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= -0.198 X(o=-0.2,f=-0.26) USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= -0.331 (180deg=-0.901) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 180:sc= -0.0846 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= -0.133 K(o=-0.13,f=-2.1!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0642 X(o=-0.064,f=0) USER MOD ----------------------------------------------------------------- ATOM 52 N PRO A 4 -7.128 3.530 2.996 1.00 0.00 N ATOM 53 CA PRO A 4 -6.855 3.071 4.348 1.00 0.00 C ATOM 54 C PRO A 4 -5.750 2.006 4.411 1.00 0.00 C ATOM 55 O PRO A 4 -5.582 1.352 5.442 1.00 0.00 O ATOM 56 CB PRO A 4 -8.200 2.463 4.736 1.00 0.00 C ATOM 57 CG PRO A 4 -8.737 1.882 3.463 1.00 0.00 C ATOM 58 CD PRO A 4 -8.048 2.597 2.319 1.00 0.00 C ATOM 0 HA PRO A 4 -6.496 3.868 5.000 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.082 1.697 5.502 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.873 3.218 5.142 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.545 0.810 3.418 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.817 2.015 3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.510 1.900 1.676 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.763 3.126 1.688 1.00 0.00 H new ATOM 66 N VAL A 5 -5.000 1.828 3.315 1.00 0.00 N ATOM 67 CA VAL A 5 -3.931 0.835 3.288 1.00 0.00 C ATOM 68 C VAL A 5 -2.592 1.477 3.627 1.00 0.00 C ATOM 69 O VAL A 5 -1.986 2.158 2.799 1.00 0.00 O ATOM 70 CB VAL A 5 -3.824 0.111 1.923 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.626 -1.385 2.126 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.053 0.375 1.059 1.00 0.00 C ATOM 0 H VAL A 5 -5.115 2.354 2.449 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.185 0.089 4.041 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.955 0.510 1.400 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.553 -1.877 1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.710 -1.557 2.690 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.474 -1.793 2.677 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.948 -0.147 0.108 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.944 0.015 1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.147 1.446 0.877 1.00 0.00 H new ATOM 82 N ASN A 6 -2.140 1.253 4.855 1.00 0.00 N ATOM 83 CA ASN A 6 -0.868 1.801 5.327 1.00 0.00 C ATOM 84 C ASN A 6 0.280 0.836 5.045 1.00 0.00 C ATOM 85 O ASN A 6 0.056 -0.347 4.778 1.00 0.00 O ATOM 86 CB ASN A 6 -0.927 2.115 6.828 1.00 0.00 C ATOM 87 CG ASN A 6 -1.489 0.969 7.653 1.00 0.00 C ATOM 88 OD1 ASN A 6 -2.678 0.941 7.964 1.00 0.00 O ATOM 89 ND2 ASN A 6 -0.634 0.015 8.011 1.00 0.00 N ATOM 0 H ASN A 6 -2.637 0.693 5.548 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.688 2.728 4.783 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.075 2.354 7.183 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.540 3.003 6.984 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.957 -0.778 8.565 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.345 0.077 7.732 1.00 0.00 H new ATOM 96 N CYS A 7 1.512 1.348 5.111 1.00 0.00 N ATOM 97 CA CYS A 7 2.701 0.518 4.864 1.00 0.00 C ATOM 98 C CYS A 7 4.000 1.306 5.030 1.00 0.00 C ATOM 99 O CYS A 7 3.994 2.531 5.173 1.00 0.00 O ATOM 100 CB CYS A 7 2.670 -0.077 3.445 1.00 0.00 C ATOM 101 SG CYS A 7 2.365 1.143 2.122 1.00 0.00 S ATOM 0 H CYS A 7 1.715 2.323 5.331 1.00 0.00 H new ATOM 0 HA CYS A 7 2.676 -0.280 5.607 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.621 -0.574 3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.895 -0.843 3.402 1.00 0.00 H new ATOM 106 N LYS A 8 5.116 0.577 4.968 1.00 0.00 N ATOM 107 CA LYS A 8 6.450 1.162 5.064 1.00 0.00 C ATOM 108 C LYS A 8 7.216 0.887 3.767 1.00 0.00 C ATOM 109 O LYS A 8 7.816 1.792 3.185 1.00 0.00 O ATOM 110 CB LYS A 8 7.210 0.598 6.268 1.00 0.00 C ATOM 111 CG LYS A 8 6.919 1.334 7.566 1.00 0.00 C ATOM 112 CD LYS A 8 8.010 1.104 8.602 1.00 0.00 C ATOM 113 CE LYS A 8 7.962 2.140 9.718 1.00 0.00 C ATOM 114 NZ LYS A 8 7.948 3.540 9.200 1.00 0.00 N ATOM 0 H LYS A 8 5.118 -0.436 4.850 1.00 0.00 H new ATOM 0 HA LYS A 8 6.356 2.238 5.208 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.952 -0.454 6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.280 0.643 6.066 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.827 2.402 7.366 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.961 1.001 7.966 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.902 0.107 9.028 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.985 1.139 8.116 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.073 1.973 10.326 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.825 2.006 10.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.348 4.179 9.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.517 3.594 8.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.969 3.823 8.991 1.00 0.00 H new ATOM 128 N THR A 9 7.161 -0.370 3.310 1.00 0.00 N ATOM 129 CA THR A 9 7.815 -0.784 2.066 1.00 0.00 C ATOM 130 C THR A 9 6.765 -1.148 1.007 1.00 0.00 C ATOM 131 O THR A 9 5.561 -1.023 1.246 1.00 0.00 O ATOM 132 CB THR A 9 8.758 -1.974 2.309 1.00 0.00 C ATOM 133 OG1 THR A 9 8.152 -2.953 3.142 1.00 0.00 O ATOM 134 CG2 THR A 9 10.077 -1.575 2.942 1.00 0.00 C ATOM 0 H THR A 9 6.666 -1.122 3.789 1.00 0.00 H new ATOM 0 HA THR A 9 8.410 0.054 1.701 1.00 0.00 H new ATOM 0 HB THR A 9 8.957 -2.382 1.318 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.774 -3.698 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.694 -2.462 3.086 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.596 -0.873 2.289 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.890 -1.103 3.906 1.00 0.00 H new ATOM 142 N ASP A 10 7.225 -1.590 -0.168 1.00 0.00 N ATOM 143 CA ASP A 10 6.321 -1.957 -1.266 1.00 0.00 C ATOM 144 C ASP A 10 5.387 -3.115 -0.888 1.00 0.00 C ATOM 145 O ASP A 10 4.162 -2.975 -0.943 1.00 0.00 O ATOM 146 CB ASP A 10 7.118 -2.312 -2.534 1.00 0.00 C ATOM 147 CG ASP A 10 8.263 -3.275 -2.271 1.00 0.00 C ATOM 148 OD1 ASP A 10 9.327 -2.818 -1.804 1.00 0.00 O ATOM 149 OD2 ASP A 10 8.095 -4.485 -2.536 1.00 0.00 O ATOM 0 H ASP A 10 8.215 -1.703 -0.384 1.00 0.00 H new ATOM 0 HA ASP A 10 5.699 -1.085 -1.468 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.443 -2.752 -3.268 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.515 -1.397 -2.974 1.00 0.00 H new ATOM 154 N ARG A 11 5.963 -4.259 -0.511 1.00 0.00 N ATOM 155 CA ARG A 11 5.171 -5.435 -0.142 1.00 0.00 C ATOM 156 C ARG A 11 4.479 -5.286 1.219 1.00 0.00 C ATOM 157 O ARG A 11 3.788 -6.206 1.663 1.00 0.00 O ATOM 158 CB ARG A 11 6.054 -6.687 -0.140 1.00 0.00 C ATOM 159 CG ARG A 11 6.112 -7.391 -1.486 1.00 0.00 C ATOM 160 CD ARG A 11 4.790 -8.068 -1.818 1.00 0.00 C ATOM 161 NE ARG A 11 4.652 -8.331 -3.251 1.00 0.00 N ATOM 162 CZ ARG A 11 5.222 -9.361 -3.883 1.00 0.00 C ATOM 163 NH1 ARG A 11 5.983 -10.228 -3.217 1.00 0.00 N ATOM 164 NH2 ARG A 11 5.032 -9.523 -5.189 1.00 0.00 N ATOM 0 H ARG A 11 6.972 -4.396 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 11 4.386 -5.532 -0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.064 -6.409 0.159 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.680 -7.384 0.610 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.358 -6.669 -2.265 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.910 -8.134 -1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.716 -9.006 -1.269 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.966 -7.437 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 11 4.085 -7.687 -3.802 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.135 -10.109 -2.215 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.414 -11.011 -3.709 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.452 -8.862 -5.706 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.466 -10.308 -5.674 1.00 0.00 H new ATOM 178 N ASP A 12 4.625 -4.129 1.869 1.00 0.00 N ATOM 179 CA ASP A 12 3.973 -3.906 3.155 1.00 0.00 C ATOM 180 C ASP A 12 2.503 -3.610 2.928 1.00 0.00 C ATOM 181 O ASP A 12 1.658 -3.907 3.774 1.00 0.00 O ATOM 182 CB ASP A 12 4.635 -2.760 3.925 1.00 0.00 C ATOM 183 CG ASP A 12 5.643 -3.236 4.958 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.568 -4.409 5.385 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.511 -2.427 5.346 1.00 0.00 O ATOM 0 H ASP A 12 5.181 -3.344 1.530 1.00 0.00 H new ATOM 0 HA ASP A 12 4.076 -4.808 3.758 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.134 -2.097 3.218 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.864 -2.173 4.423 1.00 0.00 H new ATOM 190 N CYS A 13 2.202 -3.053 1.756 1.00 0.00 N ATOM 191 CA CYS A 13 0.835 -2.753 1.388 1.00 0.00 C ATOM 192 C CYS A 13 0.224 -3.931 0.624 1.00 0.00 C ATOM 193 O CYS A 13 -0.726 -3.757 -0.139 1.00 0.00 O ATOM 194 CB CYS A 13 0.783 -1.481 0.543 1.00 0.00 C ATOM 195 SG CYS A 13 -0.485 -0.291 1.073 1.00 0.00 S ATOM 0 H CYS A 13 2.894 -2.803 1.049 1.00 0.00 H new ATOM 0 HA CYS A 13 0.253 -2.589 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.758 -0.995 0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.598 -1.755 -0.496 1.00 0.00 H new ATOM 200 N VAL A 14 0.778 -5.139 0.839 1.00 0.00 N ATOM 201 CA VAL A 14 0.284 -6.345 0.175 1.00 0.00 C ATOM 202 C VAL A 14 -1.234 -6.488 0.334 1.00 0.00 C ATOM 203 O VAL A 14 -1.903 -7.052 -0.533 1.00 0.00 O ATOM 204 CB VAL A 14 0.994 -7.615 0.703 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.364 -8.105 2.000 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.987 -8.707 -0.358 1.00 0.00 C ATOM 0 H VAL A 14 1.566 -5.299 1.467 1.00 0.00 H new ATOM 0 HA VAL A 14 0.513 -6.240 -0.886 1.00 0.00 H new ATOM 0 HB VAL A 14 2.030 -7.357 0.923 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.886 -8.998 2.343 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.440 -7.326 2.758 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.686 -8.342 1.828 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.490 -9.593 0.029 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.042 -8.957 -0.616 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.508 -8.353 -1.248 1.00 0.00 H new ATOM 216 N MET A 15 -1.776 -5.952 1.438 1.00 0.00 N ATOM 217 CA MET A 15 -3.217 -5.998 1.688 1.00 0.00 C ATOM 218 C MET A 15 -3.988 -5.385 0.513 1.00 0.00 C ATOM 219 O MET A 15 -5.139 -5.742 0.261 1.00 0.00 O ATOM 220 CB MET A 15 -3.561 -5.252 2.982 1.00 0.00 C ATOM 221 CG MET A 15 -3.453 -6.113 4.232 1.00 0.00 C ATOM 222 SD MET A 15 -5.060 -6.510 4.946 1.00 0.00 S ATOM 223 CE MET A 15 -5.117 -5.356 6.317 1.00 0.00 C ATOM 0 H MET A 15 -1.237 -5.484 2.167 1.00 0.00 H new ATOM 0 HA MET A 15 -3.510 -7.043 1.794 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.896 -4.394 3.084 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.576 -4.862 2.907 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.931 -7.038 3.987 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.849 -5.593 4.975 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.055 -5.480 6.858 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.282 -5.549 6.990 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.049 -4.336 5.937 1.00 0.00 H new ATOM 233 N CYS A 16 -3.334 -4.469 -0.210 1.00 0.00 N ATOM 234 CA CYS A 16 -3.940 -3.814 -1.362 1.00 0.00 C ATOM 235 C CYS A 16 -3.787 -4.678 -2.619 1.00 0.00 C ATOM 236 O CYS A 16 -4.741 -4.845 -3.380 1.00 0.00 O ATOM 237 CB CYS A 16 -3.298 -2.438 -1.588 1.00 0.00 C ATOM 238 SG CYS A 16 -4.359 -1.255 -2.482 1.00 0.00 S ATOM 0 H CYS A 16 -2.380 -4.167 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.003 -3.681 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.031 -2.011 -0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.370 -2.570 -2.145 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.729 -0.126 -2.620 1.00 0.00 H new ATOM 243 N GLY A 17 -2.588 -5.231 -2.830 1.00 0.00 N ATOM 244 CA GLY A 17 -2.358 -6.073 -3.997 1.00 0.00 C ATOM 245 C GLY A 17 -0.994 -6.747 -3.997 1.00 0.00 C ATOM 246 O GLY A 17 -0.269 -6.710 -3.001 1.00 0.00 O ATOM 0 H GLY A 17 -1.780 -5.112 -2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.133 -6.838 -4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.456 -5.467 -4.898 1.00 0.00 H new ATOM 250 N LEU A 18 -0.646 -7.360 -5.130 1.00 0.00 N ATOM 251 CA LEU A 18 0.631 -8.046 -5.289 1.00 0.00 C ATOM 252 C LEU A 18 1.692 -7.099 -5.848 1.00 0.00 C ATOM 253 O LEU A 18 1.963 -7.083 -7.051 1.00 0.00 O ATOM 254 CB LEU A 18 0.477 -9.268 -6.197 1.00 0.00 C ATOM 255 CG LEU A 18 -0.468 -10.352 -5.671 1.00 0.00 C ATOM 256 CD1 LEU A 18 -1.220 -11.010 -6.818 1.00 0.00 C ATOM 257 CD2 LEU A 18 0.304 -11.389 -4.866 1.00 0.00 C ATOM 0 H LEU A 18 -1.241 -7.393 -5.958 1.00 0.00 H new ATOM 0 HA LEU A 18 0.957 -8.383 -4.305 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.117 -8.935 -7.171 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.461 -9.710 -6.355 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.198 -9.882 -5.012 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.886 -11.777 -6.424 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.805 -10.259 -7.348 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.508 -11.466 -7.506 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.384 -12.151 -4.500 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.058 -11.855 -5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.791 -10.904 -4.020 1.00 0.00 H new ATOM 269 N GLY A 19 2.272 -6.305 -4.959 1.00 0.00 N ATOM 270 CA GLY A 19 3.292 -5.342 -5.353 1.00 0.00 C ATOM 271 C GLY A 19 2.736 -3.935 -5.392 1.00 0.00 C ATOM 272 O GLY A 19 2.332 -3.450 -6.451 1.00 0.00 O ATOM 0 H GLY A 19 2.055 -6.308 -3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.126 -5.386 -4.653 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.685 -5.607 -6.334 1.00 0.00 H new ATOM 276 N ILE A 20 2.674 -3.295 -4.226 1.00 0.00 N ATOM 277 CA ILE A 20 2.118 -1.953 -4.112 1.00 0.00 C ATOM 278 C ILE A 20 3.178 -0.910 -3.782 1.00 0.00 C ATOM 279 O ILE A 20 4.130 -1.187 -3.054 1.00 0.00 O ATOM 280 CB ILE A 20 1.033 -1.910 -3.012 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.375 -3.282 -2.846 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.007 -0.844 -3.321 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.107 -3.885 -4.148 1.00 0.00 C ATOM 0 H ILE A 20 3.004 -3.688 -3.345 1.00 0.00 H new ATOM 0 HA ILE A 20 1.688 -1.714 -5.085 1.00 0.00 H new ATOM 0 HB ILE A 20 1.514 -1.649 -2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.088 -3.964 -2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.470 -3.190 -2.163 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.761 -0.832 -2.534 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.477 0.131 -3.376 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.484 -1.066 -4.276 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.562 -4.856 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.844 -3.224 -4.604 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.737 -4.010 -4.826 1.00 0.00 H new ATOM 295 N SER A 21 2.982 0.301 -4.295 1.00 0.00 N ATOM 296 CA SER A 21 3.897 1.401 -4.025 1.00 0.00 C ATOM 297 C SER A 21 3.461 2.100 -2.742 1.00 0.00 C ATOM 298 O SER A 21 2.285 2.432 -2.580 1.00 0.00 O ATOM 299 CB SER A 21 3.925 2.389 -5.193 1.00 0.00 C ATOM 300 OG SER A 21 4.255 1.734 -6.407 1.00 0.00 O ATOM 0 H SER A 21 2.197 0.544 -4.900 1.00 0.00 H new ATOM 0 HA SER A 21 4.907 1.008 -3.904 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.952 2.871 -5.289 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.652 3.175 -4.991 1.00 0.00 H new ATOM 0 HG SER A 21 4.265 2.386 -7.138 1.00 0.00 H new ATOM 306 N CYS A 22 4.396 2.294 -1.820 1.00 0.00 N ATOM 307 CA CYS A 22 4.074 2.928 -0.545 1.00 0.00 C ATOM 308 C CYS A 22 4.432 4.414 -0.541 1.00 0.00 C ATOM 309 O CYS A 22 5.556 4.798 -0.868 1.00 0.00 O ATOM 310 CB CYS A 22 4.788 2.209 0.607 1.00 0.00 C ATOM 311 SG CYS A 22 3.965 2.393 2.224 1.00 0.00 S ATOM 0 H CYS A 22 5.374 2.025 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 22 2.996 2.847 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.863 1.148 0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.806 2.591 0.684 1.00 0.00 H new ATOM 316 N LYS A 23 3.464 5.235 -0.137 1.00 0.00 N ATOM 317 CA LYS A 23 3.645 6.678 -0.039 1.00 0.00 C ATOM 318 C LYS A 23 4.033 7.035 1.395 1.00 0.00 C ATOM 319 O LYS A 23 4.545 6.182 2.115 1.00 0.00 O ATOM 320 CB LYS A 23 2.360 7.410 -0.462 1.00 0.00 C ATOM 321 CG LYS A 23 1.248 7.367 0.580 1.00 0.00 C ATOM 322 CD LYS A 23 -0.116 7.186 -0.065 1.00 0.00 C ATOM 323 CE LYS A 23 -1.093 8.277 0.355 1.00 0.00 C ATOM 324 NZ LYS A 23 -2.246 8.380 -0.583 1.00 0.00 N ATOM 0 H LYS A 23 2.533 4.916 0.131 1.00 0.00 H new ATOM 0 HA LYS A 23 4.442 6.995 -0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.602 8.451 -0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.992 6.970 -1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.433 6.550 1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.257 8.289 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.008 7.193 -1.150 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.520 6.212 0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.460 8.069 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.573 9.234 0.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.888 9.133 -0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.898 8.604 -1.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.758 7.475 -0.605 1.00 0.00 H new ATOM 338 N ASN A 24 3.783 8.284 1.794 1.00 0.00 N ATOM 339 CA ASN A 24 4.093 8.773 3.140 1.00 0.00 C ATOM 340 C ASN A 24 3.409 7.928 4.221 1.00 0.00 C ATOM 341 O ASN A 24 2.519 8.396 4.935 1.00 0.00 O ATOM 342 CB ASN A 24 3.684 10.247 3.277 1.00 0.00 C ATOM 343 CG ASN A 24 4.602 11.031 4.201 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.743 10.636 4.450 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.110 12.155 4.713 1.00 0.00 N ATOM 0 H ASN A 24 3.358 8.988 1.190 1.00 0.00 H new ATOM 0 HA ASN A 24 5.170 8.686 3.285 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.685 10.712 2.291 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.663 10.302 3.655 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.682 12.725 5.336 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.161 12.448 4.482 1.00 0.00 H new ATOM 352 N GLY A 25 3.833 6.674 4.314 1.00 0.00 N ATOM 353 CA GLY A 25 3.280 5.743 5.277 1.00 0.00 C ATOM 354 C GLY A 25 1.951 5.147 4.835 1.00 0.00 C ATOM 355 O GLY A 25 1.204 4.625 5.665 1.00 0.00 O ATOM 0 H GLY A 25 4.566 6.279 3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.994 4.937 5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.143 6.254 6.230 1.00 0.00 H new ATOM 359 N TYR A 26 1.642 5.220 3.532 1.00 0.00 N ATOM 360 CA TYR A 26 0.372 4.678 3.031 1.00 0.00 C ATOM 361 C TYR A 26 0.499 4.074 1.631 1.00 0.00 C ATOM 362 O TYR A 26 1.592 3.976 1.083 1.00 0.00 O ATOM 363 CB TYR A 26 -0.707 5.767 3.047 1.00 0.00 C ATOM 364 CG TYR A 26 -1.143 6.148 4.443 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.764 5.220 5.270 1.00 0.00 C ATOM 366 CD2 TYR A 26 -0.927 7.428 4.936 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.156 5.555 6.549 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.318 7.772 6.216 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.934 6.833 7.018 1.00 0.00 C ATOM 370 OH TYR A 26 -2.321 7.173 8.296 1.00 0.00 O ATOM 0 H TYR A 26 2.240 5.640 2.820 1.00 0.00 H new ATOM 0 HA TYR A 26 0.083 3.867 3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.329 6.653 2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.573 5.420 2.484 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.943 4.219 4.905 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.446 8.165 4.310 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.634 4.821 7.180 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.142 8.771 6.587 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.091 8.110 8.469 1.00 0.00 H new ATOM 380 N CYS A 27 -0.638 3.650 1.072 1.00 0.00 N ATOM 381 CA CYS A 27 -0.678 3.031 -0.251 1.00 0.00 C ATOM 382 C CYS A 27 -0.839 4.066 -1.363 1.00 0.00 C ATOM 383 O CYS A 27 -1.638 4.999 -1.251 1.00 0.00 O ATOM 384 CB CYS A 27 -1.830 2.027 -0.326 1.00 0.00 C ATOM 385 SG CYS A 27 -1.312 0.319 -0.673 1.00 0.00 S ATOM 0 H CYS A 27 -1.550 3.726 1.522 1.00 0.00 H new ATOM 0 HA CYS A 27 0.274 2.521 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.374 2.045 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.526 2.348 -1.101 1.00 0.00 H new ATOM 390 N GLN A 28 -0.083 3.876 -2.442 1.00 0.00 N ATOM 391 CA GLN A 28 -0.139 4.769 -3.597 1.00 0.00 C ATOM 392 C GLN A 28 -1.184 4.286 -4.603 1.00 0.00 C ATOM 393 O GLN A 28 -1.974 5.078 -5.119 1.00 0.00 O ATOM 394 CB GLN A 28 1.231 4.837 -4.277 1.00 0.00 C ATOM 395 CG GLN A 28 2.072 6.031 -3.856 1.00 0.00 C ATOM 396 CD GLN A 28 3.251 6.263 -4.783 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.117 6.904 -5.826 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.416 5.741 -4.411 1.00 0.00 N ATOM 0 H GLN A 28 0.579 3.107 -2.540 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.420 5.762 -3.246 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.781 3.922 -4.056 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.088 4.869 -5.357 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.447 6.924 -3.837 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.437 5.875 -2.841 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.485 5.216 -3.539 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.241 5.865 -4.998 1.00 0.00 H new ATOM 407 N GLY A 29 -1.172 2.979 -4.878 1.00 0.00 N ATOM 408 CA GLY A 29 -2.106 2.393 -5.824 1.00 0.00 C ATOM 409 C GLY A 29 -1.707 0.980 -6.206 1.00 0.00 C ATOM 410 O GLY A 29 -0.749 0.782 -6.956 1.00 0.00 O ATOM 0 H GLY A 29 -0.524 2.313 -4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.106 2.384 -5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.153 3.012 -6.720 1.00 0.00 H new