950 1.00 0.00 C ATOM 380 O VAL A 27 13.870 -9.011 1.844 1.00 0.00 O ATOM 381 CB VAL A 27 16.765 -8.293 0.663 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.838 -6.782 0.827 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.973 -8.995 1.997 1.00 0.00 C ATOM 0 H VAL A 27 15.377 -7.135 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 27 15.396 -9.793 -0.071 1.00 0.00 H new ATOM 0 HB VAL A 27 17.567 -8.599 -0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.795 -6.510 1.272 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.743 -6.305 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.028 -6.447 1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.928 -8.689 2.424 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.167 -8.726 2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.973 -10.074 1.844 1.00 0.00 H new ATOM 393 N SER A 28 13.773 -7.064 0.721 1.00 0.00 N ATOM 394 CA SER A 28 12.681 -6.528 1.526 1.00 0.00 C ATOM 395 C SER A 28 11.341 -7.100 1.078 1.00 0.00 C ATOM 396 O SER A 28 10.799 -8.008 1.709 1.00 0.00 O ATOM 397 CB SER A 28 12.656 -5.000 1.437 1.00 0.00 C ATOM 398 OG SER A 28 11.472 -4.475 2.013 1.00 0.00 O ATOM 0 H SER A 28 14.101 -6.439 -0.015 1.00 0.00 H new ATOM 0 HA SER A 28 12.849 -6.821 2.562 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.526 -4.588 1.948 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.724 -4.692 0.394 1.00 0.00 H new ATOM 0 HG SER A 28 11.663 -4.155 2.919 1.00 0.00 H new ATOM 404 N SER A 29 10.812 -6.563 -0.015 1.00 0.00 N ATOM 405 CA SER A 29 9.535 -7.018 -0.551 1.00 0.00 C ATOM 406 C SER A 29 8.417 -6.825 0.469 1.00 0.00 C ATOM 407 O SER A 29 8.269 -7.618 1.399 1.00 0.00 O ATOM 408 CB SER A 29 9.623 -8.490 -0.957 1.00 0.00 C ATOM 409 OG SER A 29 10.405 -8.651 -2.128 1.00 0.00 O ATOM 0 H SER A 29 11.248 -5.811 -0.548 1.00 0.00 H new ATOM 0 HA SER A 29 9.305 -6.419 -1.432 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.058 -9.069 -0.143 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.621 -8.884 -1.128 1.00 0.00 H new ATOM 0 HG SER A 29 10.447 -9.601 -2.365 1.00 0.00 H new ATOM 415 N HIS A 30 7.634 -5.767 0.289 1.00 0.00 N ATOM 416 CA HIS A 30 6.529 -5.471 1.194 1.00 0.00 C ATOM 417 C HIS A 30 5.192 -5.837 0.559 1.00 0.00 C ATOM 418 O HIS A 30 5.144 -6.352 -0.558 1.00 0.00 O ATOM 419 CB HIS A 30 6.538 -3.989 1.573 1.00 0.00 C ATOM 420 CG HIS A 30 7.726 -3.588 2.392 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.867 -2.335 2.950 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.833 -4.282 2.746 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.009 -2.275 3.612 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.613 -3.444 3.503 1.00 0.00 N ATOM 0 H HIS A 30 7.744 -5.100 -0.475 1.00 0.00 H new ATOM 0 HA HIS A 30 6.658 -6.071 2.095 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.515 -3.389 0.663 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.629 -3.759 2.129 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.194 -1.573 2.865 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.060 -5.304 2.482 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.384 -1.417 4.150 1.00 0.00 H new ATOM 433 N TYR A 31 4.107 -5.567 1.278 1.00 0.00 N ATOM 434 CA TYR A 31 2.768 -5.868 0.785 1.00 0.00 C ATOM 435 C TYR A 31 1.762 -4.833 1.276 1.00 0.00 C ATOM 436 O TYR A 31 2.018 -4.112 2.240 1.00 0.00 O ATOM 437 CB TYR A 31 2.339 -7.266 1.233 1.00 0.00 C ATOM 438 CG TYR A 31 2.978 -8.381 0.437 1.00 0.00 C ATOM 439 CD1 TYR A 31 4.275 -8.799 0.707 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.284 -9.016 -0.585 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.862 -9.818 -0.019 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.864 -10.036 -1.316 1.00 0.00 C ATOM 443 CZ TYR A 31 4.153 -10.433 -1.029 1.00 0.00 C ATOM 444 OH TYR A 31 4.734 -11.448 -1.754 1.00 0.00 O ATOM 0 H TYR A 31 4.129 -5.140 2.204 1.00 0.00 H new ATOM 0 HA TYR A 31 2.793 -5.835 -0.304 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.590 -7.393 2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.255 -7.348 1.151 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.834 -8.320 1.497 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.274 -8.708 -0.812 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.871 -10.131 0.204 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.311 -10.519 -2.108 1.00 0.00 H new ATOM 0 HH TYR A 31 4.100 -11.774 -2.426 1.00 0.00 H new ATOM 454 N CYS A 32 0.616 -4.763 0.605 1.00 0.00 N ATOM 455 CA CYS A 32 -0.429 -3.816 0.973 1.00 0.00 C ATOM 456 C CYS A 32 -1.604 -4.532 1.629 1.00 0.00 C ATOM 457 O CYS A 32 -2.148 -5.488 1.077 1.00 0.00 O ATOM 458 CB CYS A 32 -0.907 -3.050 -0.261 1.00 0.00 C ATOM 459 SG CYS A 32 -1.894 -1.567 0.121 1.00 0.00 S ATOM 0 H CYS A 32 0.388 -5.351 -0.196 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.011 -3.110 1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.039 -2.754 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.502 -3.719 -0.883 1.00 0.00 H new ATOM 464 N THR A 33 -1.993 -4.062 2.810 1.00 0.00 N ATOM 465 CA THR A 33 -3.106 -4.657 3.541 1.00 0.00 C ATOM 466 C THR A 33 -4.442 -4.050 3.110 1.00 0.00 C ATOM 467 O THR A 33 -5.484 -4.352 3.692 1.00 0.00 O ATOM 468 CB THR A 33 -2.912 -4.468 5.046 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.080 -4.847 5.753 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.583 -3.043 5.433 1.00 0.00 C ATOM 0 H THR A 33 -1.554 -3.271 3.281 1.00 0.00 H new ATOM 0 HA THR A 33 -3.125 -5.722 3.310 1.00 0.00 H new ATOM 0 HB THR A 33 -2.066 -5.103 5.310 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.767 -5.139 5.118 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.458 -2.979 6.514 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.659 -2.737 4.942 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.394 -2.385 5.122 1.00 0.00 H new ATOM 478 N GLY A 34 -4.408 -3.194 2.091 1.00 0.00 N ATOM 479 CA GLY A 34 -5.625 -2.565 1.608 1.00 0.00 C ATOM 480 C GLY A 34 -6.405 -1.877 2.713 1.00 0.00 C ATOM 481 O GLY A 34 -7.636 -1.879 2.707 1.00 0.00 O ATOM 0 H GLY A 34 -3.560 -2.925 1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.372 -1.835 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.257 -3.318 1.137 1.00 0.00 H new ATOM 485 N ARG A 35 -5.687 -1.287 3.664 1.00 0.00 N ATOM 486 CA ARG A 35 -6.321 -0.594 4.780 1.00 0.00 C ATOM 487 C ARG A 35 -6.016 0.900 4.741 1.00 0.00 C ATOM 488 O ARG A 35 -6.872 1.727 5.054 1.00 0.00 O ATOM 489 CB ARG A 35 -5.850 -1.187 6.109 1.00 0.00 C ATOM 490 CG ARG A 35 -6.806 -0.930 7.263 1.00 0.00 C ATOM 491 CD ARG A 35 -6.381 0.281 8.079 1.00 0.00 C ATOM 492 NE ARG A 35 -5.486 -0.084 9.174 1.00 0.00 N ATOM 493 CZ ARG A 35 -5.231 0.704 10.217 1.00 0.00 C ATOM 494 NH1 ARG A 35 -5.801 1.899 10.309 1.00 0.00 N ATOM 495 NH2 ARG A 35 -4.405 0.295 11.170 1.00 0.00 N ATOM 0 H ARG A 35 -4.667 -1.275 3.684 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.399 -0.727 4.691 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.717 -2.262 5.991 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.874 -0.771 6.357 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.813 -0.774 6.875 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.845 -1.809 7.907 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.883 1.000 7.428 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.265 0.775 8.483 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.030 -0.996 9.138 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.438 2.218 9.579 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.602 2.499 11.110 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.965 -0.623 11.104 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.209 0.898 11.969 1.00 0.00 H new ATOM 509 N SER A 36 -4.791 1.237 4.354 1.00 0.00 N ATOM 510 CA SER A 36 -4.371 2.631 4.274 1.00 0.00 C ATOM 511 C SER A 36 -3.269 2.809 3.235 1.00 0.00 C ATOM 512 O SER A 36 -2.675 1.835 2.773 1.00 0.00 O ATOM 513 CB SER A 36 -3.885 3.119 5.639 1.00 0.00 C ATOM 514 OG SER A 36 -4.259 4.467 5.863 1.00 0.00 O ATOM 0 H SER A 36 -4.071 0.564 4.091 1.00 0.00 H new ATOM 0 HA SER A 36 -5.232 3.226 3.969 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.302 2.488 6.424 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.801 3.025 5.697 1.00 0.00 H new ATOM 0 HG SER A 36 -3.938 4.754 6.743 1.00 0.00 H new ATOM 520 N CYS A 37 -2.999 4.059 2.873 1.00 0.00 N ATOM 521 CA CYS A 37 -1.966 4.364 1.890 1.00 0.00 C ATOM 522 C CYS A 37 -0.576 4.122 2.468 1.00 0.00 C ATOM 523 O CYS A 37 0.357 3.777 1.743 1.00 0.00 O ATOM 524 CB CYS A 37 -2.090 5.816 1.422 1.00 0.00 C ATOM 525 SG CYS A 37 -3.635 6.180 0.528 1.00 0.00 S ATOM 0 H CYS A 37 -3.481 4.877 3.246 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.106 3.701 1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.021 6.473 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.245 6.052 0.776 1.00 0.00 H new ATOM 530 N GLU A 38 -0.446 4.304 3.777 1.00 0.00 N ATOM 531 CA GLU A 38 0.831 4.105 4.454 1.00 0.00 C ATOM 532 C GLU A 38 1.284 2.653 4.345 1.00 0.00 C ATOM 533 O GLU A 38 0.775 1.779 5.046 1.00 0.00 O ATOM 534 CB GLU A 38 0.721 4.508 5.925 1.00 0.00 C ATOM 535 CG GLU A 38 0.955 5.990 6.169 1.00 0.00 C ATOM 536 CD GLU A 38 1.779 6.253 7.415 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.690 7.105 7.355 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.513 5.607 8.450 1.00 0.00 O ATOM 0 H GLU A 38 -1.209 4.589 4.391 1.00 0.00 H new ATOM 0 HA GLU A 38 1.574 4.736 3.967 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.269 4.240 6.294 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.444 3.934 6.505 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.461 6.421 5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.006 6.496 6.260 1.00 0.00 H new ATOM 545 N CYS A 39 2.245 2.403 3.460 1.00 0.00 N ATOM 546 CA CYS A 39 2.767 1.056 3.260 1.00 0.00 C ATOM 547 C CYS A 39 3.549 0.587 4.485 1.00 0.00 C ATOM 548 O CYS A 39 4.066 1.401 5.250 1.00 0.00 O ATOM 549 CB CYS A 39 3.663 1.013 2.021 1.00 0.00 C ATOM 550 SG CYS A 39 2.786 0.577 0.484 1.00 0.00 S ATOM 0 H CYS A 39 2.677 3.115 2.871 1.00 0.00 H new ATOM 0 HA CYS A 39 1.922 0.384 3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.135 1.987 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.462 0.291 2.188 1.00 0.00 H new ATOM 555 N PRO A 40 3.646 -0.738 4.686 1.00 0.00 N ATOM 556 CA PRO A 40 4.370 -1.312 5.825 1.00 0.00 C ATOM 557 C PRO A 40 5.878 -1.118 5.710 1.00 0.00 C ATOM 558 O PRO A 40 6.400 -0.868 4.623 1.00 0.00 O ATOM 559 CB PRO A 40 4.015 -2.799 5.760 1.00 0.00 C ATOM 560 CG PRO A 40 3.686 -3.048 4.329 1.00 0.00 C ATOM 561 CD PRO A 40 3.059 -1.779 3.822 1.00 0.00 C ATOM 0 HA PRO A 40 4.093 -0.836 6.765 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.849 -3.420 6.088 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.170 -3.033 6.407 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.582 -3.295 3.760 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.001 -3.890 4.227 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.292 -1.608 2.771 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.973 -1.806 3.907 1.00 0.00 H new ATOM 569 N SER A 41 6.572 -1.236 6.836 1.00 0.00 N ATOM 570 CA SER A 41 8.021 -1.074 6.861 1.00 0.00 C ATOM 571 C SER A 41 8.685 -2.226 7.609 1.00 0.00 C ATOM 572 O SER A 41 9.713 -2.045 8.262 1.00 0.00 O ATOM 573 CB SER A 41 8.395 0.257 7.516 1.00 0.00 C ATOM 574 OG SER A 41 8.260 1.332 6.602 1.00 0.00 O ATOM 0 H SER A 41 6.155 -1.443 7.743 1.00 0.00 H new ATOM 0 HA SER A 41 8.380 -1.078 5.832 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.758 0.431 8.383 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.422 0.211 7.879 1.00 0.00 H new ATOM 0 HG SER A 41 8.503 2.171 7.046 1.00 0.00 H new ATOM 580 N TYR A 42 8.091 -3.410 7.509 1.00 0.00 N ATOM 581 CA TYR A 42 8.625 -4.592 8.175 1.00 0.00 C ATOM 582 C TYR A 42 8.557 -5.811 7.259 1.00 0.00 C ATOM 583 O TYR A 42 7.728 -5.871 6.351 1.00 0.00 O ATOM 584 CB TYR A 42 7.852 -4.867 9.467 1.00 0.00 C ATOM 585 CG TYR A 42 6.359 -4.996 9.265 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.557 -3.870 9.135 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.753 -6.245 9.204 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.192 -3.984 8.950 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.389 -6.367 9.019 1.00 0.00 C ATOM 590 CZ TYR A 42 3.613 -5.234 8.893 1.00 0.00 C ATOM 591 OH TYR A 42 2.254 -5.352 8.708 1.00 0.00 O ATOM 0 H TYR A 42 7.239 -3.577 6.973 1.00 0.00 H new ATOM 0 HA TYR A 42 9.670 -4.401 8.418 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.230 -5.785 9.918 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.046 -4.061 10.175 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.007 -2.889 9.179 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.358 -7.134 9.303 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.582 -3.098 8.851 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.933 -7.345 8.973 1.00 0.00 H new ATOM 0 HH TYR A 42 2.007 -6.300 8.690 1.00 0.00 H new ATOM 601 N PRO A 43 9.434 -6.805 7.486 1.00 0.00 N ATOM 602 CA PRO A 43 9.470 -8.027 6.676 1.00 0.00 C ATOM 603 C PRO A 43 8.256 -8.917 6.918 1.00 0.00 C ATOM 604 O PRO A 43 8.127 -9.535 7.974 1.00 0.00 O ATOM 605 CB PRO A 43 10.748 -8.726 7.144 1.00 0.00 C ATOM 606 CG PRO A 43 10.965 -8.230 8.531 1.00 0.00 C ATOM 607 CD PRO A 43 10.457 -6.815 8.549 1.00 0.00 C ATOM 0 HA PRO A 43 9.455 -7.809 5.608 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.636 -9.810 7.124 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.592 -8.481 6.499 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.430 -8.846 9.254 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.021 -8.269 8.799 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.032 -6.553 9.518 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.254 -6.099 8.346 1.00 0.00 H new ATOM 615 N GLY A 44 7.368 -8.978 5.931 1.00 0.00 N ATOM 616 CA GLY A 44 6.176 -9.795 6.056 1.00 0.00 C ATOM 617 C GLY A 44 6.475 -11.278 5.951 1.00 0.00 C ATOM 618 O GLY A 44 7.476 -11.636 5.295 1.00 0.00 O ATOM 619 OXT GLY A 44 5.709 -12.080 6.525 1.00 0.00 O ATOM 0 H GLY A 44 7.453 -8.476 5.047 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.698 -9.591 7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.464 -9.515 5.279 1.00 0.00 H new TER 623 GLY A 44