USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 17 SER OG : rot -102:sc= 0.489 USER MOD Set 1.2: A 19 SER OG : rot 60:sc= 0.821 USER MOD Single : A 1 CYS N :NH3+ -150:sc= 0.0532 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -158:sc= -0.117 (180deg=-0.58) USER MOD Single : A 4 LYS NZ :NH3+ -138:sc= -2.64! (180deg=-5.47!) USER MOD Single : A 10 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.000206) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0151 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -108:sc= -0.192 (180deg=-0.832) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.254 7.083 0.854 1.00 0.00 N ATOM 2 CA CYS A 1 -7.020 6.305 0.557 1.00 0.00 C ATOM 3 C CYS A 1 -5.921 6.692 1.556 1.00 0.00 C ATOM 4 O CYS A 1 -5.787 7.841 1.930 1.00 0.00 O ATOM 5 CB CYS A 1 -6.528 6.610 -0.859 1.00 0.00 C ATOM 6 SG CYS A 1 -6.078 8.327 -1.215 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.089 6.527 0.581 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.295 7.293 1.872 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.241 7.974 0.317 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.248 5.242 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.659 5.983 -1.059 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.306 6.310 -1.561 1.00 0.00 H new ATOM 13 N LYS A 2 -5.170 5.697 1.950 1.00 0.00 N ATOM 14 CA LYS A 2 -4.045 5.874 2.920 1.00 0.00 C ATOM 15 C LYS A 2 -2.798 6.413 2.227 1.00 0.00 C ATOM 16 O LYS A 2 -2.362 5.897 1.217 1.00 0.00 O ATOM 17 CB LYS A 2 -3.750 4.513 3.571 1.00 0.00 C ATOM 18 CG LYS A 2 -4.747 4.066 4.682 1.00 0.00 C ATOM 19 CD LYS A 2 -6.258 4.149 4.338 1.00 0.00 C ATOM 20 CE LYS A 2 -6.851 5.570 4.495 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.732 6.011 5.914 1.00 0.00 N ATOM 0 H LYS A 2 -5.294 4.737 1.629 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.333 6.601 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.739 3.752 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.748 4.545 3.999 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.516 3.036 4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.566 4.676 5.567 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.408 3.813 3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.807 3.462 4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.326 6.268 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.897 5.573 4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.430 6.758 6.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.909 5.203 6.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.774 6.380 6.084 1.00 0.00 H new ATOM 35 N GLY A 3 -2.263 7.449 2.816 1.00 0.00 N ATOM 36 CA GLY A 3 -1.032 8.101 2.260 1.00 0.00 C ATOM 37 C GLY A 3 0.160 7.131 2.256 1.00 0.00 C ATOM 38 O GLY A 3 0.085 6.065 2.835 1.00 0.00 O ATOM 0 H GLY A 3 -2.627 7.878 3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.227 8.445 1.244 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.785 8.982 2.853 1.00 0.00 H new ATOM 42 N LYS A 4 1.227 7.526 1.606 1.00 0.00 N ATOM 43 CA LYS A 4 2.448 6.659 1.534 1.00 0.00 C ATOM 44 C LYS A 4 2.976 6.316 2.943 1.00 0.00 C ATOM 45 O LYS A 4 3.018 7.158 3.817 1.00 0.00 O ATOM 46 CB LYS A 4 3.524 7.410 0.718 1.00 0.00 C ATOM 47 CG LYS A 4 4.788 6.520 0.563 1.00 0.00 C ATOM 48 CD LYS A 4 5.889 7.163 -0.335 1.00 0.00 C ATOM 49 CE LYS A 4 6.458 8.492 0.222 1.00 0.00 C ATOM 50 NZ LYS A 4 5.428 9.568 0.248 1.00 0.00 N ATOM 0 H LYS A 4 1.307 8.418 1.118 1.00 0.00 H new ATOM 0 HA LYS A 4 2.197 5.716 1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.131 7.672 -0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.785 8.344 1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.205 6.319 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.497 5.559 0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.706 6.452 -0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.475 7.344 -1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.839 8.330 1.230 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.301 8.811 -0.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.851 10.461 -0.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.641 9.310 -0.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.072 9.685 1.218 1.00 0.00 H new ATOM 64 N GLY A 5 3.358 5.073 3.100 1.00 0.00 N ATOM 65 CA GLY A 5 3.897 4.568 4.401 1.00 0.00 C ATOM 66 C GLY A 5 2.819 4.385 5.479 1.00 0.00 C ATOM 67 O GLY A 5 3.152 4.135 6.622 1.00 0.00 O ATOM 0 H GLY A 5 3.318 4.370 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.397 3.614 4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.652 5.264 4.767 1.00 0.00 H new ATOM 71 N ALA A 6 1.569 4.513 5.101 1.00 0.00 N ATOM 72 CA ALA A 6 0.445 4.351 6.080 1.00 0.00 C ATOM 73 C ALA A 6 -0.106 2.906 6.038 1.00 0.00 C ATOM 74 O ALA A 6 -0.052 2.279 4.997 1.00 0.00 O ATOM 75 CB ALA A 6 -0.654 5.351 5.719 1.00 0.00 C ATOM 0 H ALA A 6 1.276 4.725 4.147 1.00 0.00 H new ATOM 0 HA ALA A 6 0.804 4.541 7.091 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.483 5.250 6.420 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.256 6.364 5.772 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.008 5.153 4.707 1.00 0.00 H new ATOM 81 N PRO A 7 -0.621 2.413 7.148 1.00 0.00 N ATOM 82 CA PRO A 7 -1.084 0.997 7.270 1.00 0.00 C ATOM 83 C PRO A 7 -2.204 0.621 6.277 1.00 0.00 C ATOM 84 O PRO A 7 -3.370 0.858 6.521 1.00 0.00 O ATOM 85 CB PRO A 7 -1.527 0.830 8.733 1.00 0.00 C ATOM 86 CG PRO A 7 -1.509 2.220 9.381 1.00 0.00 C ATOM 87 CD PRO A 7 -0.807 3.185 8.416 1.00 0.00 C ATOM 0 HA PRO A 7 -0.276 0.314 7.010 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.526 0.396 8.784 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.857 0.152 9.262 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.525 2.558 9.586 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.985 2.188 10.336 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.408 4.079 8.247 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.150 3.516 8.819 1.00 0.00 H new ATOM 95 N CYS A 8 -1.781 0.048 5.177 1.00 0.00 N ATOM 96 CA CYS A 8 -2.710 -0.400 4.088 1.00 0.00 C ATOM 97 C CYS A 8 -2.730 -1.923 3.923 1.00 0.00 C ATOM 98 O CYS A 8 -2.086 -2.659 4.646 1.00 0.00 O ATOM 99 CB CYS A 8 -2.256 0.210 2.792 1.00 0.00 C ATOM 100 SG CYS A 8 -0.520 -0.126 2.424 1.00 0.00 S ATOM 0 H CYS A 8 -0.797 -0.134 4.982 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.716 -0.079 4.358 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.874 -0.173 1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.412 1.288 2.830 1.00 0.00 H new ATOM 105 N ARG A 9 -3.502 -2.314 2.940 1.00 0.00 N ATOM 106 CA ARG A 9 -3.686 -3.736 2.566 1.00 0.00 C ATOM 107 C ARG A 9 -3.674 -3.841 1.031 1.00 0.00 C ATOM 108 O ARG A 9 -4.460 -3.233 0.319 1.00 0.00 O ATOM 109 CB ARG A 9 -5.038 -4.312 3.133 1.00 0.00 C ATOM 110 CG ARG A 9 -6.319 -3.479 2.831 1.00 0.00 C ATOM 111 CD ARG A 9 -6.395 -2.218 3.718 1.00 0.00 C ATOM 112 NE ARG A 9 -6.440 -2.669 5.145 1.00 0.00 N ATOM 113 CZ ARG A 9 -6.046 -1.905 6.134 1.00 0.00 C ATOM 114 NH1 ARG A 9 -5.592 -0.702 5.911 1.00 0.00 N ATOM 115 NH2 ARG A 9 -6.123 -2.385 7.344 1.00 0.00 N ATOM 0 H ARG A 9 -4.034 -1.667 2.359 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.875 -4.323 2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.179 -5.315 2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.941 -4.413 4.214 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.326 -3.187 1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.203 -4.095 2.996 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.530 -1.577 3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.281 -1.631 3.474 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.790 -3.604 5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.540 -0.345 4.957 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.289 -0.119 6.691 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.481 -3.328 7.497 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.825 -1.818 8.138 1.00 0.00 H new ATOM 129 N LYS A 10 -2.729 -4.645 0.607 1.00 0.00 N ATOM 130 CA LYS A 10 -2.473 -4.947 -0.843 1.00 0.00 C ATOM 131 C LYS A 10 -3.776 -5.511 -1.396 1.00 0.00 C ATOM 132 O LYS A 10 -4.139 -5.290 -2.536 1.00 0.00 O ATOM 133 CB LYS A 10 -1.386 -6.034 -1.025 1.00 0.00 C ATOM 134 CG LYS A 10 -0.010 -5.693 -0.396 1.00 0.00 C ATOM 135 CD LYS A 10 -0.060 -5.507 1.141 1.00 0.00 C ATOM 136 CE LYS A 10 -0.654 -6.733 1.861 1.00 0.00 C ATOM 137 NZ LYS A 10 -0.670 -6.480 3.329 1.00 0.00 N ATOM 0 H LYS A 10 -2.092 -5.129 1.239 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.137 -4.041 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.748 -6.965 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.247 -6.214 -2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.696 -6.488 -0.635 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.372 -4.780 -0.852 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.947 -5.322 1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.655 -4.625 1.379 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.665 -6.926 1.502 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.063 -7.621 1.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.723 -7.386 3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.199 -5.979 3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.497 -5.898 3.572 1.00 0.00 H new ATOM 151 N THR A 11 -4.397 -6.235 -0.496 1.00 0.00 N ATOM 152 CA THR A 11 -5.708 -6.927 -0.713 1.00 0.00 C ATOM 153 C THR A 11 -6.608 -6.156 -1.686 1.00 0.00 C ATOM 154 O THR A 11 -7.244 -6.736 -2.544 1.00 0.00 O ATOM 155 CB THR A 11 -6.404 -7.059 0.651 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.497 -7.810 1.446 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.663 -7.946 0.571 1.00 0.00 C ATOM 0 H THR A 11 -4.021 -6.382 0.441 1.00 0.00 H new ATOM 0 HA THR A 11 -5.524 -7.906 -1.156 1.00 0.00 H new ATOM 0 HB THR A 11 -6.671 -6.069 1.020 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.874 -7.936 2.342 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.124 -8.013 1.556 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.372 -7.509 -0.133 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.384 -8.944 0.233 1.00 0.00 H new ATOM 165 N MET A 12 -6.617 -4.861 -1.498 1.00 0.00 N ATOM 166 CA MET A 12 -7.443 -3.962 -2.362 1.00 0.00 C ATOM 167 C MET A 12 -6.680 -2.671 -2.673 1.00 0.00 C ATOM 168 O MET A 12 -7.244 -1.765 -3.258 1.00 0.00 O ATOM 169 CB MET A 12 -8.764 -3.640 -1.619 1.00 0.00 C ATOM 170 CG MET A 12 -8.469 -2.969 -0.256 1.00 0.00 C ATOM 171 SD MET A 12 -9.885 -2.459 0.752 1.00 0.00 S ATOM 172 CE MET A 12 -9.978 -0.736 0.204 1.00 0.00 C ATOM 0 H MET A 12 -6.081 -4.382 -0.774 1.00 0.00 H new ATOM 0 HA MET A 12 -7.662 -4.459 -3.307 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.380 -2.981 -2.230 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.334 -4.556 -1.464 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.867 -3.659 0.335 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.854 -2.088 -0.441 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.800 -0.236 0.715 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.042 -0.229 0.439 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.147 -0.705 -0.872 1.00 0.00 H new ATOM 182 N TYR A 13 -5.425 -2.631 -2.280 1.00 0.00 N ATOM 183 CA TYR A 13 -4.557 -1.431 -2.510 1.00 0.00 C ATOM 184 C TYR A 13 -5.317 -0.237 -1.932 1.00 0.00 C ATOM 185 O TYR A 13 -5.864 0.603 -2.620 1.00 0.00 O ATOM 186 CB TYR A 13 -4.303 -1.295 -4.029 1.00 0.00 C ATOM 187 CG TYR A 13 -3.566 -2.568 -4.477 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.236 -2.757 -4.150 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.220 -3.545 -5.203 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.573 -3.901 -4.540 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.557 -4.689 -5.593 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.230 -4.874 -5.265 1.00 0.00 C ATOM 193 OH TYR A 13 -1.568 -6.020 -5.654 1.00 0.00 O ATOM 0 H TYR A 13 -4.958 -3.399 -1.798 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.582 -1.504 -2.028 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.243 -1.184 -4.569 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.706 -0.408 -4.242 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.712 -2.001 -3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.259 -3.411 -5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.534 -4.036 -4.277 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.080 -5.445 -6.159 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.181 -6.598 -6.155 1.00 0.00 H new ATOM 203 N ASP A 14 -5.295 -0.250 -0.628 1.00 0.00 N ATOM 204 CA ASP A 14 -5.967 0.791 0.205 1.00 0.00 C ATOM 205 C ASP A 14 -5.156 2.089 0.296 1.00 0.00 C ATOM 206 O ASP A 14 -5.417 2.925 1.138 1.00 0.00 O ATOM 207 CB ASP A 14 -6.185 0.124 1.573 1.00 0.00 C ATOM 208 CG ASP A 14 -6.798 1.064 2.624 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.865 1.590 2.349 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.153 1.198 3.651 1.00 0.00 O ATOM 0 H ASP A 14 -4.819 -0.969 -0.083 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.911 1.112 -0.236 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.836 -0.741 1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.230 -0.248 1.943 1.00 0.00 H new ATOM 215 N CYS A 15 -4.197 2.213 -0.584 1.00 0.00 N ATOM 216 CA CYS A 15 -3.325 3.431 -0.608 1.00 0.00 C ATOM 217 C CYS A 15 -3.588 4.371 -1.783 1.00 0.00 C ATOM 218 O CYS A 15 -4.060 3.965 -2.828 1.00 0.00 O ATOM 219 CB CYS A 15 -1.888 2.997 -0.675 1.00 0.00 C ATOM 220 SG CYS A 15 -1.348 1.905 0.652 1.00 0.00 S ATOM 0 H CYS A 15 -3.976 1.516 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.555 3.986 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.722 2.493 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.257 3.886 -0.671 1.00 0.00 H new ATOM 225 N CYS A 16 -3.257 5.617 -1.547 1.00 0.00 N ATOM 226 CA CYS A 16 -3.426 6.684 -2.569 1.00 0.00 C ATOM 227 C CYS A 16 -2.401 6.391 -3.675 1.00 0.00 C ATOM 228 O CYS A 16 -2.631 6.653 -4.839 1.00 0.00 O ATOM 229 CB CYS A 16 -3.153 8.029 -1.901 1.00 0.00 C ATOM 230 SG CYS A 16 -4.197 8.474 -0.493 1.00 0.00 S ATOM 0 H CYS A 16 -2.866 5.942 -0.663 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.430 6.712 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.115 8.038 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.253 8.809 -2.656 1.00 0.00 H new ATOM 235 N SER A 17 -1.291 5.845 -3.237 1.00 0.00 N ATOM 236 CA SER A 17 -0.170 5.476 -4.149 1.00 0.00 C ATOM 237 C SER A 17 -0.616 4.285 -5.016 1.00 0.00 C ATOM 238 O SER A 17 -0.119 4.093 -6.110 1.00 0.00 O ATOM 239 CB SER A 17 1.047 5.096 -3.291 1.00 0.00 C ATOM 240 OG SER A 17 2.064 4.768 -4.228 1.00 0.00 O ATOM 0 H SER A 17 -1.115 5.635 -2.255 1.00 0.00 H new ATOM 0 HA SER A 17 0.098 6.307 -4.801 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.352 5.923 -2.649 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.823 4.252 -2.639 1.00 0.00 H new ATOM 0 HG SER A 17 2.147 3.794 -4.293 1.00 0.00 H new ATOM 246 N GLY A 18 -1.544 3.525 -4.483 1.00 0.00 N ATOM 247 CA GLY A 18 -2.081 2.331 -5.202 1.00 0.00 C ATOM 248 C GLY A 18 -1.137 1.124 -5.141 1.00 0.00 C ATOM 249 O GLY A 18 -1.528 0.028 -5.493 1.00 0.00 O ATOM 0 H GLY A 18 -1.957 3.687 -3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.043 2.056 -4.770 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.262 2.592 -6.245 1.00 0.00 H new ATOM 253 N SER A 19 0.074 1.360 -4.697 1.00 0.00 N ATOM 254 CA SER A 19 1.087 0.270 -4.588 1.00 0.00 C ATOM 255 C SER A 19 1.412 0.042 -3.107 1.00 0.00 C ATOM 256 O SER A 19 2.507 0.306 -2.645 1.00 0.00 O ATOM 257 CB SER A 19 2.336 0.705 -5.400 1.00 0.00 C ATOM 258 OG SER A 19 2.744 1.940 -4.826 1.00 0.00 O ATOM 0 H SER A 19 0.406 2.278 -4.401 1.00 0.00 H new ATOM 0 HA SER A 19 0.718 -0.673 -4.992 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.128 -0.041 -5.333 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.097 0.822 -6.457 1.00 0.00 H new ATOM 0 HG SER A 19 2.953 1.807 -3.878 1.00 0.00 H new ATOM 264 N CYS A 20 0.422 -0.449 -2.401 1.00 0.00 N ATOM 265 CA CYS A 20 0.610 -0.717 -0.946 1.00 0.00 C ATOM 266 C CYS A 20 1.732 -1.724 -0.672 1.00 0.00 C ATOM 267 O CYS A 20 1.737 -2.825 -1.188 1.00 0.00 O ATOM 268 CB CYS A 20 -0.706 -1.246 -0.337 1.00 0.00 C ATOM 269 SG CYS A 20 -0.596 -1.839 1.367 1.00 0.00 S ATOM 0 H CYS A 20 -0.502 -0.674 -2.769 1.00 0.00 H new ATOM 0 HA CYS A 20 0.894 0.228 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.450 -0.451 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.074 -2.059 -0.963 1.00 0.00 H new ATOM 274 N GLY A 21 2.647 -1.276 0.149 1.00 0.00 N ATOM 275 CA GLY A 21 3.836 -2.080 0.566 1.00 0.00 C ATOM 276 C GLY A 21 3.419 -3.454 1.097 1.00 0.00 C ATOM 277 O GLY A 21 2.426 -3.600 1.783 1.00 0.00 O ATOM 0 H GLY A 21 2.616 -0.345 0.565 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.509 -2.204 -0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.389 -1.543 1.336 1.00 0.00 H new ATOM 281 N ARG A 22 4.238 -4.401 0.739 1.00 0.00 N ATOM 282 CA ARG A 22 4.058 -5.835 1.117 1.00 0.00 C ATOM 283 C ARG A 22 4.157 -6.092 2.621 1.00 0.00 C ATOM 284 O ARG A 22 3.563 -7.033 3.113 1.00 0.00 O ATOM 285 CB ARG A 22 5.130 -6.698 0.384 1.00 0.00 C ATOM 286 CG ARG A 22 6.605 -6.437 0.846 1.00 0.00 C ATOM 287 CD ARG A 22 7.068 -4.980 0.629 1.00 0.00 C ATOM 288 NE ARG A 22 8.504 -4.874 1.039 1.00 0.00 N ATOM 289 CZ ARG A 22 9.484 -5.194 0.229 1.00 0.00 C ATOM 290 NH1 ARG A 22 9.241 -5.625 -0.980 1.00 0.00 N ATOM 291 NH2 ARG A 22 10.704 -5.067 0.671 1.00 0.00 N ATOM 0 H ARG A 22 5.068 -4.231 0.171 1.00 0.00 H new ATOM 0 HA ARG A 22 3.048 -6.111 0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.896 -7.752 0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.060 -6.508 -0.687 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.696 -6.685 1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.272 -7.107 0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.950 -4.697 -0.417 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.455 -4.296 1.216 1.00 0.00 H new ATOM 0 HE ARG A 22 8.727 -4.543 1.978 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.278 -5.716 -1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.014 -5.870 -1.599 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.870 -4.728 1.619 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.492 -5.306 0.069 1.00 0.00 H new ATOM 305 N ARG A 23 4.894 -5.256 3.308 1.00 0.00 N ATOM 306 CA ARG A 23 5.040 -5.446 4.781 1.00 0.00 C ATOM 307 C ARG A 23 3.824 -4.922 5.557 1.00 0.00 C ATOM 308 O ARG A 23 3.705 -5.195 6.735 1.00 0.00 O ATOM 309 CB ARG A 23 6.384 -4.749 5.200 1.00 0.00 C ATOM 310 CG ARG A 23 6.485 -3.222 4.919 1.00 0.00 C ATOM 311 CD ARG A 23 5.577 -2.385 5.836 1.00 0.00 C ATOM 312 NE ARG A 23 5.980 -2.645 7.257 1.00 0.00 N ATOM 313 CZ ARG A 23 5.115 -2.833 8.226 1.00 0.00 C ATOM 314 NH1 ARG A 23 3.826 -2.803 8.012 1.00 0.00 N ATOM 315 NH2 ARG A 23 5.589 -3.052 9.420 1.00 0.00 N ATOM 0 H ARG A 23 5.396 -4.459 2.917 1.00 0.00 H new ATOM 0 HA ARG A 23 5.080 -6.506 5.030 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.535 -4.911 6.267 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.204 -5.247 4.682 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.519 -2.901 5.048 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.219 -3.030 3.879 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.673 -1.325 5.601 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.531 -2.652 5.682 1.00 0.00 H new ATOM 0 HE ARG A 23 6.975 -2.677 7.481 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.469 -2.630 7.072 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.177 -2.953 8.785 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.597 -3.072 9.573 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.952 -3.203 10.202 1.00 0.00 H new ATOM 329 N GLY A 24 2.959 -4.194 4.883 1.00 0.00 N ATOM 330 CA GLY A 24 1.733 -3.642 5.547 1.00 0.00 C ATOM 331 C GLY A 24 1.594 -2.117 5.501 1.00 0.00 C ATOM 332 O GLY A 24 0.630 -1.601 6.033 1.00 0.00 O ATOM 0 H GLY A 24 3.052 -3.958 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.855 -4.085 5.077 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.731 -3.959 6.590 1.00 0.00 H new ATOM 336 N LYS A 25 2.526 -1.437 4.880 1.00 0.00 N ATOM 337 CA LYS A 25 2.443 0.065 4.802 1.00 0.00 C ATOM 338 C LYS A 25 2.313 0.453 3.345 1.00 0.00 C ATOM 339 O LYS A 25 2.526 -0.378 2.491 1.00 0.00 O ATOM 340 CB LYS A 25 3.717 0.719 5.383 1.00 0.00 C ATOM 341 CG LYS A 25 3.887 0.395 6.882 1.00 0.00 C ATOM 342 CD LYS A 25 2.719 0.990 7.697 1.00 0.00 C ATOM 343 CE LYS A 25 2.874 0.640 9.181 1.00 0.00 C ATOM 344 NZ LYS A 25 1.740 1.228 9.949 1.00 0.00 N ATOM 0 H LYS A 25 3.340 -1.850 4.424 1.00 0.00 H new ATOM 0 HA LYS A 25 1.585 0.408 5.380 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.590 0.368 4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.667 1.799 5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.926 -0.685 7.025 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.833 0.798 7.243 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.694 2.073 7.572 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.771 0.604 7.322 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.893 -0.442 9.311 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.822 1.023 9.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.083 2.029 10.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.008 1.560 9.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.336 0.506 10.579 1.00 0.00 H new ATOM 358 N CYS A 26 1.969 1.688 3.092 1.00 0.00 N ATOM 359 CA CYS A 26 1.817 2.146 1.679 1.00 0.00 C ATOM 360 C CYS A 26 3.119 2.460 0.937 1.00 0.00 C ATOM 361 O CYS A 26 4.163 2.672 1.522 1.00 0.00 O ATOM 362 CB CYS A 26 0.923 3.375 1.676 1.00 0.00 C ATOM 363 SG CYS A 26 -0.795 3.124 2.161 1.00 0.00 S ATOM 0 H CYS A 26 1.787 2.399 3.801 1.00 0.00 H new ATOM 0 HA CYS A 26 1.385 1.307 1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.361 4.117 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.935 3.803 0.674 1.00 0.00 H new HETATM 368 N NH2 A 27 3.077 2.495 -0.370 1.00 0.00 N TER 371 NH2 A 27