USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 16 TYR OH : rot -35:sc= 0.775 USER MOD Set 1.2: A 21 GLN : amide:sc= 0.11 K(o=0.89,f=-5.3!) USER MOD Set 2.1: A 13 LYS NZ :NH3+ -109:sc= 1.09 (180deg=0) USER MOD Set 2.2: A 14 TYR OH : rot 179:sc= 0.898 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -161:sc= 1.25 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.378 X(o=-0.38,f=0.049) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.164 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.071 15.453 -3.894 1.00 0.00 N ATOM 2 CA ASP A 1 -9.348 16.170 -4.977 1.00 0.00 C ATOM 3 C ASP A 1 -8.235 15.305 -5.561 1.00 0.00 C ATOM 4 O ASP A 1 -8.159 15.108 -6.774 1.00 0.00 O ATOM 5 CB ASP A 1 -8.767 17.463 -4.404 1.00 0.00 C ATOM 6 CG ASP A 1 -9.714 18.638 -4.550 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.894 18.500 -4.163 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.277 19.695 -5.051 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.822 16.064 -3.515 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.492 14.582 -4.275 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.405 15.211 -3.133 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.045 16.398 -5.783 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.534 17.317 -3.349 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.829 17.691 -4.909 1.00 0.00 H new ATOM 15 N ARG A 2 -7.373 14.793 -4.689 1.00 0.00 N ATOM 16 CA ARG A 2 -6.263 13.951 -5.115 1.00 0.00 C ATOM 17 C ARG A 2 -5.757 13.095 -3.959 1.00 0.00 C ATOM 18 O ARG A 2 -4.974 13.556 -3.129 1.00 0.00 O ATOM 19 CB ARG A 2 -5.124 14.810 -5.664 1.00 0.00 C ATOM 20 CG ARG A 2 -4.846 16.056 -4.838 1.00 0.00 C ATOM 21 CD ARG A 2 -3.451 16.599 -5.101 1.00 0.00 C ATOM 22 NE ARG A 2 -2.428 15.856 -4.368 1.00 0.00 N ATOM 23 CZ ARG A 2 -1.150 16.222 -4.303 1.00 0.00 C ATOM 24 NH1 ARG A 2 -0.733 17.318 -4.925 1.00 0.00 N ATOM 25 NH2 ARG A 2 -0.285 15.489 -3.615 1.00 0.00 N ATOM 0 H ARG A 2 -7.423 14.947 -3.682 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.623 13.291 -5.904 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.217 14.207 -5.713 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.364 15.107 -6.685 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.586 16.822 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.953 15.823 -3.779 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.239 16.551 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.411 17.650 -4.815 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.710 15.007 -3.878 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.393 17.885 -5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.248 17.593 -4.871 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.599 14.645 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.695 15.769 -3.565 1.00 0.00 H new ATOM 39 N ASP A 3 -6.208 11.847 -3.913 1.00 0.00 N ATOM 40 CA ASP A 3 -5.801 10.926 -2.860 1.00 0.00 C ATOM 41 C ASP A 3 -4.565 10.135 -3.283 1.00 0.00 C ATOM 42 O ASP A 3 -3.443 10.477 -2.911 1.00 0.00 O ATOM 43 CB ASP A 3 -6.944 9.965 -2.495 1.00 0.00 C ATOM 44 CG ASP A 3 -8.077 9.956 -3.506 1.00 0.00 C ATOM 45 OD1 ASP A 3 -7.861 9.471 -4.637 1.00 0.00 O ATOM 46 OD2 ASP A 3 -9.180 10.436 -3.167 1.00 0.00 O ATOM 0 H ASP A 3 -6.856 11.450 -4.593 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.554 11.517 -1.978 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.543 8.956 -2.402 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.342 10.241 -1.518 1.00 0.00 H new ATOM 51 N SER A 4 -4.777 9.077 -4.061 1.00 0.00 N ATOM 52 CA SER A 4 -3.678 8.241 -4.534 1.00 0.00 C ATOM 53 C SER A 4 -2.809 7.765 -3.373 1.00 0.00 C ATOM 54 O SER A 4 -1.932 8.491 -2.904 1.00 0.00 O ATOM 55 CB SER A 4 -2.823 9.010 -5.543 1.00 0.00 C ATOM 56 OG SER A 4 -3.543 9.260 -6.737 1.00 0.00 O ATOM 0 H SER A 4 -5.700 8.778 -4.377 1.00 0.00 H new ATOM 0 HA SER A 4 -4.108 7.366 -5.021 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.500 9.954 -5.105 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.922 8.440 -5.771 1.00 0.00 H new ATOM 0 HG SER A 4 -2.975 9.754 -7.364 1.00 0.00 H new ATOM 62 N CYS A 5 -3.058 6.542 -2.914 1.00 0.00 N ATOM 63 CA CYS A 5 -2.295 5.972 -1.809 1.00 0.00 C ATOM 64 C CYS A 5 -0.825 5.794 -2.189 1.00 0.00 C ATOM 65 O CYS A 5 0.031 5.626 -1.321 1.00 0.00 O ATOM 66 CB CYS A 5 -2.891 4.627 -1.389 1.00 0.00 C ATOM 67 SG CYS A 5 -4.447 4.763 -0.450 1.00 0.00 S ATOM 0 H CYS A 5 -3.781 5.928 -3.289 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.351 6.666 -0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.069 4.026 -2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.160 4.091 -0.784 1.00 0.00 H new ATOM 72 N VAL A 6 -0.538 5.832 -3.490 1.00 0.00 N ATOM 73 CA VAL A 6 0.828 5.675 -3.979 1.00 0.00 C ATOM 74 C VAL A 6 1.788 6.618 -3.261 1.00 0.00 C ATOM 75 O VAL A 6 2.911 6.241 -2.925 1.00 0.00 O ATOM 76 CB VAL A 6 0.917 5.932 -5.492 1.00 0.00 C ATOM 77 CG1 VAL A 6 2.288 5.539 -6.021 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.186 5.189 -6.235 1.00 0.00 C ATOM 0 H VAL A 6 -1.234 5.970 -4.223 1.00 0.00 H new ATOM 0 HA VAL A 6 1.115 4.644 -3.773 1.00 0.00 H new ATOM 0 HB VAL A 6 0.778 6.999 -5.666 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.332 5.728 -7.094 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.055 6.127 -5.517 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.461 4.480 -5.832 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.102 5.387 -7.304 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.088 4.118 -6.055 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.158 5.530 -5.878 1.00 0.00 H new ATOM 88 N ASP A 7 1.339 7.847 -3.031 1.00 0.00 N ATOM 89 CA ASP A 7 2.158 8.846 -2.353 1.00 0.00 C ATOM 90 C ASP A 7 1.758 8.972 -0.886 1.00 0.00 C ATOM 91 O ASP A 7 2.578 9.325 -0.038 1.00 0.00 O ATOM 92 CB ASP A 7 2.025 10.202 -3.054 1.00 0.00 C ATOM 93 CG ASP A 7 3.364 10.754 -3.503 1.00 0.00 C ATOM 94 OD1 ASP A 7 4.095 10.033 -4.215 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.682 11.907 -3.144 1.00 0.00 O ATOM 0 H ASP A 7 0.413 8.176 -3.304 1.00 0.00 H new ATOM 0 HA ASP A 7 3.198 8.523 -2.398 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.369 10.098 -3.919 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.550 10.913 -2.377 1.00 0.00 H new ATOM 100 N LYS A 8 0.495 8.683 -0.593 1.00 0.00 N ATOM 101 CA LYS A 8 -0.013 8.765 0.772 1.00 0.00 C ATOM 102 C LYS A 8 0.650 7.723 1.666 1.00 0.00 C ATOM 103 O LYS A 8 1.377 8.063 2.600 1.00 0.00 O ATOM 104 CB LYS A 8 -1.530 8.575 0.785 1.00 0.00 C ATOM 105 CG LYS A 8 -2.245 9.458 1.794 1.00 0.00 C ATOM 106 CD LYS A 8 -3.651 8.955 2.075 1.00 0.00 C ATOM 107 CE LYS A 8 -4.678 9.652 1.196 1.00 0.00 C ATOM 108 NZ LYS A 8 -5.374 10.752 1.920 1.00 0.00 N ATOM 0 H LYS A 8 -0.197 8.390 -1.283 1.00 0.00 H new ATOM 0 HA LYS A 8 0.226 9.754 1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.922 8.784 -0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.755 7.531 1.004 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.675 9.487 2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.291 10.480 1.417 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.695 7.879 1.904 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.895 9.122 3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.185 10.055 0.311 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.412 8.925 0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.066 11.202 1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.866 10.364 2.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.677 11.459 2.229 1.00 0.00 H new ATOM 122 N SER A 9 0.393 6.450 1.377 1.00 0.00 N ATOM 123 CA SER A 9 0.964 5.359 2.159 1.00 0.00 C ATOM 124 C SER A 9 2.257 4.850 1.528 1.00 0.00 C ATOM 125 O SER A 9 2.395 4.824 0.305 1.00 0.00 O ATOM 126 CB SER A 9 -0.041 4.212 2.282 1.00 0.00 C ATOM 127 OG SER A 9 0.233 3.412 3.419 1.00 0.00 O ATOM 0 H SER A 9 -0.206 6.150 0.608 1.00 0.00 H new ATOM 0 HA SER A 9 1.194 5.742 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.051 4.616 2.353 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.006 3.596 1.383 1.00 0.00 H new ATOM 0 HG SER A 9 -0.424 2.687 3.475 1.00 0.00 H new ATOM 133 N ARG A 10 3.201 4.448 2.372 1.00 0.00 N ATOM 134 CA ARG A 10 4.483 3.940 1.906 1.00 0.00 C ATOM 135 C ARG A 10 4.423 2.433 1.685 1.00 0.00 C ATOM 136 O ARG A 10 3.497 1.763 2.143 1.00 0.00 O ATOM 137 CB ARG A 10 5.575 4.274 2.920 1.00 0.00 C ATOM 138 CG ARG A 10 6.974 3.961 2.425 1.00 0.00 C ATOM 139 CD ARG A 10 8.032 4.662 3.261 1.00 0.00 C ATOM 140 NE ARG A 10 9.115 5.196 2.438 1.00 0.00 N ATOM 141 CZ ARG A 10 9.964 6.136 2.847 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.861 6.647 4.068 1.00 0.00 N ATOM 143 NH2 ARG A 10 10.921 6.564 2.034 1.00 0.00 N ATOM 0 H ARG A 10 3.100 4.465 3.387 1.00 0.00 H new ATOM 0 HA ARG A 10 4.716 4.417 0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.515 5.333 3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.390 3.717 3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.139 2.884 2.456 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.070 4.268 1.384 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.570 5.473 3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.441 3.962 3.989 1.00 0.00 H new ATOM 0 HE ARG A 10 9.227 4.826 1.494 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.129 6.319 4.698 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.514 7.367 4.376 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.006 6.173 1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.572 7.284 2.347 1.00 0.00 H new ATOM 157 N CYS A 11 5.419 1.901 0.981 1.00 0.00 N ATOM 158 CA CYS A 11 5.477 0.471 0.703 1.00 0.00 C ATOM 159 C CYS A 11 6.912 -0.042 0.778 1.00 0.00 C ATOM 160 O CYS A 11 7.860 0.740 0.838 1.00 0.00 O ATOM 161 CB CYS A 11 4.890 0.173 -0.677 1.00 0.00 C ATOM 162 SG CYS A 11 4.177 -1.493 -0.834 1.00 0.00 S ATOM 0 H CYS A 11 6.195 2.438 0.594 1.00 0.00 H new ATOM 0 HA CYS A 11 4.886 -0.043 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.118 0.910 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.672 0.295 -1.427 1.00 0.00 H new ATOM 167 N ALA A 12 7.061 -1.362 0.773 1.00 0.00 N ATOM 168 CA ALA A 12 8.376 -1.985 0.839 1.00 0.00 C ATOM 169 C ALA A 12 8.951 -2.196 -0.561 1.00 0.00 C ATOM 170 O ALA A 12 8.418 -1.679 -1.542 1.00 0.00 O ATOM 171 CB ALA A 12 8.289 -3.308 1.585 1.00 0.00 C ATOM 0 H ALA A 12 6.285 -2.022 0.724 1.00 0.00 H new ATOM 0 HA ALA A 12 9.047 -1.318 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.277 -3.766 1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.925 -3.132 2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.603 -3.975 1.064 1.00 0.00 H new ATOM 177 N LYS A 13 10.042 -2.952 -0.645 1.00 0.00 N ATOM 178 CA LYS A 13 10.693 -3.227 -1.921 1.00 0.00 C ATOM 179 C LYS A 13 9.679 -3.646 -2.985 1.00 0.00 C ATOM 180 O LYS A 13 9.545 -2.993 -4.018 1.00 0.00 O ATOM 181 CB LYS A 13 11.749 -4.315 -1.737 1.00 0.00 C ATOM 182 CG LYS A 13 12.899 -4.226 -2.724 1.00 0.00 C ATOM 183 CD LYS A 13 14.198 -4.712 -2.102 1.00 0.00 C ATOM 184 CE LYS A 13 14.249 -6.230 -2.023 1.00 0.00 C ATOM 185 NZ LYS A 13 15.410 -6.788 -2.768 1.00 0.00 N ATOM 0 H LYS A 13 10.495 -3.386 0.159 1.00 0.00 H new ATOM 0 HA LYS A 13 11.173 -2.311 -2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.147 -4.255 -0.724 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.273 -5.291 -1.835 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.670 -4.823 -3.607 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.016 -3.195 -3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.041 -4.349 -2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.302 -4.292 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.307 -6.537 -0.979 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.326 -6.645 -2.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.073 -7.271 -3.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.054 -6.017 -3.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.916 -7.467 -2.164 1.00 0.00 H new ATOM 199 N TYR A 14 8.962 -4.733 -2.721 1.00 0.00 N ATOM 200 CA TYR A 14 7.957 -5.228 -3.657 1.00 0.00 C ATOM 201 C TYR A 14 7.244 -6.453 -3.096 1.00 0.00 C ATOM 202 O TYR A 14 7.734 -7.099 -2.169 1.00 0.00 O ATOM 203 CB TYR A 14 8.594 -5.565 -5.010 1.00 0.00 C ATOM 204 CG TYR A 14 9.993 -6.134 -4.913 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.293 -7.152 -4.017 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.014 -5.652 -5.723 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.569 -7.674 -3.931 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.292 -6.168 -5.643 1.00 0.00 C ATOM 209 CZ TYR A 14 12.565 -7.179 -4.745 1.00 0.00 C ATOM 210 OH TYR A 14 13.838 -7.697 -4.663 1.00 0.00 O ATOM 0 H TYR A 14 9.057 -5.287 -1.870 1.00 0.00 H new ATOM 0 HA TYR A 14 7.222 -4.437 -3.803 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.958 -6.281 -5.530 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.623 -4.662 -5.620 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.516 -7.542 -3.377 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.804 -4.860 -6.427 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.785 -8.466 -3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.074 -5.782 -6.280 1.00 0.00 H new ATOM 0 HH TYR A 14 14.416 -7.250 -5.316 1.00 0.00 H new ATOM 220 N GLY A 15 6.085 -6.767 -3.664 1.00 0.00 N ATOM 221 CA GLY A 15 5.324 -7.916 -3.205 1.00 0.00 C ATOM 222 C GLY A 15 4.023 -7.524 -2.534 1.00 0.00 C ATOM 223 O GLY A 15 3.262 -6.714 -3.063 1.00 0.00 O ATOM 0 H GLY A 15 5.659 -6.249 -4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.109 -8.567 -4.053 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.930 -8.492 -2.506 1.00 0.00 H new ATOM 227 N TYR A 16 3.764 -8.105 -1.369 1.00 0.00 N ATOM 228 CA TYR A 16 2.544 -7.818 -0.625 1.00 0.00 C ATOM 229 C TYR A 16 2.839 -6.968 0.607 1.00 0.00 C ATOM 230 O TYR A 16 3.786 -7.236 1.348 1.00 0.00 O ATOM 231 CB TYR A 16 1.858 -9.121 -0.206 1.00 0.00 C ATOM 232 CG TYR A 16 0.414 -8.941 0.203 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.081 -8.255 1.364 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.618 -9.455 -0.574 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.238 -8.089 1.741 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.939 -9.292 -0.203 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.244 -8.608 0.954 1.00 0.00 C ATOM 238 OH TYR A 16 -3.558 -8.443 1.325 1.00 0.00 O ATOM 0 H TYR A 16 4.383 -8.779 -0.919 1.00 0.00 H new ATOM 0 HA TYR A 16 1.877 -7.256 -1.279 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.907 -9.830 -1.033 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.410 -9.561 0.624 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.866 -7.845 1.982 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.383 -9.990 -1.482 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.480 -7.555 2.648 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.729 -9.699 -0.817 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.629 -8.478 2.302 1.00 0.00 H new ATOM 248 N TYR A 17 2.019 -5.945 0.822 1.00 0.00 N ATOM 249 CA TYR A 17 2.184 -5.054 1.965 1.00 0.00 C ATOM 250 C TYR A 17 0.828 -4.722 2.582 1.00 0.00 C ATOM 251 O TYR A 17 0.022 -4.005 1.987 1.00 0.00 O ATOM 252 CB TYR A 17 2.903 -3.771 1.538 1.00 0.00 C ATOM 253 CG TYR A 17 3.495 -2.986 2.690 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.108 -3.631 3.757 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.442 -1.598 2.706 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.650 -2.914 4.807 1.00 0.00 C ATOM 257 CE2 TYR A 17 3.983 -0.874 3.752 1.00 0.00 C ATOM 258 CZ TYR A 17 4.586 -1.537 4.799 1.00 0.00 C ATOM 259 OH TYR A 17 5.126 -0.821 5.843 1.00 0.00 O ATOM 0 H TYR A 17 1.231 -5.712 0.218 1.00 0.00 H new ATOM 0 HA TYR A 17 2.791 -5.561 2.716 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.699 -4.028 0.839 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.200 -3.134 1.001 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.162 -4.710 3.766 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.970 -1.075 1.887 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.122 -3.430 5.630 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.933 0.205 3.749 1.00 0.00 H new ATOM 0 HH TYR A 17 4.745 0.082 5.852 1.00 0.00 H new ATOM 269 N GLN A 18 0.579 -5.258 3.774 1.00 0.00 N ATOM 270 CA GLN A 18 -0.684 -5.034 4.476 1.00 0.00 C ATOM 271 C GLN A 18 -1.071 -3.557 4.479 1.00 0.00 C ATOM 272 O GLN A 18 -2.253 -3.216 4.491 1.00 0.00 O ATOM 273 CB GLN A 18 -0.589 -5.547 5.914 1.00 0.00 C ATOM 274 CG GLN A 18 -1.904 -6.085 6.456 1.00 0.00 C ATOM 275 CD GLN A 18 -1.885 -7.589 6.651 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.362 -8.327 5.818 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.458 -8.049 7.757 1.00 0.00 N ATOM 0 H GLN A 18 1.238 -5.853 4.277 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.459 -5.586 3.944 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.163 -6.334 5.961 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.244 -4.738 6.558 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.125 -5.602 7.408 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.710 -5.822 5.771 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.880 -7.400 8.421 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.476 -9.052 7.943 1.00 0.00 H new ATOM 286 N GLU A 19 -0.071 -2.684 4.467 1.00 0.00 N ATOM 287 CA GLU A 19 -0.316 -1.247 4.469 1.00 0.00 C ATOM 288 C GLU A 19 -0.971 -0.806 3.163 1.00 0.00 C ATOM 289 O GLU A 19 -1.929 -0.032 3.165 1.00 0.00 O ATOM 290 CB GLU A 19 0.993 -0.486 4.688 1.00 0.00 C ATOM 291 CG GLU A 19 0.950 0.467 5.873 1.00 0.00 C ATOM 292 CD GLU A 19 2.135 1.411 5.905 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.279 0.935 5.749 1.00 0.00 O ATOM 294 OE2 GLU A 19 1.919 2.627 6.089 1.00 0.00 O ATOM 0 H GLU A 19 0.915 -2.945 4.456 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.998 -1.018 5.288 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.800 -1.203 4.838 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.231 0.078 3.786 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.028 1.048 5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.925 -0.110 6.798 1.00 0.00 H new ATOM 301 N CYS A 20 -0.444 -1.303 2.048 1.00 0.00 N ATOM 302 CA CYS A 20 -0.975 -0.959 0.734 1.00 0.00 C ATOM 303 C CYS A 20 -2.372 -1.542 0.533 1.00 0.00 C ATOM 304 O CYS A 20 -3.307 -0.824 0.181 1.00 0.00 O ATOM 305 CB CYS A 20 -0.037 -1.462 -0.364 1.00 0.00 C ATOM 306 SG CYS A 20 0.198 -0.285 -1.735 1.00 0.00 S ATOM 0 H CYS A 20 0.349 -1.944 2.028 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.047 0.127 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.934 -1.688 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.431 -2.396 -0.764 1.00 0.00 H new ATOM 311 N GLN A 21 -2.506 -2.846 0.757 1.00 0.00 N ATOM 312 CA GLN A 21 -3.791 -3.519 0.595 1.00 0.00 C ATOM 313 C GLN A 21 -4.854 -2.891 1.491 1.00 0.00 C ATOM 314 O GLN A 21 -6.038 -2.882 1.152 1.00 0.00 O ATOM 315 CB GLN A 21 -3.659 -5.010 0.903 1.00 0.00 C ATOM 316 CG GLN A 21 -3.298 -5.304 2.346 1.00 0.00 C ATOM 317 CD GLN A 21 -4.282 -6.240 3.019 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.908 -7.308 3.503 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.549 -5.843 3.055 1.00 0.00 N ATOM 0 H GLN A 21 -1.743 -3.456 1.050 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.102 -3.400 -0.443 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.600 -5.506 0.665 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.898 -5.441 0.252 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.301 -5.744 2.384 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.255 -4.368 2.903 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.815 -4.950 2.641 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.256 -6.432 3.496 1.00 0.00 H new ATOM 328 N ASP A 22 -4.425 -2.361 2.632 1.00 0.00 N ATOM 329 CA ASP A 22 -5.343 -1.726 3.570 1.00 0.00 C ATOM 330 C ASP A 22 -5.830 -0.389 3.022 1.00 0.00 C ATOM 331 O ASP A 22 -7.008 -0.054 3.134 1.00 0.00 O ATOM 332 CB ASP A 22 -4.663 -1.519 4.924 1.00 0.00 C ATOM 333 CG ASP A 22 -4.831 -2.711 5.845 1.00 0.00 C ATOM 334 OD1 ASP A 22 -5.974 -3.193 5.991 1.00 0.00 O ATOM 335 OD2 ASP A 22 -3.819 -3.165 6.421 1.00 0.00 O ATOM 0 H ASP A 22 -3.449 -2.359 2.929 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.203 -2.383 3.704 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.601 -1.331 4.769 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.077 -0.632 5.403 1.00 0.00 H new ATOM 340 N CYS A 23 -4.913 0.365 2.424 1.00 0.00 N ATOM 341 CA CYS A 23 -5.243 1.663 1.852 1.00 0.00 C ATOM 342 C CYS A 23 -6.299 1.525 0.763 1.00 0.00 C ATOM 343 O CYS A 23 -7.389 2.091 0.862 1.00 0.00 O ATOM 344 CB CYS A 23 -3.990 2.308 1.274 1.00 0.00 C ATOM 345 SG CYS A 23 -3.950 4.125 1.412 1.00 0.00 S ATOM 0 H CYS A 23 -3.934 0.097 2.324 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.645 2.294 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.117 1.897 1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.906 2.033 0.223 1.00 0.00 H new ATOM 350 N CYS A 24 -5.968 0.767 -0.274 1.00 0.00 N ATOM 351 CA CYS A 24 -6.879 0.545 -1.389 1.00 0.00 C ATOM 352 C CYS A 24 -8.228 0.028 -0.897 1.00 0.00 C ATOM 353 O CYS A 24 -9.274 0.616 -1.180 1.00 0.00 O ATOM 354 CB CYS A 24 -6.259 -0.446 -2.372 1.00 0.00 C ATOM 355 SG CYS A 24 -6.945 -0.354 -4.056 1.00 0.00 S ATOM 0 H CYS A 24 -5.070 0.293 -0.366 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.047 1.496 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.184 -0.270 -2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.400 -1.457 -1.989 1.00 0.00 H new ATOM 360 N LYS A 25 -8.197 -1.073 -0.151 1.00 0.00 N ATOM 361 CA LYS A 25 -9.413 -1.669 0.393 1.00 0.00 C ATOM 362 C LYS A 25 -10.282 -0.604 1.060 1.00 0.00 C ATOM 363 O LYS A 25 -11.502 -0.589 0.894 1.00 0.00 O ATOM 364 CB LYS A 25 -9.055 -2.763 1.402 1.00 0.00 C ATOM 365 CG LYS A 25 -10.252 -3.317 2.159 1.00 0.00 C ATOM 366 CD LYS A 25 -10.562 -2.485 3.395 1.00 0.00 C ATOM 367 CE LYS A 25 -10.166 -3.209 4.673 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.963 -2.600 5.307 1.00 0.00 N ATOM 0 H LYS A 25 -7.341 -1.571 0.091 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.978 -2.112 -0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.559 -3.580 0.877 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.338 -2.363 2.118 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.122 -3.335 1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.053 -4.348 2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.032 -1.534 3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.627 -2.255 3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.998 -3.185 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.967 -4.257 4.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.726 -3.122 6.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.162 -2.645 4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.161 -1.607 5.544 1.00 0.00 H new ATOM 382 N ASN A 26 -9.641 0.288 1.808 1.00 0.00 N ATOM 383 CA ASN A 26 -10.349 1.359 2.494 1.00 0.00 C ATOM 384 C ASN A 26 -10.918 2.357 1.493 1.00 0.00 C ATOM 385 O ASN A 26 -11.922 3.018 1.761 1.00 0.00 O ATOM 386 CB ASN A 26 -9.413 2.075 3.471 1.00 0.00 C ATOM 387 CG ASN A 26 -10.043 2.277 4.835 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.026 3.003 4.975 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.477 1.633 5.849 1.00 0.00 N ATOM 0 H ASN A 26 -8.631 0.289 1.954 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.175 0.918 3.052 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.495 1.497 3.580 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.132 3.043 3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.857 1.730 6.791 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.662 1.041 5.686 1.00 0.00 H new ATOM 396 N ALA A 27 -10.273 2.461 0.334 1.00 0.00 N ATOM 397 CA ALA A 27 -10.719 3.375 -0.708 1.00 0.00 C ATOM 398 C ALA A 27 -12.018 2.886 -1.337 1.00 0.00 C ATOM 399 O ALA A 27 -12.861 3.683 -1.747 1.00 0.00 O ATOM 400 CB ALA A 27 -9.641 3.533 -1.770 1.00 0.00 C ATOM 0 H ALA A 27 -9.440 1.923 0.095 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.906 4.348 -0.253 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.989 4.219 -2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.735 3.931 -1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.426 2.563 -2.217 1.00 0.00 H new ATOM 406 N GLY A 28 -12.174 1.567 -1.404 1.00 0.00 N ATOM 407 CA GLY A 28 -13.373 0.994 -1.979 1.00 0.00 C ATOM 408 C GLY A 28 -13.101 -0.250 -2.806 1.00 0.00 C ATOM 409 O GLY A 28 -14.034 -0.924 -3.243 1.00 0.00 O ATOM 0 H GLY A 28 -11.491 0.887 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.070 0.746 -1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.861 1.740 -2.606 1.00 0.00 H new ATOM 413 N HIS A 29 -11.826 -0.558 -3.028 1.00 0.00 N ATOM 414 CA HIS A 29 -11.451 -1.727 -3.812 1.00 0.00 C ATOM 415 C HIS A 29 -11.182 -2.929 -2.901 1.00 0.00 C ATOM 416 O HIS A 29 -11.824 -3.080 -1.862 1.00 0.00 O ATOM 417 CB HIS A 29 -10.228 -1.405 -4.674 1.00 0.00 C ATOM 418 CG HIS A 29 -10.367 -0.134 -5.453 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.263 0.018 -6.490 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.720 1.051 -5.341 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.162 1.240 -6.983 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.233 1.887 -6.302 1.00 0.00 N ATOM 0 H HIS A 29 -11.038 -0.014 -2.676 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.279 -1.991 -4.470 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.349 -1.335 -4.033 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.053 -2.229 -5.366 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.945 1.293 -4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.740 1.641 -7.802 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.944 2.852 -6.464 1.00 0.00 H new ATOM 431 N ASN A 30 -10.241 -3.787 -3.294 1.00 0.00 N ATOM 432 CA ASN A 30 -9.910 -4.970 -2.507 1.00 0.00 C ATOM 433 C ASN A 30 -8.537 -4.834 -1.857 1.00 0.00 C ATOM 434 O ASN A 30 -8.369 -5.133 -0.675 1.00 0.00 O ATOM 435 CB ASN A 30 -9.948 -6.220 -3.392 1.00 0.00 C ATOM 436 CG ASN A 30 -11.173 -7.073 -3.133 1.00 0.00 C ATOM 437 OD1 ASN A 30 -12.133 -7.052 -3.903 1.00 0.00 O ATOM 438 ND2 ASN A 30 -11.147 -7.831 -2.041 1.00 0.00 N ATOM 0 H ASN A 30 -9.697 -3.684 -4.151 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.653 -5.066 -1.715 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.932 -5.921 -4.440 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.051 -6.814 -3.216 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.944 -8.426 -1.814 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.330 -7.818 -1.430 1.00 0.00 H new ATOM 445 N GLY A 31 -7.556 -4.382 -2.633 1.00 0.00 N ATOM 446 CA GLY A 31 -6.217 -4.219 -2.108 1.00 0.00 C ATOM 447 C GLY A 31 -5.264 -3.631 -3.126 1.00 0.00 C ATOM 448 O GLY A 31 -5.687 -2.968 -4.074 1.00 0.00 O ATOM 0 H GLY A 31 -7.667 -4.127 -3.614 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.250 -3.573 -1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.839 -5.187 -1.778 1.00 0.00 H new ATOM 452 N GLY A 32 -3.974 -3.872 -2.931 1.00 0.00 N ATOM 453 CA GLY A 32 -2.976 -3.354 -3.846 1.00 0.00 C ATOM 454 C GLY A 32 -1.689 -4.154 -3.821 1.00 0.00 C ATOM 455 O GLY A 32 -1.532 -5.067 -3.010 1.00 0.00 O ATOM 0 H GLY A 32 -3.601 -4.418 -2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.381 -3.356 -4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.759 -2.317 -3.592 1.00 0.00 H new ATOM 459 N THR A 33 -0.766 -3.811 -4.713 1.00 0.00 N ATOM 460 CA THR A 33 0.516 -4.502 -4.795 1.00 0.00 C ATOM 461 C THR A 33 1.671 -3.540 -4.534 1.00 0.00 C ATOM 462 O THR A 33 1.513 -2.322 -4.625 1.00 0.00 O ATOM 463 CB THR A 33 0.680 -5.152 -6.169 1.00 0.00 C ATOM 464 OG1 THR A 33 1.995 -5.654 -6.332 1.00 0.00 O ATOM 465 CG2 THR A 33 0.404 -4.206 -7.316 1.00 0.00 C ATOM 0 H THR A 33 -0.882 -3.057 -5.391 1.00 0.00 H new ATOM 0 HA THR A 33 0.533 -5.277 -4.029 1.00 0.00 H new ATOM 0 HB THR A 33 -0.056 -5.955 -6.198 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.080 -6.068 -7.216 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.539 -4.731 -8.261 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.620 -3.840 -7.247 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.095 -3.364 -7.267 1.00 0.00 H new ATOM 473 N CYS A 34 2.832 -4.098 -4.210 1.00 0.00 N ATOM 474 CA CYS A 34 4.020 -3.298 -3.936 1.00 0.00 C ATOM 475 C CYS A 34 4.975 -3.321 -5.124 1.00 0.00 C ATOM 476 O CYS A 34 5.350 -4.391 -5.607 1.00 0.00 O ATOM 477 CB CYS A 34 4.728 -3.818 -2.687 1.00 0.00 C ATOM 478 SG CYS A 34 5.640 -2.544 -1.765 1.00 0.00 S ATOM 0 H CYS A 34 2.976 -5.105 -4.130 1.00 0.00 H new ATOM 0 HA CYS A 34 3.706 -2.268 -3.766 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.989 -4.271 -2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.422 -4.607 -2.978 1.00 0.00 H new ATOM 483 N MET A 35 5.360 -2.137 -5.595 1.00 0.00 N ATOM 484 CA MET A 35 6.263 -2.029 -6.733 1.00 0.00 C ATOM 485 C MET A 35 7.390 -1.032 -6.467 1.00 0.00 C ATOM 486 O MET A 35 7.239 0.165 -6.700 1.00 0.00 O ATOM 487 CB MET A 35 5.483 -1.607 -7.979 1.00 0.00 C ATOM 488 CG MET A 35 4.871 -2.773 -8.739 1.00 0.00 C ATOM 489 SD MET A 35 4.068 -2.259 -10.268 1.00 0.00 S ATOM 490 CE MET A 35 5.442 -2.336 -11.415 1.00 0.00 C ATOM 0 H MET A 35 5.061 -1.243 -5.206 1.00 0.00 H new ATOM 0 HA MET A 35 6.713 -3.009 -6.894 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.690 -0.920 -7.685 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.149 -1.059 -8.646 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.649 -3.501 -8.969 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.143 -3.275 -8.102 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.103 -2.045 -12.409 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.229 -1.657 -11.086 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.832 -3.353 -11.448 1.00 0.00 H new ATOM 500 N PHE A 36 8.524 -1.538 -5.993 1.00 0.00 N ATOM 501 CA PHE A 36 9.685 -0.699 -5.713 1.00 0.00 C ATOM 502 C PHE A 36 9.310 0.529 -4.883 1.00 0.00 C ATOM 503 O PHE A 36 9.440 1.665 -5.340 1.00 0.00 O ATOM 504 CB PHE A 36 10.342 -0.274 -7.027 1.00 0.00 C ATOM 505 CG PHE A 36 11.493 0.674 -6.855 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.687 0.230 -6.319 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.381 2.003 -7.229 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.754 1.093 -6.156 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.444 2.873 -7.070 1.00 0.00 C ATOM 510 CZ PHE A 36 13.633 2.417 -6.533 1.00 0.00 C ATOM 0 H PHE A 36 8.664 -2.529 -5.794 1.00 0.00 H new ATOM 0 HA PHE A 36 10.392 -1.285 -5.125 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.692 -1.164 -7.551 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.590 0.195 -7.662 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.787 -0.804 -6.024 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.454 2.364 -7.649 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.681 0.733 -5.735 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.345 3.907 -7.365 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.465 3.094 -6.408 1.00 0.00 H new ATOM 520 N PHE A 37 8.860 0.292 -3.656 1.00 0.00 N ATOM 521 CA PHE A 37 8.486 1.376 -2.755 1.00 0.00 C ATOM 522 C PHE A 37 7.320 2.198 -3.301 1.00 0.00 C ATOM 523 O PHE A 37 7.060 3.306 -2.831 1.00 0.00 O ATOM 524 CB PHE A 37 9.699 2.270 -2.491 1.00 0.00 C ATOM 525 CG PHE A 37 10.934 1.492 -2.130 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.834 0.329 -1.385 1.00 0.00 C ATOM 527 CD2 PHE A 37 12.189 1.916 -2.537 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.959 -0.399 -1.053 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.321 1.191 -2.206 1.00 0.00 C ATOM 530 CZ PHE A 37 13.204 0.031 -1.463 1.00 0.00 C ATOM 0 H PHE A 37 8.745 -0.642 -3.262 1.00 0.00 H new ATOM 0 HA PHE A 37 8.152 0.933 -1.817 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.901 2.871 -3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.464 2.963 -1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.863 -0.013 -1.059 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.285 2.821 -3.118 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.864 -1.305 -0.473 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.294 1.531 -2.528 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.085 -0.537 -1.204 1.00 0.00 H new ATOM 540 N LYS A 38 6.608 1.645 -4.279 1.00 0.00 N ATOM 541 CA LYS A 38 5.458 2.328 -4.862 1.00 0.00 C ATOM 542 C LYS A 38 4.174 1.596 -4.490 1.00 0.00 C ATOM 543 O LYS A 38 4.049 0.393 -4.714 1.00 0.00 O ATOM 544 CB LYS A 38 5.591 2.420 -6.384 1.00 0.00 C ATOM 545 CG LYS A 38 6.913 3.012 -6.845 1.00 0.00 C ATOM 546 CD LYS A 38 6.920 3.260 -8.344 1.00 0.00 C ATOM 547 CE LYS A 38 7.663 4.539 -8.693 1.00 0.00 C ATOM 548 NZ LYS A 38 8.428 4.409 -9.964 1.00 0.00 N ATOM 0 H LYS A 38 6.806 0.730 -4.683 1.00 0.00 H new ATOM 0 HA LYS A 38 5.421 3.341 -4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.480 1.423 -6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.775 3.027 -6.776 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.096 3.949 -6.319 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.727 2.336 -6.583 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.388 2.416 -8.851 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.895 3.323 -8.708 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.951 5.360 -8.780 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.346 4.794 -7.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.920 5.303 -10.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.125 3.643 -9.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.774 4.191 -10.742 1.00 0.00 H new ATOM 562 N CYS A 39 3.229 2.324 -3.907 1.00 0.00 N ATOM 563 CA CYS A 39 1.965 1.732 -3.489 1.00 0.00 C ATOM 564 C CYS A 39 0.924 1.798 -4.602 1.00 0.00 C ATOM 565 O CYS A 39 0.420 2.870 -4.933 1.00 0.00 O ATOM 566 CB CYS A 39 1.438 2.439 -2.237 1.00 0.00 C ATOM 567 SG CYS A 39 1.070 1.319 -0.849 1.00 0.00 S ATOM 0 H CYS A 39 3.314 3.322 -3.714 1.00 0.00 H new ATOM 0 HA CYS A 39 2.148 0.682 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.174 3.174 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.533 2.988 -2.497 1.00 0.00 H new ATOM 572 N LYS A 40 0.599 0.639 -5.164 1.00 0.00 N ATOM 573 CA LYS A 40 -0.391 0.554 -6.230 1.00 0.00 C ATOM 574 C LYS A 40 -1.571 -0.302 -5.786 1.00 0.00 C ATOM 575 O LYS A 40 -1.486 -1.013 -4.785 1.00 0.00 O ATOM 576 CB LYS A 40 0.237 -0.030 -7.497 1.00 0.00 C ATOM 577 CG LYS A 40 -0.216 0.660 -8.774 1.00 0.00 C ATOM 578 CD LYS A 40 -0.418 -0.334 -9.906 1.00 0.00 C ATOM 579 CE LYS A 40 -1.892 -0.636 -10.128 1.00 0.00 C ATOM 580 NZ LYS A 40 -2.129 -1.346 -11.416 1.00 0.00 N ATOM 0 H LYS A 40 1.008 -0.257 -4.898 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.749 1.559 -6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.322 0.041 -7.421 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.009 -1.090 -7.559 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.147 1.195 -8.588 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.525 1.403 -9.069 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.015 0.065 -10.823 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.113 -1.258 -9.679 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.265 -1.245 -9.305 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.458 0.295 -10.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.146 -1.532 -11.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.797 -0.755 -12.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.610 -2.247 -11.416 1.00 0.00 H new ATOM 594 N CYS A 41 -2.673 -0.231 -6.525 1.00 0.00 N ATOM 595 CA CYS A 41 -3.860 -0.998 -6.191 1.00 0.00 C ATOM 596 C CYS A 41 -3.922 -2.290 -6.996 1.00 0.00 C ATOM 597 O CYS A 41 -2.981 -2.639 -7.710 1.00 0.00 O ATOM 598 CB CYS A 41 -5.109 -0.165 -6.458 1.00 0.00 C ATOM 599 SG CYS A 41 -5.645 0.850 -5.044 1.00 0.00 S ATOM 0 H CYS A 41 -2.766 0.350 -7.358 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.812 -1.255 -5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.921 0.489 -7.310 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.923 -0.832 -6.742 1.00 0.00 H new ATOM 604 N ALA A 42 -5.039 -2.993 -6.873 1.00 0.00 N ATOM 605 CA ALA A 42 -5.237 -4.249 -7.585 1.00 0.00 C ATOM 606 C ALA A 42 -6.038 -4.035 -8.864 1.00 0.00 C ATOM 607 O ALA A 42 -5.483 -4.275 -9.957 1.00 0.00 O ATOM 608 CB ALA A 42 -5.933 -5.259 -6.686 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.216 -3.631 -8.763 1.00 0.00 O ATOM 0 H ALA A 42 -5.825 -2.714 -6.285 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.258 -4.640 -7.863 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.075 -6.193 -7.230 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.321 -5.443 -5.803 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.903 -4.866 -6.380 1.00 0.00 H new TER 615 ALA A 42