USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 225 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 6 SER OG : rot -81:sc= 0.78 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -155:sc= -0.281 (180deg=-1.37!) USER MOD Set 1.3: A 10 TYR OH : rot 180:sc= 0.0212 USER MOD Set 1.4: A 21 ASN : amide:sc=-0.00389 X(o=0.52,f=0.85) USER MOD Single : A 2 SER OG : rot 32:sc= 0.534 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -2.27 K(o=-2.3,f=-5!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -143:sc= -2.74 (180deg=-4.53!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0795 F(o=-1.4,f=-0.079) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= -4.61! (180deg=-6.19!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 4.077 -1.354 -2.944 1.00 1.00 N ATOM 20 CA SER A 2 4.821 -2.643 -3.121 1.00 1.00 C ATOM 21 C SER A 2 6.325 -2.515 -2.894 1.00 1.00 C ATOM 22 O SER A 2 6.979 -1.721 -3.544 1.00 1.00 O ATOM 23 CB SER A 2 4.541 -3.162 -4.545 1.00 1.00 C ATOM 24 OG SER A 2 4.907 -2.089 -5.403 1.00 1.00 O ATOM 0 HA SER A 2 4.467 -3.343 -2.364 1.00 1.00 H new ATOM 0 HB2 SER A 2 5.124 -4.057 -4.761 1.00 1.00 H new ATOM 0 HB3 SER A 2 3.491 -3.427 -4.670 1.00 1.00 H new ATOM 0 HG SER A 2 5.643 -1.583 -4.999 1.00 1.00 H new ATOM 30 N CYS A 3 6.819 -3.306 -1.971 1.00 1.00 N ATOM 31 CA CYS A 3 8.288 -3.260 -1.669 1.00 1.00 C ATOM 32 C CYS A 3 8.883 -4.657 -1.848 1.00 1.00 C ATOM 33 O CYS A 3 8.184 -5.563 -2.265 1.00 1.00 O ATOM 34 CB CYS A 3 8.452 -2.762 -0.235 1.00 1.00 C ATOM 35 SG CYS A 3 7.542 -3.730 0.965 1.00 1.00 S ATOM 0 H CYS A 3 6.279 -3.973 -1.420 1.00 1.00 H new ATOM 0 HA CYS A 3 8.814 -2.586 -2.346 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.510 -2.774 0.027 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.122 -1.725 -0.179 1.00 1.00 H new ATOM 40 N THR A 4 10.146 -4.804 -1.533 1.00 1.00 N ATOM 41 CA THR A 4 10.809 -6.139 -1.680 1.00 1.00 C ATOM 42 C THR A 4 11.288 -6.659 -0.323 1.00 1.00 C ATOM 43 O THR A 4 11.075 -7.811 0.000 1.00 1.00 O ATOM 44 CB THR A 4 12.000 -5.981 -2.649 1.00 1.00 C ATOM 45 OG1 THR A 4 11.442 -5.464 -3.852 1.00 1.00 O ATOM 46 CG2 THR A 4 12.580 -7.345 -3.061 1.00 1.00 C ATOM 0 H THR A 4 10.747 -4.059 -1.181 1.00 1.00 H new ATOM 0 HA THR A 4 10.097 -6.864 -2.076 1.00 1.00 H new ATOM 0 HB THR A 4 12.768 -5.370 -2.175 1.00 1.00 H new ATOM 0 HG1 THR A 4 12.153 -5.338 -4.515 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.416 -7.194 -3.743 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.926 -7.876 -2.174 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.809 -7.933 -3.558 1.00 1.00 H new ATOM 54 N GLY A 5 11.923 -5.788 0.401 1.00 1.00 N ATOM 55 CA GLY A 5 12.449 -6.156 1.752 1.00 1.00 C ATOM 56 C GLY A 5 12.421 -4.969 2.714 1.00 1.00 C ATOM 57 O GLY A 5 11.953 -3.897 2.383 1.00 1.00 O ATOM 0 H GLY A 5 12.105 -4.825 0.117 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.855 -6.972 2.164 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.471 -6.523 1.657 1.00 1.00 H new ATOM 61 N SER A 6 12.930 -5.214 3.895 1.00 1.00 N ATOM 62 CA SER A 6 12.993 -4.159 4.956 1.00 1.00 C ATOM 63 C SER A 6 13.721 -2.935 4.362 1.00 1.00 C ATOM 64 O SER A 6 13.283 -1.809 4.486 1.00 1.00 O ATOM 65 CB SER A 6 13.759 -4.736 6.154 1.00 1.00 C ATOM 66 OG SER A 6 13.889 -3.653 7.064 1.00 1.00 O ATOM 0 H SER A 6 13.312 -6.117 4.175 1.00 1.00 H new ATOM 0 HA SER A 6 12.002 -3.852 5.290 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.218 -5.568 6.605 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.735 -5.117 5.852 1.00 1.00 H new ATOM 0 HG SER A 6 14.640 -3.085 6.791 1.00 1.00 H new ATOM 72 N LYS A 7 14.831 -3.246 3.737 1.00 1.00 N ATOM 73 CA LYS A 7 15.716 -2.236 3.072 1.00 1.00 C ATOM 74 C LYS A 7 14.911 -1.364 2.108 1.00 1.00 C ATOM 75 O LYS A 7 15.149 -0.182 1.966 1.00 1.00 O ATOM 76 CB LYS A 7 16.826 -2.986 2.313 1.00 1.00 C ATOM 77 CG LYS A 7 17.983 -3.475 3.237 1.00 1.00 C ATOM 78 CD LYS A 7 17.544 -4.373 4.434 1.00 1.00 C ATOM 79 CE LYS A 7 17.089 -3.516 5.639 1.00 1.00 C ATOM 80 NZ LYS A 7 16.963 -4.367 6.857 1.00 1.00 N ATOM 0 H LYS A 7 15.174 -4.203 3.658 1.00 1.00 H new ATOM 0 HA LYS A 7 16.155 -1.581 3.825 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.391 -3.845 1.802 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.236 -2.332 1.544 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.700 -4.030 2.632 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.505 -2.603 3.630 1.00 1.00 H new ATOM 0 HD2 LYS A 7 16.730 -5.027 4.122 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.372 -5.015 4.733 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.808 -2.716 5.818 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.133 -3.042 5.417 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.287 -3.931 7.516 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.623 -5.312 6.587 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.891 -4.452 7.319 1.00 1.00 H new ATOM 94 N ASP A 8 13.974 -2.006 1.467 1.00 1.00 N ATOM 95 CA ASP A 8 13.088 -1.316 0.490 1.00 1.00 C ATOM 96 C ASP A 8 12.168 -0.393 1.307 1.00 1.00 C ATOM 97 O ASP A 8 11.955 0.741 0.969 1.00 1.00 O ATOM 98 CB ASP A 8 12.274 -2.386 -0.239 1.00 1.00 C ATOM 99 CG ASP A 8 11.546 -1.828 -1.478 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.795 -0.882 -1.308 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.780 -2.394 -2.535 1.00 1.00 O ATOM 0 H ASP A 8 13.782 -3.001 1.583 1.00 1.00 H new ATOM 0 HA ASP A 8 13.642 -0.733 -0.246 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.936 -3.197 -0.544 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.543 -2.813 0.447 1.00 1.00 H new ATOM 106 N CYS A 9 11.659 -0.964 2.369 1.00 1.00 N ATOM 107 CA CYS A 9 10.733 -0.228 3.290 1.00 1.00 C ATOM 108 C CYS A 9 11.427 0.853 4.144 1.00 1.00 C ATOM 109 O CYS A 9 10.778 1.574 4.884 1.00 1.00 O ATOM 110 CB CYS A 9 10.052 -1.311 4.149 1.00 1.00 C ATOM 111 SG CYS A 9 8.601 -0.884 5.143 1.00 1.00 S ATOM 0 H CYS A 9 11.849 -1.928 2.644 1.00 1.00 H new ATOM 0 HA CYS A 9 10.007 0.344 2.713 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.762 -2.122 3.481 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.806 -1.711 4.827 1.00 1.00 H new ATOM 116 N TYR A 10 12.731 0.952 4.013 1.00 1.00 N ATOM 117 CA TYR A 10 13.526 1.971 4.769 1.00 1.00 C ATOM 118 C TYR A 10 13.291 3.404 4.276 1.00 1.00 C ATOM 119 O TYR A 10 13.337 4.330 5.060 1.00 1.00 O ATOM 120 CB TYR A 10 15.015 1.654 4.645 1.00 1.00 C ATOM 121 CG TYR A 10 15.503 0.636 5.707 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.642 -0.075 6.518 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.864 0.452 5.872 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.132 -0.951 7.459 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.350 -0.413 6.817 1.00 1.00 C ATOM 126 CZ TYR A 10 16.486 -1.128 7.618 1.00 1.00 C ATOM 127 OH TYR A 10 16.969 -2.008 8.568 1.00 1.00 O ATOM 0 H TYR A 10 13.287 0.356 3.400 1.00 1.00 H new ATOM 0 HA TYR A 10 13.194 1.918 5.806 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.216 1.258 3.650 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.588 2.576 4.743 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.575 0.057 6.413 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.554 0.999 5.246 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.445 -1.506 8.080 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.417 -0.535 6.935 1.00 1.00 H new ATOM 0 HH TYR A 10 17.949 -2.010 8.544 1.00 1.00 H new ATOM 137 N ALA A 11 13.055 3.557 2.996 1.00 1.00 N ATOM 138 CA ALA A 11 12.815 4.923 2.431 1.00 1.00 C ATOM 139 C ALA A 11 11.522 5.557 3.010 1.00 1.00 C ATOM 140 O ALA A 11 11.563 6.703 3.417 1.00 1.00 O ATOM 141 CB ALA A 11 12.722 4.809 0.895 1.00 1.00 C ATOM 0 H ALA A 11 13.018 2.796 2.318 1.00 1.00 H new ATOM 0 HA ALA A 11 13.643 5.575 2.708 1.00 1.00 H new ATOM 0 HB1 ALA A 11 12.547 5.796 0.467 1.00 1.00 H new ATOM 0 HB2 ALA A 11 13.655 4.404 0.503 1.00 1.00 H new ATOM 0 HB3 ALA A 11 11.898 4.147 0.629 1.00 1.00 H new ATOM 147 N PRO A 12 10.420 4.830 3.051 1.00 1.00 N ATOM 148 CA PRO A 12 9.142 5.338 3.609 1.00 1.00 C ATOM 149 C PRO A 12 9.374 5.342 5.116 1.00 1.00 C ATOM 150 O PRO A 12 9.068 6.323 5.755 1.00 1.00 O ATOM 151 CB PRO A 12 8.085 4.346 3.130 1.00 1.00 C ATOM 152 CG PRO A 12 8.866 3.033 3.151 1.00 1.00 C ATOM 153 CD PRO A 12 10.253 3.428 2.587 1.00 1.00 C ATOM 0 HA PRO A 12 8.819 6.335 3.308 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.219 4.319 3.791 1.00 1.00 H new ATOM 0 HB3 PRO A 12 7.717 4.588 2.133 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.944 2.628 4.160 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.386 2.271 2.538 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.042 2.781 2.969 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.281 3.357 1.500 1.00 1.00 H new ATOM 161 N CYS A 13 9.898 4.249 5.637 1.00 1.00 N ATOM 162 CA CYS A 13 10.179 4.172 7.131 1.00 1.00 C ATOM 163 C CYS A 13 10.766 5.491 7.657 1.00 1.00 C ATOM 164 O CYS A 13 10.301 6.110 8.595 1.00 1.00 O ATOM 165 CB CYS A 13 11.182 3.068 7.382 1.00 1.00 C ATOM 166 SG CYS A 13 12.201 3.038 8.878 1.00 1.00 S ATOM 0 H CYS A 13 10.143 3.413 5.107 1.00 1.00 H new ATOM 0 HA CYS A 13 9.239 3.976 7.648 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.631 2.128 7.355 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.865 3.062 6.533 1.00 1.00 H new ATOM 171 N ARG A 14 11.814 5.821 6.958 1.00 1.00 N ATOM 172 CA ARG A 14 12.604 7.058 7.215 1.00 1.00 C ATOM 173 C ARG A 14 11.707 8.281 7.019 1.00 1.00 C ATOM 174 O ARG A 14 11.504 9.042 7.947 1.00 1.00 O ATOM 175 CB ARG A 14 13.778 7.077 6.254 1.00 1.00 C ATOM 176 CG ARG A 14 14.641 8.272 6.428 1.00 1.00 C ATOM 177 CD ARG A 14 15.842 8.209 5.471 1.00 1.00 C ATOM 178 NE ARG A 14 16.656 9.444 5.676 1.00 1.00 N ATOM 179 CZ ARG A 14 16.833 10.281 4.688 1.00 1.00 C ATOM 180 NH1 ARG A 14 15.880 11.122 4.396 1.00 1.00 N ATOM 181 NH2 ARG A 14 17.957 10.245 4.027 1.00 1.00 N ATOM 0 H ARG A 14 12.170 5.259 6.185 1.00 1.00 H new ATOM 0 HA ARG A 14 12.980 7.078 8.238 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.376 6.178 6.400 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.405 7.049 5.230 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.063 9.177 6.238 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.992 8.328 7.459 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.441 7.320 5.668 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.503 8.142 4.437 1.00 1.00 H new ATOM 0 HE ARG A 14 17.074 9.634 6.587 1.00 1.00 H new ATOM 0 HH11 ARG A 14 15.014 11.119 4.935 1.00 1.00 H new ATOM 0 HH12 ARG A 14 16.000 11.783 3.628 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.679 9.572 4.284 1.00 1.00 H new ATOM 0 HH22 ARG A 14 18.114 10.890 3.253 1.00 1.00 H new ATOM 195 N LYS A 15 11.209 8.415 5.812 1.00 1.00 N ATOM 196 CA LYS A 15 10.305 9.551 5.437 1.00 1.00 C ATOM 197 C LYS A 15 9.284 9.853 6.552 1.00 1.00 C ATOM 198 O LYS A 15 9.041 10.990 6.906 1.00 1.00 O ATOM 199 CB LYS A 15 9.579 9.173 4.130 1.00 1.00 C ATOM 200 CG LYS A 15 8.710 10.350 3.618 1.00 1.00 C ATOM 201 CD LYS A 15 7.930 9.938 2.344 1.00 1.00 C ATOM 202 CE LYS A 15 8.889 9.619 1.179 1.00 1.00 C ATOM 203 NZ LYS A 15 8.104 9.282 -0.029 1.00 1.00 N ATOM 0 H LYS A 15 11.397 7.765 5.049 1.00 1.00 H new ATOM 0 HA LYS A 15 10.899 10.454 5.296 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.310 8.898 3.370 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.951 8.298 4.298 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.011 10.658 4.395 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.344 11.210 3.401 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.313 9.066 2.559 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.255 10.742 2.052 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.533 10.475 0.980 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.539 8.786 1.447 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.751 9.067 -0.814 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.507 8.453 0.165 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.501 10.089 -0.288 1.00 1.00 H new ATOM 217 N GLN A 16 8.730 8.779 7.055 1.00 1.00 N ATOM 218 CA GLN A 16 7.712 8.830 8.137 1.00 1.00 C ATOM 219 C GLN A 16 8.292 9.241 9.488 1.00 1.00 C ATOM 220 O GLN A 16 8.013 10.319 9.979 1.00 1.00 O ATOM 221 CB GLN A 16 7.070 7.439 8.250 1.00 1.00 C ATOM 222 CG GLN A 16 6.239 7.140 6.998 1.00 1.00 C ATOM 223 CD GLN A 16 5.903 5.646 6.957 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.728 4.825 6.615 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.708 5.252 7.301 1.00 1.00 N ATOM 0 H GLN A 16 8.954 7.834 6.744 1.00 1.00 H new ATOM 0 HA GLN A 16 6.977 9.592 7.875 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.844 6.681 8.372 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.437 7.393 9.136 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.323 7.730 7.006 1.00 1.00 H new ATOM 0 HG3 GLN A 16 6.793 7.424 6.103 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.009 5.936 7.590 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.473 4.260 7.281 1.00 1.00 H new ATOM 234 N THR A 17 9.087 8.357 10.041 1.00 1.00 N ATOM 235 CA THR A 17 9.725 8.598 11.356 1.00 1.00 C ATOM 236 C THR A 17 11.220 8.265 11.420 1.00 1.00 C ATOM 237 O THR A 17 11.997 9.040 11.937 1.00 1.00 O ATOM 238 CB THR A 17 8.919 7.772 12.402 1.00 1.00 C ATOM 239 OG1 THR A 17 9.514 8.060 13.660 1.00 1.00 O ATOM 240 CG2 THR A 17 9.093 6.238 12.235 1.00 1.00 C ATOM 0 H THR A 17 9.321 7.459 9.618 1.00 1.00 H new ATOM 0 HA THR A 17 9.693 9.668 11.561 1.00 1.00 H new ATOM 0 HB THR A 17 7.865 8.028 12.295 1.00 1.00 H new ATOM 0 HG1 THR A 17 9.045 7.566 14.365 1.00 1.00 H new ATOM 0 HG21 THR A 17 8.506 5.721 12.994 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.750 5.939 11.245 1.00 1.00 H new ATOM 0 HG23 THR A 17 10.145 5.977 12.349 1.00 1.00 H new ATOM 248 N GLY A 18 11.566 7.119 10.895 1.00 1.00 N ATOM 249 CA GLY A 18 12.989 6.663 10.907 1.00 1.00 C ATOM 250 C GLY A 18 12.951 5.511 11.902 1.00 1.00 C ATOM 251 O GLY A 18 13.521 5.575 12.973 1.00 1.00 O ATOM 0 H GLY A 18 10.915 6.471 10.452 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.320 6.338 9.921 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.667 7.454 11.226 1.00 1.00 H new ATOM 255 N CYS A 19 12.260 4.484 11.484 1.00 1.00 N ATOM 256 CA CYS A 19 12.096 3.256 12.317 1.00 1.00 C ATOM 257 C CYS A 19 13.443 2.502 12.417 1.00 1.00 C ATOM 258 O CYS A 19 14.265 2.641 11.532 1.00 1.00 O ATOM 259 CB CYS A 19 11.019 2.395 11.631 1.00 1.00 C ATOM 260 SG CYS A 19 11.497 1.579 10.085 1.00 1.00 S ATOM 0 H CYS A 19 11.791 4.444 10.579 1.00 1.00 H new ATOM 0 HA CYS A 19 11.791 3.499 13.335 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.696 1.628 12.335 1.00 1.00 H new ATOM 0 HB3 CYS A 19 10.154 3.027 11.429 1.00 1.00 H new ATOM 265 N PRO A 20 13.647 1.733 13.472 1.00 1.00 N ATOM 266 CA PRO A 20 14.876 0.895 13.646 1.00 1.00 C ATOM 267 C PRO A 20 15.092 0.046 12.390 1.00 1.00 C ATOM 268 O PRO A 20 16.052 0.206 11.663 1.00 1.00 O ATOM 269 CB PRO A 20 14.588 0.086 14.932 1.00 1.00 C ATOM 270 CG PRO A 20 13.039 0.126 15.055 1.00 1.00 C ATOM 271 CD PRO A 20 12.708 1.556 14.617 1.00 1.00 C ATOM 0 HA PRO A 20 15.806 1.452 13.759 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.957 -0.937 14.852 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.070 0.532 15.802 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.562 -0.615 14.414 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.708 -0.073 16.074 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.666 1.663 14.315 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.886 2.281 15.411 1.00 1.00 H new ATOM 279 N ASN A 21 14.151 -0.823 12.210 1.00 1.00 N ATOM 280 CA ASN A 21 14.117 -1.760 11.070 1.00 1.00 C ATOM 281 C ASN A 21 12.705 -1.620 10.503 1.00 1.00 C ATOM 282 O ASN A 21 11.861 -1.006 11.123 1.00 1.00 O ATOM 283 CB ASN A 21 14.371 -3.188 11.572 1.00 1.00 C ATOM 284 CG ASN A 21 15.770 -3.251 12.196 1.00 1.00 C ATOM 285 OD1 ASN A 21 16.769 -3.043 11.534 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.886 -3.531 13.466 1.00 1.00 N ATOM 0 H ASN A 21 13.360 -0.925 12.845 1.00 1.00 H new ATOM 0 HA ASN A 21 14.877 -1.549 10.318 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.617 -3.469 12.307 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.293 -3.897 10.748 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.810 -3.574 13.896 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.053 -3.707 14.028 1.00 1.00 H new ATOM 293 N ALA A 22 12.475 -2.184 9.350 1.00 1.00 N ATOM 294 CA ALA A 22 11.122 -2.098 8.720 1.00 1.00 C ATOM 295 C ALA A 22 10.695 -3.493 8.276 1.00 1.00 C ATOM 296 O ALA A 22 11.511 -4.394 8.216 1.00 1.00 O ATOM 297 CB ALA A 22 11.204 -1.154 7.521 1.00 1.00 C ATOM 0 H ALA A 22 13.168 -2.704 8.812 1.00 1.00 H new ATOM 0 HA ALA A 22 10.388 -1.714 9.428 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.224 -1.080 7.049 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.521 -0.167 7.856 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.925 -1.542 6.801 1.00 1.00 H new ATOM 303 N LYS A 23 9.430 -3.642 7.980 1.00 1.00 N ATOM 304 CA LYS A 23 8.930 -4.976 7.527 1.00 1.00 C ATOM 305 C LYS A 23 8.344 -4.720 6.140 1.00 1.00 C ATOM 306 O LYS A 23 7.778 -3.669 5.920 1.00 1.00 O ATOM 307 CB LYS A 23 7.867 -5.459 8.534 1.00 1.00 C ATOM 308 CG LYS A 23 7.432 -6.918 8.234 1.00 1.00 C ATOM 309 CD LYS A 23 8.601 -7.950 8.298 1.00 1.00 C ATOM 310 CE LYS A 23 9.245 -8.028 9.709 1.00 1.00 C ATOM 311 NZ LYS A 23 10.075 -6.824 10.006 1.00 1.00 N ATOM 0 H LYS A 23 8.726 -2.905 8.031 1.00 1.00 H new ATOM 0 HA LYS A 23 9.696 -5.750 7.477 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.266 -5.397 9.546 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.998 -4.802 8.493 1.00 1.00 H new ATOM 0 HG2 LYS A 23 6.661 -7.211 8.947 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.980 -6.956 7.243 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.228 -8.935 8.017 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.363 -7.677 7.568 1.00 1.00 H new ATOM 0 HE2 LYS A 23 8.462 -8.124 10.461 1.00 1.00 H new ATOM 0 HE3 LYS A 23 9.864 -8.922 9.777 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 10.916 -7.107 10.548 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.372 -6.379 9.114 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 9.516 -6.146 10.562 1.00 1.00 H new ATOM 325 N CYS A 24 8.484 -5.665 5.242 1.00 1.00 N ATOM 326 CA CYS A 24 7.936 -5.468 3.862 1.00 1.00 C ATOM 327 C CYS A 24 7.004 -6.550 3.297 1.00 1.00 C ATOM 328 O CYS A 24 7.039 -7.697 3.694 1.00 1.00 O ATOM 329 CB CYS A 24 9.118 -5.302 2.913 1.00 1.00 C ATOM 330 SG CYS A 24 8.682 -5.382 1.164 1.00 1.00 S ATOM 0 H CYS A 24 8.950 -6.558 5.402 1.00 1.00 H new ATOM 0 HA CYS A 24 7.293 -4.592 3.945 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.597 -4.344 3.113 1.00 1.00 H new ATOM 0 HB3 CYS A 24 9.853 -6.077 3.128 1.00 1.00 H new ATOM 335 N ILE A 25 6.202 -6.089 2.363 1.00 1.00 N ATOM 336 CA ILE A 25 5.199 -6.906 1.630 1.00 1.00 C ATOM 337 C ILE A 25 5.405 -6.591 0.116 1.00 1.00 C ATOM 338 O ILE A 25 5.749 -5.484 -0.259 1.00 1.00 O ATOM 339 CB ILE A 25 3.745 -6.510 2.069 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.605 -6.301 3.615 1.00 1.00 C ATOM 341 CG2 ILE A 25 2.758 -7.588 1.589 1.00 1.00 C ATOM 342 CD1 ILE A 25 3.810 -7.595 4.431 1.00 1.00 C ATOM 0 H ILE A 25 6.212 -5.113 2.068 1.00 1.00 H new ATOM 0 HA ILE A 25 5.326 -7.968 1.839 1.00 1.00 H new ATOM 0 HB ILE A 25 3.516 -5.550 1.606 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.331 -5.556 3.940 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.616 -5.897 3.831 1.00 1.00 H new ATOM 0 HG21 ILE A 25 1.747 -7.316 1.892 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.803 -7.665 0.503 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.024 -8.548 2.032 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.699 -7.377 5.493 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.067 -8.335 4.133 1.00 1.00 H new ATOM 0 HD13 ILE A 25 4.809 -7.989 4.244 1.00 1.00 H new ATOM 354 N ASN A 26 5.156 -7.579 -0.694 1.00 1.00 N ATOM 355 CA ASN A 26 5.329 -7.397 -2.175 1.00 1.00 C ATOM 356 C ASN A 26 4.276 -6.459 -2.775 1.00 1.00 C ATOM 357 O ASN A 26 4.343 -6.103 -3.935 1.00 1.00 O ATOM 358 CB ASN A 26 5.245 -8.783 -2.847 1.00 1.00 C ATOM 359 CG ASN A 26 6.371 -9.715 -2.361 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.274 -9.286 -1.517 1.00 1.00 O flip ATOM 361 ND2 ASN A 26 6.444 -10.862 -2.756 1.00 1.00 N flip ATOM 0 H ASN A 26 4.841 -8.505 -0.404 1.00 1.00 H new ATOM 0 HA ASN A 26 6.300 -6.935 -2.355 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.277 -9.236 -2.630 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.308 -8.668 -3.929 1.00 1.00 H new ATOM 0 HD21 ASN A 26 5.752 -11.220 -3.414 1.00 1.00 H new ATOM 0 HD22 ASN A 26 7.197 -11.467 -2.429 1.00 1.00 H new ATOM 368 N LYS A 27 3.336 -6.099 -1.947 1.00 1.00 N ATOM 369 CA LYS A 27 2.218 -5.200 -2.297 1.00 1.00 C ATOM 370 C LYS A 27 2.315 -3.871 -1.532 1.00 1.00 C ATOM 371 O LYS A 27 1.815 -2.863 -1.996 1.00 1.00 O ATOM 372 CB LYS A 27 0.918 -5.910 -1.947 1.00 1.00 C ATOM 373 CG LYS A 27 0.401 -6.779 -3.122 1.00 1.00 C ATOM 374 CD LYS A 27 1.302 -7.968 -3.573 1.00 1.00 C ATOM 375 CE LYS A 27 1.302 -9.134 -2.562 1.00 1.00 C ATOM 376 NZ LYS A 27 2.033 -8.778 -1.317 1.00 1.00 N ATOM 0 H LYS A 27 3.305 -6.419 -0.979 1.00 1.00 H new ATOM 0 HA LYS A 27 2.255 -4.968 -3.361 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.072 -6.539 -1.070 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.161 -5.172 -1.681 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.574 -7.179 -2.844 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.244 -6.128 -3.982 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.958 -8.332 -4.541 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.323 -7.612 -3.711 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.275 -9.404 -2.317 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.762 -10.011 -3.017 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.383 -9.644 -0.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.837 -8.161 -1.551 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.391 -8.279 -0.668 1.00 1.00 H new ATOM 390 N SER A 28 2.955 -3.905 -0.387 1.00 1.00 N ATOM 391 CA SER A 28 3.108 -2.672 0.429 1.00 1.00 C ATOM 392 C SER A 28 4.241 -2.815 1.441 1.00 1.00 C ATOM 393 O SER A 28 4.824 -3.864 1.588 1.00 1.00 O ATOM 394 CB SER A 28 1.775 -2.402 1.169 1.00 1.00 C ATOM 395 OG SER A 28 1.530 -3.563 1.954 1.00 1.00 O ATOM 0 H SER A 28 3.378 -4.742 0.014 1.00 1.00 H new ATOM 0 HA SER A 28 3.354 -1.839 -0.230 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.848 -1.513 1.796 1.00 1.00 H new ATOM 0 HB3 SER A 28 0.963 -2.228 0.463 1.00 1.00 H new ATOM 0 HG SER A 28 0.693 -3.451 2.452 1.00 1.00 H new ATOM 401 N CYS A 29 4.520 -1.734 2.112 1.00 1.00 N ATOM 402 CA CYS A 29 5.587 -1.711 3.139 1.00 1.00 C ATOM 403 C CYS A 29 4.960 -1.426 4.490 1.00 1.00 C ATOM 404 O CYS A 29 4.001 -0.686 4.601 1.00 1.00 O ATOM 405 CB CYS A 29 6.620 -0.639 2.768 1.00 1.00 C ATOM 406 SG CYS A 29 7.445 0.338 4.041 1.00 1.00 S ATOM 0 H CYS A 29 4.038 -0.844 1.985 1.00 1.00 H new ATOM 0 HA CYS A 29 6.096 -2.674 3.188 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.400 -1.134 2.190 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.124 0.063 2.098 1.00 1.00 H new ATOM 411 N LYS A 30 5.550 -2.046 5.478 1.00 1.00 N ATOM 412 CA LYS A 30 5.078 -1.903 6.885 1.00 1.00 C ATOM 413 C LYS A 30 6.191 -1.324 7.771 1.00 1.00 C ATOM 414 O LYS A 30 7.370 -1.556 7.567 1.00 1.00 O ATOM 415 CB LYS A 30 4.628 -3.301 7.367 1.00 1.00 C ATOM 416 CG LYS A 30 4.033 -3.210 8.795 1.00 1.00 C ATOM 417 CD LYS A 30 3.403 -4.555 9.228 1.00 1.00 C ATOM 418 CE LYS A 30 4.471 -5.655 9.337 1.00 1.00 C ATOM 419 NZ LYS A 30 3.849 -6.927 9.801 1.00 1.00 N ATOM 0 H LYS A 30 6.357 -2.659 5.365 1.00 1.00 H new ATOM 0 HA LYS A 30 4.241 -1.207 6.946 1.00 1.00 H new ATOM 0 HB2 LYS A 30 3.885 -3.708 6.681 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.476 -3.986 7.362 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.815 -2.929 9.500 1.00 1.00 H new ATOM 0 HG3 LYS A 30 3.278 -2.425 8.827 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.902 -4.433 10.188 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.642 -4.853 8.507 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.949 -5.806 8.369 1.00 1.00 H new ATOM 0 HE3 LYS A 30 5.252 -5.347 10.033 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 4.579 -7.665 9.872 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 3.413 -6.780 10.734 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 3.120 -7.225 9.122 1.00 1.00 H new ATOM 433 N CYS A 31 5.733 -0.595 8.752 1.00 1.00 N ATOM 434 CA CYS A 31 6.640 0.059 9.729 1.00 1.00 C ATOM 435 C CYS A 31 6.814 -0.674 11.044 1.00 1.00 C ATOM 436 O CYS A 31 6.231 -1.711 11.295 1.00 1.00 O ATOM 437 CB CYS A 31 6.072 1.446 10.005 1.00 1.00 C ATOM 438 SG CYS A 31 6.070 2.650 8.658 1.00 1.00 S ATOM 0 H CYS A 31 4.741 -0.423 8.918 1.00 1.00 H new ATOM 0 HA CYS A 31 7.634 0.075 9.282 1.00 1.00 H new ATOM 0 HB2 CYS A 31 5.043 1.323 10.344 1.00 1.00 H new ATOM 0 HB3 CYS A 31 6.632 1.876 10.835 1.00 1.00 H new ATOM 443 N TYR A 32 7.655 -0.060 11.831 1.00 1.00 N ATOM 444 CA TYR A 32 8.039 -0.526 13.173 1.00 1.00 C ATOM 445 C TYR A 32 7.566 0.487 14.222 1.00 1.00 C ATOM 446 O TYR A 32 7.757 0.308 15.408 1.00 1.00 O ATOM 447 CB TYR A 32 9.526 -0.644 13.152 1.00 1.00 C ATOM 448 CG TYR A 32 9.974 -2.009 13.689 1.00 1.00 C ATOM 449 CD1 TYR A 32 10.015 -2.286 15.039 1.00 1.00 C ATOM 450 CD2 TYR A 32 10.338 -2.996 12.790 1.00 1.00 C ATOM 451 CE1 TYR A 32 10.415 -3.532 15.480 1.00 1.00 C ATOM 452 CE2 TYR A 32 10.735 -4.237 13.228 1.00 1.00 C ATOM 453 CZ TYR A 32 10.777 -4.513 14.576 1.00 1.00 C ATOM 454 OH TYR A 32 11.176 -5.759 15.017 1.00 1.00 O ATOM 0 H TYR A 32 8.118 0.809 11.564 1.00 1.00 H new ATOM 0 HA TYR A 32 7.584 -1.482 13.430 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.891 -0.512 12.133 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.966 0.151 13.754 1.00 1.00 H new ATOM 0 HD1 TYR A 32 9.734 -1.527 15.753 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.310 -2.789 11.730 1.00 1.00 H new ATOM 0 HE1 TYR A 32 10.445 -3.742 16.539 1.00 1.00 H new ATOM 0 HE2 TYR A 32 11.014 -4.997 12.513 1.00 1.00 H new ATOM 0 HH TYR A 32 11.393 -6.325 14.247 1.00 1.00 H new ATOM 464 N GLY A 33 6.958 1.532 13.721 1.00 1.00 N ATOM 465 CA GLY A 33 6.430 2.622 14.523 1.00 1.00 C ATOM 466 C GLY A 33 5.802 3.825 13.789 1.00 1.00 C ATOM 467 O GLY A 33 4.782 4.296 14.258 1.00 1.00 O ATOM 0 H GLY A 33 6.809 1.658 12.720 1.00 1.00 H new ATOM 0 HA2 GLY A 33 5.676 2.209 15.192 1.00 1.00 H new ATOM 0 HA3 GLY A 33 7.239 2.998 15.149 1.00 1.00 H new ATOM 471 N CYS A 34 6.389 4.280 12.702 1.00 1.00 N ATOM 472 CA CYS A 34 5.875 5.452 11.894 1.00 1.00 C ATOM 473 C CYS A 34 4.626 6.188 12.428 1.00 1.00 C ATOM 474 O CYS A 34 3.538 6.108 11.890 1.00 1.00 O ATOM 475 CB CYS A 34 5.598 4.958 10.463 1.00 1.00 C ATOM 476 SG CYS A 34 6.968 4.232 9.533 1.00 1.00 S ATOM 0 H CYS A 34 7.242 3.870 12.322 1.00 1.00 H new ATOM 0 HA CYS A 34 6.662 6.203 11.955 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.800 4.217 10.515 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.214 5.800 9.888 1.00 1.00 H new