USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 21 ASN : amide:sc= -0.337 K(o=-3,f=-4.7) USER MOD Set 1.2: A 23 LYS NZ :NH3+ -143:sc= -2.66 (180deg=-4.5!) USER MOD Set 2.1: A 1 VAL N :NH3+ -164:sc= -0.144 (180deg=-1.19) USER MOD Set 2.2: A 28 SER OG : rot 180:sc= -0.11 USER MOD Single : A 2 SER OG : rot 69:sc= 1.22 USER MOD Single : A 4 THR OG1 : rot 85:sc= 0.0161 USER MOD Single : A 6 SER OG : rot 180:sc= -0.169 USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0595) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0412 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.52 X(o=-0.52,f=-0.046) USER MOD Single : A 17 THR OG1 : rot -139:sc= 0.19 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 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 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.458 -0.340 -0.463 1.00 1.00 N ATOM 2 CA VAL A 1 2.795 0.276 -0.679 1.00 1.00 C ATOM 3 C VAL A 1 3.752 -0.838 -1.108 1.00 1.00 C ATOM 4 O VAL A 1 4.715 -1.141 -0.428 1.00 1.00 O ATOM 5 CB VAL A 1 3.277 0.952 0.639 1.00 1.00 C ATOM 6 CG1 VAL A 1 4.603 1.723 0.409 1.00 1.00 C ATOM 7 CG2 VAL A 1 2.212 1.962 1.131 1.00 1.00 C ATOM 0 H1 VAL A 1 0.733 0.405 -0.438 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.250 -1.000 -1.240 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.455 -0.857 0.440 1.00 1.00 H new ATOM 0 HA VAL A 1 2.756 1.045 -1.451 1.00 1.00 H new ATOM 0 HB VAL A 1 3.433 0.168 1.380 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.921 2.187 1.343 1.00 1.00 H new ATOM 0 HG12 VAL A 1 5.372 1.030 0.068 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.449 2.494 -0.346 1.00 1.00 H new ATOM 0 HG21 VAL A 1 2.555 2.432 2.053 1.00 1.00 H new ATOM 0 HG22 VAL A 1 2.057 2.727 0.370 1.00 1.00 H new ATOM 0 HG23 VAL A 1 1.274 1.440 1.317 1.00 1.00 H new ATOM 19 N SER A 2 3.423 -1.430 -2.234 1.00 1.00 N ATOM 20 CA SER A 2 4.222 -2.556 -2.825 1.00 1.00 C ATOM 21 C SER A 2 5.718 -2.313 -2.643 1.00 1.00 C ATOM 22 O SER A 2 6.264 -1.415 -3.254 1.00 1.00 O ATOM 23 CB SER A 2 3.854 -2.661 -4.319 1.00 1.00 C ATOM 24 OG SER A 2 4.667 -3.709 -4.822 1.00 1.00 O ATOM 0 H SER A 2 2.606 -1.170 -2.786 1.00 1.00 H new ATOM 0 HA SER A 2 3.989 -3.492 -2.317 1.00 1.00 H new ATOM 0 HB2 SER A 2 2.795 -2.884 -4.450 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.049 -1.724 -4.841 1.00 1.00 H new ATOM 0 HG SER A 2 4.370 -4.563 -4.444 1.00 1.00 H new ATOM 30 N CYS A 3 6.325 -3.124 -1.809 1.00 1.00 N ATOM 31 CA CYS A 3 7.797 -2.939 -1.577 1.00 1.00 C ATOM 32 C CYS A 3 8.572 -4.210 -1.939 1.00 1.00 C ATOM 33 O CYS A 3 7.998 -5.132 -2.479 1.00 1.00 O ATOM 34 CB CYS A 3 7.976 -2.571 -0.110 1.00 1.00 C ATOM 35 SG CYS A 3 7.273 -3.779 1.008 1.00 1.00 S ATOM 0 H CYS A 3 5.883 -3.884 -1.292 1.00 1.00 H new ATOM 0 HA CYS A 3 8.194 -2.148 -2.214 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.039 -2.462 0.104 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.513 -1.602 0.074 1.00 1.00 H new ATOM 40 N THR A 4 9.848 -4.230 -1.640 1.00 1.00 N ATOM 41 CA THR A 4 10.682 -5.434 -1.963 1.00 1.00 C ATOM 42 C THR A 4 11.330 -6.021 -0.701 1.00 1.00 C ATOM 43 O THR A 4 11.301 -7.217 -0.496 1.00 1.00 O ATOM 44 CB THR A 4 11.765 -5.006 -2.970 1.00 1.00 C ATOM 45 OG1 THR A 4 11.039 -4.454 -4.059 1.00 1.00 O ATOM 46 CG2 THR A 4 12.484 -6.225 -3.580 1.00 1.00 C ATOM 0 H THR A 4 10.349 -3.466 -1.187 1.00 1.00 H new ATOM 0 HA THR A 4 10.048 -6.211 -2.390 1.00 1.00 H new ATOM 0 HB THR A 4 12.485 -4.351 -2.480 1.00 1.00 H new ATOM 0 HG1 THR A 4 10.839 -3.512 -3.875 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.242 -5.885 -4.286 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.960 -6.801 -2.787 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.760 -6.852 -4.099 1.00 1.00 H new ATOM 54 N GLY A 5 11.894 -5.150 0.082 1.00 1.00 N ATOM 55 CA GLY A 5 12.565 -5.579 1.347 1.00 1.00 C ATOM 56 C GLY A 5 12.424 -4.543 2.464 1.00 1.00 C ATOM 57 O GLY A 5 11.811 -3.505 2.299 1.00 1.00 O ATOM 0 H GLY A 5 11.922 -4.146 -0.098 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.139 -6.526 1.678 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.623 -5.757 1.152 1.00 1.00 H new ATOM 61 N SER A 6 13.013 -4.872 3.587 1.00 1.00 N ATOM 62 CA SER A 6 12.965 -3.956 4.768 1.00 1.00 C ATOM 63 C SER A 6 13.753 -2.669 4.439 1.00 1.00 C ATOM 64 O SER A 6 13.653 -1.687 5.148 1.00 1.00 O ATOM 65 CB SER A 6 13.585 -4.669 5.991 1.00 1.00 C ATOM 66 OG SER A 6 14.900 -5.039 5.606 1.00 1.00 O ATOM 0 H SER A 6 13.527 -5.740 3.737 1.00 1.00 H new ATOM 0 HA SER A 6 11.933 -3.693 4.999 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.604 -4.009 6.858 1.00 1.00 H new ATOM 0 HB3 SER A 6 12.999 -5.545 6.270 1.00 1.00 H new ATOM 0 HG SER A 6 15.342 -5.497 6.351 1.00 1.00 H new ATOM 72 N LYS A 7 14.502 -2.734 3.361 1.00 1.00 N ATOM 73 CA LYS A 7 15.345 -1.600 2.859 1.00 1.00 C ATOM 74 C LYS A 7 14.403 -0.748 2.030 1.00 1.00 C ATOM 75 O LYS A 7 14.423 0.449 2.128 1.00 1.00 O ATOM 76 CB LYS A 7 16.501 -2.110 1.962 1.00 1.00 C ATOM 77 CG LYS A 7 17.640 -2.780 2.785 1.00 1.00 C ATOM 78 CD LYS A 7 17.140 -3.955 3.656 1.00 1.00 C ATOM 79 CE LYS A 7 16.453 -5.036 2.798 1.00 1.00 C ATOM 80 NZ LYS A 7 17.443 -5.688 1.894 1.00 1.00 N ATOM 0 H LYS A 7 14.564 -3.571 2.781 1.00 1.00 H new ATOM 0 HA LYS A 7 15.801 -1.053 3.684 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.108 -2.826 1.240 1.00 1.00 H new ATOM 0 HB3 LYS A 7 16.910 -1.276 1.392 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.410 -3.141 2.103 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.107 -2.032 3.426 1.00 1.00 H new ATOM 0 HD2 LYS A 7 17.980 -4.394 4.194 1.00 1.00 H new ATOM 0 HD3 LYS A 7 16.441 -3.583 4.405 1.00 1.00 H new ATOM 0 HE2 LYS A 7 15.993 -5.784 3.444 1.00 1.00 H new ATOM 0 HE3 LYS A 7 15.653 -4.588 2.209 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.989 -6.481 1.396 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 17.788 -4.995 1.199 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 18.243 -6.044 2.455 1.00 1.00 H new ATOM 94 N ASP A 8 13.611 -1.427 1.230 1.00 1.00 N ATOM 95 CA ASP A 8 12.613 -0.735 0.357 1.00 1.00 C ATOM 96 C ASP A 8 11.825 0.089 1.375 1.00 1.00 C ATOM 97 O ASP A 8 11.542 1.250 1.156 1.00 1.00 O ATOM 98 CB ASP A 8 11.732 -1.797 -0.304 1.00 1.00 C ATOM 99 CG ASP A 8 10.823 -1.181 -1.386 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.049 -0.306 -1.031 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.952 -1.626 -2.514 1.00 1.00 O ATOM 0 H ASP A 8 13.616 -2.444 1.146 1.00 1.00 H new ATOM 0 HA ASP A 8 13.030 -0.128 -0.447 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.361 -2.567 -0.751 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.119 -2.286 0.453 1.00 1.00 H new ATOM 106 N CYS A 9 11.504 -0.559 2.462 1.00 1.00 N ATOM 107 CA CYS A 9 10.748 0.053 3.586 1.00 1.00 C ATOM 108 C CYS A 9 11.589 1.077 4.380 1.00 1.00 C ATOM 109 O CYS A 9 11.025 2.028 4.888 1.00 1.00 O ATOM 110 CB CYS A 9 10.271 -1.003 4.564 1.00 1.00 C ATOM 111 SG CYS A 9 8.840 -2.014 4.126 1.00 1.00 S ATOM 0 H CYS A 9 11.750 -1.536 2.620 1.00 1.00 H new ATOM 0 HA CYS A 9 9.902 0.563 3.125 1.00 1.00 H new ATOM 0 HB2 CYS A 9 11.106 -1.678 4.754 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.045 -0.502 5.506 1.00 1.00 H new ATOM 116 N TYR A 10 12.887 0.884 4.483 1.00 1.00 N ATOM 117 CA TYR A 10 13.738 1.850 5.244 1.00 1.00 C ATOM 118 C TYR A 10 13.816 3.284 4.693 1.00 1.00 C ATOM 119 O TYR A 10 13.900 4.216 5.467 1.00 1.00 O ATOM 120 CB TYR A 10 15.166 1.295 5.337 1.00 1.00 C ATOM 121 CG TYR A 10 15.317 0.167 6.400 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.574 0.145 7.575 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.217 -0.851 6.188 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.728 -0.855 8.494 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.370 -1.866 7.109 1.00 1.00 C ATOM 126 CZ TYR A 10 15.623 -1.875 8.270 1.00 1.00 C ATOM 127 OH TYR A 10 15.768 -2.888 9.195 1.00 1.00 O ATOM 0 H TYR A 10 13.390 0.098 4.071 1.00 1.00 H new ATOM 0 HA TYR A 10 13.244 1.940 6.211 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.463 0.909 4.362 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.850 2.108 5.580 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.861 0.934 7.765 1.00 1.00 H new ATOM 0 HD2 TYR A 10 16.813 -0.856 5.287 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.143 -0.844 9.402 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.079 -2.659 6.921 1.00 1.00 H new ATOM 0 HH TYR A 10 16.441 -3.526 8.878 1.00 1.00 H new ATOM 137 N ALA A 11 13.788 3.442 3.395 1.00 1.00 N ATOM 138 CA ALA A 11 13.860 4.820 2.805 1.00 1.00 C ATOM 139 C ALA A 11 12.595 5.655 3.136 1.00 1.00 C ATOM 140 O ALA A 11 12.734 6.788 3.569 1.00 1.00 O ATOM 141 CB ALA A 11 14.037 4.688 1.277 1.00 1.00 C ATOM 0 H ALA A 11 13.719 2.683 2.718 1.00 1.00 H new ATOM 0 HA ALA A 11 14.709 5.348 3.240 1.00 1.00 H new ATOM 0 HB1 ALA A 11 14.091 5.681 0.830 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.956 4.143 1.063 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.188 4.147 0.858 1.00 1.00 H new ATOM 147 N PRO A 12 11.401 5.114 2.949 1.00 1.00 N ATOM 148 CA PRO A 12 10.134 5.835 3.230 1.00 1.00 C ATOM 149 C PRO A 12 10.095 5.911 4.750 1.00 1.00 C ATOM 150 O PRO A 12 9.806 6.955 5.291 1.00 1.00 O ATOM 151 CB PRO A 12 9.043 4.966 2.605 1.00 1.00 C ATOM 152 CG PRO A 12 9.617 3.558 2.796 1.00 1.00 C ATOM 153 CD PRO A 12 11.117 3.740 2.462 1.00 1.00 C ATOM 0 HA PRO A 12 10.020 6.842 2.829 1.00 1.00 H new ATOM 0 HB2 PRO A 12 8.084 5.088 3.108 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.883 5.203 1.553 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.472 3.199 3.815 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.141 2.836 2.133 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.736 2.997 2.965 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.308 3.643 1.393 1.00 1.00 H new ATOM 161 N CYS A 13 10.374 4.795 5.381 1.00 1.00 N ATOM 162 CA CYS A 13 10.397 4.718 6.896 1.00 1.00 C ATOM 163 C CYS A 13 11.067 5.966 7.486 1.00 1.00 C ATOM 164 O CYS A 13 10.517 6.708 8.283 1.00 1.00 O ATOM 165 CB CYS A 13 11.187 3.484 7.290 1.00 1.00 C ATOM 166 SG CYS A 13 12.080 3.370 8.858 1.00 1.00 S ATOM 0 H CYS A 13 10.591 3.916 4.912 1.00 1.00 H new ATOM 0 HA CYS A 13 9.378 4.663 7.279 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.491 2.645 7.264 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.919 3.315 6.500 1.00 1.00 H new ATOM 171 N ARG A 14 12.276 6.089 7.018 1.00 1.00 N ATOM 172 CA ARG A 14 13.182 7.209 7.401 1.00 1.00 C ATOM 173 C ARG A 14 12.521 8.550 7.060 1.00 1.00 C ATOM 174 O ARG A 14 12.279 9.359 7.936 1.00 1.00 O ATOM 175 CB ARG A 14 14.489 7.031 6.652 1.00 1.00 C ATOM 176 CG ARG A 14 15.483 8.084 6.977 1.00 1.00 C ATOM 177 CD ARG A 14 16.808 7.818 6.241 1.00 1.00 C ATOM 178 NE ARG A 14 17.762 8.908 6.606 1.00 1.00 N ATOM 179 CZ ARG A 14 18.882 8.620 7.212 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.874 8.456 8.508 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.971 8.507 6.504 1.00 1.00 N ATOM 0 H ARG A 14 12.691 5.431 6.358 1.00 1.00 H new ATOM 0 HA ARG A 14 13.377 7.203 8.473 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.910 6.054 6.890 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.293 7.041 5.580 1.00 1.00 H new ATOM 0 HG2 ARG A 14 15.092 9.061 6.694 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.656 8.110 8.053 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.213 6.846 6.523 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.648 7.796 5.163 1.00 1.00 H new ATOM 0 HE ARG A 14 17.538 9.878 6.382 1.00 1.00 H new ATOM 0 HH11 ARG A 14 18.003 8.553 9.029 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.739 8.231 8.999 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.939 8.643 5.494 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.855 8.283 6.960 1.00 1.00 H new ATOM 195 N LYS A 15 12.259 8.722 5.788 1.00 1.00 N ATOM 196 CA LYS A 15 11.616 9.970 5.270 1.00 1.00 C ATOM 197 C LYS A 15 10.408 10.418 6.119 1.00 1.00 C ATOM 198 O LYS A 15 10.247 11.585 6.423 1.00 1.00 O ATOM 199 CB LYS A 15 11.179 9.702 3.813 1.00 1.00 C ATOM 200 CG LYS A 15 10.584 10.985 3.177 1.00 1.00 C ATOM 201 CD LYS A 15 10.189 10.734 1.698 1.00 1.00 C ATOM 202 CE LYS A 15 9.030 9.718 1.600 1.00 1.00 C ATOM 203 NZ LYS A 15 8.642 9.529 0.174 1.00 1.00 N ATOM 0 H LYS A 15 12.470 8.031 5.068 1.00 1.00 H new ATOM 0 HA LYS A 15 12.338 10.784 5.323 1.00 1.00 H new ATOM 0 HB2 LYS A 15 12.034 9.362 3.228 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.439 8.902 3.791 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.709 11.305 3.743 1.00 1.00 H new ATOM 0 HG3 LYS A 15 11.312 11.795 3.231 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.894 11.674 1.232 1.00 1.00 H new ATOM 0 HD3 LYS A 15 11.052 10.362 1.146 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.333 8.765 2.033 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.174 10.072 2.175 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.862 8.844 0.114 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.336 10.439 -0.226 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 9.458 9.172 -0.363 1.00 1.00 H new ATOM 217 N GLN A 16 9.607 9.446 6.469 1.00 1.00 N ATOM 218 CA GLN A 16 8.378 9.662 7.278 1.00 1.00 C ATOM 219 C GLN A 16 8.660 10.022 8.738 1.00 1.00 C ATOM 220 O GLN A 16 8.421 11.127 9.177 1.00 1.00 O ATOM 221 CB GLN A 16 7.520 8.368 7.240 1.00 1.00 C ATOM 222 CG GLN A 16 6.168 8.585 7.953 1.00 1.00 C ATOM 223 CD GLN A 16 5.393 7.262 7.984 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.029 6.711 6.965 1.00 1.00 O ATOM 225 NE2 GLN A 16 5.125 6.714 9.142 1.00 1.00 N ATOM 0 H GLN A 16 9.765 8.471 6.214 1.00 1.00 H new ATOM 0 HA GLN A 16 7.855 10.511 6.837 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.347 8.071 6.206 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.062 7.553 7.719 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.333 8.947 8.968 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.588 9.347 7.433 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.427 7.169 10.004 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.615 5.832 9.183 1.00 1.00 H new ATOM 234 N THR A 17 9.174 9.029 9.417 1.00 1.00 N ATOM 235 CA THR A 17 9.514 9.128 10.850 1.00 1.00 C ATOM 236 C THR A 17 10.932 8.687 11.232 1.00 1.00 C ATOM 237 O THR A 17 11.634 9.430 11.892 1.00 1.00 O ATOM 238 CB THR A 17 8.413 8.308 11.585 1.00 1.00 C ATOM 239 OG1 THR A 17 8.889 8.056 12.901 1.00 1.00 O ATOM 240 CG2 THR A 17 8.165 6.923 10.924 1.00 1.00 C ATOM 0 H THR A 17 9.377 8.117 9.008 1.00 1.00 H new ATOM 0 HA THR A 17 9.529 10.177 11.147 1.00 1.00 H new ATOM 0 HB THR A 17 7.484 8.878 11.555 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.659 7.140 13.162 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.389 6.391 11.474 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.846 7.065 9.891 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.086 6.341 10.942 1.00 1.00 H new ATOM 248 N GLY A 18 11.312 7.502 10.818 1.00 1.00 N ATOM 249 CA GLY A 18 12.676 6.988 11.160 1.00 1.00 C ATOM 250 C GLY A 18 12.487 5.782 12.075 1.00 1.00 C ATOM 251 O GLY A 18 12.806 5.828 13.247 1.00 1.00 O ATOM 0 H GLY A 18 10.738 6.870 10.260 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.218 6.705 10.258 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.265 7.759 11.657 1.00 1.00 H new ATOM 255 N CYS A 19 11.971 4.739 11.482 1.00 1.00 N ATOM 256 CA CYS A 19 11.716 3.468 12.223 1.00 1.00 C ATOM 257 C CYS A 19 13.047 2.680 12.306 1.00 1.00 C ATOM 258 O CYS A 19 13.988 3.021 11.611 1.00 1.00 O ATOM 259 CB CYS A 19 10.655 2.680 11.437 1.00 1.00 C ATOM 260 SG CYS A 19 11.240 1.876 9.927 1.00 1.00 S ATOM 0 H CYS A 19 11.710 4.713 10.496 1.00 1.00 H new ATOM 0 HA CYS A 19 11.355 3.648 13.236 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.234 1.918 12.093 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.844 3.359 11.175 1.00 1.00 H new ATOM 265 N PRO A 20 13.113 1.657 13.132 1.00 1.00 N ATOM 266 CA PRO A 20 14.361 0.886 13.372 1.00 1.00 C ATOM 267 C PRO A 20 14.458 -0.358 12.491 1.00 1.00 C ATOM 268 O PRO A 20 15.343 -0.457 11.661 1.00 1.00 O ATOM 269 CB PRO A 20 14.275 0.610 14.866 1.00 1.00 C ATOM 270 CG PRO A 20 12.745 0.385 15.121 1.00 1.00 C ATOM 271 CD PRO A 20 12.002 1.133 13.970 1.00 1.00 C ATOM 0 HA PRO A 20 15.278 1.411 13.104 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.860 -0.267 15.144 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.658 1.447 15.450 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.501 -0.677 15.117 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.450 0.776 16.095 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.354 0.462 13.406 1.00 1.00 H new ATOM 0 HD3 PRO A 20 11.373 1.937 14.352 1.00 1.00 H new ATOM 279 N ASN A 21 13.544 -1.271 12.700 1.00 1.00 N ATOM 280 CA ASN A 21 13.487 -2.542 11.942 1.00 1.00 C ATOM 281 C ASN A 21 12.105 -2.649 11.297 1.00 1.00 C ATOM 282 O ASN A 21 11.127 -2.891 11.972 1.00 1.00 O ATOM 283 CB ASN A 21 13.734 -3.718 12.912 1.00 1.00 C ATOM 284 CG ASN A 21 13.736 -5.044 12.136 1.00 1.00 C ATOM 285 OD1 ASN A 21 12.745 -5.455 11.561 1.00 1.00 O ATOM 286 ND2 ASN A 21 14.831 -5.751 12.099 1.00 1.00 N ATOM 0 H ASN A 21 12.806 -1.175 13.398 1.00 1.00 H new ATOM 0 HA ASN A 21 14.251 -2.571 11.165 1.00 1.00 H new ATOM 0 HB2 ASN A 21 14.687 -3.585 13.424 1.00 1.00 H new ATOM 0 HB3 ASN A 21 12.960 -3.737 13.679 1.00 1.00 H new ATOM 0 HD21 ASN A 21 14.850 -6.636 11.593 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.669 -5.419 12.576 1.00 1.00 H new ATOM 293 N ALA A 22 12.072 -2.468 10.002 1.00 1.00 N ATOM 294 CA ALA A 22 10.783 -2.544 9.248 1.00 1.00 C ATOM 295 C ALA A 22 10.718 -3.878 8.500 1.00 1.00 C ATOM 296 O ALA A 22 11.718 -4.554 8.357 1.00 1.00 O ATOM 297 CB ALA A 22 10.729 -1.376 8.259 1.00 1.00 C ATOM 0 H ALA A 22 12.891 -2.269 9.428 1.00 1.00 H new ATOM 0 HA ALA A 22 9.935 -2.481 9.930 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.794 -1.416 7.700 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.785 -0.434 8.805 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.569 -1.446 7.568 1.00 1.00 H new ATOM 303 N LYS A 23 9.535 -4.209 8.053 1.00 1.00 N ATOM 304 CA LYS A 23 9.324 -5.487 7.304 1.00 1.00 C ATOM 305 C LYS A 23 8.623 -5.137 5.986 1.00 1.00 C ATOM 306 O LYS A 23 7.958 -4.124 5.910 1.00 1.00 O ATOM 307 CB LYS A 23 8.469 -6.409 8.202 1.00 1.00 C ATOM 308 CG LYS A 23 8.368 -7.842 7.632 1.00 1.00 C ATOM 309 CD LYS A 23 9.750 -8.548 7.472 1.00 1.00 C ATOM 310 CE LYS A 23 10.489 -8.722 8.826 1.00 1.00 C ATOM 311 NZ LYS A 23 11.032 -7.427 9.335 1.00 1.00 N ATOM 0 H LYS A 23 8.695 -3.643 8.176 1.00 1.00 H new ATOM 0 HA LYS A 23 10.253 -6.006 7.067 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.903 -6.446 9.201 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.469 -5.989 8.305 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.737 -8.441 8.288 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.874 -7.804 6.661 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.604 -9.526 7.013 1.00 1.00 H new ATOM 0 HD3 LYS A 23 10.374 -7.967 6.793 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.804 -9.143 9.562 1.00 1.00 H new ATOM 0 HE3 LYS A 23 11.304 -9.435 8.705 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.951 -7.592 9.794 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 11.155 -6.766 8.541 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 10.369 -7.020 10.025 1.00 1.00 H new ATOM 325 N CYS A 24 8.787 -5.972 4.991 1.00 1.00 N ATOM 326 CA CYS A 24 8.136 -5.699 3.667 1.00 1.00 C ATOM 327 C CYS A 24 7.373 -6.846 2.984 1.00 1.00 C ATOM 328 O CYS A 24 7.651 -8.007 3.205 1.00 1.00 O ATOM 329 CB CYS A 24 9.211 -5.217 2.707 1.00 1.00 C ATOM 330 SG CYS A 24 8.691 -5.213 0.980 1.00 1.00 S ATOM 0 H CYS A 24 9.340 -6.828 5.035 1.00 1.00 H new ATOM 0 HA CYS A 24 7.363 -4.967 3.899 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.512 -4.208 2.989 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.090 -5.853 2.811 1.00 1.00 H new ATOM 335 N ILE A 25 6.428 -6.433 2.160 1.00 1.00 N ATOM 336 CA ILE A 25 5.560 -7.343 1.369 1.00 1.00 C ATOM 337 C ILE A 25 5.586 -6.795 -0.081 1.00 1.00 C ATOM 338 O ILE A 25 5.632 -5.596 -0.318 1.00 1.00 O ATOM 339 CB ILE A 25 4.087 -7.334 1.907 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.014 -7.410 3.471 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.320 -8.519 1.280 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.541 -8.742 4.045 1.00 1.00 C ATOM 0 H ILE A 25 6.224 -5.446 2.006 1.00 1.00 H new ATOM 0 HA ILE A 25 5.918 -8.371 1.432 1.00 1.00 H new ATOM 0 HB ILE A 25 3.630 -6.387 1.620 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.590 -6.587 3.895 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.980 -7.271 3.786 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.294 -8.523 1.647 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.317 -8.417 0.195 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.807 -9.454 1.555 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.461 -8.727 5.132 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.950 -9.568 3.649 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.585 -8.874 3.760 1.00 1.00 H new ATOM 354 N ASN A 26 5.524 -7.708 -1.012 1.00 1.00 N ATOM 355 CA ASN A 26 5.549 -7.319 -2.464 1.00 1.00 C ATOM 356 C ASN A 26 4.268 -6.598 -2.894 1.00 1.00 C ATOM 357 O ASN A 26 4.117 -6.214 -4.037 1.00 1.00 O ATOM 358 CB ASN A 26 5.743 -8.595 -3.299 1.00 1.00 C ATOM 359 CG ASN A 26 7.083 -9.241 -2.918 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.139 -8.662 -3.082 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.083 -10.442 -2.406 1.00 1.00 N ATOM 0 H ASN A 26 5.457 -8.710 -0.836 1.00 1.00 H new ATOM 0 HA ASN A 26 6.370 -6.621 -2.624 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.924 -9.291 -3.119 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.729 -8.355 -4.362 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.964 -10.886 -2.147 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.202 -10.936 -2.264 1.00 1.00 H new ATOM 368 N LYS A 27 3.392 -6.448 -1.940 1.00 1.00 N ATOM 369 CA LYS A 27 2.097 -5.782 -2.113 1.00 1.00 C ATOM 370 C LYS A 27 2.059 -4.498 -1.277 1.00 1.00 C ATOM 371 O LYS A 27 1.474 -3.512 -1.681 1.00 1.00 O ATOM 372 CB LYS A 27 0.988 -6.700 -1.632 1.00 1.00 C ATOM 373 CG LYS A 27 1.183 -8.214 -1.991 1.00 1.00 C ATOM 374 CD LYS A 27 1.550 -8.500 -3.472 1.00 1.00 C ATOM 375 CE LYS A 27 0.682 -7.668 -4.399 1.00 1.00 C ATOM 376 NZ LYS A 27 0.790 -8.162 -5.801 1.00 1.00 N ATOM 0 H LYS A 27 3.547 -6.788 -0.991 1.00 1.00 H new ATOM 0 HA LYS A 27 1.960 -5.544 -3.168 1.00 1.00 H new ATOM 0 HB2 LYS A 27 0.902 -6.606 -0.549 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.044 -6.359 -2.057 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.966 -8.624 -1.354 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.264 -8.749 -1.751 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.602 -8.271 -3.644 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.415 -9.560 -3.689 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.357 -7.712 -4.071 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.987 -6.623 -4.351 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.190 -7.581 -6.421 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.779 -8.097 -6.117 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 0.477 -9.153 -5.845 1.00 1.00 H new ATOM 390 N SER A 28 2.691 -4.558 -0.134 1.00 1.00 N ATOM 391 CA SER A 28 2.720 -3.379 0.770 1.00 1.00 C ATOM 392 C SER A 28 3.896 -3.456 1.738 1.00 1.00 C ATOM 393 O SER A 28 4.557 -4.468 1.844 1.00 1.00 O ATOM 394 CB SER A 28 1.385 -3.330 1.545 1.00 1.00 C ATOM 395 OG SER A 28 1.427 -2.106 2.267 1.00 1.00 O ATOM 0 H SER A 28 3.190 -5.379 0.210 1.00 1.00 H new ATOM 0 HA SER A 28 2.846 -2.471 0.180 1.00 1.00 H new ATOM 0 HB2 SER A 28 0.533 -3.359 0.866 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.287 -4.182 2.217 1.00 1.00 H new ATOM 0 HG SER A 28 0.602 -2.004 2.787 1.00 1.00 H new ATOM 401 N CYS A 29 4.126 -2.376 2.429 1.00 1.00 N ATOM 402 CA CYS A 29 5.232 -2.338 3.409 1.00 1.00 C ATOM 403 C CYS A 29 4.678 -2.311 4.830 1.00 1.00 C ATOM 404 O CYS A 29 3.528 -1.988 5.059 1.00 1.00 O ATOM 405 CB CYS A 29 6.094 -1.119 3.215 1.00 1.00 C ATOM 406 SG CYS A 29 7.281 -0.797 4.542 1.00 1.00 S ATOM 0 H CYS A 29 3.587 -1.513 2.352 1.00 1.00 H new ATOM 0 HA CYS A 29 5.834 -3.233 3.253 1.00 1.00 H new ATOM 0 HB2 CYS A 29 6.641 -1.225 2.278 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.446 -0.249 3.109 1.00 1.00 H new ATOM 411 N LYS A 30 5.556 -2.670 5.727 1.00 1.00 N ATOM 412 CA LYS A 30 5.228 -2.717 7.182 1.00 1.00 C ATOM 413 C LYS A 30 6.319 -1.958 7.950 1.00 1.00 C ATOM 414 O LYS A 30 7.496 -2.154 7.705 1.00 1.00 O ATOM 415 CB LYS A 30 5.161 -4.207 7.588 1.00 1.00 C ATOM 416 CG LYS A 30 4.857 -4.466 9.092 1.00 1.00 C ATOM 417 CD LYS A 30 3.380 -4.168 9.485 1.00 1.00 C ATOM 418 CE LYS A 30 3.149 -2.690 9.857 1.00 1.00 C ATOM 419 NZ LYS A 30 1.734 -2.497 10.279 1.00 1.00 N ATOM 0 H LYS A 30 6.514 -2.940 5.505 1.00 1.00 H new ATOM 0 HA LYS A 30 4.272 -2.245 7.410 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.394 -4.697 6.988 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.111 -4.679 7.338 1.00 1.00 H new ATOM 0 HG2 LYS A 30 5.085 -5.506 9.327 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.519 -3.849 9.700 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.727 -4.436 8.655 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.099 -4.799 10.328 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.823 -2.398 10.663 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.375 -2.050 9.004 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.579 -1.500 10.530 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.100 -2.760 9.498 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.533 -3.097 11.105 1.00 1.00 H new ATOM 433 N CYS A 31 5.895 -1.117 8.860 1.00 1.00 N ATOM 434 CA CYS A 31 6.843 -0.307 9.686 1.00 1.00 C ATOM 435 C CYS A 31 6.704 -0.677 11.158 1.00 1.00 C ATOM 436 O CYS A 31 5.758 -1.328 11.560 1.00 1.00 O ATOM 437 CB CYS A 31 6.526 1.167 9.487 1.00 1.00 C ATOM 438 SG CYS A 31 7.425 2.356 10.512 1.00 1.00 S ATOM 0 H CYS A 31 4.910 -0.955 9.069 1.00 1.00 H new ATOM 0 HA CYS A 31 7.868 -0.510 9.376 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.713 1.414 8.442 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.460 1.309 9.662 1.00 1.00 H new ATOM 443 N TYR A 32 7.671 -0.246 11.920 1.00 1.00 N ATOM 444 CA TYR A 32 7.724 -0.495 13.358 1.00 1.00 C ATOM 445 C TYR A 32 7.462 0.803 14.047 1.00 1.00 C ATOM 446 O TYR A 32 6.410 1.032 14.605 1.00 1.00 O ATOM 447 CB TYR A 32 9.108 -1.081 13.548 1.00 1.00 C ATOM 448 CG TYR A 32 9.046 -2.535 14.033 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.445 -3.493 13.237 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.586 -2.915 15.246 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.381 -4.806 13.641 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.521 -4.236 15.650 1.00 1.00 C ATOM 453 CZ TYR A 32 8.919 -5.186 14.852 1.00 1.00 C ATOM 454 OH TYR A 32 8.860 -6.503 15.261 1.00 1.00 O ATOM 0 H TYR A 32 8.460 0.296 11.568 1.00 1.00 H new ATOM 0 HA TYR A 32 6.987 -1.181 13.776 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.655 -1.034 12.607 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.662 -0.480 14.269 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.021 -3.206 12.286 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.060 -2.180 15.880 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.908 -5.542 13.008 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.946 -4.526 16.600 1.00 1.00 H new ATOM 0 HH TYR A 32 9.288 -6.593 16.138 1.00 1.00 H new ATOM 464 N GLY A 33 8.470 1.607 13.967 1.00 1.00 N ATOM 465 CA GLY A 33 8.527 2.907 14.508 1.00 1.00 C ATOM 466 C GLY A 33 7.655 4.003 13.867 1.00 1.00 C ATOM 467 O GLY A 33 8.122 5.108 13.666 1.00 1.00 O ATOM 0 H GLY A 33 9.331 1.346 13.486 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.257 2.841 15.562 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.564 3.240 14.465 1.00 1.00 H new ATOM 471 N CYS A 34 6.429 3.663 13.568 1.00 1.00 N ATOM 472 CA CYS A 34 5.458 4.599 12.947 1.00 1.00 C ATOM 473 C CYS A 34 4.203 4.690 13.831 1.00 1.00 C ATOM 474 O CYS A 34 3.098 4.387 13.429 1.00 1.00 O ATOM 475 CB CYS A 34 5.114 4.070 11.532 1.00 1.00 C ATOM 476 SG CYS A 34 6.422 4.093 10.282 1.00 1.00 S ATOM 0 H CYS A 34 6.050 2.732 13.739 1.00 1.00 H new ATOM 0 HA CYS A 34 5.880 5.600 12.859 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.766 3.042 11.634 1.00 1.00 H new ATOM 0 HB3 CYS A 34 4.276 4.654 11.151 1.00 1.00 H new HETATM 481 N NH2 A 35 4.342 5.112 15.058 1.00 1.00 N TER 484 NH2 A 35