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 Single : A 4 THR OG1 : rot -41:sc= 0.786 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0239 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -2.45 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.392 X(o=-0.39,f=-0.36) USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.22 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 151:sc= -0.0488 (180deg=-0.891) USER MOD Single : A 26 ASN : amide:sc= -1.03 K(o=-1,f=-3.6!) USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.0402 (180deg=-0.278) USER MOD Single : A 30 LYS NZ :NH3+ -160:sc= -0.033 (180deg=-0.231) USER MOD Single : A 32 ASN : amide:sc= -0.792 X(o=-0.79,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -8.119 5.171 -3.490 1.00 1.00 N ATOM 31 CA CYS A 3 -8.148 5.701 -2.122 1.00 1.00 C ATOM 32 C CYS A 3 -6.888 6.486 -1.781 1.00 1.00 C ATOM 33 O CYS A 3 -5.975 6.627 -2.594 1.00 1.00 O ATOM 34 CB CYS A 3 -8.361 4.585 -1.089 1.00 1.00 C ATOM 35 SG CYS A 3 -7.552 2.998 -1.479 1.00 1.00 S ATOM 0 HA CYS A 3 -8.995 6.386 -2.079 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.996 4.932 -0.123 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -9.432 4.411 -0.981 1.00 1.00 H new ATOM 40 N THR A 4 -6.860 7.005 -0.563 1.00 1.00 N ATOM 41 CA THR A 4 -5.726 7.786 -0.086 1.00 1.00 C ATOM 42 C THR A 4 -5.171 7.202 1.212 1.00 1.00 C ATOM 43 O THR A 4 -4.536 7.906 1.997 1.00 1.00 O ATOM 44 CB THR A 4 -6.137 9.244 0.129 1.00 1.00 C ATOM 45 OG1 THR A 4 -5.011 10.042 0.451 1.00 1.00 O ATOM 46 CG2 THR A 4 -7.157 9.424 1.232 1.00 1.00 C ATOM 0 H THR A 4 -7.613 6.899 0.117 1.00 1.00 H new ATOM 0 HA THR A 4 -4.944 7.746 -0.844 1.00 1.00 H new ATOM 0 HB THR A 4 -6.586 9.557 -0.813 1.00 1.00 H new ATOM 0 HG1 THR A 4 -4.429 9.552 1.069 1.00 1.00 H new ATOM 0 HG21 THR A 4 -7.403 10.481 1.331 1.00 1.00 H new ATOM 0 HG22 THR A 4 -8.059 8.862 0.989 1.00 1.00 H new ATOM 0 HG23 THR A 4 -6.744 9.058 2.172 1.00 1.00 H new ATOM 54 N GLY A 5 -5.412 5.913 1.427 1.00 1.00 N ATOM 55 CA GLY A 5 -4.929 5.257 2.627 1.00 1.00 C ATOM 56 C GLY A 5 -5.481 5.883 3.893 1.00 1.00 C ATOM 57 O GLY A 5 -5.885 7.046 3.894 1.00 1.00 O ATOM 0 H GLY A 5 -5.934 5.311 0.790 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -5.204 4.203 2.597 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -3.840 5.302 2.648 1.00 1.00 H new ATOM 61 N SER A 6 -5.496 5.110 4.973 1.00 1.00 N ATOM 62 CA SER A 6 -6.000 5.595 6.253 1.00 1.00 C ATOM 63 C SER A 6 -5.193 6.800 6.730 1.00 1.00 C ATOM 64 O SER A 6 -4.451 7.407 5.957 1.00 1.00 O ATOM 65 CB SER A 6 -5.948 4.480 7.299 1.00 1.00 C ATOM 66 OG SER A 6 -6.043 3.203 6.691 1.00 1.00 O ATOM 0 H SER A 6 -5.165 4.145 4.988 1.00 1.00 H new ATOM 0 HA SER A 6 -7.036 5.905 6.118 1.00 1.00 H new ATOM 0 HB2 SER A 6 -5.018 4.549 7.862 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.763 4.608 8.012 1.00 1.00 H new ATOM 0 HG SER A 6 -6.006 2.508 7.381 1.00 1.00 H new ATOM 72 N LYS A 7 -5.341 7.141 8.006 1.00 1.00 N ATOM 73 CA LYS A 7 -4.625 8.274 8.585 1.00 1.00 C ATOM 74 C LYS A 7 -3.120 8.145 8.361 1.00 1.00 C ATOM 75 O LYS A 7 -2.398 9.142 8.352 1.00 1.00 O ATOM 76 CB LYS A 7 -4.922 8.379 10.082 1.00 1.00 C ATOM 77 CG LYS A 7 -4.420 7.191 10.887 1.00 1.00 C ATOM 78 CD LYS A 7 -5.452 6.728 11.903 1.00 1.00 C ATOM 79 CE LYS A 7 -6.234 5.528 11.395 1.00 1.00 C ATOM 80 NZ LYS A 7 -7.667 5.588 11.798 1.00 1.00 N ATOM 0 H LYS A 7 -5.950 6.649 8.660 1.00 1.00 H new ATOM 0 HA LYS A 7 -4.969 9.180 8.087 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.466 9.290 10.471 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.998 8.475 10.224 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -4.178 6.370 10.213 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -3.498 7.463 11.401 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -4.954 6.470 12.837 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.139 7.545 12.123 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -6.164 5.483 10.308 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -5.786 4.613 11.782 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -8.166 4.752 11.432 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -7.735 5.606 12.836 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -8.102 6.449 11.408 1.00 1.00 H new ATOM 94 N ASP A 8 -2.653 6.913 8.181 1.00 1.00 N ATOM 95 CA ASP A 8 -1.235 6.659 7.959 1.00 1.00 C ATOM 96 C ASP A 8 -1.007 5.236 7.459 1.00 1.00 C ATOM 97 O ASP A 8 -0.274 4.458 8.069 1.00 1.00 O ATOM 98 CB ASP A 8 -0.449 6.891 9.248 1.00 1.00 C ATOM 99 CG ASP A 8 0.875 7.586 9.003 1.00 1.00 C ATOM 100 OD1 ASP A 8 0.884 8.831 8.912 1.00 1.00 O ATOM 101 OD2 ASP A 8 1.904 6.885 8.904 1.00 1.00 O ATOM 0 H ASP A 8 -3.236 6.076 8.185 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.882 7.352 7.195 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -1.049 7.490 9.933 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -0.268 5.934 9.737 1.00 1.00 H new ATOM 106 N CYS A 9 -1.645 4.904 6.346 1.00 1.00 N ATOM 107 CA CYS A 9 -1.520 3.575 5.757 1.00 1.00 C ATOM 108 C CYS A 9 -0.663 3.609 4.505 1.00 1.00 C ATOM 109 O CYS A 9 0.445 3.074 4.477 1.00 1.00 O ATOM 110 CB CYS A 9 -2.890 3.013 5.422 1.00 1.00 C ATOM 111 SG CYS A 9 -2.998 1.195 5.491 1.00 1.00 S ATOM 0 H CYS A 9 -2.256 5.537 5.830 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.036 2.931 6.491 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.620 3.434 6.113 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -3.170 3.343 4.422 1.00 1.00 H new ATOM 116 N TYR A 10 -1.185 4.246 3.472 1.00 1.00 N ATOM 117 CA TYR A 10 -0.477 4.364 2.207 1.00 1.00 C ATOM 118 C TYR A 10 0.963 4.829 2.422 1.00 1.00 C ATOM 119 O TYR A 10 1.838 4.557 1.608 1.00 1.00 O ATOM 120 CB TYR A 10 -1.206 5.360 1.300 1.00 1.00 C ATOM 121 CG TYR A 10 -1.623 4.792 -0.037 1.00 1.00 C ATOM 122 CD1 TYR A 10 -0.689 4.558 -1.039 1.00 1.00 C ATOM 123 CD2 TYR A 10 -2.955 4.501 -0.302 1.00 1.00 C ATOM 124 CE1 TYR A 10 -1.071 4.048 -2.264 1.00 1.00 C ATOM 125 CE2 TYR A 10 -3.346 3.992 -1.526 1.00 1.00 C ATOM 126 CZ TYR A 10 -2.400 3.768 -2.503 1.00 1.00 C ATOM 127 OH TYR A 10 -2.784 3.265 -3.725 1.00 1.00 O ATOM 0 H TYR A 10 -2.102 4.692 3.484 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.454 3.381 1.736 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.092 5.725 1.819 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.559 6.220 1.130 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.352 4.779 -0.857 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -3.698 4.676 0.462 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.332 3.869 -3.031 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -4.386 3.771 -1.716 1.00 1.00 H new ATOM 0 HH TYR A 10 -3.753 3.122 -3.730 1.00 1.00 H new ATOM 137 N ALA A 11 1.192 5.549 3.517 1.00 1.00 N ATOM 138 CA ALA A 11 2.520 6.079 3.823 1.00 1.00 C ATOM 139 C ALA A 11 3.518 4.997 4.236 1.00 1.00 C ATOM 140 O ALA A 11 4.488 4.733 3.520 1.00 1.00 O ATOM 141 CB ALA A 11 2.424 7.153 4.897 1.00 1.00 C ATOM 0 H ALA A 11 0.477 5.779 4.207 1.00 1.00 H new ATOM 0 HA ALA A 11 2.903 6.517 2.901 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.420 7.539 5.115 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.789 7.965 4.543 1.00 1.00 H new ATOM 0 HB3 ALA A 11 1.994 6.725 5.803 1.00 1.00 H new ATOM 147 N PRO A 12 3.312 4.364 5.406 1.00 1.00 N ATOM 148 CA PRO A 12 4.209 3.325 5.918 1.00 1.00 C ATOM 149 C PRO A 12 4.604 2.319 4.850 1.00 1.00 C ATOM 150 O PRO A 12 5.684 1.731 4.906 1.00 1.00 O ATOM 151 CB PRO A 12 3.393 2.642 7.027 1.00 1.00 C ATOM 152 CG PRO A 12 2.031 3.257 6.971 1.00 1.00 C ATOM 153 CD PRO A 12 2.202 4.603 6.330 1.00 1.00 C ATOM 0 HA PRO A 12 5.150 3.748 6.270 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.342 1.565 6.868 1.00 1.00 H new ATOM 0 HB3 PRO A 12 3.853 2.798 8.003 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.347 2.635 6.393 1.00 1.00 H new ATOM 0 HG3 PRO A 12 1.607 3.353 7.970 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.300 4.924 5.809 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.440 5.376 7.061 1.00 1.00 H new ATOM 161 N CYS A 13 3.724 2.120 3.880 1.00 1.00 N ATOM 162 CA CYS A 13 3.990 1.175 2.807 1.00 1.00 C ATOM 163 C CYS A 13 4.569 1.855 1.576 1.00 1.00 C ATOM 164 O CYS A 13 5.559 1.389 1.019 1.00 1.00 O ATOM 165 CB CYS A 13 2.731 0.421 2.430 1.00 1.00 C ATOM 166 SG CYS A 13 2.918 -1.392 2.481 1.00 1.00 S ATOM 0 H CYS A 13 2.825 2.597 3.814 1.00 1.00 H new ATOM 0 HA CYS A 13 4.733 0.472 3.183 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.927 0.713 3.106 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.427 0.718 1.426 1.00 1.00 H new ATOM 171 N ARG A 14 3.949 2.951 1.141 1.00 1.00 N ATOM 172 CA ARG A 14 4.421 3.663 -0.044 1.00 1.00 C ATOM 173 C ARG A 14 5.926 3.848 0.003 1.00 1.00 C ATOM 174 O ARG A 14 6.594 3.853 -1.030 1.00 1.00 O ATOM 175 CB ARG A 14 3.721 5.019 -0.189 1.00 1.00 C ATOM 176 CG ARG A 14 4.277 5.880 -1.313 1.00 1.00 C ATOM 177 CD ARG A 14 3.663 7.270 -1.306 1.00 1.00 C ATOM 178 NE ARG A 14 3.790 7.931 -2.602 1.00 1.00 N ATOM 179 CZ ARG A 14 3.412 9.186 -2.834 1.00 1.00 C ATOM 180 NH1 ARG A 14 2.885 9.920 -1.861 1.00 1.00 N ATOM 181 NH2 ARG A 14 3.561 9.711 -4.043 1.00 1.00 N ATOM 0 H ARG A 14 3.128 3.361 1.586 1.00 1.00 H new ATOM 0 HA ARG A 14 4.173 3.058 -0.916 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.658 4.852 -0.364 1.00 1.00 H new ATOM 0 HB3 ARG A 14 3.808 5.564 0.751 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.359 5.959 -1.211 1.00 1.00 H new ATOM 0 HG3 ARG A 14 4.081 5.400 -2.272 1.00 1.00 H new ATOM 0 HD2 ARG A 14 2.609 7.199 -1.037 1.00 1.00 H new ATOM 0 HD3 ARG A 14 4.147 7.876 -0.541 1.00 1.00 H new ATOM 0 HE ARG A 14 4.192 7.400 -3.375 1.00 1.00 H new ATOM 0 HH11 ARG A 14 2.768 9.523 -0.929 1.00 1.00 H new ATOM 0 HH12 ARG A 14 2.598 10.881 -2.046 1.00 1.00 H new ATOM 0 HH21 ARG A 14 3.965 9.153 -4.795 1.00 1.00 H new ATOM 0 HH22 ARG A 14 3.271 10.673 -4.221 1.00 1.00 H new ATOM 195 N LYS A 15 6.460 3.973 1.207 1.00 1.00 N ATOM 196 CA LYS A 15 7.895 4.123 1.373 1.00 1.00 C ATOM 197 C LYS A 15 8.595 2.881 0.835 1.00 1.00 C ATOM 198 O LYS A 15 9.514 2.969 0.020 1.00 1.00 O ATOM 199 CB LYS A 15 8.247 4.337 2.847 1.00 1.00 C ATOM 200 CG LYS A 15 8.724 5.746 3.160 1.00 1.00 C ATOM 201 CD LYS A 15 7.586 6.751 3.076 1.00 1.00 C ATOM 202 CE LYS A 15 8.106 8.169 2.913 1.00 1.00 C ATOM 203 NZ LYS A 15 7.276 9.155 3.659 1.00 1.00 N ATOM 0 H LYS A 15 5.926 3.974 2.076 1.00 1.00 H new ATOM 0 HA LYS A 15 8.231 4.998 0.816 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.371 4.115 3.457 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.023 3.627 3.133 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.159 5.770 4.159 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.512 6.028 2.462 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.939 6.501 2.235 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.976 6.687 3.977 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.136 8.221 3.266 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.118 8.432 1.855 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.664 10.110 3.522 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.299 9.124 3.305 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.285 8.920 4.672 1.00 1.00 H new ATOM 217 N GLN A 16 8.136 1.720 1.295 1.00 1.00 N ATOM 218 CA GLN A 16 8.690 0.444 0.866 1.00 1.00 C ATOM 219 C GLN A 16 8.317 0.120 -0.582 1.00 1.00 C ATOM 220 O GLN A 16 9.188 -0.143 -1.411 1.00 1.00 O ATOM 221 CB GLN A 16 8.207 -0.677 1.789 1.00 1.00 C ATOM 222 CG GLN A 16 9.081 -0.875 3.016 1.00 1.00 C ATOM 223 CD GLN A 16 10.517 -1.208 2.661 1.00 1.00 C ATOM 224 OE1 GLN A 16 11.450 -0.538 3.104 1.00 1.00 O ATOM 225 NE2 GLN A 16 10.702 -2.249 1.858 1.00 1.00 N ATOM 0 H GLN A 16 7.376 1.640 1.970 1.00 1.00 H new ATOM 0 HA GLN A 16 9.776 0.522 0.922 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.189 -0.458 2.110 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.170 -1.609 1.226 1.00 1.00 H new ATOM 0 HG2 GLN A 16 9.061 0.031 3.622 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.666 -1.677 3.627 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.900 -2.777 1.514 1.00 1.00 H new ATOM 0 HE22 GLN A 16 11.646 -2.521 1.585 1.00 1.00 H new ATOM 234 N THR A 17 7.015 0.118 -0.874 1.00 1.00 N ATOM 235 CA THR A 17 6.529 -0.199 -2.214 1.00 1.00 C ATOM 236 C THR A 17 6.851 0.903 -3.218 1.00 1.00 C ATOM 237 O THR A 17 6.690 0.712 -4.423 1.00 1.00 O ATOM 238 CB THR A 17 5.020 -0.449 -2.183 1.00 1.00 C ATOM 239 OG1 THR A 17 4.495 -0.518 -3.497 1.00 1.00 O ATOM 240 CG2 THR A 17 4.253 0.619 -1.439 1.00 1.00 C ATOM 0 H THR A 17 6.280 0.332 -0.200 1.00 1.00 H new ATOM 0 HA THR A 17 7.044 -1.103 -2.540 1.00 1.00 H new ATOM 0 HB THR A 17 4.895 -1.396 -1.658 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.529 -0.679 -3.455 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.189 0.381 -1.455 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.600 0.663 -0.407 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.416 1.584 -1.918 1.00 1.00 H new ATOM 248 N GLY A 18 7.295 2.055 -2.730 1.00 1.00 N ATOM 249 CA GLY A 18 7.611 3.145 -3.627 1.00 1.00 C ATOM 250 C GLY A 18 6.387 3.670 -4.335 1.00 1.00 C ATOM 251 O GLY A 18 5.598 4.421 -3.763 1.00 1.00 O ATOM 0 H GLY A 18 7.440 2.251 -1.740 1.00 1.00 H new ATOM 0 HA2 GLY A 18 8.078 3.953 -3.064 1.00 1.00 H new ATOM 0 HA3 GLY A 18 8.339 2.808 -4.365 1.00 1.00 H new ATOM 255 N CYS A 19 6.258 3.267 -5.586 1.00 1.00 N ATOM 256 CA CYS A 19 5.152 3.660 -6.454 1.00 1.00 C ATOM 257 C CYS A 19 3.909 4.113 -5.678 1.00 1.00 C ATOM 258 O CYS A 19 3.554 3.518 -4.659 1.00 1.00 O ATOM 259 CB CYS A 19 4.792 2.524 -7.381 1.00 1.00 C ATOM 260 SG CYS A 19 4.639 0.898 -6.572 1.00 1.00 S ATOM 0 H CYS A 19 6.928 2.646 -6.040 1.00 1.00 H new ATOM 0 HA CYS A 19 5.497 4.519 -7.030 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.848 2.760 -7.873 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.550 2.456 -8.161 1.00 1.00 H new ATOM 265 N PRO A 20 3.234 5.181 -6.146 1.00 1.00 N ATOM 266 CA PRO A 20 2.035 5.720 -5.485 1.00 1.00 C ATOM 267 C PRO A 20 0.836 4.769 -5.508 1.00 1.00 C ATOM 268 O PRO A 20 -0.198 5.062 -4.909 1.00 1.00 O ATOM 269 CB PRO A 20 1.710 6.989 -6.288 1.00 1.00 C ATOM 270 CG PRO A 20 2.937 7.284 -7.083 1.00 1.00 C ATOM 271 CD PRO A 20 3.587 5.958 -7.344 1.00 1.00 C ATOM 0 HA PRO A 20 2.228 5.894 -4.426 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.850 6.832 -6.938 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.462 7.819 -5.626 1.00 1.00 H new ATOM 0 HG2 PRO A 20 2.686 7.786 -8.017 1.00 1.00 H new ATOM 0 HG3 PRO A 20 3.607 7.946 -6.535 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.207 5.493 -8.254 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.667 6.053 -7.461 1.00 1.00 H new ATOM 279 N TYR A 21 0.963 3.642 -6.203 1.00 1.00 N ATOM 280 CA TYR A 21 -0.115 2.687 -6.298 1.00 1.00 C ATOM 281 C TYR A 21 -0.359 1.987 -4.963 1.00 1.00 C ATOM 282 O TYR A 21 0.470 2.044 -4.055 1.00 1.00 O ATOM 283 CB TYR A 21 0.204 1.653 -7.375 1.00 1.00 C ATOM 284 CG TYR A 21 1.146 2.131 -8.464 1.00 1.00 C ATOM 285 CD1 TYR A 21 1.015 3.399 -9.017 1.00 1.00 C ATOM 286 CD2 TYR A 21 2.159 1.309 -8.941 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.868 3.834 -10.014 1.00 1.00 C ATOM 288 CE2 TYR A 21 3.016 1.737 -9.937 1.00 1.00 C ATOM 289 CZ TYR A 21 2.867 3.000 -10.470 1.00 1.00 C ATOM 290 OH TYR A 21 3.718 3.430 -11.462 1.00 1.00 O ATOM 0 H TYR A 21 1.809 3.375 -6.707 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.023 3.228 -6.566 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.640 0.776 -6.897 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.729 1.333 -7.838 1.00 1.00 H new ATOM 0 HD1 TYR A 21 0.234 4.055 -8.662 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.279 0.319 -8.527 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.753 4.822 -10.434 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.799 1.085 -10.296 1.00 1.00 H new ATOM 0 HH TYR A 21 4.365 2.723 -11.667 1.00 1.00 H new ATOM 300 N GLY A 22 -1.510 1.326 -4.857 1.00 1.00 N ATOM 301 CA GLY A 22 -1.862 0.620 -3.636 1.00 1.00 C ATOM 302 C GLY A 22 -3.045 -0.309 -3.829 1.00 1.00 C ATOM 303 O GLY A 22 -3.901 -0.058 -4.677 1.00 1.00 O ATOM 0 H GLY A 22 -2.208 1.267 -5.599 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.003 0.044 -3.291 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.095 1.344 -2.855 1.00 1.00 H new ATOM 307 N LYS A 23 -3.111 -1.375 -3.033 1.00 1.00 N ATOM 308 CA LYS A 23 -4.218 -2.315 -3.130 1.00 1.00 C ATOM 309 C LYS A 23 -5.304 -1.962 -2.116 1.00 1.00 C ATOM 310 O LYS A 23 -6.239 -2.731 -1.896 1.00 1.00 O ATOM 311 CB LYS A 23 -3.731 -3.750 -2.910 1.00 1.00 C ATOM 312 CG LYS A 23 -4.328 -4.751 -3.886 1.00 1.00 C ATOM 313 CD LYS A 23 -4.422 -6.139 -3.272 1.00 1.00 C ATOM 314 CE LYS A 23 -3.097 -6.878 -3.359 1.00 1.00 C ATOM 315 NZ LYS A 23 -2.301 -6.740 -2.108 1.00 1.00 N ATOM 0 H LYS A 23 -2.417 -1.605 -2.322 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.640 -2.246 -4.133 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.645 -3.774 -2.997 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.976 -4.056 -1.893 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.321 -4.418 -4.189 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.716 -4.791 -4.787 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.726 -6.056 -2.228 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.194 -6.713 -3.784 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.282 -7.934 -3.557 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.521 -6.493 -4.200 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -1.405 -7.258 -2.208 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -2.102 -5.734 -1.932 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.840 -7.131 -1.309 1.00 1.00 H new ATOM 329 N CYS A 24 -5.167 -0.787 -1.500 1.00 1.00 N ATOM 330 CA CYS A 24 -6.123 -0.315 -0.507 1.00 1.00 C ATOM 331 C CYS A 24 -7.540 -0.301 -1.077 1.00 1.00 C ATOM 332 O CYS A 24 -7.777 0.190 -2.180 1.00 1.00 O ATOM 333 CB CYS A 24 -5.704 1.080 -0.011 1.00 1.00 C ATOM 334 SG CYS A 24 -7.079 2.232 0.342 1.00 1.00 S ATOM 0 H CYS A 24 -4.396 -0.143 -1.676 1.00 1.00 H new ATOM 0 HA CYS A 24 -6.124 -1.000 0.341 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.110 0.962 0.895 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -5.055 1.534 -0.760 1.00 1.00 H new ATOM 339 N MET A 25 -8.474 -0.845 -0.306 1.00 1.00 N ATOM 340 CA MET A 25 -9.874 -0.906 -0.707 1.00 1.00 C ATOM 341 C MET A 25 -10.755 -0.932 0.523 1.00 1.00 C ATOM 342 O MET A 25 -10.379 -1.477 1.568 1.00 1.00 O ATOM 343 CB MET A 25 -10.133 -2.142 -1.571 1.00 1.00 C ATOM 344 CG MET A 25 -9.996 -1.882 -3.063 1.00 1.00 C ATOM 345 SD MET A 25 -9.271 -3.277 -3.946 1.00 1.00 S ATOM 346 CE MET A 25 -10.187 -4.642 -3.234 1.00 1.00 C ATOM 0 H MET A 25 -8.284 -1.254 0.609 1.00 1.00 H new ATOM 0 HA MET A 25 -10.110 -0.021 -1.298 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.436 -2.929 -1.282 1.00 1.00 H new ATOM 0 HB3 MET A 25 -11.137 -2.514 -1.366 1.00 1.00 H new ATOM 0 HG2 MET A 25 -10.978 -1.663 -3.482 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.378 -0.997 -3.219 1.00 1.00 H new ATOM 0 HE1 MET A 25 -10.262 -5.449 -3.963 1.00 1.00 H new ATOM 0 HE2 MET A 25 -9.670 -5.002 -2.345 1.00 1.00 H new ATOM 0 HE3 MET A 25 -11.187 -4.306 -2.961 1.00 1.00 H new ATOM 356 N ASN A 26 -11.927 -0.325 0.430 1.00 1.00 N ATOM 357 CA ASN A 26 -12.796 -0.307 1.588 1.00 1.00 C ATOM 358 C ASN A 26 -12.055 0.293 2.741 1.00 1.00 C ATOM 359 O ASN A 26 -10.950 0.819 2.608 1.00 1.00 O ATOM 360 CB ASN A 26 -13.232 -1.738 1.931 1.00 1.00 C ATOM 361 CG ASN A 26 -13.661 -2.524 0.705 1.00 1.00 C ATOM 362 OD1 ASN A 26 -12.828 -3.076 -0.014 1.00 1.00 O ATOM 363 ND2 ASN A 26 -14.965 -2.576 0.461 1.00 1.00 N ATOM 0 H ASN A 26 -12.286 0.144 -0.402 1.00 1.00 H new ATOM 0 HA ASN A 26 -13.684 0.288 1.375 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -12.409 -2.257 2.422 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -14.057 -1.702 2.643 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -15.312 -3.089 -0.350 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -15.620 -2.103 1.084 1.00 1.00 H new ATOM 370 N ARG A 27 -12.665 0.161 3.863 1.00 1.00 N ATOM 371 CA ARG A 27 -12.089 0.633 5.106 1.00 1.00 C ATOM 372 C ARG A 27 -10.919 -0.256 5.479 1.00 1.00 C ATOM 373 O ARG A 27 -10.374 -0.187 6.580 1.00 1.00 O ATOM 374 CB ARG A 27 -13.132 0.668 6.224 1.00 1.00 C ATOM 375 CG ARG A 27 -13.574 2.075 6.596 1.00 1.00 C ATOM 376 CD ARG A 27 -13.556 2.288 8.100 1.00 1.00 C ATOM 377 NE ARG A 27 -14.472 3.348 8.514 1.00 1.00 N ATOM 378 CZ ARG A 27 -14.414 3.958 9.696 1.00 1.00 C ATOM 379 NH1 ARG A 27 -13.487 3.617 10.583 1.00 1.00 N ATOM 380 NH2 ARG A 27 -15.286 4.913 9.992 1.00 1.00 N ATOM 0 H ARG A 27 -13.581 -0.276 3.964 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.735 1.655 4.969 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.004 0.091 5.915 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -12.723 0.178 7.108 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -12.918 2.802 6.117 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -14.579 2.254 6.215 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -13.827 1.359 8.601 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -12.544 2.538 8.419 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.198 3.638 7.859 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -12.814 2.884 10.361 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -13.448 4.088 11.487 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -16.000 5.179 9.314 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -15.242 5.381 10.897 1.00 1.00 H new ATOM 394 N LYS A 28 -10.547 -1.084 4.519 1.00 1.00 N ATOM 395 CA LYS A 28 -9.431 -2.014 4.675 1.00 1.00 C ATOM 396 C LYS A 28 -8.324 -1.714 3.665 1.00 1.00 C ATOM 397 O LYS A 28 -8.340 -2.207 2.537 1.00 1.00 O ATOM 398 CB LYS A 28 -9.912 -3.457 4.513 1.00 1.00 C ATOM 399 CG LYS A 28 -9.178 -4.447 5.402 1.00 1.00 C ATOM 400 CD LYS A 28 -7.881 -4.916 4.761 1.00 1.00 C ATOM 401 CE LYS A 28 -7.484 -6.298 5.256 1.00 1.00 C ATOM 402 NZ LYS A 28 -8.403 -7.355 4.750 1.00 1.00 N ATOM 0 H LYS A 28 -11.006 -1.135 3.609 1.00 1.00 H new ATOM 0 HA LYS A 28 -9.024 -1.887 5.678 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.978 -3.503 4.736 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -9.790 -3.757 3.472 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -8.962 -3.983 6.365 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -9.819 -5.306 5.599 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -7.996 -4.935 3.677 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -7.085 -4.205 4.985 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -6.466 -6.519 4.937 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -7.485 -6.307 6.346 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -7.928 -8.279 4.796 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -9.262 -7.378 5.336 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -8.662 -7.147 3.764 1.00 1.00 H new ATOM 416 N CYS A 29 -7.366 -0.895 4.082 1.00 1.00 N ATOM 417 CA CYS A 29 -6.254 -0.516 3.227 1.00 1.00 C ATOM 418 C CYS A 29 -5.317 -1.694 2.988 1.00 1.00 C ATOM 419 O CYS A 29 -5.357 -2.695 3.702 1.00 1.00 O ATOM 420 CB CYS A 29 -5.510 0.668 3.856 1.00 1.00 C ATOM 421 SG CYS A 29 -3.693 0.682 3.651 1.00 1.00 S ATOM 0 H CYS A 29 -7.340 -0.480 5.013 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.641 -0.214 2.254 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.910 1.589 3.431 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -5.734 0.686 4.922 1.00 1.00 H new ATOM 426 N LYS A 30 -4.466 -1.552 1.980 1.00 1.00 N ATOM 427 CA LYS A 30 -3.502 -2.589 1.637 1.00 1.00 C ATOM 428 C LYS A 30 -2.653 -2.176 0.437 1.00 1.00 C ATOM 429 O LYS A 30 -3.004 -2.445 -0.706 1.00 1.00 O ATOM 430 CB LYS A 30 -4.206 -3.919 1.350 1.00 1.00 C ATOM 431 CG LYS A 30 -5.469 -3.779 0.515 1.00 1.00 C ATOM 432 CD LYS A 30 -6.705 -4.201 1.292 1.00 1.00 C ATOM 433 CE LYS A 30 -7.031 -5.668 1.066 1.00 1.00 C ATOM 434 NZ LYS A 30 -7.543 -5.919 -0.310 1.00 1.00 N ATOM 0 H LYS A 30 -4.424 -0.725 1.384 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.844 -2.722 2.496 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.512 -4.582 0.833 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.459 -4.397 2.296 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.578 -2.744 0.191 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.380 -4.387 -0.385 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -6.546 -4.022 2.355 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.554 -3.588 0.989 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.137 -6.269 1.236 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.775 -5.991 1.794 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.061 -6.821 -0.329 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.181 -5.147 -0.589 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -6.744 -5.965 -0.975 1.00 1.00 H new ATOM 448 N CYS A 31 -1.530 -1.525 0.728 1.00 1.00 N ATOM 449 CA CYS A 31 -0.576 -1.058 -0.288 1.00 1.00 C ATOM 450 C CYS A 31 -0.435 -2.022 -1.454 1.00 1.00 C ATOM 451 O CYS A 31 -0.923 -3.149 -1.432 1.00 1.00 O ATOM 452 CB CYS A 31 0.791 -0.839 0.364 1.00 1.00 C ATOM 453 SG CYS A 31 1.232 -2.104 1.602 1.00 1.00 S ATOM 0 H CYS A 31 -1.249 -1.302 1.683 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.965 -0.124 -0.692 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.555 -0.824 -0.413 1.00 1.00 H new ATOM 0 HB3 CYS A 31 0.802 0.141 0.841 1.00 1.00 H new ATOM 458 N ASN A 32 0.217 -1.530 -2.485 1.00 1.00 N ATOM 459 CA ASN A 32 0.443 -2.285 -3.703 1.00 1.00 C ATOM 460 C ASN A 32 1.693 -3.147 -3.601 1.00 1.00 C ATOM 461 O ASN A 32 2.401 -3.129 -2.594 1.00 1.00 O ATOM 462 CB ASN A 32 0.599 -1.318 -4.858 1.00 1.00 C ATOM 463 CG ASN A 32 0.161 -1.902 -6.187 1.00 1.00 C ATOM 464 OD1 ASN A 32 0.971 -2.076 -7.098 1.00 1.00 O ATOM 465 ND2 ASN A 32 -1.126 -2.206 -6.306 1.00 1.00 N ATOM 0 H ASN A 32 0.609 -0.588 -2.504 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.411 -2.943 -3.863 1.00 1.00 H new ATOM 0 HB2 ASN A 32 0.016 -0.420 -4.653 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.643 -1.012 -4.929 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.478 -2.600 -7.178 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -1.762 -2.045 -5.525 1.00 1.00 H new ATOM 472 N ARG A 33 1.960 -3.882 -4.668 1.00 1.00 N ATOM 473 CA ARG A 33 3.132 -4.746 -4.741 1.00 1.00 C ATOM 474 C ARG A 33 4.047 -4.284 -5.866 1.00 1.00 C ATOM 475 O ARG A 33 3.920 -4.725 -7.009 1.00 1.00 O ATOM 476 CB ARG A 33 2.717 -6.202 -4.958 1.00 1.00 C ATOM 477 CG ARG A 33 3.861 -7.190 -4.802 1.00 1.00 C ATOM 478 CD ARG A 33 4.375 -7.226 -3.371 1.00 1.00 C ATOM 479 NE ARG A 33 4.796 -8.568 -2.974 1.00 1.00 N ATOM 480 CZ ARG A 33 5.909 -9.155 -3.408 1.00 1.00 C ATOM 481 NH1 ARG A 33 6.714 -8.522 -4.253 1.00 1.00 N ATOM 482 NH2 ARG A 33 6.218 -10.377 -2.998 1.00 1.00 N ATOM 0 H ARG A 33 1.376 -3.899 -5.504 1.00 1.00 H new ATOM 0 HA ARG A 33 3.671 -4.683 -3.796 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.929 -6.456 -4.249 1.00 1.00 H new ATOM 0 HB3 ARG A 33 2.292 -6.305 -5.957 1.00 1.00 H new ATOM 0 HG2 ARG A 33 3.526 -8.185 -5.095 1.00 1.00 H new ATOM 0 HG3 ARG A 33 4.674 -6.916 -5.475 1.00 1.00 H new ATOM 0 HD2 ARG A 33 5.214 -6.538 -3.270 1.00 1.00 H new ATOM 0 HD3 ARG A 33 3.593 -6.877 -2.696 1.00 1.00 H new ATOM 0 HE ARG A 33 4.202 -9.085 -2.326 1.00 1.00 H new ATOM 0 HH11 ARG A 33 6.481 -7.582 -4.572 1.00 1.00 H new ATOM 0 HH12 ARG A 33 7.566 -8.976 -4.583 1.00 1.00 H new ATOM 0 HH21 ARG A 33 5.603 -10.868 -2.350 1.00 1.00 H new ATOM 0 HH22 ARG A 33 7.071 -10.826 -3.331 1.00 1.00 H new ATOM 496 N CYS A 34 4.954 -3.378 -5.532 1.00 1.00 N ATOM 497 CA CYS A 34 5.886 -2.827 -6.499 1.00 1.00 C ATOM 498 C CYS A 34 7.046 -3.782 -6.762 1.00 1.00 C ATOM 499 O CYS A 34 7.713 -4.186 -5.787 1.00 1.00 O ATOM 500 CB CYS A 34 6.399 -1.495 -5.991 1.00 1.00 C ATOM 501 SG CYS A 34 6.280 -0.129 -7.191 1.00 1.00 S ATOM 502 OXT CYS A 34 7.278 -4.118 -7.943 1.00 1.00 O ATOM 0 H CYS A 34 5.063 -3.007 -4.588 1.00 1.00 H new ATOM 0 HA CYS A 34 5.364 -2.683 -7.445 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.841 -1.224 -5.095 1.00 1.00 H new ATOM 0 HB3 CYS A 34 7.441 -1.611 -5.695 1.00 1.00 H new