USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 448 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 Set 1.1: A 46 THR OG1 : rot 165:sc= 0.263 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0.00409 USER MOD Set 2.1: A 37 ASN :FLIP amide:sc= -0.994 F(o=-6.3!,f=-3.3) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= -2.33 F(o=-6.3!,f=-3.3) USER MOD Set 3.1: A 30 ASN :FLIP amide:sc= -6.34! C(o=-14!,f=-6.3!) USER MOD Set 3.2: A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 16 SER OG : rot 130:sc= -0.416 USER MOD Set 4.2: A 28 MET CE :methyl -120:sc= -0.12 (180deg=-2.62!) USER MOD Single : A 8 LYS NZ :NH3+ -130:sc= -0.976 (180deg=-2.82!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.395 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.782 USER MOD Single : A 13 GLN : amide:sc= -0.416 X(o=-0.42,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 156:sc= -0.135 (180deg=-0.854) USER MOD Single : A 19 HIS : no HD1:sc= -0.247 K(o=-0.25,f=-2.2!) USER MOD Single : A 22 LYS NZ :NH3+ 135:sc= -0.0481 (180deg=-0.527) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= -0.023 (180deg=-0.023) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= -0.103 (180deg=-0.649) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -148:sc= -1.82 (180deg=-3.87!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl 154:sc= -0.289 (180deg=-1.86) USER MOD Single : A 55 LYS NZ :NH3+ -151:sc= -0.259 (180deg=-1.41!) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -5.582 3.640 -4.386 1.00 0.00 N ATOM 105 CA LYS A 8 -6.041 2.282 -4.113 1.00 0.00 C ATOM 106 C LYS A 8 -6.135 2.039 -2.612 1.00 0.00 C ATOM 107 O LYS A 8 -5.292 2.507 -1.845 1.00 0.00 O ATOM 108 CB LYS A 8 -5.070 1.266 -4.725 1.00 0.00 C ATOM 109 CG LYS A 8 -5.694 -0.145 -4.707 1.00 0.00 C ATOM 110 CD LYS A 8 -6.514 -0.384 -5.992 1.00 0.00 C ATOM 111 CE LYS A 8 -5.588 -0.530 -7.220 1.00 0.00 C ATOM 112 NZ LYS A 8 -5.477 0.785 -7.915 1.00 0.00 N ATOM 0 HA LYS A 8 -7.029 2.161 -4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.830 1.552 -5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.134 1.265 -4.167 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.909 -0.896 -4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.335 -0.255 -3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.119 -1.283 -5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.203 0.446 -6.148 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.602 -0.873 -6.907 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.985 -1.282 -7.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.660 0.657 -8.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.174 1.447 -7.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.520 1.168 -7.782 1.00 0.00 H new ATOM 126 N THR A 9 -7.160 1.298 -2.197 1.00 0.00 N ATOM 127 CA THR A 9 -7.346 0.993 -0.782 1.00 0.00 C ATOM 128 C THR A 9 -8.129 -0.304 -0.602 1.00 0.00 C ATOM 129 O THR A 9 -9.327 -0.358 -0.882 1.00 0.00 O ATOM 130 CB THR A 9 -8.093 2.140 -0.098 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.482 3.375 -0.445 1.00 0.00 O ATOM 132 CG2 THR A 9 -8.044 1.952 1.419 1.00 0.00 C ATOM 0 H THR A 9 -7.868 0.901 -2.815 1.00 0.00 H new ATOM 0 HA THR A 9 -6.363 0.871 -0.327 1.00 0.00 H new ATOM 0 HB THR A 9 -9.132 2.144 -0.427 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.960 4.111 -0.009 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.577 2.770 1.904 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.514 1.005 1.684 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.006 1.947 1.752 1.00 0.00 H new ATOM 140 N TYR A 10 -7.450 -1.343 -0.111 1.00 0.00 N ATOM 141 CA TYR A 10 -8.096 -2.637 0.131 1.00 0.00 C ATOM 142 C TYR A 10 -8.362 -2.802 1.626 1.00 0.00 C ATOM 143 O TYR A 10 -7.440 -2.736 2.439 1.00 0.00 O ATOM 144 CB TYR A 10 -7.207 -3.792 -0.354 1.00 0.00 C ATOM 145 CG TYR A 10 -6.811 -3.611 -1.811 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.790 -3.423 -2.800 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.454 -3.649 -2.178 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.414 -3.270 -4.139 1.00 0.00 C ATOM 149 CE2 TYR A 10 -5.083 -3.498 -3.519 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.063 -3.307 -4.499 1.00 0.00 C ATOM 151 OH TYR A 10 -5.695 -3.160 -5.820 1.00 0.00 O ATOM 0 H TYR A 10 -6.458 -1.315 0.126 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.035 -2.662 -0.422 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.311 -3.848 0.264 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.737 -4.737 -0.234 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.835 -3.396 -2.527 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.696 -3.795 -1.423 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.169 -3.123 -4.897 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.040 -3.529 -3.797 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.719 -3.209 -5.895 1.00 0.00 H new ATOM 161 N ASP A 11 -9.627 -2.998 1.984 1.00 0.00 N ATOM 162 CA ASP A 11 -10.002 -3.154 3.384 1.00 0.00 C ATOM 163 C ASP A 11 -9.637 -4.540 3.906 1.00 0.00 C ATOM 164 O ASP A 11 -10.382 -5.500 3.720 1.00 0.00 O ATOM 165 CB ASP A 11 -11.504 -2.930 3.544 1.00 0.00 C ATOM 166 CG ASP A 11 -11.834 -1.452 3.364 1.00 0.00 C ATOM 167 OD1 ASP A 11 -11.728 -0.973 2.246 1.00 0.00 O ATOM 168 OD2 ASP A 11 -12.186 -0.820 4.346 1.00 0.00 O ATOM 0 H ASP A 11 -10.406 -3.052 1.328 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.451 -2.414 3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.049 -3.524 2.810 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.827 -3.266 4.529 1.00 0.00 H new ATOM 173 N LEU A 12 -8.489 -4.629 4.575 1.00 0.00 N ATOM 174 CA LEU A 12 -8.029 -5.897 5.138 1.00 0.00 C ATOM 175 C LEU A 12 -8.942 -6.316 6.293 1.00 0.00 C ATOM 176 O LEU A 12 -9.696 -5.503 6.829 1.00 0.00 O ATOM 177 CB LEU A 12 -6.566 -5.741 5.630 1.00 0.00 C ATOM 178 CG LEU A 12 -5.577 -6.521 4.729 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.786 -6.160 3.244 1.00 0.00 C ATOM 180 CD2 LEU A 12 -4.129 -6.191 5.151 1.00 0.00 C ATOM 0 H LEU A 12 -7.862 -3.841 4.740 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.065 -6.672 4.372 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.295 -4.685 5.640 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.486 -6.100 6.656 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.761 -7.589 4.850 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.080 -6.720 2.631 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.804 -6.413 2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.622 -5.092 3.103 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.432 -6.739 4.518 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.953 -5.121 5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.978 -6.480 6.191 1.00 0.00 H new ATOM 192 N GLN A 13 -8.864 -7.589 6.669 1.00 0.00 N ATOM 193 CA GLN A 13 -9.682 -8.105 7.758 1.00 0.00 C ATOM 194 C GLN A 13 -9.088 -7.710 9.106 1.00 0.00 C ATOM 195 O GLN A 13 -9.771 -7.740 10.130 1.00 0.00 O ATOM 196 CB GLN A 13 -9.775 -9.631 7.667 1.00 0.00 C ATOM 197 CG GLN A 13 -8.373 -10.234 7.769 1.00 0.00 C ATOM 198 CD GLN A 13 -8.432 -11.736 7.511 1.00 0.00 C ATOM 199 OE1 GLN A 13 -7.519 -12.299 6.907 1.00 0.00 O ATOM 200 NE2 GLN A 13 -9.458 -12.421 7.936 1.00 0.00 N ATOM 0 H GLN A 13 -8.247 -8.277 6.238 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.680 -7.676 7.672 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.407 -10.016 8.467 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.240 -9.922 6.725 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.710 -9.758 7.046 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.957 -10.042 8.758 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.213 -11.952 8.436 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -9.505 -13.426 7.768 1.00 0.00 H new ATOM 209 N ASP A 14 -7.811 -7.339 9.097 1.00 0.00 N ATOM 210 CA ASP A 14 -7.129 -6.938 10.324 1.00 0.00 C ATOM 211 C ASP A 14 -7.400 -5.468 10.628 1.00 0.00 C ATOM 212 O ASP A 14 -6.692 -4.847 11.422 1.00 0.00 O ATOM 213 CB ASP A 14 -5.623 -7.159 10.180 1.00 0.00 C ATOM 214 CG ASP A 14 -4.929 -6.904 11.514 1.00 0.00 C ATOM 215 OD1 ASP A 14 -5.196 -7.640 12.448 1.00 0.00 O ATOM 216 OD2 ASP A 14 -4.140 -5.975 11.581 1.00 0.00 O ATOM 0 H ASP A 14 -7.230 -7.308 8.259 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.509 -7.546 11.145 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.427 -8.178 9.847 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.220 -6.492 9.418 1.00 0.00 H new ATOM 221 N GLY A 15 -8.427 -4.917 9.990 1.00 0.00 N ATOM 222 CA GLY A 15 -8.781 -3.518 10.199 1.00 0.00 C ATOM 223 C GLY A 15 -7.800 -2.599 9.479 1.00 0.00 C ATOM 224 O GLY A 15 -8.034 -1.396 9.359 1.00 0.00 O ATOM 0 H GLY A 15 -9.025 -5.413 9.329 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.792 -3.335 9.835 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.781 -3.293 11.266 1.00 0.00 H new ATOM 228 N SER A 16 -6.701 -3.174 9.002 1.00 0.00 N ATOM 229 CA SER A 16 -5.690 -2.399 8.294 1.00 0.00 C ATOM 230 C SER A 16 -6.166 -2.058 6.886 1.00 0.00 C ATOM 231 O SER A 16 -7.277 -2.412 6.493 1.00 0.00 O ATOM 232 CB SER A 16 -4.385 -3.191 8.215 1.00 0.00 C ATOM 233 OG SER A 16 -3.334 -2.322 7.815 1.00 0.00 O ATOM 0 H SER A 16 -6.489 -4.168 9.092 1.00 0.00 H new ATOM 0 HA SER A 16 -5.519 -1.473 8.842 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.156 -3.636 9.184 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.486 -4.011 7.504 1.00 0.00 H new ATOM 0 HG SER A 16 -2.576 -2.422 8.428 1.00 0.00 H new ATOM 239 N LYS A 17 -5.316 -1.366 6.130 1.00 0.00 N ATOM 240 CA LYS A 17 -5.657 -0.979 4.762 1.00 0.00 C ATOM 241 C LYS A 17 -4.393 -0.854 3.920 1.00 0.00 C ATOM 242 O LYS A 17 -3.476 -0.112 4.270 1.00 0.00 O ATOM 243 CB LYS A 17 -6.394 0.363 4.762 1.00 0.00 C ATOM 244 CG LYS A 17 -7.783 0.191 5.381 1.00 0.00 C ATOM 245 CD LYS A 17 -8.601 1.465 5.162 1.00 0.00 C ATOM 246 CE LYS A 17 -9.950 1.334 5.870 1.00 0.00 C ATOM 247 NZ LYS A 17 -9.725 1.107 7.326 1.00 0.00 N ATOM 0 H LYS A 17 -4.392 -1.063 6.438 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.302 -1.748 4.337 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.824 1.102 5.325 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.484 0.739 3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.291 -0.662 4.930 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.694 -0.018 6.447 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.059 2.329 5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.753 1.633 4.096 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.542 2.237 5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.517 0.506 5.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.563 1.415 7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.558 0.095 7.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.897 1.653 7.639 1.00 0.00 H new ATOM 261 N VAL A 18 -4.349 -1.579 2.805 1.00 0.00 N ATOM 262 CA VAL A 18 -3.183 -1.528 1.924 1.00 0.00 C ATOM 263 C VAL A 18 -3.302 -0.334 0.973 1.00 0.00 C ATOM 264 O VAL A 18 -4.401 0.134 0.684 1.00 0.00 O ATOM 265 CB VAL A 18 -3.045 -2.833 1.094 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.564 -3.168 0.872 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.717 -4.010 1.810 1.00 0.00 C ATOM 0 H VAL A 18 -5.095 -2.200 2.492 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.296 -1.420 2.548 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.535 -2.670 0.134 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.482 -4.085 0.289 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.083 -2.351 0.334 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.074 -3.306 1.836 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.607 -4.912 1.209 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.247 -4.161 2.782 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.776 -3.794 1.950 1.00 0.00 H new ATOM 277 N HIS A 19 -2.163 0.139 0.483 1.00 0.00 N ATOM 278 CA HIS A 19 -2.127 1.265 -0.450 1.00 0.00 C ATOM 279 C HIS A 19 -1.021 1.019 -1.476 1.00 0.00 C ATOM 280 O HIS A 19 0.152 0.913 -1.121 1.00 0.00 O ATOM 281 CB HIS A 19 -1.894 2.576 0.345 1.00 0.00 C ATOM 282 CG HIS A 19 -1.017 3.542 -0.416 1.00 0.00 C ATOM 283 ND1 HIS A 19 -1.532 4.458 -1.318 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.342 3.738 -0.413 1.00 0.00 C ATOM 285 CE1 HIS A 19 -0.497 5.158 -1.818 1.00 0.00 C ATOM 286 NE2 HIS A 19 0.668 4.759 -1.300 1.00 0.00 N ATOM 0 H HIS A 19 -1.245 -0.240 0.716 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.073 1.360 -0.984 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.853 3.047 0.560 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.432 2.343 1.304 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.050 3.184 0.186 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.596 5.947 -2.549 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.597 5.124 -1.510 1.00 0.00 H new ATOM 295 N VAL A 20 -1.405 0.905 -2.746 1.00 0.00 N ATOM 296 CA VAL A 20 -0.433 0.645 -3.811 1.00 0.00 C ATOM 297 C VAL A 20 -0.030 1.943 -4.514 1.00 0.00 C ATOM 298 O VAL A 20 -0.801 2.902 -4.567 1.00 0.00 O ATOM 299 CB VAL A 20 -1.017 -0.385 -4.812 1.00 0.00 C ATOM 300 CG1 VAL A 20 -2.034 -1.267 -4.087 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.720 0.317 -5.985 1.00 0.00 C ATOM 0 H VAL A 20 -2.371 0.987 -3.063 1.00 0.00 H new ATOM 0 HA VAL A 20 0.471 0.224 -3.371 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.196 -0.984 -5.205 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.449 -1.994 -4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.542 -1.791 -3.267 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.837 -0.646 -3.690 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.119 -0.431 -6.670 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.535 0.933 -5.605 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.005 0.948 -6.513 1.00 0.00 H new ATOM 311 N PHE A 21 1.191 1.962 -5.045 1.00 0.00 N ATOM 312 CA PHE A 21 1.713 3.138 -5.739 1.00 0.00 C ATOM 313 C PHE A 21 1.461 3.042 -7.240 1.00 0.00 C ATOM 314 O PHE A 21 0.800 2.116 -7.713 1.00 0.00 O ATOM 315 CB PHE A 21 3.215 3.251 -5.483 1.00 0.00 C ATOM 316 CG PHE A 21 3.463 3.290 -3.996 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.566 2.095 -3.275 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.585 4.518 -3.335 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.790 2.127 -1.894 1.00 0.00 C ATOM 320 CE2 PHE A 21 3.810 4.551 -1.955 1.00 0.00 C ATOM 321 CZ PHE A 21 3.912 3.356 -1.234 1.00 0.00 C ATOM 0 H PHE A 21 1.839 1.175 -5.008 1.00 0.00 H new ATOM 0 HA PHE A 21 1.200 4.021 -5.358 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.737 2.404 -5.929 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.609 4.152 -5.953 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.473 1.147 -3.785 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.505 5.440 -3.891 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.869 1.205 -1.338 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.905 5.499 -1.446 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.085 3.382 -0.168 1.00 0.00 H new ATOM 331 N LYS A 22 1.996 4.005 -7.983 1.00 0.00 N ATOM 332 CA LYS A 22 1.830 4.023 -9.432 1.00 0.00 C ATOM 333 C LYS A 22 2.635 2.899 -10.074 1.00 0.00 C ATOM 334 O LYS A 22 2.356 2.488 -11.201 1.00 0.00 O ATOM 335 CB LYS A 22 2.291 5.370 -9.994 1.00 0.00 C ATOM 336 CG LYS A 22 1.924 5.457 -11.477 1.00 0.00 C ATOM 337 CD LYS A 22 2.292 6.843 -12.012 1.00 0.00 C ATOM 338 CE LYS A 22 1.960 6.920 -13.503 1.00 0.00 C ATOM 339 NZ LYS A 22 0.493 6.737 -13.696 1.00 0.00 N ATOM 0 H LYS A 22 2.545 4.779 -7.609 1.00 0.00 H new ATOM 0 HA LYS A 22 0.774 3.877 -9.662 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.821 6.185 -9.444 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.368 5.479 -9.868 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.451 4.686 -12.039 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.858 5.275 -11.610 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.745 7.612 -11.467 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.353 7.035 -11.855 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.273 7.883 -13.907 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.508 6.152 -14.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.140 7.446 -14.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.308 5.784 -14.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.006 6.853 -12.785 1.00 0.00 H new ATOM 353 N ASP A 23 3.630 2.402 -9.347 1.00 0.00 N ATOM 354 CA ASP A 23 4.468 1.322 -9.854 1.00 0.00 C ATOM 355 C ASP A 23 3.734 -0.008 -9.741 1.00 0.00 C ATOM 356 O ASP A 23 4.255 -1.055 -10.125 1.00 0.00 O ATOM 357 CB ASP A 23 5.775 1.256 -9.063 1.00 0.00 C ATOM 358 CG ASP A 23 6.528 2.576 -9.189 1.00 0.00 C ATOM 359 OD1 ASP A 23 7.266 2.724 -10.150 1.00 0.00 O ATOM 360 OD2 ASP A 23 6.356 3.419 -8.324 1.00 0.00 O ATOM 0 H ASP A 23 3.875 2.727 -8.412 1.00 0.00 H new ATOM 0 HA ASP A 23 4.693 1.518 -10.902 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.565 1.046 -8.014 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.393 0.438 -9.434 1.00 0.00 H new ATOM 365 N GLY A 24 2.513 0.043 -9.214 1.00 0.00 N ATOM 366 CA GLY A 24 1.703 -1.160 -9.056 1.00 0.00 C ATOM 367 C GLY A 24 2.052 -1.893 -7.766 1.00 0.00 C ATOM 368 O GLY A 24 1.308 -2.768 -7.321 1.00 0.00 O ATOM 0 H GLY A 24 2.065 0.901 -8.891 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.646 -0.892 -9.051 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.860 -1.822 -9.908 1.00 0.00 H new ATOM 372 N LYS A 25 3.183 -1.535 -7.162 1.00 0.00 N ATOM 373 CA LYS A 25 3.595 -2.175 -5.918 1.00 0.00 C ATOM 374 C LYS A 25 2.604 -1.828 -4.815 1.00 0.00 C ATOM 375 O LYS A 25 2.059 -0.727 -4.788 1.00 0.00 O ATOM 376 CB LYS A 25 4.998 -1.691 -5.533 1.00 0.00 C ATOM 377 CG LYS A 25 6.044 -2.382 -6.412 1.00 0.00 C ATOM 378 CD LYS A 25 7.444 -2.019 -5.914 1.00 0.00 C ATOM 379 CE LYS A 25 8.487 -2.514 -6.918 1.00 0.00 C ATOM 380 NZ LYS A 25 9.830 -1.991 -6.539 1.00 0.00 N ATOM 0 H LYS A 25 3.820 -0.817 -7.507 1.00 0.00 H new ATOM 0 HA LYS A 25 3.615 -3.256 -6.053 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.065 -0.610 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.192 -1.908 -4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.904 -3.463 -6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.924 -2.074 -7.451 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.528 -0.940 -5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.622 -2.469 -4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.501 -3.604 -6.936 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.226 -2.182 -7.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.539 -2.328 -7.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.812 -0.951 -6.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.078 -2.329 -5.587 1.00 0.00 H new ATOM 394 N MET A 26 2.373 -2.774 -3.908 1.00 0.00 N ATOM 395 CA MET A 26 1.436 -2.561 -2.813 1.00 0.00 C ATOM 396 C MET A 26 2.090 -1.744 -1.695 1.00 0.00 C ATOM 397 O MET A 26 3.201 -1.239 -1.845 1.00 0.00 O ATOM 398 CB MET A 26 0.944 -3.933 -2.280 1.00 0.00 C ATOM 399 CG MET A 26 -0.551 -4.113 -2.569 1.00 0.00 C ATOM 400 SD MET A 26 -1.009 -5.850 -2.339 1.00 0.00 S ATOM 401 CE MET A 26 -0.940 -6.345 -4.080 1.00 0.00 C ATOM 0 H MET A 26 2.820 -3.691 -3.911 1.00 0.00 H new ATOM 0 HA MET A 26 0.579 -1.996 -3.179 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.511 -4.737 -2.749 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.124 -3.999 -1.207 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.139 -3.480 -1.904 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.775 -3.799 -3.589 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.193 -7.401 -4.168 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.651 -5.752 -4.655 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.066 -6.180 -4.466 1.00 0.00 H new ATOM 411 N GLY A 27 1.385 -1.619 -0.574 1.00 0.00 N ATOM 412 CA GLY A 27 1.906 -0.863 0.562 1.00 0.00 C ATOM 413 C GLY A 27 1.124 -1.181 1.830 1.00 0.00 C ATOM 414 O GLY A 27 -0.088 -0.987 1.887 1.00 0.00 O ATOM 0 H GLY A 27 0.461 -2.026 -0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.959 -1.101 0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.847 0.205 0.351 1.00 0.00 H new ATOM 418 N MET A 28 1.826 -1.682 2.842 1.00 0.00 N ATOM 419 CA MET A 28 1.189 -2.039 4.107 1.00 0.00 C ATOM 420 C MET A 28 1.137 -0.838 5.047 1.00 0.00 C ATOM 421 O MET A 28 2.028 -0.648 5.876 1.00 0.00 O ATOM 422 CB MET A 28 1.977 -3.176 4.765 1.00 0.00 C ATOM 423 CG MET A 28 1.128 -3.847 5.845 1.00 0.00 C ATOM 424 SD MET A 28 -0.294 -4.701 5.101 1.00 0.00 S ATOM 425 CE MET A 28 -1.405 -4.586 6.523 1.00 0.00 C ATOM 0 H MET A 28 2.832 -1.850 2.812 1.00 0.00 H new ATOM 0 HA MET A 28 0.167 -2.361 3.907 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.269 -3.909 4.013 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.896 -2.786 5.204 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.736 -4.559 6.403 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.778 -3.100 6.557 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.685 -5.588 6.848 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.900 -4.067 7.338 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.301 -4.033 6.241 1.00 0.00 H new ATOM 435 N GLU A 29 0.082 -0.032 4.920 1.00 0.00 N ATOM 436 CA GLU A 29 -0.091 1.150 5.767 1.00 0.00 C ATOM 437 C GLU A 29 -1.203 0.915 6.784 1.00 0.00 C ATOM 438 O GLU A 29 -2.385 0.944 6.442 1.00 0.00 O ATOM 439 CB GLU A 29 -0.442 2.362 4.899 1.00 0.00 C ATOM 440 CG GLU A 29 0.470 2.391 3.673 1.00 0.00 C ATOM 441 CD GLU A 29 0.255 3.683 2.894 1.00 0.00 C ATOM 442 OE1 GLU A 29 -0.866 4.164 2.881 1.00 0.00 O ATOM 443 OE2 GLU A 29 1.214 4.173 2.320 1.00 0.00 O ATOM 0 H GLU A 29 -0.665 -0.175 4.240 1.00 0.00 H new ATOM 0 HA GLU A 29 0.842 1.339 6.298 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.485 2.310 4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.326 3.281 5.474 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.512 2.313 3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.262 1.533 3.034 1.00 0.00 H new ATOM 450 N ASN A 30 -0.818 0.679 8.034 1.00 0.00 N ATOM 451 CA ASN A 30 -1.797 0.438 9.089 1.00 0.00 C ATOM 452 C ASN A 30 -2.620 1.695 9.355 1.00 0.00 C ATOM 453 O ASN A 30 -2.420 2.726 8.714 1.00 0.00 O ATOM 454 CB ASN A 30 -1.089 -0.003 10.373 1.00 0.00 C ATOM 455 CG ASN A 30 -0.297 1.158 10.960 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.055 2.207 10.225 1.00 0.00 O flip ATOM 457 ND2 ASN A 30 0.111 1.108 12.121 1.00 0.00 N flip ATOM 0 H ASN A 30 0.155 0.649 8.340 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.469 -0.355 8.761 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.822 -0.357 11.098 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.421 -0.838 10.161 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.080 0.286 12.694 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.640 1.889 12.510 1.00 0.00 H new ATOM 464 N LYS A 31 -3.553 1.599 10.297 1.00 0.00 N ATOM 465 CA LYS A 31 -4.412 2.732 10.636 1.00 0.00 C ATOM 466 C LYS A 31 -3.697 3.701 11.571 1.00 0.00 C ATOM 467 O LYS A 31 -4.181 4.804 11.822 1.00 0.00 O ATOM 468 CB LYS A 31 -5.699 2.227 11.305 1.00 0.00 C ATOM 469 CG LYS A 31 -5.366 1.375 12.558 1.00 0.00 C ATOM 470 CD LYS A 31 -5.481 2.222 13.836 1.00 0.00 C ATOM 471 CE LYS A 31 -5.294 1.321 15.059 1.00 0.00 C ATOM 472 NZ LYS A 31 -6.423 0.353 15.142 1.00 0.00 N ATOM 0 H LYS A 31 -3.734 0.753 10.838 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.659 3.260 9.715 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.323 3.074 11.590 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.274 1.631 10.596 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.045 0.525 12.617 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.357 0.972 12.472 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.728 3.010 13.832 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.454 2.711 13.876 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.347 0.786 14.988 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.252 1.925 15.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.524 0.021 16.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.303 0.819 14.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.231 -0.458 14.520 1.00 0.00 H new ATOM 486 N PHE A 32 -2.549 3.281 12.094 1.00 0.00 N ATOM 487 CA PHE A 32 -1.786 4.124 13.012 1.00 0.00 C ATOM 488 C PHE A 32 -0.972 5.164 12.238 1.00 0.00 C ATOM 489 O PHE A 32 -0.107 5.834 12.802 1.00 0.00 O ATOM 490 CB PHE A 32 -0.854 3.243 13.869 1.00 0.00 C ATOM 491 CG PHE A 32 -0.649 3.866 15.234 1.00 0.00 C ATOM 492 CD1 PHE A 32 -1.528 3.554 16.280 1.00 0.00 C ATOM 493 CD2 PHE A 32 0.414 4.749 15.452 1.00 0.00 C ATOM 494 CE1 PHE A 32 -1.341 4.127 17.543 1.00 0.00 C ATOM 495 CE2 PHE A 32 0.601 5.320 16.716 1.00 0.00 C ATOM 496 CZ PHE A 32 -0.276 5.011 17.761 1.00 0.00 C ATOM 0 H PHE A 32 -2.129 2.372 11.901 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.480 4.653 13.665 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.283 2.247 13.977 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.107 3.124 13.368 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.349 2.872 16.112 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.090 4.990 14.645 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.018 3.888 18.350 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.423 6.000 16.885 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.132 5.454 18.736 1.00 0.00 H new ATOM 506 N GLY A 33 -1.262 5.293 10.948 1.00 0.00 N ATOM 507 CA GLY A 33 -0.556 6.253 10.105 1.00 0.00 C ATOM 508 C GLY A 33 0.889 5.822 9.874 1.00 0.00 C ATOM 509 O GLY A 33 1.661 6.528 9.226 1.00 0.00 O ATOM 0 H GLY A 33 -1.977 4.749 10.465 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.068 6.347 9.147 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.575 7.237 10.574 1.00 0.00 H new ATOM 513 N LYS A 34 1.246 4.654 10.405 1.00 0.00 N ATOM 514 CA LYS A 34 2.603 4.122 10.254 1.00 0.00 C ATOM 515 C LYS A 34 2.630 3.033 9.185 1.00 0.00 C ATOM 516 O LYS A 34 1.612 2.740 8.559 1.00 0.00 O ATOM 517 CB LYS A 34 3.088 3.536 11.584 1.00 0.00 C ATOM 518 CG LYS A 34 3.045 4.608 12.684 1.00 0.00 C ATOM 519 CD LYS A 34 4.281 5.512 12.595 1.00 0.00 C ATOM 520 CE LYS A 34 4.325 6.431 13.818 1.00 0.00 C ATOM 521 NZ LYS A 34 5.498 7.345 13.712 1.00 0.00 N ATOM 0 H LYS A 34 0.617 4.057 10.943 1.00 0.00 H new ATOM 0 HA LYS A 34 3.261 4.937 9.953 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.462 2.690 11.866 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.104 3.158 11.474 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.140 5.207 12.582 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.004 4.132 13.664 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.186 4.906 12.548 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.247 6.105 11.681 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.404 7.010 13.884 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.394 5.838 14.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.528 7.969 14.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.373 6.784 13.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.413 7.920 12.850 1.00 0.00 H new ATOM 535 N SER A 35 3.805 2.436 8.982 1.00 0.00 N ATOM 536 CA SER A 35 3.972 1.374 7.988 1.00 0.00 C ATOM 537 C SER A 35 4.369 0.067 8.668 1.00 0.00 C ATOM 538 O SER A 35 5.401 -0.006 9.335 1.00 0.00 O ATOM 539 CB SER A 35 5.050 1.773 6.980 1.00 0.00 C ATOM 540 OG SER A 35 4.858 3.129 6.600 1.00 0.00 O ATOM 0 H SER A 35 4.656 2.670 9.493 1.00 0.00 H new ATOM 0 HA SER A 35 3.024 1.229 7.470 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.040 1.643 7.418 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.001 1.127 6.103 1.00 0.00 H new ATOM 0 HG SER A 35 5.549 3.389 5.955 1.00 0.00 H new ATOM 546 N MET A 36 3.544 -0.963 8.494 1.00 0.00 N ATOM 547 CA MET A 36 3.816 -2.269 9.097 1.00 0.00 C ATOM 548 C MET A 36 4.621 -3.140 8.136 1.00 0.00 C ATOM 549 O MET A 36 4.144 -3.495 7.057 1.00 0.00 O ATOM 550 CB MET A 36 2.499 -2.966 9.446 1.00 0.00 C ATOM 551 CG MET A 36 1.884 -2.309 10.683 1.00 0.00 C ATOM 552 SD MET A 36 2.867 -2.730 12.143 1.00 0.00 S ATOM 553 CE MET A 36 1.952 -1.723 13.334 1.00 0.00 C ATOM 0 H MET A 36 2.686 -0.921 7.944 1.00 0.00 H new ATOM 0 HA MET A 36 4.397 -2.119 10.007 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.808 -2.902 8.606 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.675 -4.025 9.634 1.00 0.00 H new ATOM 0 HG2 MET A 36 1.850 -1.227 10.554 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.856 -2.647 10.814 1.00 0.00 H new ATOM 0 HE1 MET A 36 2.397 -1.835 14.323 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.994 -0.676 13.033 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.913 -2.050 13.365 1.00 0.00 H new ATOM 563 N ASN A 37 5.842 -3.476 8.533 1.00 0.00 N ATOM 564 CA ASN A 37 6.708 -4.302 7.698 1.00 0.00 C ATOM 565 C ASN A 37 6.136 -5.708 7.544 1.00 0.00 C ATOM 566 O ASN A 37 6.409 -6.591 8.355 1.00 0.00 O ATOM 567 CB ASN A 37 8.106 -4.383 8.316 1.00 0.00 C ATOM 568 CG ASN A 37 8.985 -5.328 7.502 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.537 -5.813 6.375 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 10.108 -5.634 7.903 1.00 0.00 N flip ATOM 0 H ASN A 37 6.254 -3.192 9.422 1.00 0.00 H new ATOM 0 HA ASN A 37 6.770 -3.842 6.712 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.556 -3.391 8.347 1.00 0.00 H new ATOM 0 HB3 ASN A 37 8.037 -4.734 9.346 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.456 -5.254 8.783 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.690 -6.267 7.355 1.00 0.00 H new ATOM 577 N MET A 38 5.348 -5.909 6.488 1.00 0.00 N ATOM 578 CA MET A 38 4.747 -7.216 6.218 1.00 0.00 C ATOM 579 C MET A 38 5.581 -7.971 5.167 1.00 0.00 C ATOM 580 O MET A 38 5.683 -7.514 4.027 1.00 0.00 O ATOM 581 CB MET A 38 3.318 -7.028 5.696 1.00 0.00 C ATOM 582 CG MET A 38 2.757 -8.384 5.271 1.00 0.00 C ATOM 583 SD MET A 38 0.972 -8.278 4.993 1.00 0.00 S ATOM 584 CE MET A 38 0.416 -8.646 6.673 1.00 0.00 C ATOM 0 H MET A 38 5.111 -5.187 5.808 1.00 0.00 H new ATOM 0 HA MET A 38 4.725 -7.794 7.142 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.690 -6.588 6.470 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.314 -6.338 4.852 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.253 -8.719 4.360 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.967 -9.127 6.040 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.673 -8.628 6.708 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.772 -9.634 6.966 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.814 -7.899 7.360 1.00 0.00 H new ATOM 594 N PRO A 39 6.175 -9.103 5.496 1.00 0.00 N ATOM 595 CA PRO A 39 6.991 -9.878 4.514 1.00 0.00 C ATOM 596 C PRO A 39 6.295 -10.004 3.159 1.00 0.00 C ATOM 597 O PRO A 39 5.069 -9.929 3.070 1.00 0.00 O ATOM 598 CB PRO A 39 7.151 -11.252 5.181 1.00 0.00 C ATOM 599 CG PRO A 39 7.078 -10.976 6.649 1.00 0.00 C ATOM 600 CD PRO A 39 6.149 -9.766 6.816 1.00 0.00 C ATOM 0 HA PRO A 39 7.942 -9.392 4.296 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.364 -11.938 4.868 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.101 -11.714 4.912 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.691 -11.841 7.188 1.00 0.00 H new ATOM 0 HG3 PRO A 39 8.068 -10.765 7.054 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.139 -10.074 7.087 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.501 -9.099 7.603 1.00 0.00 H new ATOM 608 N GLU A 40 7.085 -10.201 2.109 1.00 0.00 N ATOM 609 CA GLU A 40 6.535 -10.343 0.766 1.00 0.00 C ATOM 610 C GLU A 40 6.002 -11.756 0.558 1.00 0.00 C ATOM 611 O GLU A 40 6.714 -12.634 0.070 1.00 0.00 O ATOM 612 CB GLU A 40 7.621 -10.050 -0.270 1.00 0.00 C ATOM 613 CG GLU A 40 7.047 -10.233 -1.675 1.00 0.00 C ATOM 614 CD GLU A 40 8.029 -9.698 -2.713 1.00 0.00 C ATOM 615 OE1 GLU A 40 9.166 -10.139 -2.706 1.00 0.00 O ATOM 616 OE2 GLU A 40 7.628 -8.854 -3.499 1.00 0.00 O ATOM 0 H GLU A 40 8.102 -10.266 2.161 1.00 0.00 H new ATOM 0 HA GLU A 40 5.715 -9.634 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.991 -9.032 -0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.469 -10.718 -0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.848 -11.288 -1.861 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.095 -9.709 -1.759 1.00 0.00 H new ATOM 623 N GLY A 41 4.743 -11.971 0.931 1.00 0.00 N ATOM 624 CA GLY A 41 4.121 -13.285 0.779 1.00 0.00 C ATOM 625 C GLY A 41 3.022 -13.501 1.816 1.00 0.00 C ATOM 626 O GLY A 41 2.263 -14.468 1.734 1.00 0.00 O ATOM 0 H GLY A 41 4.137 -11.259 1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.702 -13.378 -0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.878 -14.062 0.881 1.00 0.00 H new ATOM 630 N LYS A 42 2.938 -12.600 2.791 1.00 0.00 N ATOM 631 CA LYS A 42 1.922 -12.713 3.832 1.00 0.00 C ATOM 632 C LYS A 42 0.552 -12.355 3.261 1.00 0.00 C ATOM 633 O LYS A 42 0.050 -11.246 3.441 1.00 0.00 O ATOM 634 CB LYS A 42 2.285 -11.793 5.017 1.00 0.00 C ATOM 635 CG LYS A 42 3.108 -12.564 6.073 1.00 0.00 C ATOM 636 CD LYS A 42 2.169 -13.231 7.085 1.00 0.00 C ATOM 637 CE LYS A 42 2.921 -14.328 7.844 1.00 0.00 C ATOM 638 NZ LYS A 42 2.004 -14.973 8.823 1.00 0.00 N ATOM 0 H LYS A 42 3.554 -11.792 2.882 1.00 0.00 H new ATOM 0 HA LYS A 42 1.883 -13.740 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.856 -10.937 4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.375 -11.401 5.472 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.725 -13.318 5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.785 -11.882 6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.787 -12.488 7.785 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.308 -13.657 6.570 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.305 -15.071 7.145 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.781 -13.903 8.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.515 -15.718 9.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.659 -14.260 9.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.197 -15.392 8.319 1.00 0.00 H new ATOM 652 N VAL A 43 -0.029 -13.321 2.565 1.00 0.00 N ATOM 653 CA VAL A 43 -1.339 -13.157 1.938 1.00 0.00 C ATOM 654 C VAL A 43 -2.280 -12.318 2.798 1.00 0.00 C ATOM 655 O VAL A 43 -2.469 -12.597 3.983 1.00 0.00 O ATOM 656 CB VAL A 43 -1.970 -14.534 1.714 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.158 -14.410 0.757 1.00 0.00 C ATOM 658 CG2 VAL A 43 -0.926 -15.488 1.121 1.00 0.00 C ATOM 0 H VAL A 43 0.390 -14.239 2.417 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.191 -12.640 0.990 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.319 -14.929 2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.604 -15.392 0.601 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.902 -13.738 1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.816 -14.011 -0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.377 -16.468 0.962 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.571 -15.093 0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.087 -15.582 1.810 1.00 0.00 H new ATOM 668 N MET A 44 -2.899 -11.307 2.182 1.00 0.00 N ATOM 669 CA MET A 44 -3.854 -10.449 2.880 1.00 0.00 C ATOM 670 C MET A 44 -5.234 -10.669 2.266 1.00 0.00 C ATOM 671 O MET A 44 -5.367 -10.720 1.044 1.00 0.00 O ATOM 672 CB MET A 44 -3.464 -8.973 2.740 1.00 0.00 C ATOM 673 CG MET A 44 -1.974 -8.771 3.028 1.00 0.00 C ATOM 674 SD MET A 44 -1.481 -7.102 2.504 1.00 0.00 S ATOM 675 CE MET A 44 -1.660 -7.330 0.716 1.00 0.00 C ATOM 0 H MET A 44 -2.754 -11.065 1.202 1.00 0.00 H new ATOM 0 HA MET A 44 -3.858 -10.702 3.940 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.694 -8.626 1.733 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.056 -8.370 3.428 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.776 -8.904 4.092 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.385 -9.520 2.498 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.926 -6.715 0.195 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.498 -8.378 0.465 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.664 -7.034 0.410 1.00 0.00 H new ATOM 685 N GLU A 45 -6.256 -10.825 3.108 1.00 0.00 N ATOM 686 CA GLU A 45 -7.617 -11.064 2.617 1.00 0.00 C ATOM 687 C GLU A 45 -8.539 -9.903 2.961 1.00 0.00 C ATOM 688 O GLU A 45 -8.701 -9.551 4.130 1.00 0.00 O ATOM 689 CB GLU A 45 -8.166 -12.345 3.246 1.00 0.00 C ATOM 690 CG GLU A 45 -9.428 -12.782 2.501 1.00 0.00 C ATOM 691 CD GLU A 45 -9.052 -13.433 1.173 1.00 0.00 C ATOM 692 OE1 GLU A 45 -8.482 -14.512 1.205 1.00 0.00 O ATOM 693 OE2 GLU A 45 -9.339 -12.843 0.145 1.00 0.00 O ATOM 0 H GLU A 45 -6.171 -10.791 4.124 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.576 -11.162 1.532 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.415 -13.134 3.204 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.393 -12.177 4.299 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.996 -13.484 3.112 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.072 -11.921 2.324 1.00 0.00 H new ATOM 700 N THR A 46 -9.151 -9.318 1.935 1.00 0.00 N ATOM 701 CA THR A 46 -10.065 -8.203 2.145 1.00 0.00 C ATOM 702 C THR A 46 -11.414 -8.701 2.654 1.00 0.00 C ATOM 703 O THR A 46 -11.676 -9.904 2.673 1.00 0.00 O ATOM 704 CB THR A 46 -10.263 -7.438 0.839 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.094 -8.194 -0.030 1.00 0.00 O ATOM 706 CG2 THR A 46 -8.904 -7.206 0.184 1.00 0.00 C ATOM 0 H THR A 46 -9.032 -9.595 0.961 1.00 0.00 H new ATOM 0 HA THR A 46 -9.631 -7.540 2.893 1.00 0.00 H new ATOM 0 HB THR A 46 -10.737 -6.477 1.041 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.418 -7.619 -0.754 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.039 -6.660 -0.750 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.271 -6.626 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.431 -8.166 -0.022 1.00 0.00 H new ATOM 714 N ARG A 47 -12.267 -7.768 3.066 1.00 0.00 N ATOM 715 CA ARG A 47 -13.587 -8.124 3.572 1.00 0.00 C ATOM 716 C ARG A 47 -14.436 -8.736 2.463 1.00 0.00 C ATOM 717 O ARG A 47 -15.195 -9.677 2.697 1.00 0.00 O ATOM 718 CB ARG A 47 -14.286 -6.881 4.126 1.00 0.00 C ATOM 719 CG ARG A 47 -13.506 -6.352 5.332 1.00 0.00 C ATOM 720 CD ARG A 47 -14.176 -5.082 5.856 1.00 0.00 C ATOM 721 NE ARG A 47 -13.385 -4.501 6.935 1.00 0.00 N ATOM 722 CZ ARG A 47 -13.335 -5.072 8.135 1.00 0.00 C ATOM 723 NH1 ARG A 47 -14.004 -6.170 8.363 1.00 0.00 N ATOM 724 NH2 ARG A 47 -12.619 -4.533 9.083 1.00 0.00 N ATOM 0 H ARG A 47 -12.069 -6.767 3.060 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.466 -8.857 4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.350 -6.113 3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -15.307 -7.125 4.418 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.472 -7.108 6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.475 -6.141 5.048 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -14.286 -4.360 5.047 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -15.179 -5.313 6.215 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.861 -3.642 6.766 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -14.564 -6.589 7.621 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -13.966 -6.609 9.283 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -12.098 -3.674 8.903 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -12.580 -4.970 10.004 1.00 0.00 H new ATOM 738 N ASP A 48 -14.302 -8.197 1.256 1.00 0.00 N ATOM 739 CA ASP A 48 -15.062 -8.699 0.117 1.00 0.00 C ATOM 740 C ASP A 48 -14.553 -10.076 -0.297 1.00 0.00 C ATOM 741 O ASP A 48 -15.085 -10.694 -1.219 1.00 0.00 O ATOM 742 CB ASP A 48 -14.941 -7.731 -1.061 1.00 0.00 C ATOM 743 CG ASP A 48 -15.500 -6.367 -0.674 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.694 -6.174 -0.825 1.00 0.00 O ATOM 745 OD2 ASP A 48 -14.726 -5.535 -0.231 1.00 0.00 O ATOM 0 H ASP A 48 -13.679 -7.418 1.042 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.109 -8.782 0.409 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -13.896 -7.634 -1.357 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -15.482 -8.124 -1.922 1.00 0.00 H new ATOM 750 N GLY A 49 -13.520 -10.551 0.393 1.00 0.00 N ATOM 751 CA GLY A 49 -12.948 -11.856 0.090 1.00 0.00 C ATOM 752 C GLY A 49 -12.012 -11.778 -1.112 1.00 0.00 C ATOM 753 O GLY A 49 -12.006 -12.667 -1.964 1.00 0.00 O ATOM 0 H GLY A 49 -13.066 -10.055 1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.402 -12.228 0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.747 -12.569 -0.113 1.00 0.00 H new ATOM 757 N THR A 50 -11.218 -10.708 -1.173 1.00 0.00 N ATOM 758 CA THR A 50 -10.272 -10.519 -2.274 1.00 0.00 C ATOM 759 C THR A 50 -8.868 -10.919 -1.837 1.00 0.00 C ATOM 760 O THR A 50 -8.322 -10.362 -0.885 1.00 0.00 O ATOM 761 CB THR A 50 -10.273 -9.053 -2.716 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.612 -8.612 -2.890 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.514 -8.917 -4.035 1.00 0.00 C ATOM 0 H THR A 50 -11.211 -9.962 -0.477 1.00 0.00 H new ATOM 0 HA THR A 50 -10.578 -11.149 -3.109 1.00 0.00 H new ATOM 0 HB THR A 50 -9.787 -8.443 -1.954 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.613 -7.673 -3.171 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.515 -7.873 -4.349 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.486 -9.254 -3.900 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.999 -9.526 -4.798 1.00 0.00 H new ATOM 771 N LYS A 51 -8.294 -11.894 -2.531 1.00 0.00 N ATOM 772 CA LYS A 51 -6.956 -12.370 -2.201 1.00 0.00 C ATOM 773 C LYS A 51 -5.888 -11.455 -2.792 1.00 0.00 C ATOM 774 O LYS A 51 -5.668 -11.440 -4.003 1.00 0.00 O ATOM 775 CB LYS A 51 -6.769 -13.791 -2.739 1.00 0.00 C ATOM 776 CG LYS A 51 -5.337 -14.261 -2.473 1.00 0.00 C ATOM 777 CD LYS A 51 -5.255 -15.779 -2.662 1.00 0.00 C ATOM 778 CE LYS A 51 -3.790 -16.203 -2.779 1.00 0.00 C ATOM 779 NZ LYS A 51 -3.712 -17.683 -2.941 1.00 0.00 N ATOM 0 H LYS A 51 -8.731 -12.368 -3.321 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.849 -12.368 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.478 -14.467 -2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.977 -13.815 -3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.647 -13.761 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.037 -13.993 -1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.725 -16.286 -1.819 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.802 -16.074 -3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.324 -15.708 -3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.239 -15.894 -1.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.716 -17.972 -3.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.142 -18.146 -2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.224 -17.966 -3.801 1.00 0.00 H new ATOM 793 N ILE A 52 -5.214 -10.698 -1.923 1.00 0.00 N ATOM 794 CA ILE A 52 -4.150 -9.784 -2.352 1.00 0.00 C ATOM 795 C ILE A 52 -2.871 -10.081 -1.571 1.00 0.00 C ATOM 796 O ILE A 52 -2.872 -10.101 -0.340 1.00 0.00 O ATOM 797 CB ILE A 52 -4.578 -8.322 -2.131 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.394 -8.203 -0.847 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.449 -7.849 -3.289 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.564 -6.728 -0.478 1.00 0.00 C ATOM 0 H ILE A 52 -5.385 -10.699 -0.918 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.963 -9.932 -3.416 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.678 -7.711 -2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.370 -8.669 -0.981 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.895 -8.735 -0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.746 -6.814 -3.122 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.886 -7.919 -4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.339 -8.475 -3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.147 -6.647 0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.584 -6.276 -0.326 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.082 -6.209 -1.284 1.00 0.00 H new ATOM 812 N ILE A 53 -1.783 -10.323 -2.300 1.00 0.00 N ATOM 813 CA ILE A 53 -0.494 -10.636 -1.681 1.00 0.00 C ATOM 814 C ILE A 53 0.306 -9.368 -1.413 1.00 0.00 C ATOM 815 O ILE A 53 0.260 -8.414 -2.191 1.00 0.00 O ATOM 816 CB ILE A 53 0.315 -11.556 -2.610 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.630 -12.551 -3.288 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.375 -12.316 -1.805 1.00 0.00 C ATOM 819 CD1 ILE A 53 -1.487 -13.271 -2.243 1.00 0.00 C ATOM 0 H ILE A 53 -1.767 -10.309 -3.320 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.685 -11.136 -0.731 1.00 0.00 H new ATOM 0 HB ILE A 53 0.814 -10.952 -3.368 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -1.272 -12.027 -3.996 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.053 -13.279 -3.859 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.943 -12.965 -2.472 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.050 -11.605 -1.330 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.887 -12.920 -1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.153 -13.975 -2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -0.840 -13.811 -1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -2.078 -12.540 -1.691 1.00 0.00 H new ATOM 831 N MET A 54 1.059 -9.376 -0.322 1.00 0.00 N ATOM 832 CA MET A 54 1.887 -8.227 0.020 1.00 0.00 C ATOM 833 C MET A 54 3.028 -8.116 -0.987 1.00 0.00 C ATOM 834 O MET A 54 4.164 -8.500 -0.707 1.00 0.00 O ATOM 835 CB MET A 54 2.442 -8.371 1.441 1.00 0.00 C ATOM 836 CG MET A 54 3.152 -7.076 1.852 1.00 0.00 C ATOM 837 SD MET A 54 1.932 -5.780 2.201 1.00 0.00 S ATOM 838 CE MET A 54 2.743 -4.427 1.307 1.00 0.00 C ATOM 0 H MET A 54 1.114 -10.155 0.335 1.00 0.00 H new ATOM 0 HA MET A 54 1.281 -7.321 -0.017 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.633 -8.590 2.137 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.138 -9.209 1.487 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.768 -7.254 2.734 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.822 -6.751 1.056 1.00 0.00 H new ATOM 0 HE1 MET A 54 1.996 -3.697 0.997 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.472 -3.946 1.959 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.249 -4.824 0.427 1.00 0.00 H new ATOM 848 N LYS A 55 2.705 -7.598 -2.165 1.00 0.00 N ATOM 849 CA LYS A 55 3.688 -7.447 -3.232 1.00 0.00 C ATOM 850 C LYS A 55 4.679 -6.334 -2.913 1.00 0.00 C ATOM 851 O LYS A 55 5.881 -6.573 -2.788 1.00 0.00 O ATOM 852 CB LYS A 55 2.968 -7.118 -4.543 1.00 0.00 C ATOM 853 CG LYS A 55 3.932 -7.302 -5.718 1.00 0.00 C ATOM 854 CD LYS A 55 3.255 -6.876 -7.032 1.00 0.00 C ATOM 855 CE LYS A 55 2.374 -8.011 -7.568 1.00 0.00 C ATOM 856 NZ LYS A 55 3.198 -9.241 -7.750 1.00 0.00 N ATOM 0 H LYS A 55 1.768 -7.275 -2.407 1.00 0.00 H new ATOM 0 HA LYS A 55 4.238 -8.384 -3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.101 -7.767 -4.666 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.599 -6.093 -4.520 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.832 -6.709 -5.555 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.244 -8.344 -5.782 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.650 -5.985 -6.865 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.012 -6.614 -7.771 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.556 -8.208 -6.875 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.924 -7.719 -8.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.798 -9.816 -8.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.174 -8.973 -7.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.198 -9.793 -6.868 1.00 0.00 H new ATOM 870 N GLY A 56 4.165 -5.117 -2.802 1.00 0.00 N ATOM 871 CA GLY A 56 5.000 -3.959 -2.517 1.00 0.00 C ATOM 872 C GLY A 56 5.530 -3.985 -1.086 1.00 0.00 C ATOM 873 O GLY A 56 5.449 -2.985 -0.372 1.00 0.00 O ATOM 0 H GLY A 56 3.172 -4.906 -2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.837 -3.933 -3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.424 -3.047 -2.676 1.00 0.00 H new ATOM 877 N ASN A 57 6.076 -5.122 -0.670 1.00 0.00 N ATOM 878 CA ASN A 57 6.616 -5.238 0.679 1.00 0.00 C ATOM 879 C ASN A 57 7.615 -4.117 0.944 1.00 0.00 C ATOM 880 O ASN A 57 8.025 -3.890 2.083 1.00 0.00 O ATOM 881 CB ASN A 57 7.307 -6.591 0.859 1.00 0.00 C ATOM 882 CG ASN A 57 7.946 -6.667 2.241 1.00 0.00 C ATOM 883 OD1 ASN A 57 7.454 -5.954 3.217 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 8.920 -7.395 2.437 1.00 0.00 N flip ATOM 0 H ASN A 57 6.156 -5.965 -1.238 1.00 0.00 H new ATOM 0 HA ASN A 57 5.792 -5.160 1.388 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.584 -7.398 0.738 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.067 -6.726 0.089 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.303 -7.951 1.673 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.344 -7.441 3.364 1.00 0.00 H new ATOM 891 N GLU A 58 8.004 -3.420 -0.120 1.00 0.00 N ATOM 892 CA GLU A 58 8.957 -2.323 0.000 1.00 0.00 C ATOM 893 C GLU A 58 8.266 -1.065 0.516 1.00 0.00 C ATOM 894 O GLU A 58 8.369 0.004 -0.087 1.00 0.00 O ATOM 895 CB GLU A 58 9.592 -2.035 -1.363 1.00 0.00 C ATOM 896 CG GLU A 58 10.265 -3.303 -1.897 1.00 0.00 C ATOM 897 CD GLU A 58 11.591 -3.534 -1.176 1.00 0.00 C ATOM 898 OE1 GLU A 58 12.532 -2.813 -1.465 1.00 0.00 O ATOM 899 OE2 GLU A 58 11.644 -4.428 -0.347 1.00 0.00 O ATOM 0 H GLU A 58 7.676 -3.595 -1.070 1.00 0.00 H new ATOM 0 HA GLU A 58 9.731 -2.615 0.710 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.831 -1.693 -2.064 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.325 -1.234 -1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.609 -4.161 -1.753 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.436 -3.210 -2.969 1.00 0.00 H new ATOM 906 N ILE A 59 7.562 -1.199 1.634 1.00 0.00 N ATOM 907 CA ILE A 59 6.857 -0.068 2.224 1.00 0.00 C ATOM 908 C ILE A 59 7.779 1.141 2.338 1.00 0.00 C ATOM 909 O ILE A 59 7.328 2.257 2.600 1.00 0.00 O ATOM 910 CB ILE A 59 6.337 -0.446 3.609 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.482 -1.038 4.436 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.220 -1.480 3.471 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.030 -1.204 5.888 1.00 0.00 C ATOM 0 H ILE A 59 7.464 -2.075 2.148 1.00 0.00 H new ATOM 0 HA ILE A 59 6.019 0.191 1.577 1.00 0.00 H new ATOM 0 HB ILE A 59 5.948 0.442 4.107 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.781 -2.002 4.025 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.354 -0.386 4.388 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.849 -1.749 4.460 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.406 -1.060 2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.607 -2.370 2.974 1.00 0.00 H new ATOM 0 HD11 ILE A 59 7.845 -1.625 6.477 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.752 -0.232 6.296 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.170 -1.873 5.927 1.00 0.00 H new ATOM 925 N PHE A 60 9.072 0.911 2.144 1.00 0.00 N ATOM 926 CA PHE A 60 10.054 1.987 2.230 1.00 0.00 C ATOM 927 C PHE A 60 9.612 3.190 1.402 1.00 0.00 C ATOM 928 O PHE A 60 9.958 4.329 1.714 1.00 0.00 O ATOM 929 CB PHE A 60 11.412 1.493 1.730 1.00 0.00 C ATOM 930 CG PHE A 60 12.456 2.557 1.972 1.00 0.00 C ATOM 931 CD1 PHE A 60 13.141 2.603 3.192 1.00 0.00 C ATOM 932 CD2 PHE A 60 12.737 3.500 0.974 1.00 0.00 C ATOM 933 CE1 PHE A 60 14.107 3.590 3.416 1.00 0.00 C ATOM 934 CE2 PHE A 60 13.704 4.488 1.200 1.00 0.00 C ATOM 935 CZ PHE A 60 14.389 4.532 2.419 1.00 0.00 C ATOM 0 H PHE A 60 9.464 -0.005 1.927 1.00 0.00 H new ATOM 0 HA PHE A 60 10.138 2.292 3.273 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.689 0.573 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 60 11.357 1.258 0.667 1.00 0.00 H new ATOM 0 HD1 PHE A 60 12.924 1.876 3.961 1.00 0.00 H new ATOM 0 HD2 PHE A 60 12.209 3.465 0.033 1.00 0.00 H new ATOM 0 HE1 PHE A 60 14.635 3.625 4.357 1.00 0.00 H new ATOM 0 HE2 PHE A 60 13.921 5.216 0.433 1.00 0.00 H new ATOM 0 HZ PHE A 60 15.136 5.293 2.591 1.00 0.00 H new ATOM 945 N ARG A 61 8.855 2.929 0.342 1.00 0.00 N ATOM 946 CA ARG A 61 8.381 3.999 -0.529 1.00 0.00 C ATOM 947 C ARG A 61 7.651 5.074 0.274 1.00 0.00 C ATOM 948 O ARG A 61 7.941 6.263 0.138 1.00 0.00 O ATOM 949 CB ARG A 61 7.441 3.424 -1.594 1.00 0.00 C ATOM 950 CG ARG A 61 7.165 4.475 -2.690 1.00 0.00 C ATOM 951 CD ARG A 61 8.259 4.424 -3.764 1.00 0.00 C ATOM 952 NE ARG A 61 8.349 3.084 -4.333 1.00 0.00 N ATOM 953 CZ ARG A 61 7.488 2.669 -5.257 1.00 0.00 C ATOM 954 NH1 ARG A 61 6.541 3.466 -5.670 1.00 0.00 N ATOM 955 NH2 ARG A 61 7.589 1.465 -5.750 1.00 0.00 N ATOM 0 H ARG A 61 8.558 1.993 0.066 1.00 0.00 H new ATOM 0 HA ARG A 61 9.245 4.456 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.886 2.534 -2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.503 3.115 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 61 6.191 4.290 -3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 61 7.126 5.470 -2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 61 8.040 5.146 -4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 61 9.218 4.707 -3.330 1.00 0.00 H new ATOM 0 HE ARG A 61 9.086 2.454 -4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 61 6.462 4.407 -5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.880 3.148 -6.379 1.00 0.00 H new ATOM 0 HH21 ARG A 61 8.329 0.842 -5.426 1.00 0.00 H new ATOM 0 HH22 ARG A 61 6.928 1.147 -6.459 1.00 0.00 H new ATOM 969 N LEU A 62 6.702 4.656 1.107 1.00 0.00 N ATOM 970 CA LEU A 62 5.943 5.607 1.916 1.00 0.00 C ATOM 971 C LEU A 62 6.863 6.296 2.925 1.00 0.00 C ATOM 972 O LEU A 62 6.892 7.523 3.018 1.00 0.00 O ATOM 973 CB LEU A 62 4.801 4.871 2.646 1.00 0.00 C ATOM 974 CG LEU A 62 3.604 5.813 2.898 1.00 0.00 C ATOM 975 CD1 LEU A 62 4.081 7.083 3.609 1.00 0.00 C ATOM 976 CD2 LEU A 62 2.912 6.186 1.566 1.00 0.00 C ATOM 0 H LEU A 62 6.442 3.679 1.239 1.00 0.00 H new ATOM 0 HA LEU A 62 5.515 6.369 1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.477 4.017 2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.165 4.479 3.596 1.00 0.00 H new ATOM 0 HG LEU A 62 2.883 5.294 3.530 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.231 7.743 3.784 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.536 6.817 4.563 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.816 7.594 2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.071 6.850 1.766 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.625 6.690 0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.551 5.281 1.078 1.00 0.00 H new