USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 6 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.18) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc=-0.000161 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 180:sc= -0.188 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN :FLIP amide:sc= -2.54 F(o=-3.9!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 52 N PRO A 4 -7.418 3.365 3.437 1.00 0.00 N ATOM 53 CA PRO A 4 -7.133 2.769 4.729 1.00 0.00 C ATOM 54 C PRO A 4 -6.003 1.727 4.674 1.00 0.00 C ATOM 55 O PRO A 4 -5.754 1.037 5.665 1.00 0.00 O ATOM 56 CB PRO A 4 -8.464 2.101 5.062 1.00 0.00 C ATOM 57 CG PRO A 4 -9.019 1.668 3.738 1.00 0.00 C ATOM 58 CD PRO A 4 -8.351 2.514 2.675 1.00 0.00 C ATOM 0 HA PRO A 4 -6.787 3.498 5.462 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.323 1.250 5.729 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.138 2.793 5.566 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.824 0.609 3.566 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.101 1.801 3.712 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.825 1.898 1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.078 3.111 2.124 1.00 0.00 H new ATOM 66 N VAL A 5 -5.316 1.612 3.524 1.00 0.00 N ATOM 67 CA VAL A 5 -4.226 0.645 3.395 1.00 0.00 C ATOM 68 C VAL A 5 -2.887 1.312 3.694 1.00 0.00 C ATOM 69 O VAL A 5 -2.305 1.975 2.836 1.00 0.00 O ATOM 70 CB VAL A 5 -4.178 -0.024 1.993 1.00 0.00 C ATOM 71 CG1 VAL A 5 -4.370 -1.529 2.117 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.220 0.570 1.052 1.00 0.00 C ATOM 0 H VAL A 5 -5.496 2.168 2.688 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.419 -0.142 4.124 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.195 0.173 1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.334 -1.983 1.127 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.577 -1.947 2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.337 -1.736 2.576 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.157 0.078 0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.215 0.421 1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.034 1.637 0.930 1.00 0.00 H new ATOM 82 N ASN A 6 -2.414 1.138 4.927 1.00 0.00 N ATOM 83 CA ASN A 6 -1.145 1.726 5.363 1.00 0.00 C ATOM 84 C ASN A 6 0.024 0.778 5.103 1.00 0.00 C ATOM 85 O ASN A 6 -0.172 -0.415 4.862 1.00 0.00 O ATOM 86 CB ASN A 6 -1.197 2.100 6.851 1.00 0.00 C ATOM 87 CG ASN A 6 -1.671 0.961 7.737 1.00 0.00 C ATOM 88 OD1 ASN A 6 -0.874 0.137 8.185 1.00 0.00 O ATOM 89 ND2 ASN A 6 -2.974 0.908 7.997 1.00 0.00 N ATOM 0 H ASN A 6 -2.891 0.593 5.645 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.988 2.633 4.779 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.205 2.415 7.175 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.861 2.954 6.981 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.346 0.164 8.588 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.601 1.611 7.606 1.00 0.00 H new ATOM 96 N CYS A 7 1.241 1.322 5.156 1.00 0.00 N ATOM 97 CA CYS A 7 2.454 0.525 4.928 1.00 0.00 C ATOM 98 C CYS A 7 3.725 1.353 5.121 1.00 0.00 C ATOM 99 O CYS A 7 3.673 2.571 5.311 1.00 0.00 O ATOM 100 CB CYS A 7 2.463 -0.064 3.507 1.00 0.00 C ATOM 101 SG CYS A 7 2.105 1.144 2.188 1.00 0.00 S ATOM 0 H CYS A 7 1.416 2.307 5.354 1.00 0.00 H new ATOM 0 HA CYS A 7 2.441 -0.279 5.664 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.439 -0.511 3.318 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.729 -0.868 3.455 1.00 0.00 H new ATOM 106 N LYS A 8 4.865 0.668 5.038 1.00 0.00 N ATOM 107 CA LYS A 8 6.178 1.297 5.163 1.00 0.00 C ATOM 108 C LYS A 8 6.977 1.066 3.876 1.00 0.00 C ATOM 109 O LYS A 8 7.553 1.999 3.315 1.00 0.00 O ATOM 110 CB LYS A 8 6.932 0.738 6.376 1.00 0.00 C ATOM 111 CG LYS A 8 6.039 0.487 7.584 1.00 0.00 C ATOM 112 CD LYS A 8 6.846 0.122 8.821 1.00 0.00 C ATOM 113 CE LYS A 8 7.081 -1.378 8.914 1.00 0.00 C ATOM 114 NZ LYS A 8 8.484 -1.749 8.572 1.00 0.00 N ATOM 0 H LYS A 8 4.904 -0.339 4.882 1.00 0.00 H new ATOM 0 HA LYS A 8 6.048 2.368 5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.418 -0.196 6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.721 1.436 6.656 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.445 1.378 7.788 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.339 -0.317 7.357 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.805 0.640 8.797 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.321 0.465 9.713 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.853 -1.718 9.924 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.396 -1.894 8.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.599 -2.780 8.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.695 -1.448 7.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.138 -1.278 9.230 1.00 0.00 H new ATOM 128 N THR A 9 6.978 -0.187 3.402 1.00 0.00 N ATOM 129 CA THR A 9 7.666 -0.562 2.166 1.00 0.00 C ATOM 130 C THR A 9 6.644 -0.963 1.093 1.00 0.00 C ATOM 131 O THR A 9 5.434 -0.887 1.321 1.00 0.00 O ATOM 132 CB THR A 9 8.656 -1.710 2.423 1.00 0.00 C ATOM 133 OG1 THR A 9 8.173 -2.589 3.426 1.00 0.00 O ATOM 134 CG2 THR A 9 10.024 -1.229 2.857 1.00 0.00 C ATOM 0 H THR A 9 6.504 -0.963 3.864 1.00 0.00 H new ATOM 0 HA THR A 9 8.230 0.299 1.808 1.00 0.00 H new ATOM 0 HB THR A 9 8.749 -2.224 1.467 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.821 -3.310 3.568 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.676 -2.087 3.022 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.450 -0.594 2.080 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.933 -0.659 3.782 1.00 0.00 H new ATOM 142 N ASP A 10 7.130 -1.377 -0.081 1.00 0.00 N ATOM 143 CA ASP A 10 6.249 -1.770 -1.188 1.00 0.00 C ATOM 144 C ASP A 10 5.348 -2.953 -0.816 1.00 0.00 C ATOM 145 O ASP A 10 4.120 -2.839 -0.835 1.00 0.00 O ATOM 146 CB ASP A 10 7.074 -2.122 -2.433 1.00 0.00 C ATOM 147 CG ASP A 10 7.661 -0.900 -3.116 1.00 0.00 C ATOM 148 OD1 ASP A 10 6.887 0.019 -3.462 1.00 0.00 O ATOM 149 OD2 ASP A 10 8.894 -0.863 -3.307 1.00 0.00 O ATOM 0 H ASP A 10 8.126 -1.449 -0.290 1.00 0.00 H new ATOM 0 HA ASP A 10 5.608 -0.915 -1.404 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.882 -2.797 -2.149 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.443 -2.660 -3.141 1.00 0.00 H new ATOM 154 N ARG A 11 5.962 -4.091 -0.489 1.00 0.00 N ATOM 155 CA ARG A 11 5.210 -5.300 -0.131 1.00 0.00 C ATOM 156 C ARG A 11 4.531 -5.198 1.243 1.00 0.00 C ATOM 157 O ARG A 11 3.907 -6.161 1.693 1.00 0.00 O ATOM 158 CB ARG A 11 6.135 -6.521 -0.162 1.00 0.00 C ATOM 159 CG ARG A 11 6.745 -6.786 -1.532 1.00 0.00 C ATOM 160 CD ARG A 11 8.265 -6.759 -1.484 1.00 0.00 C ATOM 161 NE ARG A 11 8.827 -8.078 -1.189 1.00 0.00 N ATOM 162 CZ ARG A 11 8.908 -9.077 -2.073 1.00 0.00 C ATOM 163 NH1 ARG A 11 8.459 -8.918 -3.317 1.00 0.00 N ATOM 164 NH2 ARG A 11 9.438 -10.242 -1.711 1.00 0.00 N ATOM 0 H ARG A 11 6.975 -4.203 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 11 4.418 -5.409 -0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.937 -6.378 0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.574 -7.400 0.153 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.409 -7.756 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.390 -6.037 -2.240 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.652 -6.405 -2.440 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.591 -6.048 -0.725 1.00 0.00 H new ATOM 0 HE ARG A 11 9.180 -8.246 -0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.049 -8.028 -3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.525 -9.686 -3.985 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.782 -10.372 -0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.500 -11.005 -2.385 1.00 0.00 H new ATOM 178 N ASP A 12 4.610 -4.033 1.892 1.00 0.00 N ATOM 179 CA ASP A 12 3.962 -3.849 3.188 1.00 0.00 C ATOM 180 C ASP A 12 2.474 -3.636 2.976 1.00 0.00 C ATOM 181 O ASP A 12 1.653 -3.990 3.822 1.00 0.00 O ATOM 182 CB ASP A 12 4.568 -2.664 3.945 1.00 0.00 C ATOM 183 CG ASP A 12 5.571 -3.079 5.014 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.892 -4.284 5.113 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.038 -2.188 5.752 1.00 0.00 O ATOM 0 H ASP A 12 5.110 -3.214 1.545 1.00 0.00 H new ATOM 0 HA ASP A 12 4.122 -4.742 3.792 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.060 -2.001 3.233 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.766 -2.092 4.412 1.00 0.00 H new ATOM 190 N CYS A 13 2.135 -3.083 1.813 1.00 0.00 N ATOM 191 CA CYS A 13 0.752 -2.855 1.450 1.00 0.00 C ATOM 192 C CYS A 13 0.208 -4.058 0.673 1.00 0.00 C ATOM 193 O CYS A 13 -0.768 -3.934 -0.068 1.00 0.00 O ATOM 194 CB CYS A 13 0.631 -1.582 0.612 1.00 0.00 C ATOM 195 SG CYS A 13 -0.703 -0.468 1.146 1.00 0.00 S ATOM 0 H CYS A 13 2.809 -2.786 1.107 1.00 0.00 H new ATOM 0 HA CYS A 13 0.163 -2.731 2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.578 -1.043 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.464 -1.859 -0.429 1.00 0.00 H new ATOM 200 N VAL A 14 0.848 -5.230 0.849 1.00 0.00 N ATOM 201 CA VAL A 14 0.423 -6.453 0.168 1.00 0.00 C ATOM 202 C VAL A 14 -1.077 -6.707 0.362 1.00 0.00 C ATOM 203 O VAL A 14 -1.730 -7.288 -0.506 1.00 0.00 O ATOM 204 CB VAL A 14 1.236 -7.680 0.647 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.723 -8.193 1.987 1.00 0.00 C ATOM 206 CG2 VAL A 14 1.214 -8.778 -0.407 1.00 0.00 C ATOM 0 H VAL A 14 1.658 -5.348 1.457 1.00 0.00 H new ATOM 0 HA VAL A 14 0.614 -6.309 -0.895 1.00 0.00 H new ATOM 0 HB VAL A 14 2.270 -7.367 0.792 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.314 -9.055 2.297 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.810 -7.405 2.735 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.322 -8.486 1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.790 -9.633 -0.054 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.185 -9.085 -0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.651 -8.403 -1.332 1.00 0.00 H new ATOM 216 N MET A 15 -1.621 -6.246 1.496 1.00 0.00 N ATOM 217 CA MET A 15 -3.050 -6.397 1.785 1.00 0.00 C ATOM 218 C MET A 15 -3.892 -5.785 0.660 1.00 0.00 C ATOM 219 O MET A 15 -5.031 -6.194 0.433 1.00 0.00 O ATOM 220 CB MET A 15 -3.400 -5.733 3.121 1.00 0.00 C ATOM 221 CG MET A 15 -3.419 -6.699 4.295 1.00 0.00 C ATOM 222 SD MET A 15 -4.114 -5.965 5.788 1.00 0.00 S ATOM 223 CE MET A 15 -2.718 -5.010 6.378 1.00 0.00 C ATOM 0 H MET A 15 -1.093 -5.767 2.226 1.00 0.00 H new ATOM 0 HA MET A 15 -3.274 -7.462 1.853 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.678 -4.942 3.324 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.378 -5.258 3.036 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.999 -7.581 4.025 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.403 -7.036 4.500 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.992 -4.496 7.299 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.877 -5.676 6.571 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.434 -4.276 5.624 1.00 0.00 H new ATOM 233 N CYS A 16 -3.312 -4.808 -0.048 1.00 0.00 N ATOM 234 CA CYS A 16 -3.988 -4.144 -1.155 1.00 0.00 C ATOM 235 C CYS A 16 -3.832 -4.956 -2.445 1.00 0.00 C ATOM 236 O CYS A 16 -4.803 -5.159 -3.175 1.00 0.00 O ATOM 237 CB CYS A 16 -3.418 -2.733 -1.348 1.00 0.00 C ATOM 238 SG CYS A 16 -4.563 -1.564 -2.154 1.00 0.00 S ATOM 0 H CYS A 16 -2.370 -4.462 0.133 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.050 -4.069 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.134 -2.332 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.507 -2.800 -1.943 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.989 -0.403 -2.268 1.00 0.00 H new ATOM 243 N GLY A 17 -2.611 -5.426 -2.718 1.00 0.00 N ATOM 244 CA GLY A 17 -2.371 -6.214 -3.919 1.00 0.00 C ATOM 245 C GLY A 17 -0.993 -6.860 -3.950 1.00 0.00 C ATOM 246 O GLY A 17 -0.264 -6.843 -2.956 1.00 0.00 O ATOM 0 H GLY A 17 -1.790 -5.275 -2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.131 -6.992 -3.993 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.484 -5.574 -4.794 1.00 0.00 H new ATOM 250 N LEU A 18 -0.636 -7.424 -5.105 1.00 0.00 N ATOM 251 CA LEU A 18 0.657 -8.074 -5.290 1.00 0.00 C ATOM 252 C LEU A 18 1.693 -7.086 -5.816 1.00 0.00 C ATOM 253 O LEU A 18 1.955 -7.014 -7.019 1.00 0.00 O ATOM 254 CB LEU A 18 0.532 -9.268 -6.239 1.00 0.00 C ATOM 255 CG LEU A 18 -0.089 -10.525 -5.624 1.00 0.00 C ATOM 256 CD1 LEU A 18 -1.596 -10.536 -5.832 1.00 0.00 C ATOM 257 CD2 LEU A 18 0.546 -11.775 -6.216 1.00 0.00 C ATOM 0 H LEU A 18 -1.233 -7.442 -5.932 1.00 0.00 H new ATOM 0 HA LEU A 18 0.992 -8.437 -4.318 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.068 -8.968 -7.098 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.524 -9.519 -6.615 1.00 0.00 H new ATOM 0 HG LEU A 18 0.105 -10.516 -4.551 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.018 -11.437 -5.388 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.035 -9.658 -5.358 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.816 -10.520 -6.899 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.094 -12.660 -5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.383 -11.790 -7.294 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.616 -11.772 -6.011 1.00 0.00 H new ATOM 269 N GLY A 19 2.266 -6.321 -4.899 1.00 0.00 N ATOM 270 CA GLY A 19 3.268 -5.326 -5.258 1.00 0.00 C ATOM 271 C GLY A 19 2.677 -3.932 -5.312 1.00 0.00 C ATOM 272 O GLY A 19 2.302 -3.452 -6.383 1.00 0.00 O ATOM 0 H GLY A 19 2.055 -6.369 -3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.081 -5.349 -4.532 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.699 -5.577 -6.227 1.00 0.00 H new ATOM 276 N ILE A 20 2.561 -3.298 -4.147 1.00 0.00 N ATOM 277 CA ILE A 20 1.975 -1.967 -4.050 1.00 0.00 C ATOM 278 C ILE A 20 3.012 -0.910 -3.691 1.00 0.00 C ATOM 279 O ILE A 20 3.929 -1.165 -2.913 1.00 0.00 O ATOM 280 CB ILE A 20 0.863 -1.943 -2.977 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.255 -3.335 -2.792 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.213 -0.928 -3.337 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.202 -3.973 -4.086 1.00 0.00 C ATOM 0 H ILE A 20 2.867 -3.688 -3.255 1.00 0.00 H new ATOM 0 HA ILE A 20 1.562 -1.735 -5.032 1.00 0.00 H new ATOM 0 HB ILE A 20 1.312 -1.641 -2.031 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.991 -3.984 -2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.594 -3.264 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.985 -0.928 -2.568 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.231 0.065 -3.405 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.657 -1.193 -4.297 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.622 -4.957 -3.878 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.962 -3.346 -4.553 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.648 -4.076 -4.761 1.00 0.00 H new ATOM 295 N SER A 21 2.840 0.290 -4.240 1.00 0.00 N ATOM 296 CA SER A 21 3.741 1.396 -3.947 1.00 0.00 C ATOM 297 C SER A 21 3.264 2.106 -2.685 1.00 0.00 C ATOM 298 O SER A 21 2.083 2.439 -2.563 1.00 0.00 O ATOM 299 CB SER A 21 3.805 2.375 -5.121 1.00 0.00 C ATOM 300 OG SER A 21 4.329 1.747 -6.279 1.00 0.00 O ATOM 0 H SER A 21 2.086 0.519 -4.888 1.00 0.00 H new ATOM 0 HA SER A 21 4.746 1.005 -3.788 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.808 2.761 -5.332 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.427 3.229 -4.853 1.00 0.00 H new ATOM 0 HG SER A 21 4.358 2.392 -7.016 1.00 0.00 H new ATOM 306 N CYS A 22 4.169 2.310 -1.736 1.00 0.00 N ATOM 307 CA CYS A 22 3.808 2.954 -0.478 1.00 0.00 C ATOM 308 C CYS A 22 4.124 4.450 -0.488 1.00 0.00 C ATOM 309 O CYS A 22 5.258 4.859 -0.747 1.00 0.00 O ATOM 310 CB CYS A 22 4.514 2.271 0.699 1.00 0.00 C ATOM 311 SG CYS A 22 3.652 2.460 2.295 1.00 0.00 S ATOM 0 H CYS A 22 5.150 2.042 -1.811 1.00 0.00 H new ATOM 0 HA CYS A 22 2.730 2.846 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.619 1.209 0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.521 2.679 0.791 1.00 0.00 H new ATOM 316 N LYS A 23 3.108 5.249 -0.168 1.00 0.00 N ATOM 317 CA LYS A 23 3.233 6.698 -0.090 1.00 0.00 C ATOM 318 C LYS A 23 3.516 7.089 1.357 1.00 0.00 C ATOM 319 O LYS A 23 4.050 6.277 2.107 1.00 0.00 O ATOM 320 CB LYS A 23 1.945 7.368 -0.599 1.00 0.00 C ATOM 321 CG LYS A 23 2.190 8.539 -1.541 1.00 0.00 C ATOM 322 CD LYS A 23 3.093 8.137 -2.696 1.00 0.00 C ATOM 323 CE LYS A 23 2.582 8.676 -4.024 1.00 0.00 C ATOM 324 NZ LYS A 23 2.765 10.149 -4.135 1.00 0.00 N ATOM 0 H LYS A 23 2.172 4.905 0.045 1.00 0.00 H new ATOM 0 HA LYS A 23 4.056 7.036 -0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.338 6.622 -1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.366 7.717 0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.238 8.902 -1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.644 9.363 -0.991 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.102 8.509 -2.516 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.159 7.050 -2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.107 8.183 -4.842 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.525 8.433 -4.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.404 10.475 -5.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.243 10.622 -3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.776 10.380 -4.058 1.00 0.00 H new ATOM 338 N ASN A 24 3.162 8.321 1.730 1.00 0.00 N ATOM 339 CA ASN A 24 3.369 8.847 3.084 1.00 0.00 C ATOM 340 C ASN A 24 2.738 7.948 4.155 1.00 0.00 C ATOM 341 O ASN A 24 1.789 8.337 4.840 1.00 0.00 O ATOM 342 CB ASN A 24 2.800 10.270 3.192 1.00 0.00 C ATOM 343 CG ASN A 24 3.766 11.326 2.684 1.00 0.00 C ATOM 344 OD1 ASN A 24 4.098 11.360 1.498 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.221 12.199 3.579 1.00 0.00 N ATOM 0 H ASN A 24 2.720 8.988 1.097 1.00 0.00 H new ATOM 0 HA ASN A 24 4.444 8.868 3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.871 10.330 2.625 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.552 10.480 4.232 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.870 12.932 3.292 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.921 12.136 4.552 1.00 0.00 H new ATOM 352 N GLY A 25 3.271 6.740 4.270 1.00 0.00 N ATOM 353 CA GLY A 25 2.778 5.767 5.225 1.00 0.00 C ATOM 354 C GLY A 25 1.472 5.128 4.785 1.00 0.00 C ATOM 355 O GLY A 25 0.742 4.579 5.612 1.00 0.00 O ATOM 0 H GLY A 25 4.054 6.411 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.529 4.990 5.367 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.634 6.252 6.191 1.00 0.00 H new ATOM 359 N TYR A 26 1.166 5.198 3.481 1.00 0.00 N ATOM 360 CA TYR A 26 -0.082 4.623 2.971 1.00 0.00 C ATOM 361 C TYR A 26 0.079 4.001 1.585 1.00 0.00 C ATOM 362 O TYR A 26 1.166 4.000 1.010 1.00 0.00 O ATOM 363 CB TYR A 26 -1.183 5.689 2.949 1.00 0.00 C ATOM 364 CG TYR A 26 -1.643 6.098 4.330 1.00 0.00 C ATOM 365 CD1 TYR A 26 -2.134 5.154 5.222 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.578 7.422 4.745 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.547 5.514 6.487 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.989 7.792 6.012 1.00 0.00 C ATOM 369 CZ TYR A 26 -2.472 6.835 6.880 1.00 0.00 C ATOM 370 OH TYR A 26 -2.881 7.200 8.143 1.00 0.00 O ATOM 0 H TYR A 26 1.755 5.639 2.774 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.364 3.818 3.649 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.818 6.569 2.419 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -2.036 5.310 2.386 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.193 4.119 4.919 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.201 8.174 4.068 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.927 4.766 7.167 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.932 8.825 6.321 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.761 8.166 8.259 1.00 0.00 H new ATOM 380 N CYS A 27 -1.024 3.455 1.066 1.00 0.00 N ATOM 381 CA CYS A 27 -1.038 2.802 -0.242 1.00 0.00 C ATOM 382 C CYS A 27 -1.229 3.807 -1.376 1.00 0.00 C ATOM 383 O CYS A 27 -1.977 4.777 -1.244 1.00 0.00 O ATOM 384 CB CYS A 27 -2.158 1.757 -0.292 1.00 0.00 C ATOM 385 SG CYS A 27 -1.586 0.060 -0.600 1.00 0.00 S ATOM 0 H CYS A 27 -1.927 3.454 1.539 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.071 2.319 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.701 1.779 0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.865 2.037 -1.073 1.00 0.00 H new ATOM 390 N GLN A 28 -0.553 3.552 -2.496 1.00 0.00 N ATOM 391 CA GLN A 28 -0.646 4.409 -3.674 1.00 0.00 C ATOM 392 C GLN A 28 -1.761 3.932 -4.604 1.00 0.00 C ATOM 393 O GLN A 28 -2.667 4.690 -4.951 1.00 0.00 O ATOM 394 CB GLN A 28 0.686 4.415 -4.428 1.00 0.00 C ATOM 395 CG GLN A 28 1.585 5.585 -4.075 1.00 0.00 C ATOM 396 CD GLN A 28 2.818 5.661 -4.957 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.988 5.437 -4.369 1.00 0.00 O flip ATOM 398 NE2 GLN A 28 2.719 5.921 -6.157 1.00 0.00 N flip ATOM 0 H GLN A 28 0.069 2.752 -2.611 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.877 5.421 -3.342 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.216 3.486 -4.218 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.486 4.433 -5.499 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.020 6.513 -4.166 1.00 0.00 H new ATOM 0 HG3 GLN A 28 1.893 5.500 -3.033 1.00 0.00 H new ATOM 0 HE21 GLN A 28 1.801 6.086 -6.569 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.555 5.971 -6.739 1.00 0.00 H new ATOM 407 N GLY A 29 -1.668 2.663 -5.005 1.00 0.00 N ATOM 408 CA GLY A 29 -2.647 2.067 -5.898 1.00 0.00 C ATOM 409 C GLY A 29 -2.269 0.642 -6.254 1.00 0.00 C ATOM 410 O GLY A 29 -1.397 0.418 -7.095 1.00 0.00 O ATOM 0 H GLY A 29 -0.919 2.031 -4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.629 2.078 -5.425 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.724 2.663 -6.807 1.00 0.00 H new