USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=17 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl -150:sc= -0.436 (180deg=-1.77!) USER MOD Single : A 5 THR OG1 : rot 133:sc= 1.34 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.33 K(o=-1.3,f=-2.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 145:sc= -0.0874 (180deg=-1.63!) USER MOD Single : A 20 THR OG1 : rot -130:sc= -1.05 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= -0.168 (180deg=-0.212) USER MOD Single : A 25 THR OG1 : rot 64:sc= 1.03 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -140:sc= -1.41 USER MOD Single : A 30 HIS : no HE2:sc= -0.654 K(o=-0.65,f=-2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -62:sc= 1.14 USER MOD Single : A 36 SER OG : rot -3:sc= 1.04 USER MOD Single : A 41 SER OG : rot 60:sc= 0.497 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.143 14.868 4.889 1.00 0.00 N ATOM 2 CA ALA A 1 16.571 13.533 4.396 1.00 0.00 C ATOM 3 C ALA A 1 15.868 13.182 3.089 1.00 0.00 C ATOM 4 O ALA A 1 16.508 12.777 2.119 1.00 0.00 O ATOM 5 CB ALA A 1 16.292 12.469 5.447 1.00 0.00 C ATOM 0 H1 ALA A 1 16.635 15.084 5.779 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.377 15.592 4.180 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.116 14.864 5.054 1.00 0.00 H new ATOM 0 HA ALA A 1 17.644 13.569 4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.610 11.496 5.073 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.841 12.705 6.358 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.224 12.443 5.664 1.00 0.00 H new ATOM 13 N MET A 2 14.549 13.339 3.072 1.00 0.00 N ATOM 14 CA MET A 2 13.759 13.038 1.884 1.00 0.00 C ATOM 15 C MET A 2 13.902 11.571 1.492 1.00 0.00 C ATOM 16 O MET A 2 14.960 11.142 1.032 1.00 0.00 O ATOM 17 CB MET A 2 14.189 13.933 0.720 1.00 0.00 C ATOM 18 CG MET A 2 13.199 13.950 -0.433 1.00 0.00 C ATOM 19 SD MET A 2 13.347 15.428 -1.455 1.00 0.00 S ATOM 20 CE MET A 2 13.099 16.712 -0.231 1.00 0.00 C ATOM 0 H MET A 2 14.004 13.673 3.867 1.00 0.00 H new ATOM 0 HA MET A 2 12.712 13.233 2.116 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.325 14.951 1.086 1.00 0.00 H new ATOM 0 HB3 MET A 2 15.157 13.595 0.351 1.00 0.00 H new ATOM 0 HG2 MET A 2 13.355 13.067 -1.053 1.00 0.00 H new ATOM 0 HG3 MET A 2 12.185 13.887 -0.037 1.00 0.00 H new ATOM 0 HE1 MET A 2 12.641 17.581 -0.703 1.00 0.00 H new ATOM 0 HE2 MET A 2 12.445 16.341 0.558 1.00 0.00 H new ATOM 0 HE3 MET A 2 14.060 16.996 0.198 1.00 0.00 H new ATOM 30 N ASP A 3 12.831 10.807 1.677 1.00 0.00 N ATOM 31 CA ASP A 3 12.837 9.388 1.343 1.00 0.00 C ATOM 32 C ASP A 3 11.536 8.984 0.657 1.00 0.00 C ATOM 33 O ASP A 3 10.462 9.476 1.003 1.00 0.00 O ATOM 34 CB ASP A 3 13.046 8.546 2.603 1.00 0.00 C ATOM 35 CG ASP A 3 13.718 7.220 2.309 1.00 0.00 C ATOM 36 OD1 ASP A 3 14.466 6.727 3.179 1.00 0.00 O ATOM 37 OD2 ASP A 3 13.495 6.673 1.208 1.00 0.00 O ATOM 0 H ASP A 3 11.947 11.147 2.057 1.00 0.00 H new ATOM 0 HA ASP A 3 13.661 9.207 0.653 1.00 0.00 H new ATOM 0 HB2 ASP A 3 13.652 9.107 3.315 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.082 8.364 3.079 1.00 0.00 H new ATOM 42 N CYS A 4 11.640 8.085 -0.316 1.00 0.00 N ATOM 43 CA CYS A 4 10.471 7.615 -1.050 1.00 0.00 C ATOM 44 C CYS A 4 10.446 6.091 -1.115 1.00 0.00 C ATOM 45 O CYS A 4 11.489 5.448 -1.231 1.00 0.00 O ATOM 46 CB CYS A 4 10.462 8.199 -2.464 1.00 0.00 C ATOM 47 SG CYS A 4 9.453 9.705 -2.640 1.00 0.00 S ATOM 0 H CYS A 4 12.521 7.667 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 4 9.580 7.952 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.487 8.425 -2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.091 7.443 -3.156 1.00 0.00 H new ATOM 52 N THR A 5 9.249 5.520 -1.040 1.00 0.00 N ATOM 53 CA THR A 5 9.088 4.071 -1.090 1.00 0.00 C ATOM 54 C THR A 5 8.591 3.627 -2.462 1.00 0.00 C ATOM 55 O THR A 5 8.061 4.429 -3.231 1.00 0.00 O ATOM 56 CB THR A 5 8.114 3.607 -0.006 1.00 0.00 C ATOM 57 OG1 THR A 5 7.163 4.618 0.280 1.00 0.00 O ATOM 58 CG2 THR A 5 8.796 3.237 1.293 1.00 0.00 C ATOM 0 H THR A 5 8.376 6.038 -0.944 1.00 0.00 H new ATOM 0 HA THR A 5 10.062 3.615 -0.911 1.00 0.00 H new ATOM 0 HB THR A 5 7.634 2.716 -0.411 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.265 4.226 0.303 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.048 2.917 2.018 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.500 2.424 1.115 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.332 4.103 1.682 1.00 0.00 H new ATOM 66 N THR A 6 8.766 2.344 -2.762 1.00 0.00 N ATOM 67 CA THR A 6 8.335 1.792 -4.041 1.00 0.00 C ATOM 68 C THR A 6 7.402 0.603 -3.835 1.00 0.00 C ATOM 69 O THR A 6 7.626 -0.229 -2.955 1.00 0.00 O ATOM 70 CB THR A 6 9.547 1.366 -4.871 1.00 0.00 C ATOM 71 OG1 THR A 6 10.665 2.187 -4.583 1.00 0.00 O ATOM 72 CG2 THR A 6 9.303 1.429 -6.363 1.00 0.00 C ATOM 0 H THR A 6 9.203 1.667 -2.137 1.00 0.00 H new ATOM 0 HA THR A 6 7.790 2.569 -4.578 1.00 0.00 H new ATOM 0 HB THR A 6 9.737 0.329 -4.594 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.431 1.898 -5.122 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.202 1.114 -6.892 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.477 0.767 -6.625 1.00 0.00 H new ATOM 0 HG23 THR A 6 9.053 2.451 -6.648 1.00 0.00 H new ATOM 80 N GLY A 7 6.356 0.528 -4.652 1.00 0.00 N ATOM 81 CA GLY A 7 5.406 -0.562 -4.542 1.00 0.00 C ATOM 82 C GLY A 7 3.999 -0.149 -4.934 1.00 0.00 C ATOM 83 O GLY A 7 3.775 0.996 -5.327 1.00 0.00 O ATOM 0 H GLY A 7 6.150 1.203 -5.388 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.729 -1.387 -5.177 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.400 -0.932 -3.517 1.00 0.00 H new ATOM 87 N PRO A 8 3.022 -1.066 -4.835 1.00 0.00 N ATOM 88 CA PRO A 8 1.628 -0.776 -5.185 1.00 0.00 C ATOM 89 C PRO A 8 0.970 0.180 -4.196 1.00 0.00 C ATOM 90 O PRO A 8 0.077 0.946 -4.558 1.00 0.00 O ATOM 91 CB PRO A 8 0.954 -2.148 -5.133 1.00 0.00 C ATOM 92 CG PRO A 8 1.789 -2.945 -4.192 1.00 0.00 C ATOM 93 CD PRO A 8 3.200 -2.456 -4.375 1.00 0.00 C ATOM 0 HA PRO A 8 1.545 -0.284 -6.154 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.075 -2.071 -4.781 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.919 -2.610 -6.120 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.458 -2.806 -3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.714 -4.010 -4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.765 -2.502 -3.444 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.741 -3.055 -5.107 1.00 0.00 H new ATOM 101 N CYS A 9 1.417 0.129 -2.945 1.00 0.00 N ATOM 102 CA CYS A 9 0.871 0.990 -1.903 1.00 0.00 C ATOM 103 C CYS A 9 1.322 2.434 -2.098 1.00 0.00 C ATOM 104 O CYS A 9 0.609 3.371 -1.738 1.00 0.00 O ATOM 105 CB CYS A 9 1.302 0.490 -0.522 1.00 0.00 C ATOM 106 SG CYS A 9 0.669 1.492 0.863 1.00 0.00 S ATOM 0 H CYS A 9 2.156 -0.499 -2.629 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.216 0.956 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.962 -0.538 -0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.391 0.474 -0.477 1.00 0.00 H new ATOM 111 N CYS A 10 2.510 2.607 -2.668 1.00 0.00 N ATOM 112 CA CYS A 10 3.056 3.938 -2.909 1.00 0.00 C ATOM 113 C CYS A 10 2.869 4.348 -4.365 1.00 0.00 C ATOM 114 O CYS A 10 2.787 3.500 -5.254 1.00 0.00 O ATOM 115 CB CYS A 10 4.541 3.977 -2.543 1.00 0.00 C ATOM 116 SG CYS A 10 4.940 3.172 -0.958 1.00 0.00 S ATOM 0 H CYS A 10 3.113 1.842 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 10 2.515 4.644 -2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.112 3.495 -3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.867 5.016 -2.502 1.00 0.00 H new ATOM 121 N ARG A 11 2.803 5.654 -4.603 1.00 0.00 N ATOM 122 CA ARG A 11 2.627 6.178 -5.952 1.00 0.00 C ATOM 123 C ARG A 11 3.977 6.435 -6.614 1.00 0.00 C ATOM 124 O ARG A 11 4.230 7.523 -7.133 1.00 0.00 O ATOM 125 CB ARG A 11 1.805 7.468 -5.917 1.00 0.00 C ATOM 126 CG ARG A 11 1.452 8.002 -7.295 1.00 0.00 C ATOM 127 CD ARG A 11 0.055 7.577 -7.717 1.00 0.00 C ATOM 128 NE ARG A 11 -0.964 8.523 -7.270 1.00 0.00 N ATOM 129 CZ ARG A 11 -2.271 8.276 -7.306 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.722 7.115 -7.767 1.00 0.00 N ATOM 131 NH2 ARG A 11 -3.131 9.191 -6.879 1.00 0.00 N ATOM 0 H ARG A 11 2.869 6.369 -3.878 1.00 0.00 H new ATOM 0 HA ARG A 11 2.091 5.433 -6.540 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.886 7.288 -5.360 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.363 8.230 -5.373 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.517 9.090 -7.292 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.179 7.641 -8.023 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.016 7.488 -8.803 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.162 6.590 -7.308 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.656 9.426 -6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.065 6.407 -8.096 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.725 6.931 -7.792 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.791 10.084 -6.523 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.133 9.002 -6.907 1.00 0.00 H new ATOM 145 N GLN A 12 4.842 5.424 -6.594 1.00 0.00 N ATOM 146 CA GLN A 12 6.171 5.535 -7.192 1.00 0.00 C ATOM 147 C GLN A 12 7.085 6.436 -6.363 1.00 0.00 C ATOM 148 O GLN A 12 8.192 6.766 -6.788 1.00 0.00 O ATOM 149 CB GLN A 12 6.070 6.076 -8.619 1.00 0.00 C ATOM 150 CG GLN A 12 7.086 5.472 -9.574 1.00 0.00 C ATOM 151 CD GLN A 12 8.446 6.135 -9.472 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.547 7.356 -9.354 1.00 0.00 O ATOM 153 NE2 GLN A 12 9.502 5.330 -9.519 1.00 0.00 N ATOM 0 H GLN A 12 4.647 4.517 -6.170 1.00 0.00 H new ATOM 0 HA GLN A 12 6.605 4.536 -7.214 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.067 5.885 -9.001 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.202 7.158 -8.598 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.188 4.407 -9.365 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.717 5.562 -10.596 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.372 4.323 -9.618 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.443 5.719 -9.456 1.00 0.00 H new ATOM 162 N CYS A 13 6.621 6.833 -5.181 1.00 0.00 N ATOM 163 CA CYS A 13 7.406 7.695 -4.304 1.00 0.00 C ATOM 164 C CYS A 13 6.770 7.792 -2.921 1.00 0.00 C ATOM 165 O CYS A 13 7.364 7.380 -1.924 1.00 0.00 O ATOM 166 CB CYS A 13 7.542 9.090 -4.915 1.00 0.00 C ATOM 167 SG CYS A 13 9.168 9.866 -4.644 1.00 0.00 S ATOM 0 H CYS A 13 5.708 6.572 -4.810 1.00 0.00 H new ATOM 0 HA CYS A 13 8.397 7.254 -4.196 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.357 9.025 -5.987 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.769 9.735 -4.497 1.00 0.00 H new ATOM 172 N LYS A 14 5.561 8.342 -2.867 1.00 0.00 N ATOM 173 CA LYS A 14 4.847 8.496 -1.605 1.00 0.00 C ATOM 174 C LYS A 14 3.953 7.290 -1.334 1.00 0.00 C ATOM 175 O LYS A 14 3.398 6.696 -2.258 1.00 0.00 O ATOM 176 CB LYS A 14 4.007 9.774 -1.623 1.00 0.00 C ATOM 177 CG LYS A 14 3.946 10.481 -0.279 1.00 0.00 C ATOM 178 CD LYS A 14 3.634 11.960 -0.442 1.00 0.00 C ATOM 179 CE LYS A 14 2.898 12.510 0.769 1.00 0.00 C ATOM 180 NZ LYS A 14 2.521 13.939 0.588 1.00 0.00 N ATOM 0 H LYS A 14 5.056 8.688 -3.682 1.00 0.00 H new ATOM 0 HA LYS A 14 5.585 8.565 -0.806 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.417 10.458 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.994 9.528 -1.941 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.184 10.014 0.345 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.898 10.364 0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.561 12.515 -0.589 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.028 12.109 -1.336 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.001 11.918 0.948 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.528 12.410 1.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.021 14.276 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.379 14.509 0.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.899 14.032 -0.240 1.00 0.00 H new ATOM 194 N LEU A 15 3.817 6.936 -0.060 1.00 0.00 N ATOM 195 CA LEU A 15 2.990 5.801 0.334 1.00 0.00 C ATOM 196 C LEU A 15 1.522 6.206 0.430 1.00 0.00 C ATOM 197 O LEU A 15 1.203 7.382 0.607 1.00 0.00 O ATOM 198 CB LEU A 15 3.465 5.238 1.674 1.00 0.00 C ATOM 199 CG LEU A 15 3.388 6.212 2.851 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.985 6.231 3.438 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.409 5.842 3.916 1.00 0.00 C ATOM 0 H LEU A 15 4.269 7.419 0.717 1.00 0.00 H new ATOM 0 HA LEU A 15 3.086 5.030 -0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.869 4.357 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.497 4.905 1.565 1.00 0.00 H new ATOM 0 HG LEU A 15 3.620 7.213 2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.950 6.929 4.274 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.275 6.545 2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.724 5.232 3.788 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.340 6.545 4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.208 4.833 4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.411 5.882 3.489 1.00 0.00 H new ATOM 213 N LYS A 16 0.634 5.225 0.313 1.00 0.00 N ATOM 214 CA LYS A 16 -0.800 5.480 0.386 1.00 0.00 C ATOM 215 C LYS A 16 -1.251 5.644 1.836 1.00 0.00 C ATOM 216 O LYS A 16 -0.553 5.231 2.762 1.00 0.00 O ATOM 217 CB LYS A 16 -1.576 4.339 -0.276 1.00 0.00 C ATOM 218 CG LYS A 16 -1.859 4.572 -1.751 1.00 0.00 C ATOM 219 CD LYS A 16 -2.123 3.265 -2.480 1.00 0.00 C ATOM 220 CE LYS A 16 -1.943 3.418 -3.982 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.670 4.112 -4.321 1.00 0.00 N ATOM 0 H LYS A 16 0.882 4.246 0.167 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.007 6.408 -0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.011 3.414 -0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.521 4.200 0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.721 5.230 -1.858 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.011 5.081 -2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.446 2.496 -2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.137 2.927 -2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.956 2.434 -4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.783 3.979 -4.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.282 3.715 -5.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.852 5.128 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.014 3.979 -3.549 1.00 0.00 H new ATOM 235 N PRO A 17 -2.430 6.252 2.051 1.00 0.00 N ATOM 236 CA PRO A 17 -2.974 6.469 3.396 1.00 0.00 C ATOM 237 C PRO A 17 -3.309 5.161 4.104 1.00 0.00 C ATOM 238 O PRO A 17 -3.737 4.194 3.474 1.00 0.00 O ATOM 239 CB PRO A 17 -4.248 7.282 3.146 1.00 0.00 C ATOM 240 CG PRO A 17 -4.619 6.992 1.733 1.00 0.00 C ATOM 241 CD PRO A 17 -3.325 6.773 1.003 1.00 0.00 C ATOM 0 HA PRO A 17 -2.256 6.970 4.045 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.044 6.989 3.831 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.073 8.347 3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.257 6.110 1.670 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.177 7.821 1.298 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.440 6.064 0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.944 7.699 0.572 1.00 0.00 H new ATOM 249 N ALA A 18 -3.110 5.139 5.417 1.00 0.00 N ATOM 250 CA ALA A 18 -3.391 3.951 6.214 1.00 0.00 C ATOM 251 C ALA A 18 -4.868 3.581 6.145 1.00 0.00 C ATOM 252 O ALA A 18 -5.724 4.305 6.654 1.00 0.00 O ATOM 253 CB ALA A 18 -2.966 4.172 7.658 1.00 0.00 C ATOM 0 H ALA A 18 -2.755 5.931 5.952 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.817 3.122 5.801 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.182 3.277 8.242 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.897 4.380 7.695 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.515 5.017 8.074 1.00 0.00 H new ATOM 259 N GLY A 19 -5.160 2.448 5.514 1.00 0.00 N ATOM 260 CA GLY A 19 -6.536 2.000 5.391 1.00 0.00 C ATOM 261 C GLY A 19 -7.029 2.021 3.958 1.00 0.00 C ATOM 262 O GLY A 19 -8.228 2.142 3.709 1.00 0.00 O ATOM 0 H GLY A 19 -4.469 1.832 5.086 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.621 0.988 5.786 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.177 2.636 6.002 1.00 0.00 H new ATOM 266 N THR A 20 -6.102 1.904 3.012 1.00 0.00 N ATOM 267 CA THR A 20 -6.451 1.911 1.596 1.00 0.00 C ATOM 268 C THR A 20 -5.821 0.723 0.875 1.00 0.00 C ATOM 269 O THR A 20 -4.710 0.305 1.198 1.00 0.00 O ATOM 270 CB THR A 20 -5.997 3.218 0.944 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.584 4.331 1.594 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.347 3.309 -0.526 1.00 0.00 C ATOM 0 H THR A 20 -5.105 1.803 3.200 1.00 0.00 H new ATOM 0 HA THR A 20 -7.535 1.830 1.514 1.00 0.00 H new ATOM 0 HB THR A 20 -4.912 3.228 1.043 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.987 4.925 0.926 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.996 4.261 -0.925 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.869 2.491 -1.065 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.428 3.241 -0.648 1.00 0.00 H new ATOM 280 N THR A 21 -6.541 0.183 -0.104 1.00 0.00 N ATOM 281 CA THR A 21 -6.054 -0.957 -0.872 1.00 0.00 C ATOM 282 C THR A 21 -4.747 -0.618 -1.582 1.00 0.00 C ATOM 283 O THR A 21 -4.309 0.532 -1.580 1.00 0.00 O ATOM 284 CB THR A 21 -7.106 -1.398 -1.894 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.071 -0.381 -2.094 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.842 -2.656 -1.488 1.00 0.00 C ATOM 0 H THR A 21 -7.463 0.517 -0.384 1.00 0.00 H new ATOM 0 HA THR A 21 -5.866 -1.777 -0.178 1.00 0.00 H new ATOM 0 HB THR A 21 -6.551 -1.599 -2.810 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.732 -0.682 -2.751 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.572 -2.914 -2.255 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.130 -3.474 -1.375 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.354 -2.488 -0.541 1.00 0.00 H new ATOM 294 N CYS A 22 -4.131 -1.627 -2.189 1.00 0.00 N ATOM 295 CA CYS A 22 -2.875 -1.435 -2.904 1.00 0.00 C ATOM 296 C CYS A 22 -2.660 -2.540 -3.935 1.00 0.00 C ATOM 297 O CYS A 22 -2.277 -2.272 -5.074 1.00 0.00 O ATOM 298 CB CYS A 22 -1.703 -1.403 -1.921 1.00 0.00 C ATOM 299 SG CYS A 22 -1.690 -2.783 -0.731 1.00 0.00 S ATOM 0 H CYS A 22 -4.481 -2.585 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.927 -0.480 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.770 -1.415 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.731 -0.463 -1.370 1.00 0.00 H new ATOM 304 N TRP A 23 -2.908 -3.781 -3.528 1.00 0.00 N ATOM 305 CA TRP A 23 -2.741 -4.923 -4.418 1.00 0.00 C ATOM 306 C TRP A 23 -3.871 -4.990 -5.437 1.00 0.00 C ATOM 307 O TRP A 23 -3.659 -4.783 -6.632 1.00 0.00 O ATOM 308 CB TRP A 23 -2.684 -6.223 -3.612 1.00 0.00 C ATOM 309 CG TRP A 23 -2.195 -7.394 -4.407 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.358 -7.361 -5.485 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.512 -8.773 -4.186 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.136 -8.635 -5.949 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.833 -9.520 -5.168 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.303 -9.450 -3.254 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.922 -10.907 -5.243 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.391 -10.828 -3.329 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.703 -11.543 -4.317 1.00 0.00 C ATOM 0 H TRP A 23 -3.225 -4.021 -2.589 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.801 -4.797 -4.955 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.031 -6.080 -2.751 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.678 -6.446 -3.225 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.932 -6.464 -5.911 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.548 -8.882 -6.745 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.836 -8.906 -2.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.394 -11.461 -6.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.000 -11.361 -2.614 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.791 -12.619 -4.349 1.00 0.00 H new ATOM 328 N LYS A 24 -5.071 -5.281 -4.954 1.00 0.00 N ATOM 329 CA LYS A 24 -6.244 -5.376 -5.817 1.00 0.00 C ATOM 330 C LYS A 24 -6.043 -6.435 -6.897 1.00 0.00 C ATOM 331 O LYS A 24 -5.273 -6.238 -7.838 1.00 0.00 O ATOM 332 CB LYS A 24 -6.539 -4.021 -6.464 1.00 0.00 C ATOM 333 CG LYS A 24 -8.016 -3.780 -6.723 1.00 0.00 C ATOM 334 CD LYS A 24 -8.413 -4.210 -8.126 1.00 0.00 C ATOM 335 CE LYS A 24 -8.410 -3.035 -9.091 1.00 0.00 C ATOM 336 NZ LYS A 24 -7.072 -2.387 -9.173 1.00 0.00 N ATOM 0 H LYS A 24 -5.260 -5.456 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.093 -5.669 -5.200 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.158 -3.229 -5.819 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.997 -3.952 -7.407 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.609 -4.329 -5.992 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.242 -2.722 -6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.724 -4.976 -8.482 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.405 -4.660 -8.103 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.708 -3.378 -10.082 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.150 -2.301 -8.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.074 -1.681 -9.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.857 -1.919 -8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.349 -3.108 -9.370 1.00 0.00 H new ATOM 350 N THR A 25 -6.741 -7.557 -6.756 1.00 0.00 N ATOM 351 CA THR A 25 -6.639 -8.646 -7.720 1.00 0.00 C ATOM 352 C THR A 25 -8.022 -9.160 -8.109 1.00 0.00 C ATOM 353 O THR A 25 -8.366 -10.312 -7.842 1.00 0.00 O ATOM 354 CB THR A 25 -5.797 -9.787 -7.145 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.528 -10.504 -6.166 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.510 -9.317 -6.505 1.00 0.00 C ATOM 0 H THR A 25 -7.383 -7.736 -5.984 1.00 0.00 H new ATOM 0 HA THR A 25 -6.151 -8.262 -8.616 1.00 0.00 H new ATOM 0 HB THR A 25 -5.549 -10.421 -7.996 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.306 -10.928 -6.584 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.961 -10.176 -6.118 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.901 -8.802 -7.248 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.739 -8.634 -5.687 1.00 0.00 H new ATOM 364 N SER A 26 -8.813 -8.294 -8.739 1.00 0.00 N ATOM 365 CA SER A 26 -10.166 -8.645 -9.171 1.00 0.00 C ATOM 366 C SER A 26 -11.137 -8.626 -7.997 1.00 0.00 C ATOM 367 O SER A 26 -12.145 -7.921 -8.021 1.00 0.00 O ATOM 368 CB SER A 26 -10.183 -10.022 -9.842 1.00 0.00 C ATOM 369 OG SER A 26 -11.147 -10.072 -10.879 1.00 0.00 O ATOM 0 H SER A 26 -8.539 -7.338 -8.963 1.00 0.00 H new ATOM 0 HA SER A 26 -10.486 -7.897 -9.897 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.196 -10.245 -10.248 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.403 -10.789 -9.100 1.00 0.00 H new ATOM 0 HG SER A 26 -11.137 -10.960 -11.292 1.00 0.00 H new ATOM 375 N VAL A 27 -10.825 -9.406 -6.973 1.00 0.00 N ATOM 376 CA VAL A 27 -11.666 -9.485 -5.784 1.00 0.00 C ATOM 377 C VAL A 27 -10.835 -9.364 -4.513 1.00 0.00 C ATOM 378 O VAL A 27 -11.200 -8.640 -3.586 1.00 0.00 O ATOM 379 CB VAL A 27 -12.458 -10.805 -5.742 1.00 0.00 C ATOM 380 CG1 VAL A 27 -13.449 -10.872 -6.894 1.00 0.00 C ATOM 381 CG2 VAL A 27 -11.512 -11.997 -5.773 1.00 0.00 C ATOM 0 H VAL A 27 -9.993 -9.996 -6.940 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.366 -8.651 -5.837 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.020 -10.840 -4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -13.999 -11.812 -6.847 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.148 -10.039 -6.822 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.911 -10.813 -7.840 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.090 -12.921 -5.743 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.921 -11.969 -6.688 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.847 -11.956 -4.910 1.00 0.00 H new ATOM 391 N SER A 28 -9.717 -10.077 -4.478 1.00 0.00 N ATOM 392 CA SER A 28 -8.829 -10.053 -3.322 1.00 0.00 C ATOM 393 C SER A 28 -7.893 -8.851 -3.379 1.00 0.00 C ATOM 394 O SER A 28 -7.307 -8.557 -4.421 1.00 0.00 O ATOM 395 CB SER A 28 -8.015 -11.346 -3.252 1.00 0.00 C ATOM 396 OG SER A 28 -7.648 -11.647 -1.917 1.00 0.00 O ATOM 0 H SER A 28 -9.403 -10.680 -5.238 1.00 0.00 H new ATOM 0 HA SER A 28 -9.443 -9.969 -2.425 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.598 -12.169 -3.666 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.119 -11.249 -3.865 1.00 0.00 H new ATOM 0 HG SER A 28 -7.130 -12.479 -1.900 1.00 0.00 H new ATOM 402 N SER A 29 -7.756 -8.159 -2.253 1.00 0.00 N ATOM 403 CA SER A 29 -6.891 -6.988 -2.174 1.00 0.00 C ATOM 404 C SER A 29 -6.378 -6.786 -0.752 1.00 0.00 C ATOM 405 O SER A 29 -7.026 -7.187 0.215 1.00 0.00 O ATOM 406 CB SER A 29 -7.643 -5.740 -2.640 1.00 0.00 C ATOM 407 OG SER A 29 -8.576 -5.312 -1.664 1.00 0.00 O ATOM 0 H SER A 29 -8.234 -8.389 -1.382 1.00 0.00 H new ATOM 0 HA SER A 29 -6.036 -7.154 -2.829 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.933 -4.939 -2.844 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.162 -5.952 -3.575 1.00 0.00 H new ATOM 0 HG SER A 29 -9.400 -5.019 -2.106 1.00 0.00 H new ATOM 413 N HIS A 30 -5.212 -6.160 -0.632 1.00 0.00 N ATOM 414 CA HIS A 30 -4.613 -5.904 0.673 1.00 0.00 C ATOM 415 C HIS A 30 -4.675 -4.420 1.019 1.00 0.00 C ATOM 416 O HIS A 30 -4.354 -3.566 0.192 1.00 0.00 O ATOM 417 CB HIS A 30 -3.161 -6.385 0.693 1.00 0.00 C ATOM 418 CG HIS A 30 -3.022 -7.873 0.618 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.991 -8.565 1.219 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.793 -8.806 0.009 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.133 -9.857 0.982 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.218 -10.029 0.250 1.00 0.00 N ATOM 0 H HIS A 30 -4.663 -5.821 -1.422 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.182 -6.456 1.421 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.627 -5.936 -0.144 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.682 -6.029 1.605 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.237 -8.145 1.762 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.692 -8.622 -0.560 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.474 -10.639 1.328 1.00 0.00 H new ATOM 431 N TYR A 31 -5.089 -4.121 2.245 1.00 0.00 N ATOM 432 CA TYR A 31 -5.193 -2.740 2.701 1.00 0.00 C ATOM 433 C TYR A 31 -3.919 -2.307 3.420 1.00 0.00 C ATOM 434 O TYR A 31 -3.466 -2.969 4.354 1.00 0.00 O ATOM 435 CB TYR A 31 -6.397 -2.576 3.630 1.00 0.00 C ATOM 436 CG TYR A 31 -7.718 -2.485 2.901 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.064 -3.418 1.932 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.619 -1.465 3.181 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.270 -3.338 1.262 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.828 -1.379 2.516 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.148 -2.317 1.558 1.00 0.00 C ATOM 442 OH TYR A 31 -11.351 -2.234 0.894 1.00 0.00 O ATOM 0 H TYR A 31 -5.358 -4.816 2.941 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.329 -2.105 1.826 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.430 -3.419 4.320 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.261 -1.677 4.231 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.379 -4.220 1.698 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.371 -0.728 3.930 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.523 -4.071 0.511 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.518 -0.581 2.746 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.852 -1.458 1.221 1.00 0.00 H new ATOM 452 N CYS A 32 -3.345 -1.193 2.977 1.00 0.00 N ATOM 453 CA CYS A 32 -2.123 -0.673 3.579 1.00 0.00 C ATOM 454 C CYS A 32 -2.403 -0.093 4.962 1.00 0.00 C ATOM 455 O CYS A 32 -3.432 0.546 5.181 1.00 0.00 O ATOM 456 CB CYS A 32 -1.502 0.396 2.677 1.00 0.00 C ATOM 457 SG CYS A 32 0.261 0.122 2.304 1.00 0.00 S ATOM 0 H CYS A 32 -3.706 -0.634 2.204 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.419 -1.498 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.059 0.434 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.614 1.369 3.155 1.00 0.00 H new ATOM 462 N THR A 33 -1.481 -0.320 5.891 1.00 0.00 N ATOM 463 CA THR A 33 -1.630 0.181 7.253 1.00 0.00 C ATOM 464 C THR A 33 -0.886 1.501 7.438 1.00 0.00 C ATOM 465 O THR A 33 -0.554 1.883 8.561 1.00 0.00 O ATOM 466 CB THR A 33 -1.116 -0.853 8.256 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.114 -0.321 9.569 1.00 0.00 O ATOM 468 CG2 THR A 33 0.286 -1.334 7.954 1.00 0.00 C ATOM 0 H THR A 33 -0.623 -0.847 5.726 1.00 0.00 H new ATOM 0 HA THR A 33 -2.690 0.358 7.432 1.00 0.00 H new ATOM 0 HB THR A 33 -1.799 -1.699 8.174 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.506 0.447 9.610 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.589 -2.065 8.703 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.308 -1.796 6.967 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.973 -0.488 7.974 1.00 0.00 H new ATOM 476 N GLY A 34 -0.626 2.195 6.333 1.00 0.00 N ATOM 477 CA GLY A 34 0.076 3.465 6.399 1.00 0.00 C ATOM 478 C GLY A 34 1.372 3.379 7.182 1.00 0.00 C ATOM 479 O GLY A 34 1.832 4.372 7.746 1.00 0.00 O ATOM 0 H GLY A 34 -0.889 1.900 5.393 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.290 3.810 5.387 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.573 4.210 6.859 1.00 0.00 H new ATOM 483 N ARG A 35 1.963 2.188 7.218 1.00 0.00 N ATOM 484 CA ARG A 35 3.213 1.977 7.938 1.00 0.00 C ATOM 485 C ARG A 35 4.371 1.760 6.969 1.00 0.00 C ATOM 486 O ARG A 35 5.504 2.157 7.241 1.00 0.00 O ATOM 487 CB ARG A 35 3.087 0.778 8.880 1.00 0.00 C ATOM 488 CG ARG A 35 3.724 1.003 10.242 1.00 0.00 C ATOM 489 CD ARG A 35 5.189 1.388 10.115 1.00 0.00 C ATOM 490 NE ARG A 35 5.785 1.709 11.410 1.00 0.00 N ATOM 491 CZ ARG A 35 5.566 2.846 12.065 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.766 3.773 11.551 1.00 0.00 N ATOM 493 NH2 ARG A 35 6.148 3.059 13.237 1.00 0.00 N ATOM 0 H ARG A 35 1.596 1.355 6.757 1.00 0.00 H new ATOM 0 HA ARG A 35 3.420 2.871 8.526 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.031 0.543 9.016 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.549 -0.091 8.412 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.185 1.788 10.772 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.636 0.096 10.840 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.741 0.568 9.655 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.282 2.247 9.450 1.00 0.00 H new ATOM 0 HE ARG A 35 6.405 1.021 11.837 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.316 3.615 10.649 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.602 4.643 12.058 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.764 2.351 13.637 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.980 3.931 13.739 1.00 0.00 H new ATOM 507 N SER A 36 4.078 1.127 5.838 1.00 0.00 N ATOM 508 CA SER A 36 5.095 0.857 4.829 1.00 0.00 C ATOM 509 C SER A 36 4.457 0.594 3.469 1.00 0.00 C ATOM 510 O SER A 36 3.236 0.492 3.354 1.00 0.00 O ATOM 511 CB SER A 36 5.950 -0.342 5.244 1.00 0.00 C ATOM 512 OG SER A 36 6.761 -0.028 6.362 1.00 0.00 O ATOM 0 H SER A 36 3.145 0.792 5.597 1.00 0.00 H new ATOM 0 HA SER A 36 5.732 1.738 4.747 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.305 -1.187 5.485 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.580 -0.650 4.409 1.00 0.00 H new ATOM 0 HG SER A 36 6.632 0.912 6.606 1.00 0.00 H new ATOM 518 N CYS A 37 5.293 0.485 2.441 1.00 0.00 N ATOM 519 CA CYS A 37 4.811 0.233 1.088 1.00 0.00 C ATOM 520 C CYS A 37 4.304 -1.199 0.948 1.00 0.00 C ATOM 521 O CYS A 37 3.411 -1.476 0.148 1.00 0.00 O ATOM 522 CB CYS A 37 5.925 0.494 0.072 1.00 0.00 C ATOM 523 SG CYS A 37 5.351 1.254 -1.481 1.00 0.00 S ATOM 0 H CYS A 37 6.307 0.567 2.519 1.00 0.00 H new ATOM 0 HA CYS A 37 3.982 0.913 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.673 1.143 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.420 -0.449 -0.159 1.00 0.00 H new ATOM 528 N GLU A 38 4.881 -2.105 1.731 1.00 0.00 N ATOM 529 CA GLU A 38 4.488 -3.509 1.694 1.00 0.00 C ATOM 530 C GLU A 38 3.008 -3.670 2.028 1.00 0.00 C ATOM 531 O GLU A 38 2.475 -2.966 2.886 1.00 0.00 O ATOM 532 CB GLU A 38 5.335 -4.324 2.673 1.00 0.00 C ATOM 533 CG GLU A 38 5.657 -5.725 2.180 1.00 0.00 C ATOM 534 CD GLU A 38 7.064 -5.839 1.629 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.997 -6.075 2.426 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.234 -5.693 0.400 1.00 0.00 O ATOM 0 H GLU A 38 5.622 -1.892 2.399 1.00 0.00 H new ATOM 0 HA GLU A 38 4.656 -3.880 0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.267 -3.792 2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.808 -4.395 3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.533 -6.432 3.000 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.943 -6.007 1.406 1.00 0.00 H new ATOM 543 N CYS A 39 2.350 -4.600 1.344 1.00 0.00 N ATOM 544 CA CYS A 39 0.932 -4.854 1.568 1.00 0.00 C ATOM 545 C CYS A 39 0.727 -6.134 2.374 1.00 0.00 C ATOM 546 O CYS A 39 0.607 -7.221 1.808 1.00 0.00 O ATOM 547 CB CYS A 39 0.194 -4.957 0.231 1.00 0.00 C ATOM 548 SG CYS A 39 0.234 -3.429 -0.760 1.00 0.00 S ATOM 0 H CYS A 39 2.776 -5.190 0.630 1.00 0.00 H new ATOM 0 HA CYS A 39 0.525 -4.019 2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.632 -5.767 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.845 -5.227 0.421 1.00 0.00 H new ATOM 553 N PRO A 40 0.686 -6.024 3.714 1.00 0.00 N ATOM 554 CA PRO A 40 0.495 -7.181 4.595 1.00 0.00 C ATOM 555 C PRO A 40 -0.903 -7.778 4.470 1.00 0.00 C ATOM 556 O PRO A 40 -1.758 -7.242 3.765 1.00 0.00 O ATOM 557 CB PRO A 40 0.706 -6.603 5.997 1.00 0.00 C ATOM 558 CG PRO A 40 0.395 -5.153 5.862 1.00 0.00 C ATOM 559 CD PRO A 40 0.820 -4.766 4.473 1.00 0.00 C ATOM 0 HA PRO A 40 1.177 -7.996 4.350 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.051 -7.082 6.725 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.729 -6.758 6.339 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.669 -4.967 6.011 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.929 -4.568 6.611 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.186 -3.979 4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.844 -4.392 4.455 1.00 0.00 H new ATOM 567 N SER A 41 -1.128 -8.892 5.159 1.00 0.00 N ATOM 568 CA SER A 41 -2.422 -9.564 5.125 1.00 0.00 C ATOM 569 C SER A 41 -3.377 -8.957 6.150 1.00 0.00 C ATOM 570 O SER A 41 -3.893 -9.655 7.024 1.00 0.00 O ATOM 571 CB SER A 41 -2.250 -11.061 5.390 1.00 0.00 C ATOM 572 OG SER A 41 -1.772 -11.295 6.704 1.00 0.00 O ATOM 0 H SER A 41 -0.431 -9.348 5.748 1.00 0.00 H new ATOM 0 HA SER A 41 -2.850 -9.427 4.132 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.204 -11.570 5.251 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.554 -11.484 4.666 1.00 0.00 H new ATOM 0 HG SER A 41 -2.408 -10.929 7.354 1.00 0.00 H new ATOM 578 N TYR A 42 -3.607 -7.653 6.037 1.00 0.00 N ATOM 579 CA TYR A 42 -4.499 -6.952 6.953 1.00 0.00 C ATOM 580 C TYR A 42 -5.626 -6.258 6.190 1.00 0.00 C ATOM 581 O TYR A 42 -5.638 -5.034 6.059 1.00 0.00 O ATOM 582 CB TYR A 42 -3.716 -5.927 7.776 1.00 0.00 C ATOM 583 CG TYR A 42 -3.002 -6.524 8.967 1.00 0.00 C ATOM 584 CD1 TYR A 42 -3.421 -6.246 10.263 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.909 -7.364 8.797 1.00 0.00 C ATOM 586 CE1 TYR A 42 -2.770 -6.790 11.354 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.254 -7.912 9.884 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.688 -7.622 11.159 1.00 0.00 C ATOM 589 OH TYR A 42 -1.038 -8.165 12.244 1.00 0.00 O ATOM 0 H TYR A 42 -3.188 -7.060 5.320 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.940 -7.687 7.627 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.985 -5.439 7.132 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.401 -5.154 8.124 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.268 -5.595 10.420 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.565 -7.593 7.799 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.107 -6.564 12.355 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.406 -8.564 9.735 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.299 -8.729 11.934 1.00 0.00 H new ATOM 599 N PRO A 43 -6.594 -7.036 5.675 1.00 0.00 N ATOM 600 CA PRO A 43 -7.728 -6.491 4.923 1.00 0.00 C ATOM 601 C PRO A 43 -8.699 -5.725 5.815 1.00 0.00 C ATOM 602 O PRO A 43 -8.393 -5.425 6.969 1.00 0.00 O ATOM 603 CB PRO A 43 -8.403 -7.736 4.345 1.00 0.00 C ATOM 604 CG PRO A 43 -8.036 -8.834 5.281 1.00 0.00 C ATOM 605 CD PRO A 43 -6.657 -8.506 5.785 1.00 0.00 C ATOM 0 HA PRO A 43 -7.408 -5.774 4.167 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.484 -7.610 4.287 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.052 -7.944 3.334 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.747 -8.899 6.104 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.047 -9.799 4.774 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.515 -8.839 6.813 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.885 -8.987 5.185 1.00 0.00 H new ATOM 613 N GLY A 44 -9.871 -5.411 5.273 1.00 0.00 N ATOM 614 CA GLY A 44 -10.869 -4.682 6.034 1.00 0.00 C ATOM 615 C GLY A 44 -10.500 -3.225 6.230 1.00 0.00 C ATOM 616 O GLY A 44 -11.064 -2.369 5.517 1.00 0.00 O ATOM 617 OXT GLY A 44 -9.647 -2.941 7.097 1.00 0.00 O ATOM 0 H GLY A 44 -10.148 -5.648 4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.829 -4.744 5.522 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.996 -5.155 7.008 1.00 0.00 H new TER 621 GLY A 44