USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 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= -0.106 K(o=-0.11,f=-2.6) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -73:sc= 0.731 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 180:sc= -0.321 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= -0.0753 K(o=-0.075,f=-1.8!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.338 X(o=-0.34,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 52 N PRO A 4 -7.069 3.623 3.179 1.00 0.00 N ATOM 53 CA PRO A 4 -6.796 3.148 4.526 1.00 0.00 C ATOM 54 C PRO A 4 -5.718 2.057 4.578 1.00 0.00 C ATOM 55 O PRO A 4 -5.534 1.421 5.617 1.00 0.00 O ATOM 56 CB PRO A 4 -8.151 2.578 4.931 1.00 0.00 C ATOM 57 CG PRO A 4 -8.718 2.015 3.665 1.00 0.00 C ATOM 58 CD PRO A 4 -8.071 2.761 2.518 1.00 0.00 C ATOM 0 HA PRO A 4 -6.409 3.933 5.175 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.045 1.808 5.695 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.798 3.351 5.346 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.514 0.947 3.593 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.801 2.135 3.641 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.605 2.077 1.808 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.800 3.350 1.961 1.00 0.00 H new ATOM 66 N VAL A 5 -5.006 1.836 3.464 1.00 0.00 N ATOM 67 CA VAL A 5 -3.964 0.815 3.429 1.00 0.00 C ATOM 68 C VAL A 5 -2.601 1.432 3.721 1.00 0.00 C ATOM 69 O VAL A 5 -1.998 2.075 2.862 1.00 0.00 O ATOM 70 CB VAL A 5 -3.909 0.062 2.078 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.758 -1.434 2.308 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.146 0.352 1.232 1.00 0.00 C ATOM 0 H VAL A 5 -5.134 2.345 2.590 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.217 0.089 4.201 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.038 0.420 1.530 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.721 -1.948 1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.837 -1.626 2.858 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.608 -1.801 2.883 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.078 -0.191 0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.038 0.033 1.771 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.207 1.422 1.031 1.00 0.00 H new ATOM 82 N ASN A 6 -2.128 1.231 4.944 1.00 0.00 N ATOM 83 CA ASN A 6 -0.834 1.761 5.369 1.00 0.00 C ATOM 84 C ASN A 6 0.286 0.765 5.087 1.00 0.00 C ATOM 85 O ASN A 6 0.029 -0.414 4.829 1.00 0.00 O ATOM 86 CB ASN A 6 -0.849 2.122 6.862 1.00 0.00 C ATOM 87 CG ASN A 6 -1.371 1.000 7.749 1.00 0.00 C ATOM 88 OD1 ASN A 6 -1.514 -0.143 7.314 1.00 0.00 O ATOM 89 ND2 ASN A 6 -1.656 1.324 9.007 1.00 0.00 N ATOM 0 H ASN A 6 -2.622 0.703 5.664 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.647 2.667 4.793 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.162 2.383 7.176 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.467 3.008 7.008 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.007 0.614 9.650 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.524 2.283 9.329 1.00 0.00 H new ATOM 96 N CYS A 7 1.528 1.245 5.140 1.00 0.00 N ATOM 97 CA CYS A 7 2.692 0.387 4.891 1.00 0.00 C ATOM 98 C CYS A 7 4.006 1.147 5.055 1.00 0.00 C ATOM 99 O CYS A 7 4.023 2.367 5.238 1.00 0.00 O ATOM 100 CB CYS A 7 2.643 -0.209 3.474 1.00 0.00 C ATOM 101 SG CYS A 7 2.326 1.011 2.155 1.00 0.00 S ATOM 0 H CYS A 7 1.756 2.216 5.351 1.00 0.00 H new ATOM 0 HA CYS A 7 2.651 -0.412 5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.590 -0.709 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.866 -0.973 3.441 1.00 0.00 H new ATOM 106 N LYS A 8 5.103 0.402 4.954 1.00 0.00 N ATOM 107 CA LYS A 8 6.448 0.960 5.047 1.00 0.00 C ATOM 108 C LYS A 8 7.193 0.699 3.737 1.00 0.00 C ATOM 109 O LYS A 8 7.778 1.610 3.152 1.00 0.00 O ATOM 110 CB LYS A 8 7.209 0.350 6.230 1.00 0.00 C ATOM 111 CG LYS A 8 6.377 0.226 7.501 1.00 0.00 C ATOM 112 CD LYS A 8 5.853 1.578 7.970 1.00 0.00 C ATOM 113 CE LYS A 8 4.422 1.477 8.480 1.00 0.00 C ATOM 114 NZ LYS A 8 4.180 2.369 9.650 1.00 0.00 N ATOM 0 H LYS A 8 5.084 -0.607 4.805 1.00 0.00 H new ATOM 0 HA LYS A 8 6.378 2.035 5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.571 -0.638 5.946 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.086 0.962 6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.538 -0.446 7.322 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.982 -0.222 8.289 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.496 1.964 8.761 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.897 2.292 7.147 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.732 1.737 7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.210 0.445 8.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.194 2.269 9.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.820 2.105 10.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.357 3.357 9.376 1.00 0.00 H new ATOM 128 N THR A 9 7.139 -0.556 3.274 1.00 0.00 N ATOM 129 CA THR A 9 7.775 -0.958 2.021 1.00 0.00 C ATOM 130 C THR A 9 6.710 -1.332 0.982 1.00 0.00 C ATOM 131 O THR A 9 5.511 -1.193 1.235 1.00 0.00 O ATOM 132 CB THR A 9 8.734 -2.139 2.251 1.00 0.00 C ATOM 133 OG1 THR A 9 8.029 -3.370 2.284 1.00 0.00 O ATOM 134 CG2 THR A 9 9.535 -2.031 3.536 1.00 0.00 C ATOM 0 H THR A 9 6.656 -1.314 3.756 1.00 0.00 H new ATOM 0 HA THR A 9 8.354 -0.115 1.644 1.00 0.00 H new ATOM 0 HB THR A 9 9.426 -2.105 1.410 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.532 -3.440 3.126 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.189 -2.898 3.631 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.137 -1.123 3.514 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.855 -1.995 4.387 1.00 0.00 H new ATOM 142 N ASP A 10 7.150 -1.801 -0.186 1.00 0.00 N ATOM 143 CA ASP A 10 6.234 -2.183 -1.264 1.00 0.00 C ATOM 144 C ASP A 10 5.277 -3.301 -0.838 1.00 0.00 C ATOM 145 O ASP A 10 4.057 -3.118 -0.830 1.00 0.00 O ATOM 146 CB ASP A 10 7.023 -2.624 -2.504 1.00 0.00 C ATOM 147 CG ASP A 10 7.367 -1.463 -3.418 1.00 0.00 C ATOM 148 OD1 ASP A 10 8.419 -0.828 -3.199 1.00 0.00 O ATOM 149 OD2 ASP A 10 6.586 -1.191 -4.354 1.00 0.00 O ATOM 0 H ASP A 10 8.137 -1.926 -0.411 1.00 0.00 H new ATOM 0 HA ASP A 10 5.636 -1.304 -1.503 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.942 -3.119 -2.189 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.440 -3.359 -3.059 1.00 0.00 H new ATOM 154 N ARG A 11 5.834 -4.463 -0.497 1.00 0.00 N ATOM 155 CA ARG A 11 5.026 -5.619 -0.090 1.00 0.00 C ATOM 156 C ARG A 11 4.385 -5.448 1.292 1.00 0.00 C ATOM 157 O ARG A 11 3.706 -6.357 1.775 1.00 0.00 O ATOM 158 CB ARG A 11 5.880 -6.889 -0.112 1.00 0.00 C ATOM 159 CG ARG A 11 5.993 -7.516 -1.493 1.00 0.00 C ATOM 160 CD ARG A 11 7.403 -8.016 -1.770 1.00 0.00 C ATOM 161 NE ARG A 11 7.798 -7.790 -3.161 1.00 0.00 N ATOM 162 CZ ARG A 11 8.240 -6.621 -3.633 1.00 0.00 C ATOM 163 NH1 ARG A 11 8.342 -5.564 -2.832 1.00 0.00 N ATOM 164 NH2 ARG A 11 8.579 -6.510 -4.914 1.00 0.00 N ATOM 0 H ARG A 11 6.840 -4.632 -0.494 1.00 0.00 H new ATOM 0 HA ARG A 11 4.211 -5.701 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.879 -6.653 0.255 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.452 -7.618 0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.290 -8.345 -1.575 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.711 -6.783 -2.249 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.105 -7.510 -1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.462 -9.081 -1.544 1.00 0.00 H new ATOM 0 HE ARG A 11 7.732 -8.574 -3.810 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.082 -5.642 -1.849 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.680 -4.675 -3.201 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.501 -7.316 -5.534 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.917 -5.619 -5.277 1.00 0.00 H new ATOM 178 N ASP A 12 4.559 -4.282 1.916 1.00 0.00 N ATOM 179 CA ASP A 12 3.956 -4.030 3.220 1.00 0.00 C ATOM 180 C ASP A 12 2.477 -3.747 3.042 1.00 0.00 C ATOM 181 O ASP A 12 1.661 -4.047 3.915 1.00 0.00 O ATOM 182 CB ASP A 12 4.635 -2.856 3.922 1.00 0.00 C ATOM 183 CG ASP A 12 5.598 -3.303 5.003 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.142 -3.924 5.987 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.809 -3.028 4.867 1.00 0.00 O ATOM 0 H ASP A 12 5.107 -3.507 1.543 1.00 0.00 H new ATOM 0 HA ASP A 12 4.089 -4.914 3.843 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.173 -2.259 3.186 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.874 -2.211 4.362 1.00 0.00 H new ATOM 190 N CYS A 13 2.139 -3.189 1.883 1.00 0.00 N ATOM 191 CA CYS A 13 0.761 -2.889 1.553 1.00 0.00 C ATOM 192 C CYS A 13 0.121 -4.069 0.821 1.00 0.00 C ATOM 193 O CYS A 13 -0.861 -3.895 0.097 1.00 0.00 O ATOM 194 CB CYS A 13 0.696 -1.631 0.689 1.00 0.00 C ATOM 195 SG CYS A 13 -0.592 -0.452 1.196 1.00 0.00 S ATOM 0 H CYS A 13 2.809 -2.937 1.157 1.00 0.00 H new ATOM 0 HA CYS A 13 0.207 -2.714 2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.664 -1.131 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.520 -1.922 -0.347 1.00 0.00 H new ATOM 200 N VAL A 14 0.678 -5.276 1.017 1.00 0.00 N ATOM 201 CA VAL A 14 0.155 -6.482 0.379 1.00 0.00 C ATOM 202 C VAL A 14 -1.355 -6.618 0.604 1.00 0.00 C ATOM 203 O VAL A 14 -2.060 -7.202 -0.222 1.00 0.00 O ATOM 204 CB VAL A 14 0.880 -7.749 0.886 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.308 -8.218 2.218 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.812 -8.852 -0.160 1.00 0.00 C ATOM 0 H VAL A 14 1.490 -5.436 1.613 1.00 0.00 H new ATOM 0 HA VAL A 14 0.341 -6.384 -0.691 1.00 0.00 H new ATOM 0 HB VAL A 14 1.928 -7.498 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.839 -9.111 2.548 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.426 -7.430 2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.751 -8.449 2.098 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.327 -9.738 0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.231 -9.097 -0.363 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.291 -8.512 -1.078 1.00 0.00 H new ATOM 216 N MET A 15 -1.847 -6.056 1.714 1.00 0.00 N ATOM 217 CA MET A 15 -3.274 -6.091 2.029 1.00 0.00 C ATOM 218 C MET A 15 -4.090 -5.473 0.889 1.00 0.00 C ATOM 219 O MET A 15 -5.259 -5.807 0.699 1.00 0.00 O ATOM 220 CB MET A 15 -3.556 -5.345 3.338 1.00 0.00 C ATOM 221 CG MET A 15 -2.808 -5.904 4.539 1.00 0.00 C ATOM 222 SD MET A 15 -2.736 -4.744 5.917 1.00 0.00 S ATOM 223 CE MET A 15 -1.744 -5.672 7.086 1.00 0.00 C ATOM 0 H MET A 15 -1.276 -5.572 2.407 1.00 0.00 H new ATOM 0 HA MET A 15 -3.570 -7.133 2.149 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.289 -4.296 3.212 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.626 -5.379 3.541 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.293 -6.823 4.868 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.794 -6.169 4.239 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.609 -5.086 7.995 1.00 0.00 H new ATOM 0 HE2 MET A 15 -2.248 -6.607 7.329 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.770 -5.888 6.646 1.00 0.00 H new ATOM 233 N CYS A 16 -3.453 -4.578 0.122 1.00 0.00 N ATOM 234 CA CYS A 16 -4.102 -3.922 -1.006 1.00 0.00 C ATOM 235 C CYS A 16 -4.028 -4.805 -2.254 1.00 0.00 C ATOM 236 O CYS A 16 -5.020 -4.963 -2.967 1.00 0.00 O ATOM 237 CB CYS A 16 -3.440 -2.566 -1.283 1.00 0.00 C ATOM 238 SG CYS A 16 -4.502 -1.379 -2.172 1.00 0.00 S ATOM 0 H CYS A 16 -2.484 -4.295 0.269 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.150 -3.760 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.135 -2.123 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.533 -2.730 -1.864 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.853 -0.268 -2.354 1.00 0.00 H new ATOM 243 N GLY A 17 -2.852 -5.384 -2.512 1.00 0.00 N ATOM 244 CA GLY A 17 -2.692 -6.246 -3.674 1.00 0.00 C ATOM 245 C GLY A 17 -1.361 -6.982 -3.702 1.00 0.00 C ATOM 246 O GLY A 17 -0.616 -6.978 -2.720 1.00 0.00 O ATOM 0 H GLY A 17 -2.014 -5.272 -1.941 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.502 -6.975 -3.691 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.785 -5.645 -4.579 1.00 0.00 H new ATOM 250 N LEU A 18 -1.066 -7.608 -4.841 1.00 0.00 N ATOM 251 CA LEU A 18 0.177 -8.350 -5.027 1.00 0.00 C ATOM 252 C LEU A 18 1.267 -7.454 -5.608 1.00 0.00 C ATOM 253 O LEU A 18 1.507 -7.441 -6.817 1.00 0.00 O ATOM 254 CB LEU A 18 -0.042 -9.578 -5.922 1.00 0.00 C ATOM 255 CG LEU A 18 -0.938 -9.358 -7.146 1.00 0.00 C ATOM 256 CD1 LEU A 18 -0.370 -10.077 -8.360 1.00 0.00 C ATOM 257 CD2 LEU A 18 -2.359 -9.828 -6.862 1.00 0.00 C ATOM 0 H LEU A 18 -1.679 -7.614 -5.656 1.00 0.00 H new ATOM 0 HA LEU A 18 0.505 -8.697 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.930 -9.932 -6.265 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.475 -10.374 -5.316 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.967 -8.290 -7.362 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.020 -9.909 -9.219 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.626 -9.692 -8.578 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.309 -11.146 -8.154 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.980 -9.663 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.349 -10.890 -6.619 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.767 -9.267 -6.021 1.00 0.00 H new ATOM 269 N GLY A 19 1.909 -6.697 -4.731 1.00 0.00 N ATOM 270 CA GLY A 19 2.966 -5.787 -5.147 1.00 0.00 C ATOM 271 C GLY A 19 2.471 -4.358 -5.232 1.00 0.00 C ATOM 272 O GLY A 19 2.096 -3.889 -6.306 1.00 0.00 O ATOM 0 H GLY A 19 1.717 -6.694 -3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.795 -5.844 -4.441 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.352 -6.097 -6.118 1.00 0.00 H new ATOM 276 N ILE A 20 2.432 -3.681 -4.086 1.00 0.00 N ATOM 277 CA ILE A 20 1.938 -2.312 -4.017 1.00 0.00 C ATOM 278 C ILE A 20 3.048 -1.313 -3.725 1.00 0.00 C ATOM 279 O ILE A 20 4.009 -1.624 -3.026 1.00 0.00 O ATOM 280 CB ILE A 20 0.864 -2.182 -2.915 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.171 -3.524 -2.673 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.148 -1.105 -3.271 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.349 -4.172 -3.937 1.00 0.00 C ATOM 0 H ILE A 20 2.738 -4.062 -3.191 1.00 0.00 H new ATOM 0 HA ILE A 20 1.513 -2.085 -4.995 1.00 0.00 H new ATOM 0 HB ILE A 20 1.360 -1.886 -1.991 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.872 -4.203 -2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.659 -3.376 -1.982 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.895 -1.032 -2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.362 -0.148 -3.379 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.638 -1.362 -4.210 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.828 -5.119 -3.690 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.074 -3.512 -4.412 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.480 -4.352 -4.621 1.00 0.00 H new ATOM 295 N SER A 21 2.885 -0.095 -4.237 1.00 0.00 N ATOM 296 CA SER A 21 3.850 0.968 -3.999 1.00 0.00 C ATOM 297 C SER A 21 3.440 1.739 -2.749 1.00 0.00 C ATOM 298 O SER A 21 2.278 2.127 -2.609 1.00 0.00 O ATOM 299 CB SER A 21 3.935 1.908 -5.203 1.00 0.00 C ATOM 300 OG SER A 21 4.273 1.198 -6.383 1.00 0.00 O ATOM 0 H SER A 21 2.093 0.177 -4.819 1.00 0.00 H new ATOM 0 HA SER A 21 4.837 0.529 -3.852 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.980 2.414 -5.341 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.681 2.680 -5.013 1.00 0.00 H new ATOM 0 HG SER A 21 4.319 1.821 -7.138 1.00 0.00 H new ATOM 306 N CYS A 22 4.376 1.932 -1.829 1.00 0.00 N ATOM 307 CA CYS A 22 4.075 2.629 -0.582 1.00 0.00 C ATOM 308 C CYS A 22 4.466 4.105 -0.638 1.00 0.00 C ATOM 309 O CYS A 22 5.604 4.450 -0.961 1.00 0.00 O ATOM 310 CB CYS A 22 4.772 1.944 0.597 1.00 0.00 C ATOM 311 SG CYS A 22 3.960 2.219 2.206 1.00 0.00 S ATOM 0 H CYS A 22 5.343 1.619 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 22 2.995 2.580 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.818 0.872 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.800 2.302 0.655 1.00 0.00 H new ATOM 316 N LYS A 23 3.513 4.964 -0.282 1.00 0.00 N ATOM 317 CA LYS A 23 3.731 6.405 -0.246 1.00 0.00 C ATOM 318 C LYS A 23 4.111 6.813 1.172 1.00 0.00 C ATOM 319 O LYS A 23 4.619 5.985 1.922 1.00 0.00 O ATOM 320 CB LYS A 23 2.472 7.145 -0.720 1.00 0.00 C ATOM 321 CG LYS A 23 1.315 7.093 0.268 1.00 0.00 C ATOM 322 CD LYS A 23 -0.011 7.390 -0.410 1.00 0.00 C ATOM 323 CE LYS A 23 -0.461 8.820 -0.152 1.00 0.00 C ATOM 324 NZ LYS A 23 0.020 9.758 -1.206 1.00 0.00 N ATOM 0 H LYS A 23 2.571 4.680 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 23 4.544 6.674 -0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.726 8.187 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.146 6.717 -1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.275 6.107 0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.485 7.814 1.067 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.083 7.225 -1.483 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.770 6.697 -0.046 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.549 8.854 -0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.091 9.146 0.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.309 10.721 -0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.060 9.746 -1.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.354 9.463 -2.130 1.00 0.00 H new ATOM 338 N ASN A 24 3.863 8.077 1.524 1.00 0.00 N ATOM 339 CA ASN A 24 4.170 8.616 2.851 1.00 0.00 C ATOM 340 C ASN A 24 3.517 7.792 3.969 1.00 0.00 C ATOM 341 O ASN A 24 2.634 8.271 4.683 1.00 0.00 O ATOM 342 CB ASN A 24 3.717 10.079 2.949 1.00 0.00 C ATOM 343 CG ASN A 24 4.716 11.046 2.335 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.900 10.735 2.196 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.243 12.233 1.968 1.00 0.00 N ATOM 0 H ASN A 24 3.441 8.759 0.893 1.00 0.00 H new ATOM 0 HA ASN A 24 5.251 8.560 2.983 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.755 10.191 2.449 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.564 10.338 3.997 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.868 12.925 1.554 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.255 12.452 2.100 1.00 0.00 H new ATOM 352 N GLY A 25 3.957 6.547 4.093 1.00 0.00 N ATOM 353 CA GLY A 25 3.432 5.638 5.093 1.00 0.00 C ATOM 354 C GLY A 25 2.086 5.046 4.707 1.00 0.00 C ATOM 355 O GLY A 25 1.363 4.542 5.570 1.00 0.00 O ATOM 0 H GLY A 25 4.685 6.143 3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.146 4.830 5.253 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.332 6.167 6.041 1.00 0.00 H new ATOM 359 N TYR A 26 1.737 5.100 3.415 1.00 0.00 N ATOM 360 CA TYR A 26 0.451 4.561 2.963 1.00 0.00 C ATOM 361 C TYR A 26 0.542 3.919 1.581 1.00 0.00 C ATOM 362 O TYR A 26 1.620 3.808 1.004 1.00 0.00 O ATOM 363 CB TYR A 26 -0.616 5.662 2.971 1.00 0.00 C ATOM 364 CG TYR A 26 -0.998 6.103 4.365 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.630 5.225 5.237 1.00 0.00 C ATOM 366 CD2 TYR A 26 -0.720 7.388 4.813 1.00 0.00 C ATOM 367 CE1 TYR A 26 -1.975 5.614 6.515 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.065 7.786 6.091 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.691 6.896 6.938 1.00 0.00 C ATOM 370 OH TYR A 26 -2.032 7.289 8.214 1.00 0.00 O ATOM 0 H TYR A 26 2.315 5.503 2.678 1.00 0.00 H new ATOM 0 HA TYR A 26 0.166 3.775 3.662 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.247 6.522 2.412 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.505 5.303 2.453 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.855 4.221 4.909 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.227 8.086 4.153 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.465 4.919 7.181 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.845 8.789 6.425 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.761 8.221 8.353 1.00 0.00 H new ATOM 380 N CYS A 27 -0.608 3.481 1.067 1.00 0.00 N ATOM 381 CA CYS A 27 -0.684 2.829 -0.236 1.00 0.00 C ATOM 382 C CYS A 27 -0.822 3.842 -1.368 1.00 0.00 C ATOM 383 O CYS A 27 -1.562 4.821 -1.256 1.00 0.00 O ATOM 384 CB CYS A 27 -1.872 1.863 -0.269 1.00 0.00 C ATOM 385 SG CYS A 27 -1.416 0.128 -0.563 1.00 0.00 S ATOM 0 H CYS A 27 -1.507 3.569 1.541 1.00 0.00 H new ATOM 0 HA CYS A 27 0.246 2.280 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.407 1.931 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.563 2.182 -1.049 1.00 0.00 H new ATOM 390 N GLN A 28 -0.115 3.584 -2.464 1.00 0.00 N ATOM 391 CA GLN A 28 -0.159 4.449 -3.638 1.00 0.00 C ATOM 392 C GLN A 28 -1.258 3.992 -4.601 1.00 0.00 C ATOM 393 O GLN A 28 -2.025 4.806 -5.115 1.00 0.00 O ATOM 394 CB GLN A 28 1.191 4.437 -4.357 1.00 0.00 C ATOM 395 CG GLN A 28 2.110 5.580 -3.960 1.00 0.00 C ATOM 396 CD GLN A 28 3.264 5.763 -4.929 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.129 6.433 -5.952 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.408 5.163 -4.614 1.00 0.00 N ATOM 0 H GLN A 28 0.500 2.776 -2.563 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.379 5.464 -3.306 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.693 3.492 -4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.019 4.479 -5.433 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.534 6.504 -3.908 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.505 5.394 -2.961 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.478 4.616 -3.756 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.216 5.249 -5.231 1.00 0.00 H new ATOM 407 N GLY A 29 -1.313 2.679 -4.841 1.00 0.00 N ATOM 408 CA GLY A 29 -2.300 2.112 -5.742 1.00 0.00 C ATOM 409 C GLY A 29 -1.971 0.674 -6.098 1.00 0.00 C ATOM 410 O GLY A 29 -1.053 0.418 -6.880 1.00 0.00 O ATOM 0 H GLY A 29 -0.683 1.996 -4.421 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.285 2.156 -5.278 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.349 2.710 -6.652 1.00 0.00 H new