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= -2.88! X(o=-2.9!,f=-2.5) USER MOD Single : A 16 SER OG : rot 85:sc= 0.814 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) 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 8.526 1.998 -8.895 1.00 0.00 N ATOM 63 CA PRO A 5 9.716 1.244 -9.302 1.00 0.00 C ATOM 64 C PRO A 5 10.971 2.109 -9.323 1.00 0.00 C ATOM 65 O PRO A 5 10.911 3.336 -9.244 1.00 0.00 O ATOM 66 CB PRO A 5 9.369 0.771 -10.716 1.00 0.00 C ATOM 67 CG PRO A 5 8.374 1.762 -11.214 1.00 0.00 C ATOM 68 CD PRO A 5 7.585 2.197 -10.010 1.00 0.00 C ATOM 0 HA PRO A 5 9.942 0.433 -8.609 1.00 0.00 H new ATOM 0 HB2 PRO A 5 10.253 0.744 -11.353 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.953 -0.236 -10.705 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.870 2.611 -11.683 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.723 1.317 -11.967 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.271 3.238 -10.090 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.682 1.600 -9.885 1.00 0.00 H new ATOM 76 N PRO A 6 12.138 1.457 -9.433 1.00 0.00 N ATOM 77 CA PRO A 6 13.431 2.147 -9.468 1.00 0.00 C ATOM 78 C PRO A 6 13.635 2.930 -10.760 1.00 0.00 C ATOM 79 O PRO A 6 12.802 2.882 -11.665 1.00 0.00 O ATOM 80 CB PRO A 6 14.446 1.006 -9.368 1.00 0.00 C ATOM 81 CG PRO A 6 13.731 -0.185 -9.907 1.00 0.00 C ATOM 82 CD PRO A 6 12.286 -0.005 -9.532 1.00 0.00 C ATOM 0 HA PRO A 6 13.520 2.885 -8.671 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.344 1.223 -9.946 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.761 0.846 -8.337 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.848 -0.254 -10.989 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.132 -1.106 -9.484 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.620 -0.426 -10.285 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.052 -0.497 -8.588 1.00 0.00 H new ATOM 90 N CYS A 7 14.749 3.651 -10.840 1.00 0.00 N ATOM 91 CA CYS A 7 15.063 4.445 -12.021 1.00 0.00 C ATOM 92 C CYS A 7 15.380 3.546 -13.212 1.00 0.00 C ATOM 93 O CYS A 7 15.347 2.320 -13.104 1.00 0.00 O ATOM 94 CB CYS A 7 16.247 5.372 -11.738 1.00 0.00 C ATOM 95 SG CYS A 7 15.775 6.998 -11.066 1.00 0.00 S ATOM 0 H CYS A 7 15.449 3.701 -10.100 1.00 0.00 H new ATOM 0 HA CYS A 7 14.189 5.048 -12.266 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.919 4.881 -11.034 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.807 5.521 -12.661 1.00 0.00 H new ATOM 100 N ARG A 8 15.686 4.164 -14.348 1.00 0.00 N ATOM 101 CA ARG A 8 16.008 3.420 -15.560 1.00 0.00 C ATOM 102 C ARG A 8 17.125 2.414 -15.300 1.00 0.00 C ATOM 103 O ARG A 8 17.693 2.370 -14.209 1.00 0.00 O ATOM 104 CB ARG A 8 16.422 4.379 -16.678 1.00 0.00 C ATOM 105 CG ARG A 8 15.247 4.966 -17.443 1.00 0.00 C ATOM 106 CD ARG A 8 15.672 5.478 -18.810 1.00 0.00 C ATOM 107 NE ARG A 8 14.556 5.517 -19.752 1.00 0.00 N ATOM 108 CZ ARG A 8 13.598 6.437 -19.719 1.00 0.00 C ATOM 109 NH1 ARG A 8 13.621 7.389 -18.797 1.00 0.00 N ATOM 110 NH2 ARG A 8 12.616 6.405 -20.610 1.00 0.00 N ATOM 0 H ARG A 8 15.718 5.178 -14.455 1.00 0.00 H new ATOM 0 HA ARG A 8 15.116 2.875 -15.869 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.008 5.192 -16.249 1.00 0.00 H new ATOM 0 HB3 ARG A 8 17.072 3.851 -17.376 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.473 4.207 -17.562 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.808 5.782 -16.868 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.095 6.477 -18.707 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.460 4.838 -19.208 1.00 0.00 H new ATOM 0 HE ARG A 8 14.510 4.799 -20.475 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.375 7.416 -18.111 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.884 8.094 -18.774 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.596 5.674 -21.321 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.881 7.112 -20.584 1.00 0.00 H new ATOM 124 N PHE A 9 17.434 1.606 -16.309 1.00 0.00 N ATOM 125 CA PHE A 9 18.481 0.599 -16.189 1.00 0.00 C ATOM 126 C PHE A 9 19.811 1.240 -15.806 1.00 0.00 C ATOM 127 O PHE A 9 20.369 2.039 -16.560 1.00 0.00 O ATOM 128 CB PHE A 9 18.632 -0.170 -17.504 1.00 0.00 C ATOM 129 CG PHE A 9 19.740 -1.184 -17.481 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.849 -2.087 -16.436 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.672 -1.235 -18.505 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.867 -3.022 -16.412 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.691 -2.168 -18.487 1.00 0.00 C ATOM 134 CZ PHE A 9 21.790 -3.062 -17.439 1.00 0.00 C ATOM 0 H PHE A 9 16.974 1.629 -17.219 1.00 0.00 H new ATOM 0 HA PHE A 9 18.193 -0.096 -15.401 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.693 -0.675 -17.730 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.816 0.539 -18.311 1.00 0.00 H new ATOM 0 HD1 PHE A 9 19.130 -2.060 -15.630 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.601 -0.538 -19.327 1.00 0.00 H new ATOM 0 HE1 PHE A 9 20.941 -3.720 -15.591 1.00 0.00 H new ATOM 0 HE2 PHE A 9 22.410 -2.198 -19.292 1.00 0.00 H new ATOM 0 HZ PHE A 9 22.587 -3.791 -17.422 1.00 0.00 H new ATOM 144 N CYS A 10 20.315 0.886 -14.628 1.00 0.00 N ATOM 145 CA CYS A 10 21.579 1.426 -14.143 1.00 0.00 C ATOM 146 C CYS A 10 21.474 2.931 -13.913 1.00 0.00 C ATOM 147 O CYS A 10 22.458 3.660 -14.047 1.00 0.00 O ATOM 148 CB CYS A 10 22.702 1.128 -15.138 1.00 0.00 C ATOM 149 SG CYS A 10 23.527 -0.474 -14.870 1.00 0.00 S ATOM 0 H CYS A 10 19.867 0.227 -13.992 1.00 0.00 H new ATOM 0 HA CYS A 10 21.810 0.945 -13.192 1.00 0.00 H new ATOM 0 HB2 CYS A 10 22.293 1.150 -16.148 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.446 1.922 -15.078 1.00 0.00 H new ATOM 154 N TYR A 11 20.277 3.390 -13.567 1.00 0.00 N ATOM 155 CA TYR A 11 20.043 4.808 -13.321 1.00 0.00 C ATOM 156 C TYR A 11 19.653 5.051 -11.866 1.00 0.00 C ATOM 157 O TYR A 11 19.448 4.109 -11.100 1.00 0.00 O ATOM 158 CB TYR A 11 18.946 5.333 -14.249 1.00 0.00 C ATOM 159 CG TYR A 11 19.463 5.810 -15.587 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.384 5.058 -16.306 1.00 0.00 C ATOM 161 CD2 TYR A 11 19.031 7.012 -16.133 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.860 5.490 -17.529 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.500 7.451 -17.356 1.00 0.00 C ATOM 164 CZ TYR A 11 20.414 6.686 -18.050 1.00 0.00 C ATOM 165 OH TYR A 11 20.885 7.121 -19.268 1.00 0.00 O ATOM 0 H TYR A 11 19.453 2.800 -13.450 1.00 0.00 H new ATOM 0 HA TYR A 11 20.970 5.344 -13.524 1.00 0.00 H new ATOM 0 HB2 TYR A 11 18.212 4.544 -14.413 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.427 6.155 -13.756 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.734 4.120 -15.902 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.316 7.614 -15.592 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.577 4.894 -18.074 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.153 8.388 -17.766 1.00 0.00 H new ATOM 0 HH TYR A 11 20.470 7.980 -19.491 1.00 0.00 H new ATOM 175 N HIS A 12 19.553 6.323 -11.492 1.00 0.00 N ATOM 176 CA HIS A 12 19.187 6.692 -10.129 1.00 0.00 C ATOM 177 C HIS A 12 18.775 8.159 -10.056 1.00 0.00 C ATOM 178 O HIS A 12 19.239 8.984 -10.843 1.00 0.00 O ATOM 179 CB HIS A 12 20.353 6.429 -9.176 1.00 0.00 C ATOM 180 CG HIS A 12 21.527 7.331 -9.404 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.779 6.865 -9.747 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.635 8.679 -9.337 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.606 7.887 -9.880 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.936 8.999 -9.637 1.00 0.00 N ATOM 0 H HIS A 12 19.720 7.115 -12.113 1.00 0.00 H new ATOM 0 HA HIS A 12 18.337 6.079 -9.828 1.00 0.00 H new ATOM 0 HB2 HIS A 12 20.007 6.549 -8.149 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.674 5.393 -9.285 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.845 9.373 -9.093 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.652 7.824 -10.143 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.322 9.942 -9.667 1.00 0.00 H new ATOM 192 N ARG A 13 17.902 8.477 -9.106 1.00 0.00 N ATOM 193 CA ARG A 13 17.426 9.845 -8.932 1.00 0.00 C ATOM 194 C ARG A 13 18.532 10.738 -8.378 1.00 0.00 C ATOM 195 O ARG A 13 19.062 10.489 -7.295 1.00 0.00 O ATOM 196 CB ARG A 13 16.217 9.871 -7.995 1.00 0.00 C ATOM 197 CG ARG A 13 15.452 11.184 -8.025 1.00 0.00 C ATOM 198 CD ARG A 13 14.056 11.030 -7.442 1.00 0.00 C ATOM 199 NE ARG A 13 13.910 11.740 -6.175 1.00 0.00 N ATOM 200 CZ ARG A 13 14.312 11.250 -5.007 1.00 0.00 C ATOM 201 NH1 ARG A 13 14.881 10.054 -4.947 1.00 0.00 N ATOM 202 NH2 ARG A 13 14.144 11.957 -3.897 1.00 0.00 N ATOM 0 H ARG A 13 17.510 7.807 -8.445 1.00 0.00 H new ATOM 0 HA ARG A 13 17.128 10.227 -9.908 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.541 9.060 -8.265 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.553 9.679 -6.976 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.001 11.939 -7.462 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.381 11.541 -9.052 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.322 11.406 -8.155 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.841 9.972 -7.291 1.00 0.00 H new ATOM 0 HE ARG A 13 13.476 12.663 -6.187 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.011 9.508 -5.799 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.189 9.680 -4.049 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.706 12.877 -3.940 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.453 11.580 -3.001 1.00 0.00 H new ATOM 216 N ASP A 14 18.876 11.779 -9.129 1.00 0.00 N ATOM 217 CA ASP A 14 19.918 12.710 -8.713 1.00 0.00 C ATOM 218 C ASP A 14 19.348 13.793 -7.802 1.00 0.00 C ATOM 219 O ASP A 14 18.187 13.733 -7.402 1.00 0.00 O ATOM 220 CB ASP A 14 20.577 13.350 -9.936 1.00 0.00 C ATOM 221 CG ASP A 14 19.681 14.371 -10.609 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.616 13.976 -11.126 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.045 15.566 -10.619 1.00 0.00 O ATOM 0 H ASP A 14 18.448 11.999 -10.029 1.00 0.00 H new ATOM 0 HA ASP A 14 20.669 12.150 -8.156 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.507 13.831 -9.634 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.839 12.572 -10.653 1.00 0.00 H new ATOM 228 N GLY A 15 20.175 14.782 -7.478 1.00 0.00 N ATOM 229 CA GLY A 15 19.736 15.863 -6.615 1.00 0.00 C ATOM 230 C GLY A 15 18.651 16.709 -7.252 1.00 0.00 C ATOM 231 O GLY A 15 17.846 17.326 -6.555 1.00 0.00 O ATOM 0 H GLY A 15 21.141 14.854 -7.798 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.366 15.448 -5.678 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.588 16.496 -6.368 1.00 0.00 H new ATOM 235 N SER A 16 18.630 16.739 -8.581 1.00 0.00 N ATOM 236 CA SER A 16 17.639 17.520 -9.312 1.00 0.00 C ATOM 237 C SER A 16 16.283 16.821 -9.305 1.00 0.00 C ATOM 238 O SER A 16 15.241 17.461 -9.439 1.00 0.00 O ATOM 239 CB SER A 16 18.101 17.748 -10.753 1.00 0.00 C ATOM 240 OG SER A 16 19.436 18.221 -10.792 1.00 0.00 O ATOM 0 H SER A 16 19.288 16.232 -9.173 1.00 0.00 H new ATOM 0 HA SER A 16 17.533 18.484 -8.815 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.025 16.817 -11.314 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.443 18.468 -11.240 1.00 0.00 H new ATOM 0 HG SER A 16 20.054 17.461 -10.759 1.00 0.00 H new ATOM 246 N GLY A 17 16.306 15.500 -9.148 1.00 0.00 N ATOM 247 CA GLY A 17 15.074 14.734 -9.126 1.00 0.00 C ATOM 248 C GLY A 17 14.829 13.993 -10.425 1.00 0.00 C ATOM 249 O GLY A 17 13.685 13.813 -10.839 1.00 0.00 O ATOM 0 H GLY A 17 17.156 14.948 -9.036 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.109 14.019 -8.304 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.237 15.404 -8.930 1.00 0.00 H new ATOM 253 N ASN A 18 15.908 13.564 -11.072 1.00 0.00 N ATOM 254 CA ASN A 18 15.805 12.840 -12.334 1.00 0.00 C ATOM 255 C ASN A 18 16.721 11.620 -12.337 1.00 0.00 C ATOM 256 O ASN A 18 17.736 11.590 -11.641 1.00 0.00 O ATOM 257 CB ASN A 18 16.158 13.760 -13.504 1.00 0.00 C ATOM 258 CG ASN A 18 14.945 14.485 -14.056 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.068 13.874 -14.666 1.00 0.00 O ATOM 260 ND2 ASN A 18 14.892 15.794 -13.843 1.00 0.00 N ATOM 0 H ASN A 18 16.863 13.705 -10.743 1.00 0.00 H new ATOM 0 HA ASN A 18 14.776 12.500 -12.446 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.897 14.491 -13.177 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.619 13.173 -14.298 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.101 16.336 -14.191 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.643 16.258 -13.332 1.00 0.00 H new ATOM 267 N CYS A 19 16.357 10.615 -13.127 1.00 0.00 N ATOM 268 CA CYS A 19 17.145 9.392 -13.223 1.00 0.00 C ATOM 269 C CYS A 19 18.343 9.588 -14.148 1.00 0.00 C ATOM 270 O CYS A 19 18.207 10.107 -15.256 1.00 0.00 O ATOM 271 CB CYS A 19 16.277 8.240 -13.731 1.00 0.00 C ATOM 272 SG CYS A 19 14.793 7.926 -12.722 1.00 0.00 S ATOM 0 H CYS A 19 15.520 10.624 -13.710 1.00 0.00 H new ATOM 0 HA CYS A 19 17.514 9.148 -12.227 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.969 8.455 -14.754 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.880 7.332 -13.764 1.00 0.00 H new ATOM 277 N VAL A 20 19.516 9.169 -13.685 1.00 0.00 N ATOM 278 CA VAL A 20 20.738 9.296 -14.471 1.00 0.00 C ATOM 279 C VAL A 20 21.635 8.076 -14.293 1.00 0.00 C ATOM 280 O VAL A 20 21.694 7.488 -13.213 1.00 0.00 O ATOM 281 CB VAL A 20 21.526 10.561 -14.081 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.757 11.812 -14.477 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.830 10.561 -12.591 1.00 0.00 C ATOM 0 H VAL A 20 19.646 8.739 -12.770 1.00 0.00 H new ATOM 0 HA VAL A 20 20.437 9.372 -15.516 1.00 0.00 H new ATOM 0 HB VAL A 20 22.473 10.559 -14.621 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.329 12.696 -14.194 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.596 11.814 -15.555 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.794 11.824 -13.966 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.387 11.462 -12.333 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.896 10.539 -12.029 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.425 9.683 -12.341 1.00 0.00 H new ATOM 293 N TYR A 21 22.333 7.702 -15.360 1.00 0.00 N ATOM 294 CA TYR A 21 23.226 6.550 -15.323 1.00 0.00 C ATOM 295 C TYR A 21 24.212 6.662 -14.163 1.00 0.00 C ATOM 296 O TYR A 21 24.952 7.641 -14.055 1.00 0.00 O ATOM 297 CB TYR A 21 23.988 6.426 -16.643 1.00 0.00 C ATOM 298 CG TYR A 21 25.033 5.334 -16.640 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.667 3.995 -16.700 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.386 5.641 -16.577 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.618 2.993 -16.697 1.00 0.00 C ATOM 302 CE2 TYR A 21 27.345 4.646 -16.574 1.00 0.00 C ATOM 303 CZ TYR A 21 26.956 3.324 -16.634 1.00 0.00 C ATOM 304 OH TYR A 21 27.907 2.329 -16.631 1.00 0.00 O ATOM 0 H TYR A 21 22.298 8.180 -16.261 1.00 0.00 H new ATOM 0 HA TYR A 21 22.619 5.657 -15.176 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.277 6.234 -17.446 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.470 7.378 -16.865 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.620 3.733 -16.750 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.694 6.675 -16.530 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.316 1.957 -16.744 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.393 4.902 -16.525 1.00 0.00 H new ATOM 0 HH TYR A 21 28.800 2.730 -16.584 1.00 0.00 H new ATOM 314 N ASP A 22 24.216 5.654 -13.299 1.00 0.00 N ATOM 315 CA ASP A 22 25.111 5.636 -12.148 1.00 0.00 C ATOM 316 C ASP A 22 26.563 5.487 -12.591 1.00 0.00 C ATOM 317 O ASP A 22 27.099 4.380 -12.631 1.00 0.00 O ATOM 318 CB ASP A 22 24.734 4.497 -11.199 1.00 0.00 C ATOM 319 CG ASP A 22 25.152 4.773 -9.768 1.00 0.00 C ATOM 320 OD1 ASP A 22 26.259 5.315 -9.567 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.372 4.448 -8.850 1.00 0.00 O ATOM 0 H ASP A 22 23.609 4.838 -13.374 1.00 0.00 H new ATOM 0 HA ASP A 22 25.006 6.585 -11.623 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.656 4.339 -11.236 1.00 0.00 H new ATOM 0 HB3 ASP A 22 25.203 3.574 -11.540 1.00 0.00 H new ATOM 326 N ALA A 23 27.193 6.609 -12.923 1.00 0.00 N ATOM 327 CA ALA A 23 28.583 6.603 -13.363 1.00 0.00 C ATOM 328 C ALA A 23 29.514 6.183 -12.230 1.00 0.00 C ATOM 329 O ALA A 23 30.668 5.822 -12.464 1.00 0.00 O ATOM 330 CB ALA A 23 28.975 7.975 -13.891 1.00 0.00 C ATOM 0 H ALA A 23 26.763 7.534 -12.896 1.00 0.00 H new ATOM 0 HA ALA A 23 28.682 5.875 -14.168 1.00 0.00 H new ATOM 0 HB1 ALA A 23 30.015 7.956 -14.216 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.336 8.236 -14.734 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.855 8.717 -13.101 1.00 0.00 H new ATOM 336 N TYR A 24 29.007 6.234 -11.004 1.00 0.00 N ATOM 337 CA TYR A 24 29.795 5.862 -9.835 1.00 0.00 C ATOM 338 C TYR A 24 29.721 4.359 -9.583 1.00 0.00 C ATOM 339 O TYR A 24 30.285 3.851 -8.615 1.00 0.00 O ATOM 340 CB TYR A 24 29.306 6.622 -8.601 1.00 0.00 C ATOM 341 CG TYR A 24 30.013 7.941 -8.382 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.825 9.006 -9.255 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.869 8.122 -7.303 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.469 10.212 -9.059 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.517 9.325 -7.099 1.00 0.00 C ATOM 346 CZ TYR A 24 31.314 10.366 -7.980 1.00 0.00 C ATOM 347 OH TYR A 24 31.957 11.567 -7.780 1.00 0.00 O ATOM 0 H TYR A 24 28.054 6.529 -10.793 1.00 0.00 H new ATOM 0 HA TYR A 24 30.834 6.128 -10.030 1.00 0.00 H new ATOM 0 HB2 TYR A 24 28.236 6.805 -8.698 1.00 0.00 H new ATOM 0 HB3 TYR A 24 29.444 5.995 -7.720 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.164 8.889 -10.101 1.00 0.00 H new ATOM 0 HD2 TYR A 24 31.031 7.308 -6.612 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.312 11.030 -9.747 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.179 9.449 -6.254 1.00 0.00 H new ATOM 0 HH TYR A 24 32.514 11.510 -6.976 1.00 0.00 H new ATOM 357 N GLY A 25 29.018 3.652 -10.464 1.00 0.00 N ATOM 358 CA GLY A 25 28.882 2.214 -10.321 1.00 0.00 C ATOM 359 C GLY A 25 27.434 1.777 -10.213 1.00 0.00 C ATOM 360 O GLY A 25 26.834 1.849 -9.140 1.00 0.00 O ATOM 0 H GLY A 25 28.541 4.049 -11.273 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.344 1.721 -11.176 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.424 1.887 -9.434 1.00 0.00 H new ATOM 364 N CYS A 26 26.870 1.324 -11.327 1.00 0.00 N ATOM 365 CA CYS A 26 25.483 0.876 -11.355 1.00 0.00 C ATOM 366 C CYS A 26 25.392 -0.626 -11.101 1.00 0.00 C ATOM 367 O CYS A 26 24.434 -1.279 -11.512 1.00 0.00 O ATOM 368 CB CYS A 26 24.842 1.216 -12.702 1.00 0.00 C ATOM 369 SG CYS A 26 25.381 0.145 -14.074 1.00 0.00 S ATOM 0 H CYS A 26 27.353 1.257 -12.223 1.00 0.00 H new ATOM 0 HA CYS A 26 24.944 1.395 -10.562 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.759 1.146 -12.605 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.073 2.252 -12.951 1.00 0.00 H new