USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 367 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 8 THR OG1 : rot -30:sc= 0.325 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 1.2 (180deg=0.994) USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= 1.24 (180deg=1.16) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot -169:sc= 0.647 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.782 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -102:sc= 0.422 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS :FLIP no HE2:sc= -0.546 F(o=-1.2,f=-0.55) USER MOD Single : A 45 TYR OH : rot -150:sc= 0.974 USER MOD Single : A 57 LYS NZ :NH3+ -157:sc= 0.171 (180deg=-0.0395) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.240 -0.993 -6.900 1.00 0.00 N ATOM 107 CA THR A 8 5.856 -2.392 -6.899 1.00 0.00 C ATOM 108 C THR A 8 6.749 -3.230 -6.002 1.00 0.00 C ATOM 109 O THR A 8 7.969 -3.100 -6.050 1.00 0.00 O ATOM 110 CB THR A 8 5.922 -2.925 -8.328 1.00 0.00 C ATOM 111 OG1 THR A 8 7.188 -2.536 -8.908 1.00 0.00 O ATOM 112 CG2 THR A 8 4.783 -2.363 -9.158 1.00 0.00 C ATOM 0 HA THR A 8 4.841 -2.463 -6.507 1.00 0.00 H new ATOM 0 HB THR A 8 5.832 -4.011 -8.315 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.481 -1.688 -8.515 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.846 -2.754 -10.174 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.831 -2.656 -8.715 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.853 -1.276 -9.183 1.00 0.00 H new ATOM 120 N GLY A 9 6.145 -4.048 -5.175 1.00 0.00 N ATOM 121 CA GLY A 9 6.897 -4.912 -4.307 1.00 0.00 C ATOM 122 C GLY A 9 7.081 -4.333 -2.939 1.00 0.00 C ATOM 123 O GLY A 9 7.143 -5.075 -1.949 1.00 0.00 O ATOM 0 H GLY A 9 5.132 -4.132 -5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.388 -5.872 -4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.874 -5.106 -4.750 1.00 0.00 H new ATOM 127 N THR A 10 7.170 -3.027 -2.874 1.00 0.00 N ATOM 128 CA THR A 10 7.362 -2.316 -1.644 1.00 0.00 C ATOM 129 C THR A 10 6.157 -2.525 -0.724 1.00 0.00 C ATOM 130 O THR A 10 4.990 -2.453 -1.166 1.00 0.00 O ATOM 131 CB THR A 10 7.521 -0.812 -1.941 1.00 0.00 C ATOM 132 OG1 THR A 10 8.550 -0.611 -2.934 1.00 0.00 O ATOM 133 CG2 THR A 10 7.869 -0.026 -0.686 1.00 0.00 C ATOM 0 H THR A 10 7.109 -2.422 -3.693 1.00 0.00 H new ATOM 0 HA THR A 10 8.259 -2.692 -1.151 1.00 0.00 H new ATOM 0 HB THR A 10 6.565 -0.447 -2.317 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.644 0.347 -3.119 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.973 1.030 -0.935 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.076 -0.148 0.052 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.808 -0.396 -0.274 1.00 0.00 H new ATOM 141 N LYS A 11 6.428 -2.839 0.520 1.00 0.00 N ATOM 142 CA LYS A 11 5.383 -2.968 1.483 1.00 0.00 C ATOM 143 C LYS A 11 5.190 -1.648 2.201 1.00 0.00 C ATOM 144 O LYS A 11 6.148 -1.008 2.625 1.00 0.00 O ATOM 145 CB LYS A 11 5.548 -4.212 2.416 1.00 0.00 C ATOM 146 CG LYS A 11 6.825 -4.308 3.274 1.00 0.00 C ATOM 147 CD LYS A 11 6.831 -3.368 4.482 1.00 0.00 C ATOM 148 CE LYS A 11 5.663 -3.641 5.430 1.00 0.00 C ATOM 149 NZ LYS A 11 5.719 -2.785 6.625 1.00 0.00 N ATOM 0 H LYS A 11 7.367 -3.008 0.881 1.00 0.00 H new ATOM 0 HA LYS A 11 4.450 -3.186 0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.691 -4.241 3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.496 -5.105 1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.940 -5.334 3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.689 -4.086 2.648 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.770 -3.480 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.783 -2.335 4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.722 -3.473 4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.677 -4.688 5.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.801 -2.809 7.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.461 -3.132 7.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.935 -1.808 6.342 1.00 0.00 H new ATOM 163 N VAL A 12 3.978 -1.236 2.280 1.00 0.00 N ATOM 164 CA VAL A 12 3.610 0.056 2.783 1.00 0.00 C ATOM 165 C VAL A 12 2.523 -0.073 3.833 1.00 0.00 C ATOM 166 O VAL A 12 2.093 -1.178 4.167 1.00 0.00 O ATOM 167 CB VAL A 12 3.058 0.933 1.634 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.114 1.162 0.565 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.811 0.286 1.018 1.00 0.00 C ATOM 0 H VAL A 12 3.180 -1.801 1.989 1.00 0.00 H new ATOM 0 HA VAL A 12 4.499 0.512 3.219 1.00 0.00 H new ATOM 0 HB VAL A 12 2.782 1.901 2.053 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.699 1.781 -0.230 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.974 1.666 1.005 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.427 0.203 0.152 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.435 0.916 0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.069 -0.696 0.622 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.042 0.178 1.783 1.00 0.00 H new ATOM 179 N LYS A 13 2.099 1.042 4.351 1.00 0.00 N ATOM 180 CA LYS A 13 0.990 1.088 5.262 1.00 0.00 C ATOM 181 C LYS A 13 -0.123 1.832 4.597 1.00 0.00 C ATOM 182 O LYS A 13 0.112 2.852 3.966 1.00 0.00 O ATOM 183 CB LYS A 13 1.384 1.754 6.573 1.00 0.00 C ATOM 184 CG LYS A 13 2.407 0.971 7.348 1.00 0.00 C ATOM 185 CD LYS A 13 1.804 -0.210 8.058 1.00 0.00 C ATOM 186 CE LYS A 13 1.036 0.202 9.295 1.00 0.00 C ATOM 187 NZ LYS A 13 0.440 -0.951 9.992 1.00 0.00 N ATOM 0 H LYS A 13 2.515 1.952 4.153 1.00 0.00 H new ATOM 0 HA LYS A 13 0.669 0.076 5.507 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.778 2.749 6.364 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.494 1.886 7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.187 0.625 6.670 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.886 1.625 8.077 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.138 -0.740 7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.594 -0.907 8.338 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.704 0.730 9.976 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.248 0.901 9.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.194 -0.679 10.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.419 -1.254 9.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.123 -1.735 10.014 1.00 0.00 H new ATOM 201 N VAL A 14 -1.304 1.320 4.698 1.00 0.00 N ATOM 202 CA VAL A 14 -2.449 1.928 4.058 1.00 0.00 C ATOM 203 C VAL A 14 -3.439 2.392 5.102 1.00 0.00 C ATOM 204 O VAL A 14 -3.766 1.651 6.022 1.00 0.00 O ATOM 205 CB VAL A 14 -3.133 0.950 3.074 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.373 1.581 2.458 1.00 0.00 C ATOM 207 CG2 VAL A 14 -2.154 0.534 1.981 1.00 0.00 C ATOM 0 H VAL A 14 -1.515 0.471 5.222 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.098 2.787 3.486 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.441 0.064 3.629 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.837 0.875 1.770 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.081 1.837 3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.091 2.484 1.916 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.646 -0.154 1.294 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.822 1.417 1.434 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.292 0.042 2.432 1.00 0.00 H new ATOM 217 N LYS A 15 -3.906 3.592 4.946 1.00 0.00 N ATOM 218 CA LYS A 15 -4.805 4.207 5.880 1.00 0.00 C ATOM 219 C LYS A 15 -6.222 4.304 5.301 1.00 0.00 C ATOM 220 O LYS A 15 -6.450 4.994 4.317 1.00 0.00 O ATOM 221 CB LYS A 15 -4.256 5.606 6.195 1.00 0.00 C ATOM 222 CG LYS A 15 -5.147 6.507 7.028 1.00 0.00 C ATOM 223 CD LYS A 15 -4.494 7.868 7.190 1.00 0.00 C ATOM 224 CE LYS A 15 -5.419 8.875 7.846 1.00 0.00 C ATOM 225 NZ LYS A 15 -4.789 10.205 7.949 1.00 0.00 N ATOM 0 H LYS A 15 -3.670 4.185 4.151 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.871 3.606 6.787 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.305 5.491 6.715 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.045 6.111 5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.120 6.615 6.549 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.321 6.058 8.006 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.589 7.765 7.789 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.189 8.241 6.212 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.341 8.952 7.270 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.693 8.524 8.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.450 10.868 8.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.922 10.135 8.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.550 10.551 6.998 1.00 0.00 H new ATOM 239 N TYR A 16 -7.155 3.587 5.894 1.00 0.00 N ATOM 240 CA TYR A 16 -8.562 3.678 5.502 1.00 0.00 C ATOM 241 C TYR A 16 -9.451 3.571 6.701 1.00 0.00 C ATOM 242 O TYR A 16 -9.271 2.687 7.554 1.00 0.00 O ATOM 243 CB TYR A 16 -8.998 2.633 4.457 1.00 0.00 C ATOM 244 CG TYR A 16 -8.891 3.043 2.994 1.00 0.00 C ATOM 245 CD1 TYR A 16 -9.262 4.314 2.575 1.00 0.00 C ATOM 246 CD2 TYR A 16 -8.480 2.138 2.026 1.00 0.00 C ATOM 247 CE1 TYR A 16 -9.215 4.676 1.248 1.00 0.00 C ATOM 248 CE2 TYR A 16 -8.428 2.497 0.691 1.00 0.00 C ATOM 249 CZ TYR A 16 -8.800 3.767 0.309 1.00 0.00 C ATOM 250 OH TYR A 16 -8.736 4.138 -1.020 1.00 0.00 O ATOM 0 H TYR A 16 -6.971 2.930 6.653 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.664 4.656 5.031 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.398 1.735 4.603 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.034 2.361 4.659 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.595 5.035 3.307 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.196 1.138 2.319 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.504 5.672 0.947 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.097 1.784 -0.049 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.587 3.344 -1.575 1.00 0.00 H new ATOM 351 N LYS A 23 -8.439 1.913 10.591 1.00 0.00 N ATOM 352 CA LYS A 23 -7.290 1.117 10.872 1.00 0.00 C ATOM 353 C LYS A 23 -6.277 1.361 9.762 1.00 0.00 C ATOM 354 O LYS A 23 -6.643 1.818 8.654 1.00 0.00 O ATOM 355 CB LYS A 23 -7.618 -0.400 10.961 1.00 0.00 C ATOM 356 CG LYS A 23 -8.099 -1.046 9.656 1.00 0.00 C ATOM 357 CD LYS A 23 -9.553 -0.727 9.308 1.00 0.00 C ATOM 358 CE LYS A 23 -10.518 -1.502 10.184 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.932 -1.200 9.859 1.00 0.00 N ATOM 0 HA LYS A 23 -6.896 1.405 11.846 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.727 -0.928 11.301 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.384 -0.545 11.722 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.458 -0.713 8.839 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.982 -2.127 9.732 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.730 0.342 9.427 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.738 -0.966 8.261 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.339 -2.570 10.063 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.328 -1.264 11.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.557 -1.751 10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.111 -0.185 9.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.122 -1.451 8.868 1.00 0.00 H new ATOM 373 N ILE A 24 -5.036 1.143 10.059 1.00 0.00 N ATOM 374 CA ILE A 24 -4.007 1.242 9.068 1.00 0.00 C ATOM 375 C ILE A 24 -3.458 -0.168 8.849 1.00 0.00 C ATOM 376 O ILE A 24 -3.187 -0.891 9.816 1.00 0.00 O ATOM 377 CB ILE A 24 -2.857 2.262 9.447 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.356 3.735 9.520 1.00 0.00 C ATOM 379 CG2 ILE A 24 -1.717 2.182 8.448 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.290 4.072 10.670 1.00 0.00 C ATOM 0 H ILE A 24 -4.706 0.892 10.991 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.434 1.646 8.150 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.512 1.971 10.439 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.486 4.388 9.583 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.865 3.971 8.585 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.938 2.891 8.728 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.305 1.173 8.446 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.088 2.425 7.452 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.569 5.124 10.616 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.186 3.455 10.604 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.786 3.879 11.617 1.00 0.00 H new ATOM 392 N TYR A 25 -3.303 -0.554 7.614 1.00 0.00 N ATOM 393 CA TYR A 25 -2.933 -1.918 7.259 1.00 0.00 C ATOM 394 C TYR A 25 -1.491 -1.950 6.775 1.00 0.00 C ATOM 395 O TYR A 25 -0.911 -0.906 6.499 1.00 0.00 O ATOM 396 CB TYR A 25 -3.789 -2.428 6.094 1.00 0.00 C ATOM 397 CG TYR A 25 -5.275 -2.120 6.137 1.00 0.00 C ATOM 398 CD1 TYR A 25 -6.195 -2.975 6.737 1.00 0.00 C ATOM 399 CD2 TYR A 25 -5.758 -0.981 5.516 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.545 -2.682 6.717 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.092 -0.693 5.488 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.986 -1.538 6.083 1.00 0.00 C ATOM 403 OH TYR A 25 -9.332 -1.239 6.041 1.00 0.00 O ATOM 0 H TYR A 25 -3.428 0.064 6.812 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.077 -2.536 8.145 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.385 -2.013 5.171 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.670 -3.510 6.036 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.850 -3.876 7.223 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.063 -0.304 5.042 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.251 -3.345 7.195 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.441 0.203 4.996 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.465 -0.398 5.557 1.00 0.00 H new ATOM 413 N GLU A 26 -0.937 -3.139 6.677 1.00 0.00 N ATOM 414 CA GLU A 26 0.396 -3.381 6.126 1.00 0.00 C ATOM 415 C GLU A 26 0.115 -4.022 4.752 1.00 0.00 C ATOM 416 O GLU A 26 -0.502 -5.093 4.685 1.00 0.00 O ATOM 417 CB GLU A 26 1.124 -4.452 6.979 1.00 0.00 C ATOM 418 CG GLU A 26 1.343 -4.139 8.465 1.00 0.00 C ATOM 419 CD GLU A 26 2.592 -3.352 8.782 1.00 0.00 C ATOM 420 OE1 GLU A 26 3.601 -3.450 8.056 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.580 -2.606 9.785 1.00 0.00 O ATOM 0 H GLU A 26 -1.406 -3.991 6.984 1.00 0.00 H new ATOM 0 HA GLU A 26 0.998 -2.473 6.091 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.557 -5.381 6.910 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.098 -4.639 6.527 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.480 -3.584 8.833 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.376 -5.079 9.016 1.00 0.00 H new ATOM 428 N ALA A 27 0.496 -3.381 3.681 1.00 0.00 N ATOM 429 CA ALA A 27 0.148 -3.874 2.354 1.00 0.00 C ATOM 430 C ALA A 27 1.346 -3.876 1.432 1.00 0.00 C ATOM 431 O ALA A 27 2.355 -3.308 1.754 1.00 0.00 O ATOM 432 CB ALA A 27 -0.952 -3.006 1.763 1.00 0.00 C ATOM 0 H ALA A 27 1.044 -2.521 3.688 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.201 -4.902 2.454 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.212 -3.374 0.771 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.831 -3.044 2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.602 -1.976 1.688 1.00 0.00 H new ATOM 438 N SER A 28 1.222 -4.522 0.299 1.00 0.00 N ATOM 439 CA SER A 28 2.273 -4.515 -0.709 1.00 0.00 C ATOM 440 C SER A 28 1.729 -3.939 -2.019 1.00 0.00 C ATOM 441 O SER A 28 0.565 -4.209 -2.377 1.00 0.00 O ATOM 442 CB SER A 28 2.808 -5.928 -0.935 1.00 0.00 C ATOM 443 OG SER A 28 3.316 -6.494 0.268 1.00 0.00 O ATOM 0 H SER A 28 0.398 -5.067 0.043 1.00 0.00 H new ATOM 0 HA SER A 28 3.094 -3.890 -0.357 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.012 -6.561 -1.328 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.596 -5.903 -1.687 1.00 0.00 H new ATOM 0 HG SER A 28 3.649 -7.398 0.089 1.00 0.00 H new ATOM 449 N ILE A 29 2.544 -3.135 -2.702 1.00 0.00 N ATOM 450 CA ILE A 29 2.153 -2.489 -3.957 1.00 0.00 C ATOM 451 C ILE A 29 2.241 -3.475 -5.142 1.00 0.00 C ATOM 452 O ILE A 29 3.277 -4.116 -5.356 1.00 0.00 O ATOM 453 CB ILE A 29 3.071 -1.276 -4.272 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.200 -0.317 -3.065 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.566 -0.519 -5.502 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.899 0.286 -2.596 1.00 0.00 C ATOM 0 H ILE A 29 3.493 -2.913 -2.402 1.00 0.00 H new ATOM 0 HA ILE A 29 1.124 -2.153 -3.829 1.00 0.00 H new ATOM 0 HB ILE A 29 4.064 -1.672 -4.484 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.654 -0.859 -2.235 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.883 0.489 -3.331 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.224 0.326 -5.704 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.559 -1.187 -6.363 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.555 -0.156 -5.316 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.088 0.944 -1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.451 0.860 -3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.217 -0.509 -2.294 1.00 0.00 H new ATOM 468 N LYS A 30 1.160 -3.563 -5.895 1.00 0.00 N ATOM 469 CA LYS A 30 1.041 -4.427 -7.074 1.00 0.00 C ATOM 470 C LYS A 30 1.252 -3.655 -8.366 1.00 0.00 C ATOM 471 O LYS A 30 2.136 -3.976 -9.157 1.00 0.00 O ATOM 472 CB LYS A 30 -0.351 -5.052 -7.103 1.00 0.00 C ATOM 473 CG LYS A 30 -0.582 -6.128 -6.075 1.00 0.00 C ATOM 474 CD LYS A 30 -0.019 -7.464 -6.526 1.00 0.00 C ATOM 475 CE LYS A 30 -0.810 -8.031 -7.702 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.340 -9.376 -8.090 1.00 0.00 N ATOM 0 H LYS A 30 0.314 -3.025 -5.706 1.00 0.00 H new ATOM 0 HA LYS A 30 1.813 -5.193 -7.001 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.090 -4.265 -6.957 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.525 -5.472 -8.094 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.118 -5.837 -5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.651 -6.228 -5.887 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.026 -7.343 -6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.042 -8.170 -5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.867 -8.079 -7.438 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.724 -7.357 -8.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.904 -9.723 -8.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.661 -9.327 -8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.446 -10.026 -7.285 1.00 0.00 H new ATOM 490 N SER A 31 0.429 -2.663 -8.584 1.00 0.00 N ATOM 491 CA SER A 31 0.472 -1.892 -9.784 1.00 0.00 C ATOM 492 C SER A 31 -0.103 -0.528 -9.467 1.00 0.00 C ATOM 493 O SER A 31 -0.680 -0.341 -8.383 1.00 0.00 O ATOM 494 CB SER A 31 -0.371 -2.600 -10.874 1.00 0.00 C ATOM 495 OG SER A 31 -0.191 -2.014 -12.157 1.00 0.00 O ATOM 0 H SER A 31 -0.293 -2.371 -7.925 1.00 0.00 H new ATOM 0 HA SER A 31 1.492 -1.789 -10.155 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.096 -3.654 -10.916 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.425 -2.556 -10.601 1.00 0.00 H new ATOM 0 HG SER A 31 -0.739 -2.491 -12.814 1.00 0.00 H new ATOM 501 N THR A 32 0.068 0.405 -10.361 1.00 0.00 N ATOM 502 CA THR A 32 -0.472 1.713 -10.197 1.00 0.00 C ATOM 503 C THR A 32 -1.144 2.088 -11.487 1.00 0.00 C ATOM 504 O THR A 32 -0.622 1.795 -12.566 1.00 0.00 O ATOM 505 CB THR A 32 0.615 2.739 -9.930 1.00 0.00 C ATOM 506 OG1 THR A 32 1.661 2.151 -9.142 1.00 0.00 O ATOM 507 CG2 THR A 32 0.032 3.882 -9.162 1.00 0.00 C ATOM 0 H THR A 32 0.590 0.272 -11.227 1.00 0.00 H new ATOM 0 HA THR A 32 -1.159 1.705 -9.351 1.00 0.00 H new ATOM 0 HB THR A 32 1.020 3.083 -10.882 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.573 2.444 -8.211 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.808 4.623 -8.967 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.769 4.340 -9.743 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.368 3.518 -8.216 1.00 0.00 H new ATOM 515 N GLU A 33 -2.262 2.712 -11.385 1.00 0.00 N ATOM 516 CA GLU A 33 -3.029 3.130 -12.525 1.00 0.00 C ATOM 517 C GLU A 33 -3.656 4.455 -12.262 1.00 0.00 C ATOM 518 O GLU A 33 -3.845 4.849 -11.127 1.00 0.00 O ATOM 519 CB GLU A 33 -4.105 2.116 -12.896 1.00 0.00 C ATOM 520 CG GLU A 33 -3.560 0.848 -13.520 1.00 0.00 C ATOM 521 CD GLU A 33 -4.609 -0.198 -13.782 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.496 0.030 -14.638 1.00 0.00 O ATOM 523 OE2 GLU A 33 -4.533 -1.284 -13.194 1.00 0.00 O ATOM 0 H GLU A 33 -2.687 2.956 -10.491 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.342 3.207 -13.368 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.670 1.856 -12.001 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.805 2.580 -13.591 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.068 1.099 -14.459 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.798 0.429 -12.863 1.00 0.00 H new ATOM 530 N ILE A 34 -3.955 5.143 -13.294 1.00 0.00 N ATOM 531 CA ILE A 34 -4.561 6.427 -13.183 1.00 0.00 C ATOM 532 C ILE A 34 -5.987 6.286 -13.638 1.00 0.00 C ATOM 533 O ILE A 34 -6.253 5.880 -14.780 1.00 0.00 O ATOM 534 CB ILE A 34 -3.825 7.533 -14.020 1.00 0.00 C ATOM 535 CG1 ILE A 34 -2.391 7.817 -13.509 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.625 8.835 -14.039 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.395 6.682 -13.645 1.00 0.00 C ATOM 0 H ILE A 34 -3.788 4.836 -14.252 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.499 6.757 -12.146 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.746 7.139 -15.033 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.001 8.681 -14.046 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.451 8.096 -12.457 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.090 9.582 -14.626 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.603 8.655 -14.485 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.753 9.198 -13.019 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.428 6.998 -13.254 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.749 5.818 -13.082 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.291 6.413 -14.696 1.00 0.00 H new ATOM 549 N ASP A 35 -6.878 6.582 -12.767 1.00 0.00 N ATOM 550 CA ASP A 35 -8.294 6.432 -13.010 1.00 0.00 C ATOM 551 C ASP A 35 -8.987 7.650 -12.469 1.00 0.00 C ATOM 552 O ASP A 35 -8.662 8.101 -11.379 1.00 0.00 O ATOM 553 CB ASP A 35 -8.818 5.157 -12.326 1.00 0.00 C ATOM 554 CG ASP A 35 -10.286 4.878 -12.594 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.618 4.367 -13.676 1.00 0.00 O ATOM 556 OD2 ASP A 35 -11.131 5.131 -11.714 1.00 0.00 O ATOM 0 H ASP A 35 -6.656 6.944 -11.840 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.490 6.337 -14.078 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.228 4.305 -12.665 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.665 5.243 -11.250 1.00 0.00 H new ATOM 561 N ASP A 36 -9.863 8.233 -13.279 1.00 0.00 N ATOM 562 CA ASP A 36 -10.633 9.458 -12.939 1.00 0.00 C ATOM 563 C ASP A 36 -9.667 10.663 -12.789 1.00 0.00 C ATOM 564 O ASP A 36 -9.991 11.701 -12.208 1.00 0.00 O ATOM 565 CB ASP A 36 -11.473 9.223 -11.646 1.00 0.00 C ATOM 566 CG ASP A 36 -12.504 10.302 -11.353 1.00 0.00 C ATOM 567 OD1 ASP A 36 -13.592 10.268 -11.949 1.00 0.00 O ATOM 568 OD2 ASP A 36 -12.267 11.181 -10.494 1.00 0.00 O ATOM 0 H ASP A 36 -10.073 7.874 -14.210 1.00 0.00 H new ATOM 0 HA ASP A 36 -11.330 9.687 -13.745 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.985 8.264 -11.731 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.794 9.148 -10.797 1.00 0.00 H new ATOM 573 N GLY A 37 -8.501 10.534 -13.402 1.00 0.00 N ATOM 574 CA GLY A 37 -7.500 11.583 -13.369 1.00 0.00 C ATOM 575 C GLY A 37 -6.597 11.517 -12.148 1.00 0.00 C ATOM 576 O GLY A 37 -5.675 12.328 -11.999 1.00 0.00 O ATOM 0 H GLY A 37 -8.225 9.707 -13.931 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.888 11.519 -14.269 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.999 12.552 -13.391 1.00 0.00 H new ATOM 580 N GLU A 38 -6.850 10.574 -11.279 1.00 0.00 N ATOM 581 CA GLU A 38 -6.072 10.417 -10.084 1.00 0.00 C ATOM 582 C GLU A 38 -5.340 9.093 -10.061 1.00 0.00 C ATOM 583 O GLU A 38 -5.704 8.162 -10.787 1.00 0.00 O ATOM 584 CB GLU A 38 -6.925 10.672 -8.854 1.00 0.00 C ATOM 585 CG GLU A 38 -8.295 10.036 -8.881 1.00 0.00 C ATOM 586 CD GLU A 38 -9.123 10.471 -7.717 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.001 11.632 -7.280 1.00 0.00 O ATOM 588 OE2 GLU A 38 -9.921 9.676 -7.202 1.00 0.00 O ATOM 0 H GLU A 38 -7.603 9.894 -11.382 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.287 11.173 -10.074 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.389 10.307 -7.978 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.044 11.748 -8.730 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.802 10.301 -9.809 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.194 8.951 -8.872 1.00 0.00 H new ATOM 595 N VAL A 39 -4.303 9.010 -9.261 1.00 0.00 N ATOM 596 CA VAL A 39 -3.450 7.848 -9.289 1.00 0.00 C ATOM 597 C VAL A 39 -3.798 6.896 -8.183 1.00 0.00 C ATOM 598 O VAL A 39 -3.669 7.214 -6.992 1.00 0.00 O ATOM 599 CB VAL A 39 -1.944 8.198 -9.222 1.00 0.00 C ATOM 600 CG1 VAL A 39 -1.100 7.015 -9.672 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.619 9.442 -10.030 1.00 0.00 C ATOM 0 H VAL A 39 -4.032 9.727 -8.588 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.630 7.370 -10.252 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.700 8.418 -8.183 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.044 7.280 -9.618 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.294 6.162 -9.022 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.357 6.755 -10.699 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.552 9.655 -9.958 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.886 9.278 -11.074 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.185 10.288 -9.639 1.00 0.00 H new ATOM 611 N LEU A 40 -4.225 5.740 -8.580 1.00 0.00 N ATOM 612 CA LEU A 40 -4.626 4.719 -7.682 1.00 0.00 C ATOM 613 C LEU A 40 -3.654 3.564 -7.765 1.00 0.00 C ATOM 614 O LEU A 40 -3.191 3.201 -8.838 1.00 0.00 O ATOM 615 CB LEU A 40 -6.035 4.241 -8.023 1.00 0.00 C ATOM 616 CG LEU A 40 -7.125 5.313 -8.049 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.460 4.701 -8.423 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.214 6.016 -6.706 1.00 0.00 C ATOM 0 H LEU A 40 -4.304 5.479 -9.563 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.629 5.116 -6.667 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.006 3.759 -9.000 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.322 3.478 -7.299 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.863 6.054 -8.805 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.225 5.477 -8.437 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.387 4.245 -9.410 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.729 3.940 -7.691 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.995 6.775 -6.744 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.452 5.289 -5.930 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.259 6.489 -6.479 1.00 0.00 H new ATOM 630 N TYR A 41 -3.353 3.016 -6.653 1.00 0.00 N ATOM 631 CA TYR A 41 -2.468 1.909 -6.544 1.00 0.00 C ATOM 632 C TYR A 41 -3.264 0.688 -6.204 1.00 0.00 C ATOM 633 O TYR A 41 -4.364 0.790 -5.656 1.00 0.00 O ATOM 634 CB TYR A 41 -1.448 2.137 -5.413 1.00 0.00 C ATOM 635 CG TYR A 41 -0.402 3.199 -5.660 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.720 4.549 -5.668 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.920 2.842 -5.874 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.237 5.496 -5.886 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.891 3.796 -6.087 1.00 0.00 C ATOM 640 CZ TYR A 41 1.542 5.125 -6.095 1.00 0.00 C ATOM 641 OH TYR A 41 2.505 6.093 -6.296 1.00 0.00 O ATOM 0 H TYR A 41 -3.725 3.332 -5.757 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.941 1.790 -7.491 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.994 2.399 -4.507 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.938 1.194 -5.216 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.742 4.855 -5.499 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.194 1.797 -5.874 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.033 6.542 -5.894 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.918 3.502 -6.246 1.00 0.00 H new ATOM 0 HH TYR A 41 3.377 5.665 -6.428 1.00 0.00 H new ATOM 651 N LEU A 42 -2.712 -0.433 -6.513 1.00 0.00 N ATOM 652 CA LEU A 42 -3.267 -1.702 -6.144 1.00 0.00 C ATOM 653 C LEU A 42 -2.426 -2.244 -5.074 1.00 0.00 C ATOM 654 O LEU A 42 -1.228 -2.477 -5.274 1.00 0.00 O ATOM 655 CB LEU A 42 -3.267 -2.679 -7.308 1.00 0.00 C ATOM 656 CG LEU A 42 -4.484 -2.677 -8.192 1.00 0.00 C ATOM 657 CD1 LEU A 42 -4.265 -3.618 -9.355 1.00 0.00 C ATOM 658 CD2 LEU A 42 -5.692 -3.121 -7.387 1.00 0.00 C ATOM 0 H LEU A 42 -1.842 -0.502 -7.041 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.301 -1.565 -5.829 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.396 -2.469 -7.928 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.139 -3.685 -6.908 1.00 0.00 H new ATOM 0 HG LEU A 42 -4.658 -1.671 -8.575 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.147 -3.616 -9.995 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.399 -3.291 -9.930 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.091 -4.626 -8.979 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.575 -3.120 -8.026 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.523 -4.127 -7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.846 -2.435 -6.554 1.00 0.00 H new ATOM 670 N VAL A 43 -2.993 -2.376 -3.931 1.00 0.00 N ATOM 671 CA VAL A 43 -2.272 -2.837 -2.803 1.00 0.00 C ATOM 672 C VAL A 43 -3.037 -3.971 -2.162 1.00 0.00 C ATOM 673 O VAL A 43 -4.262 -3.966 -2.137 1.00 0.00 O ATOM 674 CB VAL A 43 -2.039 -1.674 -1.766 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.395 -0.482 -2.435 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.334 -1.251 -1.081 1.00 0.00 C ATOM 0 H VAL A 43 -3.975 -2.166 -3.751 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.293 -3.190 -3.126 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.367 -2.060 -0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.243 0.309 -1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.433 -0.776 -2.855 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.043 -0.118 -3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.126 -0.447 -0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.044 -0.901 -1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.758 -2.102 -0.548 1.00 0.00 H new ATOM 686 N HIS A 44 -2.350 -4.947 -1.681 1.00 0.00 N ATOM 687 CA HIS A 44 -3.024 -5.997 -0.968 1.00 0.00 C ATOM 688 C HIS A 44 -2.544 -6.037 0.423 1.00 0.00 C ATOM 689 O HIS A 44 -1.333 -6.075 0.674 1.00 0.00 O ATOM 690 CB HIS A 44 -2.980 -7.397 -1.645 1.00 0.00 C ATOM 691 CG HIS A 44 -1.623 -7.975 -1.952 1.00 0.00 C ATOM 692 ND1 HIS A 44 -0.651 -8.495 -1.147 1.00 0.00 N flip ATOM 693 CD2 HIS A 44 -1.177 -8.132 -3.233 1.00 0.00 C flip ATOM 694 CE1 HIS A 44 0.349 -8.948 -1.964 1.00 0.00 C flip ATOM 695 NE2 HIS A 44 0.013 -8.723 -3.216 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.338 -5.049 -1.761 1.00 0.00 H new ATOM 0 HA HIS A 44 -4.084 -5.744 -0.986 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.508 -8.100 -1.000 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.540 -7.338 -2.578 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -0.667 -8.538 -0.128 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.708 -7.824 -4.121 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.266 -9.415 -1.634 1.00 0.00 H new ATOM 704 N TYR A 45 -3.478 -5.959 1.311 1.00 0.00 N ATOM 705 CA TYR A 45 -3.228 -5.948 2.724 1.00 0.00 C ATOM 706 C TYR A 45 -2.805 -7.347 3.093 1.00 0.00 C ATOM 707 O TYR A 45 -3.607 -8.253 3.047 1.00 0.00 O ATOM 708 CB TYR A 45 -4.530 -5.545 3.437 1.00 0.00 C ATOM 709 CG TYR A 45 -5.205 -4.347 2.783 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.604 -3.107 2.795 1.00 0.00 C ATOM 711 CD2 TYR A 45 -6.429 -4.473 2.129 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.184 -2.023 2.184 1.00 0.00 C ATOM 713 CE2 TYR A 45 -7.024 -3.383 1.516 1.00 0.00 C ATOM 714 CZ TYR A 45 -6.391 -2.158 1.548 1.00 0.00 C ATOM 715 OH TYR A 45 -6.947 -1.066 0.920 1.00 0.00 O ATOM 0 H TYR A 45 -4.468 -5.899 1.072 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.451 -5.241 3.014 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.218 -6.391 3.436 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.313 -5.312 4.479 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.655 -2.985 3.296 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -6.921 -5.434 2.100 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.689 -1.063 2.204 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.976 -3.491 1.017 1.00 0.00 H new ATOM 0 HH TYR A 45 -7.924 -1.140 0.940 1.00 0.00 H new ATOM 864 N GLU A 54 -6.780 -3.913 -3.192 1.00 0.00 N ATOM 865 CA GLU A 54 -7.678 -2.789 -3.246 1.00 0.00 C ATOM 866 C GLU A 54 -6.967 -1.531 -3.734 1.00 0.00 C ATOM 867 O GLU A 54 -5.733 -1.469 -3.771 1.00 0.00 O ATOM 868 CB GLU A 54 -8.266 -2.628 -1.834 1.00 0.00 C ATOM 869 CG GLU A 54 -9.426 -1.669 -1.677 1.00 0.00 C ATOM 870 CD GLU A 54 -9.990 -1.711 -0.275 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.791 -2.623 0.032 1.00 0.00 O ATOM 872 OE2 GLU A 54 -9.664 -0.830 0.549 1.00 0.00 O ATOM 0 HA GLU A 54 -8.479 -2.957 -3.966 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.589 -3.610 -1.488 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.466 -2.303 -1.169 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.097 -0.656 -1.908 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.208 -1.921 -2.393 1.00 0.00 H new ATOM 879 N TRP A 55 -7.766 -0.552 -4.102 1.00 0.00 N ATOM 880 CA TRP A 55 -7.313 0.667 -4.718 1.00 0.00 C ATOM 881 C TRP A 55 -7.206 1.790 -3.710 1.00 0.00 C ATOM 882 O TRP A 55 -8.177 2.094 -2.983 1.00 0.00 O ATOM 883 CB TRP A 55 -8.282 1.054 -5.826 1.00 0.00 C ATOM 884 CG TRP A 55 -8.386 0.017 -6.904 1.00 0.00 C ATOM 885 CD1 TRP A 55 -9.196 -1.089 -6.918 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.634 -0.022 -8.114 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.996 -1.796 -8.074 1.00 0.00 N ATOM 888 CE2 TRP A 55 -8.044 -1.158 -8.827 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.657 0.804 -8.666 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.503 -1.492 -10.063 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -6.118 0.476 -9.886 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.541 -0.661 -10.578 1.00 0.00 C ATOM 0 H TRP A 55 -8.777 -0.588 -3.975 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.319 0.498 -5.132 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.269 1.222 -5.395 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.962 1.998 -6.267 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.888 -1.362 -6.135 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.477 -2.657 -8.333 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.328 1.689 -8.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.828 -2.372 -10.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.355 1.107 -10.317 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -6.102 -0.890 -11.538 1.00 0.00 H new ATOM 903 N VAL A 56 -6.047 2.397 -3.676 1.00 0.00 N ATOM 904 CA VAL A 56 -5.726 3.497 -2.772 1.00 0.00 C ATOM 905 C VAL A 56 -4.988 4.577 -3.554 1.00 0.00 C ATOM 906 O VAL A 56 -4.557 4.330 -4.648 1.00 0.00 O ATOM 907 CB VAL A 56 -4.794 3.020 -1.621 1.00 0.00 C ATOM 908 CG1 VAL A 56 -5.451 1.956 -0.796 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.479 2.502 -2.164 1.00 0.00 C ATOM 0 H VAL A 56 -5.273 2.141 -4.289 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.656 3.876 -2.349 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.598 3.884 -0.986 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -4.775 1.643 -0.000 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.369 2.349 -0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -5.688 1.100 -1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.848 2.176 -1.338 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.667 1.661 -2.831 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -2.975 3.296 -2.714 1.00 0.00 H new ATOM 919 N LYS A 57 -4.872 5.756 -3.012 1.00 0.00 N ATOM 920 CA LYS A 57 -4.065 6.798 -3.643 1.00 0.00 C ATOM 921 C LYS A 57 -2.730 6.875 -2.944 1.00 0.00 C ATOM 922 O LYS A 57 -2.583 6.341 -1.849 1.00 0.00 O ATOM 923 CB LYS A 57 -4.774 8.143 -3.572 1.00 0.00 C ATOM 924 CG LYS A 57 -6.050 8.160 -4.359 1.00 0.00 C ATOM 925 CD LYS A 57 -6.875 9.391 -4.082 1.00 0.00 C ATOM 926 CE LYS A 57 -8.245 9.236 -4.696 1.00 0.00 C ATOM 927 NZ LYS A 57 -9.095 10.427 -4.522 1.00 0.00 N ATOM 0 H LYS A 57 -5.319 6.033 -2.138 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.916 6.551 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.990 8.382 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.109 8.921 -3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.819 8.112 -5.423 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.634 7.272 -4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.964 9.546 -3.007 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.380 10.272 -4.492 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.138 9.026 -5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.741 8.374 -4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.096 10.153 -4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.918 10.846 -3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.872 11.124 -5.261 1.00 0.00 H new ATOM 941 N ALA A 58 -1.774 7.565 -3.549 1.00 0.00 N ATOM 942 CA ALA A 58 -0.430 7.699 -2.981 1.00 0.00 C ATOM 943 C ALA A 58 -0.468 8.415 -1.634 1.00 0.00 C ATOM 944 O ALA A 58 0.297 8.102 -0.715 1.00 0.00 O ATOM 945 CB ALA A 58 0.463 8.453 -3.940 1.00 0.00 C ATOM 0 H ALA A 58 -1.901 8.046 -4.440 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.029 6.698 -2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 58 1.460 8.548 -3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 58 0.525 7.910 -4.883 1.00 0.00 H new ATOM 0 HB3 ALA A 58 0.049 9.445 -4.119 1.00 0.00 H new ATOM 951 N ASP A 59 -1.405 9.341 -1.519 1.00 0.00 N ATOM 952 CA ASP A 59 -1.596 10.170 -0.321 1.00 0.00 C ATOM 953 C ASP A 59 -2.224 9.364 0.793 1.00 0.00 C ATOM 954 O ASP A 59 -2.196 9.763 1.964 1.00 0.00 O ATOM 955 CB ASP A 59 -2.542 11.339 -0.621 1.00 0.00 C ATOM 956 CG ASP A 59 -2.118 12.182 -1.780 1.00 0.00 C ATOM 957 OD1 ASP A 59 -2.492 11.864 -2.916 1.00 0.00 O ATOM 958 OD2 ASP A 59 -1.421 13.196 -1.577 1.00 0.00 O ATOM 0 H ASP A 59 -2.071 9.548 -2.264 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.613 10.535 -0.023 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.539 10.945 -0.817 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.617 11.969 0.265 1.00 0.00 H new ATOM 963 N ARG A 60 -2.773 8.223 0.433 1.00 0.00 N ATOM 964 CA ARG A 60 -3.524 7.399 1.361 1.00 0.00 C ATOM 965 C ARG A 60 -2.618 6.323 1.936 1.00 0.00 C ATOM 966 O ARG A 60 -3.030 5.493 2.761 1.00 0.00 O ATOM 967 CB ARG A 60 -4.710 6.756 0.621 1.00 0.00 C ATOM 968 CG ARG A 60 -5.847 6.344 1.525 1.00 0.00 C ATOM 969 CD ARG A 60 -6.437 7.570 2.195 1.00 0.00 C ATOM 970 NE ARG A 60 -7.570 7.270 3.049 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.396 8.200 3.536 1.00 0.00 C ATOM 972 NH1 ARG A 60 -8.136 9.494 3.333 1.00 0.00 N ATOM 973 NH2 ARG A 60 -9.462 7.846 4.242 1.00 0.00 N ATOM 0 H ARG A 60 -2.712 7.839 -0.510 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.902 8.013 2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -5.086 7.460 -0.122 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.355 5.880 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.615 5.828 0.948 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.489 5.642 2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.664 8.058 2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.747 8.280 1.428 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.746 6.295 3.291 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -7.307 9.771 2.807 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -8.766 10.205 3.704 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -9.654 6.859 4.415 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.089 8.560 4.611 1.00 0.00 H new ATOM 987 N ILE A 61 -1.394 6.358 1.511 1.00 0.00 N ATOM 988 CA ILE A 61 -0.423 5.400 1.894 1.00 0.00 C ATOM 989 C ILE A 61 0.629 6.072 2.768 1.00 0.00 C ATOM 990 O ILE A 61 0.864 7.287 2.655 1.00 0.00 O ATOM 991 CB ILE A 61 0.258 4.804 0.616 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.783 4.165 -0.301 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.321 3.790 0.966 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.202 3.551 -1.556 1.00 0.00 C ATOM 0 H ILE A 61 -1.041 7.072 0.874 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.903 4.597 2.453 1.00 0.00 H new ATOM 0 HB ILE A 61 0.739 5.631 0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.318 3.394 0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.516 4.921 -0.584 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.768 3.401 0.051 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.091 4.265 1.573 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.872 2.970 1.527 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.004 3.118 -2.154 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.308 4.321 -2.135 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.509 2.771 -1.284 1.00 0.00 H new ATOM 1006 N ILE A 62 1.215 5.317 3.649 1.00 0.00 N ATOM 1007 CA ILE A 62 2.336 5.771 4.395 1.00 0.00 C ATOM 1008 C ILE A 62 3.504 5.016 3.818 1.00 0.00 C ATOM 1009 O ILE A 62 3.645 3.793 4.037 1.00 0.00 O ATOM 1010 CB ILE A 62 2.306 5.440 5.926 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.029 5.900 6.665 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.544 6.024 6.604 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.220 5.077 6.408 1.00 0.00 C ATOM 0 H ILE A 62 0.922 4.365 3.867 1.00 0.00 H new ATOM 0 HA ILE A 62 2.370 6.858 4.322 1.00 0.00 H new ATOM 0 HB ILE A 62 2.302 4.352 5.993 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.231 5.894 7.736 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.823 6.933 6.386 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.519 5.792 7.669 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.440 5.592 6.159 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.557 7.106 6.469 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.052 5.491 6.978 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.460 5.102 5.345 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.046 4.046 6.717 1.00 0.00 H new ATOM 1025 N TRP A 63 4.282 5.694 3.043 1.00 0.00 N ATOM 1026 CA TRP A 63 5.425 5.098 2.419 1.00 0.00 C ATOM 1027 C TRP A 63 6.545 4.925 3.426 1.00 0.00 C ATOM 1028 O TRP A 63 6.587 5.645 4.424 1.00 0.00 O ATOM 1029 CB TRP A 63 5.865 5.919 1.201 1.00 0.00 C ATOM 1030 CG TRP A 63 4.838 5.899 0.113 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.795 6.765 -0.057 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.746 4.942 -0.945 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.054 6.398 -1.148 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.622 5.282 -1.717 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.510 3.830 -1.313 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.239 4.545 -2.836 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.132 3.100 -2.420 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.007 3.458 -3.170 1.00 0.00 C ATOM 0 H TRP A 63 4.147 6.680 2.821 1.00 0.00 H new ATOM 0 HA TRP A 63 5.155 4.106 2.057 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.051 6.949 1.506 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.807 5.525 0.819 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.586 7.614 0.576 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.217 6.874 -1.484 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.381 3.548 -0.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.371 4.819 -3.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.714 2.238 -2.713 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.737 2.865 -4.032 1.00 0.00 H new ATOM 1049 N PRO A 64 7.407 3.919 3.249 1.00 0.00 N ATOM 1050 CA PRO A 64 8.524 3.683 4.139 1.00 0.00 C ATOM 1051 C PRO A 64 9.664 4.660 3.865 1.00 0.00 C ATOM 1052 O PRO A 64 9.547 5.516 2.984 1.00 0.00 O ATOM 1053 CB PRO A 64 8.959 2.240 3.819 1.00 0.00 C ATOM 1054 CG PRO A 64 7.902 1.714 2.919 1.00 0.00 C ATOM 1055 CD PRO A 64 7.366 2.901 2.199 1.00 0.00 C ATOM 0 HA PRO A 64 8.255 3.822 5.186 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.936 2.220 3.336 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.040 1.641 4.726 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.309 0.982 2.221 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.118 1.212 3.486 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.980 3.172 1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.355 2.734 1.828 1.00 0.00 H new