USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=21 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 -170:sc= 0.173 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0.0246 USER MOD Set 2.1: A 37 ASN :FLIP amide:sc= -1.09! C(o=-5.2!,f=-2.5!) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= -1.42 F(o=-4.1!,f=-2.5) USER MOD Set 3.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 10 TYR OH : rot 30:sc= -0.386 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -5.07! C(o=-10!,f=-5.1!) USER MOD Single : A 16 SER OG : rot 96:sc= -0.17 USER MOD Single : A 17 LYS NZ :NH3+ -147:sc= -2.99 (180deg=-4.55!) USER MOD Single : A 19 HIS : no HE2:sc= -7.5! C(o=-7.5!,f=-7.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0518) USER MOD Single : A 26 MET CE :methyl 180:sc= -0.0143 (180deg=-0.0143) USER MOD Single : A 28 MET CE :methyl -122:sc= -0.184 (180deg=-4.3!) USER MOD Single : A 30 ASN :FLIP amide:sc= -6.17! C(o=-16!,f=-6.2!) USER MOD Single : A 31 LYS NZ :NH3+ -122:sc= -1.11 (180deg=-1.58) USER MOD Single : A 34 LYS NZ :NH3+ 168:sc=-0.00257 (180deg=-0.216) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0179 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 151:sc= 0 (180deg=-0.0148) USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.138) USER MOD Single : A 44 MET CE :methyl -154:sc= -0.691 (180deg=-3.02) USER MOD Single : A 51 LYS NZ :NH3+ -108:sc= -1.08 (180deg=-2.82!) USER MOD Single : A 54 MET CE :methyl 152:sc= -0.273 (180deg=-1.81) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -4.921 3.879 -4.121 1.00 0.00 N ATOM 105 CA LYS A 8 -5.545 2.559 -3.997 1.00 0.00 C ATOM 106 C LYS A 8 -5.701 2.179 -2.530 1.00 0.00 C ATOM 107 O LYS A 8 -4.911 2.595 -1.683 1.00 0.00 O ATOM 108 CB LYS A 8 -4.684 1.509 -4.714 1.00 0.00 C ATOM 109 CG LYS A 8 -5.316 0.097 -4.563 1.00 0.00 C ATOM 110 CD LYS A 8 -5.218 -0.678 -5.890 1.00 0.00 C ATOM 111 CE LYS A 8 -6.361 -0.265 -6.824 1.00 0.00 C ATOM 112 NZ LYS A 8 -6.289 -1.066 -8.080 1.00 0.00 N ATOM 0 HA LYS A 8 -6.533 2.595 -4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.593 1.763 -5.770 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.676 1.510 -4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.806 -0.455 -3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.360 0.189 -4.264 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.258 -0.479 -6.367 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.263 -1.750 -5.699 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.321 -0.423 -6.333 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.292 0.798 -7.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.064 -0.787 -8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.377 -0.894 -8.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.375 -2.077 -7.852 1.00 0.00 H new ATOM 126 N THR A 9 -6.726 1.385 -2.232 1.00 0.00 N ATOM 127 CA THR A 9 -6.982 0.952 -0.860 1.00 0.00 C ATOM 128 C THR A 9 -7.632 -0.431 -0.846 1.00 0.00 C ATOM 129 O THR A 9 -8.384 -0.786 -1.755 1.00 0.00 O ATOM 130 CB THR A 9 -7.882 1.973 -0.145 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.749 1.812 1.259 1.00 0.00 O ATOM 132 CG2 THR A 9 -9.346 1.767 -0.544 1.00 0.00 C ATOM 0 H THR A 9 -7.391 1.029 -2.919 1.00 0.00 H new ATOM 0 HA THR A 9 -6.031 0.889 -0.331 1.00 0.00 H new ATOM 0 HB THR A 9 -7.577 2.978 -0.435 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.320 2.463 1.718 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.970 2.498 -0.029 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.451 1.895 -1.621 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.661 0.761 -0.266 1.00 0.00 H new ATOM 140 N TYR A 10 -7.338 -1.205 0.194 1.00 0.00 N ATOM 141 CA TYR A 10 -7.893 -2.552 0.339 1.00 0.00 C ATOM 142 C TYR A 10 -8.318 -2.787 1.786 1.00 0.00 C ATOM 143 O TYR A 10 -7.498 -3.151 2.630 1.00 0.00 O ATOM 144 CB TYR A 10 -6.842 -3.596 -0.058 1.00 0.00 C ATOM 145 CG TYR A 10 -6.703 -3.660 -1.566 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.785 -4.070 -2.355 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.485 -3.316 -2.174 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.652 -4.134 -3.746 1.00 0.00 C ATOM 149 CE2 TYR A 10 -5.355 -3.383 -3.566 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.439 -3.790 -4.353 1.00 0.00 C ATOM 151 OH TYR A 10 -6.309 -3.856 -5.725 1.00 0.00 O ATOM 0 H TYR A 10 -6.717 -0.924 0.953 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.761 -2.646 -0.313 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.882 -3.343 0.392 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.128 -4.574 0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.722 -4.337 -1.889 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.649 -3.000 -1.568 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.488 -4.450 -4.353 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.417 -3.120 -4.033 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.178 -3.684 -6.145 1.00 0.00 H new ATOM 161 N ASP A 11 -9.601 -2.577 2.070 1.00 0.00 N ATOM 162 CA ASP A 11 -10.109 -2.771 3.420 1.00 0.00 C ATOM 163 C ASP A 11 -9.700 -4.138 3.954 1.00 0.00 C ATOM 164 O ASP A 11 -10.431 -5.114 3.813 1.00 0.00 O ATOM 165 CB ASP A 11 -11.629 -2.657 3.431 1.00 0.00 C ATOM 166 CG ASP A 11 -12.048 -1.220 3.143 1.00 0.00 C ATOM 167 OD1 ASP A 11 -11.497 -0.637 2.225 1.00 0.00 O ATOM 168 OD2 ASP A 11 -12.914 -0.724 3.845 1.00 0.00 O ATOM 0 H ASP A 11 -10.299 -2.276 1.390 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.683 -1.998 4.059 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.057 -3.326 2.684 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -12.018 -2.970 4.400 1.00 0.00 H new ATOM 173 N LEU A 12 -8.524 -4.191 4.564 1.00 0.00 N ATOM 174 CA LEU A 12 -8.003 -5.438 5.122 1.00 0.00 C ATOM 175 C LEU A 12 -8.849 -5.881 6.315 1.00 0.00 C ATOM 176 O LEU A 12 -9.454 -5.059 7.002 1.00 0.00 O ATOM 177 CB LEU A 12 -6.522 -5.227 5.543 1.00 0.00 C ATOM 178 CG LEU A 12 -5.562 -6.190 4.805 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.752 -6.115 3.274 1.00 0.00 C ATOM 180 CD2 LEU A 12 -4.123 -5.806 5.163 1.00 0.00 C ATOM 0 H LEU A 12 -7.910 -3.386 4.687 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.051 -6.224 4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.231 -4.197 5.337 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.427 -5.376 6.619 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.779 -7.212 5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.062 -6.804 2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.776 -6.388 3.021 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.552 -5.100 2.932 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.430 -6.474 4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.932 -4.779 4.852 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.981 -5.891 6.240 1.00 0.00 H new ATOM 192 N GLN A 13 -8.876 -7.190 6.555 1.00 0.00 N ATOM 193 CA GLN A 13 -9.643 -7.736 7.667 1.00 0.00 C ATOM 194 C GLN A 13 -8.881 -7.556 8.976 1.00 0.00 C ATOM 195 O GLN A 13 -9.404 -7.839 10.053 1.00 0.00 O ATOM 196 CB GLN A 13 -9.928 -9.219 7.429 1.00 0.00 C ATOM 197 CG GLN A 13 -8.609 -10.000 7.355 1.00 0.00 C ATOM 198 CD GLN A 13 -8.099 -10.313 8.760 1.00 0.00 C ATOM 199 OE1 GLN A 13 -7.150 -9.581 9.276 1.00 0.00 O flip ATOM 200 NE2 GLN A 13 -8.577 -11.248 9.401 1.00 0.00 N flip ATOM 0 H GLN A 13 -8.379 -7.886 5.998 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.589 -7.198 7.735 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.549 -9.612 8.234 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.488 -9.346 6.503 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.758 -10.926 6.800 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.864 -9.419 6.811 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.319 -11.818 8.995 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -8.232 -11.453 10.339 1.00 0.00 H new ATOM 209 N ASP A 14 -7.640 -7.083 8.871 1.00 0.00 N ATOM 210 CA ASP A 14 -6.804 -6.863 10.051 1.00 0.00 C ATOM 211 C ASP A 14 -6.963 -5.432 10.555 1.00 0.00 C ATOM 212 O ASP A 14 -6.214 -4.982 11.421 1.00 0.00 O ATOM 213 CB ASP A 14 -5.337 -7.120 9.706 1.00 0.00 C ATOM 214 CG ASP A 14 -4.463 -6.875 10.931 1.00 0.00 C ATOM 215 OD1 ASP A 14 -4.331 -7.786 11.731 1.00 0.00 O ATOM 216 OD2 ASP A 14 -3.937 -5.780 11.051 1.00 0.00 O ATOM 0 H ASP A 14 -7.193 -6.846 7.986 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.120 -7.553 10.833 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.211 -8.145 9.358 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.027 -6.466 8.891 1.00 0.00 H new ATOM 221 N GLY A 15 -7.938 -4.720 10.000 1.00 0.00 N ATOM 222 CA GLY A 15 -8.185 -3.337 10.394 1.00 0.00 C ATOM 223 C GLY A 15 -7.260 -2.395 9.633 1.00 0.00 C ATOM 224 O GLY A 15 -7.493 -1.188 9.579 1.00 0.00 O ATOM 0 H GLY A 15 -8.567 -5.075 9.280 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.224 -3.076 10.195 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.027 -3.224 11.467 1.00 0.00 H new ATOM 228 N SER A 16 -6.210 -2.960 9.046 1.00 0.00 N ATOM 229 CA SER A 16 -5.248 -2.172 8.284 1.00 0.00 C ATOM 230 C SER A 16 -5.747 -1.953 6.860 1.00 0.00 C ATOM 231 O SER A 16 -6.882 -2.299 6.531 1.00 0.00 O ATOM 232 CB SER A 16 -3.902 -2.894 8.249 1.00 0.00 C ATOM 233 OG SER A 16 -3.475 -3.156 9.580 1.00 0.00 O ATOM 0 H SER A 16 -6.004 -3.958 9.083 1.00 0.00 H new ATOM 0 HA SER A 16 -5.130 -1.203 8.768 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.991 -3.827 7.693 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.162 -2.284 7.731 1.00 0.00 H new ATOM 0 HG SER A 16 -3.739 -4.065 9.835 1.00 0.00 H new ATOM 239 N LYS A 17 -4.894 -1.377 6.017 1.00 0.00 N ATOM 240 CA LYS A 17 -5.261 -1.115 4.627 1.00 0.00 C ATOM 241 C LYS A 17 -4.017 -1.024 3.753 1.00 0.00 C ATOM 242 O LYS A 17 -3.081 -0.286 4.064 1.00 0.00 O ATOM 243 CB LYS A 17 -6.038 0.200 4.524 1.00 0.00 C ATOM 244 CG LYS A 17 -7.393 0.065 5.220 1.00 0.00 C ATOM 245 CD LYS A 17 -8.296 1.232 4.813 1.00 0.00 C ATOM 246 CE LYS A 17 -9.593 1.183 5.624 1.00 0.00 C ATOM 247 NZ LYS A 17 -10.415 0.023 5.175 1.00 0.00 N ATOM 0 H LYS A 17 -3.950 -1.084 6.269 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.885 -1.939 4.282 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.465 1.007 4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.183 0.465 3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.860 -0.882 4.949 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.259 0.056 6.302 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.784 2.179 4.984 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.519 1.178 3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.367 1.093 6.687 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.151 2.110 5.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.424 0.260 5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.190 -0.199 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.205 -0.803 5.771 1.00 0.00 H new ATOM 261 N VAL A 18 -4.015 -1.767 2.645 1.00 0.00 N ATOM 262 CA VAL A 18 -2.880 -1.748 1.719 1.00 0.00 C ATOM 263 C VAL A 18 -3.133 -0.698 0.629 1.00 0.00 C ATOM 264 O VAL A 18 -4.258 -0.555 0.153 1.00 0.00 O ATOM 265 CB VAL A 18 -2.663 -3.147 1.066 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.166 -3.470 0.986 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.361 -4.243 1.883 1.00 0.00 C ATOM 0 H VAL A 18 -4.778 -2.384 2.368 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.980 -1.494 2.278 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.089 -3.116 0.063 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.029 -4.450 0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.662 -2.714 0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.741 -3.476 1.990 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.196 -5.211 1.409 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.952 -4.260 2.893 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.431 -4.038 1.928 1.00 0.00 H new ATOM 277 N HIS A 19 -2.086 0.034 0.235 1.00 0.00 N ATOM 278 CA HIS A 19 -2.219 1.065 -0.805 1.00 0.00 C ATOM 279 C HIS A 19 -1.080 0.945 -1.818 1.00 0.00 C ATOM 280 O HIS A 19 0.092 1.035 -1.454 1.00 0.00 O ATOM 281 CB HIS A 19 -2.237 2.468 -0.149 1.00 0.00 C ATOM 282 CG HIS A 19 -0.840 3.034 -0.008 1.00 0.00 C ATOM 283 ND1 HIS A 19 -0.475 4.235 -0.596 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.283 2.582 0.644 1.00 0.00 C ATOM 285 CE1 HIS A 19 0.815 4.463 -0.291 1.00 0.00 C ATOM 286 NE2 HIS A 19 1.326 3.486 0.463 1.00 0.00 N ATOM 0 H HIS A 19 -1.145 -0.065 0.615 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.158 0.921 -1.339 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.845 3.144 -0.750 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.706 2.405 0.833 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.076 4.837 -1.158 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.346 1.665 1.211 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.370 5.330 -0.616 1.00 0.00 H new ATOM 295 N VAL A 20 -1.422 0.724 -3.093 1.00 0.00 N ATOM 296 CA VAL A 20 -0.393 0.578 -4.128 1.00 0.00 C ATOM 297 C VAL A 20 -0.058 1.920 -4.778 1.00 0.00 C ATOM 298 O VAL A 20 -0.862 2.853 -4.764 1.00 0.00 O ATOM 299 CB VAL A 20 -0.830 -0.466 -5.195 1.00 0.00 C ATOM 300 CG1 VAL A 20 -1.787 -1.502 -4.570 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.526 0.219 -6.386 1.00 0.00 C ATOM 0 H VAL A 20 -2.382 0.644 -3.428 1.00 0.00 H new ATOM 0 HA VAL A 20 0.514 0.214 -3.646 1.00 0.00 H new ATOM 0 HB VAL A 20 0.067 -0.970 -5.555 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.085 -2.226 -5.328 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.282 -2.018 -3.754 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.672 -0.995 -4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.821 -0.534 -7.117 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.411 0.750 -6.034 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.839 0.927 -6.851 1.00 0.00 H new ATOM 311 N PHE A 21 1.146 1.996 -5.343 1.00 0.00 N ATOM 312 CA PHE A 21 1.620 3.210 -6.004 1.00 0.00 C ATOM 313 C PHE A 21 1.475 3.087 -7.519 1.00 0.00 C ATOM 314 O PHE A 21 0.760 2.218 -8.016 1.00 0.00 O ATOM 315 CB PHE A 21 3.090 3.436 -5.655 1.00 0.00 C ATOM 316 CG PHE A 21 3.225 3.633 -4.165 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.287 2.521 -3.316 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.283 4.927 -3.630 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.408 2.702 -1.933 1.00 0.00 C ATOM 320 CE2 PHE A 21 3.406 5.106 -2.248 1.00 0.00 C ATOM 321 CZ PHE A 21 3.467 3.994 -1.400 1.00 0.00 C ATOM 0 H PHE A 21 1.814 1.226 -5.356 1.00 0.00 H new ATOM 0 HA PHE A 21 1.021 4.053 -5.660 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.687 2.582 -5.976 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.471 4.309 -6.185 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.241 1.524 -3.728 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.233 5.785 -4.284 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.456 1.845 -1.278 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.454 6.103 -1.835 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.560 4.134 -0.333 1.00 0.00 H new ATOM 331 N LYS A 22 2.165 3.960 -8.245 1.00 0.00 N ATOM 332 CA LYS A 22 2.111 3.936 -9.703 1.00 0.00 C ATOM 333 C LYS A 22 2.979 2.806 -10.247 1.00 0.00 C ATOM 334 O LYS A 22 2.836 2.398 -11.400 1.00 0.00 O ATOM 335 CB LYS A 22 2.596 5.273 -10.267 1.00 0.00 C ATOM 336 CG LYS A 22 2.282 5.339 -11.764 1.00 0.00 C ATOM 337 CD LYS A 22 2.653 6.722 -12.302 1.00 0.00 C ATOM 338 CE LYS A 22 2.346 6.786 -13.799 1.00 0.00 C ATOM 339 NZ LYS A 22 2.796 8.099 -14.344 1.00 0.00 N ATOM 0 H LYS A 22 2.763 4.687 -7.853 1.00 0.00 H new ATOM 0 HA LYS A 22 1.078 3.769 -10.009 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.110 6.098 -9.746 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.668 5.381 -10.104 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.838 4.568 -12.298 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.223 5.143 -11.933 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.093 7.492 -11.772 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.711 6.920 -12.128 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.851 5.972 -14.320 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.277 6.658 -13.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.587 8.142 -15.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.295 8.868 -13.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.820 8.204 -14.196 1.00 0.00 H new ATOM 353 N ASP A 23 3.882 2.306 -9.408 1.00 0.00 N ATOM 354 CA ASP A 23 4.770 1.222 -9.814 1.00 0.00 C ATOM 355 C ASP A 23 4.037 -0.114 -9.770 1.00 0.00 C ATOM 356 O ASP A 23 4.585 -1.147 -10.154 1.00 0.00 O ATOM 357 CB ASP A 23 5.986 1.171 -8.886 1.00 0.00 C ATOM 358 CG ASP A 23 7.012 0.180 -9.428 1.00 0.00 C ATOM 359 OD1 ASP A 23 7.612 0.478 -10.448 1.00 0.00 O ATOM 360 OD2 ASP A 23 7.180 -0.861 -8.815 1.00 0.00 O ATOM 0 H ASP A 23 4.017 2.631 -8.451 1.00 0.00 H new ATOM 0 HA ASP A 23 5.100 1.408 -10.836 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.433 2.162 -8.803 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.677 0.876 -7.883 1.00 0.00 H new ATOM 365 N GLY A 24 2.792 -0.084 -9.303 1.00 0.00 N ATOM 366 CA GLY A 24 1.988 -1.297 -9.214 1.00 0.00 C ATOM 367 C GLY A 24 2.310 -2.078 -7.945 1.00 0.00 C ATOM 368 O GLY A 24 1.667 -3.086 -7.648 1.00 0.00 O ATOM 0 H GLY A 24 2.321 0.762 -8.982 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.930 -1.037 -9.226 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.172 -1.924 -10.087 1.00 0.00 H new ATOM 372 N LYS A 25 3.299 -1.604 -7.194 1.00 0.00 N ATOM 373 CA LYS A 25 3.684 -2.268 -5.953 1.00 0.00 C ATOM 374 C LYS A 25 2.727 -1.857 -4.837 1.00 0.00 C ATOM 375 O LYS A 25 2.255 -0.725 -4.810 1.00 0.00 O ATOM 376 CB LYS A 25 5.124 -1.868 -5.588 1.00 0.00 C ATOM 377 CG LYS A 25 6.126 -2.735 -6.360 1.00 0.00 C ATOM 378 CD LYS A 25 7.535 -2.479 -5.822 1.00 0.00 C ATOM 379 CE LYS A 25 8.533 -3.380 -6.549 1.00 0.00 C ATOM 380 NZ LYS A 25 8.438 -4.765 -6.005 1.00 0.00 N ATOM 0 H LYS A 25 3.844 -0.772 -7.419 1.00 0.00 H new ATOM 0 HA LYS A 25 3.634 -3.349 -6.082 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.287 -0.816 -5.821 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.281 -1.985 -4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.870 -3.789 -6.254 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.082 -2.502 -7.424 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.805 -1.432 -5.963 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.567 -2.674 -4.750 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.325 -3.383 -7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.545 -2.996 -6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.215 -5.342 -6.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.505 -4.736 -4.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.527 -5.185 -6.281 1.00 0.00 H new ATOM 394 N MET A 26 2.449 -2.781 -3.920 1.00 0.00 N ATOM 395 CA MET A 26 1.543 -2.501 -2.808 1.00 0.00 C ATOM 396 C MET A 26 2.246 -1.683 -1.729 1.00 0.00 C ATOM 397 O MET A 26 3.393 -1.270 -1.891 1.00 0.00 O ATOM 398 CB MET A 26 1.023 -3.814 -2.204 1.00 0.00 C ATOM 399 CG MET A 26 -0.137 -4.335 -3.052 1.00 0.00 C ATOM 400 SD MET A 26 -0.472 -6.062 -2.626 1.00 0.00 S ATOM 401 CE MET A 26 -0.859 -6.634 -4.298 1.00 0.00 C ATOM 0 H MET A 26 2.835 -3.725 -3.924 1.00 0.00 H new ATOM 0 HA MET A 26 0.703 -1.923 -3.193 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.823 -4.553 -2.168 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.694 -3.651 -1.178 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.027 -3.729 -2.881 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.107 -4.252 -4.111 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.101 -7.696 -4.272 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.712 -6.077 -4.685 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.003 -6.474 -4.946 1.00 0.00 H new ATOM 411 N GLY A 27 1.537 -1.460 -0.628 1.00 0.00 N ATOM 412 CA GLY A 27 2.089 -0.694 0.484 1.00 0.00 C ATOM 413 C GLY A 27 1.299 -0.958 1.758 1.00 0.00 C ATOM 414 O GLY A 27 0.132 -0.587 1.861 1.00 0.00 O ATOM 0 H GLY A 27 0.585 -1.796 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.134 -0.963 0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.065 0.370 0.248 1.00 0.00 H new ATOM 418 N MET A 28 1.938 -1.616 2.719 1.00 0.00 N ATOM 419 CA MET A 28 1.279 -1.943 3.974 1.00 0.00 C ATOM 420 C MET A 28 1.204 -0.728 4.894 1.00 0.00 C ATOM 421 O MET A 28 2.143 0.061 4.980 1.00 0.00 O ATOM 422 CB MET A 28 2.043 -3.074 4.668 1.00 0.00 C ATOM 423 CG MET A 28 1.177 -3.693 5.763 1.00 0.00 C ATOM 424 SD MET A 28 -0.267 -4.532 5.037 1.00 0.00 S ATOM 425 CE MET A 28 -1.378 -4.455 6.466 1.00 0.00 C ATOM 0 H MET A 28 2.906 -1.931 2.652 1.00 0.00 H new ATOM 0 HA MET A 28 0.260 -2.262 3.756 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.323 -3.835 3.940 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.968 -2.689 5.098 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.766 -4.405 6.341 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.845 -2.918 6.454 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.681 -5.464 6.746 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.862 -3.986 7.303 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.261 -3.869 6.209 1.00 0.00 H new ATOM 435 N GLU A 29 0.072 -0.593 5.581 1.00 0.00 N ATOM 436 CA GLU A 29 -0.137 0.520 6.501 1.00 0.00 C ATOM 437 C GLU A 29 -1.193 0.152 7.539 1.00 0.00 C ATOM 438 O GLU A 29 -2.353 -0.080 7.201 1.00 0.00 O ATOM 439 CB GLU A 29 -0.590 1.762 5.730 1.00 0.00 C ATOM 440 CG GLU A 29 -0.896 2.893 6.712 1.00 0.00 C ATOM 441 CD GLU A 29 -1.050 4.211 5.963 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.854 4.258 5.046 1.00 0.00 O ATOM 443 OE2 GLU A 29 -0.361 5.155 6.315 1.00 0.00 O ATOM 0 H GLU A 29 -0.714 -1.241 5.517 1.00 0.00 H new ATOM 0 HA GLU A 29 0.804 0.734 7.007 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.188 2.073 5.033 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.476 1.532 5.138 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.810 2.670 7.262 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.094 2.975 7.446 1.00 0.00 H new ATOM 450 N ASN A 30 -0.784 0.094 8.802 1.00 0.00 N ATOM 451 CA ASN A 30 -1.708 -0.257 9.874 1.00 0.00 C ATOM 452 C ASN A 30 -2.703 0.875 10.127 1.00 0.00 C ATOM 453 O ASN A 30 -2.456 2.026 9.769 1.00 0.00 O ATOM 454 CB ASN A 30 -0.931 -0.575 11.156 1.00 0.00 C ATOM 455 CG ASN A 30 -0.360 0.701 11.766 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.119 1.728 10.999 1.00 0.00 O flip ATOM 457 ND2 ASN A 30 -0.130 0.763 12.973 1.00 0.00 N flip ATOM 0 H ASN A 30 0.171 0.283 9.106 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.267 -1.141 9.569 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.588 -1.066 11.874 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.123 -1.272 10.935 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.320 -0.042 13.570 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.250 1.619 13.376 1.00 0.00 H new ATOM 464 N LYS A 31 -3.831 0.533 10.739 1.00 0.00 N ATOM 465 CA LYS A 31 -4.872 1.514 11.031 1.00 0.00 C ATOM 466 C LYS A 31 -4.284 2.772 11.665 1.00 0.00 C ATOM 467 O LYS A 31 -4.899 3.838 11.627 1.00 0.00 O ATOM 468 CB LYS A 31 -5.914 0.899 11.975 1.00 0.00 C ATOM 469 CG LYS A 31 -5.275 0.565 13.350 1.00 0.00 C ATOM 470 CD LYS A 31 -5.607 1.655 14.383 1.00 0.00 C ATOM 471 CE LYS A 31 -5.092 1.225 15.755 1.00 0.00 C ATOM 472 NZ LYS A 31 -3.607 1.107 15.716 1.00 0.00 N ATOM 0 H LYS A 31 -4.049 -0.416 11.043 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.347 1.795 10.091 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.743 1.593 12.112 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.327 -0.006 11.530 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.641 -0.400 13.702 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.194 0.476 13.242 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.150 2.600 14.090 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.684 1.820 14.421 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.390 1.952 16.511 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.536 0.271 16.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.328 0.141 15.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.268 1.312 14.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.187 1.785 16.383 1.00 0.00 H new ATOM 486 N PHE A 32 -3.099 2.644 12.255 1.00 0.00 N ATOM 487 CA PHE A 32 -2.455 3.785 12.901 1.00 0.00 C ATOM 488 C PHE A 32 -1.764 4.673 11.868 1.00 0.00 C ATOM 489 O PHE A 32 -0.998 5.569 12.220 1.00 0.00 O ATOM 490 CB PHE A 32 -1.430 3.286 13.932 1.00 0.00 C ATOM 491 CG PHE A 32 -1.176 4.357 14.969 1.00 0.00 C ATOM 492 CD1 PHE A 32 -2.020 4.464 16.081 1.00 0.00 C ATOM 493 CD2 PHE A 32 -0.102 5.241 14.817 1.00 0.00 C ATOM 494 CE1 PHE A 32 -1.787 5.455 17.043 1.00 0.00 C ATOM 495 CE2 PHE A 32 0.130 6.233 15.778 1.00 0.00 C ATOM 496 CZ PHE A 32 -0.712 6.340 16.890 1.00 0.00 C ATOM 0 H PHE A 32 -2.570 1.773 12.300 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.219 4.376 13.406 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.799 2.381 14.415 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.497 3.024 13.432 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.850 3.783 16.197 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.548 5.158 13.959 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.436 5.537 17.902 1.00 0.00 H new ATOM 0 HE2 PHE A 32 0.959 6.915 15.661 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.533 7.105 17.631 1.00 0.00 H new ATOM 506 N GLY A 33 -2.043 4.417 10.595 1.00 0.00 N ATOM 507 CA GLY A 33 -1.444 5.201 9.519 1.00 0.00 C ATOM 508 C GLY A 33 0.061 4.971 9.453 1.00 0.00 C ATOM 509 O GLY A 33 0.758 5.580 8.642 1.00 0.00 O ATOM 0 H GLY A 33 -2.675 3.679 10.283 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.900 4.928 8.567 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.648 6.260 9.678 1.00 0.00 H new ATOM 513 N LYS A 34 0.555 4.085 10.313 1.00 0.00 N ATOM 514 CA LYS A 34 1.982 3.770 10.352 1.00 0.00 C ATOM 515 C LYS A 34 2.307 2.640 9.383 1.00 0.00 C ATOM 516 O LYS A 34 1.522 1.707 9.216 1.00 0.00 O ATOM 517 CB LYS A 34 2.388 3.359 11.769 1.00 0.00 C ATOM 518 CG LYS A 34 3.913 3.298 11.865 1.00 0.00 C ATOM 519 CD LYS A 34 4.321 2.964 13.301 1.00 0.00 C ATOM 520 CE LYS A 34 5.826 2.694 13.357 1.00 0.00 C ATOM 521 NZ LYS A 34 6.566 3.941 13.010 1.00 0.00 N ATOM 0 H LYS A 34 -0.009 3.573 10.991 1.00 0.00 H new ATOM 0 HA LYS A 34 2.539 4.659 10.057 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.996 4.073 12.493 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.958 2.388 12.015 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.301 2.544 11.181 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.345 4.253 11.566 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.065 3.790 13.964 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.771 2.091 13.652 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.109 2.355 14.354 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.090 1.896 12.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.573 3.823 13.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.465 4.133 11.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.177 4.738 13.553 1.00 0.00 H new ATOM 535 N SER A 35 3.470 2.728 8.747 1.00 0.00 N ATOM 536 CA SER A 35 3.893 1.706 7.795 1.00 0.00 C ATOM 537 C SER A 35 4.484 0.504 8.524 1.00 0.00 C ATOM 538 O SER A 35 5.476 0.629 9.244 1.00 0.00 O ATOM 539 CB SER A 35 4.934 2.286 6.839 1.00 0.00 C ATOM 540 OG SER A 35 4.497 3.562 6.388 1.00 0.00 O ATOM 0 H SER A 35 4.134 3.492 8.872 1.00 0.00 H new ATOM 0 HA SER A 35 3.020 1.379 7.230 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.897 2.375 7.342 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.078 1.617 5.991 1.00 0.00 H new ATOM 0 HG SER A 35 5.163 3.938 5.776 1.00 0.00 H new ATOM 546 N MET A 36 3.872 -0.666 8.332 1.00 0.00 N ATOM 547 CA MET A 36 4.344 -1.898 8.971 1.00 0.00 C ATOM 548 C MET A 36 5.025 -2.795 7.940 1.00 0.00 C ATOM 549 O MET A 36 4.540 -2.950 6.821 1.00 0.00 O ATOM 550 CB MET A 36 3.161 -2.643 9.610 1.00 0.00 C ATOM 551 CG MET A 36 2.810 -2.001 10.956 1.00 0.00 C ATOM 552 SD MET A 36 4.115 -2.365 12.158 1.00 0.00 S ATOM 553 CE MET A 36 3.280 -1.685 13.611 1.00 0.00 C ATOM 0 H MET A 36 3.050 -0.787 7.741 1.00 0.00 H new ATOM 0 HA MET A 36 5.064 -1.639 9.747 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.298 -2.611 8.945 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.415 -3.693 9.753 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.699 -0.923 10.839 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.854 -2.383 11.315 1.00 0.00 H new ATOM 0 HE1 MET A 36 3.918 -1.805 14.487 1.00 0.00 H new ATOM 0 HE2 MET A 36 3.078 -0.626 13.452 1.00 0.00 H new ATOM 0 HE3 MET A 36 2.340 -2.214 13.771 1.00 0.00 H new ATOM 563 N ASN A 37 6.157 -3.376 8.326 1.00 0.00 N ATOM 564 CA ASN A 37 6.904 -4.248 7.427 1.00 0.00 C ATOM 565 C ASN A 37 6.278 -5.636 7.367 1.00 0.00 C ATOM 566 O ASN A 37 6.596 -6.509 8.175 1.00 0.00 O ATOM 567 CB ASN A 37 8.357 -4.359 7.901 1.00 0.00 C ATOM 568 CG ASN A 37 9.115 -5.377 7.049 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.545 -5.882 5.990 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 10.257 -5.718 7.359 1.00 0.00 N flip ATOM 0 H ASN A 37 6.575 -3.260 9.249 1.00 0.00 H new ATOM 0 HA ASN A 37 6.876 -3.814 6.428 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.843 -3.386 7.836 1.00 0.00 H new ATOM 0 HB3 ASN A 37 8.383 -4.659 8.948 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.700 -5.322 8.188 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.759 -6.397 6.787 1.00 0.00 H new ATOM 577 N MET A 38 5.395 -5.840 6.389 1.00 0.00 N ATOM 578 CA MET A 38 4.740 -7.131 6.214 1.00 0.00 C ATOM 579 C MET A 38 5.560 -7.999 5.238 1.00 0.00 C ATOM 580 O MET A 38 5.668 -7.652 4.061 1.00 0.00 O ATOM 581 CB MET A 38 3.329 -6.920 5.650 1.00 0.00 C ATOM 582 CG MET A 38 2.736 -8.266 5.234 1.00 0.00 C ATOM 583 SD MET A 38 0.948 -8.126 5.009 1.00 0.00 S ATOM 584 CE MET A 38 0.438 -8.576 6.682 1.00 0.00 C ATOM 0 H MET A 38 5.120 -5.130 5.710 1.00 0.00 H new ATOM 0 HA MET A 38 4.673 -7.635 7.178 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.694 -6.448 6.399 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.366 -6.247 4.793 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.200 -8.604 4.307 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.956 -9.017 5.993 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.506 -8.085 6.919 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.310 -9.657 6.745 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.201 -8.259 7.393 1.00 0.00 H new ATOM 594 N PRO A 39 6.136 -9.103 5.674 1.00 0.00 N ATOM 595 CA PRO A 39 6.940 -9.978 4.769 1.00 0.00 C ATOM 596 C PRO A 39 6.206 -10.276 3.464 1.00 0.00 C ATOM 597 O PRO A 39 4.998 -10.502 3.460 1.00 0.00 O ATOM 598 CB PRO A 39 7.152 -11.261 5.587 1.00 0.00 C ATOM 599 CG PRO A 39 7.067 -10.828 7.015 1.00 0.00 C ATOM 600 CD PRO A 39 6.099 -9.640 7.049 1.00 0.00 C ATOM 0 HA PRO A 39 7.875 -9.506 4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.392 -12.007 5.355 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.120 -11.713 5.369 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.707 -11.640 7.647 1.00 0.00 H new ATOM 0 HG3 PRO A 39 8.048 -10.541 7.393 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.093 -9.954 7.327 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.412 -8.892 7.777 1.00 0.00 H new ATOM 608 N GLU A 40 6.947 -10.284 2.364 1.00 0.00 N ATOM 609 CA GLU A 40 6.353 -10.566 1.069 1.00 0.00 C ATOM 610 C GLU A 40 5.761 -11.970 1.063 1.00 0.00 C ATOM 611 O GLU A 40 6.446 -12.944 1.376 1.00 0.00 O ATOM 612 CB GLU A 40 7.413 -10.446 -0.028 1.00 0.00 C ATOM 613 CG GLU A 40 6.757 -10.585 -1.406 1.00 0.00 C ATOM 614 CD GLU A 40 6.482 -12.054 -1.714 1.00 0.00 C ATOM 615 OE1 GLU A 40 7.439 -12.799 -1.850 1.00 0.00 O ATOM 616 OE2 GLU A 40 5.320 -12.411 -1.812 1.00 0.00 O ATOM 0 H GLU A 40 7.950 -10.100 2.344 1.00 0.00 H new ATOM 0 HA GLU A 40 5.559 -9.844 0.879 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.920 -9.484 0.048 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.172 -11.217 0.102 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.825 -10.020 -1.432 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.408 -10.161 -2.171 1.00 0.00 H new ATOM 623 N GLY A 41 4.484 -12.069 0.702 1.00 0.00 N ATOM 624 CA GLY A 41 3.800 -13.363 0.654 1.00 0.00 C ATOM 625 C GLY A 41 2.755 -13.479 1.762 1.00 0.00 C ATOM 626 O GLY A 41 1.885 -14.347 1.712 1.00 0.00 O ATOM 0 H GLY A 41 3.902 -11.274 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.320 -13.487 -0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.530 -14.167 0.754 1.00 0.00 H new ATOM 630 N LYS A 42 2.839 -12.601 2.762 1.00 0.00 N ATOM 631 CA LYS A 42 1.879 -12.635 3.861 1.00 0.00 C ATOM 632 C LYS A 42 0.497 -12.256 3.336 1.00 0.00 C ATOM 633 O LYS A 42 -0.013 -11.164 3.591 1.00 0.00 O ATOM 634 CB LYS A 42 2.326 -11.685 4.994 1.00 0.00 C ATOM 635 CG LYS A 42 3.180 -12.449 6.027 1.00 0.00 C ATOM 636 CD LYS A 42 2.273 -13.131 7.056 1.00 0.00 C ATOM 637 CE LYS A 42 3.067 -14.193 7.819 1.00 0.00 C ATOM 638 NZ LYS A 42 4.193 -13.544 8.547 1.00 0.00 N ATOM 0 H LYS A 42 3.548 -11.871 2.833 1.00 0.00 H new ATOM 0 HA LYS A 42 1.832 -13.643 4.274 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.900 -10.857 4.578 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.452 -11.254 5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.795 -13.194 5.522 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.860 -11.761 6.529 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.875 -12.392 7.751 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.420 -13.590 6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.417 -14.713 8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.451 -14.942 7.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.607 -14.220 9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.920 -13.245 7.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.840 -12.713 9.063 1.00 0.00 H new ATOM 652 N VAL A 43 -0.082 -13.181 2.582 1.00 0.00 N ATOM 653 CA VAL A 43 -1.396 -12.992 1.976 1.00 0.00 C ATOM 654 C VAL A 43 -2.344 -12.200 2.870 1.00 0.00 C ATOM 655 O VAL A 43 -2.531 -12.524 4.043 1.00 0.00 O ATOM 656 CB VAL A 43 -2.022 -14.355 1.670 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.294 -14.158 0.839 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.026 -15.207 0.880 1.00 0.00 C ATOM 0 H VAL A 43 0.345 -14.083 2.373 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.247 -12.420 1.060 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.272 -14.858 2.604 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.740 -15.128 0.621 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.004 -13.550 1.399 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.044 -13.655 -0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.471 -16.178 0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.777 -14.703 -0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.120 -15.347 1.469 1.00 0.00 H new ATOM 668 N MET A 44 -2.967 -11.172 2.285 1.00 0.00 N ATOM 669 CA MET A 44 -3.931 -10.340 2.999 1.00 0.00 C ATOM 670 C MET A 44 -5.305 -10.567 2.376 1.00 0.00 C ATOM 671 O MET A 44 -5.406 -10.818 1.175 1.00 0.00 O ATOM 672 CB MET A 44 -3.556 -8.856 2.890 1.00 0.00 C ATOM 673 CG MET A 44 -2.063 -8.639 3.166 1.00 0.00 C ATOM 674 SD MET A 44 -1.560 -6.999 2.559 1.00 0.00 S ATOM 675 CE MET A 44 -1.604 -7.354 0.784 1.00 0.00 C ATOM 0 H MET A 44 -2.817 -10.898 1.314 1.00 0.00 H new ATOM 0 HA MET A 44 -3.935 -10.611 4.055 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.801 -8.489 1.894 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.147 -8.276 3.598 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.866 -8.718 4.235 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.476 -9.415 2.675 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.920 -6.685 0.262 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.303 -8.387 0.612 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.616 -7.203 0.408 1.00 0.00 H new ATOM 685 N GLU A 45 -6.361 -10.495 3.186 1.00 0.00 N ATOM 686 CA GLU A 45 -7.724 -10.714 2.681 1.00 0.00 C ATOM 687 C GLU A 45 -8.651 -9.584 3.101 1.00 0.00 C ATOM 688 O GLU A 45 -8.811 -9.306 4.289 1.00 0.00 O ATOM 689 CB GLU A 45 -8.264 -12.040 3.222 1.00 0.00 C ATOM 690 CG GLU A 45 -9.647 -12.308 2.625 1.00 0.00 C ATOM 691 CD GLU A 45 -10.098 -13.722 2.970 1.00 0.00 C ATOM 692 OE1 GLU A 45 -9.437 -14.655 2.543 1.00 0.00 O ATOM 693 OE2 GLU A 45 -11.097 -13.854 3.658 1.00 0.00 O ATOM 0 H GLU A 45 -6.305 -10.290 4.184 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.685 -10.743 1.592 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.583 -12.853 2.969 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.326 -12.003 4.310 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.365 -11.584 3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.616 -12.181 1.543 1.00 0.00 H new ATOM 700 N THR A 46 -9.271 -8.935 2.115 1.00 0.00 N ATOM 701 CA THR A 46 -10.187 -7.837 2.401 1.00 0.00 C ATOM 702 C THR A 46 -11.564 -8.365 2.786 1.00 0.00 C ATOM 703 O THR A 46 -11.860 -9.547 2.608 1.00 0.00 O ATOM 704 CB THR A 46 -10.311 -6.922 1.181 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.139 -7.539 0.208 1.00 0.00 O ATOM 706 CG2 THR A 46 -8.922 -6.671 0.591 1.00 0.00 C ATOM 0 H THR A 46 -9.156 -9.149 1.124 1.00 0.00 H new ATOM 0 HA THR A 46 -9.784 -7.269 3.240 1.00 0.00 H new ATOM 0 HB THR A 46 -10.754 -5.972 1.481 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.092 -7.033 -0.630 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.008 -6.019 -0.278 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.289 -6.195 1.340 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.477 -7.620 0.290 1.00 0.00 H new ATOM 714 N ARG A 47 -12.402 -7.480 3.318 1.00 0.00 N ATOM 715 CA ARG A 47 -13.748 -7.865 3.732 1.00 0.00 C ATOM 716 C ARG A 47 -14.487 -8.542 2.583 1.00 0.00 C ATOM 717 O ARG A 47 -15.230 -9.502 2.791 1.00 0.00 O ATOM 718 CB ARG A 47 -14.528 -6.629 4.185 1.00 0.00 C ATOM 719 CG ARG A 47 -13.958 -6.122 5.510 1.00 0.00 C ATOM 720 CD ARG A 47 -14.769 -4.915 5.986 1.00 0.00 C ATOM 721 NE ARG A 47 -14.391 -4.559 7.349 1.00 0.00 N ATOM 722 CZ ARG A 47 -13.200 -4.029 7.614 1.00 0.00 C ATOM 723 NH1 ARG A 47 -12.346 -3.822 6.649 1.00 0.00 N ATOM 724 NH2 ARG A 47 -12.885 -3.718 8.842 1.00 0.00 N ATOM 0 H ARG A 47 -12.175 -6.498 3.472 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.667 -8.567 4.562 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.464 -5.848 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -15.584 -6.875 4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.991 -6.914 6.259 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.911 -5.844 5.385 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -14.599 -4.068 5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -15.834 -5.144 5.944 1.00 0.00 H new ATOM 0 HE ARG A 47 -15.050 -4.719 8.111 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -12.591 -4.067 5.690 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -11.433 -3.415 6.854 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -13.552 -3.881 9.597 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -11.972 -3.312 9.047 1.00 0.00 H new ATOM 738 N ASP A 48 -14.279 -8.038 1.372 1.00 0.00 N ATOM 739 CA ASP A 48 -14.929 -8.606 0.199 1.00 0.00 C ATOM 740 C ASP A 48 -14.322 -9.964 -0.136 1.00 0.00 C ATOM 741 O ASP A 48 -14.718 -10.610 -1.106 1.00 0.00 O ATOM 742 CB ASP A 48 -14.769 -7.663 -0.997 1.00 0.00 C ATOM 743 CG ASP A 48 -15.369 -6.301 -0.669 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.552 -6.252 -0.372 1.00 0.00 O ATOM 745 OD2 ASP A 48 -14.639 -5.326 -0.720 1.00 0.00 O ATOM 0 H ASP A 48 -13.670 -7.243 1.178 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.989 -8.735 0.417 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -13.714 -7.554 -1.247 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -15.262 -8.086 -1.873 1.00 0.00 H new ATOM 750 N GLY A 49 -13.357 -10.386 0.675 1.00 0.00 N ATOM 751 CA GLY A 49 -12.698 -11.668 0.458 1.00 0.00 C ATOM 752 C GLY A 49 -11.790 -11.610 -0.765 1.00 0.00 C ATOM 753 O GLY A 49 -11.690 -12.575 -1.522 1.00 0.00 O ATOM 0 H GLY A 49 -13.016 -9.863 1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.113 -11.935 1.338 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.447 -12.449 0.324 1.00 0.00 H new ATOM 757 N THR A 50 -11.127 -10.469 -0.952 1.00 0.00 N ATOM 758 CA THR A 50 -10.225 -10.295 -2.089 1.00 0.00 C ATOM 759 C THR A 50 -8.818 -10.758 -1.727 1.00 0.00 C ATOM 760 O THR A 50 -8.188 -10.208 -0.825 1.00 0.00 O ATOM 761 CB THR A 50 -10.182 -8.821 -2.508 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.504 -8.298 -2.530 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.559 -8.699 -3.900 1.00 0.00 C ATOM 0 H THR A 50 -11.197 -9.658 -0.337 1.00 0.00 H new ATOM 0 HA THR A 50 -10.598 -10.897 -2.918 1.00 0.00 H new ATOM 0 HB THR A 50 -9.580 -8.259 -1.795 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.478 -7.355 -2.796 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.530 -7.650 -4.195 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.545 -9.099 -3.881 1.00 0.00 H new ATOM 0 HG23 THR A 50 -10.157 -9.261 -4.617 1.00 0.00 H new ATOM 771 N LYS A 51 -8.333 -11.770 -2.436 1.00 0.00 N ATOM 772 CA LYS A 51 -6.998 -12.294 -2.175 1.00 0.00 C ATOM 773 C LYS A 51 -5.941 -11.361 -2.755 1.00 0.00 C ATOM 774 O LYS A 51 -5.769 -11.277 -3.971 1.00 0.00 O ATOM 775 CB LYS A 51 -6.855 -13.688 -2.793 1.00 0.00 C ATOM 776 CG LYS A 51 -5.416 -14.181 -2.623 1.00 0.00 C ATOM 777 CD LYS A 51 -5.346 -15.673 -2.961 1.00 0.00 C ATOM 778 CE LYS A 51 -3.888 -16.134 -2.949 1.00 0.00 C ATOM 779 NZ LYS A 51 -3.403 -16.214 -1.542 1.00 0.00 N ATOM 0 H LYS A 51 -8.837 -12.240 -3.188 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.853 -12.363 -1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.546 -14.381 -2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.116 -13.656 -3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.748 -13.618 -3.274 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.081 -14.013 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.925 -16.247 -2.238 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.788 -15.855 -3.941 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.799 -17.108 -3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.271 -15.439 -3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.738 -15.436 -1.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.211 -16.138 -0.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.922 -17.124 -1.392 1.00 0.00 H new ATOM 793 N ILE A 52 -5.228 -10.667 -1.869 1.00 0.00 N ATOM 794 CA ILE A 52 -4.172 -9.739 -2.280 1.00 0.00 C ATOM 795 C ILE A 52 -2.886 -10.058 -1.519 1.00 0.00 C ATOM 796 O ILE A 52 -2.867 -10.072 -0.288 1.00 0.00 O ATOM 797 CB ILE A 52 -4.609 -8.289 -2.004 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.432 -8.233 -0.722 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.478 -7.774 -3.148 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.595 -6.776 -0.289 1.00 0.00 C ATOM 0 H ILE A 52 -5.362 -10.729 -0.860 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.990 -9.850 -3.349 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.714 -7.674 -1.909 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.409 -8.688 -0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.940 -8.805 0.065 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.781 -6.748 -2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.911 -7.805 -4.078 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.364 -8.402 -3.243 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.183 -6.732 0.628 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.613 -6.337 -0.111 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.105 -6.218 -1.074 1.00 0.00 H new ATOM 812 N ILE A 53 -1.819 -10.331 -2.266 1.00 0.00 N ATOM 813 CA ILE A 53 -0.528 -10.673 -1.667 1.00 0.00 C ATOM 814 C ILE A 53 0.334 -9.435 -1.466 1.00 0.00 C ATOM 815 O ILE A 53 0.440 -8.589 -2.353 1.00 0.00 O ATOM 816 CB ILE A 53 0.213 -11.664 -2.568 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.687 -12.869 -2.854 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.487 -12.135 -1.864 1.00 0.00 C ATOM 819 CD1 ILE A 53 -0.021 -13.769 -3.894 1.00 0.00 C ATOM 0 H ILE A 53 -1.821 -10.323 -3.286 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.718 -11.123 -0.692 1.00 0.00 H new ATOM 0 HB ILE A 53 0.474 -11.176 -3.507 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.866 -13.428 -1.936 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.658 -12.533 -3.217 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.016 -12.841 -2.504 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.129 -11.278 -1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.225 -12.622 -0.925 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.662 -14.627 -4.097 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.136 -13.207 -4.815 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.939 -14.116 -3.513 1.00 0.00 H new ATOM 831 N MET A 54 0.963 -9.343 -0.296 1.00 0.00 N ATOM 832 CA MET A 54 1.827 -8.208 -0.003 1.00 0.00 C ATOM 833 C MET A 54 2.973 -8.167 -1.008 1.00 0.00 C ATOM 834 O MET A 54 4.085 -8.608 -0.723 1.00 0.00 O ATOM 835 CB MET A 54 2.377 -8.313 1.425 1.00 0.00 C ATOM 836 CG MET A 54 3.099 -7.012 1.796 1.00 0.00 C ATOM 837 SD MET A 54 1.886 -5.703 2.133 1.00 0.00 S ATOM 838 CE MET A 54 2.706 -4.360 1.230 1.00 0.00 C ATOM 0 H MET A 54 0.891 -10.031 0.453 1.00 0.00 H new ATOM 0 HA MET A 54 1.248 -7.288 -0.082 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.564 -8.502 2.126 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.064 -9.156 1.500 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.727 -7.172 2.673 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.758 -6.708 0.983 1.00 0.00 H new ATOM 0 HE1 MET A 54 1.959 -3.646 0.883 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.411 -3.855 1.890 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.241 -4.771 0.374 1.00 0.00 H new ATOM 848 N LYS A 55 2.680 -7.638 -2.191 1.00 0.00 N ATOM 849 CA LYS A 55 3.676 -7.542 -3.252 1.00 0.00 C ATOM 850 C LYS A 55 4.692 -6.451 -2.938 1.00 0.00 C ATOM 851 O LYS A 55 5.882 -6.719 -2.766 1.00 0.00 O ATOM 852 CB LYS A 55 2.982 -7.222 -4.578 1.00 0.00 C ATOM 853 CG LYS A 55 3.964 -7.411 -5.734 1.00 0.00 C ATOM 854 CD LYS A 55 3.366 -6.827 -7.018 1.00 0.00 C ATOM 855 CE LYS A 55 2.121 -7.624 -7.423 1.00 0.00 C ATOM 856 NZ LYS A 55 1.809 -7.360 -8.856 1.00 0.00 N ATOM 0 H LYS A 55 1.762 -7.269 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 55 4.197 -8.496 -3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.118 -7.872 -4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.611 -6.197 -4.567 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.910 -6.919 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.180 -8.470 -5.871 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.104 -5.780 -6.864 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.104 -6.857 -7.820 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.291 -8.689 -7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.275 -7.341 -6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.964 -7.900 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.630 -6.344 -8.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.614 -7.651 -9.446 1.00 0.00 H new ATOM 870 N GLY A 56 4.208 -5.218 -2.878 1.00 0.00 N ATOM 871 CA GLY A 56 5.063 -4.073 -2.600 1.00 0.00 C ATOM 872 C GLY A 56 5.586 -4.097 -1.168 1.00 0.00 C ATOM 873 O GLY A 56 5.335 -3.170 -0.397 1.00 0.00 O ATOM 0 H GLY A 56 3.225 -4.985 -3.019 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.903 -4.068 -3.295 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.505 -3.152 -2.769 1.00 0.00 H new ATOM 877 N ASN A 57 6.322 -5.143 -0.814 1.00 0.00 N ATOM 878 CA ASN A 57 6.870 -5.238 0.533 1.00 0.00 C ATOM 879 C ASN A 57 7.794 -4.054 0.799 1.00 0.00 C ATOM 880 O ASN A 57 8.306 -3.886 1.907 1.00 0.00 O ATOM 881 CB ASN A 57 7.641 -6.549 0.707 1.00 0.00 C ATOM 882 CG ASN A 57 8.207 -6.631 2.122 1.00 0.00 C ATOM 883 OD1 ASN A 57 7.674 -5.912 3.071 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 9.158 -7.372 2.367 1.00 0.00 N flip ATOM 0 H ASN A 57 6.550 -5.925 -1.428 1.00 0.00 H new ATOM 0 HA ASN A 57 6.047 -5.221 1.247 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.982 -7.397 0.519 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.449 -6.606 -0.022 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.572 -7.933 1.623 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.532 -7.425 3.314 1.00 0.00 H new ATOM 891 N GLU A 58 7.998 -3.234 -0.229 1.00 0.00 N ATOM 892 CA GLU A 58 8.857 -2.059 -0.112 1.00 0.00 C ATOM 893 C GLU A 58 8.064 -0.875 0.430 1.00 0.00 C ATOM 894 O GLU A 58 8.024 0.192 -0.181 1.00 0.00 O ATOM 895 CB GLU A 58 9.440 -1.701 -1.482 1.00 0.00 C ATOM 896 CG GLU A 58 10.399 -2.802 -1.934 1.00 0.00 C ATOM 897 CD GLU A 58 10.995 -2.449 -3.292 1.00 0.00 C ATOM 898 OE1 GLU A 58 11.473 -1.336 -3.435 1.00 0.00 O ATOM 899 OE2 GLU A 58 10.965 -3.296 -4.169 1.00 0.00 O ATOM 0 H GLU A 58 7.581 -3.361 -1.151 1.00 0.00 H new ATOM 0 HA GLU A 58 9.669 -2.288 0.579 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.638 -1.582 -2.210 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.965 -0.747 -1.427 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.195 -2.927 -1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.870 -3.753 -1.996 1.00 0.00 H new ATOM 906 N ILE A 59 7.435 -1.076 1.583 1.00 0.00 N ATOM 907 CA ILE A 59 6.640 -0.023 2.210 1.00 0.00 C ATOM 908 C ILE A 59 7.411 1.295 2.240 1.00 0.00 C ATOM 909 O ILE A 59 6.842 2.349 2.526 1.00 0.00 O ATOM 910 CB ILE A 59 6.276 -0.437 3.637 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.521 -0.996 4.332 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.185 -1.511 3.600 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.245 -1.146 5.828 1.00 0.00 C ATOM 0 H ILE A 59 7.459 -1.954 2.102 1.00 0.00 H new ATOM 0 HA ILE A 59 5.732 0.121 1.624 1.00 0.00 H new ATOM 0 HB ILE A 59 5.907 0.430 4.185 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.788 -1.961 3.902 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.369 -0.330 4.173 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.928 -1.804 4.618 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.300 -1.114 3.102 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.549 -2.381 3.053 1.00 0.00 H new ATOM 0 HD11 ILE A 59 8.131 -1.544 6.323 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.999 -0.173 6.252 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.409 -1.829 5.977 1.00 0.00 H new ATOM 925 N PHE A 60 8.704 1.228 1.950 1.00 0.00 N ATOM 926 CA PHE A 60 9.539 2.422 1.953 1.00 0.00 C ATOM 927 C PHE A 60 8.878 3.546 1.159 1.00 0.00 C ATOM 928 O PHE A 60 9.090 4.724 1.442 1.00 0.00 O ATOM 929 CB PHE A 60 10.908 2.105 1.348 1.00 0.00 C ATOM 930 CG PHE A 60 11.868 3.233 1.647 1.00 0.00 C ATOM 931 CD1 PHE A 60 12.523 3.286 2.883 1.00 0.00 C ATOM 932 CD2 PHE A 60 12.101 4.226 0.688 1.00 0.00 C ATOM 933 CE1 PHE A 60 13.412 4.332 3.159 1.00 0.00 C ATOM 934 CE2 PHE A 60 12.991 5.272 0.965 1.00 0.00 C ATOM 935 CZ PHE A 60 13.646 5.323 2.200 1.00 0.00 C ATOM 0 H PHE A 60 9.195 0.366 1.711 1.00 0.00 H new ATOM 0 HA PHE A 60 9.664 2.749 2.985 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.290 1.170 1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 60 10.818 1.967 0.271 1.00 0.00 H new ATOM 0 HD1 PHE A 60 12.343 2.521 3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 60 11.595 4.186 -0.265 1.00 0.00 H new ATOM 0 HE1 PHE A 60 13.917 4.374 4.113 1.00 0.00 H new ATOM 0 HE2 PHE A 60 13.171 6.038 0.226 1.00 0.00 H new ATOM 0 HZ PHE A 60 14.333 6.128 2.413 1.00 0.00 H new ATOM 945 N ARG A 61 8.076 3.173 0.166 1.00 0.00 N ATOM 946 CA ARG A 61 7.395 4.165 -0.659 1.00 0.00 C ATOM 947 C ARG A 61 6.496 5.053 0.197 1.00 0.00 C ATOM 948 O ARG A 61 6.560 6.280 0.112 1.00 0.00 O ATOM 949 CB ARG A 61 6.556 3.466 -1.731 1.00 0.00 C ATOM 950 CG ARG A 61 7.482 2.803 -2.752 1.00 0.00 C ATOM 951 CD ARG A 61 6.648 2.205 -3.888 1.00 0.00 C ATOM 952 NE ARG A 61 7.503 1.884 -5.025 1.00 0.00 N ATOM 953 CZ ARG A 61 8.382 0.889 -4.967 1.00 0.00 C ATOM 954 NH1 ARG A 61 8.496 0.182 -3.874 1.00 0.00 N ATOM 955 NH2 ARG A 61 9.132 0.618 -5.999 1.00 0.00 N ATOM 0 H ARG A 61 7.883 2.203 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 61 8.149 4.789 -1.138 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.909 2.718 -1.272 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.907 4.187 -2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.185 3.535 -3.150 1.00 0.00 H new ATOM 0 HG3 ARG A 61 8.072 2.023 -2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.139 1.306 -3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 61 5.875 2.911 -4.192 1.00 0.00 H new ATOM 0 HE ARG A 61 7.425 2.433 -5.881 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.911 0.394 -3.066 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.170 -0.582 -3.829 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.044 1.170 -6.852 1.00 0.00 H new ATOM 0 HH22 ARG A 61 9.806 -0.146 -5.953 1.00 0.00 H new ATOM 969 N LEU A 62 5.662 4.429 1.025 1.00 0.00 N ATOM 970 CA LEU A 62 4.762 5.182 1.892 1.00 0.00 C ATOM 971 C LEU A 62 5.564 6.135 2.779 1.00 0.00 C ATOM 972 O LEU A 62 5.277 7.331 2.846 1.00 0.00 O ATOM 973 CB LEU A 62 3.947 4.204 2.759 1.00 0.00 C ATOM 974 CG LEU A 62 2.588 4.815 3.131 1.00 0.00 C ATOM 975 CD1 LEU A 62 1.836 3.849 4.050 1.00 0.00 C ATOM 976 CD2 LEU A 62 2.796 6.154 3.850 1.00 0.00 C ATOM 0 H LEU A 62 5.591 3.415 1.113 1.00 0.00 H new ATOM 0 HA LEU A 62 4.079 5.771 1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.796 3.270 2.219 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.503 3.962 3.665 1.00 0.00 H new ATOM 0 HG LEU A 62 2.008 4.986 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.870 4.278 4.317 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.682 2.901 3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.420 3.678 4.955 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.828 6.581 4.111 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.378 5.993 4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.331 6.840 3.193 1.00 0.00 H new