USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 15 THR OG1 : rot -74:sc= 0.355 USER MOD Set 1.2: A 18 GLN : amide:sc= 2 K(o=2.4,f=-5.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00204) USER MOD Single : A 27 HIS : no HD1:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 0.847 (180deg=0.842) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0425 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0152 X(o=-0.015,f=-0.11) USER MOD Single : A 42 HIS : no HD1:sc= -0.0465 X(o=-0.046,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.108 K(o=-0.11,f=-1.6) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.146 X(o=-0.15,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.0147 K(o=-0.015,f=-1) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N ALA A 13 11.399 0.819 -4.068 1.00 25.33 N ATOM 173 CA ALA A 13 11.316 1.007 -2.625 1.00 13.15 C ATOM 174 C ALA A 13 10.404 -0.007 -1.919 1.00 23.41 C ATOM 175 O ALA A 13 10.366 -0.046 -0.685 1.00 63.02 O ATOM 176 CB ALA A 13 10.774 2.408 -2.358 1.00 41.53 C ATOM 0 HA ALA A 13 12.320 0.862 -2.225 1.00 13.15 H new ATOM 0 HB1 ALA A 13 10.703 2.572 -1.283 1.00 41.53 H new ATOM 0 HB2 ALA A 13 11.446 3.147 -2.794 1.00 41.53 H new ATOM 0 HB3 ALA A 13 9.785 2.507 -2.806 1.00 41.53 H new ATOM 182 N PHE A 14 9.630 -0.778 -2.677 1.00 25.35 N ATOM 183 CA PHE A 14 8.733 -1.816 -2.216 1.00 24.23 C ATOM 184 C PHE A 14 8.919 -2.978 -3.190 1.00 11.34 C ATOM 185 O PHE A 14 8.987 -2.746 -4.400 1.00 32.23 O ATOM 186 CB PHE A 14 7.289 -1.315 -2.223 1.00 22.43 C ATOM 187 CG PHE A 14 7.029 -0.048 -1.431 1.00 44.10 C ATOM 188 CD1 PHE A 14 7.276 1.198 -2.027 1.00 74.44 C ATOM 189 CD2 PHE A 14 6.530 -0.100 -0.118 1.00 34.03 C ATOM 190 CE1 PHE A 14 7.004 2.391 -1.334 1.00 53.52 C ATOM 191 CE2 PHE A 14 6.241 1.089 0.574 1.00 14.24 C ATOM 192 CZ PHE A 14 6.464 2.335 -0.038 1.00 62.24 C ATOM 0 H PHE A 14 9.617 -0.683 -3.692 1.00 25.35 H new ATOM 0 HA PHE A 14 8.950 -2.119 -1.192 1.00 24.23 H new ATOM 0 HB2 PHE A 14 6.988 -1.144 -3.257 1.00 22.43 H new ATOM 0 HB3 PHE A 14 6.648 -2.105 -1.831 1.00 22.43 H new ATOM 0 HD1 PHE A 14 7.679 1.241 -3.028 1.00 74.44 H new ATOM 0 HD2 PHE A 14 6.368 -1.055 0.360 1.00 34.03 H new ATOM 0 HE1 PHE A 14 7.209 3.346 -1.796 1.00 53.52 H new ATOM 0 HE2 PHE A 14 5.847 1.045 1.578 1.00 14.24 H new ATOM 0 HZ PHE A 14 6.221 3.247 0.487 1.00 62.24 H new ATOM 201 N THR A 15 9.049 -4.199 -2.683 1.00 14.42 N ATOM 202 CA THR A 15 9.325 -5.381 -3.495 1.00 64.24 C ATOM 203 C THR A 15 8.006 -6.017 -3.942 1.00 42.51 C ATOM 204 O THR A 15 6.945 -5.561 -3.522 1.00 54.33 O ATOM 205 CB THR A 15 10.192 -6.351 -2.677 1.00 70.41 C ATOM 206 OG1 THR A 15 9.516 -6.723 -1.491 1.00 63.24 O ATOM 207 CG2 THR A 15 11.538 -5.734 -2.278 1.00 31.01 C ATOM 0 H THR A 15 8.965 -4.399 -1.686 1.00 14.42 H new ATOM 0 HA THR A 15 9.876 -5.112 -4.397 1.00 64.24 H new ATOM 0 HB THR A 15 10.376 -7.217 -3.313 1.00 70.41 H new ATOM 0 HG1 THR A 15 9.537 -5.978 -0.855 1.00 63.24 H new ATOM 0 HG21 THR A 15 12.114 -6.458 -1.702 1.00 31.01 H new ATOM 0 HG22 THR A 15 12.093 -5.460 -3.175 1.00 31.01 H new ATOM 0 HG23 THR A 15 11.365 -4.844 -1.673 1.00 31.01 H new ATOM 215 N SER A 16 8.038 -7.090 -4.739 1.00 25.43 N ATOM 216 CA SER A 16 6.808 -7.800 -5.072 1.00 31.32 C ATOM 217 C SER A 16 6.125 -8.395 -3.835 1.00 10.51 C ATOM 218 O SER A 16 4.895 -8.436 -3.788 1.00 13.33 O ATOM 219 CB SER A 16 7.089 -8.897 -6.101 1.00 4.33 C ATOM 220 OG SER A 16 7.736 -8.388 -7.256 1.00 63.43 O ATOM 0 H SER A 16 8.885 -7.476 -5.156 1.00 25.43 H new ATOM 0 HA SER A 16 6.121 -7.070 -5.500 1.00 31.32 H new ATOM 0 HB2 SER A 16 7.711 -9.669 -5.648 1.00 4.33 H new ATOM 0 HB3 SER A 16 6.151 -9.372 -6.390 1.00 4.33 H new ATOM 0 HG SER A 16 7.900 -9.119 -7.888 1.00 63.43 H new ATOM 225 N GLU A 17 6.897 -8.824 -2.834 1.00 13.31 N ATOM 226 CA GLU A 17 6.374 -9.304 -1.561 1.00 74.20 C ATOM 227 C GLU A 17 5.621 -8.180 -0.852 1.00 12.51 C ATOM 228 O GLU A 17 4.452 -8.348 -0.504 1.00 43.32 O ATOM 229 CB GLU A 17 7.527 -9.845 -0.699 1.00 74.04 C ATOM 230 CG GLU A 17 7.794 -11.337 -0.962 1.00 61.12 C ATOM 231 CD GLU A 17 9.274 -11.658 -1.173 1.00 25.12 C ATOM 232 OE1 GLU A 17 9.847 -11.184 -2.185 1.00 3.34 O ATOM 233 OE2 GLU A 17 9.854 -12.459 -0.401 1.00 43.14 O ATOM 0 H GLU A 17 7.915 -8.846 -2.889 1.00 13.31 H new ATOM 0 HA GLU A 17 5.671 -10.119 -1.734 1.00 74.20 H new ATOM 0 HB2 GLU A 17 8.432 -9.273 -0.904 1.00 74.04 H new ATOM 0 HB3 GLU A 17 7.290 -9.700 0.355 1.00 74.04 H new ATOM 0 HG2 GLU A 17 7.419 -11.920 -0.121 1.00 61.12 H new ATOM 0 HG3 GLU A 17 7.232 -11.650 -1.842 1.00 61.12 H new ATOM 238 N GLN A 18 6.275 -7.030 -0.660 1.00 52.23 N ATOM 239 CA GLN A 18 5.700 -5.914 0.082 1.00 42.31 C ATOM 240 C GLN A 18 4.493 -5.348 -0.665 1.00 70.02 C ATOM 241 O GLN A 18 3.457 -5.107 -0.059 1.00 22.32 O ATOM 242 CB GLN A 18 6.788 -4.857 0.327 1.00 72.04 C ATOM 243 CG GLN A 18 7.818 -5.366 1.359 1.00 74.30 C ATOM 244 CD GLN A 18 9.190 -4.701 1.265 1.00 24.23 C ATOM 245 OE1 GLN A 18 9.633 -4.315 0.179 1.00 21.14 O ATOM 246 NE2 GLN A 18 9.886 -4.585 2.379 1.00 73.30 N ATOM 0 H GLN A 18 7.214 -6.851 -1.015 1.00 52.23 H new ATOM 0 HA GLN A 18 5.338 -6.253 1.053 1.00 42.31 H new ATOM 0 HB2 GLN A 18 7.291 -4.621 -0.611 1.00 72.04 H new ATOM 0 HB3 GLN A 18 6.332 -3.934 0.685 1.00 72.04 H new ATOM 0 HG2 GLN A 18 7.419 -5.207 2.361 1.00 74.30 H new ATOM 0 HG3 GLN A 18 7.940 -6.442 1.232 1.00 74.30 H new ATOM 0 HE21 GLN A 18 9.494 -4.913 3.262 1.00 73.30 H new ATOM 0 HE22 GLN A 18 10.816 -4.167 2.358 1.00 73.30 H new ATOM 253 N LEU A 19 4.593 -5.161 -1.984 1.00 65.34 N ATOM 254 CA LEU A 19 3.504 -4.592 -2.770 1.00 33.14 C ATOM 255 C LEU A 19 2.303 -5.530 -2.849 1.00 5.44 C ATOM 256 O LEU A 19 1.217 -5.048 -3.160 1.00 65.10 O ATOM 257 CB LEU A 19 3.979 -4.260 -4.192 1.00 14.54 C ATOM 258 CG LEU A 19 4.874 -3.020 -4.287 1.00 72.32 C ATOM 259 CD1 LEU A 19 5.507 -2.940 -5.680 1.00 45.10 C ATOM 260 CD2 LEU A 19 4.096 -1.724 -4.019 1.00 50.32 C ATOM 0 H LEU A 19 5.422 -5.398 -2.528 1.00 65.34 H new ATOM 0 HA LEU A 19 3.193 -3.679 -2.262 1.00 33.14 H new ATOM 0 HB2 LEU A 19 4.523 -5.117 -4.590 1.00 14.54 H new ATOM 0 HB3 LEU A 19 3.106 -4.113 -4.828 1.00 14.54 H new ATOM 0 HG LEU A 19 5.644 -3.119 -3.522 1.00 72.32 H new ATOM 0 HD11 LEU A 19 6.142 -2.056 -5.741 1.00 45.10 H new ATOM 0 HD12 LEU A 19 6.108 -3.832 -5.858 1.00 45.10 H new ATOM 0 HD13 LEU A 19 4.722 -2.875 -6.433 1.00 45.10 H new ATOM 0 HD21 LEU A 19 4.771 -0.872 -4.097 1.00 50.32 H new ATOM 0 HD22 LEU A 19 3.296 -1.622 -4.752 1.00 50.32 H new ATOM 0 HD23 LEU A 19 3.668 -1.757 -3.017 1.00 50.32 H new ATOM 271 N LEU A 20 2.468 -6.837 -2.613 1.00 64.12 N ATOM 272 CA LEU A 20 1.351 -7.777 -2.554 1.00 2.24 C ATOM 273 C LEU A 20 0.601 -7.632 -1.230 1.00 42.31 C ATOM 274 O LEU A 20 -0.623 -7.692 -1.220 1.00 23.25 O ATOM 275 CB LEU A 20 1.864 -9.214 -2.753 1.00 63.03 C ATOM 276 CG LEU A 20 0.739 -10.271 -2.699 1.00 54.13 C ATOM 277 CD1 LEU A 20 0.909 -11.300 -3.821 1.00 51.52 C ATOM 278 CD2 LEU A 20 0.721 -10.990 -1.352 1.00 43.40 C ATOM 0 H LEU A 20 3.379 -7.268 -2.458 1.00 64.12 H new ATOM 0 HA LEU A 20 0.650 -7.551 -3.358 1.00 2.24 H new ATOM 0 HB2 LEU A 20 2.373 -9.282 -3.715 1.00 63.03 H new ATOM 0 HB3 LEU A 20 2.603 -9.439 -1.985 1.00 63.03 H new ATOM 0 HG LEU A 20 -0.208 -9.747 -2.830 1.00 54.13 H new ATOM 0 HD11 LEU A 20 0.106 -12.035 -3.765 1.00 51.52 H new ATOM 0 HD12 LEU A 20 0.872 -10.795 -4.786 1.00 51.52 H new ATOM 0 HD13 LEU A 20 1.870 -11.803 -3.711 1.00 51.52 H new ATOM 0 HD21 LEU A 20 -0.081 -11.728 -1.344 1.00 43.40 H new ATOM 0 HD22 LEU A 20 1.676 -11.491 -1.194 1.00 43.40 H new ATOM 0 HD23 LEU A 20 0.555 -10.265 -0.555 1.00 43.40 H new ATOM 289 N GLU A 21 1.317 -7.436 -0.127 1.00 44.13 N ATOM 290 CA GLU A 21 0.727 -7.371 1.208 1.00 51.14 C ATOM 291 C GLU A 21 0.111 -5.996 1.485 1.00 30.33 C ATOM 292 O GLU A 21 -0.811 -5.851 2.287 1.00 72.21 O ATOM 293 CB GLU A 21 1.825 -7.708 2.224 1.00 63.04 C ATOM 294 CG GLU A 21 2.173 -9.205 2.187 1.00 73.24 C ATOM 295 CD GLU A 21 1.170 -10.114 2.905 1.00 1.44 C ATOM 296 OE1 GLU A 21 -0.055 -9.843 2.894 1.00 51.40 O ATOM 297 OE2 GLU A 21 1.633 -11.155 3.416 1.00 34.31 O ATOM 0 H GLU A 21 2.330 -7.317 -0.133 1.00 44.13 H new ATOM 0 HA GLU A 21 -0.088 -8.090 1.288 1.00 51.14 H new ATOM 0 HB2 GLU A 21 2.717 -7.119 2.009 1.00 63.04 H new ATOM 0 HB3 GLU A 21 1.495 -7.433 3.226 1.00 63.04 H new ATOM 0 HG2 GLU A 21 2.249 -9.521 1.146 1.00 73.24 H new ATOM 0 HG3 GLU A 21 3.156 -9.347 2.635 1.00 73.24 H new ATOM 302 N LEU A 22 0.585 -4.966 0.796 1.00 71.21 N ATOM 303 CA LEU A 22 0.089 -3.606 0.924 1.00 3.43 C ATOM 304 C LEU A 22 -1.322 -3.488 0.343 1.00 42.14 C ATOM 305 O LEU A 22 -2.180 -2.830 0.930 1.00 73.04 O ATOM 306 CB LEU A 22 1.095 -2.679 0.227 1.00 32.02 C ATOM 307 CG LEU A 22 2.073 -1.939 1.165 1.00 64.10 C ATOM 308 CD1 LEU A 22 2.643 -2.752 2.335 1.00 21.05 C ATOM 309 CD2 LEU A 22 3.258 -1.410 0.349 1.00 30.45 C ATOM 0 H LEU A 22 1.342 -5.057 0.118 1.00 71.21 H new ATOM 0 HA LEU A 22 0.004 -3.316 1.971 1.00 3.43 H new ATOM 0 HB2 LEU A 22 1.675 -3.268 -0.483 1.00 32.02 H new ATOM 0 HB3 LEU A 22 0.541 -1.939 -0.350 1.00 32.02 H new ATOM 0 HG LEU A 22 1.467 -1.151 1.613 1.00 64.10 H new ATOM 0 HD11 LEU A 22 3.315 -2.125 2.920 1.00 21.05 H new ATOM 0 HD12 LEU A 22 1.827 -3.099 2.969 1.00 21.05 H new ATOM 0 HD13 LEU A 22 3.192 -3.610 1.948 1.00 21.05 H new ATOM 0 HD21 LEU A 22 3.950 -0.887 1.009 1.00 30.45 H new ATOM 0 HD22 LEU A 22 3.772 -2.244 -0.128 1.00 30.45 H new ATOM 0 HD23 LEU A 22 2.896 -0.722 -0.415 1.00 30.45 H new ATOM 320 N GLU A 23 -1.603 -4.129 -0.795 1.00 74.34 N ATOM 321 CA GLU A 23 -2.948 -4.137 -1.359 1.00 3.10 C ATOM 322 C GLU A 23 -3.907 -5.017 -0.544 1.00 31.05 C ATOM 323 O GLU A 23 -5.103 -4.712 -0.518 1.00 74.25 O ATOM 324 CB GLU A 23 -2.917 -4.535 -2.841 1.00 62.04 C ATOM 325 CG GLU A 23 -2.214 -5.869 -3.099 1.00 72.43 C ATOM 326 CD GLU A 23 -2.573 -6.490 -4.449 1.00 64.31 C ATOM 327 OE1 GLU A 23 -2.031 -6.067 -5.497 1.00 60.02 O ATOM 328 OE2 GLU A 23 -3.387 -7.438 -4.477 1.00 73.13 O ATOM 0 H GLU A 23 -0.915 -4.648 -1.341 1.00 74.34 H new ATOM 0 HA GLU A 23 -3.339 -3.121 -1.300 1.00 3.10 H new ATOM 0 HB2 GLU A 23 -3.939 -4.594 -3.215 1.00 62.04 H new ATOM 0 HB3 GLU A 23 -2.414 -3.752 -3.409 1.00 62.04 H new ATOM 0 HG2 GLU A 23 -1.135 -5.719 -3.051 1.00 72.43 H new ATOM 0 HG3 GLU A 23 -2.474 -6.568 -2.304 1.00 72.43 H new ATOM 333 N LYS A 24 -3.398 -6.049 0.150 1.00 0.53 N ATOM 334 CA LYS A 24 -4.168 -6.892 1.071 1.00 13.43 C ATOM 335 C LYS A 24 -4.852 -5.998 2.103 1.00 53.24 C ATOM 336 O LYS A 24 -6.076 -6.017 2.216 1.00 11.15 O ATOM 337 CB LYS A 24 -3.270 -7.948 1.762 1.00 4.54 C ATOM 338 CG LYS A 24 -3.512 -9.424 1.395 1.00 51.54 C ATOM 339 CD LYS A 24 -2.689 -9.932 0.202 1.00 15.44 C ATOM 340 CE LYS A 24 -3.231 -9.478 -1.156 1.00 14.33 C ATOM 341 NZ LYS A 24 -4.465 -10.200 -1.536 1.00 60.20 N ATOM 0 H LYS A 24 -2.418 -6.324 0.082 1.00 0.53 H new ATOM 0 HA LYS A 24 -4.921 -7.440 0.505 1.00 13.43 H new ATOM 0 HB2 LYS A 24 -2.231 -7.709 1.535 1.00 4.54 H new ATOM 0 HB3 LYS A 24 -3.393 -7.843 2.840 1.00 4.54 H new ATOM 0 HG2 LYS A 24 -3.286 -10.042 2.264 1.00 51.54 H new ATOM 0 HG3 LYS A 24 -4.570 -9.560 1.173 1.00 51.54 H new ATOM 0 HD2 LYS A 24 -1.661 -9.586 0.307 1.00 15.44 H new ATOM 0 HD3 LYS A 24 -2.663 -11.021 0.227 1.00 15.44 H new ATOM 0 HE2 LYS A 24 -3.434 -8.407 -1.125 1.00 14.33 H new ATOM 0 HE3 LYS A 24 -2.470 -9.636 -1.920 1.00 14.33 H new ATOM 0 HZ1 LYS A 24 -4.786 -9.872 -2.469 1.00 60.20 H new ATOM 0 HZ2 LYS A 24 -4.272 -11.221 -1.576 1.00 60.20 H new ATOM 0 HZ3 LYS A 24 -5.206 -10.015 -0.831 1.00 60.20 H new ATOM 351 N GLU A 25 -4.097 -5.171 2.825 1.00 5.24 N ATOM 352 CA GLU A 25 -4.642 -4.326 3.891 1.00 64.10 C ATOM 353 C GLU A 25 -5.470 -3.150 3.354 1.00 22.14 C ATOM 354 O GLU A 25 -6.146 -2.465 4.124 1.00 42.33 O ATOM 355 CB GLU A 25 -3.499 -3.854 4.804 1.00 24.23 C ATOM 356 CG GLU A 25 -3.332 -4.727 6.053 1.00 21.21 C ATOM 357 CD GLU A 25 -3.122 -6.205 5.725 1.00 45.24 C ATOM 358 OE1 GLU A 25 -4.143 -6.881 5.481 1.00 44.43 O ATOM 359 OE2 GLU A 25 -1.955 -6.663 5.743 1.00 53.12 O ATOM 0 H GLU A 25 -3.091 -5.067 2.689 1.00 5.24 H new ATOM 0 HA GLU A 25 -5.339 -4.927 4.476 1.00 64.10 H new ATOM 0 HB2 GLU A 25 -2.567 -3.854 4.240 1.00 24.23 H new ATOM 0 HB3 GLU A 25 -3.686 -2.825 5.109 1.00 24.23 H new ATOM 0 HG2 GLU A 25 -2.482 -4.365 6.632 1.00 21.21 H new ATOM 0 HG3 GLU A 25 -4.215 -4.622 6.683 1.00 21.21 H new ATOM 364 N PHE A 26 -5.467 -2.918 2.040 1.00 70.31 N ATOM 365 CA PHE A 26 -6.359 -1.968 1.382 1.00 43.53 C ATOM 366 C PHE A 26 -7.556 -2.680 0.741 1.00 15.32 C ATOM 367 O PHE A 26 -8.308 -2.066 -0.028 1.00 55.22 O ATOM 368 CB PHE A 26 -5.556 -1.171 0.349 1.00 45.15 C ATOM 369 CG PHE A 26 -6.181 0.154 -0.057 1.00 50.43 C ATOM 370 CD1 PHE A 26 -6.031 1.272 0.781 1.00 10.11 C ATOM 371 CD2 PHE A 26 -6.871 0.299 -1.279 1.00 44.43 C ATOM 372 CE1 PHE A 26 -6.569 2.512 0.405 1.00 62.35 C ATOM 373 CE2 PHE A 26 -7.404 1.543 -1.656 1.00 73.44 C ATOM 374 CZ PHE A 26 -7.256 2.654 -0.810 1.00 25.44 C ATOM 0 H PHE A 26 -4.835 -3.393 1.396 1.00 70.31 H new ATOM 0 HA PHE A 26 -6.768 -1.281 2.123 1.00 43.53 H new ATOM 0 HB2 PHE A 26 -4.561 -0.980 0.751 1.00 45.15 H new ATOM 0 HB3 PHE A 26 -5.427 -1.785 -0.543 1.00 45.15 H new ATOM 0 HD1 PHE A 26 -5.500 1.176 1.717 1.00 10.11 H new ATOM 0 HD2 PHE A 26 -6.991 -0.554 -1.931 1.00 44.43 H new ATOM 0 HE1 PHE A 26 -6.453 3.365 1.057 1.00 62.35 H new ATOM 0 HE2 PHE A 26 -7.927 1.645 -2.595 1.00 73.44 H new ATOM 0 HZ PHE A 26 -7.668 3.611 -1.093 1.00 25.44 H new ATOM 383 N HIS A 27 -7.719 -3.983 0.957 1.00 1.44 N ATOM 384 CA HIS A 27 -8.798 -4.748 0.371 1.00 34.31 C ATOM 385 C HIS A 27 -10.039 -4.634 1.251 1.00 51.23 C ATOM 386 O HIS A 27 -11.010 -4.007 0.837 1.00 75.44 O ATOM 387 CB HIS A 27 -8.347 -6.188 0.101 1.00 55.45 C ATOM 388 CG HIS A 27 -9.243 -6.852 -0.899 1.00 22.33 C ATOM 389 ND1 HIS A 27 -10.116 -7.879 -0.645 1.00 73.44 N ATOM 390 CD2 HIS A 27 -9.390 -6.486 -2.208 1.00 42.31 C ATOM 391 CE1 HIS A 27 -10.793 -8.112 -1.783 1.00 15.53 C ATOM 392 NE2 HIS A 27 -10.406 -7.273 -2.760 1.00 34.31 N ATOM 0 H HIS A 27 -7.098 -4.534 1.549 1.00 1.44 H new ATOM 0 HA HIS A 27 -9.072 -4.342 -0.603 1.00 34.31 H new ATOM 0 HB2 HIS A 27 -7.321 -6.189 -0.268 1.00 55.45 H new ATOM 0 HB3 HIS A 27 -8.352 -6.755 1.032 1.00 55.45 H new ATOM 0 HD2 HIS A 27 -8.823 -5.725 -2.724 1.00 42.31 H new ATOM 0 HE1 HIS A 27 -11.550 -8.874 -1.898 1.00 15.53 H new ATOM 0 HE2 HIS A 27 -10.777 -7.221 -3.709 1.00 34.31 H new ATOM 399 N CYS A 28 -10.024 -5.185 2.467 1.00 2.10 N ATOM 400 CA CYS A 28 -11.152 -5.100 3.376 1.00 52.54 C ATOM 401 C CYS A 28 -11.207 -3.679 3.920 1.00 24.13 C ATOM 402 O CYS A 28 -12.222 -2.997 3.767 1.00 62.41 O ATOM 403 CB CYS A 28 -10.998 -6.142 4.493 1.00 53.43 C ATOM 404 SG CYS A 28 -12.628 -6.690 5.065 1.00 73.32 S ATOM 0 H CYS A 28 -9.227 -5.700 2.842 1.00 2.10 H new ATOM 0 HA CYS A 28 -12.090 -5.318 2.865 1.00 52.54 H new ATOM 0 HB2 CYS A 28 -10.426 -6.995 4.128 1.00 53.43 H new ATOM 0 HB3 CYS A 28 -10.437 -5.715 5.324 1.00 53.43 H new ATOM 0 HG CYS A 28 -12.483 -7.573 6.008 1.00 73.32 H new ATOM 409 N LYS A 29 -10.111 -3.225 4.534 1.00 61.10 N ATOM 410 CA LYS A 29 -10.005 -1.864 5.028 1.00 61.02 C ATOM 411 C LYS A 29 -9.551 -0.932 3.904 1.00 70.12 C ATOM 412 O LYS A 29 -9.293 -1.360 2.776 1.00 21.40 O ATOM 413 CB LYS A 29 -9.085 -1.821 6.262 1.00 4.14 C ATOM 414 CG LYS A 29 -9.804 -2.374 7.503 1.00 24.04 C ATOM 415 CD LYS A 29 -8.885 -2.339 8.728 1.00 63.42 C ATOM 416 CE LYS A 29 -9.570 -2.658 10.067 1.00 3.31 C ATOM 417 NZ LYS A 29 -10.214 -3.985 10.110 1.00 24.14 N ATOM 0 H LYS A 29 -9.280 -3.793 4.698 1.00 61.10 H new ATOM 0 HA LYS A 29 -10.982 -1.507 5.354 1.00 61.02 H new ATOM 0 HB2 LYS A 29 -8.184 -2.404 6.069 1.00 4.14 H new ATOM 0 HB3 LYS A 29 -8.767 -0.795 6.448 1.00 4.14 H new ATOM 0 HG2 LYS A 29 -10.701 -1.788 7.700 1.00 24.04 H new ATOM 0 HG3 LYS A 29 -10.127 -3.398 7.315 1.00 24.04 H new ATOM 0 HD2 LYS A 29 -8.073 -3.050 8.574 1.00 63.42 H new ATOM 0 HD3 LYS A 29 -8.433 -1.349 8.796 1.00 63.42 H new ATOM 0 HE2 LYS A 29 -8.830 -2.598 10.865 1.00 3.31 H new ATOM 0 HE3 LYS A 29 -10.321 -1.894 10.270 1.00 3.31 H new ATOM 0 HZ1 LYS A 29 -10.653 -4.128 11.042 1.00 24.14 H new ATOM 0 HZ2 LYS A 29 -10.944 -4.041 9.371 1.00 24.14 H new ATOM 0 HZ3 LYS A 29 -9.500 -4.723 9.947 1.00 24.14 H new ATOM 427 N LYS A 30 -9.477 0.369 4.199 1.00 21.44 N ATOM 428 CA LYS A 30 -8.904 1.385 3.308 1.00 13.32 C ATOM 429 C LYS A 30 -7.869 2.258 4.029 1.00 5.45 C ATOM 430 O LYS A 30 -7.261 3.133 3.413 1.00 52.11 O ATOM 431 CB LYS A 30 -10.036 2.221 2.671 1.00 43.22 C ATOM 432 CG LYS A 30 -10.955 1.414 1.732 1.00 44.15 C ATOM 433 CD LYS A 30 -10.267 1.024 0.413 1.00 30.42 C ATOM 434 CE LYS A 30 -11.120 0.082 -0.446 1.00 61.22 C ATOM 435 NZ LYS A 30 -11.079 -1.322 0.018 1.00 42.21 N ATOM 0 H LYS A 30 -9.820 0.754 5.079 1.00 21.44 H new ATOM 0 HA LYS A 30 -8.363 0.881 2.507 1.00 13.32 H new ATOM 0 HB2 LYS A 30 -10.640 2.661 3.464 1.00 43.22 H new ATOM 0 HB3 LYS A 30 -9.595 3.046 2.111 1.00 43.22 H new ATOM 0 HG2 LYS A 30 -11.287 0.511 2.244 1.00 44.15 H new ATOM 0 HG3 LYS A 30 -11.847 2.001 1.511 1.00 44.15 H new ATOM 0 HD2 LYS A 30 -10.045 1.927 -0.156 1.00 30.42 H new ATOM 0 HD3 LYS A 30 -9.314 0.544 0.634 1.00 30.42 H new ATOM 0 HE2 LYS A 30 -12.153 0.430 -0.441 1.00 61.22 H new ATOM 0 HE3 LYS A 30 -10.774 0.128 -1.478 1.00 61.22 H new ATOM 0 HZ1 LYS A 30 -11.646 -1.915 -0.621 1.00 42.21 H new ATOM 0 HZ2 LYS A 30 -10.095 -1.658 0.020 1.00 42.21 H new ATOM 0 HZ3 LYS A 30 -11.467 -1.381 0.981 1.00 42.21 H new ATOM 445 N TYR A 31 -7.649 2.062 5.327 1.00 21.05 N ATOM 446 CA TYR A 31 -6.658 2.760 6.138 1.00 3.33 C ATOM 447 C TYR A 31 -6.390 1.912 7.382 1.00 64.01 C ATOM 448 O TYR A 31 -6.982 0.847 7.550 1.00 50.30 O ATOM 449 CB TYR A 31 -7.135 4.180 6.492 1.00 45.12 C ATOM 450 CG TYR A 31 -8.564 4.260 6.974 1.00 14.35 C ATOM 451 CD1 TYR A 31 -9.601 4.378 6.032 1.00 44.22 C ATOM 452 CD2 TYR A 31 -8.865 4.198 8.347 1.00 43.22 C ATOM 453 CE1 TYR A 31 -10.938 4.399 6.446 1.00 5.14 C ATOM 454 CE2 TYR A 31 -10.202 4.225 8.773 1.00 34.14 C ATOM 455 CZ TYR A 31 -11.242 4.294 7.819 1.00 54.44 C ATOM 456 OH TYR A 31 -12.541 4.241 8.202 1.00 34.14 O ATOM 0 H TYR A 31 -8.183 1.380 5.866 1.00 21.05 H new ATOM 0 HA TYR A 31 -5.729 2.886 5.582 1.00 3.33 H new ATOM 0 HB2 TYR A 31 -6.482 4.587 7.264 1.00 45.12 H new ATOM 0 HB3 TYR A 31 -7.025 4.816 5.613 1.00 45.12 H new ATOM 0 HD1 TYR A 31 -9.364 4.453 4.981 1.00 44.22 H new ATOM 0 HD2 TYR A 31 -8.068 4.130 9.072 1.00 43.22 H new ATOM 0 HE1 TYR A 31 -11.731 4.495 5.719 1.00 5.14 H new ATOM 0 HE2 TYR A 31 -10.435 4.193 9.827 1.00 34.14 H new ATOM 0 HH TYR A 31 -12.592 4.168 9.178 1.00 34.14 H new ATOM 465 N LEU A 32 -5.462 2.364 8.227 1.00 63.12 N ATOM 466 CA LEU A 32 -4.860 1.587 9.302 1.00 53.42 C ATOM 467 C LEU A 32 -4.812 2.445 10.551 1.00 51.53 C ATOM 468 O LEU A 32 -4.584 3.659 10.464 1.00 64.44 O ATOM 469 CB LEU A 32 -3.424 1.195 8.907 1.00 2.53 C ATOM 470 CG LEU A 32 -3.317 0.240 7.703 1.00 50.23 C ATOM 471 CD1 LEU A 32 -1.864 0.215 7.216 1.00 23.41 C ATOM 472 CD2 LEU A 32 -3.816 -1.160 8.062 1.00 32.13 C ATOM 0 H LEU A 32 -5.099 3.316 8.176 1.00 63.12 H new ATOM 0 HA LEU A 32 -5.447 0.687 9.484 1.00 53.42 H new ATOM 0 HB2 LEU A 32 -2.865 2.103 8.682 1.00 2.53 H new ATOM 0 HB3 LEU A 32 -2.942 0.728 9.766 1.00 2.53 H new ATOM 0 HG LEU A 32 -3.955 0.600 6.896 1.00 50.23 H new ATOM 0 HD11 LEU A 32 -1.778 -0.459 6.363 1.00 23.41 H new ATOM 0 HD12 LEU A 32 -1.563 1.219 6.917 1.00 23.41 H new ATOM 0 HD13 LEU A 32 -1.217 -0.133 8.021 1.00 23.41 H new ATOM 0 HD21 LEU A 32 -3.728 -1.812 7.193 1.00 32.13 H new ATOM 0 HD22 LEU A 32 -3.216 -1.562 8.879 1.00 32.13 H new ATOM 0 HD23 LEU A 32 -4.860 -1.106 8.371 1.00 32.13 H new ATOM 483 N SER A 33 -4.998 1.799 11.698 1.00 23.11 N ATOM 484 CA SER A 33 -4.707 2.374 12.995 1.00 41.21 C ATOM 485 C SER A 33 -3.189 2.484 13.176 1.00 13.41 C ATOM 486 O SER A 33 -2.411 1.881 12.432 1.00 73.43 O ATOM 487 CB SER A 33 -5.363 1.502 14.067 1.00 5.35 C ATOM 488 OG SER A 33 -5.597 2.228 15.254 1.00 12.11 O ATOM 0 H SER A 33 -5.361 0.847 11.747 1.00 23.11 H new ATOM 0 HA SER A 33 -5.113 3.382 13.081 1.00 41.21 H new ATOM 0 HB2 SER A 33 -6.306 1.107 13.689 1.00 5.35 H new ATOM 0 HB3 SER A 33 -4.723 0.646 14.283 1.00 5.35 H new ATOM 0 HG SER A 33 -6.018 1.643 15.918 1.00 12.11 H new ATOM 493 N LEU A 34 -2.777 3.249 14.188 1.00 4.21 N ATOM 494 CA LEU A 34 -1.371 3.492 14.504 1.00 21.15 C ATOM 495 C LEU A 34 -0.649 2.180 14.790 1.00 1.51 C ATOM 496 O LEU A 34 0.358 1.868 14.158 1.00 22.22 O ATOM 497 CB LEU A 34 -1.250 4.492 15.674 1.00 73.34 C ATOM 498 CG LEU A 34 -1.035 5.933 15.168 1.00 50.53 C ATOM 499 CD1 LEU A 34 -1.372 6.957 16.256 1.00 2.41 C ATOM 500 CD2 LEU A 34 0.419 6.141 14.732 1.00 14.12 C ATOM 0 H LEU A 34 -3.422 3.724 14.820 1.00 4.21 H new ATOM 0 HA LEU A 34 -0.884 3.942 13.639 1.00 21.15 H new ATOM 0 HB2 LEU A 34 -2.152 4.451 16.284 1.00 73.34 H new ATOM 0 HB3 LEU A 34 -0.418 4.203 16.316 1.00 73.34 H new ATOM 0 HG LEU A 34 -1.700 6.080 14.317 1.00 50.53 H new ATOM 0 HD11 LEU A 34 -1.211 7.964 15.871 1.00 2.41 H new ATOM 0 HD12 LEU A 34 -2.415 6.844 16.551 1.00 2.41 H new ATOM 0 HD13 LEU A 34 -0.730 6.793 17.121 1.00 2.41 H new ATOM 0 HD21 LEU A 34 0.550 7.164 14.378 1.00 14.12 H new ATOM 0 HD22 LEU A 34 1.082 5.962 15.579 1.00 14.12 H new ATOM 0 HD23 LEU A 34 0.661 5.445 13.928 1.00 14.12 H new ATOM 511 N THR A 35 -1.204 1.398 15.708 1.00 64.13 N ATOM 512 CA THR A 35 -0.618 0.142 16.154 1.00 32.14 C ATOM 513 C THR A 35 -0.496 -0.836 14.978 1.00 62.40 C ATOM 514 O THR A 35 0.547 -1.454 14.791 1.00 22.42 O ATOM 515 CB THR A 35 -1.477 -0.445 17.286 1.00 62.32 C ATOM 516 OG1 THR A 35 -1.971 0.579 18.143 1.00 70.04 O ATOM 517 CG2 THR A 35 -0.684 -1.471 18.094 1.00 11.55 C ATOM 0 H THR A 35 -2.086 1.622 16.169 1.00 64.13 H new ATOM 0 HA THR A 35 0.387 0.320 16.537 1.00 32.14 H new ATOM 0 HB THR A 35 -2.329 -0.946 16.826 1.00 62.32 H new ATOM 0 HG1 THR A 35 -2.515 0.178 18.852 1.00 70.04 H new ATOM 0 HG21 THR A 35 -1.312 -1.872 18.889 1.00 11.55 H new ATOM 0 HG22 THR A 35 -0.365 -2.282 17.439 1.00 11.55 H new ATOM 0 HG23 THR A 35 0.192 -0.992 18.531 1.00 11.55 H new ATOM 525 N GLU A 36 -1.535 -0.933 14.144 1.00 62.21 N ATOM 526 CA GLU A 36 -1.604 -1.832 12.991 1.00 22.11 C ATOM 527 C GLU A 36 -0.446 -1.528 12.039 1.00 54.21 C ATOM 528 O GLU A 36 0.220 -2.424 11.533 1.00 3.24 O ATOM 529 CB GLU A 36 -2.936 -1.633 12.246 1.00 1.12 C ATOM 530 CG GLU A 36 -4.201 -1.683 13.124 1.00 43.33 C ATOM 531 CD GLU A 36 -4.894 -3.036 13.245 1.00 1.12 C ATOM 532 OE1 GLU A 36 -4.885 -3.835 12.284 1.00 63.20 O ATOM 533 OE2 GLU A 36 -5.599 -3.215 14.260 1.00 22.24 O ATOM 0 H GLU A 36 -2.378 -0.370 14.257 1.00 62.21 H new ATOM 0 HA GLU A 36 -1.537 -2.863 13.340 1.00 22.11 H new ATOM 0 HB2 GLU A 36 -2.907 -0.670 11.736 1.00 1.12 H new ATOM 0 HB3 GLU A 36 -3.019 -2.399 11.475 1.00 1.12 H new ATOM 0 HG2 GLU A 36 -3.934 -1.346 14.126 1.00 43.33 H new ATOM 0 HG3 GLU A 36 -4.920 -0.966 12.727 1.00 43.33 H new ATOM 538 N ARG A 37 -0.170 -0.241 11.815 1.00 74.43 N ATOM 539 CA ARG A 37 0.928 0.186 10.963 1.00 13.12 C ATOM 540 C ARG A 37 2.288 -0.194 11.555 1.00 74.32 C ATOM 541 O ARG A 37 3.215 -0.420 10.778 1.00 3.13 O ATOM 542 CB ARG A 37 0.760 1.687 10.719 1.00 31.41 C ATOM 543 CG ARG A 37 1.800 2.259 9.753 1.00 33.15 C ATOM 544 CD ARG A 37 1.283 3.574 9.172 1.00 54.10 C ATOM 545 NE ARG A 37 0.266 3.355 8.131 1.00 33.13 N ATOM 546 CZ ARG A 37 -0.555 4.291 7.644 1.00 72.01 C ATOM 547 NH1 ARG A 37 -0.563 5.519 8.156 1.00 41.20 N ATOM 548 NH2 ARG A 37 -1.340 3.986 6.614 1.00 74.30 N ATOM 0 H ARG A 37 -0.703 0.528 12.221 1.00 74.43 H new ATOM 0 HA ARG A 37 0.901 -0.332 10.004 1.00 13.12 H new ATOM 0 HB2 ARG A 37 -0.238 1.875 10.322 1.00 31.41 H new ATOM 0 HB3 ARG A 37 0.829 2.214 11.671 1.00 31.41 H new ATOM 0 HG2 ARG A 37 2.744 2.424 10.273 1.00 33.15 H new ATOM 0 HG3 ARG A 37 1.998 1.547 8.951 1.00 33.15 H new ATOM 0 HD2 ARG A 37 0.859 4.181 9.971 1.00 54.10 H new ATOM 0 HD3 ARG A 37 2.116 4.137 8.752 1.00 54.10 H new ATOM 0 HE ARG A 37 0.181 2.413 7.750 1.00 33.13 H new ATOM 0 HH11 ARG A 37 0.061 5.754 8.928 1.00 41.20 H new ATOM 0 HH12 ARG A 37 -1.193 6.226 7.777 1.00 41.20 H new ATOM 0 HH21 ARG A 37 -1.309 3.050 6.209 1.00 74.30 H new ATOM 0 HH22 ARG A 37 -1.973 4.688 6.230 1.00 74.30 H new ATOM 559 N SER A 38 2.410 -0.300 12.880 1.00 11.32 N ATOM 560 CA SER A 38 3.569 -0.894 13.533 1.00 64.01 C ATOM 561 C SER A 38 3.655 -2.375 13.142 1.00 34.45 C ATOM 562 O SER A 38 4.696 -2.810 12.646 1.00 24.15 O ATOM 563 CB SER A 38 3.471 -0.706 15.060 1.00 31.13 C ATOM 564 OG SER A 38 4.721 -0.350 15.636 1.00 4.35 O ATOM 0 H SER A 38 1.698 0.028 13.532 1.00 11.32 H new ATOM 0 HA SER A 38 4.483 -0.398 13.206 1.00 64.01 H new ATOM 0 HB2 SER A 38 2.736 0.067 15.283 1.00 31.13 H new ATOM 0 HB3 SER A 38 3.112 -1.628 15.516 1.00 31.13 H new ATOM 0 HG SER A 38 4.615 -0.239 16.604 1.00 4.35 H new ATOM 569 N GLN A 39 2.563 -3.132 13.320 1.00 22.44 N ATOM 570 CA GLN A 39 2.513 -4.567 13.044 1.00 24.25 C ATOM 571 C GLN A 39 2.977 -4.854 11.614 1.00 23.45 C ATOM 572 O GLN A 39 3.822 -5.724 11.408 1.00 62.23 O ATOM 573 CB GLN A 39 1.101 -5.145 13.274 1.00 1.35 C ATOM 574 CG GLN A 39 0.531 -4.944 14.687 1.00 61.22 C ATOM 575 CD GLN A 39 1.343 -5.671 15.749 1.00 2.12 C ATOM 576 OE1 GLN A 39 2.367 -5.185 16.226 1.00 71.30 O ATOM 577 NE2 GLN A 39 0.919 -6.858 16.137 1.00 72.03 N ATOM 0 H GLN A 39 1.680 -2.756 13.665 1.00 22.44 H new ATOM 0 HA GLN A 39 3.190 -5.058 13.743 1.00 24.25 H new ATOM 0 HB2 GLN A 39 0.419 -4.689 12.557 1.00 1.35 H new ATOM 0 HB3 GLN A 39 1.124 -6.213 13.058 1.00 1.35 H new ATOM 0 HG2 GLN A 39 0.507 -3.879 14.918 1.00 61.22 H new ATOM 0 HG3 GLN A 39 -0.499 -5.300 14.714 1.00 61.22 H new ATOM 0 HE21 GLN A 39 0.068 -7.252 15.735 1.00 72.03 H new ATOM 0 HE22 GLN A 39 1.442 -7.382 16.839 1.00 72.03 H new ATOM 584 N ILE A 40 2.437 -4.118 10.641 1.00 71.20 N ATOM 585 CA ILE A 40 2.729 -4.260 9.217 1.00 43.34 C ATOM 586 C ILE A 40 4.191 -3.901 8.940 1.00 12.22 C ATOM 587 O ILE A 40 4.870 -4.630 8.220 1.00 24.02 O ATOM 588 CB ILE A 40 1.744 -3.385 8.407 1.00 64.00 C ATOM 589 CG1 ILE A 40 0.311 -3.942 8.560 1.00 50.51 C ATOM 590 CG2 ILE A 40 2.102 -3.309 6.910 1.00 5.55 C ATOM 591 CD1 ILE A 40 -0.763 -2.899 8.265 1.00 63.12 C ATOM 0 H ILE A 40 1.759 -3.380 10.832 1.00 71.20 H new ATOM 0 HA ILE A 40 2.593 -5.295 8.905 1.00 43.34 H new ATOM 0 HB ILE A 40 1.811 -2.374 8.809 1.00 64.00 H new ATOM 0 HG12 ILE A 40 0.182 -4.790 7.888 1.00 50.51 H new ATOM 0 HG13 ILE A 40 0.178 -4.317 9.575 1.00 50.51 H new ATOM 0 HG21 ILE A 40 1.376 -2.682 6.394 1.00 5.55 H new ATOM 0 HG22 ILE A 40 3.098 -2.881 6.795 1.00 5.55 H new ATOM 0 HG23 ILE A 40 2.086 -4.311 6.481 1.00 5.55 H new ATOM 0 HD11 ILE A 40 -1.749 -3.347 8.388 1.00 63.12 H new ATOM 0 HD12 ILE A 40 -0.656 -2.062 8.954 1.00 63.12 H new ATOM 0 HD13 ILE A 40 -0.652 -2.542 7.241 1.00 63.12 H new ATOM 602 N ALA A 41 4.684 -2.786 9.494 1.00 45.42 N ATOM 603 CA ALA A 41 6.060 -2.364 9.277 1.00 23.04 C ATOM 604 C ALA A 41 7.029 -3.469 9.707 1.00 34.21 C ATOM 605 O ALA A 41 7.943 -3.815 8.959 1.00 41.12 O ATOM 606 CB ALA A 41 6.332 -1.047 10.011 1.00 21.32 C ATOM 0 H ALA A 41 4.144 -2.164 10.095 1.00 45.42 H new ATOM 0 HA ALA A 41 6.218 -2.186 8.213 1.00 23.04 H new ATOM 0 HB1 ALA A 41 7.365 -0.742 9.841 1.00 21.32 H new ATOM 0 HB2 ALA A 41 5.659 -0.276 9.636 1.00 21.32 H new ATOM 0 HB3 ALA A 41 6.166 -1.185 11.079 1.00 21.32 H new ATOM 612 N HIS A 42 6.806 -4.045 10.888 1.00 53.10 N ATOM 613 CA HIS A 42 7.583 -5.168 11.389 1.00 72.11 C ATOM 614 C HIS A 42 7.419 -6.391 10.468 1.00 72.11 C ATOM 615 O HIS A 42 8.420 -6.997 10.072 1.00 5.12 O ATOM 616 CB HIS A 42 7.169 -5.458 12.842 1.00 65.41 C ATOM 617 CG HIS A 42 7.715 -4.465 13.851 1.00 14.15 C ATOM 618 ND1 HIS A 42 8.406 -4.795 14.994 1.00 64.24 N ATOM 619 CD2 HIS A 42 7.627 -3.097 13.817 1.00 52.24 C ATOM 620 CE1 HIS A 42 8.741 -3.660 15.625 1.00 22.15 C ATOM 621 NE2 HIS A 42 8.310 -2.589 14.933 1.00 74.31 N ATOM 0 H HIS A 42 6.072 -3.739 11.527 1.00 53.10 H new ATOM 0 HA HIS A 42 8.645 -4.922 11.387 1.00 72.11 H new ATOM 0 HB2 HIS A 42 6.081 -5.462 12.905 1.00 65.41 H new ATOM 0 HB3 HIS A 42 7.508 -6.458 13.112 1.00 65.41 H new ATOM 0 HD2 HIS A 42 7.121 -2.513 13.063 1.00 52.24 H new ATOM 0 HE1 HIS A 42 9.282 -3.612 16.559 1.00 22.15 H new ATOM 0 HE2 HIS A 42 8.451 -1.607 15.171 1.00 74.31 H new ATOM 628 N ALA A 43 6.181 -6.737 10.101 1.00 51.32 N ATOM 629 CA ALA A 43 5.857 -7.957 9.367 1.00 33.21 C ATOM 630 C ALA A 43 6.353 -7.974 7.918 1.00 64.20 C ATOM 631 O ALA A 43 6.506 -9.055 7.341 1.00 42.14 O ATOM 632 CB ALA A 43 4.341 -8.182 9.390 1.00 14.45 C ATOM 0 H ALA A 43 5.364 -6.164 10.311 1.00 51.32 H new ATOM 0 HA ALA A 43 6.384 -8.763 9.877 1.00 33.21 H new ATOM 0 HB1 ALA A 43 4.100 -9.093 8.842 1.00 14.45 H new ATOM 0 HB2 ALA A 43 4.003 -8.279 10.422 1.00 14.45 H new ATOM 0 HB3 ALA A 43 3.840 -7.334 8.923 1.00 14.45 H new ATOM 638 N LEU A 44 6.597 -6.806 7.318 1.00 3.41 N ATOM 639 CA LEU A 44 6.987 -6.677 5.912 1.00 33.21 C ATOM 640 C LEU A 44 8.396 -6.116 5.743 1.00 53.33 C ATOM 641 O LEU A 44 8.860 -5.969 4.611 1.00 41.53 O ATOM 642 CB LEU A 44 5.973 -5.804 5.157 1.00 33.31 C ATOM 643 CG LEU A 44 4.518 -6.310 5.186 1.00 74.20 C ATOM 644 CD1 LEU A 44 3.670 -5.386 4.310 1.00 62.14 C ATOM 645 CD2 LEU A 44 4.377 -7.752 4.684 1.00 71.31 C ATOM 0 H LEU A 44 6.528 -5.911 7.802 1.00 3.41 H new ATOM 0 HA LEU A 44 6.990 -7.681 5.488 1.00 33.21 H new ATOM 0 HB2 LEU A 44 5.999 -4.799 5.578 1.00 33.31 H new ATOM 0 HB3 LEU A 44 6.291 -5.723 4.118 1.00 33.31 H new ATOM 0 HG LEU A 44 4.182 -6.301 6.223 1.00 74.20 H new ATOM 0 HD11 LEU A 44 2.635 -5.727 4.317 1.00 62.14 H new ATOM 0 HD12 LEU A 44 3.719 -4.369 4.699 1.00 62.14 H new ATOM 0 HD13 LEU A 44 4.051 -5.402 3.289 1.00 62.14 H new ATOM 0 HD21 LEU A 44 3.330 -8.052 4.728 1.00 71.31 H new ATOM 0 HD22 LEU A 44 4.729 -7.815 3.654 1.00 71.31 H new ATOM 0 HD23 LEU A 44 4.971 -8.416 5.312 1.00 71.31 H new ATOM 656 N LYS A 45 9.090 -5.808 6.841 1.00 25.33 N ATOM 657 CA LYS A 45 10.342 -5.060 6.857 1.00 50.12 C ATOM 658 C LYS A 45 10.220 -3.731 6.118 1.00 42.51 C ATOM 659 O LYS A 45 10.894 -3.469 5.121 1.00 23.15 O ATOM 660 CB LYS A 45 11.535 -5.924 6.398 1.00 41.51 C ATOM 661 CG LYS A 45 12.763 -5.559 7.241 1.00 72.01 C ATOM 662 CD LYS A 45 12.664 -6.194 8.639 1.00 1.53 C ATOM 663 CE LYS A 45 13.411 -5.355 9.677 1.00 52.52 C ATOM 664 NZ LYS A 45 13.316 -5.927 11.037 1.00 73.44 N ATOM 0 H LYS A 45 8.782 -6.084 7.774 1.00 25.33 H new ATOM 0 HA LYS A 45 10.558 -4.797 7.892 1.00 50.12 H new ATOM 0 HB2 LYS A 45 11.300 -6.982 6.512 1.00 41.51 H new ATOM 0 HB3 LYS A 45 11.739 -5.754 5.341 1.00 41.51 H new ATOM 0 HG2 LYS A 45 13.669 -5.903 6.742 1.00 72.01 H new ATOM 0 HG3 LYS A 45 12.840 -4.476 7.332 1.00 72.01 H new ATOM 0 HD2 LYS A 45 11.617 -6.287 8.927 1.00 1.53 H new ATOM 0 HD3 LYS A 45 13.078 -7.202 8.615 1.00 1.53 H new ATOM 0 HE2 LYS A 45 14.460 -5.277 9.391 1.00 52.52 H new ATOM 0 HE3 LYS A 45 13.006 -4.343 9.682 1.00 52.52 H new ATOM 0 HZ1 LYS A 45 13.837 -5.324 11.705 1.00 73.44 H new ATOM 0 HZ2 LYS A 45 12.317 -5.978 11.323 1.00 73.44 H new ATOM 0 HZ3 LYS A 45 13.726 -6.883 11.041 1.00 73.44 H new ATOM 674 N LEU A 46 9.347 -2.884 6.639 1.00 12.51 N ATOM 675 CA LEU A 46 9.171 -1.498 6.295 1.00 32.03 C ATOM 676 C LEU A 46 9.292 -0.712 7.594 1.00 5.44 C ATOM 677 O LEU A 46 9.624 -1.244 8.657 1.00 44.11 O ATOM 678 CB LEU A 46 7.792 -1.342 5.631 1.00 5.21 C ATOM 679 CG LEU A 46 7.721 -1.920 4.208 1.00 43.44 C ATOM 680 CD1 LEU A 46 6.267 -1.963 3.728 1.00 52.51 C ATOM 681 CD2 LEU A 46 8.556 -1.152 3.174 1.00 24.02 C ATOM 0 H LEU A 46 8.698 -3.179 7.368 1.00 12.51 H new ATOM 0 HA LEU A 46 9.914 -1.128 5.589 1.00 32.03 H new ATOM 0 HB2 LEU A 46 7.043 -1.834 6.251 1.00 5.21 H new ATOM 0 HB3 LEU A 46 7.533 -0.284 5.597 1.00 5.21 H new ATOM 0 HG LEU A 46 8.145 -2.922 4.281 1.00 43.44 H new ATOM 0 HD11 LEU A 46 6.229 -2.374 2.719 1.00 52.51 H new ATOM 0 HD12 LEU A 46 5.681 -2.592 4.398 1.00 52.51 H new ATOM 0 HD13 LEU A 46 5.855 -0.954 3.724 1.00 52.51 H new ATOM 0 HD21 LEU A 46 8.451 -1.625 2.198 1.00 24.02 H new ATOM 0 HD22 LEU A 46 8.207 -0.121 3.118 1.00 24.02 H new ATOM 0 HD23 LEU A 46 9.605 -1.164 3.472 1.00 24.02 H new ATOM 692 N SER A 47 8.995 0.568 7.491 1.00 53.51 N ATOM 693 CA SER A 47 8.861 1.486 8.608 1.00 24.11 C ATOM 694 C SER A 47 7.525 2.206 8.468 1.00 65.43 C ATOM 695 O SER A 47 6.920 2.191 7.391 1.00 25.05 O ATOM 696 CB SER A 47 10.042 2.453 8.611 1.00 21.12 C ATOM 697 OG SER A 47 11.254 1.756 8.796 1.00 1.15 O ATOM 0 H SER A 47 8.833 1.017 6.590 1.00 53.51 H new ATOM 0 HA SER A 47 8.873 0.960 9.562 1.00 24.11 H new ATOM 0 HB2 SER A 47 10.072 3.002 7.670 1.00 21.12 H new ATOM 0 HB3 SER A 47 9.915 3.189 9.405 1.00 21.12 H new ATOM 0 HG SER A 47 12.000 2.391 8.794 1.00 1.15 H new ATOM 702 N GLU A 48 7.068 2.863 9.535 1.00 42.12 N ATOM 703 CA GLU A 48 5.728 3.446 9.623 1.00 25.02 C ATOM 704 C GLU A 48 5.476 4.409 8.460 1.00 3.13 C ATOM 705 O GLU A 48 4.386 4.438 7.899 1.00 4.52 O ATOM 706 CB GLU A 48 5.568 4.166 10.976 1.00 1.33 C ATOM 707 CG GLU A 48 5.486 3.175 12.149 1.00 25.13 C ATOM 708 CD GLU A 48 5.663 3.814 13.532 1.00 52.44 C ATOM 709 OE1 GLU A 48 5.268 4.984 13.753 1.00 52.32 O ATOM 710 OE2 GLU A 48 6.168 3.102 14.435 1.00 54.42 O ATOM 0 H GLU A 48 7.627 3.007 10.376 1.00 42.12 H new ATOM 0 HA GLU A 48 4.989 2.648 9.556 1.00 25.02 H new ATOM 0 HB2 GLU A 48 6.410 4.841 11.130 1.00 1.33 H new ATOM 0 HB3 GLU A 48 4.667 4.780 10.956 1.00 1.33 H new ATOM 0 HG2 GLU A 48 4.520 2.671 12.116 1.00 25.13 H new ATOM 0 HG3 GLU A 48 6.250 2.409 12.016 1.00 25.13 H new ATOM 715 N VAL A 49 6.510 5.143 8.060 1.00 42.51 N ATOM 716 CA VAL A 49 6.524 6.119 6.985 1.00 71.24 C ATOM 717 C VAL A 49 6.360 5.408 5.648 1.00 52.11 C ATOM 718 O VAL A 49 5.479 5.785 4.883 1.00 34.25 O ATOM 719 CB VAL A 49 7.834 6.924 7.076 1.00 70.32 C ATOM 720 CG1 VAL A 49 8.159 7.724 5.814 1.00 74.14 C ATOM 721 CG2 VAL A 49 7.728 7.916 8.238 1.00 41.41 C ATOM 0 H VAL A 49 7.421 5.063 8.512 1.00 42.51 H new ATOM 0 HA VAL A 49 5.692 6.818 7.074 1.00 71.24 H new ATOM 0 HB VAL A 49 8.631 6.194 7.218 1.00 70.32 H new ATOM 0 HG11 VAL A 49 9.095 8.263 5.956 1.00 74.14 H new ATOM 0 HG12 VAL A 49 8.257 7.044 4.967 1.00 74.14 H new ATOM 0 HG13 VAL A 49 7.357 8.435 5.617 1.00 74.14 H new ATOM 0 HG21 VAL A 49 8.651 8.491 8.311 1.00 41.41 H new ATOM 0 HG22 VAL A 49 6.892 8.593 8.063 1.00 41.41 H new ATOM 0 HG23 VAL A 49 7.566 7.371 9.168 1.00 41.41 H new ATOM 731 N GLN A 50 7.157 4.374 5.361 1.00 12.52 N ATOM 732 CA GLN A 50 7.072 3.673 4.093 1.00 11.34 C ATOM 733 C GLN A 50 5.656 3.114 3.915 1.00 42.52 C ATOM 734 O GLN A 50 5.091 3.211 2.827 1.00 5.21 O ATOM 735 CB GLN A 50 8.109 2.534 4.024 1.00 74.00 C ATOM 736 CG GLN A 50 9.526 2.879 4.510 1.00 71.40 C ATOM 737 CD GLN A 50 10.566 1.803 4.199 1.00 4.45 C ATOM 738 OE1 GLN A 50 10.957 1.041 5.077 1.00 4.42 O ATOM 739 NE2 GLN A 50 11.055 1.726 2.973 1.00 50.51 N ATOM 0 H GLN A 50 7.867 4.010 5.996 1.00 12.52 H new ATOM 0 HA GLN A 50 7.290 4.374 3.287 1.00 11.34 H new ATOM 0 HB2 GLN A 50 7.738 1.696 4.615 1.00 74.00 H new ATOM 0 HB3 GLN A 50 8.174 2.192 2.991 1.00 74.00 H new ATOM 0 HG2 GLN A 50 9.839 3.817 4.051 1.00 71.40 H new ATOM 0 HG3 GLN A 50 9.500 3.045 5.587 1.00 71.40 H new ATOM 0 HE21 GLN A 50 10.723 2.365 2.250 1.00 50.51 H new ATOM 0 HE22 GLN A 50 11.764 1.028 2.750 1.00 50.51 H new ATOM 746 N VAL A 51 5.073 2.558 4.985 1.00 30.05 N ATOM 747 CA VAL A 51 3.714 2.012 4.916 1.00 72.03 C ATOM 748 C VAL A 51 2.748 3.180 4.662 1.00 53.51 C ATOM 749 O VAL A 51 1.933 3.159 3.738 1.00 51.20 O ATOM 750 CB VAL A 51 3.375 1.220 6.201 1.00 71.32 C ATOM 751 CG1 VAL A 51 1.961 0.620 6.133 1.00 41.12 C ATOM 752 CG2 VAL A 51 4.358 0.067 6.460 1.00 25.41 C ATOM 0 H VAL A 51 5.517 2.475 5.900 1.00 30.05 H new ATOM 0 HA VAL A 51 3.623 1.299 4.097 1.00 72.03 H new ATOM 0 HB VAL A 51 3.445 1.943 7.014 1.00 71.32 H new ATOM 0 HG11 VAL A 51 1.755 0.070 7.051 1.00 41.12 H new ATOM 0 HG12 VAL A 51 1.231 1.421 6.018 1.00 41.12 H new ATOM 0 HG13 VAL A 51 1.894 -0.057 5.282 1.00 41.12 H new ATOM 0 HG21 VAL A 51 4.074 -0.455 7.374 1.00 25.41 H new ATOM 0 HG22 VAL A 51 4.332 -0.629 5.621 1.00 25.41 H new ATOM 0 HG23 VAL A 51 5.366 0.466 6.569 1.00 25.41 H new ATOM 762 N LYS A 52 2.845 4.225 5.484 1.00 54.14 N ATOM 763 CA LYS A 52 2.003 5.409 5.440 1.00 30.33 C ATOM 764 C LYS A 52 1.970 6.046 4.061 1.00 42.12 C ATOM 765 O LYS A 52 0.871 6.324 3.592 1.00 43.51 O ATOM 766 CB LYS A 52 2.494 6.363 6.529 1.00 31.22 C ATOM 767 CG LYS A 52 1.927 7.779 6.487 1.00 13.52 C ATOM 768 CD LYS A 52 2.382 8.468 7.774 1.00 33.22 C ATOM 769 CE LYS A 52 2.211 9.975 7.665 1.00 64.23 C ATOM 770 NZ LYS A 52 2.329 10.604 9.000 1.00 72.22 N ATOM 0 H LYS A 52 3.542 4.266 6.227 1.00 54.14 H new ATOM 0 HA LYS A 52 0.965 5.139 5.635 1.00 30.33 H new ATOM 0 HB2 LYS A 52 2.257 5.927 7.499 1.00 31.22 H new ATOM 0 HB3 LYS A 52 3.580 6.426 6.465 1.00 31.22 H new ATOM 0 HG2 LYS A 52 2.290 8.316 5.611 1.00 13.52 H new ATOM 0 HG3 LYS A 52 0.839 7.759 6.421 1.00 13.52 H new ATOM 0 HD2 LYS A 52 1.804 8.091 8.618 1.00 33.22 H new ATOM 0 HD3 LYS A 52 3.427 8.229 7.971 1.00 33.22 H new ATOM 0 HE2 LYS A 52 2.966 10.386 6.994 1.00 64.23 H new ATOM 0 HE3 LYS A 52 1.238 10.207 7.231 1.00 64.23 H new ATOM 0 HZ1 LYS A 52 2.210 11.633 8.911 1.00 72.22 H new ATOM 0 HZ2 LYS A 52 1.593 10.224 9.629 1.00 72.22 H new ATOM 0 HZ3 LYS A 52 3.267 10.397 9.400 1.00 72.22 H new ATOM 780 N ILE A 53 3.112 6.323 3.436 1.00 45.11 N ATOM 781 CA ILE A 53 3.186 7.008 2.148 1.00 31.25 C ATOM 782 C ILE A 53 2.477 6.165 1.085 1.00 50.23 C ATOM 783 O ILE A 53 1.645 6.709 0.358 1.00 42.32 O ATOM 784 CB ILE A 53 4.660 7.342 1.797 1.00 14.41 C ATOM 785 CG1 ILE A 53 5.208 8.370 2.818 1.00 31.35 C ATOM 786 CG2 ILE A 53 4.766 7.911 0.368 1.00 1.42 C ATOM 787 CD1 ILE A 53 6.679 8.759 2.641 1.00 52.50 C ATOM 0 H ILE A 53 4.025 6.074 3.816 1.00 45.11 H new ATOM 0 HA ILE A 53 2.667 7.965 2.194 1.00 31.25 H new ATOM 0 HB ILE A 53 5.250 6.427 1.843 1.00 14.41 H new ATOM 0 HG12 ILE A 53 4.602 9.274 2.757 1.00 31.35 H new ATOM 0 HG13 ILE A 53 5.076 7.965 3.821 1.00 31.35 H new ATOM 0 HG21 ILE A 53 5.808 8.138 0.143 1.00 1.42 H new ATOM 0 HG22 ILE A 53 4.393 7.176 -0.345 1.00 1.42 H new ATOM 0 HG23 ILE A 53 4.172 8.822 0.294 1.00 1.42 H new ATOM 0 HD11 ILE A 53 6.959 9.483 3.407 1.00 52.50 H new ATOM 0 HD12 ILE A 53 7.304 7.871 2.735 1.00 52.50 H new ATOM 0 HD13 ILE A 53 6.822 9.201 1.655 1.00 52.50 H new ATOM 798 N TRP A 54 2.738 4.854 1.008 1.00 10.54 N ATOM 799 CA TRP A 54 2.060 4.014 0.018 1.00 45.52 C ATOM 800 C TRP A 54 0.546 4.087 0.213 1.00 10.11 C ATOM 801 O TRP A 54 -0.184 4.410 -0.726 1.00 4.12 O ATOM 802 CB TRP A 54 2.546 2.561 0.069 1.00 74.41 C ATOM 803 CG TRP A 54 2.060 1.724 -1.076 1.00 73.02 C ATOM 804 CD1 TRP A 54 2.721 1.509 -2.234 1.00 41.31 C ATOM 805 CD2 TRP A 54 0.824 0.956 -1.181 1.00 72.04 C ATOM 806 NE1 TRP A 54 1.995 0.650 -3.034 1.00 1.25 N ATOM 807 CE2 TRP A 54 0.830 0.244 -2.418 1.00 1.25 C ATOM 808 CE3 TRP A 54 -0.275 0.751 -0.324 1.00 25.25 C ATOM 809 CZ2 TRP A 54 -0.189 -0.657 -2.769 1.00 41.52 C ATOM 810 CZ3 TRP A 54 -1.303 -0.145 -0.660 1.00 1.44 C ATOM 811 CH2 TRP A 54 -1.252 -0.856 -1.877 1.00 50.22 C ATOM 0 H TRP A 54 3.400 4.361 1.607 1.00 10.54 H new ATOM 0 HA TRP A 54 2.309 4.400 -0.971 1.00 45.52 H new ATOM 0 HB2 TRP A 54 3.636 2.552 0.078 1.00 74.41 H new ATOM 0 HB3 TRP A 54 2.216 2.109 1.004 1.00 74.41 H new ATOM 0 HD1 TRP A 54 3.675 1.944 -2.495 1.00 41.31 H new ATOM 0 HE1 TRP A 54 2.284 0.352 -3.966 1.00 1.25 H new ATOM 0 HE3 TRP A 54 -0.328 1.293 0.609 1.00 25.25 H new ATOM 0 HZ2 TRP A 54 -0.154 -1.187 -3.709 1.00 41.52 H new ATOM 0 HZ3 TRP A 54 -2.134 -0.290 0.015 1.00 1.44 H new ATOM 0 HH2 TRP A 54 -2.036 -1.557 -2.123 1.00 50.22 H new ATOM 821 N PHE A 55 0.066 3.848 1.440 1.00 50.12 N ATOM 822 CA PHE A 55 -1.363 3.905 1.738 1.00 24.02 C ATOM 823 C PHE A 55 -1.934 5.293 1.449 1.00 45.33 C ATOM 824 O PHE A 55 -3.040 5.400 0.928 1.00 42.45 O ATOM 825 CB PHE A 55 -1.630 3.487 3.190 1.00 22.44 C ATOM 826 CG PHE A 55 -1.838 1.995 3.350 1.00 54.32 C ATOM 827 CD1 PHE A 55 -0.739 1.115 3.330 1.00 72.03 C ATOM 828 CD2 PHE A 55 -3.147 1.482 3.457 1.00 65.34 C ATOM 829 CE1 PHE A 55 -0.947 -0.271 3.376 1.00 72.02 C ATOM 830 CE2 PHE A 55 -3.355 0.094 3.507 1.00 24.21 C ATOM 831 CZ PHE A 55 -2.253 -0.775 3.442 1.00 2.12 C ATOM 0 H PHE A 55 0.651 3.613 2.242 1.00 50.12 H new ATOM 0 HA PHE A 55 -1.873 3.199 1.083 1.00 24.02 H new ATOM 0 HB2 PHE A 55 -0.791 3.800 3.812 1.00 22.44 H new ATOM 0 HB3 PHE A 55 -2.512 4.012 3.557 1.00 22.44 H new ATOM 0 HD1 PHE A 55 0.266 1.508 3.279 1.00 72.03 H new ATOM 0 HD2 PHE A 55 -3.990 2.156 3.500 1.00 65.34 H new ATOM 0 HE1 PHE A 55 -0.105 -0.947 3.361 1.00 72.02 H new ATOM 0 HE2 PHE A 55 -4.356 -0.303 3.595 1.00 24.21 H new ATOM 0 HZ PHE A 55 -2.414 -1.843 3.443 1.00 2.12 H new ATOM 840 N GLN A 56 -1.200 6.362 1.763 1.00 2.32 N ATOM 841 CA GLN A 56 -1.587 7.729 1.457 1.00 72.33 C ATOM 842 C GLN A 56 -1.766 7.893 -0.065 1.00 53.43 C ATOM 843 O GLN A 56 -2.798 8.413 -0.500 1.00 61.21 O ATOM 844 CB GLN A 56 -0.569 8.720 2.063 1.00 54.44 C ATOM 845 CG GLN A 56 -0.833 9.149 3.524 1.00 32.24 C ATOM 846 CD GLN A 56 -0.103 10.448 3.841 1.00 33.02 C ATOM 847 OE1 GLN A 56 -0.695 11.522 3.852 1.00 71.30 O ATOM 848 NE2 GLN A 56 1.198 10.376 4.075 1.00 31.23 N ATOM 0 H GLN A 56 -0.304 6.294 2.246 1.00 2.32 H new ATOM 0 HA GLN A 56 -2.549 7.958 1.914 1.00 72.33 H new ATOM 0 HB2 GLN A 56 0.422 8.270 2.010 1.00 54.44 H new ATOM 0 HB3 GLN A 56 -0.547 9.614 1.440 1.00 54.44 H new ATOM 0 HG2 GLN A 56 -1.904 9.279 3.683 1.00 32.24 H new ATOM 0 HG3 GLN A 56 -0.503 8.364 4.205 1.00 32.24 H new ATOM 0 HE21 GLN A 56 1.669 9.472 4.061 1.00 31.23 H new ATOM 0 HE22 GLN A 56 1.729 11.225 4.270 1.00 31.23 H new ATOM 855 N ASN A 57 -0.846 7.405 -0.904 1.00 1.31 N ATOM 856 CA ASN A 57 -0.938 7.533 -2.350 1.00 12.53 C ATOM 857 C ASN A 57 -2.080 6.677 -2.896 1.00 42.54 C ATOM 858 O ASN A 57 -2.783 7.061 -3.834 1.00 21.03 O ATOM 859 CB ASN A 57 0.399 7.101 -2.965 1.00 51.15 C ATOM 860 CG ASN A 57 1.494 8.154 -2.832 1.00 53.35 C ATOM 861 OD1 ASN A 57 1.217 9.355 -2.794 1.00 43.24 O ATOM 862 ND2 ASN A 57 2.738 7.728 -2.749 1.00 50.15 N ATOM 0 H ASN A 57 -0.013 6.908 -0.590 1.00 1.31 H new ATOM 0 HA ASN A 57 -1.147 8.570 -2.613 1.00 12.53 H new ATOM 0 HB2 ASN A 57 0.730 6.180 -2.486 1.00 51.15 H new ATOM 0 HB3 ASN A 57 0.249 6.875 -4.021 1.00 51.15 H new ATOM 0 HD21 ASN A 57 3.501 8.398 -2.651 1.00 50.15 H new ATOM 0 HD22 ASN A 57 2.938 6.728 -2.783 1.00 50.15 H new ATOM 868 N ARG A 58 -2.300 5.498 -2.323 1.00 74.25 N ATOM 869 CA ARG A 58 -3.388 4.616 -2.723 1.00 13.32 C ATOM 870 C ARG A 58 -4.749 5.194 -2.345 1.00 25.22 C ATOM 871 O ARG A 58 -5.691 5.087 -3.136 1.00 74.12 O ATOM 872 CB ARG A 58 -3.115 3.227 -2.134 1.00 11.53 C ATOM 873 CG ARG A 58 -2.354 2.340 -3.140 1.00 30.22 C ATOM 874 CD ARG A 58 -3.280 1.894 -4.281 1.00 13.51 C ATOM 875 NE ARG A 58 -2.866 0.659 -4.976 1.00 53.41 N ATOM 876 CZ ARG A 58 -3.741 -0.254 -5.438 1.00 4.14 C ATOM 877 NH1 ARG A 58 -5.053 -0.010 -5.418 1.00 40.35 N ATOM 878 NH2 ARG A 58 -3.314 -1.413 -5.935 1.00 74.11 N ATOM 0 H ARG A 58 -1.726 5.127 -1.566 1.00 74.25 H new ATOM 0 HA ARG A 58 -3.428 4.522 -3.808 1.00 13.32 H new ATOM 0 HB2 ARG A 58 -2.533 3.325 -1.217 1.00 11.53 H new ATOM 0 HB3 ARG A 58 -4.058 2.751 -1.864 1.00 11.53 H new ATOM 0 HG2 ARG A 58 -1.506 2.890 -3.548 1.00 30.22 H new ATOM 0 HG3 ARG A 58 -1.951 1.465 -2.629 1.00 30.22 H new ATOM 0 HD2 ARG A 58 -4.282 1.748 -3.879 1.00 13.51 H new ATOM 0 HD3 ARG A 58 -3.345 2.700 -5.012 1.00 13.51 H new ATOM 0 HE ARG A 58 -1.870 0.489 -5.113 1.00 53.41 H new ATOM 0 HH11 ARG A 58 -5.402 0.875 -5.050 1.00 40.35 H new ATOM 0 HH12 ARG A 58 -5.707 -0.709 -5.771 1.00 40.35 H new ATOM 0 HH21 ARG A 58 -2.315 -1.616 -5.968 1.00 74.11 H new ATOM 0 HH22 ARG A 58 -3.986 -2.097 -6.282 1.00 74.11 H new ATOM 889 N ARG A 59 -4.864 5.871 -1.197 1.00 54.21 N ATOM 890 CA ARG A 59 -6.061 6.641 -0.847 1.00 24.40 C ATOM 891 C ARG A 59 -6.296 7.760 -1.860 1.00 71.25 C ATOM 892 O ARG A 59 -7.451 8.019 -2.178 1.00 74.41 O ATOM 893 CB ARG A 59 -5.987 7.196 0.590 1.00 33.40 C ATOM 894 CG ARG A 59 -6.150 6.092 1.648 1.00 5.52 C ATOM 895 CD ARG A 59 -5.871 6.568 3.080 1.00 41.31 C ATOM 896 NE ARG A 59 -7.035 7.221 3.703 1.00 44.25 N ATOM 897 CZ ARG A 59 -7.184 8.504 4.047 1.00 31.40 C ATOM 898 NH1 ARG A 59 -6.358 9.444 3.594 1.00 33.21 N ATOM 899 NH2 ARG A 59 -8.183 8.846 4.850 1.00 44.21 N ATOM 0 H ARG A 59 -4.132 5.900 -0.487 1.00 54.21 H new ATOM 0 HA ARG A 59 -6.913 5.962 -0.883 1.00 24.40 H new ATOM 0 HB2 ARG A 59 -5.030 7.698 0.735 1.00 33.40 H new ATOM 0 HB3 ARG A 59 -6.765 7.947 0.728 1.00 33.40 H new ATOM 0 HG2 ARG A 59 -7.165 5.698 1.596 1.00 5.52 H new ATOM 0 HG3 ARG A 59 -5.476 5.269 1.410 1.00 5.52 H new ATOM 0 HD2 ARG A 59 -5.570 5.716 3.689 1.00 41.31 H new ATOM 0 HD3 ARG A 59 -5.032 7.264 3.069 1.00 41.31 H new ATOM 0 HE ARG A 59 -7.832 6.615 3.897 1.00 44.25 H new ATOM 0 HH11 ARG A 59 -5.591 9.192 2.970 1.00 33.21 H new ATOM 0 HH12 ARG A 59 -6.492 10.417 3.870 1.00 33.21 H new ATOM 0 HH21 ARG A 59 -8.825 8.134 5.197 1.00 44.21 H new ATOM 0 HH22 ARG A 59 -8.309 9.821 5.121 1.00 44.21 H new ATOM 910 N ALA A 60 -5.258 8.395 -2.412 1.00 45.54 N ATOM 911 CA ALA A 60 -5.451 9.421 -3.432 1.00 10.51 C ATOM 912 C ALA A 60 -6.095 8.821 -4.685 1.00 52.34 C ATOM 913 O ALA A 60 -7.151 9.294 -5.105 1.00 10.42 O ATOM 914 CB ALA A 60 -4.138 10.136 -3.748 1.00 72.22 C ATOM 0 H ALA A 60 -4.283 8.216 -2.170 1.00 45.54 H new ATOM 0 HA ALA A 60 -6.136 10.173 -3.041 1.00 10.51 H new ATOM 0 HB1 ALA A 60 -4.311 10.895 -4.511 1.00 72.22 H new ATOM 0 HB2 ALA A 60 -3.756 10.611 -2.844 1.00 72.22 H new ATOM 0 HB3 ALA A 60 -3.409 9.413 -4.114 1.00 72.22 H new ATOM 920 N LYS A 61 -5.518 7.754 -5.259 1.00 34.03 N ATOM 921 CA LYS A 61 -6.138 7.109 -6.425 1.00 64.12 C ATOM 922 C LYS A 61 -7.560 6.638 -6.098 1.00 33.04 C ATOM 923 O LYS A 61 -8.434 6.730 -6.950 1.00 10.31 O ATOM 924 CB LYS A 61 -5.243 5.993 -7.013 1.00 45.12 C ATOM 925 CG LYS A 61 -5.850 5.403 -8.308 1.00 31.43 C ATOM 926 CD LYS A 61 -4.875 4.585 -9.176 1.00 3.24 C ATOM 927 CE LYS A 61 -5.620 3.947 -10.370 1.00 32.04 C ATOM 928 NZ LYS A 61 -4.723 3.352 -11.394 1.00 60.21 N ATOM 0 H LYS A 61 -4.646 7.329 -4.945 1.00 34.03 H new ATOM 0 HA LYS A 61 -6.230 7.854 -7.216 1.00 64.12 H new ATOM 0 HB2 LYS A 61 -4.252 6.394 -7.224 1.00 45.12 H new ATOM 0 HB3 LYS A 61 -5.116 5.201 -6.275 1.00 45.12 H new ATOM 0 HG2 LYS A 61 -6.693 4.766 -8.038 1.00 31.43 H new ATOM 0 HG3 LYS A 61 -6.248 6.221 -8.909 1.00 31.43 H new ATOM 0 HD2 LYS A 61 -4.075 5.229 -9.541 1.00 3.24 H new ATOM 0 HD3 LYS A 61 -4.407 3.806 -8.573 1.00 3.24 H new ATOM 0 HE2 LYS A 61 -6.290 3.173 -9.995 1.00 32.04 H new ATOM 0 HE3 LYS A 61 -6.243 4.706 -10.844 1.00 32.04 H new ATOM 0 HZ1 LYS A 61 -5.294 2.945 -12.162 1.00 60.21 H new ATOM 0 HZ2 LYS A 61 -4.100 4.090 -11.780 1.00 60.21 H new ATOM 0 HZ3 LYS A 61 -4.146 2.605 -10.958 1.00 60.21 H new ATOM 938 N TRP A 62 -7.834 6.192 -4.871 1.00 43.33 N ATOM 939 CA TRP A 62 -9.189 5.852 -4.437 1.00 43.51 C ATOM 940 C TRP A 62 -10.143 7.043 -4.535 1.00 64.22 C ATOM 941 O TRP A 62 -11.230 6.905 -5.094 1.00 3.22 O ATOM 942 CB TRP A 62 -9.132 5.280 -3.018 1.00 70.32 C ATOM 943 CG TRP A 62 -10.418 4.834 -2.415 1.00 13.12 C ATOM 944 CD1 TRP A 62 -11.185 3.842 -2.901 1.00 60.41 C ATOM 945 CD2 TRP A 62 -11.096 5.311 -1.212 1.00 30.22 C ATOM 946 NE1 TRP A 62 -12.242 3.609 -2.051 1.00 73.13 N ATOM 947 CE2 TRP A 62 -12.228 4.474 -0.977 1.00 45.55 C ATOM 948 CE3 TRP A 62 -10.866 6.362 -0.295 1.00 24.34 C ATOM 949 CZ2 TRP A 62 -13.048 4.629 0.149 1.00 52.53 C ATOM 950 CZ3 TRP A 62 -11.717 6.561 0.810 1.00 44.42 C ATOM 951 CH2 TRP A 62 -12.793 5.683 1.046 1.00 4.50 C ATOM 0 H TRP A 62 -7.124 6.057 -4.152 1.00 43.33 H new ATOM 0 HA TRP A 62 -9.592 5.095 -5.109 1.00 43.51 H new ATOM 0 HB2 TRP A 62 -8.448 4.431 -3.023 1.00 70.32 H new ATOM 0 HB3 TRP A 62 -8.697 6.037 -2.365 1.00 70.32 H new ATOM 0 HD1 TRP A 62 -10.999 3.308 -3.821 1.00 60.41 H new ATOM 0 HE1 TRP A 62 -12.947 2.887 -2.197 1.00 73.13 H new ATOM 0 HE3 TRP A 62 -10.025 7.023 -0.444 1.00 24.34 H new ATOM 0 HZ2 TRP A 62 -13.867 3.947 0.326 1.00 52.53 H new ATOM 0 HZ3 TRP A 62 -11.544 7.391 1.479 1.00 44.42 H new ATOM 0 HH2 TRP A 62 -13.421 5.818 1.914 1.00 4.50 H new ATOM 961 N LYS A 63 -9.769 8.217 -4.023 1.00 31.31 N ATOM 962 CA LYS A 63 -10.659 9.380 -3.965 1.00 54.44 C ATOM 963 C LYS A 63 -11.190 9.763 -5.349 1.00 62.35 C ATOM 964 O LYS A 63 -12.397 9.966 -5.493 1.00 71.24 O ATOM 965 CB LYS A 63 -9.922 10.567 -3.325 1.00 13.21 C ATOM 966 CG LYS A 63 -9.469 10.343 -1.870 1.00 21.04 C ATOM 967 CD LYS A 63 -10.273 11.117 -0.824 1.00 3.23 C ATOM 968 CE LYS A 63 -11.663 10.503 -0.639 1.00 21.31 C ATOM 969 NZ LYS A 63 -12.321 11.037 0.564 1.00 70.35 N ATOM 0 H LYS A 63 -8.841 8.389 -3.637 1.00 31.31 H new ATOM 0 HA LYS A 63 -11.520 9.114 -3.352 1.00 54.44 H new ATOM 0 HB2 LYS A 63 -9.046 10.801 -3.931 1.00 13.21 H new ATOM 0 HB3 LYS A 63 -10.574 11.440 -3.357 1.00 13.21 H new ATOM 0 HG2 LYS A 63 -9.533 9.279 -1.644 1.00 21.04 H new ATOM 0 HG3 LYS A 63 -8.420 10.624 -1.783 1.00 21.04 H new ATOM 0 HD2 LYS A 63 -9.740 11.113 0.127 1.00 3.23 H new ATOM 0 HD3 LYS A 63 -10.369 12.158 -1.131 1.00 3.23 H new ATOM 0 HE2 LYS A 63 -12.276 10.712 -1.516 1.00 21.31 H new ATOM 0 HE3 LYS A 63 -11.578 9.419 -0.560 1.00 21.31 H new ATOM 0 HZ1 LYS A 63 -13.261 10.605 0.666 1.00 70.35 H new ATOM 0 HZ2 LYS A 63 -11.745 10.816 1.402 1.00 70.35 H new ATOM 0 HZ3 LYS A 63 -12.422 12.068 0.476 1.00 70.35 H new