USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=19 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 160:sc= 0.583 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 37 ASN :FLIP amide:sc= -0.998 F(o=-8!,f=-4.4) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= -3.45 F(o=-7.4!,f=-4.4) USER MOD Set 3.1: A 30 ASN : amide:sc= -7.25! C(o=-7.3!,f=-16!) USER MOD Set 3.2: A 36 MET CE :methyl 171:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -170:sc= -0.411 USER MOD Single : A 10 TYR OH : rot 179:sc= -3.33 USER MOD Single : A 13 GLN : amide:sc= -3.85! C(o=-3.9!,f=-3.9!) USER MOD Single : A 16 SER OG : rot 94:sc= -0.406 USER MOD Single : A 17 LYS NZ :NH3+ 158:sc= -1.45 (180deg=-2.21) USER MOD Single : A 19 HIS : no HE2:sc= -3.27! C(o=-3.3!,f=-4!) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.0578 (180deg=-0.445) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0.0208 (180deg=0.018) USER MOD Single : A 26 MET CE :methyl -153:sc= -0.871 (180deg=-1.19) USER MOD Single : A 28 MET CE :methyl -149:sc= -0.331 (180deg=-2.27) USER MOD Single : A 31 LYS NZ :NH3+ -167:sc=-0.000553 (180deg=-0.266) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 90:sc= -1.5! USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.139) USER MOD Single : A 44 MET CE :methyl -162:sc= -1.96 (180deg=-2.36!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -174:sc= -2.51! (180deg=-2.83!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -5.430 3.666 -4.676 1.00 0.00 N ATOM 105 CA LYS A 8 -5.669 2.233 -4.490 1.00 0.00 C ATOM 106 C LYS A 8 -5.744 1.905 -3.001 1.00 0.00 C ATOM 107 O LYS A 8 -4.917 2.363 -2.214 1.00 0.00 O ATOM 108 CB LYS A 8 -4.526 1.432 -5.150 1.00 0.00 C ATOM 109 CG LYS A 8 -5.029 0.061 -5.631 1.00 0.00 C ATOM 110 CD LYS A 8 -5.662 0.188 -7.024 1.00 0.00 C ATOM 111 CE LYS A 8 -6.119 -1.189 -7.509 1.00 0.00 C ATOM 112 NZ LYS A 8 -6.869 -1.040 -8.789 1.00 0.00 N ATOM 0 HA LYS A 8 -6.616 1.962 -4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.122 1.993 -5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.712 1.297 -4.438 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.201 -0.648 -5.663 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.760 -0.334 -4.926 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.510 0.872 -6.988 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.942 0.611 -7.724 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.257 -1.840 -7.654 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.752 -1.660 -6.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.180 -1.976 -9.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.699 -0.433 -8.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.251 -0.608 -9.505 1.00 0.00 H new ATOM 126 N THR A 9 -6.742 1.111 -2.617 1.00 0.00 N ATOM 127 CA THR A 9 -6.908 0.736 -1.216 1.00 0.00 C ATOM 128 C THR A 9 -7.656 -0.591 -1.086 1.00 0.00 C ATOM 129 O THR A 9 -8.522 -0.915 -1.900 1.00 0.00 O ATOM 130 CB THR A 9 -7.658 1.845 -0.461 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.434 1.693 0.933 1.00 0.00 O ATOM 132 CG2 THR A 9 -9.160 1.760 -0.746 1.00 0.00 C ATOM 0 H THR A 9 -7.440 0.719 -3.249 1.00 0.00 H new ATOM 0 HA THR A 9 -5.919 0.609 -0.777 1.00 0.00 H new ATOM 0 HB THR A 9 -7.290 2.815 -0.795 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.030 2.293 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.678 2.551 -0.205 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.335 1.877 -1.816 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.538 0.791 -0.421 1.00 0.00 H new ATOM 140 N TYR A 10 -7.323 -1.342 -0.042 1.00 0.00 N ATOM 141 CA TYR A 10 -7.970 -2.627 0.227 1.00 0.00 C ATOM 142 C TYR A 10 -8.170 -2.796 1.732 1.00 0.00 C ATOM 143 O TYR A 10 -7.209 -2.998 2.474 1.00 0.00 O ATOM 144 CB TYR A 10 -7.121 -3.789 -0.295 1.00 0.00 C ATOM 145 CG TYR A 10 -6.580 -3.485 -1.674 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.464 -3.206 -2.722 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.197 -3.510 -1.913 1.00 0.00 C ATOM 148 CE1 TYR A 10 -6.971 -2.955 -4.007 1.00 0.00 C ATOM 149 CE2 TYR A 10 -4.707 -3.253 -3.197 1.00 0.00 C ATOM 150 CZ TYR A 10 -5.593 -2.981 -4.243 1.00 0.00 C ATOM 151 OH TYR A 10 -5.108 -2.743 -5.511 1.00 0.00 O ATOM 0 H TYR A 10 -6.606 -1.084 0.636 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.932 -2.636 -0.285 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.295 -3.978 0.391 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.722 -4.698 -0.328 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.528 -3.184 -2.539 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.513 -3.727 -1.106 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.654 -2.741 -4.816 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.643 -3.265 -3.381 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.129 -2.781 -5.499 1.00 0.00 H new ATOM 161 N ASP A 11 -9.417 -2.710 2.178 1.00 0.00 N ATOM 162 CA ASP A 11 -9.718 -2.850 3.596 1.00 0.00 C ATOM 163 C ASP A 11 -9.335 -4.239 4.101 1.00 0.00 C ATOM 164 O ASP A 11 -10.093 -5.197 3.947 1.00 0.00 O ATOM 165 CB ASP A 11 -11.209 -2.612 3.834 1.00 0.00 C ATOM 166 CG ASP A 11 -11.530 -1.128 3.688 1.00 0.00 C ATOM 167 OD1 ASP A 11 -11.021 -0.520 2.761 1.00 0.00 O ATOM 168 OD2 ASP A 11 -12.282 -0.621 4.505 1.00 0.00 O ATOM 0 H ASP A 11 -10.230 -2.545 1.584 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.135 -2.110 4.144 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.796 -3.191 3.122 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.486 -2.956 4.830 1.00 0.00 H new ATOM 173 N LEU A 12 -8.158 -4.339 4.713 1.00 0.00 N ATOM 174 CA LEU A 12 -7.683 -5.609 5.246 1.00 0.00 C ATOM 175 C LEU A 12 -8.512 -6.004 6.471 1.00 0.00 C ATOM 176 O LEU A 12 -9.077 -5.151 7.155 1.00 0.00 O ATOM 177 CB LEU A 12 -6.185 -5.473 5.624 1.00 0.00 C ATOM 178 CG LEU A 12 -5.291 -6.331 4.709 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.406 -5.859 3.251 1.00 0.00 C ATOM 180 CD2 LEU A 12 -3.833 -6.195 5.176 1.00 0.00 C ATOM 0 H LEU A 12 -7.518 -3.557 4.851 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.792 -6.389 4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.884 -4.428 5.552 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.042 -5.775 6.661 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.611 -7.371 4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.768 -6.476 2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.441 -5.948 2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.091 -4.818 3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.188 -6.798 4.536 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.528 -5.150 5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.747 -6.540 6.206 1.00 0.00 H new ATOM 192 N GLN A 13 -8.572 -7.304 6.737 1.00 0.00 N ATOM 193 CA GLN A 13 -9.327 -7.805 7.878 1.00 0.00 C ATOM 194 C GLN A 13 -8.630 -7.436 9.183 1.00 0.00 C ATOM 195 O GLN A 13 -9.227 -7.505 10.258 1.00 0.00 O ATOM 196 CB GLN A 13 -9.479 -9.324 7.785 1.00 0.00 C ATOM 197 CG GLN A 13 -8.098 -9.983 7.702 1.00 0.00 C ATOM 198 CD GLN A 13 -7.463 -10.057 9.088 1.00 0.00 C ATOM 199 OE1 GLN A 13 -6.269 -9.804 9.239 1.00 0.00 O ATOM 200 NE2 GLN A 13 -8.196 -10.393 10.114 1.00 0.00 N ATOM 0 H GLN A 13 -8.110 -8.025 6.182 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.315 -7.345 7.865 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.018 -9.698 8.655 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.070 -9.586 6.907 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.190 -10.985 7.283 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.456 -9.414 7.030 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.186 -10.602 9.987 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.779 -10.446 11.043 1.00 0.00 H new ATOM 209 N ASP A 14 -7.363 -7.044 9.081 1.00 0.00 N ATOM 210 CA ASP A 14 -6.586 -6.663 10.259 1.00 0.00 C ATOM 211 C ASP A 14 -6.840 -5.203 10.618 1.00 0.00 C ATOM 212 O ASP A 14 -6.115 -4.618 11.423 1.00 0.00 O ATOM 213 CB ASP A 14 -5.096 -6.871 9.988 1.00 0.00 C ATOM 214 CG ASP A 14 -4.285 -6.495 11.223 1.00 0.00 C ATOM 215 OD1 ASP A 14 -4.114 -7.349 12.077 1.00 0.00 O ATOM 216 OD2 ASP A 14 -3.847 -5.360 11.296 1.00 0.00 O ATOM 0 H ASP A 14 -6.853 -6.982 8.200 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.895 -7.290 11.095 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.908 -7.911 9.722 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.784 -6.263 9.139 1.00 0.00 H new ATOM 221 N GLY A 15 -7.872 -4.620 10.017 1.00 0.00 N ATOM 222 CA GLY A 15 -8.213 -3.225 10.280 1.00 0.00 C ATOM 223 C GLY A 15 -7.363 -2.287 9.430 1.00 0.00 C ATOM 224 O GLY A 15 -7.753 -1.149 9.166 1.00 0.00 O ATOM 0 H GLY A 15 -8.484 -5.088 9.348 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.269 -3.058 10.067 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.062 -3.002 11.336 1.00 0.00 H new ATOM 228 N SER A 16 -6.201 -2.772 9.003 1.00 0.00 N ATOM 229 CA SER A 16 -5.302 -1.970 8.179 1.00 0.00 C ATOM 230 C SER A 16 -5.742 -2.010 6.720 1.00 0.00 C ATOM 231 O SER A 16 -6.837 -2.476 6.406 1.00 0.00 O ATOM 232 CB SER A 16 -3.874 -2.501 8.298 1.00 0.00 C ATOM 233 OG SER A 16 -3.476 -2.477 9.662 1.00 0.00 O ATOM 0 H SER A 16 -5.861 -3.711 9.212 1.00 0.00 H new ATOM 0 HA SER A 16 -5.335 -0.939 8.530 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.818 -3.518 7.909 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.196 -1.893 7.699 1.00 0.00 H new ATOM 0 HG SER A 16 -3.651 -3.351 10.069 1.00 0.00 H new ATOM 239 N LYS A 17 -4.882 -1.523 5.831 1.00 0.00 N ATOM 240 CA LYS A 17 -5.197 -1.516 4.407 1.00 0.00 C ATOM 241 C LYS A 17 -3.933 -1.313 3.579 1.00 0.00 C ATOM 242 O LYS A 17 -3.010 -0.614 3.997 1.00 0.00 O ATOM 243 CB LYS A 17 -6.206 -0.406 4.096 1.00 0.00 C ATOM 244 CG LYS A 17 -5.654 0.936 4.582 1.00 0.00 C ATOM 245 CD LYS A 17 -6.619 2.069 4.212 1.00 0.00 C ATOM 246 CE LYS A 17 -7.999 1.822 4.838 1.00 0.00 C ATOM 247 NZ LYS A 17 -7.839 1.194 6.180 1.00 0.00 N ATOM 0 H LYS A 17 -3.970 -1.132 6.068 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.634 -2.480 4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.399 -0.365 3.024 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.158 -0.618 4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.510 0.909 5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.677 1.119 4.135 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.221 3.022 4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.711 2.137 3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.541 2.763 4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.591 1.174 4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.695 1.363 6.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.694 0.170 6.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.017 1.610 6.662 1.00 0.00 H new ATOM 261 N VAL A 18 -3.896 -1.930 2.399 1.00 0.00 N ATOM 262 CA VAL A 18 -2.738 -1.819 1.502 1.00 0.00 C ATOM 263 C VAL A 18 -3.052 -0.850 0.354 1.00 0.00 C ATOM 264 O VAL A 18 -4.054 -1.006 -0.344 1.00 0.00 O ATOM 265 CB VAL A 18 -2.347 -3.219 0.921 1.00 0.00 C ATOM 266 CG1 VAL A 18 -0.904 -3.571 1.287 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.260 -4.309 1.488 1.00 0.00 C ATOM 0 H VAL A 18 -4.652 -2.512 2.039 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.896 -1.435 2.078 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.454 -3.166 -0.162 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.652 -4.548 0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.231 -2.818 0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.800 -3.598 2.372 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.974 -5.275 1.073 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.163 -4.337 2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.294 -4.092 1.222 1.00 0.00 H new ATOM 277 N HIS A 19 -2.172 0.135 0.154 1.00 0.00 N ATOM 278 CA HIS A 19 -2.337 1.114 -0.926 1.00 0.00 C ATOM 279 C HIS A 19 -1.157 0.989 -1.886 1.00 0.00 C ATOM 280 O HIS A 19 -0.003 1.169 -1.496 1.00 0.00 O ATOM 281 CB HIS A 19 -2.438 2.541 -0.343 1.00 0.00 C ATOM 282 CG HIS A 19 -1.069 3.151 -0.148 1.00 0.00 C ATOM 283 ND1 HIS A 19 -0.695 4.328 -0.775 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.020 2.757 0.591 1.00 0.00 C ATOM 285 CE1 HIS A 19 0.570 4.599 -0.409 1.00 0.00 C ATOM 286 NE2 HIS A 19 1.053 3.674 0.423 1.00 0.00 N ATOM 0 H HIS A 19 -1.339 0.276 0.725 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.260 0.918 -1.471 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.027 3.169 -1.012 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.964 2.510 0.611 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.274 4.888 -1.401 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.067 1.872 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.127 5.460 -0.747 1.00 0.00 H new ATOM 295 N VAL A 20 -1.451 0.625 -3.130 1.00 0.00 N ATOM 296 CA VAL A 20 -0.406 0.415 -4.131 1.00 0.00 C ATOM 297 C VAL A 20 -0.131 1.678 -4.947 1.00 0.00 C ATOM 298 O VAL A 20 -1.010 2.517 -5.140 1.00 0.00 O ATOM 299 CB VAL A 20 -0.812 -0.775 -5.036 1.00 0.00 C ATOM 300 CG1 VAL A 20 -1.725 -1.723 -4.238 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.553 -0.286 -6.295 1.00 0.00 C ATOM 0 H VAL A 20 -2.400 0.469 -3.470 1.00 0.00 H new ATOM 0 HA VAL A 20 0.529 0.178 -3.623 1.00 0.00 H new ATOM 0 HB VAL A 20 0.091 -1.297 -5.353 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.016 -2.564 -4.868 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.190 -2.093 -3.363 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.617 -1.185 -3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.826 -1.142 -6.912 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.454 0.252 -6.001 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.903 0.379 -6.864 1.00 0.00 H new ATOM 311 N PHE A 21 1.108 1.791 -5.420 1.00 0.00 N ATOM 312 CA PHE A 21 1.529 2.938 -6.219 1.00 0.00 C ATOM 313 C PHE A 21 1.351 2.646 -7.706 1.00 0.00 C ATOM 314 O PHE A 21 0.681 1.684 -8.083 1.00 0.00 O ATOM 315 CB PHE A 21 3.001 3.242 -5.934 1.00 0.00 C ATOM 316 CG PHE A 21 3.143 3.766 -4.522 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.045 2.885 -3.437 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.369 5.130 -4.300 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.176 3.369 -2.129 1.00 0.00 C ATOM 320 CE2 PHE A 21 3.499 5.613 -2.992 1.00 0.00 C ATOM 321 CZ PHE A 21 3.403 4.733 -1.907 1.00 0.00 C ATOM 0 H PHE A 21 1.840 1.099 -5.263 1.00 0.00 H new ATOM 0 HA PHE A 21 0.914 3.798 -5.953 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.601 2.341 -6.061 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.376 3.977 -6.646 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.869 1.833 -3.609 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.443 5.809 -5.137 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.102 2.690 -1.292 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.673 6.665 -2.820 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.504 5.106 -0.899 1.00 0.00 H new ATOM 331 N LYS A 22 1.960 3.477 -8.545 1.00 0.00 N ATOM 332 CA LYS A 22 1.865 3.292 -9.988 1.00 0.00 C ATOM 333 C LYS A 22 2.789 2.168 -10.441 1.00 0.00 C ATOM 334 O LYS A 22 2.652 1.645 -11.549 1.00 0.00 O ATOM 335 CB LYS A 22 2.243 4.589 -10.707 1.00 0.00 C ATOM 336 CG LYS A 22 1.888 4.473 -12.191 1.00 0.00 C ATOM 337 CD LYS A 22 2.108 5.823 -12.876 1.00 0.00 C ATOM 338 CE LYS A 22 1.815 5.690 -14.372 1.00 0.00 C ATOM 339 NZ LYS A 22 0.379 5.341 -14.567 1.00 0.00 N ATOM 0 H LYS A 22 2.520 4.278 -8.254 1.00 0.00 H new ATOM 0 HA LYS A 22 0.837 3.027 -10.237 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.715 5.432 -10.261 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.309 4.784 -10.591 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.504 3.708 -12.664 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.850 4.161 -12.304 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.458 6.578 -12.433 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.134 6.157 -12.724 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.046 6.624 -14.883 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.450 4.921 -14.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.098 5.561 -15.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.241 4.326 -14.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.205 5.892 -13.906 1.00 0.00 H new ATOM 353 N ASP A 23 3.730 1.798 -9.578 1.00 0.00 N ATOM 354 CA ASP A 23 4.673 0.733 -9.897 1.00 0.00 C ATOM 355 C ASP A 23 4.018 -0.633 -9.717 1.00 0.00 C ATOM 356 O ASP A 23 4.619 -1.666 -10.016 1.00 0.00 O ATOM 357 CB ASP A 23 5.903 0.834 -8.992 1.00 0.00 C ATOM 358 CG ASP A 23 6.613 2.163 -9.225 1.00 0.00 C ATOM 359 OD1 ASP A 23 7.351 2.257 -10.193 1.00 0.00 O ATOM 360 OD2 ASP A 23 6.407 3.069 -8.434 1.00 0.00 O ATOM 0 H ASP A 23 3.859 2.218 -8.657 1.00 0.00 H new ATOM 0 HA ASP A 23 4.978 0.844 -10.937 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.604 0.750 -7.947 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.584 0.008 -9.196 1.00 0.00 H new ATOM 365 N GLY A 24 2.782 -0.630 -9.229 1.00 0.00 N ATOM 366 CA GLY A 24 2.048 -1.874 -9.014 1.00 0.00 C ATOM 367 C GLY A 24 2.399 -2.494 -7.666 1.00 0.00 C ATOM 368 O GLY A 24 1.760 -3.453 -7.231 1.00 0.00 O ATOM 0 H GLY A 24 2.269 0.214 -8.976 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.976 -1.680 -9.060 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.279 -2.579 -9.813 1.00 0.00 H new ATOM 372 N LYS A 25 3.411 -1.942 -7.004 1.00 0.00 N ATOM 373 CA LYS A 25 3.823 -2.454 -5.702 1.00 0.00 C ATOM 374 C LYS A 25 2.830 -2.004 -4.634 1.00 0.00 C ATOM 375 O LYS A 25 2.277 -0.910 -4.717 1.00 0.00 O ATOM 376 CB LYS A 25 5.225 -1.926 -5.371 1.00 0.00 C ATOM 377 CG LYS A 25 6.271 -2.698 -6.179 1.00 0.00 C ATOM 378 CD LYS A 25 7.671 -2.239 -5.768 1.00 0.00 C ATOM 379 CE LYS A 25 8.701 -2.802 -6.749 1.00 0.00 C ATOM 380 NZ LYS A 25 10.043 -2.230 -6.443 1.00 0.00 N ATOM 0 H LYS A 25 3.956 -1.149 -7.343 1.00 0.00 H new ATOM 0 HA LYS A 25 3.844 -3.544 -5.727 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.287 -0.862 -5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.423 -2.034 -4.305 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.162 -3.769 -6.007 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.120 -2.530 -7.245 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.720 -1.150 -5.758 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.894 -2.577 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.732 -3.889 -6.676 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.415 -2.559 -7.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.719 -2.518 -7.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.980 -1.192 -6.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.367 -2.580 -5.519 1.00 0.00 H new ATOM 394 N MET A 26 2.610 -2.857 -3.638 1.00 0.00 N ATOM 395 CA MET A 26 1.669 -2.552 -2.556 1.00 0.00 C ATOM 396 C MET A 26 2.350 -1.754 -1.444 1.00 0.00 C ATOM 397 O MET A 26 3.464 -1.258 -1.608 1.00 0.00 O ATOM 398 CB MET A 26 1.112 -3.860 -1.981 1.00 0.00 C ATOM 399 CG MET A 26 0.058 -4.429 -2.928 1.00 0.00 C ATOM 400 SD MET A 26 -0.239 -6.166 -2.524 1.00 0.00 S ATOM 401 CE MET A 26 -1.028 -6.626 -4.085 1.00 0.00 C ATOM 0 H MET A 26 3.068 -3.765 -3.554 1.00 0.00 H new ATOM 0 HA MET A 26 0.858 -1.948 -2.964 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.918 -4.581 -1.843 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.674 -3.680 -0.999 1.00 0.00 H new ATOM 0 HG2 MET A 26 -0.868 -3.861 -2.842 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.394 -4.337 -3.961 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.705 -7.463 -3.917 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.590 -5.776 -4.473 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.265 -6.916 -4.807 1.00 0.00 H new ATOM 411 N GLY A 27 1.666 -1.637 -0.308 1.00 0.00 N ATOM 412 CA GLY A 27 2.217 -0.905 0.832 1.00 0.00 C ATOM 413 C GLY A 27 1.268 -0.940 2.030 1.00 0.00 C ATOM 414 O GLY A 27 0.191 -0.347 1.995 1.00 0.00 O ATOM 0 H GLY A 27 0.740 -2.034 -0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.177 -1.337 1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.405 0.130 0.545 1.00 0.00 H new ATOM 418 N MET A 28 1.676 -1.637 3.091 1.00 0.00 N ATOM 419 CA MET A 28 0.849 -1.736 4.294 1.00 0.00 C ATOM 420 C MET A 28 0.565 -0.355 4.871 1.00 0.00 C ATOM 421 O MET A 28 1.333 0.586 4.672 1.00 0.00 O ATOM 422 CB MET A 28 1.559 -2.555 5.381 1.00 0.00 C ATOM 423 CG MET A 28 1.779 -4.009 4.941 1.00 0.00 C ATOM 424 SD MET A 28 0.205 -4.820 4.532 1.00 0.00 S ATOM 425 CE MET A 28 -0.692 -4.511 6.075 1.00 0.00 C ATOM 0 H MET A 28 2.564 -2.136 3.143 1.00 0.00 H new ATOM 0 HA MET A 28 -0.081 -2.223 4.001 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.520 -2.096 5.614 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.967 -2.537 6.296 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.439 -4.033 4.074 1.00 0.00 H new ATOM 0 HG3 MET A 28 2.279 -4.561 5.737 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.391 -5.327 6.259 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.016 -4.446 6.901 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.242 -3.574 5.994 1.00 0.00 H new ATOM 435 N GLU A 29 -0.530 -0.253 5.615 1.00 0.00 N ATOM 436 CA GLU A 29 -0.901 1.000 6.259 1.00 0.00 C ATOM 437 C GLU A 29 -1.814 0.720 7.449 1.00 0.00 C ATOM 438 O GLU A 29 -2.998 0.426 7.278 1.00 0.00 O ATOM 439 CB GLU A 29 -1.618 1.916 5.264 1.00 0.00 C ATOM 440 CG GLU A 29 -1.881 3.274 5.917 1.00 0.00 C ATOM 441 CD GLU A 29 -2.317 4.284 4.861 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.592 4.452 3.894 1.00 0.00 O ATOM 443 OE2 GLU A 29 -3.371 4.875 5.035 1.00 0.00 O ATOM 0 H GLU A 29 -1.176 -1.023 5.787 1.00 0.00 H new ATOM 0 HA GLU A 29 0.005 1.497 6.607 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.011 2.043 4.368 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.559 1.464 4.950 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.653 3.177 6.680 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.980 3.626 6.419 1.00 0.00 H new ATOM 450 N ASN A 30 -1.256 0.807 8.654 1.00 0.00 N ATOM 451 CA ASN A 30 -2.033 0.552 9.867 1.00 0.00 C ATOM 452 C ASN A 30 -2.790 1.803 10.297 1.00 0.00 C ATOM 453 O ASN A 30 -2.373 2.925 10.007 1.00 0.00 O ATOM 454 CB ASN A 30 -1.103 0.091 10.995 1.00 0.00 C ATOM 455 CG ASN A 30 -0.121 1.197 11.369 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.433 2.381 11.243 1.00 0.00 O ATOM 457 ND2 ASN A 30 1.057 0.878 11.831 1.00 0.00 N ATOM 0 H ASN A 30 -0.279 1.049 8.818 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.758 -0.233 9.653 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.693 -0.189 11.868 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.555 -0.798 10.681 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.719 1.610 12.088 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.315 -0.103 11.935 1.00 0.00 H new ATOM 464 N LYS A 31 -3.908 1.603 10.989 1.00 0.00 N ATOM 465 CA LYS A 31 -4.719 2.722 11.455 1.00 0.00 C ATOM 466 C LYS A 31 -3.933 3.588 12.437 1.00 0.00 C ATOM 467 O LYS A 31 -4.418 4.626 12.887 1.00 0.00 O ATOM 468 CB LYS A 31 -6.010 2.205 12.114 1.00 0.00 C ATOM 469 CG LYS A 31 -5.732 1.636 13.518 1.00 0.00 C ATOM 470 CD LYS A 31 -4.653 0.553 13.445 1.00 0.00 C ATOM 471 CE LYS A 31 -4.639 -0.241 14.752 1.00 0.00 C ATOM 472 NZ LYS A 31 -4.357 0.679 15.889 1.00 0.00 N ATOM 0 H LYS A 31 -4.271 0.683 11.238 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.984 3.336 10.594 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.735 3.016 12.185 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.456 1.432 11.488 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.410 2.436 14.185 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.648 1.220 13.938 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.847 -0.113 12.604 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.677 1.008 13.273 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.599 -0.735 14.900 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.881 -1.023 14.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.130 0.123 16.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.550 1.290 15.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.194 1.268 16.075 1.00 0.00 H new ATOM 486 N PHE A 32 -2.723 3.150 12.770 1.00 0.00 N ATOM 487 CA PHE A 32 -1.886 3.890 13.707 1.00 0.00 C ATOM 488 C PHE A 32 -1.188 5.052 13.004 1.00 0.00 C ATOM 489 O PHE A 32 -0.256 5.646 13.543 1.00 0.00 O ATOM 490 CB PHE A 32 -0.839 2.947 14.322 1.00 0.00 C ATOM 491 CG PHE A 32 -0.332 3.522 15.627 1.00 0.00 C ATOM 492 CD1 PHE A 32 -1.177 3.560 16.744 1.00 0.00 C ATOM 493 CD2 PHE A 32 0.976 4.015 15.722 1.00 0.00 C ATOM 494 CE1 PHE A 32 -0.713 4.091 17.953 1.00 0.00 C ATOM 495 CE2 PHE A 32 1.438 4.546 16.931 1.00 0.00 C ATOM 496 CZ PHE A 32 0.593 4.583 18.047 1.00 0.00 C ATOM 0 H PHE A 32 -2.303 2.294 12.408 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.520 4.294 14.497 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.278 1.964 14.494 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.009 2.809 13.629 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.185 3.180 16.672 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.628 3.985 14.861 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.364 4.121 18.814 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.446 4.927 17.004 1.00 0.00 H new ATOM 0 HZ PHE A 32 0.950 4.992 18.981 1.00 0.00 H new ATOM 506 N GLY A 33 -1.650 5.371 11.799 1.00 0.00 N ATOM 507 CA GLY A 33 -1.064 6.464 11.033 1.00 0.00 C ATOM 508 C GLY A 33 0.347 6.115 10.574 1.00 0.00 C ATOM 509 O GLY A 33 1.092 6.980 10.114 1.00 0.00 O ATOM 0 H GLY A 33 -2.422 4.892 11.335 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.689 6.681 10.167 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.039 7.367 11.642 1.00 0.00 H new ATOM 513 N LYS A 34 0.708 4.838 10.701 1.00 0.00 N ATOM 514 CA LYS A 34 2.038 4.370 10.296 1.00 0.00 C ATOM 515 C LYS A 34 1.918 3.113 9.440 1.00 0.00 C ATOM 516 O LYS A 34 0.824 2.581 9.250 1.00 0.00 O ATOM 517 CB LYS A 34 2.885 4.061 11.535 1.00 0.00 C ATOM 518 CG LYS A 34 2.919 5.279 12.469 1.00 0.00 C ATOM 519 CD LYS A 34 3.786 6.391 11.864 1.00 0.00 C ATOM 520 CE LYS A 34 4.134 7.413 12.948 1.00 0.00 C ATOM 521 NZ LYS A 34 4.951 8.510 12.354 1.00 0.00 N ATOM 0 H LYS A 34 0.102 4.110 11.079 1.00 0.00 H new ATOM 0 HA LYS A 34 2.519 5.156 9.714 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.472 3.201 12.062 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.899 3.795 11.235 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.907 5.647 12.634 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.315 4.989 13.442 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.698 5.967 11.442 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.254 6.878 11.047 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.222 7.820 13.385 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.686 6.930 13.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.188 9.205 13.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.827 8.114 11.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.409 8.977 11.599 1.00 0.00 H new ATOM 535 N SER A 35 3.051 2.645 8.922 1.00 0.00 N ATOM 536 CA SER A 35 3.068 1.449 8.079 1.00 0.00 C ATOM 537 C SER A 35 3.293 0.198 8.920 1.00 0.00 C ATOM 538 O SER A 35 3.488 0.278 10.132 1.00 0.00 O ATOM 539 CB SER A 35 4.186 1.563 7.044 1.00 0.00 C ATOM 540 OG SER A 35 4.417 0.284 6.470 1.00 0.00 O ATOM 0 H SER A 35 3.966 3.072 9.069 1.00 0.00 H new ATOM 0 HA SER A 35 2.103 1.370 7.578 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.911 2.279 6.270 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.097 1.935 7.513 1.00 0.00 H new ATOM 0 HG SER A 35 3.844 0.170 5.683 1.00 0.00 H new ATOM 546 N MET A 36 3.275 -0.961 8.261 1.00 0.00 N ATOM 547 CA MET A 36 3.489 -2.236 8.944 1.00 0.00 C ATOM 548 C MET A 36 4.313 -3.156 8.043 1.00 0.00 C ATOM 549 O MET A 36 3.935 -3.430 6.906 1.00 0.00 O ATOM 550 CB MET A 36 2.127 -2.877 9.284 1.00 0.00 C ATOM 551 CG MET A 36 1.676 -2.452 10.686 1.00 0.00 C ATOM 552 SD MET A 36 2.757 -3.212 11.923 1.00 0.00 S ATOM 553 CE MET A 36 1.940 -2.530 13.388 1.00 0.00 C ATOM 0 H MET A 36 3.115 -1.043 7.257 1.00 0.00 H new ATOM 0 HA MET A 36 4.034 -2.075 9.874 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.382 -2.576 8.548 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.205 -3.963 9.233 1.00 0.00 H new ATOM 0 HG2 MET A 36 1.709 -1.366 10.777 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.643 -2.755 10.855 1.00 0.00 H new ATOM 0 HE1 MET A 36 2.348 -2.999 14.283 1.00 0.00 H new ATOM 0 HE2 MET A 36 2.110 -1.454 13.432 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.869 -2.726 13.332 1.00 0.00 H new ATOM 563 N ASN A 37 5.452 -3.609 8.553 1.00 0.00 N ATOM 564 CA ASN A 37 6.334 -4.474 7.779 1.00 0.00 C ATOM 565 C ASN A 37 5.675 -5.815 7.469 1.00 0.00 C ATOM 566 O ASN A 37 5.265 -6.542 8.373 1.00 0.00 O ATOM 567 CB ASN A 37 7.634 -4.713 8.549 1.00 0.00 C ATOM 568 CG ASN A 37 8.533 -5.668 7.772 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.274 -5.920 6.518 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 9.499 -6.199 8.321 1.00 0.00 N flip ATOM 0 H ASN A 37 5.785 -3.394 9.493 1.00 0.00 H new ATOM 0 HA ASN A 37 6.546 -3.972 6.835 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.149 -3.766 8.711 1.00 0.00 H new ATOM 0 HB3 ASN A 37 7.413 -5.128 9.532 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.701 -6.001 9.301 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.097 -6.836 7.796 1.00 0.00 H new ATOM 577 N MET A 38 5.601 -6.141 6.177 1.00 0.00 N ATOM 578 CA MET A 38 5.017 -7.409 5.731 1.00 0.00 C ATOM 579 C MET A 38 5.897 -8.018 4.626 1.00 0.00 C ATOM 580 O MET A 38 6.113 -7.374 3.600 1.00 0.00 O ATOM 581 CB MET A 38 3.602 -7.188 5.176 1.00 0.00 C ATOM 582 CG MET A 38 3.037 -8.541 4.736 1.00 0.00 C ATOM 583 SD MET A 38 1.251 -8.448 4.458 1.00 0.00 S ATOM 584 CE MET A 38 0.722 -8.762 6.158 1.00 0.00 C ATOM 0 H MET A 38 5.938 -5.545 5.421 1.00 0.00 H new ATOM 0 HA MET A 38 4.963 -8.084 6.585 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.963 -6.739 5.936 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.629 -6.497 4.334 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.533 -8.865 3.821 1.00 0.00 H new ATOM 0 HG3 MET A 38 3.250 -9.292 5.497 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.367 -8.748 6.209 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.087 -9.738 6.478 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.126 -7.990 6.813 1.00 0.00 H new ATOM 594 N PRO A 39 6.413 -9.222 4.791 1.00 0.00 N ATOM 595 CA PRO A 39 7.277 -9.853 3.751 1.00 0.00 C ATOM 596 C PRO A 39 6.454 -10.401 2.586 1.00 0.00 C ATOM 597 O PRO A 39 5.408 -11.018 2.787 1.00 0.00 O ATOM 598 CB PRO A 39 7.986 -10.977 4.514 1.00 0.00 C ATOM 599 CG PRO A 39 7.018 -11.383 5.576 1.00 0.00 C ATOM 600 CD PRO A 39 6.241 -10.114 5.957 1.00 0.00 C ATOM 0 HA PRO A 39 7.969 -9.146 3.294 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.226 -11.812 3.856 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.925 -10.631 4.945 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.343 -12.158 5.212 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.539 -11.795 6.441 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.189 -10.331 6.141 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.637 -9.662 6.866 1.00 0.00 H new ATOM 608 N GLU A 40 6.932 -10.163 1.371 1.00 0.00 N ATOM 609 CA GLU A 40 6.232 -10.630 0.182 1.00 0.00 C ATOM 610 C GLU A 40 5.821 -12.091 0.335 1.00 0.00 C ATOM 611 O GLU A 40 6.646 -12.949 0.648 1.00 0.00 O ATOM 612 CB GLU A 40 7.129 -10.473 -1.049 1.00 0.00 C ATOM 613 CG GLU A 40 8.394 -11.320 -0.879 1.00 0.00 C ATOM 614 CD GLU A 40 9.459 -10.874 -1.875 1.00 0.00 C ATOM 615 OE1 GLU A 40 10.203 -9.962 -1.549 1.00 0.00 O ATOM 616 OE2 GLU A 40 9.517 -11.450 -2.949 1.00 0.00 O ATOM 0 H GLU A 40 7.795 -9.653 1.184 1.00 0.00 H new ATOM 0 HA GLU A 40 5.333 -10.027 0.055 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.591 -10.782 -1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.397 -9.425 -1.184 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.773 -11.223 0.138 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.159 -12.373 -1.032 1.00 0.00 H new ATOM 623 N GLY A 41 4.535 -12.366 0.108 1.00 0.00 N ATOM 624 CA GLY A 41 4.008 -13.730 0.217 1.00 0.00 C ATOM 625 C GLY A 41 2.874 -13.806 1.234 1.00 0.00 C ATOM 626 O GLY A 41 2.024 -14.693 1.159 1.00 0.00 O ATOM 0 H GLY A 41 3.840 -11.666 -0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.649 -14.062 -0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.809 -14.409 0.510 1.00 0.00 H new ATOM 630 N LYS A 42 2.863 -12.875 2.182 1.00 0.00 N ATOM 631 CA LYS A 42 1.822 -12.862 3.203 1.00 0.00 C ATOM 632 C LYS A 42 0.487 -12.466 2.575 1.00 0.00 C ATOM 633 O LYS A 42 0.212 -11.289 2.346 1.00 0.00 O ATOM 634 CB LYS A 42 2.203 -11.885 4.338 1.00 0.00 C ATOM 635 CG LYS A 42 2.925 -12.638 5.476 1.00 0.00 C ATOM 636 CD LYS A 42 1.897 -13.217 6.454 1.00 0.00 C ATOM 637 CE LYS A 42 2.554 -14.306 7.309 1.00 0.00 C ATOM 638 NZ LYS A 42 3.658 -13.708 8.113 1.00 0.00 N ATOM 0 H LYS A 42 3.553 -12.129 2.265 1.00 0.00 H new ATOM 0 HA LYS A 42 1.724 -13.860 3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.848 -11.098 3.948 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.307 -11.400 4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.537 -13.439 5.062 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.598 -11.961 6.002 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.504 -12.427 7.094 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.052 -13.633 5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.815 -14.761 7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.943 -15.099 6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.946 -14.375 8.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.470 -13.509 7.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.330 -12.823 8.549 1.00 0.00 H new ATOM 652 N VAL A 43 -0.328 -13.474 2.301 1.00 0.00 N ATOM 653 CA VAL A 43 -1.637 -13.259 1.696 1.00 0.00 C ATOM 654 C VAL A 43 -2.523 -12.417 2.606 1.00 0.00 C ATOM 655 O VAL A 43 -2.747 -12.769 3.764 1.00 0.00 O ATOM 656 CB VAL A 43 -2.316 -14.606 1.437 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.510 -14.409 0.502 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.313 -15.566 0.792 1.00 0.00 C ATOM 0 H VAL A 43 -0.106 -14.452 2.488 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.495 -12.728 0.755 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.664 -15.024 2.382 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.991 -15.370 0.319 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.224 -13.727 0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.166 -13.990 -0.444 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.795 -16.526 0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.964 -15.147 -0.152 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.465 -15.709 1.461 1.00 0.00 H new ATOM 668 N MET A 44 -3.039 -11.312 2.070 1.00 0.00 N ATOM 669 CA MET A 44 -3.918 -10.431 2.837 1.00 0.00 C ATOM 670 C MET A 44 -5.351 -10.595 2.338 1.00 0.00 C ATOM 671 O MET A 44 -5.588 -10.675 1.134 1.00 0.00 O ATOM 672 CB MET A 44 -3.491 -8.967 2.675 1.00 0.00 C ATOM 673 CG MET A 44 -1.990 -8.797 2.942 1.00 0.00 C ATOM 674 SD MET A 44 -1.418 -7.233 2.214 1.00 0.00 S ATOM 675 CE MET A 44 -1.613 -7.675 0.471 1.00 0.00 C ATOM 0 H MET A 44 -2.865 -11.007 1.113 1.00 0.00 H new ATOM 0 HA MET A 44 -3.853 -10.700 3.891 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.725 -8.626 1.666 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.059 -8.341 3.363 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.798 -8.803 4.015 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.437 -9.633 2.515 1.00 0.00 H new ATOM 0 HE1 MET A 44 -1.029 -6.991 -0.145 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.263 -8.695 0.313 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.665 -7.605 0.193 1.00 0.00 H new ATOM 685 N GLU A 45 -6.307 -10.662 3.263 1.00 0.00 N ATOM 686 CA GLU A 45 -7.716 -10.830 2.891 1.00 0.00 C ATOM 687 C GLU A 45 -8.495 -9.540 3.112 1.00 0.00 C ATOM 688 O GLU A 45 -8.541 -9.015 4.226 1.00 0.00 O ATOM 689 CB GLU A 45 -8.340 -11.947 3.731 1.00 0.00 C ATOM 690 CG GLU A 45 -9.770 -12.208 3.253 1.00 0.00 C ATOM 691 CD GLU A 45 -10.362 -13.394 4.006 1.00 0.00 C ATOM 692 OE1 GLU A 45 -10.189 -13.451 5.212 1.00 0.00 O ATOM 693 OE2 GLU A 45 -10.978 -14.230 3.365 1.00 0.00 O ATOM 0 H GLU A 45 -6.137 -10.603 4.267 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.762 -11.089 1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.745 -12.856 3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.343 -11.666 4.784 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.384 -11.322 3.414 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.773 -12.408 2.182 1.00 0.00 H new ATOM 700 N THR A 46 -9.114 -9.035 2.049 1.00 0.00 N ATOM 701 CA THR A 46 -9.897 -7.807 2.144 1.00 0.00 C ATOM 702 C THR A 46 -11.268 -8.094 2.750 1.00 0.00 C ATOM 703 O THR A 46 -11.691 -9.246 2.833 1.00 0.00 O ATOM 704 CB THR A 46 -10.068 -7.189 0.758 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.029 -7.934 0.023 1.00 0.00 O ATOM 706 CG2 THR A 46 -8.726 -7.213 0.027 1.00 0.00 C ATOM 0 H THR A 46 -9.089 -9.453 1.119 1.00 0.00 H new ATOM 0 HA THR A 46 -9.366 -7.107 2.789 1.00 0.00 H new ATOM 0 HB THR A 46 -10.410 -6.159 0.854 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.377 -7.385 -0.711 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.843 -6.773 -0.963 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.992 -6.640 0.594 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.384 -8.243 -0.072 1.00 0.00 H new ATOM 714 N ARG A 47 -11.957 -7.039 3.169 1.00 0.00 N ATOM 715 CA ARG A 47 -13.280 -7.193 3.765 1.00 0.00 C ATOM 716 C ARG A 47 -14.199 -7.974 2.831 1.00 0.00 C ATOM 717 O ARG A 47 -15.042 -8.750 3.278 1.00 0.00 O ATOM 718 CB ARG A 47 -13.889 -5.820 4.060 1.00 0.00 C ATOM 719 CG ARG A 47 -14.019 -5.025 2.757 1.00 0.00 C ATOM 720 CD ARG A 47 -14.531 -3.618 3.068 1.00 0.00 C ATOM 721 NE ARG A 47 -14.351 -2.749 1.910 1.00 0.00 N ATOM 722 CZ ARG A 47 -14.694 -1.466 1.955 1.00 0.00 C ATOM 723 NH1 ARG A 47 -15.202 -0.963 3.045 1.00 0.00 N ATOM 724 NH2 ARG A 47 -14.523 -0.708 0.906 1.00 0.00 N ATOM 0 H ARG A 47 -11.626 -6.076 3.108 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.174 -7.746 4.698 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.868 -5.937 4.525 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -13.262 -5.277 4.768 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.053 -4.969 2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -14.704 -5.531 2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -15.586 -3.659 3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -13.996 -3.209 3.925 1.00 0.00 H new ATOM 0 HE ARG A 47 -13.955 -3.133 1.052 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -15.337 -1.554 3.865 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -15.465 0.022 3.078 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -14.126 -1.101 0.052 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -14.786 0.277 0.940 1.00 0.00 H new ATOM 738 N ASP A 48 -14.028 -7.761 1.530 1.00 0.00 N ATOM 739 CA ASP A 48 -14.846 -8.451 0.538 1.00 0.00 C ATOM 740 C ASP A 48 -14.335 -9.873 0.322 1.00 0.00 C ATOM 741 O ASP A 48 -14.933 -10.651 -0.422 1.00 0.00 O ATOM 742 CB ASP A 48 -14.814 -7.689 -0.787 1.00 0.00 C ATOM 743 CG ASP A 48 -15.750 -8.353 -1.793 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.950 -8.204 -1.644 1.00 0.00 O ATOM 745 OD2 ASP A 48 -15.248 -9.002 -2.697 1.00 0.00 O ATOM 0 H ASP A 48 -13.336 -7.121 1.140 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.871 -8.495 0.905 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -15.114 -6.653 -0.628 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -13.798 -7.670 -1.181 1.00 0.00 H new ATOM 750 N GLY A 49 -13.228 -10.203 0.978 1.00 0.00 N ATOM 751 CA GLY A 49 -12.645 -11.533 0.852 1.00 0.00 C ATOM 752 C GLY A 49 -11.830 -11.651 -0.431 1.00 0.00 C ATOM 753 O GLY A 49 -11.747 -12.725 -1.029 1.00 0.00 O ATOM 0 H GLY A 49 -12.720 -9.573 1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.008 -11.738 1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.436 -12.283 0.855 1.00 0.00 H new ATOM 757 N THR A 50 -11.227 -10.541 -0.852 1.00 0.00 N ATOM 758 CA THR A 50 -10.416 -10.532 -2.068 1.00 0.00 C ATOM 759 C THR A 50 -8.991 -10.976 -1.759 1.00 0.00 C ATOM 760 O THR A 50 -8.374 -10.496 -0.808 1.00 0.00 O ATOM 761 CB THR A 50 -10.399 -9.124 -2.671 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.733 -8.697 -2.910 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.623 -9.137 -3.987 1.00 0.00 C ATOM 0 H THR A 50 -11.284 -9.642 -0.373 1.00 0.00 H new ATOM 0 HA THR A 50 -10.853 -11.227 -2.785 1.00 0.00 H new ATOM 0 HB THR A 50 -9.916 -8.438 -1.975 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.724 -7.796 -3.294 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.613 -8.134 -4.413 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.599 -9.463 -3.803 1.00 0.00 H new ATOM 0 HG23 THR A 50 -10.102 -9.823 -4.685 1.00 0.00 H new ATOM 771 N LYS A 51 -8.470 -11.895 -2.568 1.00 0.00 N ATOM 772 CA LYS A 51 -7.113 -12.394 -2.367 1.00 0.00 C ATOM 773 C LYS A 51 -6.096 -11.453 -3.006 1.00 0.00 C ATOM 774 O LYS A 51 -6.089 -11.260 -4.221 1.00 0.00 O ATOM 775 CB LYS A 51 -6.974 -13.793 -2.975 1.00 0.00 C ATOM 776 CG LYS A 51 -5.620 -14.393 -2.579 1.00 0.00 C ATOM 777 CD LYS A 51 -5.422 -15.736 -3.292 1.00 0.00 C ATOM 778 CE LYS A 51 -6.473 -16.748 -2.817 1.00 0.00 C ATOM 779 NZ LYS A 51 -5.973 -18.130 -3.064 1.00 0.00 N ATOM 0 H LYS A 51 -8.962 -12.306 -3.362 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.919 -12.445 -1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.783 -14.434 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.056 -13.739 -4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.816 -13.707 -2.845 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.575 -14.533 -1.499 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.500 -15.598 -4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.421 -16.119 -3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.677 -16.607 -1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.413 -16.589 -3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -6.683 -18.819 -2.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -5.800 -18.260 -4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -5.087 -18.277 -2.540 1.00 0.00 H new ATOM 793 N ILE A 52 -5.236 -10.876 -2.170 1.00 0.00 N ATOM 794 CA ILE A 52 -4.201 -9.955 -2.640 1.00 0.00 C ATOM 795 C ILE A 52 -2.866 -10.311 -1.984 1.00 0.00 C ATOM 796 O ILE A 52 -2.768 -10.390 -0.760 1.00 0.00 O ATOM 797 CB ILE A 52 -4.592 -8.509 -2.289 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.267 -8.488 -0.925 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.582 -7.963 -3.317 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.456 -7.042 -0.455 1.00 0.00 C ATOM 0 H ILE A 52 -5.235 -11.030 -1.162 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.103 -10.041 -3.722 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.690 -7.896 -2.284 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.233 -8.990 -0.981 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.663 -9.038 -0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.850 -6.939 -3.056 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.124 -7.978 -4.306 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.479 -8.582 -3.323 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -5.940 -7.037 0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.484 -6.553 -0.381 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.079 -6.505 -1.171 1.00 0.00 H new ATOM 812 N ILE A 53 -1.845 -10.539 -2.810 1.00 0.00 N ATOM 813 CA ILE A 53 -0.518 -10.901 -2.307 1.00 0.00 C ATOM 814 C ILE A 53 0.335 -9.658 -2.092 1.00 0.00 C ATOM 815 O ILE A 53 0.337 -8.747 -2.916 1.00 0.00 O ATOM 816 CB ILE A 53 0.180 -11.831 -3.310 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.844 -12.816 -3.876 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.307 -12.598 -2.616 1.00 0.00 C ATOM 819 CD1 ILE A 53 -1.571 -13.537 -2.739 1.00 0.00 C ATOM 0 H ILE A 53 -1.910 -10.480 -3.826 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.639 -11.412 -1.352 1.00 0.00 H new ATOM 0 HB ILE A 53 0.606 -11.238 -4.119 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -1.564 -12.285 -4.498 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.344 -13.543 -4.516 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.796 -13.255 -3.335 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.035 -11.892 -2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.894 -13.194 -1.802 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.297 -14.235 -3.156 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -0.848 -14.084 -2.134 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -2.087 -12.806 -2.116 1.00 0.00 H new ATOM 831 N MET A 54 1.067 -9.639 -0.987 1.00 0.00 N ATOM 832 CA MET A 54 1.932 -8.508 -0.674 1.00 0.00 C ATOM 833 C MET A 54 3.063 -8.413 -1.699 1.00 0.00 C ATOM 834 O MET A 54 3.998 -9.211 -1.683 1.00 0.00 O ATOM 835 CB MET A 54 2.505 -8.664 0.743 1.00 0.00 C ATOM 836 CG MET A 54 3.261 -7.393 1.150 1.00 0.00 C ATOM 837 SD MET A 54 2.093 -6.062 1.536 1.00 0.00 S ATOM 838 CE MET A 54 3.141 -4.676 1.029 1.00 0.00 C ATOM 0 H MET A 54 1.080 -10.389 -0.295 1.00 0.00 H new ATOM 0 HA MET A 54 1.347 -7.589 -0.716 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.699 -8.859 1.450 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.176 -9.523 0.780 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.889 -7.597 2.017 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.924 -7.082 0.342 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.650 -3.737 1.284 1.00 0.00 H new ATOM 0 HE2 MET A 54 4.099 -4.736 1.545 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.306 -4.719 -0.048 1.00 0.00 H new ATOM 848 N LYS A 55 2.958 -7.433 -2.596 1.00 0.00 N ATOM 849 CA LYS A 55 3.965 -7.233 -3.641 1.00 0.00 C ATOM 850 C LYS A 55 4.973 -6.169 -3.227 1.00 0.00 C ATOM 851 O LYS A 55 6.177 -6.320 -3.429 1.00 0.00 O ATOM 852 CB LYS A 55 3.284 -6.779 -4.937 1.00 0.00 C ATOM 853 CG LYS A 55 2.540 -7.955 -5.565 1.00 0.00 C ATOM 854 CD LYS A 55 1.747 -7.472 -6.783 1.00 0.00 C ATOM 855 CE LYS A 55 0.730 -8.540 -7.186 1.00 0.00 C ATOM 856 NZ LYS A 55 -0.030 -8.076 -8.382 1.00 0.00 N ATOM 0 H LYS A 55 2.187 -6.765 -2.621 1.00 0.00 H new ATOM 0 HA LYS A 55 4.483 -8.180 -3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.589 -5.966 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.027 -6.392 -5.634 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.248 -8.728 -5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.866 -8.404 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.236 -6.538 -6.550 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.423 -7.267 -7.613 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.240 -9.478 -7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.046 -8.736 -6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.722 -8.802 -8.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.528 -7.191 -8.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.629 -7.910 -9.169 1.00 0.00 H new ATOM 870 N GLY A 56 4.460 -5.075 -2.676 1.00 0.00 N ATOM 871 CA GLY A 56 5.303 -3.958 -2.264 1.00 0.00 C ATOM 872 C GLY A 56 5.760 -4.083 -0.815 1.00 0.00 C ATOM 873 O GLY A 56 5.261 -3.375 0.059 1.00 0.00 O ATOM 0 H GLY A 56 3.464 -4.937 -2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.176 -3.905 -2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.754 -3.025 -2.390 1.00 0.00 H new ATOM 877 N ASN A 57 6.721 -4.963 -0.561 1.00 0.00 N ATOM 878 CA ASN A 57 7.231 -5.127 0.794 1.00 0.00 C ATOM 879 C ASN A 57 8.035 -3.894 1.191 1.00 0.00 C ATOM 880 O ASN A 57 8.326 -3.676 2.366 1.00 0.00 O ATOM 881 CB ASN A 57 8.115 -6.372 0.890 1.00 0.00 C ATOM 882 CG ASN A 57 8.588 -6.554 2.329 1.00 0.00 C ATOM 883 OD1 ASN A 57 8.003 -5.886 3.289 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 9.512 -7.327 2.588 1.00 0.00 N flip ATOM 0 H ASN A 57 7.156 -5.564 -1.261 1.00 0.00 H new ATOM 0 HA ASN A 57 6.387 -5.247 1.473 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.559 -7.251 0.565 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.973 -6.274 0.224 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.967 -7.847 1.838 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.822 -7.447 3.552 1.00 0.00 H new ATOM 891 N GLU A 58 8.383 -3.085 0.193 1.00 0.00 N ATOM 892 CA GLU A 58 9.148 -1.867 0.435 1.00 0.00 C ATOM 893 C GLU A 58 8.227 -0.758 0.930 1.00 0.00 C ATOM 894 O GLU A 58 8.167 0.322 0.344 1.00 0.00 O ATOM 895 CB GLU A 58 9.845 -1.422 -0.851 1.00 0.00 C ATOM 896 CG GLU A 58 10.769 -2.536 -1.344 1.00 0.00 C ATOM 897 CD GLU A 58 11.378 -2.152 -2.689 1.00 0.00 C ATOM 898 OE1 GLU A 58 11.727 -0.995 -2.850 1.00 0.00 O ATOM 899 OE2 GLU A 58 11.486 -3.021 -3.537 1.00 0.00 O ATOM 0 H GLU A 58 8.148 -3.251 -0.786 1.00 0.00 H new ATOM 0 HA GLU A 58 9.900 -2.072 1.197 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.104 -1.185 -1.615 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.419 -0.513 -0.670 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.560 -2.713 -0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.210 -3.467 -1.441 1.00 0.00 H new ATOM 906 N ILE A 59 7.510 -1.038 2.012 1.00 0.00 N ATOM 907 CA ILE A 59 6.586 -0.067 2.587 1.00 0.00 C ATOM 908 C ILE A 59 7.238 1.311 2.698 1.00 0.00 C ATOM 909 O ILE A 59 6.559 2.308 2.948 1.00 0.00 O ATOM 910 CB ILE A 59 6.145 -0.543 3.975 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.364 -1.078 4.731 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.106 -1.660 3.831 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.001 -1.314 6.201 1.00 0.00 C ATOM 0 H ILE A 59 7.550 -1.928 2.508 1.00 0.00 H new ATOM 0 HA ILE A 59 5.719 0.017 1.931 1.00 0.00 H new ATOM 0 HB ILE A 59 5.705 0.290 4.524 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.705 -2.009 4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.188 -0.368 4.660 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.794 -1.997 4.820 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.240 -1.284 3.286 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.543 -2.496 3.285 1.00 0.00 H new ATOM 0 HD11 ILE A 59 7.872 -1.695 6.734 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.681 -0.375 6.652 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.191 -2.041 6.264 1.00 0.00 H new ATOM 925 N PHE A 60 8.551 1.363 2.513 1.00 0.00 N ATOM 926 CA PHE A 60 9.273 2.627 2.599 1.00 0.00 C ATOM 927 C PHE A 60 8.582 3.699 1.763 1.00 0.00 C ATOM 928 O PHE A 60 8.663 4.889 2.074 1.00 0.00 O ATOM 929 CB PHE A 60 10.711 2.442 2.108 1.00 0.00 C ATOM 930 CG PHE A 60 11.464 1.560 3.073 1.00 0.00 C ATOM 931 CD1 PHE A 60 12.024 2.109 4.233 1.00 0.00 C ATOM 932 CD2 PHE A 60 11.603 0.192 2.809 1.00 0.00 C ATOM 933 CE1 PHE A 60 12.723 1.291 5.129 1.00 0.00 C ATOM 934 CE2 PHE A 60 12.302 -0.626 3.704 1.00 0.00 C ATOM 935 CZ PHE A 60 12.862 -0.076 4.864 1.00 0.00 C ATOM 0 H PHE A 60 9.134 0.553 2.304 1.00 0.00 H new ATOM 0 HA PHE A 60 9.283 2.947 3.641 1.00 0.00 H new ATOM 0 HB2 PHE A 60 10.712 1.995 1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 60 11.205 3.410 2.023 1.00 0.00 H new ATOM 0 HD1 PHE A 60 11.917 3.164 4.437 1.00 0.00 H new ATOM 0 HD2 PHE A 60 11.171 -0.232 1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 60 13.154 1.715 6.024 1.00 0.00 H new ATOM 0 HE2 PHE A 60 12.410 -1.681 3.500 1.00 0.00 H new ATOM 0 HZ PHE A 60 13.401 -0.707 5.554 1.00 0.00 H new ATOM 945 N ARG A 61 7.905 3.275 0.701 1.00 0.00 N ATOM 946 CA ARG A 61 7.206 4.214 -0.172 1.00 0.00 C ATOM 947 C ARG A 61 6.187 5.031 0.618 1.00 0.00 C ATOM 948 O ARG A 61 6.159 6.258 0.525 1.00 0.00 O ATOM 949 CB ARG A 61 6.493 3.456 -1.294 1.00 0.00 C ATOM 950 CG ARG A 61 7.499 2.584 -2.056 1.00 0.00 C ATOM 951 CD ARG A 61 8.526 3.464 -2.783 1.00 0.00 C ATOM 952 NE ARG A 61 9.106 2.732 -3.904 1.00 0.00 N ATOM 953 CZ ARG A 61 10.108 3.245 -4.613 1.00 0.00 C ATOM 954 NH1 ARG A 61 10.587 4.420 -4.311 1.00 0.00 N ATOM 955 NH2 ARG A 61 10.610 2.572 -5.611 1.00 0.00 N ATOM 0 H ARG A 61 7.825 2.296 0.425 1.00 0.00 H new ATOM 0 HA ARG A 61 7.943 4.893 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.701 2.834 -0.878 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.019 4.161 -1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.009 1.916 -1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.974 1.956 -2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 61 8.047 4.375 -3.142 1.00 0.00 H new ATOM 0 HD3 ARG A 61 9.311 3.768 -2.091 1.00 0.00 H new ATOM 0 HE ARG A 61 8.738 1.813 -4.148 1.00 0.00 H new ATOM 0 HH11 ARG A 61 10.193 4.946 -3.531 1.00 0.00 H new ATOM 0 HH12 ARG A 61 11.355 4.813 -4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 61 10.234 1.654 -5.847 1.00 0.00 H new ATOM 0 HH22 ARG A 61 11.378 2.964 -6.155 1.00 0.00 H new ATOM 969 N LEU A 62 5.351 4.347 1.393 1.00 0.00 N ATOM 970 CA LEU A 62 4.338 5.031 2.189 1.00 0.00 C ATOM 971 C LEU A 62 4.994 6.015 3.154 1.00 0.00 C ATOM 972 O LEU A 62 4.623 7.187 3.212 1.00 0.00 O ATOM 973 CB LEU A 62 3.510 4.005 2.974 1.00 0.00 C ATOM 974 CG LEU A 62 2.544 4.711 3.940 1.00 0.00 C ATOM 975 CD1 LEU A 62 1.732 5.781 3.194 1.00 0.00 C ATOM 976 CD2 LEU A 62 1.586 3.674 4.540 1.00 0.00 C ATOM 0 H LEU A 62 5.354 3.331 1.487 1.00 0.00 H new ATOM 0 HA LEU A 62 3.682 5.584 1.517 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.947 3.379 2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.174 3.346 3.533 1.00 0.00 H new ATOM 0 HG LEU A 62 3.119 5.192 4.732 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.052 6.273 3.890 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.410 6.519 2.766 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.157 5.311 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.898 4.168 5.226 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.020 3.196 3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.158 2.920 5.080 1.00 0.00 H new