USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 274 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 2 THR OG1 : rot -72:sc= 1.2 USER MOD Single : A 3 THR OG1 : rot -170:sc= -0.471 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 10 CYS SG : rot -160:sc= -11.2! USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= -2.25! (180deg=-3.6!) USER MOD Single : A 13 LYS NZ :NH3+ 130:sc= -3.76! (180deg=-5.27!) USER MOD Single : A 17 THR OG1 : rot -12:sc=-0.00734 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 170:sc= 0.393 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.359 USER MOD Single : A 27 HIS : no HD1:sc= -15.9! C(o=-16!,f=-15!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 91:sc= 1.1 USER MOD Single : A 32 LYS NZ :NH3+ 177:sc= -0.88 (180deg=-1.02) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.937 -6.676 3.037 1.00 0.00 N ATOM 12 CA THR A 2 -1.706 -7.741 3.999 1.00 0.00 C ATOM 13 C THR A 2 -0.589 -8.665 3.511 1.00 0.00 C ATOM 14 O THR A 2 -0.851 -9.787 3.078 1.00 0.00 O ATOM 15 CB THR A 2 -3.034 -8.464 4.232 1.00 0.00 C ATOM 16 OG1 THR A 2 -2.650 -9.760 4.683 1.00 0.00 O ATOM 17 CG2 THR A 2 -3.793 -8.732 2.931 1.00 0.00 C ATOM 0 HA THR A 2 -1.364 -7.344 4.955 1.00 0.00 H new ATOM 0 HB THR A 2 -3.658 -7.869 4.899 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.276 -10.270 3.934 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.727 -9.247 3.154 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.009 -7.786 2.435 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.184 -9.354 2.276 1.00 0.00 H new ATOM 25 N THR A 3 0.634 -8.163 3.600 1.00 0.00 N ATOM 26 CA THR A 3 1.791 -8.928 3.173 1.00 0.00 C ATOM 27 C THR A 3 2.986 -8.643 4.087 1.00 0.00 C ATOM 28 O THR A 3 3.073 -9.185 5.188 1.00 0.00 O ATOM 29 CB THR A 3 2.060 -8.602 1.704 1.00 0.00 C ATOM 30 OG1 THR A 3 0.825 -8.890 1.052 1.00 0.00 O ATOM 31 CG2 THR A 3 3.055 -9.570 1.061 1.00 0.00 C ATOM 0 H THR A 3 0.848 -7.234 3.962 1.00 0.00 H new ATOM 0 HA THR A 3 1.607 -9.999 3.254 1.00 0.00 H new ATOM 0 HB THR A 3 2.441 -7.584 1.623 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.953 -8.859 0.081 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.210 -9.293 0.018 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.005 -9.523 1.594 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.660 -10.585 1.112 1.00 0.00 H new ATOM 39 N GLY A 4 3.876 -7.795 3.596 1.00 0.00 N ATOM 40 CA GLY A 4 5.061 -7.430 4.353 1.00 0.00 C ATOM 41 C GLY A 4 5.356 -5.935 4.227 1.00 0.00 C ATOM 42 O GLY A 4 4.729 -5.116 4.897 1.00 0.00 O ATOM 0 H GLY A 4 3.801 -7.349 2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.920 -7.689 5.402 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.916 -8.004 3.995 1.00 0.00 H new ATOM 46 N PRO A 5 6.334 -5.616 3.338 1.00 0.00 N ATOM 47 CA PRO A 5 6.721 -4.232 3.113 1.00 0.00 C ATOM 48 C PRO A 5 5.671 -3.500 2.275 1.00 0.00 C ATOM 49 O PRO A 5 5.777 -2.294 2.053 1.00 0.00 O ATOM 50 CB PRO A 5 8.078 -4.308 2.435 1.00 0.00 C ATOM 51 CG PRO A 5 8.192 -5.721 1.885 1.00 0.00 C ATOM 52 CD PRO A 5 7.098 -6.559 2.526 1.00 0.00 C ATOM 0 HA PRO A 5 6.786 -3.657 4.036 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.157 -3.571 1.636 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.880 -4.099 3.143 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.085 -5.718 0.800 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.174 -6.139 2.108 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.469 -7.032 1.772 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.518 -7.358 3.137 1.00 0.00 H new ATOM 60 N CYS A 6 4.682 -4.260 1.827 1.00 0.00 N ATOM 61 CA CYS A 6 3.614 -3.699 1.016 1.00 0.00 C ATOM 62 C CYS A 6 4.226 -3.166 -0.280 1.00 0.00 C ATOM 63 O CYS A 6 3.812 -3.554 -1.372 1.00 0.00 O ATOM 64 CB CYS A 6 2.842 -2.615 1.771 1.00 0.00 C ATOM 65 SG CYS A 6 3.638 -0.968 1.777 1.00 0.00 S ATOM 0 H CYS A 6 4.598 -5.260 2.010 1.00 0.00 H new ATOM 0 HA CYS A 6 2.885 -4.475 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.850 -2.522 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.703 -2.939 2.802 1.00 0.00 H new ATOM 70 N CYS A 7 5.203 -2.285 -0.118 1.00 0.00 N ATOM 71 CA CYS A 7 5.875 -1.694 -1.263 1.00 0.00 C ATOM 72 C CYS A 7 6.302 -2.823 -2.204 1.00 0.00 C ATOM 73 O CYS A 7 7.279 -3.521 -1.937 1.00 0.00 O ATOM 74 CB CYS A 7 7.061 -0.827 -0.837 1.00 0.00 C ATOM 75 SG CYS A 7 6.839 0.969 -1.118 1.00 0.00 S ATOM 0 H CYS A 7 5.545 -1.966 0.789 1.00 0.00 H new ATOM 0 HA CYS A 7 5.190 -1.026 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.253 -0.994 0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.948 -1.158 -1.377 1.00 0.00 H new ATOM 80 N ARG A 8 5.551 -2.966 -3.285 1.00 0.00 N ATOM 81 CA ARG A 8 5.840 -3.997 -4.267 1.00 0.00 C ATOM 82 C ARG A 8 5.302 -5.348 -3.791 1.00 0.00 C ATOM 83 O ARG A 8 5.530 -6.373 -4.434 1.00 0.00 O ATOM 84 CB ARG A 8 7.345 -4.115 -4.516 1.00 0.00 C ATOM 85 CG ARG A 8 7.803 -5.573 -4.432 1.00 0.00 C ATOM 86 CD ARG A 8 7.497 -6.318 -5.733 1.00 0.00 C ATOM 87 NE ARG A 8 7.312 -7.760 -5.459 1.00 0.00 N ATOM 88 CZ ARG A 8 6.754 -8.630 -6.328 1.00 0.00 C ATOM 89 NH1 ARG A 8 6.321 -8.210 -7.534 1.00 0.00 N ATOM 90 NH2 ARG A 8 6.638 -9.898 -5.978 1.00 0.00 N ATOM 0 H ARG A 8 4.742 -2.385 -3.503 1.00 0.00 H new ATOM 0 HA ARG A 8 5.350 -3.714 -5.199 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.587 -3.710 -5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.886 -3.517 -3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.873 -5.611 -4.230 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.304 -6.068 -3.599 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.598 -5.909 -6.193 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.312 -6.176 -6.443 1.00 0.00 H new ATOM 0 HE ARG A 8 7.626 -8.119 -4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.414 -7.229 -7.796 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.901 -8.874 -8.184 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.967 -10.207 -5.063 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.219 -10.569 -6.622 1.00 0.00 H new ATOM 104 N GLN A 9 4.598 -5.308 -2.669 1.00 0.00 N ATOM 105 CA GLN A 9 4.027 -6.515 -2.100 1.00 0.00 C ATOM 106 C GLN A 9 2.593 -6.255 -1.632 1.00 0.00 C ATOM 107 O GLN A 9 1.668 -6.225 -2.441 1.00 0.00 O ATOM 108 CB GLN A 9 4.890 -7.043 -0.953 1.00 0.00 C ATOM 109 CG GLN A 9 6.142 -7.741 -1.486 1.00 0.00 C ATOM 110 CD GLN A 9 6.493 -8.964 -0.635 1.00 0.00 C ATOM 111 OE1 GLN A 9 7.340 -8.920 0.241 1.00 0.00 O ATOM 112 NE2 GLN A 9 5.795 -10.054 -0.939 1.00 0.00 N ATOM 0 H GLN A 9 4.410 -4.457 -2.139 1.00 0.00 H new ATOM 0 HA GLN A 9 4.003 -7.281 -2.875 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.179 -6.219 -0.301 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.310 -7.740 -0.348 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.980 -8.047 -2.519 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.979 -7.043 -1.488 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.100 -10.023 -1.685 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.955 -10.921 -0.426 1.00 0.00 H new ATOM 121 N CYS A 10 2.455 -6.071 -0.327 1.00 0.00 N ATOM 122 CA CYS A 10 1.150 -5.814 0.258 1.00 0.00 C ATOM 123 C CYS A 10 0.566 -4.561 -0.399 1.00 0.00 C ATOM 124 O CYS A 10 -0.634 -4.312 -0.312 1.00 0.00 O ATOM 125 CB CYS A 10 1.231 -5.675 1.781 1.00 0.00 C ATOM 126 SG CYS A 10 0.565 -4.105 2.444 1.00 0.00 S ATOM 0 H CYS A 10 3.225 -6.095 0.341 1.00 0.00 H new ATOM 0 HA CYS A 10 0.491 -6.662 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.690 -6.504 2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.273 -5.769 2.086 1.00 0.00 H new ATOM 0 HG CYS A 10 1.044 -3.899 3.635 1.00 0.00 H new ATOM 131 N LYS A 11 1.446 -3.806 -1.041 1.00 0.00 N ATOM 132 CA LYS A 11 1.033 -2.585 -1.713 1.00 0.00 C ATOM 133 C LYS A 11 0.852 -2.866 -3.206 1.00 0.00 C ATOM 134 O LYS A 11 1.667 -2.445 -4.024 1.00 0.00 O ATOM 135 CB LYS A 11 2.017 -1.452 -1.416 1.00 0.00 C ATOM 136 CG LYS A 11 2.792 -1.055 -2.674 1.00 0.00 C ATOM 137 CD LYS A 11 1.933 -0.190 -3.597 1.00 0.00 C ATOM 138 CE LYS A 11 2.415 -0.288 -5.046 1.00 0.00 C ATOM 139 NZ LYS A 11 2.344 1.034 -5.707 1.00 0.00 N ATOM 0 H LYS A 11 2.442 -4.016 -1.110 1.00 0.00 H new ATOM 0 HA LYS A 11 0.069 -2.248 -1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.476 -0.588 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.714 -1.765 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.693 -0.510 -2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.114 -1.951 -3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.892 -0.507 -3.534 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.970 0.848 -3.267 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.440 -0.659 -5.070 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.803 -1.007 -5.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.064 1.087 -6.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.400 1.163 -6.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.518 1.782 -5.006 1.00 0.00 H new ATOM 153 N LEU A 12 -0.224 -3.575 -3.515 1.00 0.00 N ATOM 154 CA LEU A 12 -0.523 -3.918 -4.895 1.00 0.00 C ATOM 155 C LEU A 12 -1.324 -2.783 -5.535 1.00 0.00 C ATOM 156 O LEU A 12 -1.851 -2.934 -6.636 1.00 0.00 O ATOM 157 CB LEU A 12 -1.217 -5.279 -4.971 1.00 0.00 C ATOM 158 CG LEU A 12 -2.466 -5.444 -4.103 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.711 -5.653 -4.967 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.279 -6.571 -3.084 1.00 0.00 C ATOM 0 H LEU A 12 -0.899 -3.921 -2.833 1.00 0.00 H new ATOM 0 HA LEU A 12 0.397 -4.023 -5.469 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.493 -5.467 -6.009 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.498 -6.048 -4.688 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.616 -4.522 -3.541 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.584 -5.768 -4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.850 -4.791 -5.619 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.587 -6.550 -5.574 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.181 -6.668 -2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.091 -7.508 -3.608 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.432 -6.340 -2.438 1.00 0.00 H new ATOM 172 N LYS A 13 -1.390 -1.670 -4.818 1.00 0.00 N ATOM 173 CA LYS A 13 -2.117 -0.509 -5.303 1.00 0.00 C ATOM 174 C LYS A 13 -1.127 0.502 -5.884 1.00 0.00 C ATOM 175 O LYS A 13 0.074 0.243 -5.930 1.00 0.00 O ATOM 176 CB LYS A 13 -3.006 0.064 -4.198 1.00 0.00 C ATOM 177 CG LYS A 13 -2.942 -0.799 -2.936 1.00 0.00 C ATOM 178 CD LYS A 13 -1.769 -0.381 -2.046 1.00 0.00 C ATOM 179 CE LYS A 13 -1.166 0.943 -2.518 1.00 0.00 C ATOM 180 NZ LYS A 13 -2.084 2.066 -2.222 1.00 0.00 N ATOM 0 H LYS A 13 -0.952 -1.548 -3.905 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.793 -0.791 -6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.690 1.081 -3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.036 0.123 -4.550 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.875 -0.708 -2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.837 -1.848 -3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.108 -0.283 -1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.004 -1.158 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.208 1.109 -2.025 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.970 0.899 -3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.561 2.823 -1.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.481 2.433 -3.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.856 1.732 -1.610 1.00 0.00 H new ATOM 194 N PRO A 14 -1.684 1.662 -6.324 1.00 0.00 N ATOM 195 CA PRO A 14 -0.862 2.714 -6.900 1.00 0.00 C ATOM 196 C PRO A 14 -0.084 3.459 -5.813 1.00 0.00 C ATOM 197 O PRO A 14 -0.010 3.001 -4.674 1.00 0.00 O ATOM 198 CB PRO A 14 -1.837 3.607 -7.651 1.00 0.00 C ATOM 199 CG PRO A 14 -3.212 3.290 -7.086 1.00 0.00 C ATOM 200 CD PRO A 14 -3.102 2.003 -6.285 1.00 0.00 C ATOM 0 HA PRO A 14 -0.095 2.329 -7.573 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.590 4.659 -7.511 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.800 3.411 -8.723 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.561 4.105 -6.452 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.939 3.178 -7.891 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.447 2.143 -5.261 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.712 1.212 -6.721 1.00 0.00 H new ATOM 208 N ALA A 15 0.477 4.593 -6.205 1.00 0.00 N ATOM 209 CA ALA A 15 1.247 5.405 -5.280 1.00 0.00 C ATOM 210 C ALA A 15 0.294 6.272 -4.453 1.00 0.00 C ATOM 211 O ALA A 15 -0.432 7.099 -5.003 1.00 0.00 O ATOM 212 CB ALA A 15 2.267 6.239 -6.057 1.00 0.00 C ATOM 0 H ALA A 15 0.413 4.969 -7.151 1.00 0.00 H new ATOM 0 HA ALA A 15 1.803 4.773 -4.588 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.844 6.848 -5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.939 5.576 -6.603 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.746 6.888 -6.761 1.00 0.00 H new ATOM 218 N GLY A 16 0.328 6.053 -3.147 1.00 0.00 N ATOM 219 CA GLY A 16 -0.524 6.804 -2.241 1.00 0.00 C ATOM 220 C GLY A 16 0.304 7.751 -1.369 1.00 0.00 C ATOM 221 O GLY A 16 0.650 8.852 -1.797 1.00 0.00 O ATOM 0 H GLY A 16 0.932 5.367 -2.695 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.255 7.376 -2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.083 6.116 -1.607 1.00 0.00 H new ATOM 225 N THR A 17 0.598 7.288 -0.163 1.00 0.00 N ATOM 226 CA THR A 17 1.379 8.081 0.773 1.00 0.00 C ATOM 227 C THR A 17 1.948 7.190 1.880 1.00 0.00 C ATOM 228 O THR A 17 1.649 5.999 1.938 1.00 0.00 O ATOM 229 CB THR A 17 0.485 9.206 1.298 1.00 0.00 C ATOM 230 OG1 THR A 17 0.276 10.042 0.164 1.00 0.00 O ATOM 231 CG2 THR A 17 1.210 10.110 2.298 1.00 0.00 C ATOM 0 H THR A 17 0.310 6.375 0.188 1.00 0.00 H new ATOM 0 HA THR A 17 2.243 8.533 0.286 1.00 0.00 H new ATOM 0 HB THR A 17 -0.399 8.777 1.770 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.900 9.789 -0.548 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.532 10.892 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.540 9.517 3.151 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.075 10.566 1.816 1.00 0.00 H new ATOM 239 N THR A 18 2.758 7.804 2.729 1.00 0.00 N ATOM 240 CA THR A 18 3.373 7.082 3.830 1.00 0.00 C ATOM 241 C THR A 18 2.403 6.982 5.010 1.00 0.00 C ATOM 242 O THR A 18 1.996 7.997 5.571 1.00 0.00 O ATOM 243 CB THR A 18 4.686 7.784 4.181 1.00 0.00 C ATOM 244 OG1 THR A 18 5.655 7.136 3.363 1.00 0.00 O ATOM 245 CG2 THR A 18 5.146 7.485 5.611 1.00 0.00 C ATOM 0 H THR A 18 3.003 8.793 2.677 1.00 0.00 H new ATOM 0 HA THR A 18 3.602 6.054 3.550 1.00 0.00 H new ATOM 0 HB THR A 18 4.567 8.860 4.055 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.537 7.531 3.526 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.082 8.007 5.809 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.386 7.823 6.316 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.298 6.412 5.728 1.00 0.00 H new ATOM 253 N CYS A 19 2.060 5.747 5.350 1.00 0.00 N ATOM 254 CA CYS A 19 1.147 5.501 6.451 1.00 0.00 C ATOM 255 C CYS A 19 0.051 6.569 6.415 1.00 0.00 C ATOM 256 O CYS A 19 -0.068 7.373 7.340 1.00 0.00 O ATOM 257 CB CYS A 19 1.875 5.476 7.797 1.00 0.00 C ATOM 258 SG CYS A 19 3.274 4.301 7.890 1.00 0.00 S ATOM 0 H CYS A 19 2.399 4.907 4.881 1.00 0.00 H new ATOM 0 HA CYS A 19 0.696 4.515 6.338 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.245 6.478 8.013 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.157 5.227 8.578 1.00 0.00 H new ATOM 263 N TRP A 20 -0.721 6.544 5.338 1.00 0.00 N ATOM 264 CA TRP A 20 -1.801 7.500 5.169 1.00 0.00 C ATOM 265 C TRP A 20 -3.124 6.734 5.233 1.00 0.00 C ATOM 266 O TRP A 20 -3.821 6.778 6.244 1.00 0.00 O ATOM 267 CB TRP A 20 -1.633 8.296 3.873 1.00 0.00 C ATOM 268 CG TRP A 20 -2.247 9.696 3.918 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.673 10.836 4.325 1.00 0.00 C ATOM 270 CD2 TRP A 20 -3.587 10.059 3.522 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.542 11.905 4.219 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.742 11.417 3.716 1.00 0.00 C ATOM 273 CE3 TRP A 20 -4.632 9.267 3.015 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.930 12.100 3.432 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -5.813 9.966 2.737 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.985 11.331 2.927 1.00 0.00 C ATOM 0 H TRP A 20 -0.619 5.876 4.574 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.788 8.241 5.968 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.570 8.384 3.648 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.087 7.738 3.054 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.659 10.910 4.690 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.340 12.874 4.465 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -4.532 8.204 2.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.028 13.163 3.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -6.649 9.404 2.347 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.929 11.797 2.686 1.00 0.00 H new ATOM 287 N LYS A 21 -3.429 6.052 4.139 1.00 0.00 N ATOM 288 CA LYS A 21 -4.656 5.278 4.057 1.00 0.00 C ATOM 289 C LYS A 21 -5.778 6.164 3.513 1.00 0.00 C ATOM 290 O LYS A 21 -6.094 7.200 4.096 1.00 0.00 O ATOM 291 CB LYS A 21 -4.977 4.640 5.410 1.00 0.00 C ATOM 292 CG LYS A 21 -5.964 5.501 6.202 1.00 0.00 C ATOM 293 CD LYS A 21 -5.673 5.429 7.703 1.00 0.00 C ATOM 294 CE LYS A 21 -6.923 5.028 8.486 1.00 0.00 C ATOM 295 NZ LYS A 21 -6.609 3.941 9.441 1.00 0.00 N ATOM 0 H LYS A 21 -2.847 6.019 3.302 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.538 4.449 3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.397 3.646 5.257 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.059 4.513 5.983 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.901 6.536 5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.982 5.164 6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.877 4.708 7.888 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.315 6.397 8.054 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.315 5.891 9.024 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.702 4.701 7.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.469 3.680 9.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.256 3.113 8.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.881 4.266 10.109 1.00 0.00 H new ATOM 309 N THR A 22 -6.349 5.725 2.402 1.00 0.00 N ATOM 310 CA THR A 22 -7.429 6.466 1.772 1.00 0.00 C ATOM 311 C THR A 22 -8.733 6.270 2.549 1.00 0.00 C ATOM 312 O THR A 22 -8.847 6.698 3.697 1.00 0.00 O ATOM 313 CB THR A 22 -7.520 6.020 0.311 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.737 4.614 0.390 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.184 6.150 -0.424 1.00 0.00 C ATOM 0 H THR A 22 -6.084 4.865 1.921 1.00 0.00 H new ATOM 0 HA THR A 22 -7.235 7.538 1.788 1.00 0.00 H new ATOM 0 HB THR A 22 -8.277 6.612 -0.203 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.968 4.268 -0.497 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.303 5.821 -1.456 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.861 7.191 -0.410 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.435 5.531 0.070 1.00 0.00 H new ATOM 323 N SER A 23 -9.684 5.624 1.891 1.00 0.00 N ATOM 324 CA SER A 23 -10.976 5.366 2.506 1.00 0.00 C ATOM 325 C SER A 23 -11.626 4.139 1.863 1.00 0.00 C ATOM 326 O SER A 23 -12.828 3.921 2.009 1.00 0.00 O ATOM 327 CB SER A 23 -11.897 6.581 2.382 1.00 0.00 C ATOM 328 OG SER A 23 -12.239 7.125 3.655 1.00 0.00 O ATOM 0 H SER A 23 -9.586 5.272 0.939 1.00 0.00 H new ATOM 0 HA SER A 23 -10.817 5.171 3.567 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.408 7.347 1.780 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.807 6.294 1.854 1.00 0.00 H new ATOM 0 HG SER A 23 -12.826 7.900 3.533 1.00 0.00 H new ATOM 334 N LEU A 24 -10.802 3.370 1.166 1.00 0.00 N ATOM 335 CA LEU A 24 -11.283 2.171 0.501 1.00 0.00 C ATOM 336 C LEU A 24 -10.138 1.162 0.391 1.00 0.00 C ATOM 337 O LEU A 24 -10.133 0.144 1.083 1.00 0.00 O ATOM 338 CB LEU A 24 -11.923 2.524 -0.844 1.00 0.00 C ATOM 339 CG LEU A 24 -12.601 1.371 -1.586 1.00 0.00 C ATOM 340 CD1 LEU A 24 -11.832 0.064 -1.389 1.00 0.00 C ATOM 341 CD2 LEU A 24 -14.068 1.240 -1.172 1.00 0.00 C ATOM 0 H LEU A 24 -9.806 3.554 1.048 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.071 1.699 1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -12.662 3.308 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.153 2.944 -1.491 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.586 1.596 -2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.336 -0.739 -1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.818 0.177 -1.772 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.794 -0.179 -0.327 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.527 0.413 -1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.128 1.049 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.596 2.164 -1.406 1.00 0.00 H new ATOM 353 N THR A 25 -9.194 1.478 -0.484 1.00 0.00 N ATOM 354 CA THR A 25 -8.048 0.611 -0.694 1.00 0.00 C ATOM 355 C THR A 25 -7.065 0.737 0.472 1.00 0.00 C ATOM 356 O THR A 25 -6.731 -0.255 1.117 1.00 0.00 O ATOM 357 CB THR A 25 -7.430 0.963 -2.050 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.262 0.291 -2.993 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.054 0.326 -2.249 1.00 0.00 C ATOM 0 H THR A 25 -9.200 2.323 -1.056 1.00 0.00 H new ATOM 0 HA THR A 25 -8.344 -0.438 -0.718 1.00 0.00 H new ATOM 0 HB THR A 25 -7.345 2.046 -2.141 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.935 0.466 -3.900 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.661 0.607 -3.226 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.376 0.675 -1.470 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.144 -0.759 -2.193 1.00 0.00 H new ATOM 367 N SER A 26 -6.627 1.965 0.705 1.00 0.00 N ATOM 368 CA SER A 26 -5.688 2.234 1.782 1.00 0.00 C ATOM 369 C SER A 26 -4.271 2.359 1.221 1.00 0.00 C ATOM 370 O SER A 26 -3.668 1.363 0.821 1.00 0.00 O ATOM 371 CB SER A 26 -5.743 1.137 2.846 1.00 0.00 C ATOM 372 OG SER A 26 -5.238 1.584 4.101 1.00 0.00 O ATOM 0 H SER A 26 -6.905 2.786 0.167 1.00 0.00 H new ATOM 0 HA SER A 26 -5.969 3.175 2.254 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.773 0.802 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.166 0.276 2.509 1.00 0.00 H new ATOM 0 HG SER A 26 -5.292 0.855 4.754 1.00 0.00 H new ATOM 378 N HIS A 27 -3.779 3.588 1.209 1.00 0.00 N ATOM 379 CA HIS A 27 -2.443 3.856 0.704 1.00 0.00 C ATOM 380 C HIS A 27 -1.406 3.233 1.640 1.00 0.00 C ATOM 381 O HIS A 27 -0.975 2.100 1.430 1.00 0.00 O ATOM 382 CB HIS A 27 -2.230 5.357 0.497 1.00 0.00 C ATOM 383 CG HIS A 27 -3.085 5.954 -0.594 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.635 5.197 -1.614 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.480 7.241 -0.814 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.327 6.004 -2.407 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.228 7.270 -1.909 1.00 0.00 N ATOM 0 H HIS A 27 -4.282 4.411 1.541 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.322 3.393 -0.275 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.439 5.876 1.433 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.181 5.535 0.261 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.226 8.093 -0.200 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.873 5.710 -3.291 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.658 8.102 -2.312 1.00 0.00 H new ATOM 396 N TYR A 28 -1.034 4.001 2.654 1.00 0.00 N ATOM 397 CA TYR A 28 -0.055 3.538 3.624 1.00 0.00 C ATOM 398 C TYR A 28 1.123 2.854 2.928 1.00 0.00 C ATOM 399 O TYR A 28 1.660 1.869 3.435 1.00 0.00 O ATOM 400 CB TYR A 28 -0.781 2.515 4.499 1.00 0.00 C ATOM 401 CG TYR A 28 -1.017 2.982 5.937 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.738 4.135 6.179 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.508 2.252 6.992 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.959 4.574 7.531 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.730 2.691 8.345 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.445 3.831 8.548 1.00 0.00 C ATOM 407 OH TYR A 28 -1.655 4.246 9.826 1.00 0.00 O ATOM 0 H TYR A 28 -1.393 4.940 2.825 1.00 0.00 H new ATOM 0 HA TYR A 28 0.341 4.374 4.201 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.742 2.279 4.042 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.201 1.592 4.518 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.136 4.707 5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.057 1.351 6.802 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.521 5.474 7.734 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.338 2.129 9.180 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.232 3.618 10.448 1.00 0.00 H new ATOM 417 N CYS A 29 1.491 3.402 1.781 1.00 0.00 N ATOM 418 CA CYS A 29 2.598 2.857 1.011 1.00 0.00 C ATOM 419 C CYS A 29 2.782 3.717 -0.240 1.00 0.00 C ATOM 420 O CYS A 29 2.714 4.943 -0.171 1.00 0.00 O ATOM 421 CB CYS A 29 2.371 1.384 0.663 1.00 0.00 C ATOM 422 SG CYS A 29 3.879 0.474 0.164 1.00 0.00 S ATOM 0 H CYS A 29 1.043 4.218 1.365 1.00 0.00 H new ATOM 0 HA CYS A 29 3.510 2.886 1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.931 0.885 1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.643 1.324 -0.146 1.00 0.00 H new ATOM 427 N THR A 30 3.013 3.040 -1.356 1.00 0.00 N ATOM 428 CA THR A 30 3.209 3.727 -2.620 1.00 0.00 C ATOM 429 C THR A 30 3.771 2.765 -3.670 1.00 0.00 C ATOM 430 O THR A 30 3.545 2.943 -4.865 1.00 0.00 O ATOM 431 CB THR A 30 4.107 4.940 -2.367 1.00 0.00 C ATOM 432 OG1 THR A 30 3.198 6.036 -2.302 1.00 0.00 O ATOM 433 CG2 THR A 30 5.001 5.267 -3.564 1.00 0.00 C ATOM 0 H THR A 30 3.069 2.023 -1.410 1.00 0.00 H new ATOM 0 HA THR A 30 2.262 4.084 -3.025 1.00 0.00 H new ATOM 0 HB THR A 30 4.728 4.755 -1.491 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.910 6.168 -1.374 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.617 6.135 -3.331 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.644 4.414 -3.782 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.380 5.485 -4.433 1.00 0.00 H new ATOM 441 N GLY A 31 4.491 1.765 -3.183 1.00 0.00 N ATOM 442 CA GLY A 31 5.087 0.774 -4.062 1.00 0.00 C ATOM 443 C GLY A 31 6.609 0.916 -4.099 1.00 0.00 C ATOM 444 O GLY A 31 7.134 1.867 -4.678 1.00 0.00 O ATOM 0 H GLY A 31 4.675 1.620 -2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.820 -0.226 -3.721 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.684 0.886 -5.068 1.00 0.00 H new ATOM 448 N LYS A 32 7.277 -0.040 -3.471 1.00 0.00 N ATOM 449 CA LYS A 32 8.729 -0.032 -3.425 1.00 0.00 C ATOM 450 C LYS A 32 9.202 1.133 -2.552 1.00 0.00 C ATOM 451 O LYS A 32 9.026 2.294 -2.915 1.00 0.00 O ATOM 452 CB LYS A 32 9.312 -0.017 -4.839 1.00 0.00 C ATOM 453 CG LYS A 32 8.963 -1.303 -5.590 1.00 0.00 C ATOM 454 CD LYS A 32 7.603 -1.183 -6.281 1.00 0.00 C ATOM 455 CE LYS A 32 7.663 -0.184 -7.439 1.00 0.00 C ATOM 456 NZ LYS A 32 7.024 1.095 -7.053 1.00 0.00 N ATOM 0 H LYS A 32 6.839 -0.826 -2.990 1.00 0.00 H new ATOM 0 HA LYS A 32 9.099 -0.948 -2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.927 0.844 -5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.395 0.096 -4.788 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.734 -1.516 -6.331 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.949 -2.142 -4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.293 -2.159 -6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.851 -0.864 -5.559 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.701 -0.008 -7.722 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.160 -0.600 -8.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.118 1.779 -7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.016 0.933 -6.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.489 1.472 -6.203 1.00 0.00 H new ATOM 470 N SER A 33 9.790 0.781 -1.417 1.00 0.00 N ATOM 471 CA SER A 33 10.287 1.783 -0.491 1.00 0.00 C ATOM 472 C SER A 33 9.193 2.161 0.510 1.00 0.00 C ATOM 473 O SER A 33 8.986 3.340 0.792 1.00 0.00 O ATOM 474 CB SER A 33 10.778 3.027 -1.236 1.00 0.00 C ATOM 475 OG SER A 33 11.890 3.635 -0.585 1.00 0.00 O ATOM 0 H SER A 33 9.933 -0.184 -1.119 1.00 0.00 H new ATOM 0 HA SER A 33 11.133 1.358 0.049 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.059 2.753 -2.253 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.964 3.748 -1.313 1.00 0.00 H new ATOM 0 HG SER A 33 12.174 4.424 -1.092 1.00 0.00 H new ATOM 481 N CYS A 34 8.522 1.137 1.018 1.00 0.00 N ATOM 482 CA CYS A 34 7.455 1.347 1.981 1.00 0.00 C ATOM 483 C CYS A 34 7.614 0.323 3.107 1.00 0.00 C ATOM 484 O CYS A 34 8.703 -0.213 3.313 1.00 0.00 O ATOM 485 CB CYS A 34 6.076 1.261 1.324 1.00 0.00 C ATOM 486 SG CYS A 34 5.896 2.234 -0.215 1.00 0.00 S ATOM 0 H CYS A 34 8.697 0.161 0.781 1.00 0.00 H new ATOM 0 HA CYS A 34 7.528 2.353 2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.859 0.216 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.326 1.598 2.040 1.00 0.00 H new ATOM 491 N ASP A 35 6.516 0.083 3.805 1.00 0.00 N ATOM 492 CA ASP A 35 6.522 -0.868 4.906 1.00 0.00 C ATOM 493 C ASP A 35 5.388 -0.525 5.875 1.00 0.00 C ATOM 494 O ASP A 35 5.575 -0.555 7.090 1.00 0.00 O ATOM 495 CB ASP A 35 7.840 -0.806 5.680 1.00 0.00 C ATOM 496 CG ASP A 35 8.414 0.600 5.870 1.00 0.00 C ATOM 497 OD1 ASP A 35 7.772 1.603 5.523 1.00 0.00 O ATOM 498 OD2 ASP A 35 9.587 0.643 6.405 1.00 0.00 O ATOM 0 H ASP A 35 5.615 0.529 3.631 1.00 0.00 H new ATOM 0 HA ASP A 35 6.395 -1.867 4.490 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.689 -1.256 6.661 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.578 -1.416 5.160 1.00 0.00 H new ATOM 504 N CYS A 36 4.236 -0.210 5.299 1.00 0.00 N ATOM 505 CA CYS A 36 3.072 0.137 6.097 1.00 0.00 C ATOM 506 C CYS A 36 1.881 -0.678 5.588 1.00 0.00 C ATOM 507 O CYS A 36 1.810 -1.005 4.405 1.00 0.00 O ATOM 508 CB CYS A 36 2.792 1.640 6.065 1.00 0.00 C ATOM 509 SG CYS A 36 2.824 2.463 7.699 1.00 0.00 S ATOM 0 H CYS A 36 4.084 -0.188 4.291 1.00 0.00 H new ATOM 0 HA CYS A 36 3.258 -0.108 7.143 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.528 2.118 5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.815 1.803 5.611 1.00 0.00 H new ATOM 514 N PRO A 37 0.951 -0.988 6.531 1.00 0.00 N ATOM 515 CA PRO A 37 -0.233 -1.755 6.189 1.00 0.00 C ATOM 516 C PRO A 37 -1.243 -0.896 5.426 1.00 0.00 C ATOM 517 O PRO A 37 -1.557 0.217 5.843 1.00 0.00 O ATOM 518 CB PRO A 37 -0.769 -2.265 7.518 1.00 0.00 C ATOM 519 CG PRO A 37 -0.140 -1.384 8.585 1.00 0.00 C ATOM 520 CD PRO A 37 1.003 -0.615 7.941 1.00 0.00 C ATOM 0 HA PRO A 37 -0.016 -2.585 5.517 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.857 -2.202 7.551 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.505 -3.312 7.670 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.879 -0.696 8.996 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.227 -1.990 9.413 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.880 0.460 8.071 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.961 -0.883 8.387 1.00 0.00 H new ATOM 528 N LEU A 38 -1.725 -1.447 4.321 1.00 0.00 N ATOM 529 CA LEU A 38 -2.693 -0.745 3.496 1.00 0.00 C ATOM 530 C LEU A 38 -4.024 -1.501 3.523 1.00 0.00 C ATOM 531 O LEU A 38 -4.602 -1.786 2.476 1.00 0.00 O ATOM 532 CB LEU A 38 -2.139 -0.527 2.087 1.00 0.00 C ATOM 533 CG LEU A 38 -0.712 -1.025 1.843 1.00 0.00 C ATOM 534 CD1 LEU A 38 -0.423 -1.144 0.346 1.00 0.00 C ATOM 535 CD2 LEU A 38 0.308 -0.136 2.556 1.00 0.00 C ATOM 0 H LEU A 38 -1.463 -2.371 3.978 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.883 0.251 3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.802 -1.022 1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.173 0.540 1.865 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.620 -2.024 2.269 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.597 -1.500 0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.121 -1.849 -0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.538 -0.168 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.313 -0.512 2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.225 0.885 2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.113 -0.146 3.628 1.00 0.00 H new ATOM 547 N TYR A 39 -4.471 -1.805 4.734 1.00 0.00 N ATOM 548 CA TYR A 39 -5.721 -2.522 4.910 1.00 0.00 C ATOM 549 C TYR A 39 -6.584 -1.863 5.989 1.00 0.00 C ATOM 550 O TYR A 39 -6.095 -1.040 6.762 1.00 0.00 O ATOM 551 CB TYR A 39 -5.340 -3.929 5.370 1.00 0.00 C ATOM 552 CG TYR A 39 -5.359 -4.117 6.888 1.00 0.00 C ATOM 553 CD1 TYR A 39 -4.542 -3.343 7.689 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.192 -5.058 7.458 1.00 0.00 C ATOM 555 CE1 TYR A 39 -4.561 -3.518 9.118 1.00 0.00 C ATOM 556 CE2 TYR A 39 -6.211 -5.233 8.886 1.00 0.00 C ATOM 557 CZ TYR A 39 -5.394 -4.455 9.646 1.00 0.00 C ATOM 558 OH TYR A 39 -5.411 -4.620 10.996 1.00 0.00 O ATOM 0 H TYR A 39 -3.989 -1.567 5.601 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.294 -2.526 3.983 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -6.025 -4.646 4.917 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.343 -4.163 4.998 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.889 -2.607 7.244 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.830 -5.664 6.832 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.928 -2.919 9.756 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -6.859 -5.965 9.344 1.00 0.00 H new ATOM 0 HH TYR A 39 -6.053 -5.322 11.232 1.00 0.00 H new