USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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+ -161:sc= 0 (180deg=-0.34) USER MOD Single : A 9 GLN : amide:sc= -0.0243 K(o=-0.024,f=-2!) USER MOD Single : A 19 HIS : no HD1:sc= -0.351 K(o=-0.35,f=-1.1) USER MOD Single : A 25 HIS : no HD1:sc= -0.311 X(o=-0.31,f=-0.013) USER MOD Single : A 28 SER OG : rot 128:sc= 0.0345 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -138:sc= 0.793 USER MOD Single : A 38 MET CE :methyl -143:sc= -1.5 (180deg=-4.54!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -2.45! C(o=-2.4!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.635 -8.306 -7.438 1.00 0.00 N ATOM 2 CA ALA A 1 -4.420 -7.038 -7.402 1.00 0.00 C ATOM 3 C ALA A 1 -5.215 -6.945 -6.097 1.00 0.00 C ATOM 4 O ALA A 1 -6.193 -7.639 -5.906 1.00 0.00 O ATOM 5 CB ALA A 1 -5.364 -7.123 -8.602 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.873 -8.223 -8.141 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.223 -8.486 -6.500 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.261 -9.095 -7.698 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.782 -6.155 -7.448 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.979 -6.224 -8.646 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.780 -7.209 -9.519 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.007 -7.997 -8.498 1.00 0.00 H new ATOM 13 N VAL A 2 -4.804 -6.093 -5.198 1.00 0.00 N ATOM 14 CA VAL A 2 -5.538 -5.959 -3.907 1.00 0.00 C ATOM 15 C VAL A 2 -5.602 -4.490 -3.480 1.00 0.00 C ATOM 16 O VAL A 2 -5.303 -3.596 -4.246 1.00 0.00 O ATOM 17 CB VAL A 2 -4.727 -6.776 -2.901 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.958 -8.268 -3.149 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.241 -6.457 -3.066 1.00 0.00 C ATOM 0 H VAL A 2 -3.992 -5.484 -5.301 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.567 -6.311 -3.982 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.044 -6.523 -1.889 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.380 -8.850 -2.431 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.017 -8.497 -3.032 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.642 -8.522 -4.161 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.662 -7.039 -2.349 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.925 -6.710 -4.078 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.075 -5.394 -2.889 1.00 0.00 H new ATOM 29 N ARG A 3 -5.996 -4.237 -2.260 1.00 0.00 N ATOM 30 CA ARG A 3 -6.096 -2.833 -1.777 1.00 0.00 C ATOM 31 C ARG A 3 -5.785 -2.765 -0.278 1.00 0.00 C ATOM 32 O ARG A 3 -6.452 -3.377 0.534 1.00 0.00 O ATOM 33 CB ARG A 3 -7.552 -2.451 -2.054 1.00 0.00 C ATOM 34 CG ARG A 3 -8.008 -1.331 -1.109 1.00 0.00 C ATOM 35 CD ARG A 3 -6.986 -0.192 -1.109 1.00 0.00 C ATOM 36 NE ARG A 3 -7.293 0.594 0.121 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.807 1.789 0.019 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.999 1.947 -0.488 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.129 2.828 0.426 1.00 0.00 N ATOM 0 H ARG A 3 -6.254 -4.948 -1.575 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.391 -2.161 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.657 -2.126 -3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.193 -3.324 -1.927 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.982 -0.955 -1.422 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.127 -1.723 -0.099 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.966 -0.576 -1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.078 0.422 -2.005 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.101 0.198 1.041 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.530 1.136 -0.805 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.400 2.882 -0.567 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.198 2.705 0.824 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.531 3.762 0.346 1.00 0.00 H new ATOM 53 N ILE A 4 -4.779 -2.022 0.091 1.00 0.00 N ATOM 54 CA ILE A 4 -4.422 -1.906 1.533 1.00 0.00 C ATOM 55 C ILE A 4 -4.984 -0.600 2.107 1.00 0.00 C ATOM 56 O ILE A 4 -5.078 0.400 1.424 1.00 0.00 O ATOM 57 CB ILE A 4 -2.895 -1.906 1.562 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.384 -3.334 1.362 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.412 -1.379 2.914 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.837 -4.205 2.535 1.00 0.00 C ATOM 0 H ILE A 4 -4.187 -1.489 -0.546 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.834 -2.716 2.134 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.515 -1.267 0.765 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.765 -3.740 0.425 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.296 -3.336 1.292 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.322 -1.378 2.936 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.778 -0.363 3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.791 -2.020 3.711 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.474 -5.223 2.394 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.435 -3.802 3.464 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.926 -4.212 2.584 1.00 0.00 H new ATOM 72 N GLY A 5 -5.374 -0.610 3.353 1.00 0.00 N ATOM 73 CA GLY A 5 -5.953 0.618 3.972 1.00 0.00 C ATOM 74 C GLY A 5 -4.892 1.717 4.110 1.00 0.00 C ATOM 75 O GLY A 5 -4.983 2.744 3.467 1.00 0.00 O ATOM 0 H GLY A 5 -5.316 -1.419 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.781 0.981 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.362 0.377 4.953 1.00 0.00 H new ATOM 79 N PRO A 6 -3.926 1.477 4.960 1.00 0.00 N ATOM 80 CA PRO A 6 -2.852 2.477 5.196 1.00 0.00 C ATOM 81 C PRO A 6 -1.844 2.540 4.047 1.00 0.00 C ATOM 82 O PRO A 6 -0.748 3.030 4.215 1.00 0.00 O ATOM 83 CB PRO A 6 -2.172 1.986 6.464 1.00 0.00 C ATOM 84 CG PRO A 6 -2.457 0.518 6.523 1.00 0.00 C ATOM 85 CD PRO A 6 -3.746 0.272 5.775 1.00 0.00 C ATOM 0 HA PRO A 6 -3.257 3.486 5.276 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.099 2.177 6.434 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.563 2.498 7.343 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.641 -0.049 6.075 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.546 0.186 7.558 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.682 -0.622 5.155 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.582 0.126 6.459 1.00 0.00 H new ATOM 93 N CYS A 7 -2.193 2.082 2.881 1.00 0.00 N ATOM 94 CA CYS A 7 -1.232 2.164 1.752 1.00 0.00 C ATOM 95 C CYS A 7 -1.526 3.441 0.974 1.00 0.00 C ATOM 96 O CYS A 7 -0.651 4.045 0.385 1.00 0.00 O ATOM 97 CB CYS A 7 -1.500 0.922 0.914 1.00 0.00 C ATOM 98 SG CYS A 7 -0.204 -0.302 1.234 1.00 0.00 S ATOM 0 H CYS A 7 -3.094 1.658 2.662 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.187 2.198 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.478 0.507 1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.520 1.180 -0.145 1.00 0.00 H new ATOM 103 N ASP A 8 -2.752 3.883 1.018 1.00 0.00 N ATOM 104 CA ASP A 8 -3.113 5.153 0.340 1.00 0.00 C ATOM 105 C ASP A 8 -2.853 6.293 1.323 1.00 0.00 C ATOM 106 O ASP A 8 -2.649 7.430 0.946 1.00 0.00 O ATOM 107 CB ASP A 8 -4.605 5.035 0.020 1.00 0.00 C ATOM 108 CG ASP A 8 -5.008 6.146 -0.952 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.254 6.399 -1.877 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.064 6.724 -0.755 1.00 0.00 O ATOM 0 H ASP A 8 -3.521 3.415 1.497 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.541 5.343 -0.568 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.818 4.060 -0.417 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.191 5.108 0.936 1.00 0.00 H new ATOM 115 N GLN A 9 -2.837 5.973 2.593 1.00 0.00 N ATOM 116 CA GLN A 9 -2.566 7.004 3.632 1.00 0.00 C ATOM 117 C GLN A 9 -1.054 7.122 3.836 1.00 0.00 C ATOM 118 O GLN A 9 -0.511 8.207 3.906 1.00 0.00 O ATOM 119 CB GLN A 9 -3.242 6.481 4.901 1.00 0.00 C ATOM 120 CG GLN A 9 -4.370 7.431 5.306 1.00 0.00 C ATOM 121 CD GLN A 9 -5.527 7.305 4.312 1.00 0.00 C ATOM 122 OE1 GLN A 9 -5.638 6.317 3.613 1.00 0.00 O ATOM 123 NE2 GLN A 9 -6.400 8.270 4.221 1.00 0.00 N ATOM 0 H GLN A 9 -3.002 5.033 2.954 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.941 7.990 3.359 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.639 5.481 4.729 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.513 6.400 5.707 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.714 7.195 6.313 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.005 8.458 5.327 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.307 9.099 4.808 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.176 8.195 3.563 1.00 0.00 H new ATOM 132 N VAL A 10 -0.363 6.012 3.915 1.00 0.00 N ATOM 133 CA VAL A 10 1.118 6.080 4.093 1.00 0.00 C ATOM 134 C VAL A 10 1.798 6.083 2.716 1.00 0.00 C ATOM 135 O VAL A 10 2.995 5.915 2.597 1.00 0.00 O ATOM 136 CB VAL A 10 1.485 4.817 4.887 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.701 3.639 3.932 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.772 5.070 5.677 1.00 0.00 C ATOM 0 H VAL A 10 -0.756 5.072 3.865 1.00 0.00 H new ATOM 0 HA VAL A 10 1.441 6.982 4.613 1.00 0.00 H new ATOM 0 HB VAL A 10 0.671 4.578 5.571 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.961 2.749 4.505 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.786 3.454 3.369 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.510 3.875 3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.034 4.175 6.241 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.580 5.314 4.987 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.619 5.901 6.365 1.00 0.00 H new ATOM 148 N CYS A 11 1.028 6.270 1.680 1.00 0.00 N ATOM 149 CA CYS A 11 1.595 6.283 0.302 1.00 0.00 C ATOM 150 C CYS A 11 2.558 7.463 0.106 1.00 0.00 C ATOM 151 O CYS A 11 3.605 7.306 -0.491 1.00 0.00 O ATOM 152 CB CYS A 11 0.381 6.434 -0.616 1.00 0.00 C ATOM 153 SG CYS A 11 0.633 5.455 -2.117 1.00 0.00 S ATOM 0 H CYS A 11 0.020 6.416 1.730 1.00 0.00 H new ATOM 0 HA CYS A 11 2.170 5.381 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.521 6.104 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.235 7.483 -0.874 1.00 0.00 H new ATOM 158 N PRO A 12 2.176 8.614 0.605 1.00 0.00 N ATOM 159 CA PRO A 12 3.033 9.816 0.458 1.00 0.00 C ATOM 160 C PRO A 12 4.217 9.769 1.431 1.00 0.00 C ATOM 161 O PRO A 12 4.975 10.712 1.541 1.00 0.00 O ATOM 162 CB PRO A 12 2.095 10.970 0.796 1.00 0.00 C ATOM 163 CG PRO A 12 1.033 10.376 1.668 1.00 0.00 C ATOM 164 CD PRO A 12 0.937 8.907 1.338 1.00 0.00 C ATOM 0 HA PRO A 12 3.471 9.904 -0.536 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.626 11.770 1.313 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.665 11.404 -0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.280 10.516 2.720 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.077 10.870 1.496 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.857 8.302 2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.057 8.693 0.732 1.00 0.00 H new ATOM 172 N ARG A 13 4.388 8.681 2.132 1.00 0.00 N ATOM 173 CA ARG A 13 5.529 8.585 3.088 1.00 0.00 C ATOM 174 C ARG A 13 6.792 8.123 2.356 1.00 0.00 C ATOM 175 O ARG A 13 6.789 7.934 1.155 1.00 0.00 O ATOM 176 CB ARG A 13 5.092 7.546 4.121 1.00 0.00 C ATOM 177 CG ARG A 13 3.964 8.125 4.978 1.00 0.00 C ATOM 178 CD ARG A 13 4.498 8.448 6.376 1.00 0.00 C ATOM 179 NE ARG A 13 3.837 9.728 6.752 1.00 0.00 N ATOM 180 CZ ARG A 13 4.121 10.824 6.104 1.00 0.00 C ATOM 181 NH1 ARG A 13 5.314 10.998 5.605 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.209 11.746 5.951 1.00 0.00 N ATOM 0 H ARG A 13 3.789 7.857 2.085 1.00 0.00 H new ATOM 0 HA ARG A 13 5.765 9.543 3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.754 6.639 3.620 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.936 7.267 4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.565 9.026 4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.143 7.412 5.047 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.256 7.655 7.084 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.583 8.550 6.371 1.00 0.00 H new ATOM 0 HE ARG A 13 3.162 9.748 7.516 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.026 10.277 5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.535 11.855 5.099 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.275 11.609 6.338 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.430 12.603 5.444 1.00 0.00 H new ATOM 196 N ILE A 14 7.872 7.945 3.066 1.00 0.00 N ATOM 197 CA ILE A 14 9.134 7.501 2.403 1.00 0.00 C ATOM 198 C ILE A 14 8.899 6.219 1.601 1.00 0.00 C ATOM 199 O ILE A 14 7.778 5.832 1.338 1.00 0.00 O ATOM 200 CB ILE A 14 10.124 7.241 3.539 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.516 6.255 4.541 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.444 8.557 4.247 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.463 6.088 5.731 1.00 0.00 C ATOM 0 H ILE A 14 7.937 8.087 4.074 1.00 0.00 H new ATOM 0 HA ILE A 14 9.505 8.250 1.704 1.00 0.00 H new ATOM 0 HB ILE A 14 11.040 6.816 3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.547 6.618 4.882 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.345 5.292 4.061 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.150 8.372 5.057 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.884 9.256 3.535 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.527 8.983 4.655 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.031 5.386 6.444 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.422 5.706 5.382 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.612 7.053 6.216 1.00 0.00 H new ATOM 215 N VAL A 15 9.956 5.564 1.204 1.00 0.00 N ATOM 216 CA VAL A 15 9.809 4.311 0.411 1.00 0.00 C ATOM 217 C VAL A 15 9.508 3.103 1.309 1.00 0.00 C ATOM 218 O VAL A 15 8.662 2.295 0.979 1.00 0.00 O ATOM 219 CB VAL A 15 11.151 4.119 -0.290 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.204 2.715 -0.895 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.301 5.160 -1.401 1.00 0.00 C ATOM 0 H VAL A 15 10.918 5.844 1.396 1.00 0.00 H new ATOM 0 HA VAL A 15 8.977 4.388 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 15 11.961 4.240 0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.161 2.571 -1.398 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.095 1.973 -0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.394 2.599 -1.616 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.260 5.023 -1.901 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.494 5.040 -2.124 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.257 6.160 -0.971 1.00 0.00 H new ATOM 231 N PRO A 16 10.215 2.996 2.409 1.00 0.00 N ATOM 232 CA PRO A 16 10.001 1.845 3.321 1.00 0.00 C ATOM 233 C PRO A 16 8.653 1.972 4.031 1.00 0.00 C ATOM 234 O PRO A 16 8.181 1.045 4.660 1.00 0.00 O ATOM 235 CB PRO A 16 11.167 1.934 4.300 1.00 0.00 C ATOM 236 CG PRO A 16 11.584 3.369 4.281 1.00 0.00 C ATOM 237 CD PRO A 16 11.252 3.910 2.912 1.00 0.00 C ATOM 0 HA PRO A 16 9.973 0.885 2.806 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.866 1.624 5.301 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.986 1.282 3.998 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.062 3.932 5.055 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.651 3.463 4.484 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.888 4.936 2.966 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.127 3.916 2.262 1.00 0.00 H new ATOM 245 N GLU A 17 8.019 3.107 3.921 1.00 0.00 N ATOM 246 CA GLU A 17 6.692 3.283 4.572 1.00 0.00 C ATOM 247 C GLU A 17 5.609 2.664 3.685 1.00 0.00 C ATOM 248 O GLU A 17 4.544 2.301 4.144 1.00 0.00 O ATOM 249 CB GLU A 17 6.501 4.795 4.683 1.00 0.00 C ATOM 250 CG GLU A 17 6.324 5.181 6.153 1.00 0.00 C ATOM 251 CD GLU A 17 7.425 4.528 6.990 1.00 0.00 C ATOM 252 OE1 GLU A 17 8.385 4.054 6.405 1.00 0.00 O ATOM 253 OE2 GLU A 17 7.289 4.514 8.203 1.00 0.00 O ATOM 0 H GLU A 17 8.363 3.919 3.409 1.00 0.00 H new ATOM 0 HA GLU A 17 6.631 2.801 5.548 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.362 5.313 4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.629 5.105 4.107 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.364 6.265 6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.345 4.861 6.508 1.00 0.00 H new ATOM 260 N ARG A 18 5.885 2.535 2.415 1.00 0.00 N ATOM 261 CA ARG A 18 4.887 1.933 1.484 1.00 0.00 C ATOM 262 C ARG A 18 5.213 0.454 1.265 1.00 0.00 C ATOM 263 O ARG A 18 4.353 -0.401 1.340 1.00 0.00 O ATOM 264 CB ARG A 18 5.042 2.713 0.178 1.00 0.00 C ATOM 265 CG ARG A 18 3.683 3.268 -0.250 1.00 0.00 C ATOM 266 CD ARG A 18 3.541 3.154 -1.770 1.00 0.00 C ATOM 267 NE ARG A 18 4.550 4.100 -2.322 1.00 0.00 N ATOM 268 CZ ARG A 18 5.462 3.671 -3.150 1.00 0.00 C ATOM 269 NH1 ARG A 18 6.558 3.130 -2.693 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.278 3.785 -4.438 1.00 0.00 N ATOM 0 H ARG A 18 6.762 2.822 1.981 1.00 0.00 H new ATOM 0 HA ARG A 18 3.869 1.988 1.870 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.754 3.528 0.311 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.443 2.064 -0.600 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.882 2.718 0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.590 4.310 0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.728 2.135 -2.109 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.534 3.418 -2.093 1.00 0.00 H new ATOM 0 HE ARG A 18 4.528 5.084 -2.053 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.702 3.042 -1.687 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.270 2.795 -3.342 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.422 4.209 -4.795 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.990 3.450 -5.087 1.00 0.00 H new ATOM 284 N HIS A 19 6.454 0.148 0.998 1.00 0.00 N ATOM 285 CA HIS A 19 6.843 -1.275 0.781 1.00 0.00 C ATOM 286 C HIS A 19 6.451 -2.117 2.000 1.00 0.00 C ATOM 287 O HIS A 19 6.091 -3.270 1.880 1.00 0.00 O ATOM 288 CB HIS A 19 8.363 -1.242 0.620 1.00 0.00 C ATOM 289 CG HIS A 19 8.773 -2.139 -0.514 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.962 -3.161 -0.981 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.910 -2.179 -1.281 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.617 -3.769 -1.988 1.00 0.00 C ATOM 293 NE2 HIS A 19 9.809 -3.210 -2.212 1.00 0.00 N ATOM 0 H HIS A 19 7.215 0.822 0.921 1.00 0.00 H new ATOM 0 HA HIS A 19 6.349 -1.717 -0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.696 -0.222 0.428 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.843 -1.565 1.544 1.00 0.00 H new ATOM 0 HD2 HIS A 19 10.754 -1.513 -1.179 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.226 -4.607 -2.547 1.00 0.00 H new ATOM 0 HE2 HIS A 19 10.498 -3.480 -2.914 1.00 0.00 H new ATOM 301 N GLU A 20 6.522 -1.545 3.171 1.00 0.00 N ATOM 302 CA GLU A 20 6.157 -2.307 4.400 1.00 0.00 C ATOM 303 C GLU A 20 4.639 -2.293 4.597 1.00 0.00 C ATOM 304 O GLU A 20 4.087 -3.107 5.311 1.00 0.00 O ATOM 305 CB GLU A 20 6.853 -1.568 5.543 1.00 0.00 C ATOM 306 CG GLU A 20 6.946 -2.484 6.765 1.00 0.00 C ATOM 307 CD GLU A 20 7.092 -1.635 8.029 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.196 -1.191 8.296 1.00 0.00 O ATOM 309 OE2 GLU A 20 6.097 -1.445 8.709 1.00 0.00 O ATOM 0 H GLU A 20 6.817 -0.582 3.330 1.00 0.00 H new ATOM 0 HA GLU A 20 6.461 -3.352 4.345 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.850 -1.255 5.233 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.299 -0.664 5.795 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.055 -3.108 6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.798 -3.156 6.665 1.00 0.00 H new ATOM 316 N CYS A 21 3.960 -1.370 3.971 1.00 0.00 N ATOM 317 CA CYS A 21 2.478 -1.299 4.123 1.00 0.00 C ATOM 318 C CYS A 21 1.825 -2.588 3.617 1.00 0.00 C ATOM 319 O CYS A 21 0.928 -3.124 4.236 1.00 0.00 O ATOM 320 CB CYS A 21 2.047 -0.114 3.259 1.00 0.00 C ATOM 321 SG CYS A 21 0.238 -0.049 3.190 1.00 0.00 S ATOM 0 H CYS A 21 4.368 -0.662 3.361 1.00 0.00 H new ATOM 0 HA CYS A 21 2.180 -1.180 5.165 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.440 0.815 3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.457 -0.214 2.254 1.00 0.00 H new ATOM 326 N CYS A 22 2.264 -3.085 2.493 1.00 0.00 N ATOM 327 CA CYS A 22 1.662 -4.334 1.947 1.00 0.00 C ATOM 328 C CYS A 22 2.150 -5.550 2.740 1.00 0.00 C ATOM 329 O CYS A 22 1.493 -6.570 2.794 1.00 0.00 O ATOM 330 CB CYS A 22 2.146 -4.405 0.498 1.00 0.00 C ATOM 331 SG CYS A 22 0.970 -3.542 -0.574 1.00 0.00 S ATOM 0 H CYS A 22 3.012 -2.681 1.930 1.00 0.00 H new ATOM 0 HA CYS A 22 0.574 -4.332 2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.134 -3.952 0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.243 -5.445 0.186 1.00 0.00 H new ATOM 336 N ARG A 23 3.295 -5.449 3.358 1.00 0.00 N ATOM 337 CA ARG A 23 3.819 -6.601 4.148 1.00 0.00 C ATOM 338 C ARG A 23 3.204 -6.603 5.550 1.00 0.00 C ATOM 339 O ARG A 23 3.193 -7.608 6.234 1.00 0.00 O ATOM 340 CB ARG A 23 5.329 -6.374 4.224 1.00 0.00 C ATOM 341 CG ARG A 23 6.025 -7.208 3.148 1.00 0.00 C ATOM 342 CD ARG A 23 7.522 -6.892 3.147 1.00 0.00 C ATOM 343 NE ARG A 23 8.120 -7.868 4.099 1.00 0.00 N ATOM 344 CZ ARG A 23 9.249 -7.594 4.692 1.00 0.00 C ATOM 345 NH1 ARG A 23 10.339 -7.460 3.988 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.288 -7.454 5.988 1.00 0.00 N ATOM 0 H ARG A 23 3.890 -4.620 3.351 1.00 0.00 H new ATOM 0 HA ARG A 23 3.574 -7.561 3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.556 -5.317 4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.700 -6.651 5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.867 -8.270 3.337 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.596 -6.991 2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.948 -7.001 2.150 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.709 -5.866 3.463 1.00 0.00 H new ATOM 0 HE ARG A 23 7.647 -8.752 4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.308 -7.569 2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.222 -7.246 4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.436 -7.559 6.538 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.171 -7.240 6.451 1.00 0.00 H new ATOM 360 N ALA A 24 2.691 -5.483 5.983 1.00 0.00 N ATOM 361 CA ALA A 24 2.074 -5.420 7.340 1.00 0.00 C ATOM 362 C ALA A 24 0.600 -5.820 7.266 1.00 0.00 C ATOM 363 O ALA A 24 -0.038 -6.067 8.269 1.00 0.00 O ATOM 364 CB ALA A 24 2.215 -3.958 7.768 1.00 0.00 C ATOM 0 H ALA A 24 2.672 -4.610 5.457 1.00 0.00 H new ATOM 0 HA ALA A 24 2.551 -6.099 8.046 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.784 -3.826 8.760 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.270 -3.686 7.792 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.692 -3.319 7.057 1.00 0.00 H new ATOM 370 N HIS A 25 0.055 -5.884 6.082 1.00 0.00 N ATOM 371 CA HIS A 25 -1.379 -6.267 5.939 1.00 0.00 C ATOM 372 C HIS A 25 -1.500 -7.567 5.140 1.00 0.00 C ATOM 373 O HIS A 25 -2.386 -7.725 4.324 1.00 0.00 O ATOM 374 CB HIS A 25 -2.022 -5.108 5.177 1.00 0.00 C ATOM 375 CG HIS A 25 -2.578 -4.111 6.155 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.762 -3.331 6.959 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.866 -3.756 6.471 1.00 0.00 C ATOM 378 CE1 HIS A 25 -2.559 -2.550 7.712 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.852 -2.770 7.454 1.00 0.00 N ATOM 0 H HIS A 25 0.541 -5.688 5.207 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.860 -6.440 6.902 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.285 -4.629 4.533 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.816 -5.480 4.530 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.755 -4.177 6.025 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.198 -1.834 8.435 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.656 -2.313 7.885 1.00 0.00 H new ATOM 387 N GLY A 26 -0.613 -8.498 5.366 1.00 0.00 N ATOM 388 CA GLY A 26 -0.678 -9.784 4.616 1.00 0.00 C ATOM 389 C GLY A 26 -0.943 -9.498 3.138 1.00 0.00 C ATOM 390 O GLY A 26 -1.964 -9.873 2.596 1.00 0.00 O ATOM 0 H GLY A 26 0.152 -8.424 6.036 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.258 -10.331 4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.468 -10.415 5.023 1.00 0.00 H new ATOM 394 N ARG A 27 -0.032 -8.834 2.481 1.00 0.00 N ATOM 395 CA ARG A 27 -0.231 -8.522 1.036 1.00 0.00 C ATOM 396 C ARG A 27 1.030 -8.867 0.240 1.00 0.00 C ATOM 397 O ARG A 27 1.788 -9.742 0.608 1.00 0.00 O ATOM 398 CB ARG A 27 -0.504 -7.018 0.989 1.00 0.00 C ATOM 399 CG ARG A 27 -1.822 -6.759 0.257 1.00 0.00 C ATOM 400 CD ARG A 27 -2.995 -7.064 1.191 1.00 0.00 C ATOM 401 NE ARG A 27 -3.796 -8.098 0.479 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.328 -9.087 1.145 1.00 0.00 C ATOM 403 NH1 ARG A 27 -4.619 -8.940 2.408 1.00 0.00 N ATOM 404 NH2 ARG A 27 -4.567 -10.222 0.547 1.00 0.00 N ATOM 0 H ARG A 27 0.842 -8.494 2.882 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.047 -9.097 0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.553 -6.615 2.001 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.313 -6.505 0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.868 -5.722 -0.075 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.883 -7.382 -0.635 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.646 -7.431 2.156 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.588 -6.170 1.385 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.929 -8.034 -0.530 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.431 -8.053 2.875 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.035 -9.712 2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.338 -10.336 -0.440 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.983 -10.995 1.067 1.00 0.00 H new ATOM 418 N SER A 28 1.259 -8.187 -0.852 1.00 0.00 N ATOM 419 CA SER A 28 2.470 -8.480 -1.674 1.00 0.00 C ATOM 420 C SER A 28 3.356 -7.232 -1.773 1.00 0.00 C ATOM 421 O SER A 28 3.662 -6.600 -0.781 1.00 0.00 O ATOM 422 CB SER A 28 1.922 -8.874 -3.045 1.00 0.00 C ATOM 423 OG SER A 28 1.048 -9.985 -2.899 1.00 0.00 O ATOM 0 H SER A 28 0.661 -7.442 -1.210 1.00 0.00 H new ATOM 0 HA SER A 28 3.090 -9.267 -1.244 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.390 -8.034 -3.492 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.741 -9.127 -3.718 1.00 0.00 H new ATOM 0 HG SER A 28 0.193 -9.789 -3.336 1.00 0.00 H new ATOM 429 N GLY A 29 3.776 -6.868 -2.957 1.00 0.00 N ATOM 430 CA GLY A 29 4.640 -5.662 -3.102 1.00 0.00 C ATOM 431 C GLY A 29 3.785 -4.469 -3.532 1.00 0.00 C ATOM 432 O GLY A 29 2.943 -4.579 -4.402 1.00 0.00 O ATOM 0 H GLY A 29 3.558 -7.353 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.139 -5.444 -2.158 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.421 -5.848 -3.840 1.00 0.00 H new ATOM 436 N TYR A 30 3.993 -3.330 -2.929 1.00 0.00 N ATOM 437 CA TYR A 30 3.192 -2.127 -3.301 1.00 0.00 C ATOM 438 C TYR A 30 3.026 -2.050 -4.823 1.00 0.00 C ATOM 439 O TYR A 30 3.982 -2.159 -5.566 1.00 0.00 O ATOM 440 CB TYR A 30 4.009 -0.939 -2.790 1.00 0.00 C ATOM 441 CG TYR A 30 5.242 -0.773 -3.644 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.334 -1.632 -3.470 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.295 0.238 -4.611 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.478 -1.480 -4.262 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.439 0.391 -5.405 1.00 0.00 C ATOM 446 CZ TYR A 30 7.530 -0.468 -5.230 1.00 0.00 C ATOM 447 OH TYR A 30 8.658 -0.318 -6.010 1.00 0.00 O ATOM 0 H TYR A 30 4.684 -3.180 -2.194 1.00 0.00 H new ATOM 0 HA TYR A 30 2.189 -2.149 -2.874 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.408 -0.030 -2.820 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.293 -1.099 -1.750 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.294 -2.412 -2.724 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.453 0.901 -4.745 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.320 -2.142 -4.127 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.479 1.171 -6.151 1.00 0.00 H new ATOM 0 HH TYR A 30 8.529 0.429 -6.631 1.00 0.00 H new ATOM 457 N ALA A 31 1.822 -1.866 -5.290 1.00 0.00 N ATOM 458 CA ALA A 31 1.599 -1.785 -6.764 1.00 0.00 C ATOM 459 C ALA A 31 1.504 -0.332 -7.214 1.00 0.00 C ATOM 460 O ALA A 31 2.272 0.129 -8.036 1.00 0.00 O ATOM 461 CB ALA A 31 0.257 -2.472 -7.013 1.00 0.00 C ATOM 0 H ALA A 31 0.984 -1.768 -4.717 1.00 0.00 H new ATOM 0 HA ALA A 31 2.418 -2.250 -7.312 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.029 -2.449 -8.079 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.310 -3.507 -6.675 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.526 -1.950 -6.463 1.00 0.00 H new ATOM 467 N TYR A 32 0.544 0.382 -6.703 1.00 0.00 N ATOM 468 CA TYR A 32 0.369 1.796 -7.127 1.00 0.00 C ATOM 469 C TYR A 32 -0.789 2.437 -6.359 1.00 0.00 C ATOM 470 O TYR A 32 -1.749 1.781 -6.008 1.00 0.00 O ATOM 471 CB TYR A 32 0.030 1.697 -8.615 1.00 0.00 C ATOM 472 CG TYR A 32 -0.966 0.576 -8.828 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.335 0.819 -8.670 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.521 -0.708 -9.177 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.259 -0.214 -8.862 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.446 -1.741 -9.369 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.815 -1.493 -9.213 1.00 0.00 C ATOM 478 OH TYR A 32 -3.727 -2.512 -9.403 1.00 0.00 O ATOM 0 H TYR A 32 -0.127 0.048 -6.011 1.00 0.00 H new ATOM 0 HA TYR A 32 1.251 2.408 -6.937 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.386 2.640 -8.969 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.934 1.510 -9.194 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.679 1.806 -8.399 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.535 -0.899 -9.298 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.315 -0.024 -8.739 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.104 -2.729 -9.638 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.252 -3.335 -9.643 1.00 0.00 H new ATOM 488 N CYS A 33 -0.716 3.713 -6.105 1.00 0.00 N ATOM 489 CA CYS A 33 -1.822 4.387 -5.369 1.00 0.00 C ATOM 490 C CYS A 33 -2.825 4.977 -6.364 1.00 0.00 C ATOM 491 O CYS A 33 -2.520 5.895 -7.099 1.00 0.00 O ATOM 492 CB CYS A 33 -1.148 5.497 -4.565 1.00 0.00 C ATOM 493 SG CYS A 33 -1.236 5.104 -2.800 1.00 0.00 S ATOM 0 H CYS A 33 0.060 4.318 -6.374 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.372 3.700 -4.726 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.108 5.603 -4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.638 6.451 -4.761 1.00 0.00 H new ATOM 498 N SER A 34 -4.019 4.453 -6.395 1.00 0.00 N ATOM 499 CA SER A 34 -5.040 4.980 -7.345 1.00 0.00 C ATOM 500 C SER A 34 -6.054 5.854 -6.601 1.00 0.00 C ATOM 501 O SER A 34 -6.130 5.837 -5.389 1.00 0.00 O ATOM 502 CB SER A 34 -5.717 3.737 -7.928 1.00 0.00 C ATOM 503 OG SER A 34 -7.033 3.625 -7.402 1.00 0.00 O ATOM 0 H SER A 34 -4.332 3.683 -5.804 1.00 0.00 H new ATOM 0 HA SER A 34 -4.600 5.604 -8.123 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.753 3.805 -9.015 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.139 2.846 -7.683 1.00 0.00 H new ATOM 0 HG SER A 34 -7.216 2.690 -7.174 1.00 0.00 H new ATOM 509 N GLY A 35 -6.832 6.618 -7.318 1.00 0.00 N ATOM 510 CA GLY A 35 -7.838 7.493 -6.652 1.00 0.00 C ATOM 511 C GLY A 35 -8.850 6.628 -5.899 1.00 0.00 C ATOM 512 O GLY A 35 -9.524 5.799 -6.476 1.00 0.00 O ATOM 0 H GLY A 35 -6.814 6.674 -8.336 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.342 8.175 -5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.349 8.107 -7.394 1.00 0.00 H new ATOM 516 N GLY A 36 -8.962 6.816 -4.613 1.00 0.00 N ATOM 517 CA GLY A 36 -9.931 6.006 -3.823 1.00 0.00 C ATOM 518 C GLY A 36 -9.169 5.106 -2.849 1.00 0.00 C ATOM 519 O GLY A 36 -9.705 4.654 -1.857 1.00 0.00 O ATOM 0 H GLY A 36 -8.424 7.496 -4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.608 6.662 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.544 5.401 -4.490 1.00 0.00 H new ATOM 523 N GLY A 37 -7.921 4.842 -3.124 1.00 0.00 N ATOM 524 CA GLY A 37 -7.127 3.970 -2.213 1.00 0.00 C ATOM 525 C GLY A 37 -5.913 3.418 -2.961 1.00 0.00 C ATOM 526 O GLY A 37 -5.737 3.657 -4.139 1.00 0.00 O ATOM 0 H GLY A 37 -7.417 5.192 -3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.802 4.538 -1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.745 3.150 -1.847 1.00 0.00 H new ATOM 530 N MET A 38 -5.076 2.679 -2.287 1.00 0.00 N ATOM 531 CA MET A 38 -3.875 2.108 -2.960 1.00 0.00 C ATOM 532 C MET A 38 -4.125 0.640 -3.316 1.00 0.00 C ATOM 533 O MET A 38 -5.073 0.035 -2.857 1.00 0.00 O ATOM 534 CB MET A 38 -2.749 2.231 -1.934 1.00 0.00 C ATOM 535 CG MET A 38 -1.470 1.607 -2.499 1.00 0.00 C ATOM 536 SD MET A 38 -0.025 2.394 -1.744 1.00 0.00 S ATOM 537 CE MET A 38 1.147 1.049 -2.045 1.00 0.00 C ATOM 0 H MET A 38 -5.172 2.446 -1.299 1.00 0.00 H new ATOM 0 HA MET A 38 -3.633 2.625 -3.889 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.578 3.280 -1.691 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.031 1.731 -1.007 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.458 0.535 -2.301 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.440 1.731 -3.581 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.828 0.963 -1.198 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.603 0.113 -2.169 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.718 1.259 -2.950 1.00 0.00 H new ATOM 547 N TYR A 39 -3.286 0.062 -4.130 1.00 0.00 N ATOM 548 CA TYR A 39 -3.484 -1.364 -4.513 1.00 0.00 C ATOM 549 C TYR A 39 -2.143 -2.100 -4.539 1.00 0.00 C ATOM 550 O TYR A 39 -1.115 -1.526 -4.842 1.00 0.00 O ATOM 551 CB TYR A 39 -4.097 -1.310 -5.913 1.00 0.00 C ATOM 552 CG TYR A 39 -5.433 -0.613 -5.844 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.493 0.783 -5.768 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.612 -1.366 -5.852 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.734 1.427 -5.700 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.853 -0.723 -5.784 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.915 0.673 -5.707 1.00 0.00 C ATOM 558 OH TYR A 39 -9.138 1.307 -5.638 1.00 0.00 O ATOM 0 H TYR A 39 -2.472 0.515 -4.546 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.120 -1.898 -3.807 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.432 -0.779 -6.594 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.220 -2.318 -6.308 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.582 1.363 -5.762 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.564 -2.443 -5.911 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.781 2.504 -5.642 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.763 -1.304 -5.791 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.854 0.639 -5.655 1.00 0.00 H new ATOM 568 N CYS A 40 -2.145 -3.366 -4.226 1.00 0.00 N ATOM 569 CA CYS A 40 -0.868 -4.138 -4.235 1.00 0.00 C ATOM 570 C CYS A 40 -0.951 -5.284 -5.247 1.00 0.00 C ATOM 571 O CYS A 40 -1.976 -5.512 -5.858 1.00 0.00 O ATOM 572 CB CYS A 40 -0.719 -4.683 -2.814 1.00 0.00 C ATOM 573 SG CYS A 40 1.016 -4.582 -2.306 1.00 0.00 S ATOM 0 H CYS A 40 -2.974 -3.900 -3.965 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.016 -3.522 -4.523 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.344 -4.112 -2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.061 -5.717 -2.772 1.00 0.00 H new ATOM 578 N ASN A 41 0.119 -6.006 -5.430 1.00 0.00 N ATOM 579 CA ASN A 41 0.098 -7.137 -6.403 1.00 0.00 C ATOM 580 C ASN A 41 -0.613 -8.347 -5.792 1.00 0.00 C ATOM 581 O ASN A 41 -0.960 -8.278 -4.625 1.00 0.00 O ATOM 582 CB ASN A 41 1.569 -7.456 -6.670 1.00 0.00 C ATOM 583 CG ASN A 41 2.326 -6.160 -6.965 1.00 0.00 C ATOM 584 OD1 ASN A 41 1.734 -5.106 -7.070 1.00 0.00 O ATOM 585 ND2 ASN A 41 3.624 -6.196 -7.103 1.00 0.00 N ATOM 586 OXT ASN A 41 -0.797 -9.322 -6.502 1.00 0.00 O ATOM 0 H ASN A 41 1.007 -5.863 -4.949 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.437 -6.885 -7.319 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.006 -7.957 -5.806 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.656 -8.141 -7.513 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.140 -5.338 -7.299 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.122 -7.082 -7.015 1.00 0.00 H new TER 593 ASN A 41