USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 262 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 25 LYS NZ :NH3+ -152:sc= -0.108 (180deg=-0.478) USER MOD Set 1.2: A 26 ASN : amide:sc= 0 X(o=-0.11,f=-0.18) USER MOD Set 2.1: A 16 TYR OH : rot -37:sc= 0.0893 USER MOD Set 2.2: A 21 GLN : amide:sc= -0.688 K(o=-0.6,f=-5.9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -75:sc= 0.69 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.308 K(o=-0.31,f=-2.6!) USER MOD Single : A 29 HIS : no HD1:sc= -0.871 K(o=-0.87,f=-1.5) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.352 USER MOD Single : A 35 MET CE :methyl -145:sc= -0.501 (180deg=-1.86!) 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 62 N CYS A 5 -3.218 6.780 -2.524 1.00 0.00 N ATOM 63 CA CYS A 5 -2.376 6.259 -1.454 1.00 0.00 C ATOM 64 C CYS A 5 -0.977 5.919 -1.965 1.00 0.00 C ATOM 65 O CYS A 5 -0.034 5.806 -1.183 1.00 0.00 O ATOM 66 CB CYS A 5 -3.018 5.019 -0.829 1.00 0.00 C ATOM 67 SG CYS A 5 -2.409 4.628 0.844 1.00 0.00 S ATOM 0 HA CYS A 5 -2.282 7.036 -0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.097 5.165 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.837 4.163 -1.479 1.00 0.00 H new ATOM 72 N VAL A 6 -0.848 5.756 -3.280 1.00 0.00 N ATOM 73 CA VAL A 6 0.438 5.428 -3.890 1.00 0.00 C ATOM 74 C VAL A 6 1.542 6.360 -3.400 1.00 0.00 C ATOM 75 O VAL A 6 2.627 5.912 -3.031 1.00 0.00 O ATOM 76 CB VAL A 6 0.370 5.500 -5.423 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.629 4.909 -6.041 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.875 4.795 -5.945 1.00 0.00 C ATOM 0 H VAL A 6 -1.618 5.846 -3.943 1.00 0.00 H new ATOM 0 HA VAL A 6 0.671 4.406 -3.590 1.00 0.00 H new ATOM 0 HB VAL A 6 0.307 6.549 -5.714 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.563 4.968 -7.127 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.500 5.469 -5.699 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.727 3.866 -5.740 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.901 4.860 -7.033 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.853 3.748 -5.644 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.764 5.273 -5.532 1.00 0.00 H new ATOM 88 N ASP A 7 1.256 7.658 -3.400 1.00 0.00 N ATOM 89 CA ASP A 7 2.225 8.653 -2.954 1.00 0.00 C ATOM 90 C ASP A 7 2.018 8.999 -1.482 1.00 0.00 C ATOM 91 O ASP A 7 2.947 9.434 -0.802 1.00 0.00 O ATOM 92 CB ASP A 7 2.116 9.919 -3.807 1.00 0.00 C ATOM 93 CG ASP A 7 3.461 10.575 -4.044 1.00 0.00 C ATOM 94 OD1 ASP A 7 4.491 9.875 -3.935 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.487 11.788 -4.339 1.00 0.00 O ATOM 0 H ASP A 7 0.362 8.045 -3.703 1.00 0.00 H new ATOM 0 HA ASP A 7 3.222 8.228 -3.070 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.663 9.669 -4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.451 10.629 -3.315 1.00 0.00 H new ATOM 100 N LYS A 8 0.795 8.804 -0.997 1.00 0.00 N ATOM 101 CA LYS A 8 0.469 9.098 0.394 1.00 0.00 C ATOM 102 C LYS A 8 1.227 8.173 1.343 1.00 0.00 C ATOM 103 O LYS A 8 2.085 8.619 2.104 1.00 0.00 O ATOM 104 CB LYS A 8 -1.036 8.961 0.626 1.00 0.00 C ATOM 105 CG LYS A 8 -1.549 9.784 1.798 1.00 0.00 C ATOM 106 CD LYS A 8 -2.189 8.906 2.862 1.00 0.00 C ATOM 107 CE LYS A 8 -3.501 8.311 2.376 1.00 0.00 C ATOM 108 NZ LYS A 8 -4.520 8.252 3.462 1.00 0.00 N ATOM 0 H LYS A 8 0.015 8.444 -1.546 1.00 0.00 H new ATOM 0 HA LYS A 8 0.772 10.125 0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.564 9.264 -0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.275 7.911 0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.725 10.346 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.277 10.512 1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.503 8.104 3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.366 9.494 3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.886 8.908 1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.324 7.307 1.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.400 7.840 3.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.164 7.662 4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.709 9.212 3.814 1.00 0.00 H new ATOM 122 N SER A 9 0.903 6.885 1.294 1.00 0.00 N ATOM 123 CA SER A 9 1.552 5.901 2.152 1.00 0.00 C ATOM 124 C SER A 9 2.798 5.326 1.483 1.00 0.00 C ATOM 125 O SER A 9 2.977 5.447 0.271 1.00 0.00 O ATOM 126 CB SER A 9 0.579 4.772 2.495 1.00 0.00 C ATOM 127 OG SER A 9 0.903 4.180 3.742 1.00 0.00 O ATOM 0 H SER A 9 0.195 6.499 0.669 1.00 0.00 H new ATOM 0 HA SER A 9 1.855 6.404 3.070 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.438 5.162 2.527 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.605 4.015 1.712 1.00 0.00 H new ATOM 0 HG SER A 9 1.689 3.605 3.637 1.00 0.00 H new ATOM 133 N ARG A 10 3.658 4.703 2.285 1.00 0.00 N ATOM 134 CA ARG A 10 4.888 4.110 1.778 1.00 0.00 C ATOM 135 C ARG A 10 4.686 2.635 1.440 1.00 0.00 C ATOM 136 O ARG A 10 3.555 2.161 1.337 1.00 0.00 O ATOM 137 CB ARG A 10 6.007 4.262 2.809 1.00 0.00 C ATOM 138 CG ARG A 10 7.349 4.623 2.195 1.00 0.00 C ATOM 139 CD ARG A 10 8.504 4.147 3.061 1.00 0.00 C ATOM 140 NE ARG A 10 8.862 5.127 4.084 1.00 0.00 N ATOM 141 CZ ARG A 10 9.846 4.955 4.964 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.571 3.844 4.951 1.00 0.00 N ATOM 143 NH2 ARG A 10 10.104 5.897 5.862 1.00 0.00 N ATOM 0 H ARG A 10 3.523 4.597 3.290 1.00 0.00 H new ATOM 0 HA ARG A 10 5.167 4.634 0.864 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.726 5.032 3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.109 3.329 3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.428 4.177 1.204 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.412 5.703 2.065 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.234 3.206 3.540 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.371 3.947 2.431 1.00 0.00 H new ATOM 0 HE ARG A 10 8.326 5.994 4.126 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.376 3.116 4.264 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.324 3.718 5.628 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.549 6.752 5.878 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.858 5.766 6.537 1.00 0.00 H new ATOM 157 N CYS A 11 5.792 1.917 1.268 1.00 0.00 N ATOM 158 CA CYS A 11 5.740 0.498 0.940 1.00 0.00 C ATOM 159 C CYS A 11 7.127 -0.132 1.038 1.00 0.00 C ATOM 160 O CYS A 11 8.121 0.564 1.250 1.00 0.00 O ATOM 161 CB CYS A 11 5.177 0.301 -0.469 1.00 0.00 C ATOM 162 SG CYS A 11 4.294 -1.270 -0.707 1.00 0.00 S ATOM 0 H CYS A 11 6.735 2.296 1.351 1.00 0.00 H new ATOM 0 HA CYS A 11 5.084 0.006 1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.499 1.124 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.996 0.357 -1.186 1.00 0.00 H new ATOM 167 N ALA A 12 7.189 -1.451 0.877 1.00 0.00 N ATOM 168 CA ALA A 12 8.452 -2.172 0.943 1.00 0.00 C ATOM 169 C ALA A 12 9.101 -2.251 -0.435 1.00 0.00 C ATOM 170 O ALA A 12 8.570 -1.718 -1.409 1.00 0.00 O ATOM 171 CB ALA A 12 8.233 -3.567 1.510 1.00 0.00 C ATOM 0 H ALA A 12 6.376 -2.041 0.700 1.00 0.00 H new ATOM 0 HA ALA A 12 9.125 -1.628 1.605 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.185 -4.096 1.554 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.814 -3.490 2.513 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.543 -4.116 0.869 1.00 0.00 H new ATOM 177 N LYS A 13 10.252 -2.913 -0.514 1.00 0.00 N ATOM 178 CA LYS A 13 10.972 -3.056 -1.768 1.00 0.00 C ATOM 179 C LYS A 13 10.058 -3.555 -2.886 1.00 0.00 C ATOM 180 O LYS A 13 10.086 -3.035 -4.000 1.00 0.00 O ATOM 181 CB LYS A 13 12.140 -4.014 -1.569 1.00 0.00 C ATOM 182 CG LYS A 13 13.366 -3.661 -2.392 1.00 0.00 C ATOM 183 CD LYS A 13 14.633 -4.224 -1.770 1.00 0.00 C ATOM 184 CE LYS A 13 14.830 -3.728 -0.345 1.00 0.00 C ATOM 185 NZ LYS A 13 16.271 -3.585 -0.001 1.00 0.00 N ATOM 0 H LYS A 13 10.705 -3.360 0.283 1.00 0.00 H new ATOM 0 HA LYS A 13 11.346 -2.077 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.413 -4.026 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.819 -5.023 -1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.251 -4.051 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.450 -2.577 -2.475 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.587 -5.313 -1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.493 -3.940 -2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.331 -2.767 -0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.358 -4.423 0.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.362 -3.245 0.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.743 -4.507 -0.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.716 -2.903 -0.647 1.00 0.00 H new ATOM 199 N TYR A 14 9.247 -4.563 -2.580 1.00 0.00 N ATOM 200 CA TYR A 14 8.323 -5.126 -3.563 1.00 0.00 C ATOM 201 C TYR A 14 7.611 -6.353 -3.005 1.00 0.00 C ATOM 202 O TYR A 14 8.105 -7.004 -2.084 1.00 0.00 O ATOM 203 CB TYR A 14 9.060 -5.498 -4.856 1.00 0.00 C ATOM 204 CG TYR A 14 10.493 -5.938 -4.644 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.807 -6.927 -3.720 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.530 -5.363 -5.367 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.115 -7.331 -3.524 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.839 -5.761 -5.177 1.00 0.00 C ATOM 209 CZ TYR A 14 13.126 -6.744 -4.255 1.00 0.00 C ATOM 210 OH TYR A 14 14.429 -7.144 -4.063 1.00 0.00 O ATOM 0 H TYR A 14 9.210 -5.007 -1.662 1.00 0.00 H new ATOM 0 HA TYR A 14 7.579 -4.362 -3.789 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.515 -6.299 -5.355 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.050 -4.639 -5.527 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.017 -7.388 -3.146 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.309 -4.592 -6.090 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.343 -8.102 -2.803 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.634 -5.304 -5.748 1.00 0.00 H new ATOM 0 HH TYR A 14 15.019 -6.633 -4.656 1.00 0.00 H new ATOM 220 N GLY A 15 6.449 -6.663 -3.570 1.00 0.00 N ATOM 221 CA GLY A 15 5.690 -7.815 -3.116 1.00 0.00 C ATOM 222 C GLY A 15 4.348 -7.436 -2.522 1.00 0.00 C ATOM 223 O GLY A 15 3.614 -6.631 -3.093 1.00 0.00 O ATOM 0 H GLY A 15 6.019 -6.139 -4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.533 -8.494 -3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.272 -8.357 -2.371 1.00 0.00 H new ATOM 227 N TYR A 16 4.026 -8.022 -1.373 1.00 0.00 N ATOM 228 CA TYR A 16 2.762 -7.746 -0.701 1.00 0.00 C ATOM 229 C TYR A 16 2.980 -6.905 0.554 1.00 0.00 C ATOM 230 O TYR A 16 3.841 -7.212 1.377 1.00 0.00 O ATOM 231 CB TYR A 16 2.062 -9.056 -0.335 1.00 0.00 C ATOM 232 CG TYR A 16 0.616 -8.878 0.072 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.284 -8.252 1.267 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.415 -9.338 -0.737 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.037 -8.089 1.643 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.736 -9.179 -0.368 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.042 -8.553 0.822 1.00 0.00 C ATOM 238 OH TYR A 16 -3.357 -8.393 1.193 1.00 0.00 O ATOM 0 H TYR A 16 4.624 -8.691 -0.888 1.00 0.00 H new ATOM 0 HA TYR A 16 2.131 -7.181 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.110 -9.734 -1.187 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.604 -9.532 0.482 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.069 -7.887 1.912 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.180 -9.828 -1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.280 -7.601 2.575 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.526 -9.543 -1.008 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.440 -8.511 2.162 1.00 0.00 H new ATOM 248 N TYR A 17 2.188 -5.847 0.691 1.00 0.00 N ATOM 249 CA TYR A 17 2.287 -4.960 1.846 1.00 0.00 C ATOM 250 C TYR A 17 0.909 -4.718 2.454 1.00 0.00 C ATOM 251 O TYR A 17 0.071 -4.035 1.866 1.00 0.00 O ATOM 252 CB TYR A 17 2.926 -3.629 1.439 1.00 0.00 C ATOM 253 CG TYR A 17 3.643 -2.924 2.569 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.452 -3.628 3.453 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.512 -1.552 2.750 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.108 -2.984 4.486 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.166 -0.902 3.780 1.00 0.00 C ATOM 258 CZ TYR A 17 4.963 -1.622 4.644 1.00 0.00 C ATOM 259 OH TYR A 17 5.615 -0.978 5.670 1.00 0.00 O ATOM 0 H TYR A 17 1.470 -5.582 0.017 1.00 0.00 H new ATOM 0 HA TYR A 17 2.918 -5.438 2.596 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.633 -3.809 0.629 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.152 -2.970 1.046 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.570 -4.695 3.331 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.889 -0.984 2.075 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.731 -3.546 5.166 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.053 0.165 3.907 1.00 0.00 H new ATOM 0 HH TYR A 17 5.407 -0.021 5.640 1.00 0.00 H new ATOM 269 N GLN A 18 0.681 -5.289 3.633 1.00 0.00 N ATOM 270 CA GLN A 18 -0.599 -5.146 4.324 1.00 0.00 C ATOM 271 C GLN A 18 -1.032 -3.684 4.398 1.00 0.00 C ATOM 272 O GLN A 18 -2.226 -3.382 4.407 1.00 0.00 O ATOM 273 CB GLN A 18 -0.507 -5.733 5.734 1.00 0.00 C ATOM 274 CG GLN A 18 -1.798 -6.377 6.211 1.00 0.00 C ATOM 275 CD GLN A 18 -1.812 -7.879 5.999 1.00 0.00 C ATOM 276 OE1 GLN A 18 -0.784 -8.484 5.697 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.981 -8.488 6.158 1.00 0.00 N ATOM 0 H GLN A 18 1.367 -5.856 4.132 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.349 -5.693 3.753 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.290 -6.476 5.758 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.227 -4.942 6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.938 -6.162 7.270 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.640 -5.931 5.681 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.808 -7.946 6.409 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.052 -9.497 6.029 1.00 0.00 H new ATOM 286 N GLU A 19 -0.060 -2.782 4.449 1.00 0.00 N ATOM 287 CA GLU A 19 -0.349 -1.355 4.518 1.00 0.00 C ATOM 288 C GLU A 19 -0.997 -0.873 3.225 1.00 0.00 C ATOM 289 O GLU A 19 -1.928 -0.066 3.246 1.00 0.00 O ATOM 290 CB GLU A 19 0.933 -0.564 4.787 1.00 0.00 C ATOM 291 CG GLU A 19 0.727 0.636 5.696 1.00 0.00 C ATOM 292 CD GLU A 19 1.582 1.823 5.296 1.00 0.00 C ATOM 293 OE1 GLU A 19 1.920 1.934 4.098 1.00 0.00 O ATOM 294 OE2 GLU A 19 1.912 2.642 6.179 1.00 0.00 O ATOM 0 H GLU A 19 0.934 -3.012 4.444 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.046 -1.189 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.672 -1.227 5.237 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.346 -0.224 3.838 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.323 0.926 5.676 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.961 0.354 6.723 1.00 0.00 H new ATOM 301 N CYS A 20 -0.499 -1.374 2.100 1.00 0.00 N ATOM 302 CA CYS A 20 -1.025 -0.997 0.795 1.00 0.00 C ATOM 303 C CYS A 20 -2.409 -1.595 0.570 1.00 0.00 C ATOM 304 O CYS A 20 -3.368 -0.876 0.283 1.00 0.00 O ATOM 305 CB CYS A 20 -0.075 -1.453 -0.312 1.00 0.00 C ATOM 306 SG CYS A 20 -0.353 -0.640 -1.920 1.00 0.00 S ATOM 0 H CYS A 20 0.270 -2.043 2.067 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.111 0.089 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.951 -1.264 0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.176 -2.531 -0.440 1.00 0.00 H new ATOM 311 N GLN A 21 -2.509 -2.915 0.698 1.00 0.00 N ATOM 312 CA GLN A 21 -3.779 -3.606 0.505 1.00 0.00 C ATOM 313 C GLN A 21 -4.861 -3.026 1.412 1.00 0.00 C ATOM 314 O GLN A 21 -6.035 -2.979 1.043 1.00 0.00 O ATOM 315 CB GLN A 21 -3.622 -5.104 0.766 1.00 0.00 C ATOM 316 CG GLN A 21 -3.226 -5.439 2.190 1.00 0.00 C ATOM 317 CD GLN A 21 -4.199 -6.387 2.864 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.800 -7.401 3.435 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.485 -6.062 2.798 1.00 0.00 N ATOM 0 H GLN A 21 -1.727 -3.526 0.934 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.084 -3.460 -0.531 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.562 -5.604 0.533 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.870 -5.505 0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.232 -5.886 2.190 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.162 -4.519 2.770 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.772 -5.211 2.314 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.186 -6.663 3.231 1.00 0.00 H new ATOM 328 N ASP A 22 -4.456 -2.580 2.598 1.00 0.00 N ATOM 329 CA ASP A 22 -5.388 -1.999 3.555 1.00 0.00 C ATOM 330 C ASP A 22 -5.897 -0.652 3.061 1.00 0.00 C ATOM 331 O ASP A 22 -7.096 -0.377 3.100 1.00 0.00 O ATOM 332 CB ASP A 22 -4.716 -1.835 4.920 1.00 0.00 C ATOM 333 CG ASP A 22 -5.705 -1.476 6.010 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.419 -2.384 6.486 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.765 -0.288 6.390 1.00 0.00 O ATOM 0 H ASP A 22 -3.488 -2.611 2.918 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.237 -2.675 3.657 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.207 -2.762 5.185 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.953 -1.060 4.856 1.00 0.00 H new ATOM 340 N CYS A 23 -4.979 0.184 2.589 1.00 0.00 N ATOM 341 CA CYS A 23 -5.329 1.501 2.081 1.00 0.00 C ATOM 342 C CYS A 23 -6.350 1.397 0.955 1.00 0.00 C ATOM 343 O CYS A 23 -7.420 2.004 1.010 1.00 0.00 O ATOM 344 CB CYS A 23 -4.077 2.203 1.574 1.00 0.00 C ATOM 345 SG CYS A 23 -4.069 4.006 1.832 1.00 0.00 S ATOM 0 H CYS A 23 -3.983 -0.030 2.549 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.771 2.077 2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.208 1.773 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.968 2.000 0.509 1.00 0.00 H new ATOM 350 N CYS A 24 -6.001 0.629 -0.069 1.00 0.00 N ATOM 351 CA CYS A 24 -6.870 0.438 -1.225 1.00 0.00 C ATOM 352 C CYS A 24 -8.270 -0.014 -0.808 1.00 0.00 C ATOM 353 O CYS A 24 -9.260 0.661 -1.094 1.00 0.00 O ATOM 354 CB CYS A 24 -6.253 -0.584 -2.180 1.00 0.00 C ATOM 355 SG CYS A 24 -6.952 -0.547 -3.862 1.00 0.00 S ATOM 0 H CYS A 24 -5.116 0.125 -0.123 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.966 1.398 -1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.179 -0.407 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.388 -1.582 -1.764 1.00 0.00 H new ATOM 360 N LYS A 25 -8.351 -1.163 -0.139 1.00 0.00 N ATOM 361 CA LYS A 25 -9.635 -1.701 0.304 1.00 0.00 C ATOM 362 C LYS A 25 -10.425 -0.663 1.100 1.00 0.00 C ATOM 363 O LYS A 25 -11.656 -0.673 1.097 1.00 0.00 O ATOM 364 CB LYS A 25 -9.430 -2.968 1.142 1.00 0.00 C ATOM 365 CG LYS A 25 -8.784 -2.717 2.496 1.00 0.00 C ATOM 366 CD LYS A 25 -9.477 -3.500 3.601 1.00 0.00 C ATOM 367 CE LYS A 25 -10.341 -2.597 4.466 1.00 0.00 C ATOM 368 NZ LYS A 25 -9.530 -1.584 5.197 1.00 0.00 N ATOM 0 H LYS A 25 -7.545 -1.737 0.107 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.211 -1.958 -0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.396 -3.450 1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.811 -3.667 0.580 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.732 -2.998 2.455 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.821 -1.652 2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.094 -4.283 3.161 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.730 -3.994 4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.076 -2.090 3.840 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.896 -3.203 5.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.014 -1.323 6.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.595 -1.982 5.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.413 -0.738 4.603 1.00 0.00 H new ATOM 382 N ASN A 26 -9.712 0.233 1.773 1.00 0.00 N ATOM 383 CA ASN A 26 -10.350 1.279 2.564 1.00 0.00 C ATOM 384 C ASN A 26 -10.831 2.418 1.671 1.00 0.00 C ATOM 385 O ASN A 26 -11.741 3.162 2.034 1.00 0.00 O ATOM 386 CB ASN A 26 -9.376 1.817 3.614 1.00 0.00 C ATOM 387 CG ASN A 26 -9.990 1.871 4.998 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.126 2.314 5.171 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.238 1.422 5.997 1.00 0.00 N ATOM 0 H ASN A 26 -8.692 0.256 1.787 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.214 0.845 3.067 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.487 1.186 3.638 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.050 2.816 3.325 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.597 1.436 6.952 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.302 1.063 5.809 1.00 0.00 H new ATOM 396 N ALA A 27 -10.214 2.547 0.501 1.00 0.00 N ATOM 397 CA ALA A 27 -10.579 3.596 -0.442 1.00 0.00 C ATOM 398 C ALA A 27 -11.854 3.231 -1.191 1.00 0.00 C ATOM 399 O ALA A 27 -12.644 4.102 -1.556 1.00 0.00 O ATOM 400 CB ALA A 27 -9.441 3.846 -1.420 1.00 0.00 C ATOM 0 H ALA A 27 -9.459 1.938 0.184 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.765 4.512 0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.728 4.632 -2.119 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.551 4.155 -0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.228 2.930 -1.972 1.00 0.00 H new ATOM 406 N GLY A 28 -12.047 1.938 -1.415 1.00 0.00 N ATOM 407 CA GLY A 28 -13.224 1.473 -2.117 1.00 0.00 C ATOM 408 C GLY A 28 -12.907 0.394 -3.132 1.00 0.00 C ATOM 409 O GLY A 28 -13.492 0.359 -4.215 1.00 0.00 O ATOM 0 H GLY A 28 -11.406 1.201 -1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.945 1.088 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.698 2.315 -2.622 1.00 0.00 H new ATOM 413 N HIS A 29 -11.975 -0.490 -2.786 1.00 0.00 N ATOM 414 CA HIS A 29 -11.582 -1.572 -3.677 1.00 0.00 C ATOM 415 C HIS A 29 -11.329 -2.858 -2.887 1.00 0.00 C ATOM 416 O HIS A 29 -11.935 -3.076 -1.838 1.00 0.00 O ATOM 417 CB HIS A 29 -10.336 -1.169 -4.469 1.00 0.00 C ATOM 418 CG HIS A 29 -10.399 0.222 -5.023 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.335 0.617 -5.956 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.637 1.312 -4.771 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.145 1.890 -6.255 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.122 2.335 -5.549 1.00 0.00 N ATOM 0 H HIS A 29 -11.479 -0.476 -1.895 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.395 -1.763 -4.377 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.462 -1.254 -3.823 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.195 -1.872 -5.290 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.804 1.367 -4.086 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.727 2.468 -6.957 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.752 3.285 -5.577 1.00 0.00 H new ATOM 431 N ASN A 30 -10.436 -3.707 -3.392 1.00 0.00 N ATOM 432 CA ASN A 30 -10.118 -4.966 -2.727 1.00 0.00 C ATOM 433 C ASN A 30 -8.706 -4.941 -2.150 1.00 0.00 C ATOM 434 O ASN A 30 -8.503 -5.233 -0.972 1.00 0.00 O ATOM 435 CB ASN A 30 -10.259 -6.133 -3.706 1.00 0.00 C ATOM 436 CG ASN A 30 -10.702 -7.412 -3.022 1.00 0.00 C ATOM 437 OD1 ASN A 30 -10.230 -7.742 -1.933 1.00 0.00 O ATOM 438 ND2 ASN A 30 -11.613 -8.138 -3.658 1.00 0.00 N ATOM 0 H ASN A 30 -9.922 -3.545 -4.258 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.822 -5.099 -1.906 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.980 -5.869 -4.480 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.305 -6.303 -4.204 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.950 -9.008 -3.246 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.976 -7.826 -4.559 1.00 0.00 H new ATOM 445 N GLY A 31 -7.733 -4.590 -2.986 1.00 0.00 N ATOM 446 CA GLY A 31 -6.356 -4.536 -2.534 1.00 0.00 C ATOM 447 C GLY A 31 -5.425 -3.967 -3.584 1.00 0.00 C ATOM 448 O GLY A 31 -5.840 -3.168 -4.423 1.00 0.00 O ATOM 0 H GLY A 31 -7.874 -4.343 -3.966 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.296 -3.928 -1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.025 -5.539 -2.265 1.00 0.00 H new ATOM 452 N GLY A 32 -4.163 -4.377 -3.538 1.00 0.00 N ATOM 453 CA GLY A 32 -3.191 -3.891 -4.498 1.00 0.00 C ATOM 454 C GLY A 32 -1.879 -4.649 -4.432 1.00 0.00 C ATOM 455 O GLY A 32 -1.840 -5.798 -3.994 1.00 0.00 O ATOM 0 H GLY A 32 -3.796 -5.037 -2.853 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.605 -3.975 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.005 -2.832 -4.317 1.00 0.00 H new ATOM 459 N THR A 33 -0.802 -4.003 -4.871 1.00 0.00 N ATOM 460 CA THR A 33 0.516 -4.625 -4.861 1.00 0.00 C ATOM 461 C THR A 33 1.603 -3.598 -4.551 1.00 0.00 C ATOM 462 O THR A 33 1.371 -2.391 -4.626 1.00 0.00 O ATOM 463 CB THR A 33 0.800 -5.293 -6.207 1.00 0.00 C ATOM 464 OG1 THR A 33 2.156 -5.690 -6.295 1.00 0.00 O ATOM 465 CG2 THR A 33 0.505 -4.398 -7.392 1.00 0.00 C ATOM 0 H THR A 33 -0.817 -3.051 -5.237 1.00 0.00 H new ATOM 0 HA THR A 33 0.524 -5.383 -4.078 1.00 0.00 H new ATOM 0 HB THR A 33 0.134 -6.155 -6.248 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.316 -6.117 -7.163 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.728 -4.932 -8.316 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.548 -4.115 -7.381 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.122 -3.502 -7.333 1.00 0.00 H new ATOM 473 N CYS A 34 2.788 -4.089 -4.204 1.00 0.00 N ATOM 474 CA CYS A 34 3.914 -3.220 -3.882 1.00 0.00 C ATOM 475 C CYS A 34 4.958 -3.253 -4.993 1.00 0.00 C ATOM 476 O CYS A 34 5.389 -4.325 -5.421 1.00 0.00 O ATOM 477 CB CYS A 34 4.547 -3.645 -2.559 1.00 0.00 C ATOM 478 SG CYS A 34 5.598 -2.373 -1.798 1.00 0.00 S ATOM 0 H CYS A 34 2.994 -5.086 -4.139 1.00 0.00 H new ATOM 0 HA CYS A 34 3.542 -2.200 -3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.755 -3.913 -1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.143 -4.542 -2.725 1.00 0.00 H new ATOM 483 N MET A 35 5.356 -2.073 -5.461 1.00 0.00 N ATOM 484 CA MET A 35 6.343 -1.968 -6.530 1.00 0.00 C ATOM 485 C MET A 35 7.402 -0.914 -6.214 1.00 0.00 C ATOM 486 O MET A 35 7.175 0.280 -6.400 1.00 0.00 O ATOM 487 CB MET A 35 5.651 -1.626 -7.850 1.00 0.00 C ATOM 488 CG MET A 35 5.290 -2.845 -8.683 1.00 0.00 C ATOM 489 SD MET A 35 6.647 -3.391 -9.738 1.00 0.00 S ATOM 490 CE MET A 35 6.978 -1.896 -10.667 1.00 0.00 C ATOM 0 H MET A 35 5.010 -1.177 -5.117 1.00 0.00 H new ATOM 0 HA MET A 35 6.842 -2.933 -6.618 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.744 -1.060 -7.639 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.303 -0.977 -8.435 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.999 -3.660 -8.020 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.424 -2.613 -9.303 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.273 -2.157 -11.683 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.080 -1.280 -10.697 1.00 0.00 H new ATOM 0 HE3 MET A 35 7.784 -1.340 -10.187 1.00 0.00 H new ATOM 500 N PHE A 36 8.563 -1.362 -5.751 1.00 0.00 N ATOM 501 CA PHE A 36 9.662 -0.459 -5.427 1.00 0.00 C ATOM 502 C PHE A 36 9.193 0.713 -4.564 1.00 0.00 C ATOM 503 O PHE A 36 9.277 1.872 -4.969 1.00 0.00 O ATOM 504 CB PHE A 36 10.306 0.055 -6.717 1.00 0.00 C ATOM 505 CG PHE A 36 11.384 1.080 -6.499 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.243 0.976 -5.420 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.537 2.145 -7.373 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.237 1.914 -5.213 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.528 3.086 -7.173 1.00 0.00 C ATOM 510 CZ PHE A 36 13.379 2.971 -6.091 1.00 0.00 C ATOM 0 H PHE A 36 8.768 -2.348 -5.591 1.00 0.00 H new ATOM 0 HA PHE A 36 10.400 -1.016 -4.850 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.728 -0.790 -7.261 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.531 0.487 -7.350 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.136 0.152 -4.731 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.874 2.240 -8.220 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.901 1.821 -4.367 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.637 3.911 -7.862 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.154 3.706 -5.932 1.00 0.00 H new ATOM 520 N PHE A 37 8.716 0.400 -3.363 1.00 0.00 N ATOM 521 CA PHE A 37 8.250 1.420 -2.429 1.00 0.00 C ATOM 522 C PHE A 37 7.019 2.158 -2.953 1.00 0.00 C ATOM 523 O PHE A 37 6.672 3.228 -2.455 1.00 0.00 O ATOM 524 CB PHE A 37 9.380 2.411 -2.134 1.00 0.00 C ATOM 525 CG PHE A 37 10.683 1.738 -1.799 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.698 0.544 -1.097 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.890 2.296 -2.188 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.889 -0.083 -0.790 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.087 1.673 -1.882 1.00 0.00 C ATOM 530 CZ PHE A 37 13.085 0.481 -1.182 1.00 0.00 C ATOM 0 H PHE A 37 8.642 -0.555 -3.013 1.00 0.00 H new ATOM 0 HA PHE A 37 7.957 0.917 -1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.524 3.057 -3.000 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.085 3.052 -1.303 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.765 0.097 -0.786 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.897 3.227 -2.736 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.884 -1.014 -0.243 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.022 2.118 -2.190 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.018 -0.008 -0.943 1.00 0.00 H new ATOM 540 N LYS A 38 6.348 1.576 -3.945 1.00 0.00 N ATOM 541 CA LYS A 38 5.145 2.183 -4.505 1.00 0.00 C ATOM 542 C LYS A 38 3.914 1.377 -4.108 1.00 0.00 C ATOM 543 O LYS A 38 3.942 0.147 -4.099 1.00 0.00 O ATOM 544 CB LYS A 38 5.241 2.283 -6.029 1.00 0.00 C ATOM 545 CG LYS A 38 6.437 3.087 -6.512 1.00 0.00 C ATOM 546 CD LYS A 38 6.224 3.611 -7.923 1.00 0.00 C ATOM 547 CE LYS A 38 5.755 5.056 -7.916 1.00 0.00 C ATOM 548 NZ LYS A 38 4.958 5.388 -9.130 1.00 0.00 N ATOM 0 H LYS A 38 6.616 0.690 -4.375 1.00 0.00 H new ATOM 0 HA LYS A 38 5.054 3.192 -4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.296 1.278 -6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.328 2.739 -6.413 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.612 3.923 -5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.330 2.463 -6.486 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.154 3.532 -8.486 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.488 2.991 -8.435 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.153 5.238 -7.026 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.619 5.718 -7.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.657 6.383 -9.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.540 5.239 -9.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.120 4.774 -9.173 1.00 0.00 H new ATOM 562 N CYS A 39 2.839 2.078 -3.769 1.00 0.00 N ATOM 563 CA CYS A 39 1.602 1.424 -3.358 1.00 0.00 C ATOM 564 C CYS A 39 0.525 1.552 -4.429 1.00 0.00 C ATOM 565 O CYS A 39 -0.160 2.570 -4.515 1.00 0.00 O ATOM 566 CB CYS A 39 1.104 2.023 -2.041 1.00 0.00 C ATOM 567 SG CYS A 39 -0.480 1.333 -1.456 1.00 0.00 S ATOM 0 H CYS A 39 2.798 3.097 -3.770 1.00 0.00 H new ATOM 0 HA CYS A 39 1.813 0.364 -3.216 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.862 1.865 -1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.995 3.101 -2.164 1.00 0.00 H new ATOM 572 N LYS A 40 0.372 0.507 -5.235 1.00 0.00 N ATOM 573 CA LYS A 40 -0.633 0.499 -6.290 1.00 0.00 C ATOM 574 C LYS A 40 -1.792 -0.412 -5.909 1.00 0.00 C ATOM 575 O LYS A 40 -1.670 -1.241 -5.008 1.00 0.00 O ATOM 576 CB LYS A 40 -0.019 0.041 -7.614 1.00 0.00 C ATOM 577 CG LYS A 40 -0.546 0.798 -8.822 1.00 0.00 C ATOM 578 CD LYS A 40 -0.557 -0.076 -10.066 1.00 0.00 C ATOM 579 CE LYS A 40 -1.456 0.504 -11.146 1.00 0.00 C ATOM 580 NZ LYS A 40 -0.944 0.210 -12.513 1.00 0.00 N ATOM 0 H LYS A 40 0.931 -0.344 -5.178 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.009 1.515 -6.414 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.063 0.161 -7.564 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.216 -1.023 -7.748 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.556 1.154 -8.617 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.073 1.678 -9.000 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.458 -0.176 -10.451 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.899 -1.078 -9.805 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.461 0.096 -11.039 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.534 1.583 -11.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.585 0.623 -13.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.005 0.621 -12.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.893 -0.820 -12.651 1.00 0.00 H new ATOM 594 N CYS A 41 -2.919 -0.250 -6.591 1.00 0.00 N ATOM 595 CA CYS A 41 -4.097 -1.050 -6.318 1.00 0.00 C ATOM 596 C CYS A 41 -4.211 -2.213 -7.298 1.00 0.00 C ATOM 597 O CYS A 41 -3.304 -2.461 -8.093 1.00 0.00 O ATOM 598 CB CYS A 41 -5.341 -0.173 -6.405 1.00 0.00 C ATOM 599 SG CYS A 41 -5.732 0.725 -4.869 1.00 0.00 S ATOM 0 H CYS A 41 -3.038 0.432 -7.340 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.008 -1.463 -5.313 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.207 0.549 -7.210 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.193 -0.797 -6.675 1.00 0.00 H new ATOM 604 N ALA A 42 -5.333 -2.921 -7.235 1.00 0.00 N ATOM 605 CA ALA A 42 -5.570 -4.059 -8.115 1.00 0.00 C ATOM 606 C ALA A 42 -7.038 -4.471 -8.095 1.00 0.00 C ATOM 607 O ALA A 42 -7.435 -5.194 -7.156 1.00 0.00 O ATOM 608 CB ALA A 42 -4.685 -5.229 -7.714 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.778 -4.068 -9.016 1.00 0.00 O ATOM 0 H ALA A 42 -6.093 -2.727 -6.583 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.318 -3.760 -9.132 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.872 -6.072 -8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.638 -4.935 -7.787 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.909 -5.520 -6.688 1.00 0.00 H new