USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 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 Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00564 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -164:sc= 0.605 USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.332 (180deg=-1.21!) USER MOD Single : A 16 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.33) USER MOD Single : A 17 THR OG1 : rot 117:sc= 1.3 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 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.018) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.619 K(o=-0.62,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -5.497 4.155 -2.735 1.00 1.00 N ATOM 31 CA CYS A 3 -6.204 4.991 -1.770 1.00 1.00 C ATOM 32 C CYS A 3 -5.416 6.260 -1.468 1.00 1.00 C ATOM 33 O CYS A 3 -4.271 6.409 -1.897 1.00 1.00 O ATOM 34 CB CYS A 3 -6.457 4.213 -0.477 1.00 1.00 C ATOM 35 SG CYS A 3 -7.050 2.510 -0.738 1.00 1.00 S ATOM 0 HA CYS A 3 -7.161 5.276 -2.207 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.534 4.180 0.101 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.190 4.754 0.122 1.00 1.00 H new ATOM 40 N THR A 4 -6.035 7.172 -0.727 1.00 1.00 N ATOM 41 CA THR A 4 -5.394 8.431 -0.366 1.00 1.00 C ATOM 42 C THR A 4 -6.224 9.187 0.667 1.00 1.00 C ATOM 43 O THR A 4 -6.267 10.417 0.663 1.00 1.00 O ATOM 44 CB THR A 4 -5.189 9.298 -1.609 1.00 1.00 C ATOM 45 OG1 THR A 4 -6.193 9.037 -2.574 1.00 1.00 O ATOM 46 CG2 THR A 4 -3.846 9.087 -2.272 1.00 1.00 C ATOM 0 H THR A 4 -6.982 7.063 -0.364 1.00 1.00 H new ATOM 0 HA THR A 4 -4.422 8.203 0.072 1.00 1.00 H new ATOM 0 HB THR A 4 -5.241 10.327 -1.255 1.00 1.00 H new ATOM 0 HG1 THR A 4 -6.045 9.602 -3.361 1.00 1.00 H new ATOM 0 HG21 THR A 4 -3.767 9.733 -3.147 1.00 1.00 H new ATOM 0 HG22 THR A 4 -3.050 9.331 -1.568 1.00 1.00 H new ATOM 0 HG23 THR A 4 -3.752 8.046 -2.580 1.00 1.00 H new ATOM 54 N GLY A 5 -6.883 8.444 1.550 1.00 1.00 N ATOM 55 CA GLY A 5 -7.702 9.062 2.575 1.00 1.00 C ATOM 56 C GLY A 5 -7.788 8.223 3.834 1.00 1.00 C ATOM 57 O GLY A 5 -8.764 8.308 4.579 1.00 1.00 O ATOM 0 H GLY A 5 -6.864 7.424 1.574 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -7.291 10.041 2.822 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -8.706 9.227 2.183 1.00 1.00 H new ATOM 61 N SER A 6 -6.764 7.409 4.073 1.00 1.00 N ATOM 62 CA SER A 6 -6.730 6.551 5.251 1.00 1.00 C ATOM 63 C SER A 6 -6.237 7.324 6.471 1.00 1.00 C ATOM 64 O SER A 6 -6.108 8.547 6.432 1.00 1.00 O ATOM 65 CB SER A 6 -5.826 5.342 5.001 1.00 1.00 C ATOM 66 OG SER A 6 -5.779 5.018 3.622 1.00 1.00 O ATOM 0 H SER A 6 -5.948 7.326 3.467 1.00 1.00 H new ATOM 0 HA SER A 6 -7.744 6.204 5.447 1.00 1.00 H new ATOM 0 HB2 SER A 6 -4.820 5.555 5.362 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.193 4.486 5.567 1.00 1.00 H new ATOM 0 HG SER A 6 -5.194 4.243 3.488 1.00 1.00 H new ATOM 72 N LYS A 7 -5.962 6.601 7.552 1.00 1.00 N ATOM 73 CA LYS A 7 -5.484 7.220 8.782 1.00 1.00 C ATOM 74 C LYS A 7 -3.978 7.456 8.723 1.00 1.00 C ATOM 75 O LYS A 7 -3.494 8.536 9.058 1.00 1.00 O ATOM 76 CB LYS A 7 -5.829 6.343 9.987 1.00 1.00 C ATOM 77 CG LYS A 7 -5.150 4.983 9.964 1.00 1.00 C ATOM 78 CD LYS A 7 -5.710 4.064 11.037 1.00 1.00 C ATOM 79 CE LYS A 7 -5.634 2.605 10.615 1.00 1.00 C ATOM 80 NZ LYS A 7 -4.444 1.921 11.194 1.00 1.00 N ATOM 0 H LYS A 7 -6.062 5.587 7.601 1.00 1.00 H new ATOM 0 HA LYS A 7 -5.980 8.184 8.890 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.545 6.866 10.900 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.909 6.200 10.025 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -5.284 4.525 8.984 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.078 5.108 10.113 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -5.155 4.205 11.965 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.747 4.331 11.242 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -6.540 2.088 10.931 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -5.595 2.543 9.527 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -4.428 0.929 10.883 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -3.578 2.399 10.872 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -4.494 1.957 12.232 1.00 1.00 H new ATOM 94 N ASP A 8 -3.240 6.435 8.295 1.00 1.00 N ATOM 95 CA ASP A 8 -1.788 6.529 8.192 1.00 1.00 C ATOM 96 C ASP A 8 -1.194 5.219 7.684 1.00 1.00 C ATOM 97 O ASP A 8 -0.275 4.665 8.289 1.00 1.00 O ATOM 98 CB ASP A 8 -1.182 6.886 9.550 1.00 1.00 C ATOM 99 CG ASP A 8 -0.041 7.876 9.432 1.00 1.00 C ATOM 100 OD1 ASP A 8 1.077 7.454 9.068 1.00 1.00 O ATOM 101 OD2 ASP A 8 -0.265 9.076 9.703 1.00 1.00 O ATOM 0 H ASP A 8 -3.625 5.533 8.014 1.00 1.00 H new ATOM 0 HA ASP A 8 -1.548 7.317 7.478 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -1.957 7.304 10.192 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -0.823 5.978 10.034 1.00 1.00 H new ATOM 106 N CYS A 9 -1.726 4.728 6.572 1.00 1.00 N ATOM 107 CA CYS A 9 -1.251 3.482 5.982 1.00 1.00 C ATOM 108 C CYS A 9 -0.487 3.735 4.699 1.00 1.00 C ATOM 109 O CYS A 9 0.715 3.485 4.617 1.00 1.00 O ATOM 110 CB CYS A 9 -2.417 2.556 5.691 1.00 1.00 C ATOM 111 SG CYS A 9 -1.996 0.783 5.735 1.00 1.00 S ATOM 0 H CYS A 9 -2.487 5.174 6.060 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.580 3.015 6.703 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.208 2.748 6.416 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.821 2.797 4.708 1.00 1.00 H new ATOM 116 N TYR A 10 -1.200 4.231 3.700 1.00 1.00 N ATOM 117 CA TYR A 10 -0.608 4.523 2.402 1.00 1.00 C ATOM 118 C TYR A 10 0.722 5.249 2.562 1.00 1.00 C ATOM 119 O TYR A 10 1.609 5.129 1.721 1.00 1.00 O ATOM 120 CB TYR A 10 -1.568 5.369 1.562 1.00 1.00 C ATOM 121 CG TYR A 10 -1.809 4.817 0.176 1.00 1.00 C ATOM 122 CD1 TYR A 10 -2.192 3.495 -0.010 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.652 5.619 -0.948 1.00 1.00 C ATOM 124 CE1 TYR A 10 -2.413 2.988 -1.275 1.00 1.00 C ATOM 125 CE2 TYR A 10 -1.872 5.119 -2.217 1.00 1.00 C ATOM 126 CZ TYR A 10 -2.251 3.803 -2.376 1.00 1.00 C ATOM 127 OH TYR A 10 -2.471 3.300 -3.638 1.00 1.00 O ATOM 0 H TYR A 10 -2.196 4.441 3.763 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.425 3.578 1.891 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.522 5.446 2.084 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.168 6.380 1.477 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -2.319 2.853 0.849 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.353 6.650 -0.828 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.711 1.958 -1.402 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -1.748 5.756 -3.080 1.00 1.00 H new ATOM 0 HH TYR A 10 -2.075 3.901 -4.303 1.00 1.00 H new ATOM 137 N ALA A 11 0.850 6.005 3.645 1.00 1.00 N ATOM 138 CA ALA A 11 2.078 6.747 3.909 1.00 1.00 C ATOM 139 C ALA A 11 3.224 5.824 4.316 1.00 1.00 C ATOM 140 O ALA A 11 4.126 5.565 3.519 1.00 1.00 O ATOM 141 CB ALA A 11 1.847 7.834 4.949 1.00 1.00 C ATOM 0 H ALA A 11 0.124 6.121 4.352 1.00 1.00 H new ATOM 0 HA ALA A 11 2.372 7.230 2.977 1.00 1.00 H new ATOM 0 HB1 ALA A 11 2.779 8.371 5.127 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.090 8.530 4.586 1.00 1.00 H new ATOM 0 HB3 ALA A 11 1.507 7.380 5.880 1.00 1.00 H new ATOM 147 N PRO A 12 3.207 5.296 5.558 1.00 1.00 N ATOM 148 CA PRO A 12 4.254 4.390 6.033 1.00 1.00 C ATOM 149 C PRO A 12 4.482 3.256 5.043 1.00 1.00 C ATOM 150 O PRO A 12 5.567 2.681 4.969 1.00 1.00 O ATOM 151 CB PRO A 12 3.710 3.851 7.365 1.00 1.00 C ATOM 152 CG PRO A 12 2.277 4.271 7.413 1.00 1.00 C ATOM 153 CD PRO A 12 2.177 5.514 6.580 1.00 1.00 C ATOM 0 HA PRO A 12 5.217 4.889 6.146 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.802 2.766 7.416 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.266 4.258 8.209 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.628 3.487 7.022 1.00 1.00 H new ATOM 0 HG3 PRO A 12 1.962 4.463 8.439 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.187 5.629 6.140 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.371 6.412 7.166 1.00 1.00 H new ATOM 161 N CYS A 13 3.440 2.960 4.277 1.00 1.00 N ATOM 162 CA CYS A 13 3.491 1.918 3.271 1.00 1.00 C ATOM 163 C CYS A 13 4.209 2.400 2.034 1.00 1.00 C ATOM 164 O CYS A 13 5.200 1.816 1.609 1.00 1.00 O ATOM 165 CB CYS A 13 2.089 1.503 2.886 1.00 1.00 C ATOM 166 SG CYS A 13 1.940 -0.216 2.309 1.00 1.00 S ATOM 0 H CYS A 13 2.540 3.436 4.338 1.00 1.00 H new ATOM 0 HA CYS A 13 4.031 1.070 3.693 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.434 1.642 3.746 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.730 2.168 2.101 1.00 1.00 H new ATOM 171 N ARG A 14 3.689 3.471 1.452 1.00 1.00 N ATOM 172 CA ARG A 14 4.273 4.031 0.242 1.00 1.00 C ATOM 173 C ARG A 14 5.780 4.160 0.390 1.00 1.00 C ATOM 174 O ARG A 14 6.528 3.966 -0.567 1.00 1.00 O ATOM 175 CB ARG A 14 3.647 5.387 -0.087 1.00 1.00 C ATOM 176 CG ARG A 14 4.251 6.064 -1.308 1.00 1.00 C ATOM 177 CD ARG A 14 4.047 7.569 -1.267 1.00 1.00 C ATOM 178 NE ARG A 14 3.782 8.122 -2.593 1.00 1.00 N ATOM 179 CZ ARG A 14 3.233 9.317 -2.802 1.00 1.00 C ATOM 180 NH1 ARG A 14 2.891 10.086 -1.776 1.00 1.00 N ATOM 181 NH2 ARG A 14 3.027 9.744 -4.041 1.00 1.00 N ATOM 0 H ARG A 14 2.867 3.968 1.796 1.00 1.00 H new ATOM 0 HA ARG A 14 4.063 3.352 -0.584 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.578 5.253 -0.250 1.00 1.00 H new ATOM 0 HB3 ARG A 14 3.758 6.046 0.774 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.317 5.841 -1.359 1.00 1.00 H new ATOM 0 HG3 ARG A 14 3.797 5.659 -2.212 1.00 1.00 H new ATOM 0 HD2 ARG A 14 3.215 7.804 -0.603 1.00 1.00 H new ATOM 0 HD3 ARG A 14 4.934 8.044 -0.847 1.00 1.00 H new ATOM 0 HE ARG A 14 4.032 7.560 -3.406 1.00 1.00 H new ATOM 0 HH11 ARG A 14 3.048 9.763 -0.822 1.00 1.00 H new ATOM 0 HH12 ARG A 14 2.471 11.001 -1.942 1.00 1.00 H new ATOM 0 HH21 ARG A 14 3.289 9.157 -4.833 1.00 1.00 H new ATOM 0 HH22 ARG A 14 2.606 10.659 -4.202 1.00 1.00 H new ATOM 195 N LYS A 15 6.217 4.454 1.604 1.00 1.00 N ATOM 196 CA LYS A 15 7.638 4.569 1.880 1.00 1.00 C ATOM 197 C LYS A 15 8.306 3.219 1.656 1.00 1.00 C ATOM 198 O LYS A 15 9.363 3.129 1.031 1.00 1.00 O ATOM 199 CB LYS A 15 7.869 5.046 3.316 1.00 1.00 C ATOM 200 CG LYS A 15 8.806 6.238 3.418 1.00 1.00 C ATOM 201 CD LYS A 15 10.152 5.945 2.777 1.00 1.00 C ATOM 202 CE LYS A 15 10.920 7.224 2.486 1.00 1.00 C ATOM 203 NZ LYS A 15 10.076 8.233 1.789 1.00 1.00 N ATOM 0 H LYS A 15 5.612 4.616 2.409 1.00 1.00 H new ATOM 0 HA LYS A 15 8.075 5.304 1.204 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.910 5.310 3.761 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.277 4.223 3.902 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.351 7.102 2.933 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.950 6.500 4.466 1.00 1.00 H new ATOM 0 HD2 LYS A 15 10.740 5.308 3.438 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.002 5.390 1.851 1.00 1.00 H new ATOM 0 HE2 LYS A 15 11.291 7.645 3.420 1.00 1.00 H new ATOM 0 HE3 LYS A 15 11.791 6.993 1.872 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 10.684 8.878 1.244 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.419 7.750 1.144 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 9.535 8.778 2.491 1.00 1.00 H new ATOM 217 N GLN A 16 7.667 2.167 2.165 1.00 1.00 N ATOM 218 CA GLN A 16 8.180 0.812 2.017 1.00 1.00 C ATOM 219 C GLN A 16 8.055 0.319 0.575 1.00 1.00 C ATOM 220 O GLN A 16 9.044 -0.072 -0.044 1.00 1.00 O ATOM 221 CB GLN A 16 7.436 -0.139 2.957 1.00 1.00 C ATOM 222 CG GLN A 16 8.295 -1.284 3.468 1.00 1.00 C ATOM 223 CD GLN A 16 8.686 -2.254 2.369 1.00 1.00 C ATOM 224 OE1 GLN A 16 7.889 -3.096 1.956 1.00 1.00 O ATOM 225 NE2 GLN A 16 9.920 -2.140 1.891 1.00 1.00 N ATOM 0 H GLN A 16 6.791 2.230 2.684 1.00 1.00 H new ATOM 0 HA GLN A 16 9.238 0.828 2.278 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.056 0.427 3.808 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.571 -0.549 2.436 1.00 1.00 H new ATOM 0 HG2 GLN A 16 9.196 -0.880 3.929 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.753 -1.821 4.246 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.547 -1.427 2.263 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.240 -2.765 1.152 1.00 1.00 H new ATOM 234 N THR A 17 6.828 0.323 0.053 1.00 1.00 N ATOM 235 CA THR A 17 6.568 -0.138 -1.304 1.00 1.00 C ATOM 236 C THR A 17 7.120 0.823 -2.343 1.00 1.00 C ATOM 237 O THR A 17 7.993 0.470 -3.136 1.00 1.00 O ATOM 238 CB THR A 17 5.064 -0.323 -1.516 1.00 1.00 C ATOM 239 OG1 THR A 17 4.496 -1.070 -0.456 1.00 1.00 O ATOM 240 CG2 THR A 17 4.726 -1.033 -2.809 1.00 1.00 C ATOM 0 H THR A 17 5.999 0.642 0.554 1.00 1.00 H new ATOM 0 HA THR A 17 7.077 -1.094 -1.430 1.00 1.00 H new ATOM 0 HB THR A 17 4.651 0.685 -1.554 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.847 -0.515 0.025 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.644 -1.132 -2.898 1.00 1.00 H new ATOM 0 HG22 THR A 17 5.108 -0.456 -3.651 1.00 1.00 H new ATOM 0 HG23 THR A 17 5.182 -2.023 -2.810 1.00 1.00 H new ATOM 248 N GLY A 18 6.588 2.033 -2.341 1.00 1.00 N ATOM 249 CA GLY A 18 7.004 3.031 -3.283 1.00 1.00 C ATOM 250 C GLY A 18 5.842 3.609 -4.052 1.00 1.00 C ATOM 251 O GLY A 18 5.046 4.375 -3.511 1.00 1.00 O ATOM 0 H GLY A 18 5.865 2.339 -1.690 1.00 1.00 H new ATOM 0 HA2 GLY A 18 7.523 3.832 -2.756 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.718 2.594 -3.981 1.00 1.00 H new ATOM 255 N CYS A 19 5.770 3.237 -5.319 1.00 1.00 N ATOM 256 CA CYS A 19 4.726 3.687 -6.232 1.00 1.00 C ATOM 257 C CYS A 19 3.436 4.093 -5.513 1.00 1.00 C ATOM 258 O CYS A 19 3.054 3.484 -4.513 1.00 1.00 O ATOM 259 CB CYS A 19 4.429 2.616 -7.251 1.00 1.00 C ATOM 260 SG CYS A 19 3.988 0.993 -6.546 1.00 1.00 S ATOM 0 H CYS A 19 6.444 2.605 -5.751 1.00 1.00 H new ATOM 0 HA CYS A 19 5.108 4.579 -6.729 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.611 2.955 -7.886 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.301 2.493 -7.893 1.00 1.00 H new ATOM 265 N PRO A 20 2.748 5.134 -6.014 1.00 1.00 N ATOM 266 CA PRO A 20 1.501 5.625 -5.414 1.00 1.00 C ATOM 267 C PRO A 20 0.386 4.580 -5.411 1.00 1.00 C ATOM 268 O PRO A 20 -0.622 4.745 -4.723 1.00 1.00 O ATOM 269 CB PRO A 20 1.113 6.816 -6.301 1.00 1.00 C ATOM 270 CG PRO A 20 1.851 6.605 -7.577 1.00 1.00 C ATOM 271 CD PRO A 20 3.130 5.916 -7.201 1.00 1.00 C ATOM 0 HA PRO A 20 1.643 5.883 -4.365 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.036 6.849 -6.469 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.392 7.762 -5.836 1.00 1.00 H new ATOM 0 HG2 PRO A 20 1.269 5.997 -8.270 1.00 1.00 H new ATOM 0 HG3 PRO A 20 2.050 7.554 -8.075 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.496 5.277 -8.005 1.00 1.00 H new ATOM 0 HD3 PRO A 20 3.922 6.630 -6.976 1.00 1.00 H new ATOM 279 N TYR A 21 0.560 3.513 -6.182 1.00 1.00 N ATOM 280 CA TYR A 21 -0.428 2.464 -6.268 1.00 1.00 C ATOM 281 C TYR A 21 -0.504 1.669 -4.967 1.00 1.00 C ATOM 282 O TYR A 21 0.396 1.740 -4.129 1.00 1.00 O ATOM 283 CB TYR A 21 -0.089 1.534 -7.430 1.00 1.00 C ATOM 284 CG TYR A 21 0.783 2.150 -8.506 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.489 3.401 -9.033 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.897 1.478 -8.993 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.281 3.964 -10.016 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.694 2.034 -9.976 1.00 1.00 C ATOM 289 CZ TYR A 21 2.381 3.277 -10.483 1.00 1.00 C ATOM 290 OH TYR A 21 3.171 3.835 -11.463 1.00 1.00 O ATOM 0 H TYR A 21 1.387 3.358 -6.759 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.402 2.923 -6.439 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.415 0.652 -7.035 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.018 1.193 -7.887 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.372 3.942 -8.669 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.145 0.504 -8.597 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.039 4.937 -10.416 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.556 1.498 -10.344 1.00 1.00 H new ATOM 0 HH TYR A 21 3.905 3.223 -11.679 1.00 1.00 H new ATOM 300 N GLY A 22 -1.585 0.912 -4.808 1.00 1.00 N ATOM 301 CA GLY A 22 -1.766 0.110 -3.609 1.00 1.00 C ATOM 302 C GLY A 22 -2.964 -0.815 -3.707 1.00 1.00 C ATOM 303 O GLY A 22 -3.918 -0.523 -4.429 1.00 1.00 O ATOM 0 H GLY A 22 -2.341 0.839 -5.489 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -0.868 -0.481 -3.432 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.889 0.769 -2.750 1.00 1.00 H new ATOM 307 N LYS A 23 -2.932 -1.926 -2.969 1.00 1.00 N ATOM 308 CA LYS A 23 -4.042 -2.868 -2.978 1.00 1.00 C ATOM 309 C LYS A 23 -4.997 -2.567 -1.825 1.00 1.00 C ATOM 310 O LYS A 23 -5.890 -3.357 -1.518 1.00 1.00 O ATOM 311 CB LYS A 23 -3.529 -4.307 -2.880 1.00 1.00 C ATOM 312 CG LYS A 23 -4.261 -5.278 -3.792 1.00 1.00 C ATOM 313 CD LYS A 23 -5.367 -6.011 -3.050 1.00 1.00 C ATOM 314 CE LYS A 23 -6.109 -6.972 -3.966 1.00 1.00 C ATOM 315 NZ LYS A 23 -7.374 -6.381 -4.484 1.00 1.00 N ATOM 0 H LYS A 23 -2.155 -2.190 -2.364 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.581 -2.759 -3.919 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.467 -4.323 -3.124 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.624 -4.648 -1.849 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.685 -4.736 -4.637 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.554 -6.000 -4.199 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.941 -6.562 -2.211 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.069 -5.288 -2.634 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.466 -7.245 -4.803 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.333 -7.891 -3.424 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.849 -7.067 -5.104 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.998 -6.144 -3.687 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -7.159 -5.518 -5.023 1.00 1.00 H new ATOM 329 N CYS A 24 -4.793 -1.414 -1.192 1.00 1.00 N ATOM 330 CA CYS A 24 -5.616 -0.985 -0.071 1.00 1.00 C ATOM 331 C CYS A 24 -7.096 -0.991 -0.449 1.00 1.00 C ATOM 332 O CYS A 24 -7.524 -0.268 -1.349 1.00 1.00 O ATOM 333 CB CYS A 24 -5.161 0.412 0.390 1.00 1.00 C ATOM 334 SG CYS A 24 -6.493 1.530 0.950 1.00 1.00 S ATOM 0 H CYS A 24 -4.055 -0.756 -1.443 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.492 -1.685 0.755 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -4.446 0.292 1.204 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.630 0.892 -0.432 1.00 1.00 H new ATOM 339 N MET A 25 -7.871 -1.813 0.248 1.00 1.00 N ATOM 340 CA MET A 25 -9.302 -1.916 -0.001 1.00 1.00 C ATOM 341 C MET A 25 -10.081 -1.158 1.062 1.00 1.00 C ATOM 342 O MET A 25 -9.685 -1.125 2.228 1.00 1.00 O ATOM 343 CB MET A 25 -9.736 -3.383 -0.023 1.00 1.00 C ATOM 344 CG MET A 25 -9.628 -4.029 -1.395 1.00 1.00 C ATOM 345 SD MET A 25 -10.869 -5.310 -1.660 1.00 1.00 S ATOM 346 CE MET A 25 -11.132 -5.165 -3.426 1.00 1.00 C ATOM 0 H MET A 25 -7.530 -2.420 0.993 1.00 1.00 H new ATOM 0 HA MET A 25 -9.514 -1.473 -0.974 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.124 -3.945 0.683 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.767 -3.453 0.322 1.00 1.00 H new ATOM 0 HG2 MET A 25 -9.734 -3.262 -2.162 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.634 -4.462 -1.511 1.00 1.00 H new ATOM 0 HE1 MET A 25 -11.877 -5.895 -3.744 1.00 1.00 H new ATOM 0 HE2 MET A 25 -11.485 -4.161 -3.660 1.00 1.00 H new ATOM 0 HE3 MET A 25 -10.195 -5.351 -3.950 1.00 1.00 H new ATOM 356 N ASN A 26 -11.183 -0.539 0.651 1.00 1.00 N ATOM 357 CA ASN A 26 -12.021 0.234 1.571 1.00 1.00 C ATOM 358 C ASN A 26 -12.193 -0.482 2.904 1.00 1.00 C ATOM 359 O ASN A 26 -12.707 -1.599 2.965 1.00 1.00 O ATOM 360 CB ASN A 26 -13.395 0.530 0.963 1.00 1.00 C ATOM 361 CG ASN A 26 -13.825 -0.493 -0.074 1.00 1.00 C ATOM 362 OD1 ASN A 26 -14.048 -1.661 0.245 1.00 1.00 O ATOM 363 ND2 ASN A 26 -13.941 -0.058 -1.323 1.00 1.00 N ATOM 0 H ASN A 26 -11.519 -0.555 -0.312 1.00 1.00 H new ATOM 0 HA ASN A 26 -11.507 1.179 1.747 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.138 0.564 1.760 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.376 1.518 0.503 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -14.225 -0.701 -2.063 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.746 0.919 -1.543 1.00 1.00 H new ATOM 370 N ARG A 27 -11.747 0.174 3.967 1.00 1.00 N ATOM 371 CA ARG A 27 -11.830 -0.381 5.311 1.00 1.00 C ATOM 372 C ARG A 27 -10.785 -1.466 5.523 1.00 1.00 C ATOM 373 O ARG A 27 -10.986 -2.398 6.302 1.00 1.00 O ATOM 374 CB ARG A 27 -13.215 -0.916 5.594 1.00 1.00 C ATOM 375 CG ARG A 27 -13.819 -0.278 6.827 1.00 1.00 C ATOM 376 CD ARG A 27 -13.598 1.228 6.875 1.00 1.00 C ATOM 377 NE ARG A 27 -12.563 1.600 7.836 1.00 1.00 N ATOM 378 CZ ARG A 27 -12.322 2.852 8.219 1.00 1.00 C ATOM 379 NH1 ARG A 27 -13.036 3.854 7.724 1.00 1.00 N ATOM 380 NH2 ARG A 27 -11.362 3.102 9.099 1.00 1.00 N ATOM 0 H ARG A 27 -11.320 1.099 3.923 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.627 0.427 6.013 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.860 -0.730 4.735 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.167 -1.997 5.729 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -14.889 -0.485 6.852 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -13.385 -0.734 7.717 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -13.317 1.585 5.884 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -14.532 1.723 7.139 1.00 1.00 H new ATOM 0 HE ARG A 27 -11.991 0.857 8.237 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -13.775 3.668 7.046 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -12.846 4.811 8.022 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -10.809 2.335 9.482 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -11.177 4.061 9.393 1.00 1.00 H new ATOM 394 N LYS A 28 -9.665 -1.332 4.821 1.00 1.00 N ATOM 395 CA LYS A 28 -8.572 -2.299 4.924 1.00 1.00 C ATOM 396 C LYS A 28 -7.477 -2.004 3.903 1.00 1.00 C ATOM 397 O LYS A 28 -7.556 -2.429 2.751 1.00 1.00 O ATOM 398 CB LYS A 28 -9.097 -3.725 4.729 1.00 1.00 C ATOM 399 CG LYS A 28 -9.245 -4.501 6.027 1.00 1.00 C ATOM 400 CD LYS A 28 -8.052 -5.412 6.271 1.00 1.00 C ATOM 401 CE LYS A 28 -8.045 -6.588 5.308 1.00 1.00 C ATOM 402 NZ LYS A 28 -6.662 -6.960 4.897 1.00 1.00 N ATOM 0 H LYS A 28 -9.488 -0.564 4.174 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.143 -2.211 5.922 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.064 -3.682 4.229 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.420 -4.265 4.067 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.348 -3.804 6.859 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -10.158 -5.096 5.994 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -7.129 -4.843 6.159 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -8.077 -5.780 7.297 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -8.527 -7.445 5.778 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -8.632 -6.337 4.424 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -6.700 -7.766 4.241 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -6.210 -6.150 4.426 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -6.109 -7.224 5.737 1.00 1.00 H new ATOM 416 N CYS A 29 -6.455 -1.274 4.337 1.00 1.00 N ATOM 417 CA CYS A 29 -5.342 -0.918 3.477 1.00 1.00 C ATOM 418 C CYS A 29 -4.492 -2.139 3.148 1.00 1.00 C ATOM 419 O CYS A 29 -4.602 -3.182 3.793 1.00 1.00 O ATOM 420 CB CYS A 29 -4.516 0.178 4.158 1.00 1.00 C ATOM 421 SG CYS A 29 -2.702 0.071 3.968 1.00 1.00 S ATOM 0 H CYS A 29 -6.379 -0.916 5.289 1.00 1.00 H new ATOM 0 HA CYS A 29 -5.722 -0.536 2.530 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.843 1.142 3.769 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.748 0.168 5.223 1.00 1.00 H new ATOM 426 N LYS A 30 -3.642 -1.997 2.136 1.00 1.00 N ATOM 427 CA LYS A 30 -2.764 -3.081 1.706 1.00 1.00 C ATOM 428 C LYS A 30 -2.081 -2.755 0.381 1.00 1.00 C ATOM 429 O LYS A 30 -2.614 -3.041 -0.686 1.00 1.00 O ATOM 430 CB LYS A 30 -3.551 -4.391 1.575 1.00 1.00 C ATOM 431 CG LYS A 30 -3.319 -5.357 2.726 1.00 1.00 C ATOM 432 CD LYS A 30 -2.205 -6.341 2.412 1.00 1.00 C ATOM 433 CE LYS A 30 -1.822 -7.158 3.634 1.00 1.00 C ATOM 434 NZ LYS A 30 -2.796 -8.252 3.901 1.00 1.00 N ATOM 0 H LYS A 30 -3.542 -1.138 1.596 1.00 1.00 H new ATOM 0 HA LYS A 30 -1.993 -3.199 2.468 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.615 -4.162 1.513 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.275 -4.879 0.640 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.068 -4.797 3.627 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.239 -5.902 2.936 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.523 -7.009 1.612 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.332 -5.800 2.047 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -0.829 -7.584 3.489 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -1.764 -6.504 4.504 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -2.497 -8.785 4.743 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.739 -7.845 4.065 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.833 -8.892 3.082 1.00 1.00 H new ATOM 448 N CYS A 31 -0.893 -2.162 0.472 1.00 1.00 N ATOM 449 CA CYS A 31 -0.086 -1.789 -0.699 1.00 1.00 C ATOM 450 C CYS A 31 -0.209 -2.782 -1.843 1.00 1.00 C ATOM 451 O CYS A 31 -0.709 -3.891 -1.689 1.00 1.00 O ATOM 452 CB CYS A 31 1.384 -1.673 -0.293 1.00 1.00 C ATOM 453 SG CYS A 31 1.868 -0.018 0.290 1.00 1.00 S ATOM 0 H CYS A 31 -0.456 -1.923 1.362 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.467 -0.832 -1.055 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.590 -2.398 0.494 1.00 1.00 H new ATOM 0 HB3 CYS A 31 2.007 -1.942 -1.146 1.00 1.00 H new ATOM 458 N ASN A 32 0.233 -2.340 -3.004 1.00 1.00 N ATOM 459 CA ASN A 32 0.190 -3.136 -4.212 1.00 1.00 C ATOM 460 C ASN A 32 1.495 -3.885 -4.423 1.00 1.00 C ATOM 461 O ASN A 32 2.435 -3.761 -3.638 1.00 1.00 O ATOM 462 CB ASN A 32 -0.056 -2.218 -5.387 1.00 1.00 C ATOM 463 CG ASN A 32 -0.800 -2.891 -6.523 1.00 1.00 C ATOM 464 OD1 ASN A 32 -0.775 -4.115 -6.658 1.00 1.00 O ATOM 465 ND2 ASN A 32 -1.467 -2.093 -7.348 1.00 1.00 N ATOM 0 H ASN A 32 0.635 -1.412 -3.135 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.611 -3.869 -4.122 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.626 -1.352 -5.050 1.00 1.00 H new ATOM 0 HB3 ASN A 32 0.900 -1.847 -5.756 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.986 -2.489 -8.132 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -1.460 -1.084 -7.198 1.00 1.00 H new ATOM 472 N ARG A 33 1.541 -4.654 -5.497 1.00 1.00 N ATOM 473 CA ARG A 33 2.735 -5.424 -5.833 1.00 1.00 C ATOM 474 C ARG A 33 3.770 -4.566 -6.564 1.00 1.00 C ATOM 475 O ARG A 33 3.901 -4.598 -7.786 1.00 1.00 O ATOM 476 CB ARG A 33 2.374 -6.694 -6.614 1.00 1.00 C ATOM 477 CG ARG A 33 2.156 -6.472 -8.088 1.00 1.00 C ATOM 478 CD ARG A 33 1.403 -5.184 -8.335 1.00 1.00 C ATOM 479 NE ARG A 33 1.665 -4.633 -9.663 1.00 1.00 N ATOM 480 CZ ARG A 33 0.842 -3.805 -10.302 1.00 1.00 C ATOM 481 NH1 ARG A 33 -0.300 -3.425 -9.741 1.00 1.00 N ATOM 482 NH2 ARG A 33 1.162 -3.353 -11.507 1.00 1.00 N ATOM 0 H ARG A 33 0.768 -4.765 -6.153 1.00 1.00 H new ATOM 0 HA ARG A 33 3.199 -5.745 -4.900 1.00 1.00 H new ATOM 0 HB2 ARG A 33 3.170 -7.427 -6.482 1.00 1.00 H new ATOM 0 HB3 ARG A 33 1.470 -7.126 -6.185 1.00 1.00 H new ATOM 0 HG2 ARG A 33 3.117 -6.440 -8.601 1.00 1.00 H new ATOM 0 HG3 ARG A 33 1.599 -7.310 -8.507 1.00 1.00 H new ATOM 0 HD2 ARG A 33 0.334 -5.364 -8.223 1.00 1.00 H new ATOM 0 HD3 ARG A 33 1.683 -4.451 -7.578 1.00 1.00 H new ATOM 0 HE ARG A 33 2.532 -4.900 -10.129 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -0.552 -3.768 -8.814 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -0.925 -2.790 -10.237 1.00 1.00 H new ATOM 0 HH21 ARG A 33 2.038 -3.640 -11.943 1.00 1.00 H new ATOM 0 HH22 ARG A 33 0.532 -2.718 -11.998 1.00 1.00 H new ATOM 496 N CYS A 34 4.504 -3.790 -5.782 1.00 1.00 N ATOM 497 CA CYS A 34 5.531 -2.906 -6.322 1.00 1.00 C ATOM 498 C CYS A 34 6.926 -3.481 -6.106 1.00 1.00 C ATOM 499 O CYS A 34 7.373 -3.526 -4.941 1.00 1.00 O ATOM 500 CB CYS A 34 5.424 -1.532 -5.681 1.00 1.00 C ATOM 501 SG CYS A 34 5.646 -0.142 -6.839 1.00 1.00 S ATOM 502 OXT CYS A 34 7.560 -3.882 -7.105 1.00 1.00 O ATOM 0 H CYS A 34 4.409 -3.753 -4.767 1.00 1.00 H new ATOM 0 HA CYS A 34 5.369 -2.815 -7.396 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.447 -1.441 -5.206 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.171 -1.454 -4.891 1.00 1.00 H new