USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 234 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 28 LYS NZ :NH3+ 155:sc= -0.0264 (180deg=-0.456) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 157:sc= -1.34 (180deg=-2.76!) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 6 SER OG : rot 180:sc= -1.03 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 157:sc= -0.899 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -141:sc= -0.273 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 145:sc= -0.173 (180deg=-0.804) USER MOD Single : A 26 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.022) USER MOD Single : A 32 ASN : amide:sc= -0.992 X(o=-0.99,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -6.227 4.096 -5.057 1.00 1.00 N ATOM 31 CA CYS A 3 -6.082 5.270 -4.202 1.00 1.00 C ATOM 32 C CYS A 3 -4.783 6.007 -4.502 1.00 1.00 C ATOM 33 O CYS A 3 -3.964 5.549 -5.299 1.00 1.00 O ATOM 34 CB CYS A 3 -6.124 4.878 -2.721 1.00 1.00 C ATOM 35 SG CYS A 3 -5.570 3.176 -2.368 1.00 1.00 S ATOM 0 HA CYS A 3 -6.919 5.935 -4.414 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.501 5.573 -2.157 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.144 4.997 -2.356 1.00 1.00 H new ATOM 40 N THR A 4 -4.605 7.151 -3.856 1.00 1.00 N ATOM 41 CA THR A 4 -3.408 7.961 -4.046 1.00 1.00 C ATOM 42 C THR A 4 -3.051 8.718 -2.770 1.00 1.00 C ATOM 43 O THR A 4 -2.482 9.809 -2.823 1.00 1.00 O ATOM 44 CB THR A 4 -3.612 8.948 -5.197 1.00 1.00 C ATOM 45 OG1 THR A 4 -4.555 8.444 -6.126 1.00 1.00 O ATOM 46 CG2 THR A 4 -2.339 9.254 -5.955 1.00 1.00 C ATOM 0 H THR A 4 -5.276 7.541 -3.194 1.00 1.00 H new ATOM 0 HA THR A 4 -2.584 7.291 -4.291 1.00 1.00 H new ATOM 0 HB THR A 4 -3.968 9.867 -4.731 1.00 1.00 H new ATOM 0 HG1 THR A 4 -4.674 9.089 -6.854 1.00 1.00 H new ATOM 0 HG21 THR A 4 -2.554 9.960 -6.757 1.00 1.00 H new ATOM 0 HG22 THR A 4 -1.607 9.689 -5.275 1.00 1.00 H new ATOM 0 HG23 THR A 4 -1.938 8.334 -6.379 1.00 1.00 H new ATOM 54 N GLY A 5 -3.388 8.132 -1.626 1.00 1.00 N ATOM 55 CA GLY A 5 -3.092 8.768 -0.355 1.00 1.00 C ATOM 56 C GLY A 5 -4.133 8.460 0.705 1.00 1.00 C ATOM 57 O GLY A 5 -5.292 8.195 0.388 1.00 1.00 O ATOM 0 H GLY A 5 -3.860 7.230 -1.556 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -2.114 8.437 -0.006 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -3.031 9.847 -0.498 1.00 1.00 H new ATOM 61 N SER A 6 -3.717 8.497 1.967 1.00 1.00 N ATOM 62 CA SER A 6 -4.620 8.220 3.078 1.00 1.00 C ATOM 63 C SER A 6 -4.253 9.061 4.297 1.00 1.00 C ATOM 64 O SER A 6 -3.354 9.900 4.237 1.00 1.00 O ATOM 65 CB SER A 6 -4.581 6.735 3.438 1.00 1.00 C ATOM 66 OG SER A 6 -4.353 5.936 2.289 1.00 1.00 O ATOM 0 H SER A 6 -2.761 8.716 2.245 1.00 1.00 H new ATOM 0 HA SER A 6 -5.631 8.483 2.767 1.00 1.00 H new ATOM 0 HB2 SER A 6 -3.794 6.556 4.171 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.523 6.446 3.904 1.00 1.00 H new ATOM 0 HG SER A 6 -4.331 4.991 2.547 1.00 1.00 H new ATOM 72 N LYS A 7 -4.954 8.829 5.402 1.00 1.00 N ATOM 73 CA LYS A 7 -4.702 9.567 6.635 1.00 1.00 C ATOM 74 C LYS A 7 -3.319 9.243 7.193 1.00 1.00 C ATOM 75 O LYS A 7 -2.550 10.144 7.530 1.00 1.00 O ATOM 76 CB LYS A 7 -5.776 9.244 7.678 1.00 1.00 C ATOM 77 CG LYS A 7 -5.893 7.762 7.997 1.00 1.00 C ATOM 78 CD LYS A 7 -7.301 7.399 8.440 1.00 1.00 C ATOM 79 CE LYS A 7 -8.134 6.882 7.277 1.00 1.00 C ATOM 80 NZ LYS A 7 -9.587 6.858 7.604 1.00 1.00 N ATOM 0 H LYS A 7 -5.700 8.137 5.469 1.00 1.00 H new ATOM 0 HA LYS A 7 -4.739 10.632 6.404 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.553 9.788 8.596 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.739 9.606 7.319 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -5.625 7.177 7.117 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -5.184 7.500 8.783 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.254 6.640 9.221 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.784 8.274 8.875 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -7.969 7.512 6.403 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -7.804 5.877 7.012 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -10.121 6.500 6.787 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -9.748 6.237 8.422 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.908 7.821 7.832 1.00 1.00 H new ATOM 94 N ASP A 8 -3.009 7.954 7.287 1.00 1.00 N ATOM 95 CA ASP A 8 -1.716 7.516 7.806 1.00 1.00 C ATOM 96 C ASP A 8 -1.382 6.106 7.334 1.00 1.00 C ATOM 97 O ASP A 8 -0.643 5.376 7.995 1.00 1.00 O ATOM 98 CB ASP A 8 -1.709 7.558 9.331 1.00 1.00 C ATOM 99 CG ASP A 8 -3.026 7.112 9.936 1.00 1.00 C ATOM 100 OD1 ASP A 8 -3.504 6.015 9.577 1.00 1.00 O ATOM 101 OD2 ASP A 8 -3.580 7.859 10.770 1.00 1.00 O ATOM 0 H ASP A 8 -3.633 7.195 7.012 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.959 8.200 7.423 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -0.908 6.920 9.704 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -1.488 8.573 9.661 1.00 1.00 H new ATOM 106 N CYS A 9 -1.932 5.732 6.190 1.00 1.00 N ATOM 107 CA CYS A 9 -1.699 4.410 5.621 1.00 1.00 C ATOM 108 C CYS A 9 -0.816 4.490 4.392 1.00 1.00 C ATOM 109 O CYS A 9 0.302 3.975 4.377 1.00 1.00 O ATOM 110 CB CYS A 9 -3.015 3.753 5.253 1.00 1.00 C ATOM 111 SG CYS A 9 -3.002 1.933 5.363 1.00 1.00 S ATOM 0 H CYS A 9 -2.546 6.327 5.633 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.192 3.810 6.377 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.796 4.139 5.908 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -3.280 4.042 4.236 1.00 1.00 H new ATOM 116 N TYR A 10 -1.334 5.138 3.361 1.00 1.00 N ATOM 117 CA TYR A 10 -0.607 5.294 2.109 1.00 1.00 C ATOM 118 C TYR A 10 0.822 5.762 2.361 1.00 1.00 C ATOM 119 O TYR A 10 1.717 5.494 1.566 1.00 1.00 O ATOM 120 CB TYR A 10 -1.330 6.289 1.198 1.00 1.00 C ATOM 121 CG TYR A 10 -1.554 5.771 -0.204 1.00 1.00 C ATOM 122 CD1 TYR A 10 -2.224 4.573 -0.422 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.096 6.477 -1.309 1.00 1.00 C ATOM 124 CE1 TYR A 10 -2.431 4.095 -1.701 1.00 1.00 C ATOM 125 CE2 TYR A 10 -1.300 6.005 -2.592 1.00 1.00 C ATOM 126 CZ TYR A 10 -1.967 4.814 -2.782 1.00 1.00 C ATOM 127 OH TYR A 10 -2.172 4.340 -4.058 1.00 1.00 O ATOM 0 H TYR A 10 -2.260 5.567 3.366 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.568 4.322 1.617 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.293 6.542 1.641 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.750 7.211 1.148 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -2.589 4.007 0.422 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.572 7.410 -1.163 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.954 3.162 -1.854 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -0.939 6.566 -3.441 1.00 1.00 H new ATOM 0 HH TYR A 10 -2.132 5.085 -4.694 1.00 1.00 H new ATOM 137 N ALA A 11 1.029 6.464 3.469 1.00 1.00 N ATOM 138 CA ALA A 11 2.356 6.965 3.815 1.00 1.00 C ATOM 139 C ALA A 11 3.294 5.837 4.242 1.00 1.00 C ATOM 140 O ALA A 11 4.240 5.503 3.525 1.00 1.00 O ATOM 141 CB ALA A 11 2.263 8.032 4.896 1.00 1.00 C ATOM 0 H ALA A 11 0.299 6.699 4.141 1.00 1.00 H new ATOM 0 HA ALA A 11 2.780 7.418 2.919 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.263 8.392 5.139 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.656 8.863 4.536 1.00 1.00 H new ATOM 0 HB3 ALA A 11 1.804 7.607 5.788 1.00 1.00 H new ATOM 147 N PRO A 12 3.047 5.227 5.418 1.00 1.00 N ATOM 148 CA PRO A 12 3.879 4.133 5.927 1.00 1.00 C ATOM 149 C PRO A 12 4.012 3.003 4.916 1.00 1.00 C ATOM 150 O PRO A 12 4.960 2.219 4.964 1.00 1.00 O ATOM 151 CB PRO A 12 3.134 3.651 7.182 1.00 1.00 C ATOM 152 CG PRO A 12 1.776 4.262 7.100 1.00 1.00 C ATOM 153 CD PRO A 12 1.945 5.542 6.335 1.00 1.00 C ATOM 0 HA PRO A 12 4.898 4.460 6.133 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.074 2.563 7.209 1.00 1.00 H new ATOM 0 HB3 PRO A 12 3.651 3.964 8.089 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.078 3.595 6.595 1.00 1.00 H new ATOM 0 HG3 PRO A 12 1.373 4.452 8.095 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.037 5.816 5.798 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.191 6.377 6.992 1.00 1.00 H new ATOM 161 N CYS A 13 3.054 2.926 3.999 1.00 1.00 N ATOM 162 CA CYS A 13 3.061 1.896 2.974 1.00 1.00 C ATOM 163 C CYS A 13 3.811 2.361 1.735 1.00 1.00 C ATOM 164 O CYS A 13 4.650 1.637 1.207 1.00 1.00 O ATOM 165 CB CYS A 13 1.639 1.509 2.614 1.00 1.00 C ATOM 166 SG CYS A 13 1.287 -0.277 2.740 1.00 1.00 S ATOM 0 H CYS A 13 2.262 3.567 3.947 1.00 1.00 H new ATOM 0 HA CYS A 13 3.577 1.023 3.372 1.00 1.00 H new ATOM 0 HB2 CYS A 13 0.953 2.049 3.266 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.434 1.836 1.595 1.00 1.00 H new ATOM 171 N ARG A 14 3.512 3.573 1.272 1.00 1.00 N ATOM 172 CA ARG A 14 4.174 4.115 0.095 1.00 1.00 C ATOM 173 C ARG A 14 5.681 3.963 0.225 1.00 1.00 C ATOM 174 O ARG A 14 6.375 3.671 -0.747 1.00 1.00 O ATOM 175 CB ARG A 14 3.803 5.587 -0.113 1.00 1.00 C ATOM 176 CG ARG A 14 4.591 6.268 -1.222 1.00 1.00 C ATOM 177 CD ARG A 14 5.692 7.154 -0.662 1.00 1.00 C ATOM 178 NE ARG A 14 5.870 8.371 -1.451 1.00 1.00 N ATOM 179 CZ ARG A 14 6.390 8.391 -2.676 1.00 1.00 C ATOM 180 NH1 ARG A 14 6.782 7.264 -3.257 1.00 1.00 N ATOM 181 NH2 ARG A 14 6.517 9.541 -3.323 1.00 1.00 N ATOM 0 H ARG A 14 2.820 4.192 1.693 1.00 1.00 H new ATOM 0 HA ARG A 14 3.836 3.554 -0.776 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.739 5.655 -0.341 1.00 1.00 H new ATOM 0 HB3 ARG A 14 3.964 6.128 0.819 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.028 5.513 -1.876 1.00 1.00 H new ATOM 0 HG3 ARG A 14 3.916 6.867 -1.834 1.00 1.00 H new ATOM 0 HD2 ARG A 14 5.454 7.421 0.368 1.00 1.00 H new ATOM 0 HD3 ARG A 14 6.629 6.597 -0.638 1.00 1.00 H new ATOM 0 HE ARG A 14 5.579 9.257 -1.039 1.00 1.00 H new ATOM 0 HH11 ARG A 14 6.685 6.376 -2.765 1.00 1.00 H new ATOM 0 HH12 ARG A 14 7.180 7.286 -4.196 1.00 1.00 H new ATOM 0 HH21 ARG A 14 6.216 10.410 -2.882 1.00 1.00 H new ATOM 0 HH22 ARG A 14 6.915 9.557 -4.262 1.00 1.00 H new ATOM 195 N LYS A 15 6.178 4.144 1.441 1.00 1.00 N ATOM 196 CA LYS A 15 7.602 4.002 1.701 1.00 1.00 C ATOM 197 C LYS A 15 8.062 2.601 1.308 1.00 1.00 C ATOM 198 O LYS A 15 9.074 2.433 0.629 1.00 1.00 O ATOM 199 CB LYS A 15 7.901 4.260 3.179 1.00 1.00 C ATOM 200 CG LYS A 15 8.634 5.567 3.431 1.00 1.00 C ATOM 201 CD LYS A 15 10.033 5.545 2.838 1.00 1.00 C ATOM 202 CE LYS A 15 10.077 6.243 1.488 1.00 1.00 C ATOM 203 NZ LYS A 15 11.343 7.003 1.296 1.00 1.00 N ATOM 0 H LYS A 15 5.619 4.388 2.258 1.00 1.00 H new ATOM 0 HA LYS A 15 8.145 4.736 1.105 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.964 4.265 3.735 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.499 3.436 3.570 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.068 6.392 2.999 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.695 5.750 4.504 1.00 1.00 H new ATOM 0 HD2 LYS A 15 10.727 6.031 3.523 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.366 4.513 2.726 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.974 5.504 0.694 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.229 6.923 1.403 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 11.333 7.464 0.364 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 11.430 7.726 2.039 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 12.151 6.351 1.351 1.00 1.00 H new ATOM 217 N GLN A 16 7.302 1.597 1.740 1.00 1.00 N ATOM 218 CA GLN A 16 7.618 0.207 1.434 1.00 1.00 C ATOM 219 C GLN A 16 7.384 -0.113 -0.043 1.00 1.00 C ATOM 220 O GLN A 16 8.280 -0.605 -0.729 1.00 1.00 O ATOM 221 CB GLN A 16 6.779 -0.729 2.306 1.00 1.00 C ATOM 222 CG GLN A 16 7.523 -1.981 2.744 1.00 1.00 C ATOM 223 CD GLN A 16 6.587 -3.116 3.111 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.403 -4.058 2.339 1.00 1.00 O ATOM 225 NE2 GLN A 16 5.989 -3.032 4.294 1.00 1.00 N ATOM 0 H GLN A 16 6.462 1.722 2.304 1.00 1.00 H new ATOM 0 HA GLN A 16 8.676 0.055 1.648 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.445 -0.186 3.190 1.00 1.00 H new ATOM 0 HB3 GLN A 16 5.885 -1.021 1.755 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.185 -2.306 1.941 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.154 -1.744 3.601 1.00 1.00 H new ATOM 0 HE21 GLN A 16 6.171 -2.233 4.902 1.00 1.00 H new ATOM 0 HE22 GLN A 16 5.348 -3.766 4.595 1.00 1.00 H new ATOM 234 N THR A 17 6.171 0.157 -0.518 1.00 1.00 N ATOM 235 CA THR A 17 5.807 -0.112 -1.903 1.00 1.00 C ATOM 236 C THR A 17 6.510 0.835 -2.860 1.00 1.00 C ATOM 237 O THR A 17 7.314 0.419 -3.695 1.00 1.00 O ATOM 238 CB THR A 17 4.289 0.003 -2.074 1.00 1.00 C ATOM 239 OG1 THR A 17 3.620 -1.000 -1.329 1.00 1.00 O ATOM 240 CG2 THR A 17 3.829 -0.113 -3.513 1.00 1.00 C ATOM 0 H THR A 17 5.421 0.564 0.041 1.00 1.00 H new ATOM 0 HA THR A 17 6.127 -1.126 -2.143 1.00 1.00 H new ATOM 0 HB THR A 17 4.039 1.000 -1.711 1.00 1.00 H new ATOM 0 HG1 THR A 17 2.858 -1.338 -1.845 1.00 1.00 H new ATOM 0 HG21 THR A 17 2.744 -0.022 -3.556 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.284 0.681 -4.105 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.128 -1.081 -3.914 1.00 1.00 H new ATOM 248 N GLY A 18 6.184 2.111 -2.740 1.00 1.00 N ATOM 249 CA GLY A 18 6.761 3.109 -3.595 1.00 1.00 C ATOM 250 C GLY A 18 5.724 3.825 -4.423 1.00 1.00 C ATOM 251 O GLY A 18 4.954 4.637 -3.910 1.00 1.00 O ATOM 0 H GLY A 18 5.520 2.471 -2.054 1.00 1.00 H new ATOM 0 HA2 GLY A 18 7.302 3.835 -2.988 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.490 2.640 -4.256 1.00 1.00 H new ATOM 255 N CYS A 19 5.728 3.520 -5.711 1.00 1.00 N ATOM 256 CA CYS A 19 4.812 4.105 -6.684 1.00 1.00 C ATOM 257 C CYS A 19 3.501 4.599 -6.059 1.00 1.00 C ATOM 258 O CYS A 19 2.993 4.007 -5.107 1.00 1.00 O ATOM 259 CB CYS A 19 4.520 3.120 -7.786 1.00 1.00 C ATOM 260 SG CYS A 19 4.305 1.393 -7.243 1.00 1.00 S ATOM 0 H CYS A 19 6.378 2.848 -6.119 1.00 1.00 H new ATOM 0 HA CYS A 19 5.315 4.981 -7.094 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.615 3.437 -8.305 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.333 3.158 -8.511 1.00 1.00 H new ATOM 265 N PRO A 20 2.943 5.704 -6.591 1.00 1.00 N ATOM 266 CA PRO A 20 1.694 6.296 -6.083 1.00 1.00 C ATOM 267 C PRO A 20 0.519 5.317 -6.041 1.00 1.00 C ATOM 268 O PRO A 20 -0.499 5.597 -5.408 1.00 1.00 O ATOM 269 CB PRO A 20 1.402 7.422 -7.077 1.00 1.00 C ATOM 270 CG PRO A 20 2.724 7.762 -7.670 1.00 1.00 C ATOM 271 CD PRO A 20 3.493 6.472 -7.723 1.00 1.00 C ATOM 0 HA PRO A 20 1.812 6.623 -5.050 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.697 7.100 -7.843 1.00 1.00 H new ATOM 0 HB3 PRO A 20 0.959 8.284 -6.578 1.00 1.00 H new ATOM 0 HG2 PRO A 20 2.608 8.189 -8.666 1.00 1.00 H new ATOM 0 HG3 PRO A 20 3.245 8.503 -7.064 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.345 5.954 -8.671 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.565 6.638 -7.614 1.00 1.00 H new ATOM 279 N TYR A 21 0.648 4.181 -6.719 1.00 1.00 N ATOM 280 CA TYR A 21 -0.410 3.197 -6.754 1.00 1.00 C ATOM 281 C TYR A 21 -0.583 2.525 -5.394 1.00 1.00 C ATOM 282 O TYR A 21 0.291 2.609 -4.531 1.00 1.00 O ATOM 283 CB TYR A 21 -0.099 2.149 -7.819 1.00 1.00 C ATOM 284 CG TYR A 21 0.848 2.610 -8.911 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.659 3.829 -9.550 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.923 1.823 -9.301 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.518 4.251 -10.547 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.787 2.239 -10.298 1.00 1.00 C ATOM 289 CZ TYR A 21 2.579 3.453 -10.918 1.00 1.00 C ATOM 290 OH TYR A 21 3.436 3.869 -11.910 1.00 1.00 O ATOM 0 H TYR A 21 1.480 3.925 -7.251 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.343 3.703 -7.000 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.330 1.273 -7.332 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.034 1.831 -8.280 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.172 4.456 -9.263 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.087 0.871 -8.818 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.359 5.202 -11.033 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.620 1.616 -10.589 1.00 1.00 H new ATOM 0 HH TYR A 21 4.130 3.191 -12.049 1.00 1.00 H new ATOM 300 N GLY A 22 -1.720 1.859 -5.212 1.00 1.00 N ATOM 301 CA GLY A 22 -1.995 1.183 -3.955 1.00 1.00 C ATOM 302 C GLY A 22 -3.098 0.149 -4.075 1.00 1.00 C ATOM 303 O GLY A 22 -3.981 0.274 -4.924 1.00 1.00 O ATOM 0 H GLY A 22 -2.456 1.775 -5.913 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.085 0.698 -3.601 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.275 1.921 -3.204 1.00 1.00 H new ATOM 307 N LYS A 23 -3.060 -0.871 -3.216 1.00 1.00 N ATOM 308 CA LYS A 23 -4.078 -1.912 -3.235 1.00 1.00 C ATOM 309 C LYS A 23 -5.119 -1.663 -2.145 1.00 1.00 C ATOM 310 O LYS A 23 -5.944 -2.527 -1.851 1.00 1.00 O ATOM 311 CB LYS A 23 -3.436 -3.287 -3.043 1.00 1.00 C ATOM 312 CG LYS A 23 -4.084 -4.382 -3.877 1.00 1.00 C ATOM 313 CD LYS A 23 -3.927 -5.745 -3.224 1.00 1.00 C ATOM 314 CE LYS A 23 -5.174 -6.136 -2.447 1.00 1.00 C ATOM 315 NZ LYS A 23 -5.022 -7.460 -1.782 1.00 1.00 N ATOM 0 H LYS A 23 -2.339 -0.995 -2.505 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.576 -1.888 -4.204 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.378 -3.224 -3.299 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.493 -3.562 -1.990 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.143 -4.161 -4.010 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.634 -4.399 -4.870 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.723 -6.495 -3.988 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.068 -5.732 -2.553 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.387 -5.375 -1.696 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.029 -6.165 -3.123 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.893 -7.690 -1.263 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.844 -8.191 -2.500 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.223 -7.425 -1.118 1.00 1.00 H new ATOM 329 N CYS A 24 -5.064 -0.475 -1.545 1.00 1.00 N ATOM 330 CA CYS A 24 -5.988 -0.107 -0.483 1.00 1.00 C ATOM 331 C CYS A 24 -7.438 -0.204 -0.955 1.00 1.00 C ATOM 332 O CYS A 24 -7.803 0.334 -2.001 1.00 1.00 O ATOM 333 CB CYS A 24 -5.659 1.306 0.030 1.00 1.00 C ATOM 334 SG CYS A 24 -6.636 2.655 -0.720 1.00 1.00 S ATOM 0 H CYS A 24 -4.385 0.249 -1.780 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.871 -0.810 0.341 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.810 1.327 1.109 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.602 1.503 -0.148 1.00 1.00 H new ATOM 339 N MET A 25 -8.255 -0.899 -0.174 1.00 1.00 N ATOM 340 CA MET A 25 -9.667 -1.078 -0.496 1.00 1.00 C ATOM 341 C MET A 25 -10.473 -1.211 0.778 1.00 1.00 C ATOM 342 O MET A 25 -9.986 -1.723 1.793 1.00 1.00 O ATOM 343 CB MET A 25 -9.864 -2.314 -1.376 1.00 1.00 C ATOM 344 CG MET A 25 -9.205 -3.566 -0.823 1.00 1.00 C ATOM 345 SD MET A 25 -9.956 -5.081 -1.449 1.00 1.00 S ATOM 346 CE MET A 25 -8.499 -6.069 -1.782 1.00 1.00 C ATOM 0 H MET A 25 -7.963 -1.351 0.692 1.00 1.00 H new ATOM 0 HA MET A 25 -10.013 -0.204 -1.047 1.00 1.00 H new ATOM 0 HB2 MET A 25 -10.932 -2.498 -1.495 1.00 1.00 H new ATOM 0 HB3 MET A 25 -9.463 -2.111 -2.369 1.00 1.00 H new ATOM 0 HG2 MET A 25 -8.146 -3.558 -1.079 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.270 -3.556 0.265 1.00 1.00 H new ATOM 0 HE1 MET A 25 -8.713 -7.116 -1.569 1.00 1.00 H new ATOM 0 HE2 MET A 25 -8.218 -5.962 -2.830 1.00 1.00 H new ATOM 0 HE3 MET A 25 -7.678 -5.731 -1.150 1.00 1.00 H new ATOM 356 N ASN A 26 -11.705 -0.731 0.752 1.00 1.00 N ATOM 357 CA ASN A 26 -12.513 -0.817 1.951 1.00 1.00 C ATOM 358 C ASN A 26 -11.783 -0.158 3.077 1.00 1.00 C ATOM 359 O ASN A 26 -10.745 0.479 2.902 1.00 1.00 O ATOM 360 CB ASN A 26 -12.784 -2.289 2.289 1.00 1.00 C ATOM 361 CG ASN A 26 -13.190 -3.099 1.072 1.00 1.00 C ATOM 362 OD1 ASN A 26 -12.713 -4.214 0.866 1.00 1.00 O ATOM 363 ND2 ASN A 26 -14.076 -2.537 0.257 1.00 1.00 N ATOM 0 H ASN A 26 -12.152 -0.294 -0.054 1.00 1.00 H new ATOM 0 HA ASN A 26 -13.466 -0.314 1.791 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -11.890 -2.728 2.731 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.572 -2.347 3.040 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -14.387 -3.033 -0.579 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -14.446 -1.610 0.467 1.00 1.00 H new ATOM 370 N ARG A 27 -12.323 -0.364 4.224 1.00 1.00 N ATOM 371 CA ARG A 27 -11.738 0.149 5.447 1.00 1.00 C ATOM 372 C ARG A 27 -10.458 -0.608 5.737 1.00 1.00 C ATOM 373 O ARG A 27 -9.859 -0.490 6.807 1.00 1.00 O ATOM 374 CB ARG A 27 -12.717 0.047 6.619 1.00 1.00 C ATOM 375 CG ARG A 27 -13.289 1.388 7.047 1.00 1.00 C ATOM 376 CD ARG A 27 -13.212 1.574 8.554 1.00 1.00 C ATOM 377 NE ARG A 27 -14.223 0.788 9.255 1.00 1.00 N ATOM 378 CZ ARG A 27 -15.528 1.045 9.206 1.00 1.00 C ATOM 379 NH1 ARG A 27 -15.983 2.066 8.490 1.00 1.00 N ATOM 380 NH2 ARG A 27 -16.380 0.280 9.874 1.00 1.00 N ATOM 0 H ARG A 27 -13.185 -0.892 4.360 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.510 1.207 5.317 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.536 -0.617 6.342 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -12.209 -0.410 7.468 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -12.743 2.192 6.552 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -14.327 1.461 6.723 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -12.221 1.285 8.905 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -13.341 2.629 8.796 1.00 1.00 H new ATOM 0 HE ARG A 27 -13.911 -0.005 9.815 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -15.332 2.658 7.974 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -16.984 2.259 8.456 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -16.035 -0.506 10.426 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -17.380 0.477 9.836 1.00 1.00 H new ATOM 394 N LYS A 28 -10.053 -1.379 4.743 1.00 1.00 N ATOM 395 CA LYS A 28 -8.834 -2.180 4.819 1.00 1.00 C ATOM 396 C LYS A 28 -7.832 -1.748 3.750 1.00 1.00 C ATOM 397 O LYS A 28 -7.818 -2.275 2.635 1.00 1.00 O ATOM 398 CB LYS A 28 -9.160 -3.666 4.665 1.00 1.00 C ATOM 399 CG LYS A 28 -7.953 -4.574 4.833 1.00 1.00 C ATOM 400 CD LYS A 28 -7.669 -4.856 6.300 1.00 1.00 C ATOM 401 CE LYS A 28 -7.171 -6.278 6.508 1.00 1.00 C ATOM 402 NZ LYS A 28 -6.115 -6.645 5.524 1.00 1.00 N ATOM 0 H LYS A 28 -10.556 -1.471 3.860 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.384 -2.018 5.798 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -9.917 -3.942 5.400 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -9.596 -3.834 3.680 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -8.127 -5.513 4.308 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -7.080 -4.109 4.375 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -6.924 -4.151 6.670 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -8.576 -4.698 6.884 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -6.777 -6.381 7.519 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -8.007 -6.972 6.420 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -5.517 -7.398 5.921 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -6.560 -6.983 4.647 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -5.529 -5.811 5.316 1.00 1.00 H new ATOM 416 N CYS A 29 -7.000 -0.780 4.103 1.00 1.00 N ATOM 417 CA CYS A 29 -5.993 -0.259 3.196 1.00 1.00 C ATOM 418 C CYS A 29 -4.891 -1.283 2.950 1.00 1.00 C ATOM 419 O CYS A 29 -4.760 -2.262 3.685 1.00 1.00 O ATOM 420 CB CYS A 29 -5.429 1.047 3.767 1.00 1.00 C ATOM 421 SG CYS A 29 -3.639 1.331 3.530 1.00 1.00 S ATOM 0 H CYS A 29 -7.005 -0.337 5.022 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.453 -0.052 2.229 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.970 1.879 3.316 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -5.640 1.072 4.836 1.00 1.00 H new ATOM 426 N LYS A 30 -4.098 -1.039 1.912 1.00 1.00 N ATOM 427 CA LYS A 30 -2.997 -1.931 1.562 1.00 1.00 C ATOM 428 C LYS A 30 -2.317 -1.494 0.266 1.00 1.00 C ATOM 429 O LYS A 30 -2.790 -1.796 -0.826 1.00 1.00 O ATOM 430 CB LYS A 30 -3.492 -3.375 1.425 1.00 1.00 C ATOM 431 CG LYS A 30 -4.738 -3.514 0.564 1.00 1.00 C ATOM 432 CD LYS A 30 -5.912 -4.063 1.360 1.00 1.00 C ATOM 433 CE LYS A 30 -5.738 -5.544 1.659 1.00 1.00 C ATOM 434 NZ LYS A 30 -4.850 -5.774 2.832 1.00 1.00 N ATOM 0 H LYS A 30 -4.197 -0.231 1.298 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.266 -1.879 2.369 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -2.696 -3.984 0.997 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.700 -3.774 2.418 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.003 -2.542 0.148 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.528 -4.175 -0.277 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -6.009 -3.511 2.295 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.835 -3.909 0.802 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.713 -5.993 1.848 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.321 -6.044 0.785 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -5.053 -6.708 3.243 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.856 -5.738 2.527 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.020 -5.037 3.546 1.00 1.00 H new ATOM 448 N CYS A 31 -1.198 -0.787 0.408 1.00 1.00 N ATOM 449 CA CYS A 31 -0.415 -0.301 -0.734 1.00 1.00 C ATOM 450 C CYS A 31 -0.307 -1.331 -1.840 1.00 1.00 C ATOM 451 O CYS A 31 -0.712 -2.481 -1.703 1.00 1.00 O ATOM 452 CB CYS A 31 0.986 0.114 -0.278 1.00 1.00 C ATOM 453 SG CYS A 31 1.768 -1.027 0.913 1.00 1.00 S ATOM 0 H CYS A 31 -0.806 -0.533 1.315 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.944 0.562 -1.138 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.628 0.199 -1.154 1.00 1.00 H new ATOM 0 HB3 CYS A 31 0.928 1.105 0.173 1.00 1.00 H new ATOM 458 N ASN A 32 0.209 -0.869 -2.955 1.00 1.00 N ATOM 459 CA ASN A 32 0.375 -1.687 -4.141 1.00 1.00 C ATOM 460 C ASN A 32 1.652 -2.510 -4.076 1.00 1.00 C ATOM 461 O ASN A 32 2.422 -2.419 -3.119 1.00 1.00 O ATOM 462 CB ASN A 32 0.412 -0.786 -5.358 1.00 1.00 C ATOM 463 CG ASN A 32 -0.075 -1.470 -6.621 1.00 1.00 C ATOM 464 OD1 ASN A 32 -1.263 -1.757 -6.767 1.00 1.00 O ATOM 465 ND2 ASN A 32 0.844 -1.735 -7.542 1.00 1.00 N ATOM 0 H ASN A 32 0.529 0.093 -3.069 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.465 -2.379 -4.205 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.202 0.095 -5.169 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.433 -0.436 -5.512 1.00 1.00 H new ATOM 0 HD21 ASN A 32 0.576 -2.194 -8.412 1.00 1.00 H new ATOM 0 HD22 ASN A 32 1.818 -1.479 -7.379 1.00 1.00 H new ATOM 472 N ARG A 33 1.869 -3.302 -5.113 1.00 1.00 N ATOM 473 CA ARG A 33 3.057 -4.142 -5.208 1.00 1.00 C ATOM 474 C ARG A 33 4.025 -3.561 -6.230 1.00 1.00 C ATOM 475 O ARG A 33 3.931 -3.843 -7.425 1.00 1.00 O ATOM 476 CB ARG A 33 2.675 -5.572 -5.595 1.00 1.00 C ATOM 477 CG ARG A 33 3.609 -6.626 -5.024 1.00 1.00 C ATOM 478 CD ARG A 33 4.931 -6.665 -5.774 1.00 1.00 C ATOM 479 NE ARG A 33 5.532 -7.996 -5.757 1.00 1.00 N ATOM 480 CZ ARG A 33 5.117 -9.008 -6.514 1.00 1.00 C ATOM 481 NH1 ARG A 33 4.099 -8.846 -7.351 1.00 1.00 N ATOM 482 NH2 ARG A 33 5.720 -10.186 -6.436 1.00 1.00 N ATOM 0 H ARG A 33 1.234 -3.383 -5.907 1.00 1.00 H new ATOM 0 HA ARG A 33 3.544 -4.168 -4.233 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.660 -5.774 -5.252 1.00 1.00 H new ATOM 0 HB3 ARG A 33 2.667 -5.656 -6.682 1.00 1.00 H new ATOM 0 HG2 ARG A 33 3.794 -6.418 -3.970 1.00 1.00 H new ATOM 0 HG3 ARG A 33 3.131 -7.604 -5.076 1.00 1.00 H new ATOM 0 HD2 ARG A 33 4.771 -6.353 -6.806 1.00 1.00 H new ATOM 0 HD3 ARG A 33 5.622 -5.950 -5.328 1.00 1.00 H new ATOM 0 HE ARG A 33 6.317 -8.159 -5.127 1.00 1.00 H new ATOM 0 HH11 ARG A 33 3.631 -7.942 -7.416 1.00 1.00 H new ATOM 0 HH12 ARG A 33 3.785 -9.626 -7.929 1.00 1.00 H new ATOM 0 HH21 ARG A 33 6.503 -10.317 -5.795 1.00 1.00 H new ATOM 0 HH22 ARG A 33 5.401 -10.962 -7.017 1.00 1.00 H new ATOM 496 N CYS A 34 4.947 -2.736 -5.750 1.00 1.00 N ATOM 497 CA CYS A 34 5.926 -2.096 -6.613 1.00 1.00 C ATOM 498 C CYS A 34 7.222 -2.897 -6.675 1.00 1.00 C ATOM 499 O CYS A 34 7.749 -3.253 -5.600 1.00 1.00 O ATOM 500 CB CYS A 34 6.199 -0.688 -6.115 1.00 1.00 C ATOM 501 SG CYS A 34 6.164 0.591 -7.413 1.00 1.00 S ATOM 502 OXT CYS A 34 7.699 -3.164 -7.799 1.00 1.00 O ATOM 0 H CYS A 34 5.036 -2.495 -4.763 1.00 1.00 H new ATOM 0 HA CYS A 34 5.518 -2.052 -7.623 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.461 -0.436 -5.354 1.00 1.00 H new ATOM 0 HB3 CYS A 34 7.175 -0.670 -5.631 1.00 1.00 H new