USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 458 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 35 ASN : amide:sc= -3.01 X(o=-3.3,f=-3!) USER MOD Set 1.2: A 37 THR OG1 : rot -170:sc= -0.266 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 100:sc= -0.619 USER MOD Single : A 24 THR OG1 : rot -95:sc= 0.884 USER MOD Single : A 25 MET CE :methyl 153:sc= -3.29 (180deg=-5.52!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -3.06! USER MOD Single : A 38 ASN : amide:sc= -0.771 K(o=-0.77,f=-4.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0162) USER MOD Single : A 47 ASN : amide:sc= -3.25! C(o=-3.2!,f=-2.8!) USER MOD Single : A 50 GLN : amide:sc= -4.47! C(o=-4.5!,f=-1.9!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -163:sc= -0.0728 (180deg=-0.491) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 8 1.865 15.203 0.619 1.00 75.15 N ATOM 104 CA LEU A 8 0.652 15.797 1.170 1.00 11.15 C ATOM 105 C LEU A 8 0.037 16.791 0.190 1.00 63.31 C ATOM 106 O LEU A 8 0.748 17.456 -0.563 1.00 42.42 O ATOM 107 CB LEU A 8 0.960 16.496 2.496 1.00 63.31 C ATOM 108 CG LEU A 8 0.337 15.871 3.745 1.00 63.02 C ATOM 109 CD1 LEU A 8 0.552 14.365 3.753 1.00 43.54 C ATOM 110 CD2 LEU A 8 0.918 16.501 5.003 1.00 53.05 C ATOM 0 HA LEU A 8 -0.067 14.997 1.345 1.00 11.15 H new ATOM 0 HB2 LEU A 8 2.042 16.521 2.628 1.00 63.31 H new ATOM 0 HB3 LEU A 8 0.623 17.530 2.425 1.00 63.31 H new ATOM 0 HG LEU A 8 -0.736 16.064 3.728 1.00 63.02 H new ATOM 0 HD11 LEU A 8 0.102 13.938 4.649 1.00 43.54 H new ATOM 0 HD12 LEU A 8 0.088 13.927 2.870 1.00 43.54 H new ATOM 0 HD13 LEU A 8 1.621 14.150 3.746 1.00 43.54 H new ATOM 0 HD21 LEU A 8 0.463 16.044 5.882 1.00 53.05 H new ATOM 0 HD22 LEU A 8 1.996 16.339 5.026 1.00 53.05 H new ATOM 0 HD23 LEU A 8 0.712 17.571 5.003 1.00 53.05 H new ATOM 122 N VAL A 9 -1.288 16.887 0.206 1.00 54.31 N ATOM 123 CA VAL A 9 -1.999 17.802 -0.679 1.00 51.23 C ATOM 124 C VAL A 9 -3.284 18.307 -0.032 1.00 22.42 C ATOM 125 O VAL A 9 -3.729 17.776 0.987 1.00 63.42 O ATOM 126 CB VAL A 9 -2.343 17.130 -2.022 1.00 14.12 C ATOM 127 CG1 VAL A 9 -1.079 16.657 -2.722 1.00 63.10 C ATOM 128 CG2 VAL A 9 -3.308 15.974 -1.806 1.00 60.23 C ATOM 0 H VAL A 9 -1.891 16.342 0.822 1.00 54.31 H new ATOM 0 HA VAL A 9 -1.333 18.645 -0.863 1.00 51.23 H new ATOM 0 HB VAL A 9 -2.830 17.865 -2.663 1.00 14.12 H new ATOM 0 HG11 VAL A 9 -1.342 16.185 -3.669 1.00 63.10 H new ATOM 0 HG12 VAL A 9 -0.427 17.510 -2.911 1.00 63.10 H new ATOM 0 HG13 VAL A 9 -0.561 15.937 -2.089 1.00 63.10 H new ATOM 0 HG21 VAL A 9 -3.541 15.510 -2.765 1.00 60.23 H new ATOM 0 HG22 VAL A 9 -2.850 15.236 -1.148 1.00 60.23 H new ATOM 0 HG23 VAL A 9 -4.226 16.346 -1.351 1.00 60.23 H new ATOM 138 N LEU A 10 -3.876 19.335 -0.629 1.00 35.51 N ATOM 139 CA LEU A 10 -5.112 19.912 -0.111 1.00 31.30 C ATOM 140 C LEU A 10 -6.263 19.702 -1.089 1.00 73.34 C ATOM 141 O LEU A 10 -6.085 19.801 -2.303 1.00 33.50 O ATOM 142 CB LEU A 10 -4.926 21.405 0.162 1.00 45.34 C ATOM 143 CG LEU A 10 -4.377 21.772 1.541 1.00 13.40 C ATOM 144 CD1 LEU A 10 -5.473 21.684 2.592 1.00 52.42 C ATOM 145 CD2 LEU A 10 -3.210 20.869 1.909 1.00 65.43 C ATOM 0 H LEU A 10 -3.521 19.786 -1.472 1.00 35.51 H new ATOM 0 HA LEU A 10 -5.356 19.406 0.823 1.00 31.30 H new ATOM 0 HB2 LEU A 10 -4.254 21.811 -0.594 1.00 45.34 H new ATOM 0 HB3 LEU A 10 -5.888 21.900 0.033 1.00 45.34 H new ATOM 0 HG LEU A 10 -4.017 22.800 1.505 1.00 13.40 H new ATOM 0 HD11 LEU A 10 -5.064 21.949 3.567 1.00 52.42 H new ATOM 0 HD12 LEU A 10 -6.278 22.373 2.337 1.00 52.42 H new ATOM 0 HD13 LEU A 10 -5.864 20.667 2.626 1.00 52.42 H new ATOM 0 HD21 LEU A 10 -2.833 21.145 2.894 1.00 65.43 H new ATOM 0 HD22 LEU A 10 -3.544 19.832 1.926 1.00 65.43 H new ATOM 0 HD23 LEU A 10 -2.416 20.982 1.171 1.00 65.43 H new ATOM 157 N ALA A 11 -7.444 19.413 -0.552 1.00 53.44 N ATOM 158 CA ALA A 11 -8.626 19.194 -1.378 1.00 24.13 C ATOM 159 C ALA A 11 -9.084 20.491 -2.036 1.00 31.31 C ATOM 160 O ALA A 11 -9.626 21.377 -1.374 1.00 75.13 O ATOM 161 CB ALA A 11 -9.749 18.597 -0.543 1.00 12.41 C ATOM 0 H ALA A 11 -7.608 19.325 0.451 1.00 53.44 H new ATOM 0 HA ALA A 11 -8.362 18.491 -2.168 1.00 24.13 H new ATOM 0 HB1 ALA A 11 -10.625 18.439 -1.172 1.00 12.41 H new ATOM 0 HB2 ALA A 11 -9.425 17.644 -0.126 1.00 12.41 H new ATOM 0 HB3 ALA A 11 -10.003 19.280 0.267 1.00 12.41 H new ATOM 167 N LEU A 12 -8.863 20.596 -3.341 1.00 44.45 N ATOM 168 CA LEU A 12 -9.253 21.786 -4.090 1.00 3.32 C ATOM 169 C LEU A 12 -10.750 21.780 -4.381 1.00 61.21 C ATOM 170 O LEU A 12 -11.370 22.834 -4.519 1.00 53.35 O ATOM 171 CB LEU A 12 -8.467 21.869 -5.400 1.00 11.42 C ATOM 172 CG LEU A 12 -8.487 23.223 -6.110 1.00 13.42 C ATOM 173 CD1 LEU A 12 -7.269 23.374 -7.007 1.00 63.21 C ATOM 174 CD2 LEU A 12 -9.768 23.384 -6.915 1.00 52.24 C ATOM 0 H LEU A 12 -8.416 19.872 -3.903 1.00 44.45 H new ATOM 0 HA LEU A 12 -9.024 22.660 -3.480 1.00 3.32 H new ATOM 0 HB2 LEU A 12 -7.430 21.604 -5.195 1.00 11.42 H new ATOM 0 HB3 LEU A 12 -8.859 21.117 -6.084 1.00 11.42 H new ATOM 0 HG LEU A 12 -8.455 24.008 -5.354 1.00 13.42 H new ATOM 0 HD11 LEU A 12 -7.301 24.344 -7.504 1.00 63.21 H new ATOM 0 HD12 LEU A 12 -6.363 23.304 -6.405 1.00 63.21 H new ATOM 0 HD13 LEU A 12 -7.269 22.582 -7.756 1.00 63.21 H new ATOM 0 HD21 LEU A 12 -9.765 24.353 -7.414 1.00 52.24 H new ATOM 0 HD22 LEU A 12 -9.831 22.592 -7.661 1.00 52.24 H new ATOM 0 HD23 LEU A 12 -10.627 23.322 -6.247 1.00 52.24 H new ATOM 186 N TYR A 13 -11.325 20.586 -4.471 1.00 24.42 N ATOM 187 CA TYR A 13 -12.749 20.442 -4.746 1.00 33.34 C ATOM 188 C TYR A 13 -13.359 19.334 -3.893 1.00 34.34 C ATOM 189 O TYR A 13 -12.802 18.242 -3.782 1.00 60.42 O ATOM 190 CB TYR A 13 -12.976 20.143 -6.228 1.00 74.34 C ATOM 191 CG TYR A 13 -14.395 19.732 -6.553 1.00 41.20 C ATOM 192 CD1 TYR A 13 -15.474 20.504 -6.140 1.00 0.12 C ATOM 193 CD2 TYR A 13 -14.656 18.572 -7.272 1.00 15.42 C ATOM 194 CE1 TYR A 13 -16.772 20.133 -6.433 1.00 61.24 C ATOM 195 CE2 TYR A 13 -15.951 18.194 -7.571 1.00 41.21 C ATOM 196 CZ TYR A 13 -17.005 18.977 -7.150 1.00 11.44 C ATOM 197 OH TYR A 13 -18.296 18.603 -7.445 1.00 11.34 O ATOM 0 H TYR A 13 -10.826 19.704 -4.357 1.00 24.42 H new ATOM 0 HA TYR A 13 -13.239 21.382 -4.493 1.00 33.34 H new ATOM 0 HB2 TYR A 13 -12.720 21.027 -6.812 1.00 74.34 H new ATOM 0 HB3 TYR A 13 -12.297 19.349 -6.538 1.00 74.34 H new ATOM 0 HD1 TYR A 13 -15.295 21.410 -5.580 1.00 0.12 H new ATOM 0 HD2 TYR A 13 -13.833 17.956 -7.603 1.00 15.42 H new ATOM 0 HE1 TYR A 13 -17.599 20.744 -6.103 1.00 61.24 H new ATOM 0 HE2 TYR A 13 -16.137 17.290 -8.132 1.00 41.21 H new ATOM 0 HH TYR A 13 -18.286 17.767 -7.956 1.00 11.34 H new ATOM 207 N ASP A 14 -14.508 19.623 -3.292 1.00 13.51 N ATOM 208 CA ASP A 14 -15.197 18.652 -2.450 1.00 1.43 C ATOM 209 C ASP A 14 -15.613 17.429 -3.260 1.00 74.20 C ATOM 210 O ASP A 14 -16.674 17.418 -3.886 1.00 24.20 O ATOM 211 CB ASP A 14 -16.425 19.290 -1.798 1.00 40.34 C ATOM 212 CG ASP A 14 -16.612 18.850 -0.360 1.00 32.50 C ATOM 213 OD1 ASP A 14 -16.142 19.568 0.547 1.00 24.31 O ATOM 214 OD2 ASP A 14 -17.230 17.787 -0.141 1.00 70.22 O ATOM 0 H ASP A 14 -14.982 20.523 -3.372 1.00 13.51 H new ATOM 0 HA ASP A 14 -14.507 18.331 -1.670 1.00 1.43 H new ATOM 0 HB2 ASP A 14 -16.329 20.375 -1.833 1.00 40.34 H new ATOM 0 HB3 ASP A 14 -17.314 19.030 -2.373 1.00 40.34 H new ATOM 219 N TYR A 15 -14.772 16.401 -3.245 1.00 10.14 N ATOM 220 CA TYR A 15 -15.051 15.174 -3.981 1.00 21.12 C ATOM 221 C TYR A 15 -15.670 14.120 -3.068 1.00 22.31 C ATOM 222 O TYR A 15 -15.155 13.842 -1.985 1.00 40.11 O ATOM 223 CB TYR A 15 -13.768 14.629 -4.611 1.00 3.34 C ATOM 224 CG TYR A 15 -13.934 14.205 -6.052 1.00 63.22 C ATOM 225 CD1 TYR A 15 -13.583 15.057 -7.092 1.00 70.34 C ATOM 226 CD2 TYR A 15 -14.442 12.953 -6.374 1.00 60.53 C ATOM 227 CE1 TYR A 15 -13.733 14.674 -8.411 1.00 75.42 C ATOM 228 CE2 TYR A 15 -14.595 12.560 -7.690 1.00 45.41 C ATOM 229 CZ TYR A 15 -14.239 13.424 -8.705 1.00 11.32 C ATOM 230 OH TYR A 15 -14.391 13.038 -10.017 1.00 21.02 O ATOM 0 H TYR A 15 -13.891 16.393 -2.731 1.00 10.14 H new ATOM 0 HA TYR A 15 -15.764 15.409 -4.771 1.00 21.12 H new ATOM 0 HB2 TYR A 15 -12.992 15.392 -4.553 1.00 3.34 H new ATOM 0 HB3 TYR A 15 -13.421 13.776 -4.028 1.00 3.34 H new ATOM 0 HD1 TYR A 15 -13.186 16.036 -6.865 1.00 70.34 H new ATOM 0 HD2 TYR A 15 -14.722 12.275 -5.582 1.00 60.53 H new ATOM 0 HE1 TYR A 15 -13.456 15.349 -9.207 1.00 75.42 H new ATOM 0 HE2 TYR A 15 -14.991 11.582 -7.923 1.00 45.41 H new ATOM 0 HH TYR A 15 -14.758 12.130 -10.050 1.00 21.02 H new ATOM 240 N GLN A 16 -16.777 13.536 -3.515 1.00 12.13 N ATOM 241 CA GLN A 16 -17.467 12.512 -2.739 1.00 0.44 C ATOM 242 C GLN A 16 -17.101 11.116 -3.232 1.00 55.44 C ATOM 243 O GLN A 16 -17.259 10.132 -2.511 1.00 52.20 O ATOM 244 CB GLN A 16 -18.981 12.715 -2.820 1.00 30.33 C ATOM 245 CG GLN A 16 -19.673 12.675 -1.467 1.00 14.21 C ATOM 246 CD GLN A 16 -20.653 13.817 -1.279 1.00 72.42 C ATOM 247 OE1 GLN A 16 -21.731 13.829 -1.875 1.00 2.22 O ATOM 248 NE2 GLN A 16 -20.284 14.784 -0.448 1.00 23.44 N ATOM 0 H GLN A 16 -17.215 13.754 -4.410 1.00 12.13 H new ATOM 0 HA GLN A 16 -17.151 12.604 -1.700 1.00 0.44 H new ATOM 0 HB2 GLN A 16 -19.186 13.674 -3.295 1.00 30.33 H new ATOM 0 HB3 GLN A 16 -19.409 11.944 -3.461 1.00 30.33 H new ATOM 0 HG2 GLN A 16 -20.201 11.727 -1.361 1.00 14.21 H new ATOM 0 HG3 GLN A 16 -18.922 12.712 -0.678 1.00 14.21 H new ATOM 0 HE21 GLN A 16 -19.382 14.733 0.025 1.00 23.44 H new ATOM 0 HE22 GLN A 16 -20.903 15.578 -0.282 1.00 23.44 H new ATOM 257 N GLU A 17 -16.613 11.040 -4.466 1.00 71.45 N ATOM 258 CA GLU A 17 -16.227 9.763 -5.056 1.00 43.22 C ATOM 259 C GLU A 17 -17.437 8.846 -5.210 1.00 42.43 C ATOM 260 O GLU A 17 -18.523 9.144 -4.713 1.00 31.22 O ATOM 261 CB GLU A 17 -15.162 9.080 -4.196 1.00 21.04 C ATOM 262 CG GLU A 17 -13.993 9.984 -3.841 1.00 53.33 C ATOM 263 CD GLU A 17 -13.217 10.440 -5.062 1.00 34.12 C ATOM 264 OE1 GLU A 17 -12.295 11.267 -4.903 1.00 22.31 O ATOM 265 OE2 GLU A 17 -13.532 9.971 -6.175 1.00 73.42 O ATOM 0 H GLU A 17 -16.476 11.846 -5.076 1.00 71.45 H new ATOM 0 HA GLU A 17 -15.814 9.960 -6.045 1.00 43.22 H new ATOM 0 HB2 GLU A 17 -15.625 8.721 -3.277 1.00 21.04 H new ATOM 0 HB3 GLU A 17 -14.786 8.205 -4.726 1.00 21.04 H new ATOM 0 HG2 GLU A 17 -14.364 10.857 -3.304 1.00 53.33 H new ATOM 0 HG3 GLU A 17 -13.321 9.455 -3.165 1.00 53.33 H new ATOM 272 N LYS A 18 -17.241 7.730 -5.904 1.00 14.03 N ATOM 273 CA LYS A 18 -18.315 6.768 -6.124 1.00 65.12 C ATOM 274 C LYS A 18 -17.751 5.373 -6.376 1.00 34.10 C ATOM 275 O LYS A 18 -18.402 4.533 -6.997 1.00 55.25 O ATOM 276 CB LYS A 18 -19.180 7.201 -7.309 1.00 54.43 C ATOM 277 CG LYS A 18 -20.641 7.414 -6.950 1.00 3.21 C ATOM 278 CD LYS A 18 -20.979 8.892 -6.841 1.00 25.44 C ATOM 279 CE LYS A 18 -21.075 9.544 -8.211 1.00 52.21 C ATOM 280 NZ LYS A 18 -21.871 10.802 -8.172 1.00 1.34 N ATOM 0 H LYS A 18 -16.349 7.469 -6.324 1.00 14.03 H new ATOM 0 HA LYS A 18 -18.931 6.736 -5.225 1.00 65.12 H new ATOM 0 HB2 LYS A 18 -18.778 8.126 -7.723 1.00 54.43 H new ATOM 0 HB3 LYS A 18 -19.113 6.446 -8.092 1.00 54.43 H new ATOM 0 HG2 LYS A 18 -21.274 6.950 -7.706 1.00 3.21 H new ATOM 0 HG3 LYS A 18 -20.860 6.919 -6.004 1.00 3.21 H new ATOM 0 HD2 LYS A 18 -21.925 9.012 -6.313 1.00 25.44 H new ATOM 0 HD3 LYS A 18 -20.217 9.398 -6.249 1.00 25.44 H new ATOM 0 HE2 LYS A 18 -20.073 9.760 -8.582 1.00 52.21 H new ATOM 0 HE3 LYS A 18 -21.532 8.847 -8.914 1.00 52.21 H new ATOM 0 HZ1 LYS A 18 -21.913 11.216 -9.125 1.00 1.34 H new ATOM 0 HZ2 LYS A 18 -22.835 10.593 -7.843 1.00 1.34 H new ATOM 0 HZ3 LYS A 18 -21.422 11.477 -7.521 1.00 1.34 H new ATOM 294 N SER A 19 -16.539 5.132 -5.888 1.00 44.31 N ATOM 295 CA SER A 19 -15.887 3.839 -6.063 1.00 11.35 C ATOM 296 C SER A 19 -14.927 3.555 -4.911 1.00 73.02 C ATOM 297 O SER A 19 -14.460 4.461 -4.221 1.00 22.23 O ATOM 298 CB SER A 19 -15.132 3.800 -7.392 1.00 50.25 C ATOM 299 OG SER A 19 -15.712 2.861 -8.281 1.00 32.01 O ATOM 0 H SER A 19 -15.988 5.815 -5.368 1.00 44.31 H new ATOM 0 HA SER A 19 -16.658 3.069 -6.069 1.00 11.35 H new ATOM 0 HB2 SER A 19 -15.140 4.790 -7.848 1.00 50.25 H new ATOM 0 HB3 SER A 19 -14.089 3.540 -7.214 1.00 50.25 H new ATOM 0 HG SER A 19 -16.283 3.330 -8.925 1.00 32.01 H new ATOM 305 N PRO A 20 -14.626 2.265 -4.698 1.00 43.52 N ATOM 306 CA PRO A 20 -13.719 1.830 -3.632 1.00 2.31 C ATOM 307 C PRO A 20 -12.272 2.225 -3.905 1.00 5.34 C ATOM 308 O PRO A 20 -11.471 2.364 -2.979 1.00 72.24 O ATOM 309 CB PRO A 20 -13.868 0.307 -3.639 1.00 62.23 C ATOM 310 CG PRO A 20 -14.302 -0.024 -5.025 1.00 74.52 C ATOM 311 CD PRO A 20 -15.146 1.133 -5.482 1.00 53.15 C ATOM 0 HA PRO A 20 -13.964 2.291 -2.675 1.00 2.31 H new ATOM 0 HB2 PRO A 20 -12.927 -0.184 -3.391 1.00 62.23 H new ATOM 0 HB3 PRO A 20 -14.603 -0.022 -2.905 1.00 62.23 H new ATOM 0 HG2 PRO A 20 -13.442 -0.163 -5.680 1.00 74.52 H new ATOM 0 HG3 PRO A 20 -14.871 -0.954 -5.044 1.00 74.52 H new ATOM 0 HD2 PRO A 20 -15.045 1.306 -6.553 1.00 53.15 H new ATOM 0 HD3 PRO A 20 -16.204 0.961 -5.286 1.00 53.15 H new ATOM 319 N ARG A 21 -11.942 2.406 -5.179 1.00 74.25 N ATOM 320 CA ARG A 21 -10.591 2.784 -5.573 1.00 43.44 C ATOM 321 C ARG A 21 -10.440 4.302 -5.610 1.00 11.42 C ATOM 322 O ARG A 21 -9.482 4.827 -6.176 1.00 25.42 O ATOM 323 CB ARG A 21 -10.252 2.195 -6.944 1.00 22.54 C ATOM 324 CG ARG A 21 -10.645 3.091 -8.107 1.00 22.24 C ATOM 325 CD ARG A 21 -10.796 2.297 -9.395 1.00 42.51 C ATOM 326 NE ARG A 21 -11.973 2.707 -10.155 1.00 55.33 N ATOM 327 CZ ARG A 21 -13.201 2.267 -9.903 1.00 11.13 C ATOM 328 NH1 ARG A 21 -13.411 1.408 -8.915 1.00 3.23 N ATOM 329 NH2 ARG A 21 -14.222 2.687 -10.639 1.00 72.50 N ATOM 0 H ARG A 21 -12.593 2.297 -5.957 1.00 74.25 H new ATOM 0 HA ARG A 21 -9.899 2.384 -4.832 1.00 43.44 H new ATOM 0 HB2 ARG A 21 -9.180 2.001 -6.992 1.00 22.54 H new ATOM 0 HB3 ARG A 21 -10.755 1.234 -7.051 1.00 22.54 H new ATOM 0 HG2 ARG A 21 -11.583 3.596 -7.878 1.00 22.24 H new ATOM 0 HG3 ARG A 21 -9.890 3.866 -8.242 1.00 22.24 H new ATOM 0 HD2 ARG A 21 -9.905 2.428 -10.008 1.00 42.51 H new ATOM 0 HD3 ARG A 21 -10.868 1.235 -9.160 1.00 42.51 H new ATOM 0 HE ARG A 21 -11.846 3.368 -10.922 1.00 55.33 H new ATOM 0 HH11 ARG A 21 -12.629 1.084 -8.346 1.00 3.23 H new ATOM 0 HH12 ARG A 21 -14.355 1.072 -8.724 1.00 3.23 H new ATOM 0 HH21 ARG A 21 -14.065 3.348 -11.399 1.00 72.50 H new ATOM 0 HH22 ARG A 21 -15.164 2.348 -10.444 1.00 72.50 H new ATOM 343 N GLU A 22 -11.394 5.001 -5.003 1.00 10.44 N ATOM 344 CA GLU A 22 -11.367 6.459 -4.967 1.00 72.14 C ATOM 345 C GLU A 22 -11.159 6.965 -3.543 1.00 14.01 C ATOM 346 O GLU A 22 -11.347 6.226 -2.576 1.00 53.40 O ATOM 347 CB GLU A 22 -12.667 7.029 -5.538 1.00 73.03 C ATOM 348 CG GLU A 22 -12.723 7.016 -7.057 1.00 23.13 C ATOM 349 CD GLU A 22 -14.029 7.563 -7.598 1.00 13.14 C ATOM 350 OE1 GLU A 22 -15.085 6.956 -7.323 1.00 33.53 O ATOM 351 OE2 GLU A 22 -13.996 8.598 -8.295 1.00 72.05 O ATOM 0 H GLU A 22 -12.195 4.582 -4.530 1.00 10.44 H new ATOM 0 HA GLU A 22 -10.531 6.796 -5.579 1.00 72.14 H new ATOM 0 HB2 GLU A 22 -13.508 6.456 -5.147 1.00 73.03 H new ATOM 0 HB3 GLU A 22 -12.789 8.054 -5.187 1.00 73.03 H new ATOM 0 HG2 GLU A 22 -11.895 7.605 -7.452 1.00 23.13 H new ATOM 0 HG3 GLU A 22 -12.586 5.995 -7.413 1.00 23.13 H new ATOM 358 N VAL A 23 -10.770 8.230 -3.421 1.00 44.15 N ATOM 359 CA VAL A 23 -10.536 8.836 -2.116 1.00 54.32 C ATOM 360 C VAL A 23 -11.386 10.089 -1.932 1.00 64.04 C ATOM 361 O VAL A 23 -11.172 11.102 -2.600 1.00 22.32 O ATOM 362 CB VAL A 23 -9.053 9.203 -1.924 1.00 64.45 C ATOM 363 CG1 VAL A 23 -8.888 10.179 -0.770 1.00 34.13 C ATOM 364 CG2 VAL A 23 -8.220 7.950 -1.697 1.00 32.11 C ATOM 0 H VAL A 23 -10.610 8.855 -4.211 1.00 44.15 H new ATOM 0 HA VAL A 23 -10.818 8.095 -1.368 1.00 54.32 H new ATOM 0 HB VAL A 23 -8.697 9.690 -2.832 1.00 64.45 H new ATOM 0 HG11 VAL A 23 -7.833 10.426 -0.650 1.00 34.13 H new ATOM 0 HG12 VAL A 23 -9.452 11.088 -0.979 1.00 34.13 H new ATOM 0 HG13 VAL A 23 -9.260 9.724 0.148 1.00 34.13 H new ATOM 0 HG21 VAL A 23 -7.174 8.227 -1.563 1.00 32.11 H new ATOM 0 HG22 VAL A 23 -8.575 7.433 -0.805 1.00 32.11 H new ATOM 0 HG23 VAL A 23 -8.313 7.290 -2.560 1.00 32.11 H new ATOM 374 N THR A 24 -12.351 10.014 -1.022 1.00 13.44 N ATOM 375 CA THR A 24 -13.234 11.142 -0.750 1.00 30.34 C ATOM 376 C THR A 24 -12.504 12.239 0.017 1.00 54.03 C ATOM 377 O THR A 24 -11.916 11.988 1.068 1.00 43.50 O ATOM 378 CB THR A 24 -14.472 10.704 0.056 1.00 4.35 C ATOM 379 OG1 THR A 24 -15.220 9.734 -0.684 1.00 34.24 O ATOM 380 CG2 THR A 24 -15.358 11.898 0.378 1.00 4.31 C ATOM 0 H THR A 24 -12.542 9.184 -0.460 1.00 13.44 H new ATOM 0 HA THR A 24 -13.557 11.531 -1.716 1.00 30.34 H new ATOM 0 HB THR A 24 -14.131 10.262 0.992 1.00 4.35 H new ATOM 0 HG1 THR A 24 -15.939 10.182 -1.177 1.00 34.24 H new ATOM 0 HG21 THR A 24 -16.226 11.564 0.947 1.00 4.31 H new ATOM 0 HG22 THR A 24 -14.794 12.621 0.967 1.00 4.31 H new ATOM 0 HG23 THR A 24 -15.690 12.365 -0.549 1.00 4.31 H new ATOM 388 N MET A 25 -12.548 13.456 -0.516 1.00 62.33 N ATOM 389 CA MET A 25 -11.892 14.592 0.120 1.00 44.11 C ATOM 390 C MET A 25 -12.844 15.779 0.228 1.00 63.00 C ATOM 391 O MET A 25 -13.753 15.935 -0.587 1.00 72.11 O ATOM 392 CB MET A 25 -10.644 14.995 -0.668 1.00 63.54 C ATOM 393 CG MET A 25 -10.954 15.675 -1.992 1.00 0.13 C ATOM 394 SD MET A 25 -10.585 14.630 -3.414 1.00 25.13 S ATOM 395 CE MET A 25 -9.375 15.636 -4.269 1.00 5.55 C ATOM 0 H MET A 25 -13.031 13.680 -1.386 1.00 62.33 H new ATOM 0 HA MET A 25 -11.597 14.292 1.126 1.00 44.11 H new ATOM 0 HB2 MET A 25 -10.040 15.666 -0.057 1.00 63.54 H new ATOM 0 HB3 MET A 25 -10.041 14.107 -0.858 1.00 63.54 H new ATOM 0 HG2 MET A 25 -12.008 15.954 -2.015 1.00 0.13 H new ATOM 0 HG3 MET A 25 -10.379 16.598 -2.065 1.00 0.13 H new ATOM 0 HE1 MET A 25 -8.716 14.994 -4.853 1.00 5.55 H new ATOM 0 HE2 MET A 25 -9.886 16.333 -4.934 1.00 5.55 H new ATOM 0 HE3 MET A 25 -8.786 16.194 -3.541 1.00 5.55 H new ATOM 405 N LYS A 26 -12.629 16.614 1.239 1.00 31.43 N ATOM 406 CA LYS A 26 -13.467 17.787 1.454 1.00 10.41 C ATOM 407 C LYS A 26 -12.681 19.070 1.204 1.00 42.31 C ATOM 408 O LYS A 26 -11.616 19.282 1.785 1.00 32.11 O ATOM 409 CB LYS A 26 -14.024 17.788 2.880 1.00 70.25 C ATOM 410 CG LYS A 26 -15.539 17.706 2.940 1.00 35.34 C ATOM 411 CD LYS A 26 -16.151 19.020 3.396 1.00 73.21 C ATOM 412 CE LYS A 26 -16.620 18.945 4.841 1.00 75.02 C ATOM 413 NZ LYS A 26 -17.828 19.784 5.076 1.00 73.21 N ATOM 0 H LYS A 26 -11.881 16.500 1.923 1.00 31.43 H new ATOM 0 HA LYS A 26 -14.295 17.745 0.747 1.00 10.41 H new ATOM 0 HB2 LYS A 26 -13.601 16.946 3.427 1.00 70.25 H new ATOM 0 HB3 LYS A 26 -13.697 18.695 3.388 1.00 70.25 H new ATOM 0 HG2 LYS A 26 -15.929 17.444 1.957 1.00 35.34 H new ATOM 0 HG3 LYS A 26 -15.834 16.910 3.623 1.00 35.34 H new ATOM 0 HD2 LYS A 26 -15.418 19.820 3.291 1.00 73.21 H new ATOM 0 HD3 LYS A 26 -16.993 19.273 2.752 1.00 73.21 H new ATOM 0 HE2 LYS A 26 -16.842 17.909 5.098 1.00 75.02 H new ATOM 0 HE3 LYS A 26 -15.817 19.272 5.501 1.00 75.02 H new ATOM 0 HZ1 LYS A 26 -18.116 19.706 6.072 1.00 73.21 H new ATOM 0 HZ2 LYS A 26 -17.610 20.777 4.855 1.00 73.21 H new ATOM 0 HZ3 LYS A 26 -18.603 19.456 4.465 1.00 73.21 H new ATOM 427 N LYS A 27 -13.212 19.925 0.337 1.00 74.05 N ATOM 428 CA LYS A 27 -12.563 21.189 0.011 1.00 64.01 C ATOM 429 C LYS A 27 -11.973 21.835 1.260 1.00 4.14 C ATOM 430 O LYS A 27 -12.700 22.360 2.102 1.00 53.52 O ATOM 431 CB LYS A 27 -13.561 22.144 -0.647 1.00 45.35 C ATOM 432 CG LYS A 27 -12.909 23.356 -1.291 1.00 63.23 C ATOM 433 CD LYS A 27 -13.945 24.306 -1.868 1.00 62.10 C ATOM 434 CE LYS A 27 -14.427 23.842 -3.234 1.00 41.31 C ATOM 435 NZ LYS A 27 -15.337 24.836 -3.868 1.00 3.41 N ATOM 0 H LYS A 27 -14.092 19.765 -0.153 1.00 74.05 H new ATOM 0 HA LYS A 27 -11.752 20.983 -0.688 1.00 64.01 H new ATOM 0 HB2 LYS A 27 -14.126 21.601 -1.404 1.00 45.35 H new ATOM 0 HB3 LYS A 27 -14.276 22.482 0.103 1.00 45.35 H new ATOM 0 HG2 LYS A 27 -12.305 23.881 -0.551 1.00 63.23 H new ATOM 0 HG3 LYS A 27 -12.233 23.030 -2.081 1.00 63.23 H new ATOM 0 HD2 LYS A 27 -14.793 24.378 -1.187 1.00 62.10 H new ATOM 0 HD3 LYS A 27 -13.517 25.305 -1.952 1.00 62.10 H new ATOM 0 HE2 LYS A 27 -13.568 23.670 -3.883 1.00 41.31 H new ATOM 0 HE3 LYS A 27 -14.945 22.889 -3.132 1.00 41.31 H new ATOM 0 HZ1 LYS A 27 -15.644 24.483 -4.797 1.00 3.41 H new ATOM 0 HZ2 LYS A 27 -16.169 24.982 -3.261 1.00 3.41 H new ATOM 0 HZ3 LYS A 27 -14.835 25.739 -3.989 1.00 3.41 H new ATOM 449 N GLY A 28 -10.648 21.794 1.374 1.00 74.42 N ATOM 450 CA GLY A 28 -9.984 22.380 2.523 1.00 63.21 C ATOM 451 C GLY A 28 -9.494 21.334 3.505 1.00 45.30 C ATOM 452 O GLY A 28 -9.322 21.619 4.690 1.00 21.45 O ATOM 0 H GLY A 28 -10.024 21.365 0.691 1.00 74.42 H new ATOM 0 HA2 GLY A 28 -9.139 22.980 2.184 1.00 63.21 H new ATOM 0 HA3 GLY A 28 -10.672 23.056 3.030 1.00 63.21 H new ATOM 456 N ASP A 29 -9.269 20.121 3.012 1.00 11.31 N ATOM 457 CA ASP A 29 -8.796 19.029 3.855 1.00 54.12 C ATOM 458 C ASP A 29 -7.389 18.601 3.450 1.00 32.34 C ATOM 459 O ASP A 29 -6.796 19.170 2.534 1.00 71.35 O ATOM 460 CB ASP A 29 -9.751 17.838 3.765 1.00 31.53 C ATOM 461 CG ASP A 29 -11.115 18.143 4.354 1.00 64.24 C ATOM 462 OD1 ASP A 29 -11.800 17.193 4.789 1.00 45.22 O ATOM 463 OD2 ASP A 29 -11.497 19.331 4.380 1.00 45.24 O ATOM 0 H ASP A 29 -9.406 19.869 2.033 1.00 11.31 H new ATOM 0 HA ASP A 29 -8.766 19.384 4.885 1.00 54.12 H new ATOM 0 HB2 ASP A 29 -9.866 17.547 2.721 1.00 31.53 H new ATOM 0 HB3 ASP A 29 -9.315 16.986 4.287 1.00 31.53 H new ATOM 468 N ILE A 30 -6.861 17.596 4.141 1.00 61.22 N ATOM 469 CA ILE A 30 -5.524 17.092 3.853 1.00 22.23 C ATOM 470 C ILE A 30 -5.525 15.572 3.724 1.00 0.42 C ATOM 471 O ILE A 30 -6.187 14.873 4.492 1.00 13.53 O ATOM 472 CB ILE A 30 -4.520 17.502 4.947 1.00 33.03 C ATOM 473 CG1 ILE A 30 -3.542 18.547 4.407 1.00 63.45 C ATOM 474 CG2 ILE A 30 -3.771 16.283 5.462 1.00 25.54 C ATOM 475 CD1 ILE A 30 -2.436 17.957 3.559 1.00 52.21 C ATOM 0 H ILE A 30 -7.338 17.115 4.904 1.00 61.22 H new ATOM 0 HA ILE A 30 -5.218 17.535 2.905 1.00 22.23 H new ATOM 0 HB ILE A 30 -5.071 17.943 5.778 1.00 33.03 H new ATOM 0 HG12 ILE A 30 -4.093 19.277 3.814 1.00 63.45 H new ATOM 0 HG13 ILE A 30 -3.099 19.086 5.245 1.00 63.45 H new ATOM 0 HG21 ILE A 30 -3.065 16.589 6.234 1.00 25.54 H new ATOM 0 HG22 ILE A 30 -4.481 15.570 5.881 1.00 25.54 H new ATOM 0 HG23 ILE A 30 -3.229 15.815 4.640 1.00 25.54 H new ATOM 0 HD11 ILE A 30 -1.780 18.755 3.210 1.00 52.21 H new ATOM 0 HD12 ILE A 30 -1.860 17.248 4.154 1.00 52.21 H new ATOM 0 HD13 ILE A 30 -2.870 17.443 2.702 1.00 52.21 H new ATOM 487 N LEU A 31 -4.778 15.067 2.749 1.00 21.42 N ATOM 488 CA LEU A 31 -4.690 13.629 2.520 1.00 74.43 C ATOM 489 C LEU A 31 -3.236 13.184 2.396 1.00 15.32 C ATOM 490 O LEU A 31 -2.349 13.994 2.124 1.00 71.53 O ATOM 491 CB LEU A 31 -5.462 13.246 1.255 1.00 3.13 C ATOM 492 CG LEU A 31 -5.826 14.397 0.317 1.00 3.41 C ATOM 493 CD1 LEU A 31 -5.983 13.894 -1.109 1.00 45.34 C ATOM 494 CD2 LEU A 31 -7.100 15.084 0.785 1.00 12.55 C ATOM 0 H LEU A 31 -4.225 15.631 2.104 1.00 21.42 H new ATOM 0 HA LEU A 31 -5.133 13.122 3.377 1.00 74.43 H new ATOM 0 HB2 LEU A 31 -4.868 12.522 0.696 1.00 3.13 H new ATOM 0 HB3 LEU A 31 -6.381 12.742 1.553 1.00 3.13 H new ATOM 0 HG LEU A 31 -5.016 15.126 0.336 1.00 3.41 H new ATOM 0 HD11 LEU A 31 -6.242 14.727 -1.762 1.00 45.34 H new ATOM 0 HD12 LEU A 31 -5.046 13.449 -1.443 1.00 45.34 H new ATOM 0 HD13 LEU A 31 -6.774 13.145 -1.146 1.00 45.34 H new ATOM 0 HD21 LEU A 31 -7.344 15.901 0.105 1.00 12.55 H new ATOM 0 HD22 LEU A 31 -7.919 14.364 0.796 1.00 12.55 H new ATOM 0 HD23 LEU A 31 -6.952 15.480 1.790 1.00 12.55 H new ATOM 506 N THR A 32 -2.999 11.892 2.596 1.00 21.44 N ATOM 507 CA THR A 32 -1.653 11.339 2.507 1.00 74.14 C ATOM 508 C THR A 32 -1.417 10.686 1.150 1.00 62.33 C ATOM 509 O THR A 32 -1.997 9.644 0.841 1.00 25.42 O ATOM 510 CB THR A 32 -1.397 10.300 3.615 1.00 14.51 C ATOM 511 OG1 THR A 32 -2.020 10.721 4.834 1.00 51.41 O ATOM 512 CG2 THR A 32 0.094 10.108 3.842 1.00 24.20 C ATOM 0 H THR A 32 -3.722 11.208 2.821 1.00 21.44 H new ATOM 0 HA THR A 32 -0.960 12.171 2.633 1.00 74.14 H new ATOM 0 HB THR A 32 -1.825 9.349 3.298 1.00 14.51 H new ATOM 0 HG1 THR A 32 -1.854 10.055 5.533 1.00 51.41 H new ATOM 0 HG21 THR A 32 0.250 9.370 4.629 1.00 24.20 H new ATOM 0 HG22 THR A 32 0.561 9.760 2.920 1.00 24.20 H new ATOM 0 HG23 THR A 32 0.542 11.056 4.140 1.00 24.20 H new ATOM 520 N LEU A 33 -0.562 11.303 0.342 1.00 3.32 N ATOM 521 CA LEU A 33 -0.247 10.781 -0.983 1.00 74.11 C ATOM 522 C LEU A 33 0.404 9.405 -0.886 1.00 12.02 C ATOM 523 O LEU A 33 1.169 9.132 0.040 1.00 10.52 O ATOM 524 CB LEU A 33 0.679 11.745 -1.726 1.00 63.22 C ATOM 525 CG LEU A 33 -0.007 12.799 -2.596 1.00 63.33 C ATOM 526 CD1 LEU A 33 -0.531 12.173 -3.879 1.00 71.32 C ATOM 527 CD2 LEU A 33 -1.135 13.471 -1.829 1.00 14.52 C ATOM 0 H LEU A 33 -0.074 12.166 0.582 1.00 3.32 H new ATOM 0 HA LEU A 33 -1.180 10.683 -1.538 1.00 74.11 H new ATOM 0 HB2 LEU A 33 1.301 12.258 -0.992 1.00 63.22 H new ATOM 0 HB3 LEU A 33 1.348 11.160 -2.358 1.00 63.22 H new ATOM 0 HG LEU A 33 0.728 13.559 -2.861 1.00 63.33 H new ATOM 0 HD11 LEU A 33 -1.016 12.938 -4.485 1.00 71.32 H new ATOM 0 HD12 LEU A 33 0.299 11.739 -4.437 1.00 71.32 H new ATOM 0 HD13 LEU A 33 -1.252 11.392 -3.635 1.00 71.32 H new ATOM 0 HD21 LEU A 33 -1.612 14.218 -2.464 1.00 14.52 H new ATOM 0 HD22 LEU A 33 -1.871 12.723 -1.534 1.00 14.52 H new ATOM 0 HD23 LEU A 33 -0.732 13.955 -0.939 1.00 14.52 H new ATOM 539 N LEU A 34 0.097 8.542 -1.848 1.00 21.22 N ATOM 540 CA LEU A 34 0.654 7.194 -1.872 1.00 62.24 C ATOM 541 C LEU A 34 1.461 6.961 -3.146 1.00 0.22 C ATOM 542 O LEU A 34 2.660 6.690 -3.092 1.00 12.41 O ATOM 543 CB LEU A 34 -0.465 6.156 -1.767 1.00 41.23 C ATOM 544 CG LEU A 34 -0.744 5.609 -0.367 1.00 1.41 C ATOM 545 CD1 LEU A 34 -2.171 5.093 -0.270 1.00 61.42 C ATOM 546 CD2 LEU A 34 0.248 4.510 -0.016 1.00 43.21 C ATOM 0 H LEU A 34 -0.534 8.751 -2.621 1.00 21.22 H new ATOM 0 HA LEU A 34 1.321 7.088 -1.016 1.00 62.24 H new ATOM 0 HB2 LEU A 34 -1.383 6.601 -2.151 1.00 41.23 H new ATOM 0 HB3 LEU A 34 -0.219 5.319 -2.420 1.00 41.23 H new ATOM 0 HG LEU A 34 -0.624 6.421 0.350 1.00 1.41 H new ATOM 0 HD11 LEU A 34 -2.351 4.708 0.734 1.00 61.42 H new ATOM 0 HD12 LEU A 34 -2.867 5.906 -0.477 1.00 61.42 H new ATOM 0 HD13 LEU A 34 -2.319 4.295 -0.997 1.00 61.42 H new ATOM 0 HD21 LEU A 34 0.034 4.133 0.984 1.00 43.21 H new ATOM 0 HD22 LEU A 34 0.161 3.697 -0.737 1.00 43.21 H new ATOM 0 HD23 LEU A 34 1.261 4.912 -0.043 1.00 43.21 H new ATOM 558 N ASN A 35 0.795 7.071 -4.291 1.00 32.14 N ATOM 559 CA ASN A 35 1.450 6.874 -5.578 1.00 45.14 C ATOM 560 C ASN A 35 2.059 8.179 -6.084 1.00 23.42 C ATOM 561 O ASN A 35 3.280 8.332 -6.121 1.00 40.32 O ATOM 562 CB ASN A 35 0.453 6.333 -6.604 1.00 61.55 C ATOM 563 CG ASN A 35 1.085 6.113 -7.965 1.00 64.03 C ATOM 564 OD1 ASN A 35 0.502 6.451 -8.995 1.00 53.01 O ATOM 565 ND2 ASN A 35 2.285 5.544 -7.975 1.00 61.31 N ATOM 0 H ASN A 35 -0.198 7.296 -4.353 1.00 32.14 H new ATOM 0 HA ASN A 35 2.251 6.148 -5.442 1.00 45.14 H new ATOM 0 HB2 ASN A 35 0.039 5.392 -6.243 1.00 61.55 H new ATOM 0 HB3 ASN A 35 -0.379 7.031 -6.701 1.00 61.55 H new ATOM 0 HD21 ASN A 35 2.760 5.371 -8.861 1.00 61.31 H new ATOM 0 HD22 ASN A 35 2.732 5.280 -7.097 1.00 61.31 H new ATOM 572 N SER A 36 1.200 9.115 -6.471 1.00 53.51 N ATOM 573 CA SER A 36 1.652 10.406 -6.977 1.00 63.14 C ATOM 574 C SER A 36 2.364 10.245 -8.317 1.00 71.53 C ATOM 575 O SER A 36 3.093 11.134 -8.758 1.00 63.41 O ATOM 576 CB SER A 36 2.588 11.074 -5.968 1.00 15.13 C ATOM 577 OG SER A 36 1.963 12.188 -5.354 1.00 0.31 O ATOM 0 H SER A 36 0.186 9.004 -6.444 1.00 53.51 H new ATOM 0 HA SER A 36 0.776 11.038 -7.123 1.00 63.14 H new ATOM 0 HB2 SER A 36 2.882 10.352 -5.206 1.00 15.13 H new ATOM 0 HB3 SER A 36 3.500 11.396 -6.471 1.00 15.13 H new ATOM 0 HG SER A 36 2.580 12.597 -4.712 1.00 0.31 H new ATOM 583 N THR A 37 2.147 9.102 -8.962 1.00 14.21 N ATOM 584 CA THR A 37 2.767 8.822 -10.251 1.00 32.14 C ATOM 585 C THR A 37 1.798 9.089 -11.397 1.00 31.12 C ATOM 586 O THR A 37 2.204 9.507 -12.480 1.00 72.54 O ATOM 587 CB THR A 37 3.254 7.363 -10.334 1.00 73.03 C ATOM 588 OG1 THR A 37 4.180 7.094 -9.276 1.00 0.20 O ATOM 589 CG2 THR A 37 3.916 7.090 -11.676 1.00 72.43 C ATOM 0 H THR A 37 1.546 8.356 -8.612 1.00 14.21 H new ATOM 0 HA THR A 37 3.624 9.489 -10.342 1.00 32.14 H new ATOM 0 HB THR A 37 2.389 6.708 -10.233 1.00 73.03 H new ATOM 0 HG1 THR A 37 4.603 6.223 -9.425 1.00 0.20 H new ATOM 0 HG21 THR A 37 4.252 6.054 -11.712 1.00 72.43 H new ATOM 0 HG22 THR A 37 3.199 7.267 -12.478 1.00 72.43 H new ATOM 0 HG23 THR A 37 4.772 7.753 -11.801 1.00 72.43 H new ATOM 597 N ASN A 38 0.515 8.846 -11.150 1.00 31.43 N ATOM 598 CA ASN A 38 -0.513 9.060 -12.162 1.00 45.33 C ATOM 599 C ASN A 38 -1.182 10.419 -11.979 1.00 3.13 C ATOM 600 O ASN A 38 -2.060 10.582 -11.132 1.00 35.21 O ATOM 601 CB ASN A 38 -1.562 7.949 -12.097 1.00 15.30 C ATOM 602 CG ASN A 38 -2.760 8.233 -12.983 1.00 14.05 C ATOM 603 OD1 ASN A 38 -3.907 8.081 -12.562 1.00 33.02 O ATOM 604 ND2 ASN A 38 -2.499 8.648 -14.217 1.00 24.43 N ATOM 0 H ASN A 38 0.162 8.501 -10.257 1.00 31.43 H new ATOM 0 HA ASN A 38 -0.034 9.040 -13.141 1.00 45.33 H new ATOM 0 HB2 ASN A 38 -1.107 7.005 -12.397 1.00 15.30 H new ATOM 0 HB3 ASN A 38 -1.896 7.828 -11.067 1.00 15.30 H new ATOM 0 HD21 ASN A 38 -3.265 8.855 -14.858 1.00 24.43 H new ATOM 0 HD22 ASN A 38 -1.533 8.760 -14.524 1.00 24.43 H new ATOM 611 N LYS A 39 -0.760 11.393 -12.779 1.00 32.24 N ATOM 612 CA LYS A 39 -1.319 12.738 -12.707 1.00 63.23 C ATOM 613 C LYS A 39 -2.843 12.695 -12.707 1.00 74.52 C ATOM 614 O LYS A 39 -3.491 13.308 -11.859 1.00 51.40 O ATOM 615 CB LYS A 39 -0.822 13.581 -13.883 1.00 41.54 C ATOM 616 CG LYS A 39 -1.517 14.927 -14.003 1.00 62.34 C ATOM 617 CD LYS A 39 -0.945 15.750 -15.146 1.00 32.24 C ATOM 618 CE LYS A 39 -2.046 16.320 -16.027 1.00 62.21 C ATOM 619 NZ LYS A 39 -1.569 16.575 -17.415 1.00 31.53 N ATOM 0 H LYS A 39 -0.033 11.276 -13.485 1.00 32.24 H new ATOM 0 HA LYS A 39 -0.987 13.194 -11.774 1.00 63.23 H new ATOM 0 HB2 LYS A 39 0.250 13.744 -13.775 1.00 41.54 H new ATOM 0 HB3 LYS A 39 -0.968 13.022 -14.807 1.00 41.54 H new ATOM 0 HG2 LYS A 39 -2.584 14.774 -14.162 1.00 62.34 H new ATOM 0 HG3 LYS A 39 -1.410 15.477 -13.068 1.00 62.34 H new ATOM 0 HD2 LYS A 39 -0.342 16.564 -14.744 1.00 32.24 H new ATOM 0 HD3 LYS A 39 -0.282 15.128 -15.747 1.00 32.24 H new ATOM 0 HE2 LYS A 39 -2.886 15.626 -16.053 1.00 62.21 H new ATOM 0 HE3 LYS A 39 -2.414 17.250 -15.593 1.00 62.21 H new ATOM 0 HZ1 LYS A 39 -2.348 16.963 -17.984 1.00 31.53 H new ATOM 0 HZ2 LYS A 39 -0.784 17.257 -17.393 1.00 31.53 H new ATOM 0 HZ3 LYS A 39 -1.241 15.684 -17.839 1.00 31.53 H new ATOM 633 N ASP A 40 -3.410 11.965 -13.662 1.00 0.01 N ATOM 634 CA ASP A 40 -4.859 11.840 -13.770 1.00 61.31 C ATOM 635 C ASP A 40 -5.476 11.485 -12.421 1.00 1.22 C ATOM 636 O ASP A 40 -6.477 12.074 -12.011 1.00 65.22 O ATOM 637 CB ASP A 40 -5.224 10.776 -14.807 1.00 51.30 C ATOM 638 CG ASP A 40 -4.400 10.896 -16.074 1.00 22.32 C ATOM 639 OD1 ASP A 40 -4.322 12.012 -16.629 1.00 33.03 O ATOM 640 OD2 ASP A 40 -3.831 9.873 -16.510 1.00 13.03 O ATOM 0 H ASP A 40 -2.888 11.451 -14.372 1.00 0.01 H new ATOM 0 HA ASP A 40 -5.259 12.802 -14.090 1.00 61.31 H new ATOM 0 HB2 ASP A 40 -5.078 9.786 -14.375 1.00 51.30 H new ATOM 0 HB3 ASP A 40 -6.282 10.863 -15.055 1.00 51.30 H new ATOM 645 N TRP A 41 -4.873 10.520 -11.736 1.00 74.00 N ATOM 646 CA TRP A 41 -5.365 10.086 -10.433 1.00 2.40 C ATOM 647 C TRP A 41 -4.207 9.772 -9.492 1.00 33.32 C ATOM 648 O TRP A 41 -3.412 8.869 -9.752 1.00 45.44 O ATOM 649 CB TRP A 41 -6.262 8.857 -10.587 1.00 10.24 C ATOM 650 CG TRP A 41 -7.630 9.181 -11.107 1.00 44.34 C ATOM 651 CD1 TRP A 41 -8.024 9.206 -12.415 1.00 10.44 C ATOM 652 CD2 TRP A 41 -8.782 9.528 -10.332 1.00 1.23 C ATOM 653 NE1 TRP A 41 -9.352 9.548 -12.498 1.00 53.23 N ATOM 654 CE2 TRP A 41 -9.840 9.750 -11.234 1.00 74.24 C ATOM 655 CE3 TRP A 41 -9.023 9.671 -8.963 1.00 13.22 C ATOM 656 CZ2 TRP A 41 -11.117 10.107 -10.810 1.00 54.43 C ATOM 657 CZ3 TRP A 41 -10.291 10.026 -8.543 1.00 52.45 C ATOM 658 CH2 TRP A 41 -11.325 10.240 -9.464 1.00 54.54 C ATOM 0 H TRP A 41 -4.043 10.023 -12.061 1.00 74.00 H new ATOM 0 HA TRP A 41 -5.948 10.900 -10.002 1.00 2.40 H new ATOM 0 HB2 TRP A 41 -5.783 8.149 -11.263 1.00 10.24 H new ATOM 0 HB3 TRP A 41 -6.356 8.362 -9.621 1.00 10.24 H new ATOM 0 HD1 TRP A 41 -7.386 8.989 -13.259 1.00 10.44 H new ATOM 0 HE1 TRP A 41 -9.888 9.637 -13.361 1.00 53.23 H new ATOM 0 HE3 TRP A 41 -8.232 9.507 -8.246 1.00 13.22 H new ATOM 0 HZ2 TRP A 41 -11.915 10.273 -11.518 1.00 54.43 H new ATOM 0 HZ3 TRP A 41 -10.488 10.140 -7.487 1.00 52.45 H new ATOM 0 HH2 TRP A 41 -12.305 10.515 -9.105 1.00 54.54 H new ATOM 669 N TRP A 42 -4.120 10.520 -8.398 1.00 43.24 N ATOM 670 CA TRP A 42 -3.058 10.320 -7.418 1.00 72.23 C ATOM 671 C TRP A 42 -3.547 9.465 -6.254 1.00 64.21 C ATOM 672 O TRP A 42 -4.327 9.922 -5.419 1.00 54.22 O ATOM 673 CB TRP A 42 -2.553 11.667 -6.901 1.00 2.43 C ATOM 674 CG TRP A 42 -1.649 12.373 -7.866 1.00 13.41 C ATOM 675 CD1 TRP A 42 -0.865 11.799 -8.825 1.00 74.32 C ATOM 676 CD2 TRP A 42 -1.436 13.786 -7.963 1.00 64.24 C ATOM 677 NE1 TRP A 42 -0.177 12.769 -9.513 1.00 71.22 N ATOM 678 CE2 TRP A 42 -0.510 13.996 -9.004 1.00 51.13 C ATOM 679 CE3 TRP A 42 -1.937 14.893 -7.274 1.00 53.13 C ATOM 680 CZ2 TRP A 42 -0.077 15.268 -9.369 1.00 52.13 C ATOM 681 CZ3 TRP A 42 -1.506 16.155 -7.638 1.00 34.14 C ATOM 682 CH2 TRP A 42 -0.585 16.334 -8.678 1.00 3.34 C ATOM 0 H TRP A 42 -4.771 11.270 -8.167 1.00 43.24 H new ATOM 0 HA TRP A 42 -2.237 9.797 -7.909 1.00 72.23 H new ATOM 0 HB2 TRP A 42 -3.407 12.307 -6.680 1.00 2.43 H new ATOM 0 HB3 TRP A 42 -2.020 11.511 -5.963 1.00 2.43 H new ATOM 0 HD1 TRP A 42 -0.796 10.738 -9.015 1.00 74.32 H new ATOM 0 HE1 TRP A 42 0.476 12.602 -10.279 1.00 71.22 H new ATOM 0 HE3 TRP A 42 -2.648 14.765 -6.471 1.00 53.13 H new ATOM 0 HZ2 TRP A 42 0.635 15.408 -10.169 1.00 52.13 H new ATOM 0 HZ3 TRP A 42 -1.886 17.018 -7.111 1.00 34.14 H new ATOM 0 HH2 TRP A 42 -0.270 17.333 -8.940 1.00 3.34 H new ATOM 693 N LYS A 43 -3.082 8.221 -6.204 1.00 31.05 N ATOM 694 CA LYS A 43 -3.470 7.302 -5.140 1.00 72.55 C ATOM 695 C LYS A 43 -3.071 7.850 -3.774 1.00 60.12 C ATOM 696 O LYS A 43 -1.930 8.266 -3.570 1.00 73.41 O ATOM 697 CB LYS A 43 -2.823 5.932 -5.361 1.00 54.21 C ATOM 698 CG LYS A 43 -3.102 4.941 -4.244 1.00 60.04 C ATOM 699 CD LYS A 43 -1.881 4.091 -3.936 1.00 71.53 C ATOM 700 CE LYS A 43 -1.970 2.726 -4.603 1.00 5.21 C ATOM 701 NZ LYS A 43 -2.002 2.835 -6.088 1.00 11.43 N ATOM 0 H LYS A 43 -2.436 7.826 -6.888 1.00 31.05 H new ATOM 0 HA LYS A 43 -4.554 7.194 -5.165 1.00 72.55 H new ATOM 0 HB2 LYS A 43 -3.183 5.517 -6.302 1.00 54.21 H new ATOM 0 HB3 LYS A 43 -1.745 6.060 -5.461 1.00 54.21 H new ATOM 0 HG2 LYS A 43 -3.408 5.479 -3.347 1.00 60.04 H new ATOM 0 HG3 LYS A 43 -3.934 4.296 -4.528 1.00 60.04 H new ATOM 0 HD2 LYS A 43 -0.983 4.606 -4.276 1.00 71.53 H new ATOM 0 HD3 LYS A 43 -1.787 3.965 -2.857 1.00 71.53 H new ATOM 0 HE2 LYS A 43 -1.117 2.118 -4.302 1.00 5.21 H new ATOM 0 HE3 LYS A 43 -2.866 2.211 -4.257 1.00 5.21 H new ATOM 0 HZ1 LYS A 43 -1.977 1.883 -6.507 1.00 11.43 H new ATOM 0 HZ2 LYS A 43 -2.874 3.320 -6.382 1.00 11.43 H new ATOM 0 HZ3 LYS A 43 -1.177 3.378 -6.414 1.00 11.43 H new ATOM 715 N VAL A 44 -4.017 7.847 -2.841 1.00 32.54 N ATOM 716 CA VAL A 44 -3.763 8.341 -1.493 1.00 12.22 C ATOM 717 C VAL A 44 -4.489 7.497 -0.452 1.00 34.14 C ATOM 718 O VAL A 44 -5.304 6.640 -0.792 1.00 53.22 O ATOM 719 CB VAL A 44 -4.201 9.810 -1.342 1.00 43.34 C ATOM 720 CG1 VAL A 44 -3.586 10.666 -2.439 1.00 65.24 C ATOM 721 CG2 VAL A 44 -5.718 9.918 -1.358 1.00 40.24 C ATOM 0 H VAL A 44 -4.967 7.508 -2.994 1.00 32.54 H new ATOM 0 HA VAL A 44 -2.688 8.271 -1.328 1.00 12.22 H new ATOM 0 HB VAL A 44 -3.843 10.181 -0.381 1.00 43.34 H new ATOM 0 HG11 VAL A 44 -3.907 11.700 -2.316 1.00 65.24 H new ATOM 0 HG12 VAL A 44 -2.499 10.613 -2.376 1.00 65.24 H new ATOM 0 HG13 VAL A 44 -3.911 10.299 -3.412 1.00 65.24 H new ATOM 0 HG21 VAL A 44 -6.010 10.963 -1.250 1.00 40.24 H new ATOM 0 HG22 VAL A 44 -6.100 9.530 -2.302 1.00 40.24 H new ATOM 0 HG23 VAL A 44 -6.133 9.339 -0.533 1.00 40.24 H new ATOM 731 N GLU A 45 -4.188 7.746 0.819 1.00 30.20 N ATOM 732 CA GLU A 45 -4.813 7.007 1.910 1.00 3.53 C ATOM 733 C GLU A 45 -5.516 7.956 2.877 1.00 44.32 C ATOM 734 O GLU A 45 -4.915 8.907 3.378 1.00 53.22 O ATOM 735 CB GLU A 45 -3.767 6.180 2.661 1.00 44.44 C ATOM 736 CG GLU A 45 -4.278 5.588 3.963 1.00 55.31 C ATOM 737 CD GLU A 45 -3.335 4.552 4.543 1.00 15.21 C ATOM 738 OE1 GLU A 45 -2.113 4.809 4.564 1.00 14.02 O ATOM 739 OE2 GLU A 45 -3.819 3.485 4.976 1.00 42.34 O ATOM 0 H GLU A 45 -3.516 8.453 1.118 1.00 30.20 H new ATOM 0 HA GLU A 45 -5.557 6.336 1.481 1.00 3.53 H new ATOM 0 HB2 GLU A 45 -3.423 5.372 2.015 1.00 44.44 H new ATOM 0 HB3 GLU A 45 -2.902 6.809 2.873 1.00 44.44 H new ATOM 0 HG2 GLU A 45 -4.424 6.388 4.689 1.00 55.31 H new ATOM 0 HG3 GLU A 45 -5.253 5.131 3.792 1.00 55.31 H new ATOM 746 N VAL A 46 -6.793 7.691 3.134 1.00 64.22 N ATOM 747 CA VAL A 46 -7.578 8.520 4.040 1.00 33.42 C ATOM 748 C VAL A 46 -8.496 7.667 4.909 1.00 71.54 C ATOM 749 O VAL A 46 -9.269 6.855 4.401 1.00 12.05 O ATOM 750 CB VAL A 46 -8.428 9.546 3.268 1.00 74.22 C ATOM 751 CG1 VAL A 46 -7.564 10.701 2.787 1.00 50.34 C ATOM 752 CG2 VAL A 46 -9.138 8.878 2.100 1.00 72.21 C ATOM 0 H VAL A 46 -7.306 6.909 2.727 1.00 64.22 H new ATOM 0 HA VAL A 46 -6.870 9.051 4.676 1.00 33.42 H new ATOM 0 HB VAL A 46 -9.185 9.946 3.943 1.00 74.22 H new ATOM 0 HG11 VAL A 46 -8.182 11.416 2.244 1.00 50.34 H new ATOM 0 HG12 VAL A 46 -7.107 11.195 3.644 1.00 50.34 H new ATOM 0 HG13 VAL A 46 -6.783 10.321 2.128 1.00 50.34 H new ATOM 0 HG21 VAL A 46 -9.734 9.618 1.565 1.00 72.21 H new ATOM 0 HG22 VAL A 46 -8.400 8.449 1.423 1.00 72.21 H new ATOM 0 HG23 VAL A 46 -9.790 8.088 2.474 1.00 72.21 H new ATOM 762 N ASN A 47 -8.405 7.857 6.221 1.00 72.22 N ATOM 763 CA ASN A 47 -9.228 7.104 7.161 1.00 1.30 C ATOM 764 C ASN A 47 -9.357 5.648 6.726 1.00 20.41 C ATOM 765 O ASN A 47 -10.424 5.210 6.294 1.00 3.25 O ATOM 766 CB ASN A 47 -10.615 7.738 7.278 1.00 55.35 C ATOM 767 CG ASN A 47 -11.121 8.270 5.951 1.00 53.44 C ATOM 768 OD1 ASN A 47 -10.951 9.449 5.636 1.00 34.52 O ATOM 769 ND2 ASN A 47 -11.747 7.402 5.165 1.00 70.12 N ATOM 0 H ASN A 47 -7.770 8.525 6.657 1.00 72.22 H new ATOM 0 HA ASN A 47 -8.740 7.131 8.135 1.00 1.30 H new ATOM 0 HB2 ASN A 47 -11.318 6.999 7.662 1.00 55.35 H new ATOM 0 HB3 ASN A 47 -10.580 8.551 8.003 1.00 55.35 H new ATOM 0 HD21 ASN A 47 -12.109 7.703 4.260 1.00 70.12 H new ATOM 0 HD22 ASN A 47 -11.865 6.435 5.466 1.00 70.12 H new ATOM 776 N ASP A 48 -8.264 4.902 6.844 1.00 61.04 N ATOM 777 CA ASP A 48 -8.254 3.494 6.464 1.00 35.14 C ATOM 778 C ASP A 48 -9.020 3.276 5.163 1.00 14.42 C ATOM 779 O ASP A 48 -9.685 2.255 4.986 1.00 45.14 O ATOM 780 CB ASP A 48 -8.863 2.640 7.578 1.00 71.22 C ATOM 781 CG ASP A 48 -7.878 2.358 8.695 1.00 31.12 C ATOM 782 OD1 ASP A 48 -8.279 2.443 9.875 1.00 23.12 O ATOM 783 OD2 ASP A 48 -6.707 2.051 8.390 1.00 41.32 O ATOM 0 H ASP A 48 -7.373 5.249 7.200 1.00 61.04 H new ATOM 0 HA ASP A 48 -7.218 3.192 6.309 1.00 35.14 H new ATOM 0 HB2 ASP A 48 -9.735 3.150 7.987 1.00 71.22 H new ATOM 0 HB3 ASP A 48 -9.212 1.696 7.159 1.00 71.22 H new ATOM 788 N ARG A 49 -8.924 4.244 4.257 1.00 63.41 N ATOM 789 CA ARG A 49 -9.609 4.159 2.973 1.00 72.10 C ATOM 790 C ARG A 49 -8.766 4.781 1.864 1.00 25.21 C ATOM 791 O ARG A 49 -8.956 5.942 1.504 1.00 1.24 O ATOM 792 CB ARG A 49 -10.967 4.859 3.049 1.00 74.13 C ATOM 793 CG ARG A 49 -12.149 3.907 2.957 1.00 40.34 C ATOM 794 CD ARG A 49 -12.464 3.548 1.513 1.00 42.11 C ATOM 795 NE ARG A 49 -13.784 4.021 1.107 1.00 53.35 N ATOM 796 CZ ARG A 49 -14.131 4.236 -0.158 1.00 32.13 C ATOM 797 NH1 ARG A 49 -13.260 4.020 -1.133 1.00 42.24 N ATOM 798 NH2 ARG A 49 -15.352 4.667 -0.448 1.00 32.31 N ATOM 0 H ARG A 49 -8.379 5.096 4.389 1.00 63.41 H new ATOM 0 HA ARG A 49 -9.763 3.105 2.741 1.00 72.10 H new ATOM 0 HB2 ARG A 49 -11.029 5.412 3.986 1.00 74.13 H new ATOM 0 HB3 ARG A 49 -11.036 5.589 2.243 1.00 74.13 H new ATOM 0 HG2 ARG A 49 -11.931 2.999 3.520 1.00 40.34 H new ATOM 0 HG3 ARG A 49 -13.024 4.366 3.418 1.00 40.34 H new ATOM 0 HD2 ARG A 49 -11.707 3.980 0.859 1.00 42.11 H new ATOM 0 HD3 ARG A 49 -12.413 2.466 1.389 1.00 42.11 H new ATOM 0 HE ARG A 49 -14.478 4.196 1.834 1.00 53.35 H new ATOM 0 HH11 ARG A 49 -12.321 3.688 -0.914 1.00 42.24 H new ATOM 0 HH12 ARG A 49 -13.529 4.186 -2.103 1.00 42.24 H new ATOM 0 HH21 ARG A 49 -16.025 4.834 0.300 1.00 32.31 H new ATOM 0 HH22 ARG A 49 -15.617 4.832 -1.419 1.00 32.31 H new ATOM 812 N GLN A 50 -7.834 4.000 1.328 1.00 65.42 N ATOM 813 CA GLN A 50 -6.960 4.475 0.261 1.00 33.21 C ATOM 814 C GLN A 50 -7.528 4.115 -1.108 1.00 23.41 C ATOM 815 O GLN A 50 -8.199 3.095 -1.264 1.00 44.44 O ATOM 816 CB GLN A 50 -5.559 3.881 0.418 1.00 52.42 C ATOM 817 CG GLN A 50 -5.437 2.462 -0.112 1.00 31.33 C ATOM 818 CD GLN A 50 -4.716 2.396 -1.443 1.00 62.45 C ATOM 819 OE1 GLN A 50 -5.339 2.229 -2.492 1.00 42.34 O ATOM 820 NE2 GLN A 50 -3.395 2.526 -1.409 1.00 3.13 N ATOM 0 H GLN A 50 -7.664 3.036 1.615 1.00 65.42 H new ATOM 0 HA GLN A 50 -6.896 5.561 0.334 1.00 33.21 H new ATOM 0 HB2 GLN A 50 -4.843 4.517 -0.103 1.00 52.42 H new ATOM 0 HB3 GLN A 50 -5.285 3.891 1.473 1.00 52.42 H new ATOM 0 HG2 GLN A 50 -4.904 1.851 0.616 1.00 31.33 H new ATOM 0 HG3 GLN A 50 -6.433 2.032 -0.221 1.00 31.33 H new ATOM 0 HE21 GLN A 50 -2.919 2.663 -0.517 1.00 3.13 H new ATOM 0 HE22 GLN A 50 -2.856 2.489 -2.274 1.00 3.13 H new ATOM 829 N GLY A 51 -7.254 4.959 -2.098 1.00 2.23 N ATOM 830 CA GLY A 51 -7.745 4.713 -3.441 1.00 31.52 C ATOM 831 C GLY A 51 -7.077 5.597 -4.474 1.00 43.43 C ATOM 832 O GLY A 51 -5.886 5.451 -4.751 1.00 71.52 O ATOM 0 H GLY A 51 -6.700 5.809 -1.994 1.00 2.23 H new ATOM 0 HA2 GLY A 51 -7.578 3.667 -3.700 1.00 31.52 H new ATOM 0 HA3 GLY A 51 -8.822 4.879 -3.467 1.00 31.52 H new ATOM 836 N PHE A 52 -7.844 6.518 -5.048 1.00 13.11 N ATOM 837 CA PHE A 52 -7.320 7.429 -6.059 1.00 60.41 C ATOM 838 C PHE A 52 -7.945 8.814 -5.920 1.00 71.34 C ATOM 839 O PHE A 52 -9.168 8.957 -5.906 1.00 23.20 O ATOM 840 CB PHE A 52 -7.585 6.875 -7.461 1.00 0.12 C ATOM 841 CG PHE A 52 -6.591 5.835 -7.892 1.00 41.24 C ATOM 842 CD1 PHE A 52 -6.965 4.506 -8.008 1.00 2.11 C ATOM 843 CD2 PHE A 52 -5.282 6.187 -8.182 1.00 74.31 C ATOM 844 CE1 PHE A 52 -6.053 3.547 -8.405 1.00 63.43 C ATOM 845 CE2 PHE A 52 -4.366 5.232 -8.580 1.00 70.23 C ATOM 846 CZ PHE A 52 -4.751 3.910 -8.691 1.00 32.02 C ATOM 0 H PHE A 52 -8.831 6.653 -4.830 1.00 13.11 H new ATOM 0 HA PHE A 52 -6.244 7.519 -5.909 1.00 60.41 H new ATOM 0 HB2 PHE A 52 -8.586 6.444 -7.489 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -7.572 7.697 -8.176 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -7.981 4.216 -7.785 1.00 2.11 H new ATOM 0 HD2 PHE A 52 -4.975 7.219 -8.096 1.00 74.31 H new ATOM 0 HE1 PHE A 52 -6.358 2.514 -8.492 1.00 63.43 H new ATOM 0 HE2 PHE A 52 -3.349 5.519 -8.804 1.00 70.23 H new ATOM 0 HZ PHE A 52 -4.036 3.162 -9.001 1.00 32.02 H new ATOM 856 N VAL A 53 -7.097 9.832 -5.818 1.00 25.21 N ATOM 857 CA VAL A 53 -7.564 11.206 -5.681 1.00 32.12 C ATOM 858 C VAL A 53 -7.261 12.017 -6.935 1.00 42.42 C ATOM 859 O VAL A 53 -6.198 11.892 -7.544 1.00 2.33 O ATOM 860 CB VAL A 53 -6.920 11.899 -4.466 1.00 1.43 C ATOM 861 CG1 VAL A 53 -5.958 12.986 -4.919 1.00 44.54 C ATOM 862 CG2 VAL A 53 -7.991 12.472 -3.550 1.00 11.30 C ATOM 0 H VAL A 53 -6.082 9.731 -5.828 1.00 25.21 H new ATOM 0 HA VAL A 53 -8.643 11.160 -5.534 1.00 32.12 H new ATOM 0 HB VAL A 53 -6.353 11.156 -3.905 1.00 1.43 H new ATOM 0 HG11 VAL A 53 -5.513 13.464 -4.047 1.00 44.54 H new ATOM 0 HG12 VAL A 53 -5.172 12.544 -5.531 1.00 44.54 H new ATOM 0 HG13 VAL A 53 -6.499 13.730 -5.504 1.00 44.54 H new ATOM 0 HG21 VAL A 53 -7.518 12.958 -2.697 1.00 11.30 H new ATOM 0 HG22 VAL A 53 -8.587 13.201 -4.099 1.00 11.30 H new ATOM 0 HG23 VAL A 53 -8.637 11.668 -3.197 1.00 11.30 H new ATOM 872 N PRO A 54 -8.216 12.871 -7.333 1.00 61.01 N ATOM 873 CA PRO A 54 -8.074 13.721 -8.519 1.00 2.44 C ATOM 874 C PRO A 54 -7.036 14.821 -8.322 1.00 41.11 C ATOM 875 O PRO A 54 -7.173 15.666 -7.438 1.00 51.22 O ATOM 876 CB PRO A 54 -9.469 14.327 -8.690 1.00 10.42 C ATOM 877 CG PRO A 54 -10.065 14.298 -7.325 1.00 3.44 C ATOM 878 CD PRO A 54 -9.508 13.072 -6.656 1.00 20.01 C ATOM 0 HA PRO A 54 -7.730 13.157 -9.386 1.00 2.44 H new ATOM 0 HB2 PRO A 54 -9.414 15.345 -9.076 1.00 10.42 H new ATOM 0 HB3 PRO A 54 -10.067 13.750 -9.395 1.00 10.42 H new ATOM 0 HG2 PRO A 54 -9.807 15.198 -6.767 1.00 3.44 H new ATOM 0 HG3 PRO A 54 -11.153 14.255 -7.375 1.00 3.44 H new ATOM 0 HD2 PRO A 54 -9.381 13.222 -5.584 1.00 20.01 H new ATOM 0 HD3 PRO A 54 -10.166 12.212 -6.782 1.00 20.01 H new ATOM 886 N ALA A 55 -5.998 14.804 -9.152 1.00 50.00 N ATOM 887 CA ALA A 55 -4.938 15.801 -9.071 1.00 13.54 C ATOM 888 C ALA A 55 -5.480 17.201 -9.339 1.00 52.40 C ATOM 889 O ALA A 55 -5.330 18.104 -8.516 1.00 31.42 O ATOM 890 CB ALA A 55 -3.823 15.468 -10.051 1.00 14.12 C ATOM 0 H ALA A 55 -5.869 14.110 -9.888 1.00 50.00 H new ATOM 0 HA ALA A 55 -4.534 15.784 -8.059 1.00 13.54 H new ATOM 0 HB1 ALA A 55 -3.038 16.221 -9.979 1.00 14.12 H new ATOM 0 HB2 ALA A 55 -3.409 14.489 -9.812 1.00 14.12 H new ATOM 0 HB3 ALA A 55 -4.222 15.455 -11.065 1.00 14.12 H new ATOM 896 N ALA A 56 -6.110 17.375 -10.496 1.00 51.23 N ATOM 897 CA ALA A 56 -6.675 18.665 -10.872 1.00 53.12 C ATOM 898 C ALA A 56 -7.502 19.254 -9.735 1.00 14.53 C ATOM 899 O ALA A 56 -7.547 20.471 -9.552 1.00 41.33 O ATOM 900 CB ALA A 56 -7.525 18.524 -12.127 1.00 24.24 C ATOM 0 H ALA A 56 -6.242 16.639 -11.189 1.00 51.23 H new ATOM 0 HA ALA A 56 -5.851 19.348 -11.079 1.00 53.12 H new ATOM 0 HB1 ALA A 56 -7.941 19.495 -12.396 1.00 24.24 H new ATOM 0 HB2 ALA A 56 -6.907 18.154 -12.945 1.00 24.24 H new ATOM 0 HB3 ALA A 56 -8.337 17.821 -11.939 1.00 24.24 H new ATOM 906 N TYR A 57 -8.157 18.385 -8.973 1.00 64.30 N ATOM 907 CA TYR A 57 -8.985 18.820 -7.855 1.00 31.21 C ATOM 908 C TYR A 57 -8.203 18.772 -6.546 1.00 44.21 C ATOM 909 O TYR A 57 -8.732 18.379 -5.506 1.00 62.15 O ATOM 910 CB TYR A 57 -10.234 17.944 -7.747 1.00 72.53 C ATOM 911 CG TYR A 57 -11.226 18.163 -8.867 1.00 14.41 C ATOM 912 CD1 TYR A 57 -11.616 17.115 -9.692 1.00 45.42 C ATOM 913 CD2 TYR A 57 -11.774 19.419 -9.100 1.00 61.22 C ATOM 914 CE1 TYR A 57 -12.521 17.312 -10.717 1.00 32.51 C ATOM 915 CE2 TYR A 57 -12.681 19.624 -10.121 1.00 72.24 C ATOM 916 CZ TYR A 57 -13.052 18.567 -10.927 1.00 45.31 C ATOM 917 OH TYR A 57 -13.954 18.768 -11.946 1.00 60.34 O ATOM 0 H TYR A 57 -8.130 17.375 -9.110 1.00 64.30 H new ATOM 0 HA TYR A 57 -9.287 19.851 -8.040 1.00 31.21 H new ATOM 0 HB2 TYR A 57 -9.933 16.896 -7.739 1.00 72.53 H new ATOM 0 HB3 TYR A 57 -10.725 18.142 -6.794 1.00 72.53 H new ATOM 0 HD1 TYR A 57 -11.205 16.130 -9.529 1.00 45.42 H new ATOM 0 HD2 TYR A 57 -11.486 20.249 -8.472 1.00 61.22 H new ATOM 0 HE1 TYR A 57 -12.811 16.487 -11.351 1.00 32.51 H new ATOM 0 HE2 TYR A 57 -13.098 20.606 -10.288 1.00 72.24 H new ATOM 0 HH TYR A 57 -14.232 19.708 -11.957 1.00 60.34 H new ATOM 927 N VAL A 58 -6.938 19.177 -6.605 1.00 63.24 N ATOM 928 CA VAL A 58 -6.081 19.183 -5.426 1.00 21.22 C ATOM 929 C VAL A 58 -5.045 20.298 -5.505 1.00 44.20 C ATOM 930 O VAL A 58 -4.882 20.938 -6.545 1.00 33.35 O ATOM 931 CB VAL A 58 -5.356 17.835 -5.252 1.00 20.02 C ATOM 932 CG1 VAL A 58 -3.942 17.913 -5.807 1.00 1.54 C ATOM 933 CG2 VAL A 58 -5.341 17.424 -3.787 1.00 61.12 C ATOM 0 H VAL A 58 -6.484 19.505 -7.457 1.00 63.24 H new ATOM 0 HA VAL A 58 -6.728 19.353 -4.566 1.00 21.22 H new ATOM 0 HB VAL A 58 -5.899 17.075 -5.814 1.00 20.02 H new ATOM 0 HG11 VAL A 58 -3.446 16.952 -5.675 1.00 1.54 H new ATOM 0 HG12 VAL A 58 -3.981 18.159 -6.868 1.00 1.54 H new ATOM 0 HG13 VAL A 58 -3.385 18.685 -5.276 1.00 1.54 H new ATOM 0 HG21 VAL A 58 -4.825 16.470 -3.682 1.00 61.12 H new ATOM 0 HG22 VAL A 58 -4.822 18.183 -3.201 1.00 61.12 H new ATOM 0 HG23 VAL A 58 -6.365 17.324 -3.427 1.00 61.12 H new ATOM 943 N LYS A 59 -4.344 20.527 -4.399 1.00 71.04 N ATOM 944 CA LYS A 59 -3.321 21.564 -4.342 1.00 41.22 C ATOM 945 C LYS A 59 -2.297 21.259 -3.254 1.00 23.31 C ATOM 946 O LYS A 59 -2.619 21.259 -2.066 1.00 11.24 O ATOM 947 CB LYS A 59 -3.963 22.929 -4.085 1.00 0.25 C ATOM 948 CG LYS A 59 -3.974 23.836 -5.303 1.00 72.10 C ATOM 949 CD LYS A 59 -3.179 25.107 -5.059 1.00 44.34 C ATOM 950 CE LYS A 59 -3.833 25.979 -3.999 1.00 3.52 C ATOM 951 NZ LYS A 59 -5.238 26.322 -4.352 1.00 13.01 N ATOM 0 H LYS A 59 -4.466 20.008 -3.530 1.00 71.04 H new ATOM 0 HA LYS A 59 -2.808 21.586 -5.303 1.00 41.22 H new ATOM 0 HB2 LYS A 59 -4.988 22.781 -3.744 1.00 0.25 H new ATOM 0 HB3 LYS A 59 -3.427 23.427 -3.277 1.00 0.25 H new ATOM 0 HG2 LYS A 59 -3.557 23.304 -6.158 1.00 72.10 H new ATOM 0 HG3 LYS A 59 -5.002 24.092 -5.558 1.00 72.10 H new ATOM 0 HD2 LYS A 59 -2.167 24.850 -4.746 1.00 44.34 H new ATOM 0 HD3 LYS A 59 -3.092 25.667 -5.990 1.00 44.34 H new ATOM 0 HE2 LYS A 59 -3.816 25.460 -3.041 1.00 3.52 H new ATOM 0 HE3 LYS A 59 -3.256 26.895 -3.876 1.00 3.52 H new ATOM 0 HZ1 LYS A 59 -5.553 27.129 -3.777 1.00 13.01 H new ATOM 0 HZ2 LYS A 59 -5.291 26.573 -5.360 1.00 13.01 H new ATOM 0 HZ3 LYS A 59 -5.852 25.504 -4.166 1.00 13.01 H new ATOM 965 N LYS A 60 -1.061 20.999 -3.667 1.00 2.41 N ATOM 966 CA LYS A 60 0.012 20.695 -2.728 1.00 2.13 C ATOM 967 C LYS A 60 0.311 21.895 -1.835 1.00 14.31 C ATOM 968 O LYS A 60 1.136 22.744 -2.174 1.00 50.41 O ATOM 969 CB LYS A 60 1.277 20.281 -3.483 1.00 41.13 C ATOM 970 CG LYS A 60 2.158 19.314 -2.711 1.00 75.34 C ATOM 971 CD LYS A 60 2.669 19.933 -1.422 1.00 24.03 C ATOM 972 CE LYS A 60 4.084 19.471 -1.105 1.00 15.43 C ATOM 973 NZ LYS A 60 4.099 18.401 -0.069 1.00 53.24 N ATOM 0 H LYS A 60 -0.778 20.993 -4.647 1.00 2.41 H new ATOM 0 HA LYS A 60 -0.315 19.868 -2.098 1.00 2.13 H new ATOM 0 HB2 LYS A 60 0.991 19.822 -4.430 1.00 41.13 H new ATOM 0 HB3 LYS A 60 1.855 21.173 -3.723 1.00 41.13 H new ATOM 0 HG2 LYS A 60 1.594 18.410 -2.483 1.00 75.34 H new ATOM 0 HG3 LYS A 60 3.003 19.015 -3.332 1.00 75.34 H new ATOM 0 HD2 LYS A 60 2.650 21.020 -1.506 1.00 24.03 H new ATOM 0 HD3 LYS A 60 2.005 19.665 -0.600 1.00 24.03 H new ATOM 0 HE2 LYS A 60 4.558 19.102 -2.015 1.00 15.43 H new ATOM 0 HE3 LYS A 60 4.674 20.320 -0.759 1.00 15.43 H new ATOM 0 HZ1 LYS A 60 5.081 18.113 0.119 1.00 53.24 H new ATOM 0 HZ2 LYS A 60 3.670 18.760 0.807 1.00 53.24 H new ATOM 0 HZ3 LYS A 60 3.557 17.581 -0.409 1.00 53.24 H new ATOM 987 N LEU A 61 -0.364 21.959 -0.693 1.00 13.25 N ATOM 988 CA LEU A 61 -0.170 23.055 0.251 1.00 52.25 C ATOM 989 C LEU A 61 0.428 22.548 1.559 1.00 14.20 C ATOM 990 O LEU A 61 -0.088 22.834 2.640 1.00 24.41 O ATOM 991 CB LEU A 61 -1.500 23.761 0.524 1.00 62.35 C ATOM 992 CG LEU A 61 -2.276 24.229 -0.708 1.00 13.14 C ATOM 993 CD1 LEU A 61 -3.716 24.552 -0.340 1.00 10.24 C ATOM 994 CD2 LEU A 61 -1.600 25.439 -1.336 1.00 72.33 C ATOM 0 H LEU A 61 -1.051 21.265 -0.398 1.00 13.25 H new ATOM 0 HA LEU A 61 0.527 23.766 -0.194 1.00 52.25 H new ATOM 0 HB2 LEU A 61 -2.137 23.085 1.095 1.00 62.35 H new ATOM 0 HB3 LEU A 61 -1.306 24.627 1.157 1.00 62.35 H new ATOM 0 HG LEU A 61 -2.282 23.421 -1.439 1.00 13.14 H new ATOM 0 HD11 LEU A 61 -4.253 24.883 -1.229 1.00 10.24 H new ATOM 0 HD12 LEU A 61 -4.197 23.661 0.064 1.00 10.24 H new ATOM 0 HD13 LEU A 61 -3.731 25.343 0.409 1.00 10.24 H new ATOM 0 HD21 LEU A 61 -2.166 25.758 -2.211 1.00 72.33 H new ATOM 0 HD22 LEU A 61 -1.563 26.252 -0.611 1.00 72.33 H new ATOM 0 HD23 LEU A 61 -0.586 25.174 -1.636 1.00 72.33 H new