USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -157:sc= 0.863 (180deg=0.492) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 0.732 (180deg=0.224) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0951 USER MOD Single : A 9 SER OG : rot 180:sc= -0.134 USER MOD Single : A 13 TYR OH : rot 38:sc= 0.212 USER MOD Single : A 14 ASN : amide:sc= -4.9! C(o=-4.9!,f=-2.3!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.157 USER MOD Single : A 22 SER OG : rot -71:sc= 1.1 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.392 6.872 -5.662 1.00 0.00 N ATOM 2 CA CYS A 1 -3.732 5.807 -4.854 1.00 0.00 C ATOM 3 C CYS A 1 -3.795 6.159 -3.366 1.00 0.00 C ATOM 4 O CYS A 1 -4.555 7.013 -2.955 1.00 0.00 O ATOM 5 CB CYS A 1 -2.286 5.781 -5.339 1.00 0.00 C ATOM 6 SG CYS A 1 -1.566 7.434 -5.189 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.694 6.478 -6.576 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.222 7.233 -5.149 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.721 7.650 -5.825 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.217 4.838 -4.971 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.708 5.067 -4.753 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.246 5.448 -6.376 1.00 0.00 H new ATOM 13 N LYS A 2 -3.003 5.510 -2.552 1.00 0.00 N ATOM 14 CA LYS A 2 -3.031 5.821 -1.092 1.00 0.00 C ATOM 15 C LYS A 2 -2.043 6.948 -0.771 1.00 0.00 C ATOM 16 O LYS A 2 -2.425 8.060 -0.466 1.00 0.00 O ATOM 17 CB LYS A 2 -2.609 4.531 -0.371 1.00 0.00 C ATOM 18 CG LYS A 2 -3.172 3.301 -1.088 1.00 0.00 C ATOM 19 CD LYS A 2 -4.698 3.365 -1.110 1.00 0.00 C ATOM 20 CE LYS A 2 -5.250 1.955 -1.322 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.958 1.621 -0.055 1.00 0.00 N ATOM 0 H LYS A 2 -2.343 4.784 -2.832 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.021 6.151 -0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.521 4.469 -0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.964 4.552 0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.787 3.255 -2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.845 2.393 -0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.071 3.779 -0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.036 4.026 -1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.929 1.922 -2.174 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.449 1.244 -1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.364 0.666 -0.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.285 1.654 0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.720 2.310 0.109 1.00 0.00 H new ATOM 35 N GLY A 3 -0.773 6.658 -0.831 1.00 0.00 N ATOM 36 CA GLY A 3 0.257 7.689 -0.524 1.00 0.00 C ATOM 37 C GLY A 3 1.287 7.078 0.427 1.00 0.00 C ATOM 38 O GLY A 3 0.969 6.729 1.543 1.00 0.00 O ATOM 0 H GLY A 3 -0.402 5.742 -1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.741 8.026 -1.441 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.207 8.564 -0.069 1.00 0.00 H new ATOM 42 N THR A 4 2.514 6.935 -0.005 1.00 0.00 N ATOM 43 CA THR A 4 3.549 6.336 0.881 1.00 0.00 C ATOM 44 C THR A 4 3.393 6.859 2.304 1.00 0.00 C ATOM 45 O THR A 4 3.601 8.024 2.583 1.00 0.00 O ATOM 46 CB THR A 4 4.884 6.751 0.270 1.00 0.00 C ATOM 47 OG1 THR A 4 4.672 7.763 -0.705 1.00 0.00 O ATOM 48 CG2 THR A 4 5.523 5.525 -0.384 1.00 0.00 C ATOM 0 H THR A 4 2.841 7.208 -0.932 1.00 0.00 H new ATOM 0 HA THR A 4 3.467 5.251 0.947 1.00 0.00 H new ATOM 0 HB THR A 4 5.543 7.144 1.045 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.532 8.028 -1.094 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.479 5.805 -0.826 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.683 4.753 0.369 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.862 5.142 -1.162 1.00 0.00 H new ATOM 56 N GLY A 5 2.998 6.001 3.203 1.00 0.00 N ATOM 57 CA GLY A 5 2.791 6.430 4.610 1.00 0.00 C ATOM 58 C GLY A 5 1.358 6.081 5.004 1.00 0.00 C ATOM 59 O GLY A 5 1.027 5.973 6.168 1.00 0.00 O ATOM 0 H GLY A 5 2.809 5.015 3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.500 5.929 5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.964 7.501 4.711 1.00 0.00 H new ATOM 63 N LYS A 6 0.508 5.881 4.030 1.00 0.00 N ATOM 64 CA LYS A 6 -0.900 5.511 4.335 1.00 0.00 C ATOM 65 C LYS A 6 -0.950 4.025 4.654 1.00 0.00 C ATOM 66 O LYS A 6 -0.052 3.293 4.304 1.00 0.00 O ATOM 67 CB LYS A 6 -1.689 5.809 3.061 1.00 0.00 C ATOM 68 CG LYS A 6 -1.947 7.309 2.963 1.00 0.00 C ATOM 69 CD LYS A 6 -3.449 7.583 3.083 1.00 0.00 C ATOM 70 CE LYS A 6 -4.205 6.778 2.024 1.00 0.00 C ATOM 71 NZ LYS A 6 -4.634 7.781 1.010 1.00 0.00 N ATOM 0 H LYS A 6 0.731 5.959 3.038 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.307 6.058 5.185 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.134 5.467 2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.634 5.266 3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.408 7.833 3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.573 7.691 2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.800 7.312 4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.646 8.647 2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.567 6.015 1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.063 6.263 2.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.285 7.334 0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.116 8.571 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.800 8.140 0.502 1.00 0.00 H new ATOM 85 N SER A 7 -1.979 3.578 5.313 1.00 0.00 N ATOM 86 CA SER A 7 -2.067 2.126 5.661 1.00 0.00 C ATOM 87 C SER A 7 -2.926 1.374 4.641 1.00 0.00 C ATOM 88 O SER A 7 -3.972 1.837 4.233 1.00 0.00 O ATOM 89 CB SER A 7 -2.719 2.086 7.041 1.00 0.00 C ATOM 90 OG SER A 7 -3.652 3.152 7.151 1.00 0.00 O ATOM 0 H SER A 7 -2.763 4.149 5.627 1.00 0.00 H new ATOM 0 HA SER A 7 -1.087 1.648 5.656 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.222 1.131 7.191 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.959 2.171 7.818 1.00 0.00 H new ATOM 0 HG SER A 7 -4.074 3.128 8.035 1.00 0.00 H new ATOM 96 N CYS A 8 -2.488 0.215 4.225 1.00 0.00 N ATOM 97 CA CYS A 8 -3.280 -0.571 3.227 1.00 0.00 C ATOM 98 C CYS A 8 -3.238 -2.064 3.573 1.00 0.00 C ATOM 99 O CYS A 8 -2.559 -2.480 4.491 1.00 0.00 O ATOM 100 CB CYS A 8 -2.603 -0.313 1.874 1.00 0.00 C ATOM 101 SG CYS A 8 -0.812 -0.275 2.088 1.00 0.00 S ATOM 0 H CYS A 8 -1.619 -0.222 4.531 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.329 -0.276 3.216 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.878 -1.093 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.949 0.633 1.458 1.00 0.00 H new ATOM 106 N SER A 9 -3.962 -2.873 2.845 1.00 0.00 N ATOM 107 CA SER A 9 -3.967 -4.339 3.132 1.00 0.00 C ATOM 108 C SER A 9 -3.164 -5.090 2.066 1.00 0.00 C ATOM 109 O SER A 9 -2.606 -4.502 1.164 1.00 0.00 O ATOM 110 CB SER A 9 -5.440 -4.744 3.074 1.00 0.00 C ATOM 111 OG SER A 9 -5.565 -6.119 3.415 1.00 0.00 O ATOM 0 H SER A 9 -4.550 -2.583 2.064 1.00 0.00 H new ATOM 0 HA SER A 9 -3.514 -4.574 4.095 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.024 -4.133 3.762 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.838 -4.568 2.075 1.00 0.00 H new ATOM 0 HG SER A 9 -6.509 -6.380 3.380 1.00 0.00 H new ATOM 117 N ARG A 10 -3.116 -6.392 2.147 1.00 0.00 N ATOM 118 CA ARG A 10 -2.361 -7.175 1.129 1.00 0.00 C ATOM 119 C ARG A 10 -3.308 -7.596 0.020 1.00 0.00 C ATOM 120 O ARG A 10 -3.179 -8.646 -0.577 1.00 0.00 O ATOM 121 CB ARG A 10 -1.813 -8.393 1.873 1.00 0.00 C ATOM 122 CG ARG A 10 -2.948 -9.387 2.138 1.00 0.00 C ATOM 123 CD ARG A 10 -2.726 -10.069 3.490 1.00 0.00 C ATOM 124 NE ARG A 10 -2.314 -11.459 3.155 1.00 0.00 N ATOM 125 CZ ARG A 10 -1.191 -11.934 3.617 1.00 0.00 C ATOM 126 NH1 ARG A 10 -0.733 -11.520 4.766 1.00 0.00 N ATOM 127 NH2 ARG A 10 -0.528 -12.825 2.932 1.00 0.00 N ATOM 0 H ARG A 10 -3.567 -6.947 2.874 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.555 -6.602 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.029 -8.869 1.284 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.360 -8.083 2.815 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.907 -8.869 2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.985 -10.133 1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.957 -9.558 4.069 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.635 -10.060 4.091 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.909 -12.040 2.565 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.253 -10.825 5.302 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.145 -11.891 5.128 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.888 -13.150 2.035 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.350 -13.196 3.294 1.00 0.00 H new ATOM 141 N ILE A 11 -4.260 -6.765 -0.246 1.00 0.00 N ATOM 142 CA ILE A 11 -5.254 -7.068 -1.313 1.00 0.00 C ATOM 143 C ILE A 11 -5.498 -5.826 -2.163 1.00 0.00 C ATOM 144 O ILE A 11 -5.614 -5.895 -3.371 1.00 0.00 O ATOM 145 CB ILE A 11 -6.525 -7.456 -0.565 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.268 -8.729 0.241 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.647 -7.703 -1.571 1.00 0.00 C ATOM 148 CD1 ILE A 11 -7.283 -8.825 1.383 1.00 0.00 C ATOM 0 H ILE A 11 -4.400 -5.875 0.232 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.917 -7.858 -1.985 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.815 -6.652 0.111 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.348 -9.603 -0.405 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.254 -8.720 0.641 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.557 -7.981 -1.040 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.826 -6.795 -2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.360 -8.510 -2.245 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.099 -9.733 1.958 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.181 -7.957 2.034 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.292 -8.854 0.972 1.00 0.00 H new ATOM 160 N ALA A 12 -5.571 -4.690 -1.536 1.00 0.00 N ATOM 161 CA ALA A 12 -5.800 -3.431 -2.296 1.00 0.00 C ATOM 162 C ALA A 12 -4.486 -2.964 -2.924 1.00 0.00 C ATOM 163 O ALA A 12 -3.764 -2.168 -2.356 1.00 0.00 O ATOM 164 CB ALA A 12 -6.288 -2.423 -1.254 1.00 0.00 C ATOM 0 H ALA A 12 -5.482 -4.577 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.519 -3.554 -3.106 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.480 -1.465 -1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.207 -2.789 -0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.525 -2.296 -0.486 1.00 0.00 H new ATOM 170 N TYR A 13 -4.165 -3.464 -4.083 1.00 0.00 N ATOM 171 CA TYR A 13 -2.896 -3.065 -4.742 1.00 0.00 C ATOM 172 C TYR A 13 -3.048 -1.693 -5.395 1.00 0.00 C ATOM 173 O TYR A 13 -2.754 -1.509 -6.560 1.00 0.00 O ATOM 174 CB TYR A 13 -2.636 -4.143 -5.797 1.00 0.00 C ATOM 175 CG TYR A 13 -2.894 -5.505 -5.198 1.00 0.00 C ATOM 176 CD1 TYR A 13 -2.047 -6.006 -4.202 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.985 -6.265 -5.636 1.00 0.00 C ATOM 178 CE1 TYR A 13 -2.290 -7.267 -3.644 1.00 0.00 C ATOM 179 CE2 TYR A 13 -4.230 -7.525 -5.078 1.00 0.00 C ATOM 180 CZ TYR A 13 -3.383 -8.026 -4.082 1.00 0.00 C ATOM 181 OH TYR A 13 -3.624 -9.268 -3.532 1.00 0.00 O ATOM 0 H TYR A 13 -4.731 -4.135 -4.603 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.071 -2.987 -4.034 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.282 -3.985 -6.661 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.608 -4.079 -6.152 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.206 -5.419 -3.864 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.638 -5.879 -6.405 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.636 -7.654 -2.877 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.072 -8.111 -5.416 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.425 -9.245 -2.573 1.00 0.00 H new ATOM 191 N ASN A 14 -3.500 -0.728 -4.645 1.00 0.00 N ATOM 192 CA ASN A 14 -3.666 0.642 -5.203 1.00 0.00 C ATOM 193 C ASN A 14 -2.702 1.592 -4.500 1.00 0.00 C ATOM 194 O ASN A 14 -3.064 2.674 -4.088 1.00 0.00 O ATOM 195 CB ASN A 14 -5.118 1.018 -4.900 1.00 0.00 C ATOM 196 CG ASN A 14 -5.397 2.444 -5.379 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.312 2.729 -6.556 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.730 3.358 -4.507 1.00 0.00 N ATOM 0 H ASN A 14 -3.763 -0.830 -3.665 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.454 0.695 -6.271 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.794 0.320 -5.394 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.307 0.941 -3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.919 4.312 -4.815 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.801 3.118 -3.518 1.00 0.00 H new ATOM 205 N CYS A 15 -1.475 1.181 -4.355 1.00 0.00 N ATOM 206 CA CYS A 15 -0.475 2.046 -3.665 1.00 0.00 C ATOM 207 C CYS A 15 0.121 3.067 -4.636 1.00 0.00 C ATOM 208 O CYS A 15 0.469 2.749 -5.756 1.00 0.00 O ATOM 209 CB CYS A 15 0.606 1.086 -3.165 1.00 0.00 C ATOM 210 SG CYS A 15 1.696 1.956 -2.009 1.00 0.00 S ATOM 0 H CYS A 15 -1.119 0.283 -4.684 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.924 2.616 -2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.147 0.228 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.183 0.701 -4.006 1.00 0.00 H new ATOM 215 N CYS A 16 0.235 4.294 -4.209 1.00 0.00 N ATOM 216 CA CYS A 16 0.801 5.352 -5.095 1.00 0.00 C ATOM 217 C CYS A 16 2.067 4.852 -5.799 1.00 0.00 C ATOM 218 O CYS A 16 2.413 5.314 -6.869 1.00 0.00 O ATOM 219 CB CYS A 16 1.141 6.517 -4.163 1.00 0.00 C ATOM 220 SG CYS A 16 -0.380 7.297 -3.561 1.00 0.00 S ATOM 0 H CYS A 16 -0.041 4.612 -3.280 1.00 0.00 H new ATOM 0 HA CYS A 16 0.098 5.640 -5.877 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.733 6.158 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.750 7.250 -4.692 1.00 0.00 H new ATOM 225 N THR A 17 2.767 3.922 -5.212 1.00 0.00 N ATOM 226 CA THR A 17 4.011 3.413 -5.860 1.00 0.00 C ATOM 227 C THR A 17 3.743 2.069 -6.536 1.00 0.00 C ATOM 228 O THR A 17 4.523 1.597 -7.340 1.00 0.00 O ATOM 229 CB THR A 17 5.024 3.255 -4.722 1.00 0.00 C ATOM 230 OG1 THR A 17 6.210 2.659 -5.226 1.00 0.00 O ATOM 231 CG2 THR A 17 4.432 2.370 -3.624 1.00 0.00 C ATOM 0 H THR A 17 2.535 3.493 -4.316 1.00 0.00 H new ATOM 0 HA THR A 17 4.377 4.088 -6.633 1.00 0.00 H new ATOM 0 HB THR A 17 5.257 4.235 -4.306 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.860 2.559 -4.499 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.155 2.260 -2.816 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.523 2.830 -3.237 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.195 1.389 -4.036 1.00 0.00 H new ATOM 239 N GLY A 18 2.646 1.457 -6.214 1.00 0.00 N ATOM 240 CA GLY A 18 2.311 0.140 -6.833 1.00 0.00 C ATOM 241 C GLY A 18 2.038 -0.881 -5.729 1.00 0.00 C ATOM 242 O GLY A 18 0.939 -0.981 -5.220 1.00 0.00 O ATOM 0 H GLY A 18 1.960 1.808 -5.546 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.437 0.239 -7.477 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.134 -0.199 -7.463 1.00 0.00 H new ATOM 246 N SER A 19 3.033 -1.632 -5.342 1.00 0.00 N ATOM 247 CA SER A 19 2.826 -2.635 -4.259 1.00 0.00 C ATOM 248 C SER A 19 2.859 -1.926 -2.905 1.00 0.00 C ATOM 249 O SER A 19 3.756 -1.158 -2.622 1.00 0.00 O ATOM 250 CB SER A 19 3.997 -3.608 -4.389 1.00 0.00 C ATOM 251 OG SER A 19 5.113 -2.927 -4.946 1.00 0.00 O ATOM 0 H SER A 19 3.977 -1.595 -5.727 1.00 0.00 H new ATOM 0 HA SER A 19 1.869 -3.151 -4.335 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.256 -4.016 -3.412 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.717 -4.450 -5.022 1.00 0.00 H new ATOM 0 HG SER A 19 5.867 -3.548 -5.029 1.00 0.00 H new ATOM 257 N CYS A 20 1.880 -2.156 -2.073 1.00 0.00 N ATOM 258 CA CYS A 20 1.850 -1.479 -0.766 1.00 0.00 C ATOM 259 C CYS A 20 2.744 -2.192 0.255 1.00 0.00 C ATOM 260 O CYS A 20 2.847 -3.402 0.270 1.00 0.00 O ATOM 261 CB CYS A 20 0.395 -1.543 -0.353 1.00 0.00 C ATOM 262 SG CYS A 20 -0.127 0.081 0.231 1.00 0.00 S ATOM 0 H CYS A 20 1.100 -2.789 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 20 2.228 -0.458 -0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.221 -1.855 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.260 -2.286 0.433 1.00 0.00 H new ATOM 267 N ARG A 21 3.386 -1.442 1.112 1.00 0.00 N ATOM 268 CA ARG A 21 4.273 -2.058 2.141 1.00 0.00 C ATOM 269 C ARG A 21 3.466 -2.992 3.047 1.00 0.00 C ATOM 270 O ARG A 21 2.264 -3.108 2.920 1.00 0.00 O ATOM 271 CB ARG A 21 4.822 -0.879 2.946 1.00 0.00 C ATOM 272 CG ARG A 21 6.282 -1.144 3.316 1.00 0.00 C ATOM 273 CD ARG A 21 6.806 0.009 4.173 1.00 0.00 C ATOM 274 NE ARG A 21 7.988 0.534 3.435 1.00 0.00 N ATOM 275 CZ ARG A 21 8.616 1.589 3.878 1.00 0.00 C ATOM 276 NH1 ARG A 21 8.907 1.691 5.146 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.955 2.542 3.052 1.00 0.00 N ATOM 0 H ARG A 21 3.333 -0.424 1.143 1.00 0.00 H new ATOM 0 HA ARG A 21 5.068 -2.656 1.695 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.745 0.039 2.363 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.228 -0.734 3.849 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.366 -2.084 3.861 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.885 -1.244 2.414 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.047 0.781 4.302 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.084 -0.335 5.169 1.00 0.00 H new ATOM 0 HE ARG A 21 8.306 0.070 2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.644 0.946 5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.398 2.516 5.492 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.729 2.462 2.061 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.446 3.366 3.398 1.00 0.00 H new ATOM 291 N SER A 22 4.122 -3.659 3.957 1.00 0.00 N ATOM 292 CA SER A 22 3.418 -4.596 4.874 1.00 0.00 C ATOM 293 C SER A 22 2.446 -3.848 5.790 1.00 0.00 C ATOM 294 O SER A 22 2.503 -3.969 6.999 1.00 0.00 O ATOM 295 CB SER A 22 4.527 -5.246 5.697 1.00 0.00 C ATOM 296 OG SER A 22 3.958 -5.856 6.848 1.00 0.00 O ATOM 0 H SER A 22 5.129 -3.593 4.105 1.00 0.00 H new ATOM 0 HA SER A 22 2.823 -5.326 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.052 -5.990 5.098 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.263 -4.498 5.993 1.00 0.00 H new ATOM 0 HG SER A 22 3.663 -5.162 7.474 1.00 0.00 H new ATOM 302 N GLY A 23 1.551 -3.087 5.230 1.00 0.00 N ATOM 303 CA GLY A 23 0.574 -2.345 6.075 1.00 0.00 C ATOM 304 C GLY A 23 0.581 -0.863 5.698 1.00 0.00 C ATOM 305 O GLY A 23 -0.087 -0.057 6.313 1.00 0.00 O ATOM 0 H GLY A 23 1.452 -2.946 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.425 -2.759 5.940 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.828 -2.463 7.128 1.00 0.00 H new ATOM 309 N LYS A 24 1.322 -0.494 4.689 1.00 0.00 N ATOM 310 CA LYS A 24 1.351 0.941 4.287 1.00 0.00 C ATOM 311 C LYS A 24 1.762 1.089 2.826 1.00 0.00 C ATOM 312 O LYS A 24 1.860 0.130 2.093 1.00 0.00 O ATOM 313 CB LYS A 24 2.400 1.598 5.175 1.00 0.00 C ATOM 314 CG LYS A 24 1.745 2.684 6.029 1.00 0.00 C ATOM 315 CD LYS A 24 2.350 2.662 7.434 1.00 0.00 C ATOM 316 CE LYS A 24 2.741 4.083 7.845 1.00 0.00 C ATOM 317 NZ LYS A 24 1.871 4.401 9.011 1.00 0.00 N ATOM 0 H LYS A 24 1.904 -1.118 4.130 1.00 0.00 H new ATOM 0 HA LYS A 24 0.367 1.396 4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.868 0.851 5.816 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.190 2.031 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.896 3.662 5.572 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.669 2.520 6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.632 2.252 8.144 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.225 2.013 7.454 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.796 4.140 8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.581 4.788 7.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.081 5.362 9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.873 4.346 8.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.050 3.718 9.775 1.00 0.00 H new ATOM 331 N CYS A 25 2.016 2.295 2.410 1.00 0.00 N ATOM 332 CA CYS A 25 2.427 2.530 0.999 1.00 0.00 C ATOM 333 C CYS A 25 3.887 2.982 0.935 1.00 0.00 C ATOM 334 O CYS A 25 4.537 2.683 -0.052 1.00 0.00 O ATOM 335 CB CYS A 25 1.499 3.629 0.507 1.00 0.00 C ATOM 336 SG CYS A 25 0.437 2.982 -0.807 1.00 0.00 S ATOM 337 OXT CYS A 25 4.331 3.620 1.876 1.00 0.00 O ATOM 0 H CYS A 25 1.957 3.133 2.988 1.00 0.00 H new ATOM 0 HA CYS A 25 2.356 1.629 0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.890 4.001 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.082 4.472 0.136 1.00 0.00 H new TER 342 CYS A 25