USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.146 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0287 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 8.269 -4.735 8.560 1.00 0.00 N ATOM 49 CA LYS A 4 6.956 -4.102 8.394 1.00 0.00 C ATOM 50 C LYS A 4 6.892 -3.331 7.068 1.00 0.00 C ATOM 51 O LYS A 4 7.936 -3.016 6.502 1.00 0.00 O ATOM 52 CB LYS A 4 6.651 -3.224 9.637 1.00 0.00 C ATOM 53 CG LYS A 4 7.767 -2.309 10.137 1.00 0.00 C ATOM 54 CD LYS A 4 8.115 -1.158 9.180 1.00 0.00 C ATOM 55 CE LYS A 4 8.103 0.196 9.907 1.00 0.00 C ATOM 56 NZ LYS A 4 9.175 1.087 9.417 1.00 0.00 N ATOM 0 HA LYS A 4 6.174 -4.859 8.334 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.784 -2.605 9.408 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.364 -3.885 10.455 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.474 -1.890 11.100 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.662 -2.907 10.309 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.099 -1.330 8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.400 -1.138 8.357 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.136 0.677 9.764 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.224 0.035 10.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.136 1.991 9.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.099 0.638 9.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.045 1.260 8.400 1.00 0.00 H new ATOM 70 N PRO A 5 5.680 -3.033 6.552 1.00 0.00 N ATOM 71 CA PRO A 5 5.524 -2.223 5.352 1.00 0.00 C ATOM 72 C PRO A 5 5.858 -0.745 5.601 1.00 0.00 C ATOM 73 O PRO A 5 5.741 -0.251 6.721 1.00 0.00 O ATOM 74 CB PRO A 5 4.075 -2.455 4.903 1.00 0.00 C ATOM 75 CG PRO A 5 3.322 -2.956 6.135 1.00 0.00 C ATOM 76 CD PRO A 5 4.396 -3.416 7.114 1.00 0.00 C ATOM 0 HA PRO A 5 6.224 -2.511 4.568 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.633 -1.534 4.524 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.030 -3.186 4.095 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.710 -2.165 6.568 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.650 -3.775 5.877 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.250 -2.954 8.091 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.346 -4.495 7.261 1.00 0.00 H new ATOM 84 N GLU A 6 6.278 -0.044 4.540 1.00 0.00 N ATOM 85 CA GLU A 6 6.614 1.386 4.609 1.00 0.00 C ATOM 86 C GLU A 6 5.398 2.215 5.045 1.00 0.00 C ATOM 87 O GLU A 6 4.268 1.890 4.704 1.00 0.00 O ATOM 88 CB GLU A 6 7.132 1.873 3.244 1.00 0.00 C ATOM 89 CG GLU A 6 8.045 3.094 3.411 1.00 0.00 C ATOM 90 CD GLU A 6 8.699 3.573 2.107 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.035 2.715 1.257 1.00 0.00 O ATOM 92 OE2 GLU A 6 8.923 4.801 2.005 1.00 0.00 O ATOM 0 H GLU A 6 6.395 -0.450 3.611 1.00 0.00 H new ATOM 0 HA GLU A 6 7.398 1.519 5.354 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.679 1.070 2.750 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.290 2.128 2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.464 3.913 3.835 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.828 2.853 4.130 1.00 0.00 H new ATOM 99 N ALA A 7 5.636 3.308 5.781 1.00 0.00 N ATOM 100 CA ALA A 7 4.580 4.186 6.270 1.00 0.00 C ATOM 101 C ALA A 7 5.182 5.579 6.532 1.00 0.00 C ATOM 102 O ALA A 7 5.776 5.787 7.588 1.00 0.00 O ATOM 103 CB ALA A 7 3.931 3.567 7.520 1.00 0.00 C ATOM 0 H ALA A 7 6.574 3.605 6.052 1.00 0.00 H new ATOM 0 HA ALA A 7 3.788 4.300 5.530 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.142 4.225 7.884 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.506 2.596 7.266 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.685 3.441 8.297 1.00 0.00 H new ATOM 109 N PRO A 8 5.101 6.507 5.555 1.00 0.00 N ATOM 110 CA PRO A 8 5.555 7.873 5.767 1.00 0.00 C ATOM 111 C PRO A 8 4.595 8.616 6.704 1.00 0.00 C ATOM 112 O PRO A 8 3.436 8.247 6.877 1.00 0.00 O ATOM 113 CB PRO A 8 5.636 8.512 4.379 1.00 0.00 C ATOM 114 CG PRO A 8 4.687 7.686 3.502 1.00 0.00 C ATOM 115 CD PRO A 8 4.478 6.363 4.245 1.00 0.00 C ATOM 0 HA PRO A 8 6.530 7.913 6.253 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.334 9.559 4.409 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.654 8.485 3.992 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.740 8.205 3.354 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.115 7.516 2.514 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.416 6.141 4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.926 5.536 3.694 1.00 0.00 H new ATOM 123 N GLY A 9 5.097 9.699 7.298 1.00 0.00 N ATOM 124 CA GLY A 9 4.349 10.575 8.184 1.00 0.00 C ATOM 125 C GLY A 9 5.052 11.927 8.263 1.00 0.00 C ATOM 126 O GLY A 9 6.236 12.027 7.942 1.00 0.00 O ATOM 0 H GLY A 9 6.065 9.995 7.168 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.331 10.702 7.815 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.275 10.131 9.177 1.00 0.00 H new ATOM 130 N GLU A 10 4.302 12.966 8.642 1.00 0.00 N ATOM 131 CA GLU A 10 4.729 14.370 8.709 1.00 0.00 C ATOM 132 C GLU A 10 4.864 15.034 7.315 1.00 0.00 C ATOM 133 O GLU A 10 4.461 16.191 7.154 1.00 0.00 O ATOM 134 CB GLU A 10 6.014 14.498 9.565 1.00 0.00 C ATOM 135 CG GLU A 10 6.004 15.716 10.507 1.00 0.00 C ATOM 136 CD GLU A 10 7.405 16.285 10.744 1.00 0.00 C ATOM 137 OE1 GLU A 10 8.319 15.486 11.052 1.00 0.00 O ATOM 138 OE2 GLU A 10 7.545 17.524 10.623 1.00 0.00 O ATOM 0 H GLU A 10 3.330 12.846 8.925 1.00 0.00 H new ATOM 0 HA GLU A 10 3.938 14.932 9.205 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.139 13.591 10.157 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.877 14.567 8.903 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.367 16.493 10.085 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.566 15.429 11.463 1.00 0.00 H new ATOM 145 N ASP A 11 5.318 14.258 6.317 1.00 0.00 N ATOM 146 CA ASP A 11 5.616 14.616 4.923 1.00 0.00 C ATOM 147 C ASP A 11 5.005 13.577 3.967 1.00 0.00 C ATOM 148 O ASP A 11 5.663 12.638 3.520 1.00 0.00 O ATOM 149 CB ASP A 11 7.152 14.730 4.730 1.00 0.00 C ATOM 150 CG ASP A 11 7.683 16.174 4.735 1.00 0.00 C ATOM 151 OD1 ASP A 11 7.365 16.902 5.696 1.00 0.00 O ATOM 152 OD2 ASP A 11 8.399 16.527 3.773 1.00 0.00 O ATOM 0 H ASP A 11 5.503 13.269 6.484 1.00 0.00 H new ATOM 0 HA ASP A 11 5.170 15.583 4.691 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.649 14.169 5.522 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.424 14.258 3.786 1.00 0.00 H new ATOM 157 N ALA A 12 3.702 13.721 3.665 1.00 0.00 N ATOM 158 CA ALA A 12 2.944 12.905 2.713 1.00 0.00 C ATOM 159 C ALA A 12 1.509 13.450 2.597 1.00 0.00 C ATOM 160 O ALA A 12 0.796 13.526 3.597 1.00 0.00 O ATOM 161 CB ALA A 12 2.944 11.435 3.160 1.00 0.00 C ATOM 0 H ALA A 12 3.128 14.443 4.100 1.00 0.00 H new ATOM 0 HA ALA A 12 3.415 12.957 1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.378 10.837 2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.970 11.069 3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.484 11.354 4.145 1.00 0.00 H new ATOM 167 N SER A 13 1.108 13.869 1.394 1.00 0.00 N ATOM 168 CA SER A 13 -0.259 14.341 1.118 1.00 0.00 C ATOM 169 C SER A 13 -1.317 13.230 1.344 1.00 0.00 C ATOM 170 O SER A 13 -0.954 12.054 1.460 1.00 0.00 O ATOM 171 CB SER A 13 -0.324 14.932 -0.304 1.00 0.00 C ATOM 172 OG SER A 13 -0.845 14.018 -1.246 1.00 0.00 O ATOM 0 H SER A 13 1.721 13.892 0.579 1.00 0.00 H new ATOM 0 HA SER A 13 -0.505 15.130 1.829 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.942 15.830 -0.293 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.676 15.237 -0.613 1.00 0.00 H new ATOM 0 HG SER A 13 -0.868 14.438 -2.131 1.00 0.00 H new ATOM 178 N PRO A 14 -2.625 13.555 1.349 1.00 0.00 N ATOM 179 CA PRO A 14 -3.663 12.545 1.512 1.00 0.00 C ATOM 180 C PRO A 14 -3.721 11.567 0.333 1.00 0.00 C ATOM 181 O PRO A 14 -4.315 10.494 0.468 1.00 0.00 O ATOM 182 CB PRO A 14 -4.967 13.321 1.708 1.00 0.00 C ATOM 183 CG PRO A 14 -4.722 14.698 1.096 1.00 0.00 C ATOM 184 CD PRO A 14 -3.210 14.854 1.040 1.00 0.00 C ATOM 0 HA PRO A 14 -3.460 11.904 2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.800 12.817 1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.220 13.401 2.765 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.161 14.769 0.101 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.175 15.483 1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.895 15.191 0.052 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.875 15.605 1.755 1.00 0.00 H new ATOM 192 N GLU A 15 -3.080 11.886 -0.800 1.00 0.00 N ATOM 193 CA GLU A 15 -2.954 10.969 -1.938 1.00 0.00 C ATOM 194 C GLU A 15 -1.986 9.813 -1.634 1.00 0.00 C ATOM 195 O GLU A 15 -2.218 8.683 -2.055 1.00 0.00 O ATOM 196 CB GLU A 15 -2.482 11.748 -3.185 1.00 0.00 C ATOM 197 CG GLU A 15 -3.397 11.488 -4.388 1.00 0.00 C ATOM 198 CD GLU A 15 -2.688 11.810 -5.710 1.00 0.00 C ATOM 199 OE1 GLU A 15 -2.268 12.981 -5.856 1.00 0.00 O ATOM 200 OE2 GLU A 15 -2.552 10.883 -6.543 1.00 0.00 O ATOM 0 H GLU A 15 -2.633 12.790 -0.952 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.934 10.533 -2.130 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.464 12.815 -2.964 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.461 11.457 -3.433 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.713 10.445 -4.388 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.298 12.095 -4.299 1.00 0.00 H new ATOM 207 N GLU A 16 -0.919 10.074 -0.854 1.00 0.00 N ATOM 208 CA GLU A 16 0.080 9.064 -0.497 1.00 0.00 C ATOM 209 C GLU A 16 -0.535 7.979 0.400 1.00 0.00 C ATOM 210 O GLU A 16 -0.208 6.805 0.285 1.00 0.00 O ATOM 211 CB GLU A 16 1.264 9.729 0.209 1.00 0.00 C ATOM 212 CG GLU A 16 2.634 9.155 -0.181 1.00 0.00 C ATOM 213 CD GLU A 16 2.999 9.418 -1.646 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.299 10.591 -1.962 1.00 0.00 O ATOM 215 OE2 GLU A 16 2.996 8.427 -2.421 1.00 0.00 O ATOM 0 H GLU A 16 -0.731 10.994 -0.456 1.00 0.00 H new ATOM 0 HA GLU A 16 0.432 8.587 -1.412 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.253 10.796 -0.014 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.134 9.627 1.286 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.400 9.589 0.462 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.637 8.080 0.001 1.00 0.00 H new ATOM 222 N LEU A 17 -1.501 8.323 1.255 1.00 0.00 N ATOM 223 CA LEU A 17 -2.224 7.340 2.066 1.00 0.00 C ATOM 224 C LEU A 17 -2.959 6.303 1.191 1.00 0.00 C ATOM 225 O LEU A 17 -2.935 5.102 1.478 1.00 0.00 O ATOM 226 CB LEU A 17 -3.173 8.101 3.011 1.00 0.00 C ATOM 227 CG LEU A 17 -3.013 7.681 4.484 1.00 0.00 C ATOM 228 CD1 LEU A 17 -3.596 8.784 5.379 1.00 0.00 C ATOM 229 CD2 LEU A 17 -3.632 6.299 4.753 1.00 0.00 C ATOM 0 H LEU A 17 -1.803 9.286 1.404 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.520 6.760 2.662 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.987 9.171 2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.203 7.930 2.699 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.955 7.571 4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.489 8.498 6.425 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.062 9.717 5.201 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.652 8.921 5.147 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.499 6.039 5.803 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.696 6.325 4.518 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.141 5.553 4.129 1.00 0.00 H new ATOM 241 N SER A 18 -3.540 6.753 0.072 1.00 0.00 N ATOM 242 CA SER A 18 -4.157 5.891 -0.951 1.00 0.00 C ATOM 243 C SER A 18 -3.122 4.977 -1.636 1.00 0.00 C ATOM 244 O SER A 18 -3.438 3.826 -1.958 1.00 0.00 O ATOM 245 CB SER A 18 -4.961 6.772 -1.930 1.00 0.00 C ATOM 246 OG SER A 18 -4.690 6.506 -3.289 1.00 0.00 O ATOM 0 H SER A 18 -3.597 7.746 -0.155 1.00 0.00 H new ATOM 0 HA SER A 18 -4.856 5.200 -0.479 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.025 6.625 -1.746 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.743 7.820 -1.724 1.00 0.00 H new ATOM 0 HG SER A 18 -5.233 7.096 -3.852 1.00 0.00 H new ATOM 252 N ARG A 19 -1.865 5.426 -1.767 1.00 0.00 N ATOM 253 CA ARG A 19 -0.745 4.629 -2.290 1.00 0.00 C ATOM 254 C ARG A 19 -0.389 3.457 -1.365 1.00 0.00 C ATOM 255 O ARG A 19 0.056 2.405 -1.822 1.00 0.00 O ATOM 256 CB ARG A 19 0.453 5.570 -2.557 1.00 0.00 C ATOM 257 CG ARG A 19 1.616 5.521 -1.544 1.00 0.00 C ATOM 258 CD ARG A 19 2.743 4.574 -1.936 1.00 0.00 C ATOM 259 NE ARG A 19 4.009 5.292 -1.957 1.00 0.00 N ATOM 260 CZ ARG A 19 5.139 4.856 -2.480 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.197 3.699 -3.094 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.227 5.580 -2.395 1.00 0.00 N ATOM 0 H ARG A 19 -1.593 6.374 -1.507 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.039 4.165 -3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.853 5.339 -3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.079 6.593 -2.596 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.024 6.525 -1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.225 5.220 -0.572 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.796 3.746 -1.229 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.543 4.143 -2.917 1.00 0.00 H new ATOM 0 HE ARG A 19 4.024 6.217 -1.528 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.360 3.121 -3.173 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.079 3.377 -3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.202 6.484 -1.923 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.099 5.240 -2.800 1.00 0.00 H new ATOM 276 N TYR A 20 -0.569 3.653 -0.055 1.00 0.00 N ATOM 277 CA TYR A 20 -0.171 2.709 0.982 1.00 0.00 C ATOM 278 C TYR A 20 -1.146 1.540 1.052 1.00 0.00 C ATOM 279 O TYR A 20 -0.745 0.382 0.949 1.00 0.00 O ATOM 280 CB TYR A 20 -0.088 3.441 2.327 1.00 0.00 C ATOM 281 CG TYR A 20 0.256 2.536 3.489 1.00 0.00 C ATOM 282 CD1 TYR A 20 1.347 1.655 3.387 1.00 0.00 C ATOM 283 CD2 TYR A 20 -0.526 2.554 4.663 1.00 0.00 C ATOM 284 CE1 TYR A 20 1.623 0.764 4.431 1.00 0.00 C ATOM 285 CE2 TYR A 20 -0.222 1.685 5.727 1.00 0.00 C ATOM 286 CZ TYR A 20 0.852 0.781 5.609 1.00 0.00 C ATOM 287 OH TYR A 20 1.111 -0.089 6.619 1.00 0.00 O ATOM 0 H TYR A 20 -1.007 4.495 0.318 1.00 0.00 H new ATOM 0 HA TYR A 20 0.810 2.300 0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.662 4.229 2.257 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.043 3.927 2.526 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.971 1.666 2.505 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.359 3.236 4.745 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.434 0.058 4.332 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.811 1.711 6.632 1.00 0.00 H new ATOM 0 HH TYR A 20 0.481 0.066 7.354 1.00 0.00 H new ATOM 297 N TYR A 21 -2.446 1.849 1.146 1.00 0.00 N ATOM 298 CA TYR A 21 -3.544 0.883 1.084 1.00 0.00 C ATOM 299 C TYR A 21 -3.505 0.006 -0.183 1.00 0.00 C ATOM 300 O TYR A 21 -3.827 -1.181 -0.128 1.00 0.00 O ATOM 301 CB TYR A 21 -4.866 1.657 1.158 1.00 0.00 C ATOM 302 CG TYR A 21 -5.484 1.739 2.540 1.00 0.00 C ATOM 303 CD1 TYR A 21 -4.793 2.372 3.606 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.765 1.203 2.752 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.406 2.473 4.872 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.377 1.308 4.013 1.00 0.00 C ATOM 307 CZ TYR A 21 -6.702 1.952 5.072 1.00 0.00 C ATOM 308 OH TYR A 21 -7.322 2.089 6.274 1.00 0.00 O ATOM 0 H TYR A 21 -2.769 2.808 1.271 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.444 0.198 1.926 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.698 2.669 0.791 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.582 1.188 0.483 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.803 2.774 3.448 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.282 0.708 1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.883 2.949 5.689 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.363 0.896 4.171 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.208 1.673 6.234 1.00 0.00 H new ATOM 318 N ALA A 22 -3.064 0.574 -1.312 1.00 0.00 N ATOM 319 CA ALA A 22 -2.790 -0.168 -2.539 1.00 0.00 C ATOM 320 C ALA A 22 -1.637 -1.162 -2.355 1.00 0.00 C ATOM 321 O ALA A 22 -1.790 -2.352 -2.636 1.00 0.00 O ATOM 322 CB ALA A 22 -2.513 0.829 -3.673 1.00 0.00 C ATOM 0 H ALA A 22 -2.887 1.575 -1.395 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.664 -0.766 -2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.307 0.284 -4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.384 1.468 -3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.651 1.444 -3.415 1.00 0.00 H new ATOM 328 N SER A 23 -0.491 -0.682 -1.854 1.00 0.00 N ATOM 329 CA SER A 23 0.657 -1.540 -1.565 1.00 0.00 C ATOM 330 C SER A 23 0.309 -2.643 -0.564 1.00 0.00 C ATOM 331 O SER A 23 0.741 -3.766 -0.776 1.00 0.00 O ATOM 332 CB SER A 23 1.853 -0.722 -1.069 1.00 0.00 C ATOM 333 OG SER A 23 3.048 -1.221 -1.645 1.00 0.00 O ATOM 0 H SER A 23 -0.338 0.304 -1.641 1.00 0.00 H new ATOM 0 HA SER A 23 0.935 -2.020 -2.503 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.722 0.327 -1.333 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.914 -0.772 0.018 1.00 0.00 H new ATOM 0 HG SER A 23 3.810 -0.694 -1.326 1.00 0.00 H new ATOM 339 N LEU A 24 -0.512 -2.374 0.465 1.00 0.00 N ATOM 340 CA LEU A 24 -0.962 -3.356 1.465 1.00 0.00 C ATOM 341 C LEU A 24 -1.557 -4.624 0.852 1.00 0.00 C ATOM 342 O LEU A 24 -1.186 -5.731 1.243 1.00 0.00 O ATOM 343 CB LEU A 24 -1.966 -2.717 2.442 1.00 0.00 C ATOM 344 CG LEU A 24 -1.322 -1.915 3.587 1.00 0.00 C ATOM 345 CD1 LEU A 24 -2.396 -1.075 4.299 1.00 0.00 C ATOM 346 CD2 LEU A 24 -0.614 -2.837 4.593 1.00 0.00 C ATOM 0 H LEU A 24 -0.891 -1.441 0.628 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.068 -3.663 2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.629 -2.058 1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.587 -3.504 2.871 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.568 -1.255 3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.937 -0.508 5.109 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.851 -0.386 3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.163 -1.734 4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.171 -2.237 5.388 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.337 -3.530 5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.169 -3.399 4.083 1.00 0.00 H new ATOM 358 N ARG A 25 -2.455 -4.484 -0.134 1.00 0.00 N ATOM 359 CA ARG A 25 -3.011 -5.615 -0.899 1.00 0.00 C ATOM 360 C ARG A 25 -1.929 -6.430 -1.605 1.00 0.00 C ATOM 361 O ARG A 25 -1.979 -7.656 -1.610 1.00 0.00 O ATOM 362 CB ARG A 25 -4.048 -5.093 -1.912 1.00 0.00 C ATOM 363 CG ARG A 25 -5.470 -5.448 -1.469 1.00 0.00 C ATOM 364 CD ARG A 25 -6.469 -4.404 -1.969 1.00 0.00 C ATOM 365 NE ARG A 25 -7.811 -4.671 -1.438 1.00 0.00 N ATOM 366 CZ ARG A 25 -8.857 -3.854 -1.489 1.00 0.00 C ATOM 367 NH1 ARG A 25 -8.796 -2.689 -2.091 1.00 0.00 N ATOM 368 NH2 ARG A 25 -9.993 -4.207 -0.926 1.00 0.00 N ATOM 0 H ARG A 25 -2.820 -3.578 -0.427 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.496 -6.288 -0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.953 -4.012 -2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.851 -5.522 -2.894 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.741 -6.431 -1.854 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.513 -5.508 -0.382 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.144 -3.409 -1.666 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.496 -4.412 -3.059 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.955 -5.573 -0.985 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.928 -2.390 -2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.616 -2.083 -2.114 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.069 -5.107 -0.451 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.797 -3.581 -0.964 1.00 0.00 H new ATOM 382 N HIS A 26 -0.937 -5.749 -2.179 1.00 0.00 N ATOM 383 CA HIS A 26 0.218 -6.402 -2.786 1.00 0.00 C ATOM 384 C HIS A 26 1.163 -7.014 -1.730 1.00 0.00 C ATOM 385 O HIS A 26 1.762 -8.059 -1.974 1.00 0.00 O ATOM 386 CB HIS A 26 0.914 -5.401 -3.723 1.00 0.00 C ATOM 387 CG HIS A 26 1.392 -6.049 -4.996 1.00 0.00 C ATOM 388 ND1 HIS A 26 0.601 -6.749 -5.889 1.00 0.00 N ATOM 389 CD2 HIS A 26 2.674 -6.052 -5.478 1.00 0.00 C ATOM 390 CE1 HIS A 26 1.398 -7.177 -6.882 1.00 0.00 C ATOM 391 NE2 HIS A 26 2.666 -6.775 -6.676 1.00 0.00 N ATOM 0 H HIS A 26 -0.913 -4.731 -2.235 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.113 -7.253 -3.381 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.224 -4.593 -3.966 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.762 -4.951 -3.206 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.532 -5.583 -5.019 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.068 -7.762 -7.728 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.468 -6.962 -7.278 1.00 0.00 H new ATOM 398 N TYR A 27 1.226 -6.414 -0.536 1.00 0.00 N ATOM 399 CA TYR A 27 1.986 -6.837 0.645 1.00 0.00 C ATOM 400 C TYR A 27 1.430 -8.132 1.258 1.00 0.00 C ATOM 401 O TYR A 27 2.210 -8.996 1.662 1.00 0.00 O ATOM 402 CB TYR A 27 2.005 -5.709 1.687 1.00 0.00 C ATOM 403 CG TYR A 27 3.394 -5.353 2.146 1.00 0.00 C ATOM 404 CD1 TYR A 27 3.984 -6.052 3.217 1.00 0.00 C ATOM 405 CD2 TYR A 27 4.110 -4.329 1.488 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.295 -5.737 3.630 1.00 0.00 C ATOM 407 CE2 TYR A 27 5.418 -4.020 1.888 1.00 0.00 C ATOM 408 CZ TYR A 27 6.011 -4.736 2.948 1.00 0.00 C ATOM 409 OH TYR A 27 7.281 -4.419 3.340 1.00 0.00 O ATOM 0 H TYR A 27 0.707 -5.554 -0.357 1.00 0.00 H new ATOM 0 HA TYR A 27 3.006 -7.049 0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.530 -4.824 1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.409 -6.009 2.549 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.432 -6.830 3.723 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.650 -3.784 0.677 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.745 -6.259 4.462 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.968 -3.238 1.387 1.00 0.00 H new ATOM 0 HH TYR A 27 7.633 -3.709 2.764 1.00 0.00 H new ATOM 419 N LEU A 28 0.100 -8.294 1.269 1.00 0.00 N ATOM 420 CA LEU A 28 -0.592 -9.520 1.654 1.00 0.00 C ATOM 421 C LEU A 28 -0.059 -10.718 0.846 1.00 0.00 C ATOM 422 O LEU A 28 0.400 -11.699 1.434 1.00 0.00 O ATOM 423 CB LEU A 28 -2.115 -9.288 1.499 1.00 0.00 C ATOM 424 CG LEU A 28 -2.991 -10.533 1.221 1.00 0.00 C ATOM 425 CD1 LEU A 28 -3.039 -11.484 2.422 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.407 -10.103 0.826 1.00 0.00 C ATOM 0 H LEU A 28 -0.540 -7.547 1.000 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.400 -9.769 2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.480 -8.814 2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.268 -8.578 0.687 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.534 -11.078 0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.665 -12.343 2.181 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.031 -11.824 2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.456 -10.962 3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.015 -10.987 0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.852 -9.527 1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.363 -9.489 -0.073 1.00 0.00 H new ATOM 438 N ASN A 29 -0.041 -10.611 -0.487 1.00 0.00 N ATOM 439 CA ASN A 29 0.503 -11.649 -1.375 1.00 0.00 C ATOM 440 C ASN A 29 2.046 -11.749 -1.313 1.00 0.00 C ATOM 441 O ASN A 29 2.630 -12.685 -1.855 1.00 0.00 O ATOM 442 CB ASN A 29 0.032 -11.394 -2.816 1.00 0.00 C ATOM 443 CG ASN A 29 -0.590 -12.639 -3.448 1.00 0.00 C ATOM 444 OD1 ASN A 29 0.013 -13.695 -3.555 1.00 0.00 O ATOM 445 ND2 ASN A 29 -1.825 -12.547 -3.907 1.00 0.00 N ATOM 0 H ASN A 29 -0.405 -9.798 -0.985 1.00 0.00 H new ATOM 0 HA ASN A 29 0.122 -12.609 -1.026 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.697 -10.584 -2.820 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.878 -11.066 -3.420 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.267 -13.354 -4.346 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.337 -11.669 -3.822 1.00 0.00 H new ATOM 452 N LEU A 30 2.713 -10.796 -0.663 1.00 0.00 N ATOM 453 CA LEU A 30 4.160 -10.790 -0.464 1.00 0.00 C ATOM 454 C LEU A 30 4.524 -11.621 0.770 1.00 0.00 C ATOM 455 O LEU A 30 5.348 -12.531 0.695 1.00 0.00 O ATOM 456 CB LEU A 30 4.640 -9.331 -0.341 1.00 0.00 C ATOM 457 CG LEU A 30 5.863 -9.011 -1.226 1.00 0.00 C ATOM 458 CD1 LEU A 30 5.465 -8.107 -2.403 1.00 0.00 C ATOM 459 CD2 LEU A 30 6.968 -8.345 -0.406 1.00 0.00 C ATOM 0 H LEU A 30 2.249 -9.987 -0.250 1.00 0.00 H new ATOM 0 HA LEU A 30 4.663 -11.246 -1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.822 -8.663 -0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.890 -9.125 0.700 1.00 0.00 H new ATOM 0 HG LEU A 30 6.242 -9.953 -1.623 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.344 -7.895 -3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.714 -8.611 -3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.054 -7.172 -2.021 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.820 -8.129 -1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.593 -7.416 0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.280 -9.015 0.395 1.00 0.00 H new ATOM 471 N VAL A 31 3.876 -11.339 1.907 1.00 0.00 N ATOM 472 CA VAL A 31 4.084 -12.055 3.172 1.00 0.00 C ATOM 473 C VAL A 31 3.539 -13.492 3.097 1.00 0.00 C ATOM 474 O VAL A 31 3.969 -14.359 3.849 1.00 0.00 O ATOM 475 CB VAL A 31 3.502 -11.241 4.358 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.815 -11.881 5.726 1.00 0.00 C ATOM 477 CG2 VAL A 31 3.982 -9.775 4.386 1.00 0.00 C ATOM 0 H VAL A 31 3.181 -10.595 1.975 1.00 0.00 H new ATOM 0 HA VAL A 31 5.155 -12.151 3.351 1.00 0.00 H new ATOM 0 HB VAL A 31 2.425 -11.254 4.188 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.385 -11.271 6.520 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.387 -12.883 5.766 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.895 -11.942 5.860 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.538 -9.263 5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.068 -9.749 4.472 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.679 -9.275 3.466 1.00 0.00 H new