USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 170 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 17 THR OG1 : rot -22:sc= 0.769 USER MOD Set 1.2: A 19 SER OG : rot 57:sc= 0.677 USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= 0.107 (180deg=-0.414) USER MOD Single : A 4 LYS NZ :NH3+ -140:sc= -1.33 (180deg=-4.54!) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= -0.196 (180deg=-0.421) USER MOD Single : A 9 SER OG : rot 170:sc= 0 USER MOD Single : A 12 MET CE :methyl 162:sc= -0.109 (180deg=-0.579) USER MOD Single : A 13 TYR OH : rot -51:sc= 0.486 USER MOD Single : A 16 CYS SG : rot 44:sc= 0.713 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N LYS A 2 19.401 -1.973 5.245 1.00 0.00 N ATOM 14 CA LYS A 2 19.396 -0.560 5.771 1.00 0.00 C ATOM 15 C LYS A 2 18.049 0.103 6.094 1.00 0.00 C ATOM 16 O LYS A 2 17.033 -0.140 5.477 1.00 0.00 O ATOM 17 CB LYS A 2 20.131 0.351 4.772 1.00 0.00 C ATOM 18 CG LYS A 2 21.666 0.258 4.917 1.00 0.00 C ATOM 19 CD LYS A 2 22.264 -1.152 4.724 1.00 0.00 C ATOM 20 CE LYS A 2 21.946 -1.718 3.339 1.00 0.00 C ATOM 21 NZ LYS A 2 22.515 -0.842 2.278 1.00 0.00 N ATOM 0 HA LYS A 2 19.883 -0.666 6.740 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.847 0.077 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.815 1.383 4.924 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.124 0.931 4.192 1.00 0.00 H new ATOM 0 HG3 LYS A 2 21.943 0.620 5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.345 -1.111 4.861 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.871 -1.821 5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.355 -2.724 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 2 20.867 -1.800 3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.488 -1.340 1.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 21.955 0.032 2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.500 -0.606 2.514 1.00 0.00 H new ATOM 35 N GLY A 3 18.117 0.955 7.086 1.00 0.00 N ATOM 36 CA GLY A 3 16.917 1.711 7.561 1.00 0.00 C ATOM 37 C GLY A 3 16.614 2.845 6.579 1.00 0.00 C ATOM 38 O GLY A 3 17.502 3.295 5.882 1.00 0.00 O ATOM 0 H GLY A 3 18.974 1.163 7.598 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.059 1.043 7.639 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.098 2.115 8.557 1.00 0.00 H new ATOM 42 N LYS A 4 15.376 3.272 6.563 1.00 0.00 N ATOM 43 CA LYS A 4 14.911 4.363 5.663 1.00 0.00 C ATOM 44 C LYS A 4 15.769 5.623 5.879 1.00 0.00 C ATOM 45 O LYS A 4 15.830 6.149 6.974 1.00 0.00 O ATOM 46 CB LYS A 4 13.403 4.553 6.005 1.00 0.00 C ATOM 47 CG LYS A 4 12.646 5.588 5.134 1.00 0.00 C ATOM 48 CD LYS A 4 13.203 7.002 5.339 1.00 0.00 C ATOM 49 CE LYS A 4 12.364 8.025 4.554 1.00 0.00 C ATOM 50 NZ LYS A 4 12.406 7.718 3.096 1.00 0.00 N ATOM 0 H LYS A 4 14.644 2.891 7.162 1.00 0.00 H new ATOM 0 HA LYS A 4 15.019 4.135 4.603 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.903 3.589 5.910 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.320 4.854 7.049 1.00 0.00 H new ATOM 0 HG2 LYS A 4 12.728 5.311 4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.586 5.572 5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.196 7.253 6.400 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.241 7.043 5.009 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.333 8.007 4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.744 9.031 4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.479 8.604 2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.231 7.119 2.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.537 7.216 2.822 1.00 0.00 H new ATOM 64 N GLY A 5 16.405 6.057 4.816 1.00 0.00 N ATOM 65 CA GLY A 5 17.278 7.273 4.861 1.00 0.00 C ATOM 66 C GLY A 5 18.774 6.940 4.783 1.00 0.00 C ATOM 67 O GLY A 5 19.585 7.830 4.613 1.00 0.00 O ATOM 0 H GLY A 5 16.354 5.610 3.901 1.00 0.00 H new ATOM 0 HA2 GLY A 5 17.015 7.933 4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 5 17.081 7.821 5.782 1.00 0.00 H new ATOM 71 N ALA A 6 19.093 5.675 4.904 1.00 0.00 N ATOM 72 CA ALA A 6 20.521 5.223 4.849 1.00 0.00 C ATOM 73 C ALA A 6 20.893 4.776 3.432 1.00 0.00 C ATOM 74 O ALA A 6 20.035 4.656 2.582 1.00 0.00 O ATOM 75 CB ALA A 6 20.698 4.068 5.840 1.00 0.00 C ATOM 0 H ALA A 6 18.416 4.925 5.041 1.00 0.00 H new ATOM 0 HA ALA A 6 21.180 6.049 5.117 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.732 3.723 5.816 1.00 0.00 H new ATOM 0 HB2 ALA A 6 20.453 4.410 6.845 1.00 0.00 H new ATOM 0 HB3 ALA A 6 20.035 3.247 5.565 1.00 0.00 H new ATOM 81 N LYS A 7 22.161 4.535 3.215 1.00 0.00 N ATOM 82 CA LYS A 7 22.653 4.095 1.870 1.00 0.00 C ATOM 83 C LYS A 7 21.755 3.018 1.232 1.00 0.00 C ATOM 84 O LYS A 7 21.463 2.014 1.854 1.00 0.00 O ATOM 85 CB LYS A 7 24.101 3.572 2.046 1.00 0.00 C ATOM 86 CG LYS A 7 24.139 2.383 3.042 1.00 0.00 C ATOM 87 CD LYS A 7 25.596 1.917 3.231 1.00 0.00 C ATOM 88 CE LYS A 7 25.633 0.707 4.183 1.00 0.00 C ATOM 89 NZ LYS A 7 25.057 1.070 5.509 1.00 0.00 N ATOM 0 H LYS A 7 22.889 4.626 3.923 1.00 0.00 H new ATOM 0 HA LYS A 7 22.627 4.944 1.187 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.499 3.257 1.081 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.742 4.376 2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.715 2.684 4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.529 1.561 2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 7 26.030 1.648 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 7 26.199 2.730 3.636 1.00 0.00 H new ATOM 0 HE2 LYS A 7 25.072 -0.121 3.750 1.00 0.00 H new ATOM 0 HE3 LYS A 7 26.661 0.365 4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.256 0.312 6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 25.484 1.958 5.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.028 1.194 5.419 1.00 0.00 H new ATOM 103 N CYS A 8 21.335 3.268 0.016 1.00 0.00 N ATOM 104 CA CYS A 8 20.457 2.277 -0.689 1.00 0.00 C ATOM 105 C CYS A 8 20.963 1.894 -2.089 1.00 0.00 C ATOM 106 O CYS A 8 22.011 2.337 -2.519 1.00 0.00 O ATOM 107 CB CYS A 8 19.076 2.867 -0.821 1.00 0.00 C ATOM 108 SG CYS A 8 18.798 4.290 -1.899 1.00 0.00 S ATOM 0 H CYS A 8 21.559 4.108 -0.517 1.00 0.00 H new ATOM 0 HA CYS A 8 20.459 1.366 -0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.415 2.070 -1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.748 3.150 0.179 1.00 0.00 H new ATOM 113 N SER A 9 20.178 1.070 -2.747 1.00 0.00 N ATOM 114 CA SER A 9 20.508 0.592 -4.125 1.00 0.00 C ATOM 115 C SER A 9 19.211 0.460 -4.941 1.00 0.00 C ATOM 116 O SER A 9 18.322 -0.280 -4.572 1.00 0.00 O ATOM 117 CB SER A 9 21.209 -0.768 -4.016 1.00 0.00 C ATOM 118 OG SER A 9 21.455 -1.152 -5.363 1.00 0.00 O ATOM 0 H SER A 9 19.303 0.702 -2.375 1.00 0.00 H new ATOM 0 HA SER A 9 21.167 1.301 -4.627 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.137 -0.692 -3.449 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.582 -1.498 -3.504 1.00 0.00 H new ATOM 0 HG SER A 9 22.044 -1.935 -5.378 1.00 0.00 H new ATOM 124 N ARG A 10 19.132 1.184 -6.029 1.00 0.00 N ATOM 125 CA ARG A 10 17.906 1.120 -6.890 1.00 0.00 C ATOM 126 C ARG A 10 17.995 -0.037 -7.903 1.00 0.00 C ATOM 127 O ARG A 10 17.241 -0.096 -8.855 1.00 0.00 O ATOM 128 CB ARG A 10 17.747 2.467 -7.616 1.00 0.00 C ATOM 129 CG ARG A 10 18.980 2.779 -8.472 1.00 0.00 C ATOM 130 CD ARG A 10 18.791 4.129 -9.168 1.00 0.00 C ATOM 131 NE ARG A 10 17.629 4.051 -10.114 1.00 0.00 N ATOM 132 CZ ARG A 10 16.430 4.488 -9.809 1.00 0.00 C ATOM 133 NH1 ARG A 10 16.179 5.021 -8.642 1.00 0.00 N ATOM 134 NH2 ARG A 10 15.495 4.371 -10.711 1.00 0.00 N ATOM 0 H ARG A 10 19.861 1.816 -6.360 1.00 0.00 H new ATOM 0 HA ARG A 10 17.035 0.931 -6.263 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.859 2.441 -8.247 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.596 3.262 -6.886 1.00 0.00 H new ATOM 0 HG2 ARG A 10 19.873 2.802 -7.847 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.129 1.994 -9.213 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.618 4.910 -8.427 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.697 4.399 -9.711 1.00 0.00 H new ATOM 0 HE ARG A 10 17.778 3.640 -11.036 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.922 5.103 -7.948 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.240 5.355 -8.425 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.709 3.951 -11.616 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.550 4.699 -10.511 1.00 0.00 H new ATOM 148 N LEU A 11 18.928 -0.921 -7.647 1.00 0.00 N ATOM 149 CA LEU A 11 19.168 -2.118 -8.516 1.00 0.00 C ATOM 150 C LEU A 11 19.306 -3.370 -7.632 1.00 0.00 C ATOM 151 O LEU A 11 19.497 -4.458 -8.140 1.00 0.00 O ATOM 152 CB LEU A 11 20.470 -1.920 -9.328 1.00 0.00 C ATOM 153 CG LEU A 11 20.401 -0.673 -10.254 1.00 0.00 C ATOM 154 CD1 LEU A 11 21.762 -0.516 -10.964 1.00 0.00 C ATOM 155 CD2 LEU A 11 19.312 -0.852 -11.340 1.00 0.00 C ATOM 0 H LEU A 11 19.554 -0.860 -6.844 1.00 0.00 H new ATOM 0 HA LEU A 11 18.329 -2.241 -9.201 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.311 -1.815 -8.643 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.659 -2.808 -9.931 1.00 0.00 H new ATOM 0 HG LEU A 11 20.162 0.201 -9.648 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.732 0.355 -11.619 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.547 -0.384 -10.220 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.969 -1.408 -11.556 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.283 0.033 -11.975 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.544 -1.727 -11.947 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.341 -0.988 -10.863 1.00 0.00 H new ATOM 167 N MET A 12 19.206 -3.178 -6.338 1.00 0.00 N ATOM 168 CA MET A 12 19.325 -4.316 -5.369 1.00 0.00 C ATOM 169 C MET A 12 18.314 -4.143 -4.246 1.00 0.00 C ATOM 170 O MET A 12 17.752 -5.106 -3.760 1.00 0.00 O ATOM 171 CB MET A 12 20.729 -4.354 -4.739 1.00 0.00 C ATOM 172 CG MET A 12 21.828 -4.581 -5.786 1.00 0.00 C ATOM 173 SD MET A 12 23.531 -4.564 -5.170 1.00 0.00 S ATOM 174 CE MET A 12 23.383 -5.886 -3.940 1.00 0.00 C ATOM 0 H MET A 12 19.045 -2.268 -5.906 1.00 0.00 H new ATOM 0 HA MET A 12 19.142 -5.241 -5.916 1.00 0.00 H new ATOM 0 HB2 MET A 12 20.916 -3.416 -4.216 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.770 -5.148 -3.994 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.648 -5.541 -6.270 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.733 -3.814 -6.555 1.00 0.00 H new ATOM 0 HE1 MET A 12 24.376 -6.250 -3.676 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.889 -5.500 -3.048 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.795 -6.705 -4.355 1.00 0.00 H new ATOM 184 N TYR A 13 18.129 -2.899 -3.880 1.00 0.00 N ATOM 185 CA TYR A 13 17.180 -2.518 -2.790 1.00 0.00 C ATOM 186 C TYR A 13 17.615 -3.273 -1.536 1.00 0.00 C ATOM 187 O TYR A 13 16.902 -4.056 -0.939 1.00 0.00 O ATOM 188 CB TYR A 13 15.745 -2.889 -3.227 1.00 0.00 C ATOM 189 CG TYR A 13 15.413 -2.066 -4.481 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.710 -2.534 -5.747 1.00 0.00 C ATOM 191 CD2 TYR A 13 14.814 -0.830 -4.348 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.412 -1.775 -6.859 1.00 0.00 C ATOM 193 CE2 TYR A 13 14.516 -0.071 -5.458 1.00 0.00 C ATOM 194 CZ TYR A 13 14.814 -0.538 -6.722 1.00 0.00 C ATOM 195 OH TYR A 13 14.517 0.225 -7.833 1.00 0.00 O ATOM 0 H TYR A 13 18.612 -2.108 -4.306 1.00 0.00 H new ATOM 0 HA TYR A 13 17.190 -1.448 -2.584 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.673 -3.956 -3.439 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.034 -2.674 -2.429 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.178 -3.500 -5.866 1.00 0.00 H new ATOM 0 HD2 TYR A 13 14.577 -0.454 -3.364 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.648 -2.151 -7.844 1.00 0.00 H new ATOM 0 HE2 TYR A 13 14.047 0.894 -5.339 1.00 0.00 H new ATOM 0 HH TYR A 13 15.311 0.295 -8.404 1.00 0.00 H new ATOM 205 N ASP A 14 18.839 -2.953 -1.211 1.00 0.00 N ATOM 206 CA ASP A 14 19.556 -3.521 -0.030 1.00 0.00 C ATOM 207 C ASP A 14 18.896 -2.992 1.263 1.00 0.00 C ATOM 208 O ASP A 14 19.202 -3.398 2.368 1.00 0.00 O ATOM 209 CB ASP A 14 21.013 -3.067 -0.174 1.00 0.00 C ATOM 210 CG ASP A 14 21.991 -3.694 0.846 1.00 0.00 C ATOM 211 OD1 ASP A 14 21.594 -4.570 1.599 1.00 0.00 O ATOM 212 OD2 ASP A 14 23.125 -3.243 0.806 1.00 0.00 O ATOM 0 H ASP A 14 19.398 -2.287 -1.744 1.00 0.00 H new ATOM 0 HA ASP A 14 19.510 -4.609 0.021 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.356 -3.308 -1.180 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.052 -1.982 -0.075 1.00 0.00 H new ATOM 217 N CYS A 15 17.992 -2.077 1.051 1.00 0.00 N ATOM 218 CA CYS A 15 17.233 -1.436 2.153 1.00 0.00 C ATOM 219 C CYS A 15 16.177 -2.363 2.734 1.00 0.00 C ATOM 220 O CYS A 15 15.517 -3.091 2.017 1.00 0.00 O ATOM 221 CB CYS A 15 16.558 -0.207 1.613 1.00 0.00 C ATOM 222 SG CYS A 15 17.652 1.083 0.993 1.00 0.00 S ATOM 0 H CYS A 15 17.742 -1.737 0.122 1.00 0.00 H new ATOM 0 HA CYS A 15 17.933 -1.188 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.889 -0.508 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.936 0.218 2.401 1.00 0.00 H new ATOM 227 N CYS A 16 16.069 -2.296 4.033 1.00 0.00 N ATOM 228 CA CYS A 16 15.079 -3.120 4.777 1.00 0.00 C ATOM 229 C CYS A 16 13.684 -2.756 4.246 1.00 0.00 C ATOM 230 O CYS A 16 12.849 -3.612 4.025 1.00 0.00 O ATOM 231 CB CYS A 16 15.182 -2.785 6.255 1.00 0.00 C ATOM 232 SG CYS A 16 16.765 -3.060 7.086 1.00 0.00 S ATOM 0 H CYS A 16 16.640 -1.690 4.622 1.00 0.00 H new ATOM 0 HA CYS A 16 15.263 -4.186 4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.920 -1.734 6.377 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.424 -3.366 6.781 1.00 0.00 H new ATOM 0 HG CYS A 16 17.732 -2.626 6.333 1.00 0.00 H new ATOM 237 N THR A 17 13.501 -1.470 4.061 1.00 0.00 N ATOM 238 CA THR A 17 12.206 -0.921 3.544 1.00 0.00 C ATOM 239 C THR A 17 12.040 -1.075 2.022 1.00 0.00 C ATOM 240 O THR A 17 11.096 -0.611 1.413 1.00 0.00 O ATOM 241 CB THR A 17 12.144 0.573 3.996 1.00 0.00 C ATOM 242 OG1 THR A 17 10.936 1.108 3.472 1.00 0.00 O ATOM 243 CG2 THR A 17 13.280 1.421 3.379 1.00 0.00 C ATOM 0 H THR A 17 14.211 -0.762 4.251 1.00 0.00 H new ATOM 0 HA THR A 17 11.373 -1.491 3.956 1.00 0.00 H new ATOM 0 HB THR A 17 12.222 0.605 5.083 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.639 0.563 2.714 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.193 2.451 3.724 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.244 1.016 3.686 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.205 1.394 2.292 1.00 0.00 H new ATOM 251 N GLY A 18 13.015 -1.750 1.497 1.00 0.00 N ATOM 252 CA GLY A 18 13.137 -2.073 0.040 1.00 0.00 C ATOM 253 C GLY A 18 12.696 -0.970 -0.926 1.00 0.00 C ATOM 254 O GLY A 18 11.813 -1.198 -1.731 1.00 0.00 O ATOM 0 H GLY A 18 13.787 -2.118 2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.177 -2.321 -0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.548 -2.967 -0.165 1.00 0.00 H new ATOM 258 N SER A 19 13.304 0.184 -0.832 1.00 0.00 N ATOM 259 CA SER A 19 12.922 1.307 -1.744 1.00 0.00 C ATOM 260 C SER A 19 14.034 2.359 -1.823 1.00 0.00 C ATOM 261 O SER A 19 13.990 3.364 -1.141 1.00 0.00 O ATOM 262 CB SER A 19 11.592 1.922 -1.212 1.00 0.00 C ATOM 263 OG SER A 19 11.866 2.304 0.131 1.00 0.00 O ATOM 0 H SER A 19 14.046 0.399 -0.166 1.00 0.00 H new ATOM 0 HA SER A 19 12.778 0.934 -2.758 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.288 2.781 -1.811 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.778 1.198 -1.257 1.00 0.00 H new ATOM 0 HG SER A 19 12.623 2.926 0.146 1.00 0.00 H new ATOM 269 N CYS A 20 15.013 2.114 -2.660 1.00 0.00 N ATOM 270 CA CYS A 20 16.123 3.099 -2.774 1.00 0.00 C ATOM 271 C CYS A 20 15.657 4.401 -3.441 1.00 0.00 C ATOM 272 O CYS A 20 15.011 4.385 -4.471 1.00 0.00 O ATOM 273 CB CYS A 20 17.246 2.463 -3.580 1.00 0.00 C ATOM 274 SG CYS A 20 18.773 3.420 -3.720 1.00 0.00 S ATOM 0 H CYS A 20 15.088 1.290 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 20 16.473 3.360 -1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.486 1.499 -3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.875 2.262 -4.585 1.00 0.00 H new ATOM 279 N ARG A 21 16.017 5.484 -2.802 1.00 0.00 N ATOM 280 CA ARG A 21 15.662 6.854 -3.280 1.00 0.00 C ATOM 281 C ARG A 21 16.929 7.620 -3.691 1.00 0.00 C ATOM 282 O ARG A 21 17.397 8.502 -2.995 1.00 0.00 O ATOM 283 CB ARG A 21 14.920 7.598 -2.140 1.00 0.00 C ATOM 284 CG ARG A 21 13.643 6.818 -1.752 1.00 0.00 C ATOM 285 CD ARG A 21 12.890 7.521 -0.602 1.00 0.00 C ATOM 286 NE ARG A 21 13.747 7.535 0.628 1.00 0.00 N ATOM 287 CZ ARG A 21 14.516 8.547 0.951 1.00 0.00 C ATOM 288 NH1 ARG A 21 14.579 9.612 0.197 1.00 0.00 N ATOM 289 NH2 ARG A 21 15.213 8.458 2.049 1.00 0.00 N ATOM 0 H ARG A 21 16.561 5.474 -1.939 1.00 0.00 H new ATOM 0 HA ARG A 21 15.014 6.786 -4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.573 7.699 -1.273 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.658 8.606 -2.461 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.989 6.731 -2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.909 5.805 -1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.635 8.541 -0.891 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.953 7.003 -0.398 1.00 0.00 H new ATOM 0 HE ARG A 21 13.731 6.720 1.242 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.025 9.665 -0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.182 10.390 0.463 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.150 7.620 2.627 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.822 9.227 2.330 1.00 0.00 H new ATOM 303 N SER A 22 17.442 7.218 -4.829 1.00 0.00 N ATOM 304 CA SER A 22 18.673 7.819 -5.443 1.00 0.00 C ATOM 305 C SER A 22 19.913 7.677 -4.558 1.00 0.00 C ATOM 306 O SER A 22 20.961 8.209 -4.873 1.00 0.00 O ATOM 307 CB SER A 22 18.416 9.321 -5.734 1.00 0.00 C ATOM 308 OG SER A 22 17.305 9.314 -6.620 1.00 0.00 O ATOM 0 H SER A 22 17.039 6.463 -5.383 1.00 0.00 H new ATOM 0 HA SER A 22 18.875 7.272 -6.364 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.194 9.872 -4.820 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.286 9.794 -6.189 1.00 0.00 H new ATOM 0 HG SER A 22 17.070 10.235 -6.858 1.00 0.00 H new ATOM 314 N GLY A 23 19.751 6.959 -3.477 1.00 0.00 N ATOM 315 CA GLY A 23 20.884 6.745 -2.533 1.00 0.00 C ATOM 316 C GLY A 23 20.439 6.651 -1.071 1.00 0.00 C ATOM 317 O GLY A 23 21.254 6.343 -0.223 1.00 0.00 O ATOM 0 H GLY A 23 18.876 6.509 -3.207 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.409 5.829 -2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.596 7.564 -2.638 1.00 0.00 H new ATOM 321 N LYS A 24 19.179 6.914 -0.808 1.00 0.00 N ATOM 322 CA LYS A 24 18.671 6.840 0.602 1.00 0.00 C ATOM 323 C LYS A 24 17.485 5.874 0.650 1.00 0.00 C ATOM 324 O LYS A 24 16.606 5.937 -0.183 1.00 0.00 O ATOM 325 CB LYS A 24 18.224 8.237 1.065 1.00 0.00 C ATOM 326 CG LYS A 24 19.419 9.209 1.048 1.00 0.00 C ATOM 327 CD LYS A 24 18.945 10.590 1.544 1.00 0.00 C ATOM 328 CE LYS A 24 20.128 11.570 1.540 1.00 0.00 C ATOM 329 NZ LYS A 24 19.676 12.905 2.022 1.00 0.00 N ATOM 0 H LYS A 24 18.483 7.176 -1.506 1.00 0.00 H new ATOM 0 HA LYS A 24 19.462 6.485 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.434 8.609 0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.807 8.179 2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.220 8.834 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.825 9.289 0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.147 10.964 0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.533 10.505 2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.927 11.193 2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.538 11.656 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.479 13.566 2.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.928 13.265 1.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.305 12.817 2.990 1.00 0.00 H new ATOM 343 N CYS A 25 17.471 5.009 1.628 1.00 0.00 N ATOM 344 CA CYS A 25 16.366 4.020 1.752 1.00 0.00 C ATOM 345 C CYS A 25 14.966 4.593 1.950 1.00 0.00 C ATOM 346 O CYS A 25 14.760 5.612 2.577 1.00 0.00 O ATOM 347 CB CYS A 25 16.722 3.099 2.899 1.00 0.00 C ATOM 348 SG CYS A 25 18.179 2.055 2.681 1.00 0.00 S ATOM 0 H CYS A 25 18.186 4.946 2.353 1.00 0.00 H new ATOM 0 HA CYS A 25 16.294 3.506 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.871 3.708 3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.866 2.452 3.094 1.00 0.00 H new