USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 THR OG1 : rot 180:sc= -0.0273 USER MOD Set 1.2: A 7 GLN : amide:sc= -0.174 X(o=-0.2,f=-0.18) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= -0.246 (180deg=-0.246) USER MOD Single : A 9 MET CE :methyl -169:sc= -0.399 (180deg=-0.542) USER MOD Single : A 11 SER OG : rot 85:sc= 1.02 USER MOD Single : A 14 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-2.5) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0116 USER MOD Single : A 16 MET CE :methyl -127:sc= -0.0854 (180deg=-0.443) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.282 X(o=-0.28,f=-0.028) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 174:sc= -0.296 (180deg=-0.401) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -88:sc= 0.19 USER MOD Single : A 33 THR OG1 : rot -76:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.541 2.425 11.364 1.00 5.78 N ATOM 2 CA ASP A 1 -9.618 1.377 10.913 1.00 4.77 C ATOM 3 C ASP A 1 -8.216 1.771 11.371 1.00 3.61 C ATOM 4 O ASP A 1 -7.776 2.876 11.041 1.00 4.00 O ATOM 5 CB ASP A 1 -9.684 1.136 9.401 1.00 5.75 C ATOM 6 CG ASP A 1 -11.008 0.519 9.009 1.00 6.79 C ATOM 7 OD1 ASP A 1 -11.138 -0.717 9.105 1.00 7.21 O ATOM 8 OD2 ASP A 1 -11.925 1.287 8.653 1.00 7.58 O ATOM 0 H1 ASP A 1 -11.509 2.187 11.067 1.00 5.78 H new ATOM 0 H2 ASP A 1 -10.505 2.497 12.401 1.00 5.78 H new ATOM 0 H3 ASP A 1 -10.265 3.335 10.944 1.00 5.78 H new ATOM 0 HA ASP A 1 -9.906 0.424 11.357 1.00 4.77 H new ATOM 0 HB2 ASP A 1 -9.547 2.079 8.872 1.00 5.75 H new ATOM 0 HB3 ASP A 1 -8.868 0.479 9.098 1.00 5.75 H new ATOM 15 N PRO A 2 -7.543 0.942 12.181 1.00 2.45 N ATOM 16 CA PRO A 2 -6.218 1.240 12.695 1.00 1.62 C ATOM 17 C PRO A 2 -5.221 1.153 11.547 1.00 1.51 C ATOM 18 O PRO A 2 -5.566 0.604 10.506 1.00 2.47 O ATOM 19 CB PRO A 2 -5.946 0.150 13.731 1.00 1.41 C ATOM 20 CG PRO A 2 -6.707 -1.053 13.176 1.00 1.90 C ATOM 21 CD PRO A 2 -7.934 -0.414 12.527 1.00 2.44 C ATOM 0 HA PRO A 2 -6.137 2.235 13.133 1.00 1.62 H new ATOM 0 HB2 PRO A 2 -4.880 -0.057 13.828 1.00 1.41 H new ATOM 0 HB3 PRO A 2 -6.307 0.434 14.719 1.00 1.41 H new ATOM 0 HG2 PRO A 2 -6.111 -1.609 12.452 1.00 1.90 H new ATOM 0 HG3 PRO A 2 -6.986 -1.753 13.964 1.00 1.90 H new ATOM 0 HD2 PRO A 2 -8.241 -0.970 11.641 1.00 2.44 H new ATOM 0 HD3 PRO A 2 -8.782 -0.413 13.212 1.00 2.44 H new ATOM 29 N MET A 3 -3.995 1.643 11.754 1.00 0.95 N ATOM 30 CA MET A 3 -2.918 1.565 10.777 1.00 0.72 C ATOM 31 C MET A 3 -3.209 2.473 9.580 1.00 0.63 C ATOM 32 O MET A 3 -4.333 2.599 9.093 1.00 0.99 O ATOM 33 CB MET A 3 -2.638 0.098 10.410 1.00 1.07 C ATOM 34 CG MET A 3 -1.288 -0.153 9.729 1.00 0.91 C ATOM 35 SD MET A 3 -0.779 -1.895 9.788 1.00 1.63 S ATOM 36 CE MET A 3 0.803 -1.884 8.922 1.00 1.32 C ATOM 0 H MET A 3 -3.724 2.111 12.619 1.00 0.95 H new ATOM 0 HA MET A 3 -1.993 1.945 11.210 1.00 0.72 H new ATOM 0 HB2 MET A 3 -2.688 -0.504 11.318 1.00 1.07 H new ATOM 0 HB3 MET A 3 -3.432 -0.254 9.751 1.00 1.07 H new ATOM 0 HG2 MET A 3 -1.346 0.168 8.689 1.00 0.91 H new ATOM 0 HG3 MET A 3 -0.525 0.460 10.209 1.00 0.91 H new ATOM 0 HE1 MET A 3 1.210 -2.895 8.895 1.00 1.32 H new ATOM 0 HE2 MET A 3 0.658 -1.524 7.903 1.00 1.32 H new ATOM 0 HE3 MET A 3 1.499 -1.226 9.443 1.00 1.32 H new ATOM 46 N THR A 4 -2.190 3.208 9.168 1.00 0.45 N ATOM 47 CA THR A 4 -2.309 4.225 8.161 1.00 0.37 C ATOM 48 C THR A 4 -2.086 3.683 6.763 1.00 0.31 C ATOM 49 O THR A 4 -1.416 2.672 6.549 1.00 0.31 O ATOM 50 CB THR A 4 -1.338 5.348 8.525 1.00 0.45 C ATOM 51 OG1 THR A 4 -0.225 4.823 9.224 1.00 0.99 O ATOM 52 CG2 THR A 4 -2.073 6.313 9.443 1.00 0.72 C ATOM 0 H THR A 4 -1.244 3.106 9.536 1.00 0.45 H new ATOM 0 HA THR A 4 -3.327 4.614 8.141 1.00 0.37 H new ATOM 0 HB THR A 4 -0.988 5.844 7.620 1.00 0.45 H new ATOM 0 HG1 THR A 4 0.391 5.550 9.451 1.00 0.99 H new ATOM 0 HG21 THR A 4 -1.406 7.129 9.722 1.00 0.72 H new ATOM 0 HG22 THR A 4 -2.943 6.717 8.925 1.00 0.72 H new ATOM 0 HG23 THR A 4 -2.397 5.786 10.340 1.00 0.72 H new ATOM 60 N CYS A 5 -2.655 4.411 5.807 1.00 0.31 N ATOM 61 CA CYS A 5 -2.343 4.272 4.405 1.00 0.32 C ATOM 62 C CYS A 5 -0.830 4.242 4.216 1.00 0.26 C ATOM 63 O CYS A 5 -0.328 3.329 3.567 1.00 0.26 O ATOM 64 CB CYS A 5 -2.982 5.418 3.627 1.00 0.42 C ATOM 65 SG CYS A 5 -2.550 5.407 1.880 1.00 0.41 S ATOM 0 H CYS A 5 -3.358 5.125 5.998 1.00 0.31 H new ATOM 0 HA CYS A 5 -2.747 3.335 4.023 1.00 0.32 H new ATOM 0 HB2 CYS A 5 -4.066 5.359 3.728 1.00 0.42 H new ATOM 0 HB3 CYS A 5 -2.672 6.366 4.067 1.00 0.42 H new ATOM 70 N GLU A 6 -0.104 5.180 4.844 1.00 0.29 N ATOM 71 CA GLU A 6 1.351 5.137 4.814 1.00 0.34 C ATOM 72 C GLU A 6 1.842 3.795 5.336 1.00 0.32 C ATOM 73 O GLU A 6 2.550 3.110 4.617 1.00 0.37 O ATOM 74 CB GLU A 6 2.002 6.284 5.612 1.00 0.49 C ATOM 75 CG GLU A 6 3.545 6.285 5.586 1.00 0.76 C ATOM 76 CD GLU A 6 4.145 6.664 4.245 1.00 2.35 C ATOM 77 OE1 GLU A 6 3.638 6.195 3.210 1.00 3.84 O ATOM 78 OE2 GLU A 6 5.089 7.483 4.225 1.00 3.01 O ATOM 0 H GLU A 6 -0.499 5.961 5.368 1.00 0.29 H new ATOM 0 HA GLU A 6 1.651 5.265 3.774 1.00 0.34 H new ATOM 0 HB2 GLU A 6 1.644 7.234 5.216 1.00 0.49 H new ATOM 0 HB3 GLU A 6 1.669 6.224 6.648 1.00 0.49 H new ATOM 0 HG2 GLU A 6 3.909 6.979 6.343 1.00 0.76 H new ATOM 0 HG3 GLU A 6 3.902 5.293 5.864 1.00 0.76 H new ATOM 85 N GLN A 7 1.488 3.407 6.568 1.00 0.32 N ATOM 86 CA GLN A 7 1.956 2.146 7.132 1.00 0.36 C ATOM 87 C GLN A 7 1.796 0.995 6.135 1.00 0.34 C ATOM 88 O GLN A 7 2.723 0.202 5.973 1.00 0.39 O ATOM 89 CB GLN A 7 1.257 1.809 8.463 1.00 0.46 C ATOM 90 CG GLN A 7 2.153 1.976 9.698 1.00 1.03 C ATOM 91 CD GLN A 7 2.228 3.419 10.174 1.00 1.15 C ATOM 92 OE1 GLN A 7 1.662 3.754 11.216 1.00 2.16 O ATOM 93 NE2 GLN A 7 2.904 4.281 9.426 1.00 0.99 N ATOM 0 H GLN A 7 0.883 3.948 7.186 1.00 0.32 H new ATOM 0 HA GLN A 7 3.018 2.274 7.342 1.00 0.36 H new ATOM 0 HB2 GLN A 7 0.381 2.448 8.573 1.00 0.46 H new ATOM 0 HB3 GLN A 7 0.899 0.780 8.423 1.00 0.46 H new ATOM 0 HG2 GLN A 7 1.773 1.350 10.505 1.00 1.03 H new ATOM 0 HG3 GLN A 7 3.157 1.621 9.465 1.00 1.03 H new ATOM 0 HE21 GLN A 7 3.359 3.965 8.570 1.00 0.99 H new ATOM 0 HE22 GLN A 7 2.968 5.259 9.707 1.00 0.99 H new ATOM 102 N ALA A 8 0.640 0.894 5.473 1.00 0.32 N ATOM 103 CA ALA A 8 0.468 -0.120 4.435 1.00 0.41 C ATOM 104 C ALA A 8 1.623 -0.080 3.423 1.00 0.36 C ATOM 105 O ALA A 8 2.272 -1.101 3.177 1.00 0.38 O ATOM 106 CB ALA A 8 -0.884 0.032 3.732 1.00 0.53 C ATOM 0 H ALA A 8 -0.173 1.489 5.634 1.00 0.32 H new ATOM 0 HA ALA A 8 0.484 -1.096 4.920 1.00 0.41 H new ATOM 0 HB1 ALA A 8 -0.984 -0.736 2.965 1.00 0.53 H new ATOM 0 HB2 ALA A 8 -1.687 -0.077 4.461 1.00 0.53 H new ATOM 0 HB3 ALA A 8 -0.945 1.017 3.269 1.00 0.53 H new ATOM 112 N MET A 9 1.887 1.100 2.853 1.00 0.34 N ATOM 113 CA MET A 9 2.940 1.272 1.864 1.00 0.37 C ATOM 114 C MET A 9 4.310 0.947 2.439 1.00 0.33 C ATOM 115 O MET A 9 5.064 0.129 1.911 1.00 0.38 O ATOM 116 CB MET A 9 2.966 2.676 1.260 1.00 0.56 C ATOM 117 CG MET A 9 1.617 3.250 0.843 1.00 1.02 C ATOM 118 SD MET A 9 1.741 4.514 -0.445 1.00 0.97 S ATOM 119 CE MET A 9 0.109 5.258 -0.353 1.00 0.63 C ATOM 0 H MET A 9 1.375 1.956 3.067 1.00 0.34 H new ATOM 0 HA MET A 9 2.707 0.566 1.067 1.00 0.37 H new ATOM 0 HB2 MET A 9 3.418 3.353 1.985 1.00 0.56 H new ATOM 0 HB3 MET A 9 3.618 2.662 0.387 1.00 0.56 H new ATOM 0 HG2 MET A 9 0.980 2.440 0.487 1.00 1.02 H new ATOM 0 HG3 MET A 9 1.127 3.679 1.717 1.00 1.02 H new ATOM 0 HE1 MET A 9 -0.039 5.917 -1.209 1.00 0.63 H new ATOM 0 HE2 MET A 9 -0.649 4.475 -0.363 1.00 0.63 H new ATOM 0 HE3 MET A 9 0.023 5.835 0.568 1.00 0.63 H new ATOM 129 N ALA A 10 4.602 1.580 3.562 1.00 0.33 N ATOM 130 CA ALA A 10 5.887 1.604 4.212 1.00 0.38 C ATOM 131 C ALA A 10 6.283 0.206 4.652 1.00 0.38 C ATOM 132 O ALA A 10 7.472 -0.087 4.777 1.00 0.44 O ATOM 133 CB ALA A 10 5.738 2.504 5.429 1.00 0.42 C ATOM 0 H ALA A 10 3.902 2.121 4.069 1.00 0.33 H new ATOM 0 HA ALA A 10 6.659 1.970 3.536 1.00 0.38 H new ATOM 0 HB1 ALA A 10 6.688 2.557 5.961 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.445 3.504 5.109 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.974 2.097 6.091 1.00 0.42 H new ATOM 139 N SER A 11 5.290 -0.654 4.873 1.00 0.39 N ATOM 140 CA SER A 11 5.508 -2.032 5.276 1.00 0.41 C ATOM 141 C SER A 11 5.518 -3.001 4.094 1.00 0.40 C ATOM 142 O SER A 11 5.743 -4.186 4.316 1.00 0.51 O ATOM 143 CB SER A 11 4.455 -2.429 6.310 1.00 0.46 C ATOM 144 OG SER A 11 4.431 -1.467 7.354 1.00 1.68 O ATOM 0 H SER A 11 4.305 -0.407 4.775 1.00 0.39 H new ATOM 0 HA SER A 11 6.500 -2.098 5.722 1.00 0.41 H new ATOM 0 HB2 SER A 11 3.474 -2.495 5.839 1.00 0.46 H new ATOM 0 HB3 SER A 11 4.681 -3.415 6.715 1.00 0.46 H new ATOM 0 HG SER A 11 3.855 -0.718 7.095 1.00 1.68 H new ATOM 150 N CYS A 12 5.264 -2.555 2.857 1.00 0.46 N ATOM 151 CA CYS A 12 5.152 -3.464 1.712 1.00 0.51 C ATOM 152 C CYS A 12 3.989 -4.438 1.927 1.00 0.39 C ATOM 153 O CYS A 12 3.923 -5.504 1.314 1.00 0.66 O ATOM 154 CB CYS A 12 6.467 -4.188 1.375 1.00 0.82 C ATOM 155 SG CYS A 12 7.898 -3.127 1.078 1.00 1.89 S ATOM 0 H CYS A 12 5.132 -1.571 2.625 1.00 0.46 H new ATOM 0 HA CYS A 12 4.937 -2.856 0.834 1.00 0.51 H new ATOM 0 HB2 CYS A 12 6.706 -4.866 2.194 1.00 0.82 H new ATOM 0 HB3 CYS A 12 6.304 -4.802 0.489 1.00 0.82 H new ATOM 160 N GLU A 13 3.030 -4.058 2.774 1.00 0.29 N ATOM 161 CA GLU A 13 1.895 -4.889 3.124 1.00 0.47 C ATOM 162 C GLU A 13 0.791 -4.602 2.112 1.00 0.34 C ATOM 163 O GLU A 13 -0.235 -4.017 2.456 1.00 0.33 O ATOM 164 CB GLU A 13 1.454 -4.575 4.559 1.00 0.80 C ATOM 165 CG GLU A 13 2.438 -5.072 5.623 1.00 1.29 C ATOM 166 CD GLU A 13 2.057 -6.465 6.066 1.00 1.49 C ATOM 167 OE1 GLU A 13 1.181 -6.570 6.952 1.00 2.70 O ATOM 168 OE2 GLU A 13 2.602 -7.438 5.511 1.00 2.17 O ATOM 0 H GLU A 13 3.028 -3.150 3.238 1.00 0.29 H new ATOM 0 HA GLU A 13 2.146 -5.949 3.090 1.00 0.47 H new ATOM 0 HB2 GLU A 13 1.330 -3.497 4.665 1.00 0.80 H new ATOM 0 HB3 GLU A 13 0.478 -5.027 4.738 1.00 0.80 H new ATOM 0 HG2 GLU A 13 3.451 -5.073 5.221 1.00 1.29 H new ATOM 0 HG3 GLU A 13 2.435 -4.396 6.478 1.00 1.29 H new ATOM 175 N HIS A 14 0.996 -5.002 0.855 1.00 0.39 N ATOM 176 CA HIS A 14 0.033 -4.708 -0.199 1.00 0.49 C ATOM 177 C HIS A 14 -1.352 -5.203 0.170 1.00 0.50 C ATOM 178 O HIS A 14 -2.372 -4.597 -0.159 1.00 0.65 O ATOM 179 CB HIS A 14 0.466 -5.273 -1.550 1.00 0.65 C ATOM 180 CG HIS A 14 -0.069 -6.629 -1.899 1.00 0.74 C ATOM 181 ND1 HIS A 14 -1.316 -6.913 -2.409 1.00 0.89 N ATOM 182 CD2 HIS A 14 0.617 -7.798 -1.790 1.00 0.86 C ATOM 183 CE1 HIS A 14 -1.378 -8.242 -2.581 1.00 1.08 C ATOM 184 NE2 HIS A 14 -0.214 -8.822 -2.239 1.00 1.03 N ATOM 0 H HIS A 14 1.815 -5.526 0.547 1.00 0.39 H new ATOM 0 HA HIS A 14 -0.004 -3.623 -0.298 1.00 0.49 H new ATOM 0 HB2 HIS A 14 0.161 -4.573 -2.328 1.00 0.65 H new ATOM 0 HB3 HIS A 14 1.555 -5.318 -1.570 1.00 0.65 H new ATOM 0 HD2 HIS A 14 1.626 -7.912 -1.421 1.00 0.86 H new ATOM 0 HE1 HIS A 14 -2.245 -8.774 -2.945 1.00 1.08 H new ATOM 0 HE2 HIS A 14 0.015 -9.814 -2.297 1.00 1.03 H new ATOM 192 N THR A 15 -1.391 -6.359 0.821 1.00 0.49 N ATOM 193 CA THR A 15 -2.643 -6.977 1.143 1.00 0.69 C ATOM 194 C THR A 15 -3.453 -6.029 2.040 1.00 0.67 C ATOM 195 O THR A 15 -4.675 -5.955 1.901 1.00 0.90 O ATOM 196 CB THR A 15 -2.373 -8.376 1.708 1.00 0.86 C ATOM 197 OG1 THR A 15 -1.397 -8.322 2.728 1.00 0.89 O ATOM 198 CG2 THR A 15 -1.801 -9.235 0.579 1.00 1.05 C ATOM 0 H THR A 15 -0.567 -6.875 1.129 1.00 0.49 H new ATOM 0 HA THR A 15 -3.272 -7.140 0.268 1.00 0.69 H new ATOM 0 HB THR A 15 -3.301 -8.783 2.110 1.00 0.86 H new ATOM 0 HG1 THR A 15 -1.239 -9.224 3.078 1.00 0.89 H new ATOM 0 HG21 THR A 15 -1.598 -10.239 0.952 1.00 1.05 H new ATOM 0 HG22 THR A 15 -2.521 -9.290 -0.237 1.00 1.05 H new ATOM 0 HG23 THR A 15 -0.875 -8.789 0.216 1.00 1.05 H new ATOM 206 N MET A 16 -2.781 -5.240 2.888 1.00 0.48 N ATOM 207 CA MET A 16 -3.353 -4.282 3.809 1.00 0.43 C ATOM 208 C MET A 16 -3.572 -2.899 3.193 1.00 0.37 C ATOM 209 O MET A 16 -3.913 -1.965 3.924 1.00 0.33 O ATOM 210 CB MET A 16 -2.422 -4.164 5.014 1.00 0.47 C ATOM 211 CG MET A 16 -2.862 -5.020 6.198 1.00 0.62 C ATOM 212 SD MET A 16 -2.612 -6.806 6.025 1.00 0.94 S ATOM 213 CE MET A 16 -4.205 -7.340 5.378 1.00 1.80 C ATOM 0 H MET A 16 -1.763 -5.264 2.943 1.00 0.48 H new ATOM 0 HA MET A 16 -4.339 -4.647 4.095 1.00 0.43 H new ATOM 0 HB2 MET A 16 -1.415 -4.456 4.717 1.00 0.47 H new ATOM 0 HB3 MET A 16 -2.372 -3.121 5.326 1.00 0.47 H new ATOM 0 HG2 MET A 16 -2.325 -4.682 7.084 1.00 0.62 H new ATOM 0 HG3 MET A 16 -3.921 -4.838 6.379 1.00 0.62 H new ATOM 0 HE1 MET A 16 -4.599 -8.145 5.999 1.00 1.80 H new ATOM 0 HE2 MET A 16 -4.901 -6.501 5.387 1.00 1.80 H new ATOM 0 HE3 MET A 16 -4.081 -7.698 4.356 1.00 1.80 H new ATOM 223 N CYS A 17 -3.478 -2.722 1.874 1.00 0.44 N ATOM 224 CA CYS A 17 -3.723 -1.439 1.262 1.00 0.44 C ATOM 225 C CYS A 17 -5.141 -0.921 1.525 1.00 0.43 C ATOM 226 O CYS A 17 -5.430 0.228 1.211 1.00 0.45 O ATOM 227 CB CYS A 17 -3.443 -1.561 -0.232 1.00 0.59 C ATOM 228 SG CYS A 17 -1.707 -1.556 -0.741 1.00 0.84 S ATOM 0 H CYS A 17 -3.232 -3.462 1.217 1.00 0.44 H new ATOM 0 HA CYS A 17 -3.056 -0.702 1.710 1.00 0.44 H new ATOM 0 HB2 CYS A 17 -3.899 -2.485 -0.588 1.00 0.59 H new ATOM 0 HB3 CYS A 17 -3.948 -0.740 -0.740 1.00 0.59 H new ATOM 233 N GLY A 18 -6.024 -1.706 2.149 1.00 0.45 N ATOM 234 CA GLY A 18 -7.326 -1.232 2.585 1.00 0.51 C ATOM 235 C GLY A 18 -7.237 -0.090 3.594 1.00 0.42 C ATOM 236 O GLY A 18 -8.239 0.581 3.826 1.00 0.55 O ATOM 0 H GLY A 18 -5.849 -2.688 2.363 1.00 0.45 H new ATOM 0 HA2 GLY A 18 -7.895 -0.899 1.717 1.00 0.51 H new ATOM 0 HA3 GLY A 18 -7.878 -2.060 3.029 1.00 0.51 H new ATOM 240 N TYR A 19 -6.081 0.148 4.220 1.00 0.33 N ATOM 241 CA TYR A 19 -5.893 1.332 5.045 1.00 0.38 C ATOM 242 C TYR A 19 -5.843 2.597 4.185 1.00 0.48 C ATOM 243 O TYR A 19 -6.214 3.677 4.648 1.00 0.73 O ATOM 244 CB TYR A 19 -4.627 1.172 5.886 1.00 0.36 C ATOM 245 CG TYR A 19 -4.633 -0.031 6.808 1.00 0.52 C ATOM 246 CD1 TYR A 19 -5.761 -0.325 7.600 1.00 0.89 C ATOM 247 CD2 TYR A 19 -3.505 -0.865 6.872 1.00 0.87 C ATOM 248 CE1 TYR A 19 -5.789 -1.490 8.384 1.00 1.21 C ATOM 249 CE2 TYR A 19 -3.529 -2.018 7.669 1.00 1.11 C ATOM 250 CZ TYR A 19 -4.661 -2.321 8.435 1.00 1.20 C ATOM 251 OH TYR A 19 -4.633 -3.406 9.252 1.00 1.58 O ATOM 0 H TYR A 19 -5.267 -0.465 4.168 1.00 0.33 H new ATOM 0 HA TYR A 19 -6.744 1.439 5.718 1.00 0.38 H new ATOM 0 HB2 TYR A 19 -3.769 1.098 5.218 1.00 0.36 H new ATOM 0 HB3 TYR A 19 -4.488 2.072 6.485 1.00 0.36 H new ATOM 0 HD1 TYR A 19 -6.606 0.347 7.604 1.00 0.89 H new ATOM 0 HD2 TYR A 19 -2.618 -0.618 6.307 1.00 0.87 H new ATOM 0 HE1 TYR A 19 -6.676 -1.745 8.945 1.00 1.21 H new ATOM 0 HE2 TYR A 19 -2.672 -2.674 7.692 1.00 1.11 H new ATOM 0 HH TYR A 19 -3.773 -3.866 9.156 1.00 1.58 H new ATOM 261 N CYS A 20 -5.410 2.477 2.932 1.00 0.38 N ATOM 262 CA CYS A 20 -5.616 3.496 1.912 1.00 0.43 C ATOM 263 C CYS A 20 -7.076 3.400 1.458 1.00 0.73 C ATOM 264 O CYS A 20 -7.896 2.781 2.137 1.00 1.45 O ATOM 265 CB CYS A 20 -4.612 3.299 0.776 1.00 0.38 C ATOM 266 SG CYS A 20 -2.878 3.446 1.247 1.00 0.39 S ATOM 0 H CYS A 20 -4.901 1.660 2.595 1.00 0.38 H new ATOM 0 HA CYS A 20 -5.441 4.502 2.295 1.00 0.43 H new ATOM 0 HB2 CYS A 20 -4.771 2.313 0.340 1.00 0.38 H new ATOM 0 HB3 CYS A 20 -4.823 4.030 -0.004 1.00 0.38 H new ATOM 271 N GLN A 21 -7.452 4.011 0.338 1.00 0.32 N ATOM 272 CA GLN A 21 -8.708 3.717 -0.347 1.00 0.32 C ATOM 273 C GLN A 21 -8.665 4.374 -1.718 1.00 0.38 C ATOM 274 O GLN A 21 -7.708 5.083 -2.023 1.00 0.48 O ATOM 275 CB GLN A 21 -9.945 4.164 0.451 1.00 0.46 C ATOM 276 CG GLN A 21 -9.938 5.658 0.809 1.00 1.26 C ATOM 277 CD GLN A 21 -10.071 5.932 2.303 1.00 1.92 C ATOM 278 OE1 GLN A 21 -10.783 6.845 2.715 1.00 2.93 O ATOM 279 NE2 GLN A 21 -9.368 5.183 3.143 1.00 2.88 N ATOM 0 H GLN A 21 -6.891 4.728 -0.123 1.00 0.32 H new ATOM 0 HA GLN A 21 -8.806 2.636 -0.448 1.00 0.32 H new ATOM 0 HB2 GLN A 21 -10.841 3.942 -0.129 1.00 0.46 H new ATOM 0 HB3 GLN A 21 -10.006 3.579 1.369 1.00 0.46 H new ATOM 0 HG2 GLN A 21 -9.011 6.104 0.448 1.00 1.26 H new ATOM 0 HG3 GLN A 21 -10.756 6.152 0.284 1.00 1.26 H new ATOM 0 HE21 GLN A 21 -8.782 4.429 2.785 1.00 2.88 H new ATOM 0 HE22 GLN A 21 -9.414 5.361 4.146 1.00 2.88 H new ATOM 288 N GLY A 22 -9.688 4.148 -2.537 1.00 0.55 N ATOM 289 CA GLY A 22 -9.805 4.761 -3.849 1.00 0.68 C ATOM 290 C GLY A 22 -8.499 4.617 -4.629 1.00 0.61 C ATOM 291 O GLY A 22 -7.969 3.502 -4.700 1.00 0.77 O ATOM 0 H GLY A 22 -10.464 3.528 -2.303 1.00 0.55 H new ATOM 0 HA2 GLY A 22 -10.619 4.294 -4.403 1.00 0.68 H new ATOM 0 HA3 GLY A 22 -10.056 5.816 -3.742 1.00 0.68 H new ATOM 295 N PRO A 23 -7.935 5.715 -5.157 1.00 0.49 N ATOM 296 CA PRO A 23 -6.713 5.650 -5.929 1.00 0.63 C ATOM 297 C PRO A 23 -5.550 5.242 -5.033 1.00 0.54 C ATOM 298 O PRO A 23 -4.659 4.514 -5.457 1.00 0.65 O ATOM 299 CB PRO A 23 -6.529 7.047 -6.520 1.00 0.75 C ATOM 300 CG PRO A 23 -7.193 7.960 -5.491 1.00 0.62 C ATOM 301 CD PRO A 23 -8.341 7.100 -4.954 1.00 0.46 C ATOM 0 HA PRO A 23 -6.755 4.904 -6.722 1.00 0.63 H new ATOM 0 HB2 PRO A 23 -5.475 7.291 -6.652 1.00 0.75 H new ATOM 0 HB3 PRO A 23 -7.002 7.134 -7.498 1.00 0.75 H new ATOM 0 HG2 PRO A 23 -6.500 8.247 -4.700 1.00 0.62 H new ATOM 0 HG3 PRO A 23 -7.558 8.881 -5.945 1.00 0.62 H new ATOM 0 HD2 PRO A 23 -8.520 7.303 -3.898 1.00 0.46 H new ATOM 0 HD3 PRO A 23 -9.270 7.316 -5.482 1.00 0.46 H new ATOM 309 N LEU A 24 -5.560 5.685 -3.777 1.00 0.37 N ATOM 310 CA LEU A 24 -4.512 5.381 -2.835 1.00 0.29 C ATOM 311 C LEU A 24 -4.434 3.889 -2.537 1.00 0.27 C ATOM 312 O LEU A 24 -3.351 3.419 -2.221 1.00 0.29 O ATOM 313 CB LEU A 24 -4.676 6.195 -1.555 1.00 0.24 C ATOM 314 CG LEU A 24 -4.090 7.597 -1.650 1.00 0.37 C ATOM 315 CD1 LEU A 24 -4.359 8.250 -0.301 1.00 0.46 C ATOM 316 CD2 LEU A 24 -2.578 7.547 -1.855 1.00 0.43 C ATOM 0 H LEU A 24 -6.304 6.267 -3.393 1.00 0.37 H new ATOM 0 HA LEU A 24 -3.566 5.665 -3.295 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -5.736 6.268 -1.313 1.00 0.24 H new ATOM 0 HB3 LEU A 24 -4.197 5.664 -0.732 1.00 0.24 H new ATOM 0 HG LEU A 24 -4.531 8.137 -2.488 1.00 0.37 H new ATOM 0 HD11 LEU A 24 -3.961 9.265 -0.302 1.00 0.46 H new ATOM 0 HD12 LEU A 24 -5.433 8.282 -0.120 1.00 0.46 H new ATOM 0 HD13 LEU A 24 -3.875 7.672 0.486 1.00 0.46 H new ATOM 0 HD21 LEU A 24 -2.186 8.562 -1.919 1.00 0.43 H new ATOM 0 HD22 LEU A 24 -2.114 7.031 -1.014 1.00 0.43 H new ATOM 0 HD23 LEU A 24 -2.353 7.012 -2.778 1.00 0.43 H new ATOM 328 N TYR A 25 -5.533 3.134 -2.622 1.00 0.30 N ATOM 329 CA TYR A 25 -5.456 1.674 -2.570 1.00 0.34 C ATOM 330 C TYR A 25 -4.507 1.232 -3.667 1.00 0.38 C ATOM 331 O TYR A 25 -3.476 0.629 -3.406 1.00 0.38 O ATOM 332 CB TYR A 25 -6.845 1.060 -2.758 1.00 0.34 C ATOM 333 CG TYR A 25 -6.861 -0.439 -2.564 1.00 0.51 C ATOM 334 CD1 TYR A 25 -6.571 -1.315 -3.628 1.00 1.31 C ATOM 335 CD2 TYR A 25 -7.177 -0.955 -1.297 1.00 2.23 C ATOM 336 CE1 TYR A 25 -6.625 -2.704 -3.428 1.00 1.16 C ATOM 337 CE2 TYR A 25 -7.234 -2.340 -1.100 1.00 2.50 C ATOM 338 CZ TYR A 25 -7.003 -3.210 -2.176 1.00 1.08 C ATOM 339 OH TYR A 25 -7.162 -4.549 -1.988 1.00 1.44 O ATOM 0 H TYR A 25 -6.477 3.506 -2.726 1.00 0.30 H new ATOM 0 HA TYR A 25 -5.088 1.338 -1.600 1.00 0.34 H new ATOM 0 HB2 TYR A 25 -7.537 1.519 -2.052 1.00 0.34 H new ATOM 0 HB3 TYR A 25 -7.207 1.295 -3.759 1.00 0.34 H new ATOM 0 HD1 TYR A 25 -6.307 -0.919 -4.597 1.00 1.31 H new ATOM 0 HD2 TYR A 25 -7.376 -0.284 -0.475 1.00 2.23 H new ATOM 0 HE1 TYR A 25 -6.377 -3.379 -4.234 1.00 1.16 H new ATOM 0 HE2 TYR A 25 -7.456 -2.738 -0.121 1.00 2.50 H new ATOM 0 HH TYR A 25 -7.425 -4.720 -1.059 1.00 1.44 H new ATOM 349 N MET A 26 -4.837 1.568 -4.904 1.00 0.46 N ATOM 350 CA MET A 26 -4.071 1.133 -6.045 1.00 0.52 C ATOM 351 C MET A 26 -2.652 1.707 -6.043 1.00 0.37 C ATOM 352 O MET A 26 -1.739 1.074 -6.570 1.00 0.33 O ATOM 353 CB MET A 26 -4.862 1.491 -7.295 1.00 0.73 C ATOM 354 CG MET A 26 -5.965 0.456 -7.557 1.00 1.05 C ATOM 355 SD MET A 26 -5.577 -0.782 -8.819 1.00 2.06 S ATOM 356 CE MET A 26 -4.199 -1.668 -8.070 1.00 2.85 C ATOM 0 H MET A 26 -5.642 2.149 -5.138 1.00 0.46 H new ATOM 0 HA MET A 26 -3.924 0.053 -6.011 1.00 0.52 H new ATOM 0 HB2 MET A 26 -5.305 2.480 -7.180 1.00 0.73 H new ATOM 0 HB3 MET A 26 -4.192 1.540 -8.153 1.00 0.73 H new ATOM 0 HG2 MET A 26 -6.187 -0.059 -6.622 1.00 1.05 H new ATOM 0 HG3 MET A 26 -6.872 0.983 -7.854 1.00 1.05 H new ATOM 0 HE1 MET A 26 -3.934 -2.522 -8.693 1.00 2.85 H new ATOM 0 HE2 MET A 26 -3.341 -1.001 -7.984 1.00 2.85 H new ATOM 0 HE3 MET A 26 -4.487 -2.018 -7.079 1.00 2.85 H new ATOM 366 N THR A 27 -2.441 2.891 -5.477 1.00 0.34 N ATOM 367 CA THR A 27 -1.117 3.482 -5.423 1.00 0.33 C ATOM 368 C THR A 27 -0.294 2.772 -4.350 1.00 0.20 C ATOM 369 O THR A 27 0.820 2.328 -4.622 1.00 0.20 O ATOM 370 CB THR A 27 -1.222 5.001 -5.268 1.00 0.52 C ATOM 371 OG1 THR A 27 -1.422 5.553 -6.559 1.00 0.77 O ATOM 372 CG2 THR A 27 0.045 5.631 -4.684 1.00 0.59 C ATOM 0 H THR A 27 -3.174 3.457 -5.050 1.00 0.34 H new ATOM 0 HA THR A 27 -0.577 3.335 -6.359 1.00 0.33 H new ATOM 0 HB THR A 27 -2.044 5.210 -4.583 1.00 0.52 H new ATOM 0 HG1 THR A 27 -1.495 6.528 -6.490 1.00 0.77 H new ATOM 0 HG21 THR A 27 -0.091 6.709 -4.598 1.00 0.59 H new ATOM 0 HG22 THR A 27 0.239 5.210 -3.697 1.00 0.59 H new ATOM 0 HG23 THR A 27 0.890 5.423 -5.340 1.00 0.59 H new ATOM 380 N CYS A 28 -0.853 2.601 -3.147 1.00 0.20 N ATOM 381 CA CYS A 28 -0.279 1.689 -2.175 1.00 0.22 C ATOM 382 C CYS A 28 0.048 0.364 -2.829 1.00 0.17 C ATOM 383 O CYS A 28 1.149 -0.131 -2.645 1.00 0.27 O ATOM 384 CB CYS A 28 -1.206 1.494 -0.978 1.00 0.32 C ATOM 385 SG CYS A 28 -0.818 0.121 0.126 1.00 1.76 S ATOM 0 H CYS A 28 -1.696 3.082 -2.833 1.00 0.20 H new ATOM 0 HA CYS A 28 0.645 2.129 -1.802 1.00 0.22 H new ATOM 0 HB2 CYS A 28 -1.205 2.413 -0.392 1.00 0.32 H new ATOM 0 HB3 CYS A 28 -2.221 1.355 -1.351 1.00 0.32 H new ATOM 390 N ILE A 29 -0.852 -0.190 -3.640 1.00 0.18 N ATOM 391 CA ILE A 29 -0.603 -1.457 -4.283 1.00 0.19 C ATOM 392 C ILE A 29 0.646 -1.339 -5.139 1.00 0.18 C ATOM 393 O ILE A 29 1.596 -2.079 -4.922 1.00 0.20 O ATOM 394 CB ILE A 29 -1.812 -1.972 -5.082 1.00 0.25 C ATOM 395 CG1 ILE A 29 -2.957 -2.486 -4.194 1.00 0.28 C ATOM 396 CG2 ILE A 29 -1.359 -3.083 -6.030 1.00 0.26 C ATOM 397 CD1 ILE A 29 -2.603 -3.759 -3.429 1.00 0.26 C ATOM 0 H ILE A 29 -1.756 0.227 -3.860 1.00 0.18 H new ATOM 0 HA ILE A 29 -0.438 -2.209 -3.511 1.00 0.19 H new ATOM 0 HB ILE A 29 -2.207 -1.123 -5.640 1.00 0.25 H new ATOM 0 HG12 ILE A 29 -3.233 -1.708 -3.483 1.00 0.28 H new ATOM 0 HG13 ILE A 29 -3.832 -2.675 -4.815 1.00 0.28 H new ATOM 0 HG21 ILE A 29 -2.215 -3.449 -6.597 1.00 0.26 H new ATOM 0 HG22 ILE A 29 -0.609 -2.692 -6.717 1.00 0.26 H new ATOM 0 HG23 ILE A 29 -0.930 -3.902 -5.452 1.00 0.26 H new ATOM 0 HD11 ILE A 29 -3.454 -4.067 -2.822 1.00 0.26 H new ATOM 0 HD12 ILE A 29 -2.355 -4.551 -4.136 1.00 0.26 H new ATOM 0 HD13 ILE A 29 -1.747 -3.569 -2.782 1.00 0.26 H new ATOM 409 N GLY A 30 0.639 -0.424 -6.103 1.00 0.20 N ATOM 410 CA GLY A 30 1.751 -0.209 -7.011 1.00 0.26 C ATOM 411 C GLY A 30 3.069 -0.211 -6.246 1.00 0.30 C ATOM 412 O GLY A 30 3.971 -0.965 -6.588 1.00 0.66 O ATOM 0 H GLY A 30 -0.153 0.196 -6.275 1.00 0.20 H new ATOM 0 HA2 GLY A 30 1.764 -0.989 -7.772 1.00 0.26 H new ATOM 0 HA3 GLY A 30 1.626 0.741 -7.531 1.00 0.26 H new ATOM 416 N ILE A 31 3.141 0.577 -5.173 1.00 0.32 N ATOM 417 CA ILE A 31 4.341 0.670 -4.353 1.00 0.42 C ATOM 418 C ILE A 31 4.621 -0.687 -3.693 1.00 0.43 C ATOM 419 O ILE A 31 5.672 -1.278 -3.891 1.00 0.51 O ATOM 420 CB ILE A 31 4.165 1.816 -3.334 1.00 0.49 C ATOM 421 CG1 ILE A 31 4.534 3.133 -4.037 1.00 0.56 C ATOM 422 CG2 ILE A 31 5.084 1.643 -2.112 1.00 0.59 C ATOM 423 CD1 ILE A 31 3.950 4.365 -3.342 1.00 0.63 C ATOM 0 H ILE A 31 2.371 1.165 -4.852 1.00 0.32 H new ATOM 0 HA ILE A 31 5.213 0.907 -4.962 1.00 0.42 H new ATOM 0 HB ILE A 31 3.133 1.814 -2.983 1.00 0.49 H new ATOM 0 HG12 ILE A 31 5.619 3.225 -4.077 1.00 0.56 H new ATOM 0 HG13 ILE A 31 4.179 3.101 -5.067 1.00 0.56 H new ATOM 0 HG21 ILE A 31 4.929 2.471 -1.420 1.00 0.59 H new ATOM 0 HG22 ILE A 31 4.851 0.703 -1.612 1.00 0.59 H new ATOM 0 HG23 ILE A 31 6.124 1.633 -2.438 1.00 0.59 H new ATOM 0 HD11 ILE A 31 4.245 5.263 -3.885 1.00 0.63 H new ATOM 0 HD12 ILE A 31 2.863 4.292 -3.325 1.00 0.63 H new ATOM 0 HD13 ILE A 31 4.326 4.419 -2.320 1.00 0.63 H new ATOM 435 N THR A 32 3.708 -1.192 -2.872 1.00 0.38 N ATOM 436 CA THR A 32 3.954 -2.367 -2.044 1.00 0.44 C ATOM 437 C THR A 32 4.266 -3.622 -2.848 1.00 0.45 C ATOM 438 O THR A 32 5.014 -4.489 -2.395 1.00 0.53 O ATOM 439 CB THR A 32 2.750 -2.645 -1.153 1.00 0.40 C ATOM 440 OG1 THR A 32 1.575 -2.691 -1.927 1.00 0.39 O ATOM 441 CG2 THR A 32 2.596 -1.546 -0.120 1.00 0.41 C ATOM 0 H THR A 32 2.774 -0.797 -2.761 1.00 0.38 H new ATOM 0 HA THR A 32 4.835 -2.132 -1.447 1.00 0.44 H new ATOM 0 HB THR A 32 2.910 -3.602 -0.657 1.00 0.40 H new ATOM 0 HG1 THR A 32 1.198 -1.790 -2.002 1.00 0.39 H new ATOM 0 HG21 THR A 32 1.732 -1.757 0.510 1.00 0.41 H new ATOM 0 HG22 THR A 32 3.493 -1.499 0.498 1.00 0.41 H new ATOM 0 HG23 THR A 32 2.452 -0.590 -0.624 1.00 0.41 H new ATOM 449 N THR A 33 3.607 -3.759 -3.993 1.00 0.41 N ATOM 450 CA THR A 33 3.766 -4.889 -4.876 1.00 0.41 C ATOM 451 C THR A 33 4.995 -4.668 -5.770 1.00 0.46 C ATOM 452 O THR A 33 5.371 -5.570 -6.519 1.00 0.60 O ATOM 453 CB THR A 33 2.434 -5.176 -5.607 1.00 0.38 C ATOM 454 OG1 THR A 33 2.073 -4.191 -6.555 1.00 0.37 O ATOM 455 CG2 THR A 33 1.305 -5.338 -4.602 1.00 0.39 C ATOM 0 H THR A 33 2.936 -3.070 -4.332 1.00 0.41 H new ATOM 0 HA THR A 33 3.978 -5.807 -4.328 1.00 0.41 H new ATOM 0 HB THR A 33 2.597 -6.101 -6.160 1.00 0.38 H new ATOM 0 HG1 THR A 33 1.730 -3.400 -6.090 1.00 0.37 H new ATOM 0 HG21 THR A 33 0.373 -5.540 -5.131 1.00 0.39 H new ATOM 0 HG22 THR A 33 1.530 -6.169 -3.933 1.00 0.39 H new ATOM 0 HG23 THR A 33 1.201 -4.422 -4.021 1.00 0.39 H new ATOM 463 N ASP A 34 5.634 -3.494 -5.722 1.00 0.43 N ATOM 464 CA ASP A 34 6.822 -3.230 -6.525 1.00 0.47 C ATOM 465 C ASP A 34 7.945 -4.178 -6.083 1.00 0.40 C ATOM 466 O ASP A 34 8.171 -4.304 -4.880 1.00 0.45 O ATOM 467 CB ASP A 34 7.267 -1.769 -6.363 1.00 0.65 C ATOM 468 CG ASP A 34 8.313 -1.388 -7.376 1.00 0.94 C ATOM 469 OD1 ASP A 34 9.337 -2.085 -7.465 1.00 1.85 O ATOM 470 OD2 ASP A 34 8.091 -0.403 -8.110 1.00 2.17 O ATOM 0 H ASP A 34 5.344 -2.713 -5.133 1.00 0.43 H new ATOM 0 HA ASP A 34 6.592 -3.400 -7.577 1.00 0.47 H new ATOM 0 HB2 ASP A 34 6.403 -1.112 -6.468 1.00 0.65 H new ATOM 0 HB3 ASP A 34 7.662 -1.619 -5.358 1.00 0.65 H new ATOM 475 N PRO A 35 8.648 -4.860 -6.999 1.00 0.50 N ATOM 476 CA PRO A 35 9.772 -5.723 -6.647 1.00 0.63 C ATOM 477 C PRO A 35 10.865 -5.012 -5.831 1.00 0.65 C ATOM 478 O PRO A 35 11.632 -5.679 -5.128 1.00 0.94 O ATOM 479 CB PRO A 35 10.286 -6.282 -7.979 1.00 0.81 C ATOM 480 CG PRO A 35 9.774 -5.308 -9.036 1.00 0.80 C ATOM 481 CD PRO A 35 8.457 -4.816 -8.440 1.00 0.63 C ATOM 0 HA PRO A 35 9.452 -6.520 -5.976 1.00 0.63 H new ATOM 0 HB2 PRO A 35 11.374 -6.340 -7.989 1.00 0.81 H new ATOM 0 HB3 PRO A 35 9.911 -7.290 -8.156 1.00 0.81 H new ATOM 0 HG2 PRO A 35 10.473 -4.488 -9.202 1.00 0.80 H new ATOM 0 HG3 PRO A 35 9.624 -5.798 -9.998 1.00 0.80 H new ATOM 0 HD2 PRO A 35 8.227 -3.805 -8.776 1.00 0.63 H new ATOM 0 HD3 PRO A 35 7.625 -5.451 -8.746 1.00 0.63 H new ATOM 489 N GLU A 36 10.930 -3.681 -5.915 1.00 0.61 N ATOM 490 CA GLU A 36 11.831 -2.806 -5.189 1.00 0.81 C ATOM 491 C GLU A 36 11.453 -2.648 -3.721 1.00 0.89 C ATOM 492 O GLU A 36 12.274 -2.294 -2.878 1.00 1.37 O ATOM 493 CB GLU A 36 11.786 -1.448 -5.908 1.00 1.14 C ATOM 494 CG GLU A 36 12.911 -0.496 -5.530 1.00 2.14 C ATOM 495 CD GLU A 36 12.679 0.879 -6.124 1.00 2.66 C ATOM 496 OE1 GLU A 36 11.675 1.526 -5.754 1.00 3.65 O ATOM 497 OE2 GLU A 36 13.554 1.336 -6.887 1.00 2.83 O ATOM 0 H GLU A 36 10.310 -3.159 -6.535 1.00 0.61 H new ATOM 0 HA GLU A 36 12.833 -3.234 -5.183 1.00 0.81 H new ATOM 0 HB2 GLU A 36 11.819 -1.620 -6.984 1.00 1.14 H new ATOM 0 HB3 GLU A 36 10.832 -0.968 -5.691 1.00 1.14 H new ATOM 0 HG2 GLU A 36 12.980 -0.421 -4.445 1.00 2.14 H new ATOM 0 HG3 GLU A 36 13.863 -0.893 -5.883 1.00 2.14 H new ATOM 504 N CYS A 37 10.184 -2.865 -3.432 1.00 0.64 N ATOM 505 CA CYS A 37 9.602 -2.543 -2.143 1.00 0.81 C ATOM 506 C CYS A 37 10.274 -3.363 -1.067 1.00 1.34 C ATOM 507 O CYS A 37 10.039 -4.568 -0.953 1.00 1.66 O ATOM 508 CB CYS A 37 8.089 -2.735 -2.081 1.00 0.86 C ATOM 509 SG CYS A 37 7.392 -1.969 -0.592 1.00 1.47 S ATOM 0 H CYS A 37 9.522 -3.274 -4.092 1.00 0.64 H new ATOM 0 HA CYS A 37 9.775 -1.479 -1.981 1.00 0.81 H new ATOM 0 HB2 CYS A 37 7.628 -2.299 -2.967 1.00 0.86 H new ATOM 0 HB3 CYS A 37 7.854 -3.799 -2.090 1.00 0.86 H new ATOM 514 N GLY A 38 11.105 -2.699 -0.281 1.00 1.78 N ATOM 515 CA GLY A 38 11.791 -3.293 0.841 1.00 2.40 C ATOM 516 C GLY A 38 12.954 -4.155 0.374 1.00 2.11 C ATOM 517 O GLY A 38 13.296 -5.134 1.037 1.00 2.47 O ATOM 0 H GLY A 38 11.322 -1.711 -0.413 1.00 1.78 H new ATOM 0 HA2 GLY A 38 12.158 -2.509 1.504 1.00 2.40 H new ATOM 0 HA3 GLY A 38 11.093 -3.899 1.419 1.00 2.40 H new ATOM 521 N LEU A 39 13.598 -3.767 -0.731 1.00 1.61 N ATOM 522 CA LEU A 39 14.823 -4.413 -1.184 1.00 1.55 C ATOM 523 C LEU A 39 15.875 -4.157 -0.087 1.00 2.36 C ATOM 524 O LEU A 39 15.932 -3.028 0.407 1.00 3.02 O ATOM 525 CB LEU A 39 15.211 -3.801 -2.546 1.00 1.65 C ATOM 526 CG LEU A 39 16.094 -4.670 -3.453 1.00 2.08 C ATOM 527 CD1 LEU A 39 15.362 -5.930 -3.941 1.00 2.08 C ATOM 528 CD2 LEU A 39 16.497 -3.837 -4.677 1.00 3.56 C ATOM 0 H LEU A 39 13.284 -3.002 -1.329 1.00 1.61 H new ATOM 0 HA LEU A 39 14.723 -5.488 -1.333 1.00 1.55 H new ATOM 0 HB2 LEU A 39 14.296 -3.561 -3.087 1.00 1.65 H new ATOM 0 HB3 LEU A 39 15.729 -2.860 -2.363 1.00 1.65 H new ATOM 0 HG LEU A 39 16.962 -4.988 -2.876 1.00 2.08 H new ATOM 0 HD11 LEU A 39 16.026 -6.513 -4.579 1.00 2.08 H new ATOM 0 HD12 LEU A 39 15.062 -6.532 -3.083 1.00 2.08 H new ATOM 0 HD13 LEU A 39 14.477 -5.640 -4.508 1.00 2.08 H new ATOM 0 HD21 LEU A 39 17.126 -4.437 -5.335 1.00 3.56 H new ATOM 0 HD22 LEU A 39 15.602 -3.525 -5.216 1.00 3.56 H new ATOM 0 HD23 LEU A 39 17.050 -2.956 -4.351 1.00 3.56 H new ATOM 540 N PRO A 40 16.574 -5.205 0.384 1.00 2.69 N ATOM 541 CA PRO A 40 17.299 -5.174 1.646 1.00 3.78 C ATOM 542 C PRO A 40 18.521 -4.259 1.614 1.00 4.35 C ATOM 543 O PRO A 40 18.981 -3.903 2.699 1.00 5.66 O ATOM 544 CB PRO A 40 17.701 -6.623 1.930 1.00 4.03 C ATOM 545 CG PRO A 40 17.774 -7.237 0.532 1.00 3.27 C ATOM 546 CD PRO A 40 16.619 -6.542 -0.186 1.00 2.57 C ATOM 547 OXT PRO A 40 18.822 -3.706 0.563 1.00 4.13 O ATOM 0 HA PRO A 40 16.667 -4.761 2.432 1.00 3.78 H new ATOM 0 HB2 PRO A 40 18.658 -6.683 2.448 1.00 4.03 H new ATOM 0 HB3 PRO A 40 16.967 -7.130 2.556 1.00 4.03 H new ATOM 0 HG2 PRO A 40 18.731 -7.039 0.050 1.00 3.27 H new ATOM 0 HG3 PRO A 40 17.647 -8.319 0.555 1.00 3.27 H new ATOM 0 HD2 PRO A 40 16.787 -6.507 -1.262 1.00 2.57 H new ATOM 0 HD3 PRO A 40 15.679 -7.071 -0.027 1.00 2.57 H new TER 555 PRO A 40