USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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+ -137:sc= -0.0756 (180deg=-2.52!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.106 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=-0.029) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.3) USER MOD Single : A 32 THR OG1 : rot 46:sc= -0.245 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 10.461 -4.884 -7.808 1.00 0.00 N ATOM 49 CA LYS A 4 9.623 -4.246 -6.809 1.00 0.00 C ATOM 50 C LYS A 4 9.838 -2.729 -6.776 1.00 0.00 C ATOM 51 O LYS A 4 10.902 -2.243 -7.160 1.00 0.00 O ATOM 52 CB LYS A 4 9.925 -4.854 -5.427 1.00 0.00 C ATOM 53 CG LYS A 4 9.044 -6.072 -5.131 1.00 0.00 C ATOM 54 CD LYS A 4 8.794 -6.196 -3.624 1.00 0.00 C ATOM 55 CE LYS A 4 8.528 -7.648 -3.213 1.00 0.00 C ATOM 56 NZ LYS A 4 8.908 -7.898 -1.803 1.00 0.00 N ATOM 0 HA LYS A 4 8.580 -4.423 -7.073 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.974 -5.146 -5.381 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.770 -4.099 -4.657 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.094 -5.978 -5.657 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.526 -6.976 -5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.658 -5.816 -3.079 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.942 -5.576 -3.344 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.471 -7.877 -3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.088 -8.319 -3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.406 -8.808 -1.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.532 -7.135 -1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.052 -7.926 -1.213 1.00 0.00 H new ATOM 70 N PRO A 5 8.841 -1.989 -6.257 1.00 0.00 N ATOM 71 CA PRO A 5 8.861 -0.546 -6.154 1.00 0.00 C ATOM 72 C PRO A 5 9.897 -0.177 -5.116 1.00 0.00 C ATOM 73 O PRO A 5 9.905 -0.734 -4.012 1.00 0.00 O ATOM 74 CB PRO A 5 7.449 -0.127 -5.728 1.00 0.00 C ATOM 75 CG PRO A 5 6.912 -1.350 -4.989 1.00 0.00 C ATOM 76 CD PRO A 5 7.599 -2.494 -5.719 1.00 0.00 C ATOM 0 HA PRO A 5 9.122 -0.045 -7.086 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.470 0.752 -5.084 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.829 0.124 -6.589 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.168 -1.331 -3.930 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.826 -1.420 -5.053 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.787 -3.324 -5.038 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.963 -2.875 -6.518 1.00 0.00 H new ATOM 84 N GLU A 6 10.785 0.746 -5.478 1.00 0.00 N ATOM 85 CA GLU A 6 11.759 1.195 -4.506 1.00 0.00 C ATOM 86 C GLU A 6 11.056 1.923 -3.338 1.00 0.00 C ATOM 87 O GLU A 6 9.949 2.448 -3.494 1.00 0.00 O ATOM 88 CB GLU A 6 12.824 2.104 -5.164 1.00 0.00 C ATOM 89 CG GLU A 6 13.803 1.388 -6.111 1.00 0.00 C ATOM 90 CD GLU A 6 14.806 2.376 -6.745 1.00 0.00 C ATOM 91 OE1 GLU A 6 14.365 3.198 -7.587 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.008 2.312 -6.388 1.00 0.00 O ATOM 0 H GLU A 6 10.846 1.179 -6.400 1.00 0.00 H new ATOM 0 HA GLU A 6 12.273 0.320 -4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.314 2.889 -5.721 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.398 2.593 -4.377 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.346 0.620 -5.561 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.244 0.881 -6.898 1.00 0.00 H new ATOM 99 N ALA A 7 11.690 1.952 -2.160 1.00 0.00 N ATOM 100 CA ALA A 7 11.172 2.668 -0.990 1.00 0.00 C ATOM 101 C ALA A 7 10.946 4.146 -1.250 1.00 0.00 C ATOM 102 O ALA A 7 11.709 4.758 -2.001 1.00 0.00 O ATOM 103 CB ALA A 7 12.091 2.422 0.223 1.00 0.00 C ATOM 0 H ALA A 7 12.578 1.479 -1.992 1.00 0.00 H new ATOM 0 HA ALA A 7 10.184 2.266 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.701 2.957 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.127 1.355 0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.095 2.781 -0.003 1.00 0.00 H new ATOM 109 N PRO A 8 9.881 4.723 -0.649 1.00 0.00 N ATOM 110 CA PRO A 8 9.538 6.074 -0.958 1.00 0.00 C ATOM 111 C PRO A 8 10.563 7.022 -0.322 1.00 0.00 C ATOM 112 O PRO A 8 11.348 6.628 0.542 1.00 0.00 O ATOM 113 CB PRO A 8 8.126 6.301 -0.399 1.00 0.00 C ATOM 114 CG PRO A 8 8.142 5.406 0.826 1.00 0.00 C ATOM 115 CD PRO A 8 8.846 4.197 0.228 1.00 0.00 C ATOM 0 HA PRO A 8 9.550 6.269 -2.030 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.949 7.345 -0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.352 6.011 -1.109 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.691 5.843 1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.141 5.173 1.190 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.278 3.572 1.010 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.145 3.574 -0.327 1.00 0.00 H new ATOM 123 N GLY A 9 10.518 8.298 -0.700 1.00 0.00 N ATOM 124 CA GLY A 9 11.337 9.307 -0.037 1.00 0.00 C ATOM 125 C GLY A 9 10.962 9.466 1.442 1.00 0.00 C ATOM 126 O GLY A 9 9.783 9.534 1.786 1.00 0.00 O ATOM 0 H GLY A 9 9.930 8.654 -1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.388 9.031 -0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.218 10.263 -0.547 1.00 0.00 H new ATOM 130 N GLU A 10 11.958 9.621 2.318 1.00 0.00 N ATOM 131 CA GLU A 10 11.722 9.939 3.738 1.00 0.00 C ATOM 132 C GLU A 10 11.019 11.301 3.934 1.00 0.00 C ATOM 133 O GLU A 10 10.371 11.518 4.954 1.00 0.00 O ATOM 134 CB GLU A 10 13.054 9.918 4.507 1.00 0.00 C ATOM 135 CG GLU A 10 13.688 8.522 4.657 1.00 0.00 C ATOM 136 CD GLU A 10 12.835 7.533 5.478 1.00 0.00 C ATOM 137 OE1 GLU A 10 12.004 6.830 4.861 1.00 0.00 O ATOM 138 OE2 GLU A 10 13.037 7.452 6.712 1.00 0.00 O ATOM 0 H GLU A 10 12.944 9.532 2.071 1.00 0.00 H new ATOM 0 HA GLU A 10 11.053 9.175 4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.762 10.571 3.998 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.891 10.337 5.500 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.859 8.103 3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.664 8.626 5.132 1.00 0.00 H new ATOM 145 N ASP A 11 11.090 12.186 2.930 1.00 0.00 N ATOM 146 CA ASP A 11 10.374 13.465 2.845 1.00 0.00 C ATOM 147 C ASP A 11 9.210 13.397 1.815 1.00 0.00 C ATOM 148 O ASP A 11 8.764 14.429 1.313 1.00 0.00 O ATOM 149 CB ASP A 11 11.415 14.580 2.582 1.00 0.00 C ATOM 150 CG ASP A 11 10.948 16.008 2.920 1.00 0.00 C ATOM 151 OD1 ASP A 11 10.257 16.170 3.953 1.00 0.00 O ATOM 152 OD2 ASP A 11 11.378 16.944 2.198 1.00 0.00 O ATOM 0 H ASP A 11 11.679 12.020 2.114 1.00 0.00 H new ATOM 0 HA ASP A 11 9.874 13.701 3.784 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.312 14.362 3.162 1.00 0.00 H new ATOM 0 HB3 ASP A 11 11.700 14.548 1.530 1.00 0.00 H new ATOM 157 N ALA A 12 8.728 12.184 1.469 1.00 0.00 N ATOM 158 CA ALA A 12 7.564 11.952 0.597 1.00 0.00 C ATOM 159 C ALA A 12 6.235 12.134 1.364 1.00 0.00 C ATOM 160 O ALA A 12 6.163 11.950 2.580 1.00 0.00 O ATOM 161 CB ALA A 12 7.648 10.549 -0.079 1.00 0.00 C ATOM 0 H ALA A 12 9.152 11.317 1.800 1.00 0.00 H new ATOM 0 HA ALA A 12 7.583 12.704 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.778 10.400 -0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.555 10.489 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.670 9.776 0.689 1.00 0.00 H new ATOM 167 N SER A 13 5.154 12.466 0.648 1.00 0.00 N ATOM 168 CA SER A 13 3.789 12.548 1.188 1.00 0.00 C ATOM 169 C SER A 13 3.173 11.225 1.616 1.00 0.00 C ATOM 170 O SER A 13 3.591 10.147 1.219 1.00 0.00 O ATOM 171 CB SER A 13 2.864 13.283 0.188 1.00 0.00 C ATOM 172 OG SER A 13 3.244 12.991 -1.144 1.00 0.00 O ATOM 0 H SER A 13 5.204 12.690 -0.346 1.00 0.00 H new ATOM 0 HA SER A 13 3.883 13.118 2.113 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.829 12.982 0.352 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.914 14.358 0.360 1.00 0.00 H new ATOM 0 HG SER A 13 2.649 13.462 -1.765 1.00 0.00 H new ATOM 178 N PRO A 14 2.155 11.276 2.489 1.00 0.00 N ATOM 179 CA PRO A 14 1.715 10.104 3.203 1.00 0.00 C ATOM 180 C PRO A 14 0.906 9.165 2.320 1.00 0.00 C ATOM 181 O PRO A 14 0.901 7.949 2.500 1.00 0.00 O ATOM 182 CB PRO A 14 0.841 10.583 4.386 1.00 0.00 C ATOM 183 CG PRO A 14 0.548 12.023 3.999 1.00 0.00 C ATOM 184 CD PRO A 14 1.932 12.305 3.438 1.00 0.00 C ATOM 0 HA PRO A 14 2.587 9.547 3.546 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.070 9.993 4.485 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.369 10.515 5.337 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.250 12.123 3.263 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.283 12.657 4.845 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.977 13.289 2.972 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.688 12.289 4.223 1.00 0.00 H new ATOM 192 N GLU A 15 0.220 9.748 1.343 1.00 0.00 N ATOM 193 CA GLU A 15 -0.470 9.010 0.304 1.00 0.00 C ATOM 194 C GLU A 15 0.511 8.172 -0.538 1.00 0.00 C ATOM 195 O GLU A 15 0.189 7.052 -0.938 1.00 0.00 O ATOM 196 CB GLU A 15 -1.235 10.024 -0.554 1.00 0.00 C ATOM 197 CG GLU A 15 -2.370 9.343 -1.323 1.00 0.00 C ATOM 198 CD GLU A 15 -3.471 8.816 -0.380 1.00 0.00 C ATOM 199 OE1 GLU A 15 -3.856 9.530 0.580 1.00 0.00 O ATOM 200 OE2 GLU A 15 -3.868 7.646 -0.564 1.00 0.00 O ATOM 0 H GLU A 15 0.129 10.760 1.254 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.167 8.298 0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.642 10.811 0.082 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.551 10.502 -1.255 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.805 10.050 -2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.967 8.516 -1.908 1.00 0.00 H new ATOM 207 N GLU A 16 1.739 8.676 -0.749 1.00 0.00 N ATOM 208 CA GLU A 16 2.806 7.928 -1.421 1.00 0.00 C ATOM 209 C GLU A 16 3.200 6.672 -0.646 1.00 0.00 C ATOM 210 O GLU A 16 3.526 5.640 -1.236 1.00 0.00 O ATOM 211 CB GLU A 16 4.062 8.791 -1.610 1.00 0.00 C ATOM 212 CG GLU A 16 3.921 9.849 -2.707 1.00 0.00 C ATOM 213 CD GLU A 16 5.305 10.311 -3.159 1.00 0.00 C ATOM 214 OE1 GLU A 16 5.996 9.412 -3.702 1.00 0.00 O ATOM 215 OE2 GLU A 16 5.649 11.498 -2.958 1.00 0.00 O ATOM 0 H GLU A 16 2.016 9.613 -0.457 1.00 0.00 H new ATOM 0 HA GLU A 16 2.405 7.640 -2.393 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.297 9.286 -0.668 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.905 8.143 -1.849 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.370 9.438 -3.553 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.347 10.698 -2.335 1.00 0.00 H new ATOM 222 N LEU A 17 3.158 6.771 0.680 1.00 0.00 N ATOM 223 CA LEU A 17 3.436 5.707 1.622 1.00 0.00 C ATOM 224 C LEU A 17 2.369 4.592 1.512 1.00 0.00 C ATOM 225 O LEU A 17 2.716 3.417 1.378 1.00 0.00 O ATOM 226 CB LEU A 17 3.608 6.394 3.012 1.00 0.00 C ATOM 227 CG LEU A 17 5.071 6.654 3.415 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.916 5.378 3.606 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.741 7.582 2.402 1.00 0.00 C ATOM 0 H LEU A 17 2.915 7.646 1.145 1.00 0.00 H new ATOM 0 HA LEU A 17 4.359 5.163 1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.072 7.343 3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.139 5.770 3.773 1.00 0.00 H new ATOM 0 HG LEU A 17 5.027 7.130 4.395 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.932 5.653 3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.475 4.764 4.391 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.939 4.814 2.674 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.775 7.758 2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.720 7.119 1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.206 8.531 2.369 1.00 0.00 H new ATOM 241 N SER A 18 1.082 4.955 1.456 1.00 0.00 N ATOM 242 CA SER A 18 -0.067 4.043 1.313 1.00 0.00 C ATOM 243 C SER A 18 0.022 3.124 0.083 1.00 0.00 C ATOM 244 O SER A 18 0.115 1.900 0.226 1.00 0.00 O ATOM 245 CB SER A 18 -1.364 4.858 1.261 1.00 0.00 C ATOM 246 OG SER A 18 -1.612 5.473 2.509 1.00 0.00 O ATOM 0 H SER A 18 0.797 5.933 1.511 1.00 0.00 H new ATOM 0 HA SER A 18 -0.057 3.389 2.185 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.292 5.617 0.482 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.198 4.208 0.997 1.00 0.00 H new ATOM 0 HG SER A 18 -2.442 5.991 2.459 1.00 0.00 H new ATOM 252 N ARG A 19 -0.004 3.705 -1.129 1.00 0.00 N ATOM 253 CA ARG A 19 0.126 2.969 -2.401 1.00 0.00 C ATOM 254 C ARG A 19 1.383 2.096 -2.435 1.00 0.00 C ATOM 255 O ARG A 19 1.331 0.973 -2.933 1.00 0.00 O ATOM 256 CB ARG A 19 0.050 3.941 -3.600 1.00 0.00 C ATOM 257 CG ARG A 19 1.189 4.975 -3.664 1.00 0.00 C ATOM 258 CD ARG A 19 2.397 4.509 -4.497 1.00 0.00 C ATOM 259 NE ARG A 19 3.645 5.195 -4.108 1.00 0.00 N ATOM 260 CZ ARG A 19 4.025 6.437 -4.380 1.00 0.00 C ATOM 261 NH1 ARG A 19 3.255 7.256 -5.055 1.00 0.00 N ATOM 262 NH2 ARG A 19 5.185 6.871 -3.950 1.00 0.00 N ATOM 0 H ARG A 19 -0.117 4.711 -1.256 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.717 2.282 -2.480 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.053 3.360 -4.522 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.902 4.471 -3.561 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.803 5.903 -4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.522 5.200 -2.651 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.524 3.433 -4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.199 4.691 -5.553 1.00 0.00 H new ATOM 0 HE ARG A 19 4.302 4.641 -3.558 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.342 6.943 -5.384 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.569 8.206 -5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.791 6.255 -3.409 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.481 7.825 -4.157 1.00 0.00 H new ATOM 276 N TYR A 20 2.499 2.602 -1.895 1.00 0.00 N ATOM 277 CA TYR A 20 3.768 1.887 -1.816 1.00 0.00 C ATOM 278 C TYR A 20 3.629 0.591 -0.997 1.00 0.00 C ATOM 279 O TYR A 20 3.939 -0.493 -1.498 1.00 0.00 O ATOM 280 CB TYR A 20 4.862 2.819 -1.268 1.00 0.00 C ATOM 281 CG TYR A 20 6.086 2.061 -0.816 1.00 0.00 C ATOM 282 CD1 TYR A 20 6.969 1.530 -1.773 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.293 1.825 0.558 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.058 0.744 -1.359 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.390 1.051 0.975 1.00 0.00 C ATOM 286 CZ TYR A 20 8.265 0.497 0.016 1.00 0.00 C ATOM 287 OH TYR A 20 9.302 -0.284 0.417 1.00 0.00 O ATOM 0 H TYR A 20 2.540 3.539 -1.494 1.00 0.00 H new ATOM 0 HA TYR A 20 4.067 1.581 -2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.145 3.536 -2.039 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.463 3.392 -0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.811 1.726 -2.823 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.612 2.237 1.288 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.735 0.330 -2.091 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.563 0.881 2.027 1.00 0.00 H new ATOM 0 HH TYR A 20 9.302 -0.351 1.395 1.00 0.00 H new ATOM 297 N TYR A 21 3.129 0.698 0.241 1.00 0.00 N ATOM 298 CA TYR A 21 2.910 -0.449 1.125 1.00 0.00 C ATOM 299 C TYR A 21 1.998 -1.509 0.495 1.00 0.00 C ATOM 300 O TYR A 21 2.351 -2.689 0.473 1.00 0.00 O ATOM 301 CB TYR A 21 2.332 0.031 2.466 1.00 0.00 C ATOM 302 CG TYR A 21 3.365 0.478 3.476 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.329 -0.430 3.962 1.00 0.00 C ATOM 304 CD2 TYR A 21 3.327 1.794 3.971 1.00 0.00 C ATOM 305 CE1 TYR A 21 5.275 -0.007 4.915 1.00 0.00 C ATOM 306 CE2 TYR A 21 4.265 2.219 4.924 1.00 0.00 C ATOM 307 CZ TYR A 21 5.250 1.324 5.388 1.00 0.00 C ATOM 308 OH TYR A 21 6.173 1.754 6.289 1.00 0.00 O ATOM 0 H TYR A 21 2.864 1.590 0.658 1.00 0.00 H new ATOM 0 HA TYR A 21 3.876 -0.925 1.292 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.648 0.858 2.276 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.743 -0.776 2.902 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.341 -1.449 3.603 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.573 2.480 3.616 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.018 -0.698 5.284 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.232 3.230 5.301 1.00 0.00 H new ATOM 0 HH TYR A 21 6.007 2.696 6.503 1.00 0.00 H new ATOM 318 N ALA A 22 0.839 -1.108 -0.036 1.00 0.00 N ATOM 319 CA ALA A 22 -0.067 -2.033 -0.717 1.00 0.00 C ATOM 320 C ALA A 22 0.599 -2.727 -1.926 1.00 0.00 C ATOM 321 O ALA A 22 0.494 -3.949 -2.070 1.00 0.00 O ATOM 322 CB ALA A 22 -1.335 -1.269 -1.110 1.00 0.00 C ATOM 0 H ALA A 22 0.507 -0.144 -0.006 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.331 -2.842 -0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.023 -1.944 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.813 -0.872 -0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.073 -0.447 -1.776 1.00 0.00 H new ATOM 328 N SER A 23 1.335 -1.967 -2.753 1.00 0.00 N ATOM 329 CA SER A 23 2.098 -2.488 -3.895 1.00 0.00 C ATOM 330 C SER A 23 3.142 -3.541 -3.510 1.00 0.00 C ATOM 331 O SER A 23 3.328 -4.505 -4.256 1.00 0.00 O ATOM 332 CB SER A 23 2.810 -1.348 -4.628 1.00 0.00 C ATOM 333 OG SER A 23 1.957 -0.762 -5.587 1.00 0.00 O ATOM 0 H SER A 23 1.417 -0.956 -2.643 1.00 0.00 H new ATOM 0 HA SER A 23 1.363 -2.971 -4.539 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.132 -0.593 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.708 -1.727 -5.116 1.00 0.00 H new ATOM 0 HG SER A 23 2.429 -0.035 -6.044 1.00 0.00 H new ATOM 339 N LEU A 24 3.805 -3.391 -2.353 1.00 0.00 N ATOM 340 CA LEU A 24 4.781 -4.363 -1.850 1.00 0.00 C ATOM 341 C LEU A 24 4.185 -5.775 -1.777 1.00 0.00 C ATOM 342 O LEU A 24 4.737 -6.721 -2.350 1.00 0.00 O ATOM 343 CB LEU A 24 5.311 -3.893 -0.480 1.00 0.00 C ATOM 344 CG LEU A 24 6.339 -4.831 0.177 1.00 0.00 C ATOM 345 CD1 LEU A 24 7.455 -5.210 -0.786 1.00 0.00 C ATOM 346 CD2 LEU A 24 6.975 -4.190 1.410 1.00 0.00 C ATOM 0 H LEU A 24 3.677 -2.587 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 24 5.617 -4.419 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.765 -2.909 -0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.466 -3.773 0.198 1.00 0.00 H new ATOM 0 HG LEU A 24 5.787 -5.725 0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.160 -5.873 -0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.031 -5.720 -1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.974 -4.309 -1.114 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.696 -4.880 1.848 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.483 -3.270 1.121 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.200 -3.961 2.142 1.00 0.00 H new ATOM 358 N ARG A 25 3.035 -5.900 -1.098 1.00 0.00 N ATOM 359 CA ARG A 25 2.252 -7.137 -1.053 1.00 0.00 C ATOM 360 C ARG A 25 1.800 -7.551 -2.454 1.00 0.00 C ATOM 361 O ARG A 25 1.898 -8.726 -2.787 1.00 0.00 O ATOM 362 CB ARG A 25 1.067 -6.968 -0.090 1.00 0.00 C ATOM 363 CG ARG A 25 0.173 -8.221 -0.025 1.00 0.00 C ATOM 364 CD ARG A 25 -1.021 -8.043 0.920 1.00 0.00 C ATOM 365 NE ARG A 25 -1.898 -6.929 0.505 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.945 -6.449 1.168 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.341 -6.965 2.307 1.00 0.00 N ATOM 368 NH2 ARG A 25 -3.619 -5.428 0.693 1.00 0.00 N ATOM 0 H ARG A 25 2.622 -5.137 -0.561 1.00 0.00 H new ATOM 0 HA ARG A 25 2.880 -7.944 -0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.444 -6.743 0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.467 -6.114 -0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.191 -8.455 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.769 -9.072 0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.599 -8.967 0.951 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.658 -7.860 1.931 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.677 -6.481 -0.384 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.841 -7.758 2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.149 -6.573 2.791 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.340 -4.999 -0.189 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.422 -5.064 1.206 1.00 0.00 H new ATOM 382 N HIS A 26 1.326 -6.609 -3.276 1.00 0.00 N ATOM 383 CA HIS A 26 0.828 -6.898 -4.624 1.00 0.00 C ATOM 384 C HIS A 26 1.829 -7.700 -5.465 1.00 0.00 C ATOM 385 O HIS A 26 1.490 -8.777 -5.953 1.00 0.00 O ATOM 386 CB HIS A 26 0.417 -5.607 -5.343 1.00 0.00 C ATOM 387 CG HIS A 26 -0.575 -5.865 -6.447 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.843 -6.367 -6.267 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.399 -5.651 -7.789 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.419 -6.460 -7.478 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.582 -6.033 -8.435 1.00 0.00 N ATOM 0 H HIS A 26 1.277 -5.622 -3.024 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.055 -7.527 -4.505 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.016 -4.913 -4.622 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.303 -5.125 -5.757 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.489 -5.259 -8.262 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.419 -6.828 -7.656 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.770 -5.994 -9.437 1.00 0.00 H new ATOM 399 N TYR A 27 3.067 -7.202 -5.591 1.00 0.00 N ATOM 400 CA TYR A 27 4.135 -7.930 -6.275 1.00 0.00 C ATOM 401 C TYR A 27 4.451 -9.259 -5.582 1.00 0.00 C ATOM 402 O TYR A 27 4.560 -10.282 -6.254 1.00 0.00 O ATOM 403 CB TYR A 27 5.398 -7.067 -6.363 1.00 0.00 C ATOM 404 CG TYR A 27 6.558 -7.801 -7.018 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.366 -8.662 -6.249 1.00 0.00 C ATOM 406 CD2 TYR A 27 6.788 -7.682 -8.401 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.409 -9.392 -6.844 1.00 0.00 C ATOM 408 CE2 TYR A 27 7.814 -8.430 -9.009 1.00 0.00 C ATOM 409 CZ TYR A 27 8.626 -9.285 -8.235 1.00 0.00 C ATOM 410 OH TYR A 27 9.590 -10.035 -8.832 1.00 0.00 O ATOM 0 H TYR A 27 3.350 -6.293 -5.225 1.00 0.00 H new ATOM 0 HA TYR A 27 3.784 -8.156 -7.282 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.178 -6.162 -6.930 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.690 -6.752 -5.361 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.181 -8.762 -5.190 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.178 -7.018 -8.995 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.039 -10.030 -6.242 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.980 -8.349 -10.073 1.00 0.00 H new ATOM 0 HH TYR A 27 9.607 -9.841 -9.793 1.00 0.00 H new ATOM 420 N LEU A 28 4.592 -9.259 -4.246 1.00 0.00 N ATOM 421 CA LEU A 28 4.848 -10.479 -3.476 1.00 0.00 C ATOM 422 C LEU A 28 3.838 -11.586 -3.831 1.00 0.00 C ATOM 423 O LEU A 28 4.255 -12.728 -4.008 1.00 0.00 O ATOM 424 CB LEU A 28 4.857 -10.140 -1.971 1.00 0.00 C ATOM 425 CG LEU A 28 4.988 -11.366 -1.040 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.431 -11.895 -1.004 1.00 0.00 C ATOM 427 CD2 LEU A 28 4.485 -11.047 0.377 1.00 0.00 C ATOM 0 H LEU A 28 4.531 -8.416 -3.675 1.00 0.00 H new ATOM 0 HA LEU A 28 5.829 -10.876 -3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.682 -9.457 -1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.937 -9.609 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 28 4.357 -12.154 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.486 -12.757 -0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.735 -12.191 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.096 -11.113 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.590 -11.930 1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.072 -10.229 0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.436 -10.755 0.334 1.00 0.00 H new ATOM 439 N ASN A 29 2.550 -11.248 -4.001 1.00 0.00 N ATOM 440 CA ASN A 29 1.500 -12.211 -4.350 1.00 0.00 C ATOM 441 C ASN A 29 1.800 -13.008 -5.636 1.00 0.00 C ATOM 442 O ASN A 29 1.454 -14.183 -5.734 1.00 0.00 O ATOM 443 CB ASN A 29 0.134 -11.525 -4.498 1.00 0.00 C ATOM 444 CG ASN A 29 -0.336 -10.722 -3.295 1.00 0.00 C ATOM 445 OD1 ASN A 29 -0.026 -10.990 -2.144 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.150 -9.716 -3.545 1.00 0.00 N ATOM 0 H ASN A 29 2.208 -10.292 -3.899 1.00 0.00 H new ATOM 0 HA ASN A 29 1.475 -12.915 -3.519 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.173 -10.861 -5.362 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.613 -12.288 -4.716 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.523 -9.159 -2.776 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.407 -9.495 -4.507 1.00 0.00 H new ATOM 453 N LEU A 30 2.468 -12.397 -6.624 1.00 0.00 N ATOM 454 CA LEU A 30 2.890 -13.080 -7.854 1.00 0.00 C ATOM 455 C LEU A 30 3.853 -14.241 -7.556 1.00 0.00 C ATOM 456 O LEU A 30 3.838 -15.263 -8.243 1.00 0.00 O ATOM 457 CB LEU A 30 3.573 -12.047 -8.763 1.00 0.00 C ATOM 458 CG LEU A 30 3.913 -12.548 -10.182 1.00 0.00 C ATOM 459 CD1 LEU A 30 2.699 -12.460 -11.113 1.00 0.00 C ATOM 460 CD2 LEU A 30 5.094 -11.735 -10.721 1.00 0.00 C ATOM 0 H LEU A 30 2.732 -11.412 -6.592 1.00 0.00 H new ATOM 0 HA LEU A 30 2.015 -13.507 -8.345 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.924 -11.175 -8.848 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.493 -11.714 -8.282 1.00 0.00 H new ATOM 0 HG LEU A 30 4.192 -13.601 -10.136 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.974 -12.821 -12.104 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.890 -13.073 -10.715 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.368 -11.424 -11.183 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.345 -12.079 -11.724 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.823 -10.680 -10.757 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.955 -11.867 -10.066 1.00 0.00 H new ATOM 472 N VAL A 31 4.669 -14.088 -6.507 1.00 0.00 N ATOM 473 CA VAL A 31 5.656 -15.064 -6.046 1.00 0.00 C ATOM 474 C VAL A 31 5.031 -16.084 -5.072 1.00 0.00 C ATOM 475 O VAL A 31 5.744 -16.935 -4.543 1.00 0.00 O ATOM 476 CB VAL A 31 6.898 -14.356 -5.433 1.00 0.00 C ATOM 477 CG1 VAL A 31 8.124 -15.295 -5.409 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.300 -13.069 -6.182 1.00 0.00 C ATOM 0 H VAL A 31 4.657 -13.244 -5.934 1.00 0.00 H new ATOM 0 HA VAL A 31 6.000 -15.627 -6.913 1.00 0.00 H new ATOM 0 HB VAL A 31 6.598 -14.088 -4.420 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.975 -14.771 -4.975 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.896 -16.176 -4.809 1.00 0.00 H new ATOM 0 HG13 VAL A 31 8.367 -15.602 -6.426 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.173 -12.626 -5.702 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.539 -13.310 -7.218 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.473 -12.360 -6.156 1.00 0.00 H new ATOM 488 N THR A 32 3.707 -16.044 -4.836 1.00 0.00 N ATOM 489 CA THR A 32 3.004 -16.913 -3.881 1.00 0.00 C ATOM 490 C THR A 32 1.810 -17.617 -4.543 1.00 0.00 C ATOM 491 O THR A 32 0.659 -17.190 -4.466 1.00 0.00 O ATOM 492 CB THR A 32 2.618 -16.168 -2.585 1.00 0.00 C ATOM 493 OG1 THR A 32 1.727 -15.114 -2.814 1.00 0.00 O ATOM 494 CG2 THR A 32 3.817 -15.559 -1.855 1.00 0.00 C ATOM 0 H THR A 32 3.085 -15.392 -5.315 1.00 0.00 H new ATOM 0 HA THR A 32 3.701 -17.694 -3.575 1.00 0.00 H new ATOM 0 HB THR A 32 2.157 -16.945 -1.974 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.010 -15.415 -3.411 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.474 -15.051 -0.954 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.517 -16.349 -1.582 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.315 -14.843 -2.508 1.00 0.00 H new