USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.91 K(o=-2.9,f=-2.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.2!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N PRO A 5 7.640 3.695 -8.470 1.00 0.00 N ATOM 63 CA PRO A 5 8.655 2.740 -8.926 1.00 0.00 C ATOM 64 C PRO A 5 10.045 3.362 -8.995 1.00 0.00 C ATOM 65 O PRO A 5 10.213 4.578 -8.908 1.00 0.00 O ATOM 66 CB PRO A 5 8.173 2.351 -10.326 1.00 0.00 C ATOM 67 CG PRO A 5 7.357 3.511 -10.782 1.00 0.00 C ATOM 68 CD PRO A 5 6.708 4.072 -9.547 1.00 0.00 C ATOM 0 HA PRO A 5 8.755 1.895 -8.245 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.012 2.169 -10.997 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.581 1.436 -10.301 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.981 4.260 -11.269 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.607 3.199 -11.509 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.586 5.153 -9.613 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.716 3.649 -9.387 1.00 0.00 H new ATOM 76 N PRO A 6 11.068 2.509 -9.155 1.00 0.00 N ATOM 77 CA PRO A 6 12.463 2.953 -9.241 1.00 0.00 C ATOM 78 C PRO A 6 12.755 3.701 -10.537 1.00 0.00 C ATOM 79 O PRO A 6 11.893 3.812 -11.409 1.00 0.00 O ATOM 80 CB PRO A 6 13.255 1.644 -9.188 1.00 0.00 C ATOM 81 CG PRO A 6 12.314 0.610 -9.702 1.00 0.00 C ATOM 82 CD PRO A 6 10.942 1.046 -9.267 1.00 0.00 C ATOM 0 HA PRO A 6 12.718 3.654 -8.446 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.154 1.700 -9.801 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.576 1.417 -8.171 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.373 0.534 -10.788 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.557 -0.373 -9.299 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.181 0.763 -9.994 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.659 0.593 -8.317 1.00 0.00 H new ATOM 90 N CYS A 7 13.976 4.211 -10.658 1.00 0.00 N ATOM 91 CA CYS A 7 14.382 4.949 -11.848 1.00 0.00 C ATOM 92 C CYS A 7 14.639 4.000 -13.015 1.00 0.00 C ATOM 93 O CYS A 7 14.492 2.785 -12.884 1.00 0.00 O ATOM 94 CB CYS A 7 15.639 5.772 -11.559 1.00 0.00 C ATOM 95 SG CYS A 7 15.302 7.450 -10.935 1.00 0.00 S ATOM 0 H CYS A 7 14.702 4.127 -9.946 1.00 0.00 H new ATOM 0 HA CYS A 7 13.570 5.623 -12.122 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.249 5.240 -10.829 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.229 5.847 -12.472 1.00 0.00 H new ATOM 100 N ARG A 8 15.025 4.564 -14.155 1.00 0.00 N ATOM 101 CA ARG A 8 15.302 3.768 -15.345 1.00 0.00 C ATOM 102 C ARG A 8 16.316 2.670 -15.041 1.00 0.00 C ATOM 103 O ARG A 8 16.854 2.596 -13.936 1.00 0.00 O ATOM 104 CB ARG A 8 15.824 4.662 -16.472 1.00 0.00 C ATOM 105 CG ARG A 8 14.723 5.298 -17.304 1.00 0.00 C ATOM 106 CD ARG A 8 15.291 6.245 -18.350 1.00 0.00 C ATOM 107 NE ARG A 8 16.247 5.578 -19.230 1.00 0.00 N ATOM 108 CZ ARG A 8 15.897 4.702 -20.165 1.00 0.00 C ATOM 109 NH1 ARG A 8 14.620 4.390 -20.341 1.00 0.00 N ATOM 110 NH2 ARG A 8 16.824 4.138 -20.928 1.00 0.00 N ATOM 0 H ARG A 8 15.153 5.568 -14.280 1.00 0.00 H new ATOM 0 HA ARG A 8 14.371 3.300 -15.663 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.444 5.449 -16.043 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.466 4.071 -17.125 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.141 4.519 -17.795 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.041 5.842 -16.651 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.477 6.658 -18.946 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.779 7.083 -17.853 1.00 0.00 H new ATOM 0 HE ARG A 8 17.237 5.797 -19.121 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.904 4.823 -19.758 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.354 3.717 -21.060 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.807 4.377 -20.797 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.554 3.465 -21.646 1.00 0.00 H new ATOM 124 N PHE A 9 16.573 1.819 -16.029 1.00 0.00 N ATOM 125 CA PHE A 9 17.521 0.723 -15.867 1.00 0.00 C ATOM 126 C PHE A 9 18.896 1.249 -15.465 1.00 0.00 C ATOM 127 O PHE A 9 19.539 1.979 -16.220 1.00 0.00 O ATOM 128 CB PHE A 9 17.630 -0.082 -17.164 1.00 0.00 C ATOM 129 CG PHE A 9 18.619 -1.209 -17.089 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.641 -2.057 -15.993 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.528 -1.421 -18.113 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.550 -3.096 -15.921 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.439 -2.458 -18.047 1.00 0.00 C ATOM 134 CZ PHE A 9 20.451 -3.296 -16.949 1.00 0.00 C ATOM 0 H PHE A 9 16.138 1.867 -16.950 1.00 0.00 H new ATOM 0 HA PHE A 9 17.153 0.072 -15.074 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.649 -0.486 -17.415 1.00 0.00 H new ATOM 0 HB3 PHE A 9 17.916 0.588 -17.975 1.00 0.00 H new ATOM 0 HD1 PHE A 9 17.940 -1.904 -15.186 1.00 0.00 H new ATOM 0 HD2 PHE A 9 19.525 -0.768 -18.973 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.556 -3.751 -15.062 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.141 -2.613 -18.853 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.163 -4.106 -16.894 1.00 0.00 H new ATOM 144 N CYS A 10 19.340 0.874 -14.270 1.00 0.00 N ATOM 145 CA CYS A 10 20.638 1.307 -13.766 1.00 0.00 C ATOM 146 C CYS A 10 20.666 2.820 -13.566 1.00 0.00 C ATOM 147 O CYS A 10 21.714 3.453 -13.690 1.00 0.00 O ATOM 148 CB CYS A 10 21.749 0.888 -14.730 1.00 0.00 C ATOM 149 SG CYS A 10 22.422 -0.775 -14.411 1.00 0.00 S ATOM 0 H CYS A 10 18.820 0.271 -13.632 1.00 0.00 H new ATOM 0 HA CYS A 10 20.804 0.827 -12.801 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.364 0.923 -15.749 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.560 1.614 -14.671 1.00 0.00 H new ATOM 154 N TYR A 11 19.508 3.391 -13.256 1.00 0.00 N ATOM 155 CA TYR A 11 19.398 4.829 -13.041 1.00 0.00 C ATOM 156 C TYR A 11 19.002 5.136 -11.600 1.00 0.00 C ATOM 157 O TYR A 11 18.697 4.232 -10.822 1.00 0.00 O ATOM 158 CB TYR A 11 18.374 5.434 -14.003 1.00 0.00 C ATOM 159 CG TYR A 11 18.961 5.835 -15.338 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.825 4.988 -16.022 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.650 7.060 -15.916 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.364 5.351 -17.241 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.183 7.430 -17.135 1.00 0.00 C ATOM 164 CZ TYR A 11 20.039 6.573 -17.794 1.00 0.00 C ATOM 165 OH TYR A 11 20.573 6.937 -19.009 1.00 0.00 O ATOM 0 H TYR A 11 18.632 2.880 -13.148 1.00 0.00 H new ATOM 0 HA TYR A 11 20.374 5.274 -13.233 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.574 4.713 -14.169 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.922 6.309 -13.536 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.079 4.030 -15.593 1.00 0.00 H new ATOM 0 HD2 TYR A 11 17.980 7.734 -15.403 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.036 4.682 -17.758 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.931 8.386 -17.570 1.00 0.00 H new ATOM 0 HH TYR A 11 20.243 7.826 -19.258 1.00 0.00 H new ATOM 175 N HIS A 12 19.007 6.419 -11.252 1.00 0.00 N ATOM 176 CA HIS A 12 18.647 6.847 -9.905 1.00 0.00 C ATOM 177 C HIS A 12 18.367 8.347 -9.868 1.00 0.00 C ATOM 178 O HIS A 12 18.918 9.110 -10.662 1.00 0.00 O ATOM 179 CB HIS A 12 19.765 6.501 -8.921 1.00 0.00 C ATOM 180 CG HIS A 12 21.020 7.288 -9.140 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.232 6.703 -9.444 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.248 8.622 -9.099 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.150 7.643 -9.578 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.579 8.816 -9.375 1.00 0.00 N ATOM 0 H HIS A 12 19.256 7.180 -11.884 1.00 0.00 H new ATOM 0 HA HIS A 12 17.740 6.318 -9.613 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.410 6.674 -7.905 1.00 0.00 H new ATOM 0 HB3 HIS A 12 19.993 5.438 -9.002 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.519 9.390 -8.888 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.191 7.480 -9.814 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.050 9.720 -9.416 1.00 0.00 H new ATOM 192 N ARG A 13 17.508 8.761 -8.943 1.00 0.00 N ATOM 193 CA ARG A 13 17.154 10.169 -8.805 1.00 0.00 C ATOM 194 C ARG A 13 18.329 10.974 -8.258 1.00 0.00 C ATOM 195 O ARG A 13 18.810 10.717 -7.154 1.00 0.00 O ATOM 196 CB ARG A 13 15.943 10.323 -7.883 1.00 0.00 C ATOM 197 CG ARG A 13 15.133 11.582 -8.148 1.00 0.00 C ATOM 198 CD ARG A 13 14.458 12.087 -6.882 1.00 0.00 C ATOM 199 NE ARG A 13 13.132 11.503 -6.698 1.00 0.00 N ATOM 200 CZ ARG A 13 12.281 11.894 -5.756 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.616 12.865 -4.917 1.00 0.00 N ATOM 202 NH2 ARG A 13 11.092 11.314 -5.652 1.00 0.00 N ATOM 0 H ARG A 13 17.044 8.142 -8.278 1.00 0.00 H new ATOM 0 HA ARG A 13 16.902 10.554 -9.793 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.296 9.454 -7.999 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.284 10.331 -6.848 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.785 12.358 -8.548 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.378 11.377 -8.907 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.081 11.850 -6.020 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.373 13.173 -6.925 1.00 0.00 H new ATOM 0 HE ARG A 13 12.844 10.754 -7.327 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.529 13.313 -4.994 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.961 13.163 -4.195 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.831 10.567 -6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.439 11.615 -4.928 1.00 0.00 H new ATOM 216 N ASP A 14 18.786 11.947 -9.038 1.00 0.00 N ATOM 217 CA ASP A 14 19.904 12.791 -8.632 1.00 0.00 C ATOM 218 C ASP A 14 19.423 13.954 -7.770 1.00 0.00 C ATOM 219 O ASP A 14 18.254 14.017 -7.391 1.00 0.00 O ATOM 220 CB ASP A 14 20.643 13.322 -9.861 1.00 0.00 C ATOM 221 CG ASP A 14 19.872 14.416 -10.572 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.766 14.131 -11.076 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.375 15.558 -10.625 1.00 0.00 O ATOM 0 H ASP A 14 18.400 12.171 -9.955 1.00 0.00 H new ATOM 0 HA ASP A 14 20.589 12.183 -8.040 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.617 13.706 -9.558 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.826 12.501 -10.554 1.00 0.00 H new ATOM 228 N GLY A 15 20.333 14.874 -7.464 1.00 0.00 N ATOM 229 CA GLY A 15 19.983 16.022 -6.649 1.00 0.00 C ATOM 230 C GLY A 15 19.001 16.946 -7.341 1.00 0.00 C ATOM 231 O GLY A 15 18.234 17.652 -6.685 1.00 0.00 O ATOM 0 H GLY A 15 21.307 14.844 -7.766 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.553 15.678 -5.708 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.888 16.578 -6.402 1.00 0.00 H new ATOM 235 N SER A 16 19.025 16.945 -8.670 1.00 0.00 N ATOM 236 CA SER A 16 18.134 17.794 -9.452 1.00 0.00 C ATOM 237 C SER A 16 16.713 17.239 -9.449 1.00 0.00 C ATOM 238 O SER A 16 15.747 17.973 -9.651 1.00 0.00 O ATOM 239 CB SER A 16 18.643 17.917 -10.889 1.00 0.00 C ATOM 240 OG SER A 16 18.249 19.150 -11.466 1.00 0.00 O ATOM 0 H SER A 16 19.652 16.365 -9.228 1.00 0.00 H new ATOM 0 HA SER A 16 18.120 18.783 -8.994 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.730 17.837 -10.901 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.256 17.092 -11.487 1.00 0.00 H new ATOM 0 HG SER A 16 18.588 19.205 -12.384 1.00 0.00 H new ATOM 246 N GLY A 17 16.595 15.935 -9.217 1.00 0.00 N ATOM 247 CA GLY A 17 15.289 15.302 -9.192 1.00 0.00 C ATOM 248 C GLY A 17 14.990 14.540 -10.468 1.00 0.00 C ATOM 249 O GLY A 17 13.837 14.452 -10.890 1.00 0.00 O ATOM 0 H GLY A 17 17.380 15.306 -9.046 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.236 14.620 -8.344 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.523 16.062 -9.038 1.00 0.00 H new ATOM 253 N ASN A 18 16.030 13.989 -11.085 1.00 0.00 N ATOM 254 CA ASN A 18 15.873 13.233 -12.322 1.00 0.00 C ATOM 255 C ASN A 18 16.676 11.937 -12.273 1.00 0.00 C ATOM 256 O ASN A 18 17.662 11.832 -11.543 1.00 0.00 O ATOM 257 CB ASN A 18 16.316 14.077 -13.519 1.00 0.00 C ATOM 258 CG ASN A 18 15.177 14.886 -14.109 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.032 14.436 -14.141 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.488 16.088 -14.580 1.00 0.00 N ATOM 0 H ASN A 18 16.991 14.052 -10.748 1.00 0.00 H new ATOM 0 HA ASN A 18 14.818 12.981 -12.434 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.114 14.751 -13.209 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.730 13.424 -14.287 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.764 16.679 -14.989 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.451 16.421 -14.533 1.00 0.00 H new ATOM 267 N CYS A 19 16.248 10.952 -13.056 1.00 0.00 N ATOM 268 CA CYS A 19 16.926 9.663 -13.104 1.00 0.00 C ATOM 269 C CYS A 19 18.158 9.729 -14.002 1.00 0.00 C ATOM 270 O CYS A 19 18.096 10.234 -15.123 1.00 0.00 O ATOM 271 CB CYS A 19 15.971 8.579 -13.607 1.00 0.00 C ATOM 272 SG CYS A 19 14.443 8.421 -12.629 1.00 0.00 S ATOM 0 H CYS A 19 15.434 11.023 -13.666 1.00 0.00 H new ATOM 0 HA CYS A 19 17.248 9.413 -12.093 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.706 8.795 -14.642 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.492 7.621 -13.604 1.00 0.00 H new ATOM 277 N VAL A 20 19.276 9.214 -13.502 1.00 0.00 N ATOM 278 CA VAL A 20 20.523 9.212 -14.259 1.00 0.00 C ATOM 279 C VAL A 20 21.299 7.920 -14.036 1.00 0.00 C ATOM 280 O VAL A 20 21.278 7.351 -12.945 1.00 0.00 O ATOM 281 CB VAL A 20 21.415 10.408 -13.874 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.772 11.716 -14.309 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.686 10.409 -12.377 1.00 0.00 C ATOM 0 H VAL A 20 19.344 8.792 -12.576 1.00 0.00 H new ATOM 0 HA VAL A 20 20.254 9.293 -15.312 1.00 0.00 H new ATOM 0 HB VAL A 20 22.369 10.310 -14.393 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.416 12.549 -14.029 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.634 11.712 -15.390 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.804 11.826 -13.820 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.317 11.260 -12.122 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.742 10.482 -11.836 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.193 9.485 -12.098 1.00 0.00 H new ATOM 293 N TYR A 21 21.985 7.461 -15.078 1.00 0.00 N ATOM 294 CA TYR A 21 22.768 6.234 -14.997 1.00 0.00 C ATOM 295 C TYR A 21 23.734 6.281 -13.817 1.00 0.00 C ATOM 296 O TYR A 21 24.554 7.193 -13.708 1.00 0.00 O ATOM 297 CB TYR A 21 23.543 6.012 -16.297 1.00 0.00 C ATOM 298 CG TYR A 21 24.484 4.830 -16.246 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.000 3.529 -16.294 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.858 5.015 -16.150 1.00 0.00 C ATOM 301 CE1 TYR A 21 24.856 2.446 -16.247 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.722 3.938 -16.104 1.00 0.00 C ATOM 303 CZ TYR A 21 26.216 2.655 -16.153 1.00 0.00 C ATOM 304 OH TYR A 21 27.073 1.580 -16.106 1.00 0.00 O ATOM 0 H TYR A 21 22.014 7.921 -15.988 1.00 0.00 H new ATOM 0 HA TYR A 21 22.079 5.403 -14.846 1.00 0.00 H new ATOM 0 HB2 TYR A 21 22.834 5.867 -17.112 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.114 6.911 -16.528 1.00 0.00 H new ATOM 0 HD1 TYR A 21 22.936 3.361 -16.369 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.257 6.018 -16.111 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.462 1.441 -16.284 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.787 4.099 -16.030 1.00 0.00 H new ATOM 0 HH TYR A 21 27.997 1.901 -16.041 1.00 0.00 H new ATOM 314 N ASP A 22 23.632 5.291 -12.937 1.00 0.00 N ATOM 315 CA ASP A 22 24.497 5.217 -11.766 1.00 0.00 C ATOM 316 C ASP A 22 25.939 4.931 -12.173 1.00 0.00 C ATOM 317 O ASP A 22 26.378 3.782 -12.176 1.00 0.00 O ATOM 318 CB ASP A 22 24.001 4.134 -10.807 1.00 0.00 C ATOM 319 CG ASP A 22 24.404 4.404 -9.370 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.481 5.000 -9.158 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.641 4.021 -8.459 1.00 0.00 O ATOM 0 H ASP A 22 22.959 4.529 -13.013 1.00 0.00 H new ATOM 0 HA ASP A 22 24.465 6.182 -11.260 1.00 0.00 H new ATOM 0 HB2 ASP A 22 22.915 4.067 -10.870 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.399 3.168 -11.117 1.00 0.00 H new ATOM 326 N ALA A 23 26.672 5.986 -12.516 1.00 0.00 N ATOM 327 CA ALA A 23 28.064 5.849 -12.924 1.00 0.00 C ATOM 328 C ALA A 23 28.931 5.369 -11.765 1.00 0.00 C ATOM 329 O ALA A 23 30.052 4.901 -11.967 1.00 0.00 O ATOM 330 CB ALA A 23 28.589 7.170 -13.465 1.00 0.00 C ATOM 0 H ALA A 23 26.324 6.945 -12.519 1.00 0.00 H new ATOM 0 HA ALA A 23 28.112 5.100 -13.715 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.630 7.052 -13.766 1.00 0.00 H new ATOM 0 HB2 ALA A 23 27.994 7.472 -14.327 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.519 7.934 -12.690 1.00 0.00 H new ATOM 336 N TYR A 24 28.406 5.489 -10.550 1.00 0.00 N ATOM 337 CA TYR A 24 29.133 5.070 -9.358 1.00 0.00 C ATOM 338 C TYR A 24 28.919 3.585 -9.083 1.00 0.00 C ATOM 339 O TYR A 24 29.415 3.047 -8.094 1.00 0.00 O ATOM 340 CB TYR A 24 28.689 5.894 -8.148 1.00 0.00 C ATOM 341 CG TYR A 24 29.506 7.148 -7.936 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.154 8.343 -8.552 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.630 7.138 -7.120 1.00 0.00 C ATOM 344 CE1 TYR A 24 29.898 9.491 -8.361 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.380 8.282 -6.923 1.00 0.00 C ATOM 346 CZ TYR A 24 31.010 9.455 -7.546 1.00 0.00 C ATOM 347 OH TYR A 24 31.753 10.597 -7.353 1.00 0.00 O ATOM 0 H TYR A 24 27.479 5.873 -10.365 1.00 0.00 H new ATOM 0 HA TYR A 24 30.195 5.239 -9.534 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.642 6.170 -8.271 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.752 5.274 -7.254 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.284 8.375 -9.191 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.923 6.221 -6.631 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.611 10.412 -8.847 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.251 8.257 -6.285 1.00 0.00 H new ATOM 0 HH TYR A 24 32.502 10.402 -6.751 1.00 0.00 H new ATOM 357 N GLY A 25 28.175 2.927 -9.967 1.00 0.00 N ATOM 358 CA GLY A 25 27.908 1.510 -9.803 1.00 0.00 C ATOM 359 C GLY A 25 26.426 1.206 -9.715 1.00 0.00 C ATOM 360 O GLY A 25 25.816 1.352 -8.655 1.00 0.00 O ATOM 0 H GLY A 25 27.753 3.350 -10.794 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.339 0.963 -10.641 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.403 1.152 -8.900 1.00 0.00 H new ATOM 364 N CYS A 26 25.842 0.783 -10.832 1.00 0.00 N ATOM 365 CA CYS A 26 24.422 0.460 -10.878 1.00 0.00 C ATOM 366 C CYS A 26 24.192 -1.023 -10.600 1.00 0.00 C ATOM 367 O CYS A 26 23.189 -1.596 -11.022 1.00 0.00 O ATOM 368 CB CYS A 26 23.837 0.831 -12.242 1.00 0.00 C ATOM 369 SG CYS A 26 24.305 -0.306 -13.586 1.00 0.00 S ATOM 0 H CYS A 26 26.332 0.656 -11.718 1.00 0.00 H new ATOM 0 HA CYS A 26 23.918 1.039 -10.104 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.750 0.857 -12.164 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.162 1.838 -12.503 1.00 0.00 H new