USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 492 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 44 THR OG1 : rot 62:sc= 0.547 USER MOD Set 1.2: A 49 LYS NZ :NH3+ -178:sc= -1.52 (180deg=-1.53!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 1.19 K(o=1.2,f=-0.11) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0679 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 178:sc= -1.41 USER MOD Single : A 51 HIS : no HD1:sc= 1.14 K(o=1.1,f=-4.3!) USER MOD Single : A 54 LYS NZ :NH3+ 175:sc= 0.0419 (180deg=0.0219) USER MOD Single : A 55 SER OG : rot 79:sc= 1.25 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 106:sc= 1.31 USER MOD Single : A 64 CYS SG : rot 48:sc= 1.2 USER MOD Single : A 68 THR OG1 : rot 74:sc= 0.978 USER MOD Single : A 69 LYS NZ :NH3+ 169:sc=-0.00362 (180deg=-0.121) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 LYS NZ :NH3+ -157:sc= 1.28 (180deg=1.16) USER MOD Single : A 75 THR OG1 : rot 180:sc=0.000738 USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 80 LYS NZ :NH3+ -157:sc= -0.105 (180deg=-0.542) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 200 N LYS A 27 8.048 6.299 0.413 1.00 0.00 N ATOM 201 CA LYS A 27 7.279 7.255 -0.371 1.00 0.00 C ATOM 202 C LYS A 27 6.069 6.572 -0.997 1.00 0.00 C ATOM 203 O LYS A 27 5.002 7.171 -1.111 1.00 0.00 O ATOM 204 CB LYS A 27 8.133 7.922 -1.459 1.00 0.00 C ATOM 205 CG LYS A 27 8.673 6.957 -2.502 1.00 0.00 C ATOM 206 CD LYS A 27 9.241 7.679 -3.712 1.00 0.00 C ATOM 207 CE LYS A 27 8.158 8.429 -4.474 1.00 0.00 C ATOM 208 NZ LYS A 27 8.636 8.915 -5.793 1.00 0.00 N ATOM 0 HA LYS A 27 6.940 8.038 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.535 8.684 -1.959 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.970 8.434 -0.985 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.449 6.337 -2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.875 6.287 -2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.012 8.379 -3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.721 6.959 -4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.299 7.775 -4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.817 9.276 -3.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.866 9.420 -6.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.440 9.560 -5.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.938 8.106 -6.373 1.00 0.00 H new ATOM 222 N ARG A 28 6.230 5.309 -1.382 1.00 0.00 N ATOM 223 CA ARG A 28 5.130 4.549 -1.958 1.00 0.00 C ATOM 224 C ARG A 28 4.085 4.241 -0.894 1.00 0.00 C ATOM 225 O ARG A 28 2.885 4.347 -1.145 1.00 0.00 O ATOM 226 CB ARG A 28 5.632 3.261 -2.616 1.00 0.00 C ATOM 227 CG ARG A 28 6.550 3.515 -3.798 1.00 0.00 C ATOM 228 CD ARG A 28 6.717 2.282 -4.673 1.00 0.00 C ATOM 229 NE ARG A 28 7.339 1.160 -3.969 1.00 0.00 N ATOM 230 CZ ARG A 28 8.368 0.461 -4.449 1.00 0.00 C ATOM 231 NH1 ARG A 28 8.991 0.859 -5.552 1.00 0.00 N ATOM 232 NH2 ARG A 28 8.789 -0.623 -3.813 1.00 0.00 N ATOM 0 H ARG A 28 7.107 4.794 -1.305 1.00 0.00 H new ATOM 0 HA ARG A 28 4.666 5.158 -2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.162 2.664 -1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.777 2.672 -2.948 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.149 4.332 -4.398 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.527 3.835 -3.435 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.740 1.973 -5.046 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.323 2.539 -5.542 1.00 0.00 H new ATOM 0 HE ARG A 28 6.963 0.897 -3.058 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.683 1.703 -6.036 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.778 0.321 -5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.326 -0.923 -2.955 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.576 -1.157 -4.181 1.00 0.00 H new ATOM 246 N VAL A 29 4.547 3.878 0.297 1.00 0.00 N ATOM 247 CA VAL A 29 3.656 3.675 1.430 1.00 0.00 C ATOM 248 C VAL A 29 2.921 4.972 1.758 1.00 0.00 C ATOM 249 O VAL A 29 1.714 4.971 1.969 1.00 0.00 O ATOM 250 CB VAL A 29 4.420 3.174 2.678 1.00 0.00 C ATOM 251 CG1 VAL A 29 3.509 3.117 3.896 1.00 0.00 C ATOM 252 CG2 VAL A 29 5.031 1.806 2.417 1.00 0.00 C ATOM 0 H VAL A 29 5.533 3.719 0.502 1.00 0.00 H new ATOM 0 HA VAL A 29 2.935 2.907 1.149 1.00 0.00 H new ATOM 0 HB VAL A 29 5.220 3.884 2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.075 2.761 4.757 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.118 4.113 4.105 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.681 2.436 3.699 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.564 1.470 3.306 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.241 1.094 2.177 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.726 1.872 1.580 1.00 0.00 H new ATOM 262 N SER A 30 3.655 6.080 1.770 1.00 0.00 N ATOM 263 CA SER A 30 3.067 7.388 2.038 1.00 0.00 C ATOM 264 C SER A 30 2.008 7.734 0.989 1.00 0.00 C ATOM 265 O SER A 30 0.926 8.220 1.325 1.00 0.00 O ATOM 266 CB SER A 30 4.157 8.460 2.066 1.00 0.00 C ATOM 267 OG SER A 30 5.176 8.126 2.994 1.00 0.00 O ATOM 0 H SER A 30 4.660 6.098 1.597 1.00 0.00 H new ATOM 0 HA SER A 30 2.581 7.353 3.013 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.589 8.571 1.071 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.719 9.422 2.332 1.00 0.00 H new ATOM 0 HG SER A 30 5.862 8.826 2.992 1.00 0.00 H new ATOM 273 N ASN A 31 2.320 7.462 -0.277 1.00 0.00 N ATOM 274 CA ASN A 31 1.371 7.678 -1.369 1.00 0.00 C ATOM 275 C ASN A 31 0.132 6.812 -1.184 1.00 0.00 C ATOM 276 O ASN A 31 -0.982 7.219 -1.512 1.00 0.00 O ATOM 277 CB ASN A 31 2.014 7.379 -2.728 1.00 0.00 C ATOM 278 CG ASN A 31 2.706 8.589 -3.330 1.00 0.00 C ATOM 279 OD1 ASN A 31 2.094 9.368 -4.061 1.00 0.00 O ATOM 280 ND2 ASN A 31 3.983 8.761 -3.033 1.00 0.00 N ATOM 0 H ASN A 31 3.223 7.091 -0.573 1.00 0.00 H new ATOM 0 HA ASN A 31 1.078 8.728 -1.348 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.738 6.572 -2.613 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.248 7.024 -3.417 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.492 9.559 -3.413 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.459 8.096 -2.424 1.00 0.00 H new ATOM 287 N ALA A 32 0.336 5.615 -0.665 1.00 0.00 N ATOM 288 CA ALA A 32 -0.758 4.697 -0.400 1.00 0.00 C ATOM 289 C ALA A 32 -1.584 5.164 0.788 1.00 0.00 C ATOM 290 O ALA A 32 -2.807 5.179 0.726 1.00 0.00 O ATOM 291 CB ALA A 32 -0.221 3.298 -0.160 1.00 0.00 C ATOM 0 H ALA A 32 1.257 5.253 -0.417 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.409 4.677 -1.274 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.050 2.619 0.038 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.322 2.960 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.451 3.309 0.698 1.00 0.00 H new ATOM 297 N VAL A 33 -0.908 5.576 1.851 1.00 0.00 N ATOM 298 CA VAL A 33 -1.578 6.038 3.061 1.00 0.00 C ATOM 299 C VAL A 33 -2.447 7.258 2.764 1.00 0.00 C ATOM 300 O VAL A 33 -3.594 7.337 3.208 1.00 0.00 O ATOM 301 CB VAL A 33 -0.553 6.377 4.171 1.00 0.00 C ATOM 302 CG1 VAL A 33 -1.223 7.052 5.360 1.00 0.00 C ATOM 303 CG2 VAL A 33 0.175 5.119 4.624 1.00 0.00 C ATOM 0 H VAL A 33 0.110 5.600 1.901 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.216 5.228 3.416 1.00 0.00 H new ATOM 0 HB VAL A 33 0.171 7.076 3.751 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.475 7.276 6.120 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.697 7.978 5.033 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.978 6.386 5.779 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.892 5.375 5.404 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.547 4.402 5.015 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.702 4.679 3.777 1.00 0.00 H new ATOM 313 N GLU A 34 -1.912 8.187 1.984 1.00 0.00 N ATOM 314 CA GLU A 34 -2.652 9.391 1.632 1.00 0.00 C ATOM 315 C GLU A 34 -3.837 9.051 0.725 1.00 0.00 C ATOM 316 O GLU A 34 -4.903 9.663 0.826 1.00 0.00 O ATOM 317 CB GLU A 34 -1.731 10.408 0.951 1.00 0.00 C ATOM 318 CG GLU A 34 -1.260 9.992 -0.428 1.00 0.00 C ATOM 319 CD GLU A 34 -0.541 11.097 -1.169 1.00 0.00 C ATOM 320 OE1 GLU A 34 0.468 11.616 -0.650 1.00 0.00 O ATOM 321 OE2 GLU A 34 -0.974 11.438 -2.290 1.00 0.00 O ATOM 0 H GLU A 34 -0.975 8.131 1.585 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.038 9.835 2.549 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.255 11.360 0.872 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -0.860 10.575 1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -0.595 9.133 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.119 9.668 -1.016 1.00 0.00 H new ATOM 328 N PHE A 35 -3.642 8.070 -0.153 1.00 0.00 N ATOM 329 CA PHE A 35 -4.683 7.643 -1.079 1.00 0.00 C ATOM 330 C PHE A 35 -5.781 6.878 -0.348 1.00 0.00 C ATOM 331 O PHE A 35 -6.964 7.118 -0.565 1.00 0.00 O ATOM 332 CB PHE A 35 -4.065 6.771 -2.179 1.00 0.00 C ATOM 333 CG PHE A 35 -5.062 6.117 -3.097 1.00 0.00 C ATOM 334 CD1 PHE A 35 -5.712 6.850 -4.076 1.00 0.00 C ATOM 335 CD2 PHE A 35 -5.336 4.763 -2.986 1.00 0.00 C ATOM 336 CE1 PHE A 35 -6.620 6.245 -4.926 1.00 0.00 C ATOM 337 CE2 PHE A 35 -6.243 4.152 -3.831 1.00 0.00 C ATOM 338 CZ PHE A 35 -6.885 4.895 -4.802 1.00 0.00 C ATOM 0 H PHE A 35 -2.766 7.554 -0.241 1.00 0.00 H new ATOM 0 HA PHE A 35 -5.134 8.526 -1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.391 7.386 -2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.459 5.995 -1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.508 7.906 -4.177 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.834 4.178 -2.229 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.121 6.827 -5.685 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.449 3.096 -3.732 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.594 4.421 -5.464 1.00 0.00 H new ATOM 348 N LEU A 36 -5.377 5.987 0.544 1.00 0.00 N ATOM 349 CA LEU A 36 -6.315 5.165 1.298 1.00 0.00 C ATOM 350 C LEU A 36 -7.179 6.013 2.226 1.00 0.00 C ATOM 351 O LEU A 36 -8.335 5.682 2.490 1.00 0.00 O ATOM 352 CB LEU A 36 -5.553 4.116 2.100 1.00 0.00 C ATOM 353 CG LEU A 36 -4.827 3.057 1.270 1.00 0.00 C ATOM 354 CD1 LEU A 36 -4.048 2.117 2.173 1.00 0.00 C ATOM 355 CD2 LEU A 36 -5.812 2.279 0.415 1.00 0.00 C ATOM 0 H LEU A 36 -4.397 5.813 0.766 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.978 4.669 0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.822 4.624 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.253 3.613 2.767 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.124 3.562 0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.537 1.369 1.566 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.313 2.686 2.743 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.734 1.620 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.276 1.530 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.541 1.785 1.058 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.328 2.963 -0.259 1.00 0.00 H new ATOM 367 N LEU A 37 -6.615 7.111 2.711 1.00 0.00 N ATOM 368 CA LEU A 37 -7.310 7.967 3.660 1.00 0.00 C ATOM 369 C LEU A 37 -8.200 8.985 2.966 1.00 0.00 C ATOM 370 O LEU A 37 -8.883 9.769 3.627 1.00 0.00 O ATOM 371 CB LEU A 37 -6.309 8.695 4.557 1.00 0.00 C ATOM 372 CG LEU A 37 -5.960 7.972 5.853 1.00 0.00 C ATOM 373 CD1 LEU A 37 -4.904 8.743 6.630 1.00 0.00 C ATOM 374 CD2 LEU A 37 -7.212 7.784 6.694 1.00 0.00 C ATOM 0 H LEU A 37 -5.678 7.429 2.462 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.945 7.320 4.266 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.391 8.860 3.992 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.713 9.677 4.804 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.550 6.992 5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.669 8.210 7.551 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.002 8.836 6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.283 9.736 6.872 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.955 7.267 7.618 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -7.641 8.758 6.930 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -7.939 7.193 6.137 1.00 0.00 H new ATOM 386 N ASP A 38 -8.214 8.969 1.644 1.00 0.00 N ATOM 387 CA ASP A 38 -9.050 9.896 0.900 1.00 0.00 C ATOM 388 C ASP A 38 -10.517 9.530 1.098 1.00 0.00 C ATOM 389 O ASP A 38 -10.875 8.350 1.092 1.00 0.00 O ATOM 390 CB ASP A 38 -8.689 9.879 -0.590 1.00 0.00 C ATOM 391 CG ASP A 38 -9.339 11.006 -1.375 1.00 0.00 C ATOM 392 OD1 ASP A 38 -10.574 10.985 -1.561 1.00 0.00 O ATOM 393 OD2 ASP A 38 -8.609 11.914 -1.827 1.00 0.00 O ATOM 0 H ASP A 38 -7.663 8.332 1.069 1.00 0.00 H new ATOM 0 HA ASP A 38 -8.878 10.905 1.275 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.606 9.948 -0.696 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.991 8.924 -1.020 1.00 0.00 H new ATOM 398 N SER A 39 -11.360 10.534 1.285 1.00 0.00 N ATOM 399 CA SER A 39 -12.767 10.311 1.586 1.00 0.00 C ATOM 400 C SER A 39 -13.481 9.594 0.436 1.00 0.00 C ATOM 401 O SER A 39 -14.429 8.841 0.654 1.00 0.00 O ATOM 402 CB SER A 39 -13.437 11.648 1.893 1.00 0.00 C ATOM 403 OG SER A 39 -12.672 12.382 2.838 1.00 0.00 O ATOM 0 H SER A 39 -11.093 11.517 1.233 1.00 0.00 H new ATOM 0 HA SER A 39 -12.838 9.663 2.460 1.00 0.00 H new ATOM 0 HB2 SER A 39 -13.545 12.227 0.976 1.00 0.00 H new ATOM 0 HB3 SER A 39 -14.441 11.478 2.282 1.00 0.00 H new ATOM 0 HG SER A 39 -13.114 13.237 3.023 1.00 0.00 H new ATOM 409 N ARG A 40 -13.022 9.827 -0.784 1.00 0.00 N ATOM 410 CA ARG A 40 -13.555 9.127 -1.946 1.00 0.00 C ATOM 411 C ARG A 40 -13.154 7.660 -1.911 1.00 0.00 C ATOM 412 O ARG A 40 -13.936 6.773 -2.257 1.00 0.00 O ATOM 413 CB ARG A 40 -13.037 9.765 -3.232 1.00 0.00 C ATOM 414 CG ARG A 40 -13.492 11.198 -3.428 1.00 0.00 C ATOM 415 CD ARG A 40 -12.654 11.898 -4.481 1.00 0.00 C ATOM 416 NE ARG A 40 -11.246 11.969 -4.091 1.00 0.00 N ATOM 417 CZ ARG A 40 -10.265 12.337 -4.909 1.00 0.00 C ATOM 418 NH1 ARG A 40 -10.524 12.630 -6.176 1.00 0.00 N ATOM 419 NH2 ARG A 40 -9.019 12.407 -4.458 1.00 0.00 N ATOM 0 H ARG A 40 -12.281 10.495 -0.997 1.00 0.00 H new ATOM 0 HA ARG A 40 -14.642 9.201 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.947 9.737 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -13.368 9.168 -4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -14.541 11.212 -3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -13.420 11.738 -2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -12.743 11.367 -5.429 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -13.038 12.905 -4.642 1.00 0.00 H new ATOM 0 HE ARG A 40 -11.002 11.721 -3.132 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.480 12.574 -6.527 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.767 12.912 -6.799 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.815 12.179 -3.485 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.265 12.689 -5.084 1.00 0.00 H new ATOM 433 N VAL A 41 -11.928 7.416 -1.470 1.00 0.00 N ATOM 434 CA VAL A 41 -11.338 6.088 -1.516 1.00 0.00 C ATOM 435 C VAL A 41 -11.847 5.217 -0.372 1.00 0.00 C ATOM 436 O VAL A 41 -12.067 4.024 -0.541 1.00 0.00 O ATOM 437 CB VAL A 41 -9.799 6.167 -1.487 1.00 0.00 C ATOM 438 CG1 VAL A 41 -9.175 4.779 -1.479 1.00 0.00 C ATOM 439 CG2 VAL A 41 -9.301 6.967 -2.681 1.00 0.00 C ATOM 0 H VAL A 41 -11.318 8.130 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.642 5.626 -2.455 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.499 6.670 -0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.089 4.868 -1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.511 4.234 -0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.478 4.239 -2.376 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.213 7.020 -2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.619 6.481 -3.603 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.714 7.975 -2.641 1.00 0.00 H new ATOM 449 N ARG A 42 -12.055 5.815 0.784 1.00 0.00 N ATOM 450 CA ARG A 42 -12.611 5.089 1.921 1.00 0.00 C ATOM 451 C ARG A 42 -14.019 4.574 1.602 1.00 0.00 C ATOM 452 O ARG A 42 -14.515 3.653 2.248 1.00 0.00 O ATOM 453 CB ARG A 42 -12.627 5.971 3.166 1.00 0.00 C ATOM 454 CG ARG A 42 -13.501 7.196 3.038 1.00 0.00 C ATOM 455 CD ARG A 42 -13.442 8.035 4.295 1.00 0.00 C ATOM 456 NE ARG A 42 -12.105 8.581 4.541 1.00 0.00 N ATOM 457 CZ ARG A 42 -11.616 8.827 5.756 1.00 0.00 C ATOM 458 NH1 ARG A 42 -12.334 8.545 6.837 1.00 0.00 N ATOM 459 NH2 ARG A 42 -10.405 9.353 5.891 1.00 0.00 N ATOM 0 H ARG A 42 -11.850 6.798 0.966 1.00 0.00 H new ATOM 0 HA ARG A 42 -11.973 4.228 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -12.971 5.379 4.014 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -11.608 6.286 3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.178 7.791 2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.531 6.895 2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -14.157 8.854 4.215 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -13.746 7.428 5.148 1.00 0.00 H new ATOM 0 HE ARG A 42 -11.514 8.785 3.735 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -13.264 8.138 6.740 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -11.955 8.735 7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.848 9.569 5.064 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -10.031 9.541 6.821 1.00 0.00 H new ATOM 473 N ARG A 43 -14.653 5.183 0.603 1.00 0.00 N ATOM 474 CA ARG A 43 -16.011 4.821 0.208 1.00 0.00 C ATOM 475 C ARG A 43 -16.018 3.639 -0.775 1.00 0.00 C ATOM 476 O ARG A 43 -17.033 2.957 -0.930 1.00 0.00 O ATOM 477 CB ARG A 43 -16.689 6.037 -0.431 1.00 0.00 C ATOM 478 CG ARG A 43 -18.156 5.831 -0.767 1.00 0.00 C ATOM 479 CD ARG A 43 -18.707 6.999 -1.569 1.00 0.00 C ATOM 480 NE ARG A 43 -18.596 8.272 -0.850 1.00 0.00 N ATOM 481 CZ ARG A 43 -18.132 9.400 -1.393 1.00 0.00 C ATOM 482 NH1 ARG A 43 -17.675 9.409 -2.642 1.00 0.00 N ATOM 483 NH2 ARG A 43 -18.109 10.519 -0.680 1.00 0.00 N ATOM 0 H ARG A 43 -14.244 5.935 0.049 1.00 0.00 H new ATOM 0 HA ARG A 43 -16.558 4.512 1.098 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -16.599 6.886 0.247 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -16.153 6.299 -1.343 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -18.275 4.908 -1.335 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -18.729 5.716 0.153 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -18.171 7.071 -2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -19.753 6.810 -1.809 1.00 0.00 H new ATOM 0 HE ARG A 43 -18.892 8.297 0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -17.677 8.550 -3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -17.322 10.275 -3.050 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -18.446 10.517 0.283 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -17.755 11.381 -1.095 1.00 0.00 H new ATOM 497 N THR A 44 -14.881 3.381 -1.411 1.00 0.00 N ATOM 498 CA THR A 44 -14.780 2.315 -2.406 1.00 0.00 C ATOM 499 C THR A 44 -14.397 0.982 -1.747 1.00 0.00 C ATOM 500 O THR A 44 -14.000 0.962 -0.580 1.00 0.00 O ATOM 501 CB THR A 44 -13.726 2.672 -3.475 1.00 0.00 C ATOM 502 OG1 THR A 44 -12.967 3.808 -3.049 1.00 0.00 O ATOM 503 CG2 THR A 44 -14.364 2.975 -4.824 1.00 0.00 C ATOM 0 H THR A 44 -14.014 3.895 -1.256 1.00 0.00 H new ATOM 0 HA THR A 44 -15.757 2.210 -2.878 1.00 0.00 H new ATOM 0 HB THR A 44 -13.075 1.806 -3.594 1.00 0.00 H new ATOM 0 HG1 THR A 44 -12.492 3.592 -2.220 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.586 3.221 -5.547 1.00 0.00 H new ATOM 0 HG22 THR A 44 -14.917 2.102 -5.169 1.00 0.00 H new ATOM 0 HG23 THR A 44 -15.046 3.819 -4.723 1.00 0.00 H new ATOM 511 N PRO A 45 -14.493 -0.148 -2.478 1.00 0.00 N ATOM 512 CA PRO A 45 -14.077 -1.462 -1.967 1.00 0.00 C ATOM 513 C PRO A 45 -12.566 -1.550 -1.782 1.00 0.00 C ATOM 514 O PRO A 45 -11.805 -0.813 -2.417 1.00 0.00 O ATOM 515 CB PRO A 45 -14.527 -2.433 -3.057 1.00 0.00 C ATOM 516 CG PRO A 45 -14.574 -1.611 -4.292 1.00 0.00 C ATOM 517 CD PRO A 45 -15.021 -0.248 -3.852 1.00 0.00 C ATOM 0 HA PRO A 45 -14.508 -1.671 -0.988 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.830 -3.264 -3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.503 -2.862 -2.828 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.596 -1.567 -4.771 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.267 -2.035 -5.019 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.620 0.535 -4.496 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.107 -0.153 -3.874 1.00 0.00 H new ATOM 525 N THR A 46 -12.135 -2.453 -0.920 1.00 0.00 N ATOM 526 CA THR A 46 -10.726 -2.609 -0.606 1.00 0.00 C ATOM 527 C THR A 46 -9.953 -3.154 -1.806 1.00 0.00 C ATOM 528 O THR A 46 -8.796 -2.790 -2.029 1.00 0.00 O ATOM 529 CB THR A 46 -10.547 -3.561 0.581 1.00 0.00 C ATOM 530 OG1 THR A 46 -11.747 -3.579 1.367 1.00 0.00 O ATOM 531 CG2 THR A 46 -9.382 -3.128 1.455 1.00 0.00 C ATOM 0 H THR A 46 -12.748 -3.096 -0.420 1.00 0.00 H new ATOM 0 HA THR A 46 -10.333 -1.625 -0.350 1.00 0.00 H new ATOM 0 HB THR A 46 -10.339 -4.558 0.192 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.632 -4.189 2.125 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.277 -3.820 2.290 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.465 -3.128 0.866 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.567 -2.124 1.837 1.00 0.00 H new ATOM 539 N SER A 47 -10.612 -4.007 -2.583 1.00 0.00 N ATOM 540 CA SER A 47 -9.989 -4.648 -3.734 1.00 0.00 C ATOM 541 C SER A 47 -9.468 -3.619 -4.734 1.00 0.00 C ATOM 542 O SER A 47 -8.371 -3.771 -5.280 1.00 0.00 O ATOM 543 CB SER A 47 -10.991 -5.582 -4.407 1.00 0.00 C ATOM 544 OG SER A 47 -11.521 -6.511 -3.477 1.00 0.00 O ATOM 0 H SER A 47 -11.586 -4.272 -2.434 1.00 0.00 H new ATOM 0 HA SER A 47 -9.134 -5.226 -3.382 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.800 -4.998 -4.845 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.505 -6.116 -5.223 1.00 0.00 H new ATOM 0 HG SER A 47 -12.162 -7.098 -3.930 1.00 0.00 H new ATOM 550 N SER A 48 -10.246 -2.569 -4.950 1.00 0.00 N ATOM 551 CA SER A 48 -9.867 -1.502 -5.850 1.00 0.00 C ATOM 552 C SER A 48 -8.568 -0.842 -5.402 1.00 0.00 C ATOM 553 O SER A 48 -7.643 -0.663 -6.194 1.00 0.00 O ATOM 554 CB SER A 48 -10.985 -0.472 -5.881 1.00 0.00 C ATOM 555 OG SER A 48 -12.194 -1.051 -6.337 1.00 0.00 O ATOM 0 H SER A 48 -11.154 -2.437 -4.505 1.00 0.00 H new ATOM 0 HA SER A 48 -9.706 -1.916 -6.845 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.130 -0.057 -4.884 1.00 0.00 H new ATOM 0 HB3 SER A 48 -10.705 0.355 -6.533 1.00 0.00 H new ATOM 0 HG SER A 48 -12.907 -0.379 -6.317 1.00 0.00 H new ATOM 561 N LYS A 49 -8.509 -0.516 -4.119 1.00 0.00 N ATOM 562 CA LYS A 49 -7.348 0.148 -3.532 1.00 0.00 C ATOM 563 C LYS A 49 -6.088 -0.675 -3.727 1.00 0.00 C ATOM 564 O LYS A 49 -5.063 -0.165 -4.176 1.00 0.00 O ATOM 565 CB LYS A 49 -7.576 0.360 -2.042 1.00 0.00 C ATOM 566 CG LYS A 49 -8.870 1.077 -1.740 1.00 0.00 C ATOM 567 CD LYS A 49 -9.261 0.941 -0.284 1.00 0.00 C ATOM 568 CE LYS A 49 -10.697 1.381 -0.070 1.00 0.00 C ATOM 569 NZ LYS A 49 -11.404 1.600 -1.357 1.00 0.00 N ATOM 0 H LYS A 49 -9.261 -0.702 -3.455 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.220 1.107 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.577 -0.607 -1.539 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.745 0.933 -1.631 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.768 2.133 -1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.664 0.674 -2.369 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.142 -0.095 0.034 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.595 1.543 0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -11.226 0.626 0.511 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -10.712 2.301 0.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -12.371 1.932 -1.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.895 2.314 -1.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.442 0.707 -1.889 1.00 0.00 H new ATOM 583 N VAL A 50 -6.179 -1.955 -3.401 1.00 0.00 N ATOM 584 CA VAL A 50 -5.018 -2.836 -3.446 1.00 0.00 C ATOM 585 C VAL A 50 -4.501 -2.977 -4.876 1.00 0.00 C ATOM 586 O VAL A 50 -3.293 -2.949 -5.118 1.00 0.00 O ATOM 587 CB VAL A 50 -5.338 -4.229 -2.867 1.00 0.00 C ATOM 588 CG1 VAL A 50 -4.110 -5.127 -2.907 1.00 0.00 C ATOM 589 CG2 VAL A 50 -5.861 -4.109 -1.445 1.00 0.00 C ATOM 0 H VAL A 50 -7.043 -2.408 -3.103 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.244 -2.380 -2.829 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.113 -4.683 -3.484 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -4.360 -6.104 -2.493 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -3.778 -5.244 -3.939 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -3.311 -4.677 -2.318 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.081 -5.102 -1.053 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.107 -3.631 -0.819 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -6.770 -3.508 -1.441 1.00 0.00 H new ATOM 599 N HIS A 51 -5.424 -3.108 -5.821 1.00 0.00 N ATOM 600 CA HIS A 51 -5.062 -3.223 -7.231 1.00 0.00 C ATOM 601 C HIS A 51 -4.408 -1.934 -7.718 1.00 0.00 C ATOM 602 O HIS A 51 -3.443 -1.963 -8.483 1.00 0.00 O ATOM 603 CB HIS A 51 -6.293 -3.542 -8.087 1.00 0.00 C ATOM 604 CG HIS A 51 -6.868 -4.909 -7.851 1.00 0.00 C ATOM 605 ND1 HIS A 51 -7.825 -5.474 -8.666 1.00 0.00 N ATOM 606 CD2 HIS A 51 -6.630 -5.816 -6.874 1.00 0.00 C ATOM 607 CE1 HIS A 51 -8.150 -6.665 -8.199 1.00 0.00 C ATOM 608 NE2 HIS A 51 -7.440 -6.895 -7.115 1.00 0.00 N ATOM 0 H HIS A 51 -6.427 -3.137 -5.639 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.350 -4.042 -7.332 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -7.063 -2.797 -7.888 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -6.024 -3.450 -9.139 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -5.932 -5.709 -6.057 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -8.876 -7.337 -8.633 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -7.485 -7.740 -6.546 1.00 0.00 H new ATOM 617 N PHE A 52 -4.936 -0.806 -7.256 1.00 0.00 N ATOM 618 CA PHE A 52 -4.406 0.500 -7.621 1.00 0.00 C ATOM 619 C PHE A 52 -2.992 0.673 -7.077 1.00 0.00 C ATOM 620 O PHE A 52 -2.081 1.056 -7.810 1.00 0.00 O ATOM 621 CB PHE A 52 -5.320 1.607 -7.084 1.00 0.00 C ATOM 622 CG PHE A 52 -4.883 2.996 -7.460 1.00 0.00 C ATOM 623 CD1 PHE A 52 -4.078 3.740 -6.611 1.00 0.00 C ATOM 624 CD2 PHE A 52 -5.281 3.560 -8.660 1.00 0.00 C ATOM 625 CE1 PHE A 52 -3.679 5.018 -6.953 1.00 0.00 C ATOM 626 CE2 PHE A 52 -4.885 4.837 -9.007 1.00 0.00 C ATOM 627 CZ PHE A 52 -4.082 5.566 -8.153 1.00 0.00 C ATOM 0 H PHE A 52 -5.736 -0.772 -6.624 1.00 0.00 H new ATOM 0 HA PHE A 52 -4.368 0.570 -8.708 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -6.331 1.442 -7.456 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -5.364 1.533 -5.997 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -3.759 3.315 -5.671 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.909 2.995 -9.333 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.053 5.587 -6.282 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.203 5.265 -9.946 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.770 6.564 -8.424 1.00 0.00 H new ATOM 637 N LEU A 53 -2.813 0.369 -5.798 1.00 0.00 N ATOM 638 CA LEU A 53 -1.520 0.533 -5.143 1.00 0.00 C ATOM 639 C LEU A 53 -0.465 -0.365 -5.781 1.00 0.00 C ATOM 640 O LEU A 53 0.682 0.044 -5.964 1.00 0.00 O ATOM 641 CB LEU A 53 -1.637 0.240 -3.647 1.00 0.00 C ATOM 642 CG LEU A 53 -2.594 1.160 -2.883 1.00 0.00 C ATOM 643 CD1 LEU A 53 -2.616 0.800 -1.406 1.00 0.00 C ATOM 644 CD2 LEU A 53 -2.204 2.618 -3.073 1.00 0.00 C ATOM 0 H LEU A 53 -3.549 0.006 -5.191 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.205 1.569 -5.272 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -1.967 -0.791 -3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -0.647 0.316 -3.198 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.597 1.020 -3.286 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.301 1.464 -0.880 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.948 -0.231 -1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.614 0.909 -0.990 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.896 3.255 -2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.192 2.775 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.244 2.870 -4.133 1.00 0.00 H new ATOM 656 N LYS A 54 -0.857 -1.584 -6.131 1.00 0.00 N ATOM 657 CA LYS A 54 0.035 -2.498 -6.834 1.00 0.00 C ATOM 658 C LYS A 54 0.461 -1.896 -8.172 1.00 0.00 C ATOM 659 O LYS A 54 1.634 -1.944 -8.545 1.00 0.00 O ATOM 660 CB LYS A 54 -0.655 -3.848 -7.054 1.00 0.00 C ATOM 661 CG LYS A 54 0.076 -4.780 -8.018 1.00 0.00 C ATOM 662 CD LYS A 54 1.498 -5.088 -7.568 1.00 0.00 C ATOM 663 CE LYS A 54 1.529 -5.916 -6.295 1.00 0.00 C ATOM 664 NZ LYS A 54 2.920 -6.243 -5.889 1.00 0.00 N ATOM 0 H LYS A 54 -1.785 -1.962 -5.940 1.00 0.00 H new ATOM 0 HA LYS A 54 0.924 -2.657 -6.224 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.760 -4.350 -6.092 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.662 -3.670 -7.432 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.482 -5.712 -8.110 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.102 -4.325 -9.008 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.020 -5.623 -8.361 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.036 -4.154 -7.406 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.034 -5.369 -5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.967 -6.838 -6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.908 -6.735 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.356 -6.857 -6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.472 -5.366 -5.803 1.00 0.00 H new ATOM 678 N SER A 55 -0.496 -1.302 -8.874 1.00 0.00 N ATOM 679 CA SER A 55 -0.243 -0.685 -10.162 1.00 0.00 C ATOM 680 C SER A 55 0.622 0.566 -10.005 1.00 0.00 C ATOM 681 O SER A 55 1.259 1.018 -10.959 1.00 0.00 O ATOM 682 CB SER A 55 -1.572 -0.346 -10.830 1.00 0.00 C ATOM 683 OG SER A 55 -2.373 -1.511 -10.978 1.00 0.00 O ATOM 0 H SER A 55 -1.466 -1.237 -8.564 1.00 0.00 H new ATOM 0 HA SER A 55 0.304 -1.386 -10.792 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.105 0.395 -10.234 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.390 0.102 -11.807 1.00 0.00 H new ATOM 0 HG SER A 55 -2.801 -1.725 -10.123 1.00 0.00 H new ATOM 689 N LYS A 56 0.653 1.107 -8.790 1.00 0.00 N ATOM 690 CA LYS A 56 1.491 2.252 -8.471 1.00 0.00 C ATOM 691 C LYS A 56 2.927 1.813 -8.207 1.00 0.00 C ATOM 692 O LYS A 56 3.827 2.642 -8.063 1.00 0.00 O ATOM 693 CB LYS A 56 0.937 2.982 -7.247 1.00 0.00 C ATOM 694 CG LYS A 56 -0.356 3.742 -7.508 1.00 0.00 C ATOM 695 CD LYS A 56 -0.175 4.833 -8.553 1.00 0.00 C ATOM 696 CE LYS A 56 0.836 5.879 -8.107 1.00 0.00 C ATOM 697 NZ LYS A 56 1.089 6.891 -9.165 1.00 0.00 N ATOM 0 H LYS A 56 0.100 0.764 -8.005 1.00 0.00 H new ATOM 0 HA LYS A 56 1.487 2.929 -9.325 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.765 2.257 -6.452 1.00 0.00 H new ATOM 0 HB3 LYS A 56 1.690 3.681 -6.883 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.125 3.045 -7.841 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.710 4.186 -6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.154 4.387 -9.492 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.134 5.314 -8.747 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.471 6.377 -7.208 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.773 5.389 -7.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.783 7.586 -8.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.461 6.420 -10.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.200 7.377 -9.400 1.00 0.00 H new ATOM 711 N GLY A 57 3.134 0.505 -8.140 1.00 0.00 N ATOM 712 CA GLY A 57 4.468 -0.025 -7.958 1.00 0.00 C ATOM 713 C GLY A 57 4.715 -0.523 -6.550 1.00 0.00 C ATOM 714 O GLY A 57 5.842 -0.863 -6.198 1.00 0.00 O ATOM 0 H GLY A 57 2.399 -0.199 -8.209 1.00 0.00 H new ATOM 0 HA2 GLY A 57 4.628 -0.843 -8.661 1.00 0.00 H new ATOM 0 HA3 GLY A 57 5.197 0.749 -8.198 1.00 0.00 H new ATOM 718 N LEU A 58 3.665 -0.572 -5.740 1.00 0.00 N ATOM 719 CA LEU A 58 3.794 -1.031 -4.365 1.00 0.00 C ATOM 720 C LEU A 58 3.826 -2.546 -4.276 1.00 0.00 C ATOM 721 O LEU A 58 3.155 -3.246 -5.038 1.00 0.00 O ATOM 722 CB LEU A 58 2.651 -0.518 -3.495 1.00 0.00 C ATOM 723 CG LEU A 58 2.856 0.862 -2.877 1.00 0.00 C ATOM 724 CD1 LEU A 58 2.505 1.963 -3.866 1.00 0.00 C ATOM 725 CD2 LEU A 58 2.040 0.985 -1.603 1.00 0.00 C ATOM 0 H LEU A 58 2.720 -0.301 -6.010 1.00 0.00 H new ATOM 0 HA LEU A 58 4.739 -0.630 -4.000 1.00 0.00 H new ATOM 0 HB2 LEU A 58 1.743 -0.494 -4.097 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.482 -1.234 -2.691 1.00 0.00 H new ATOM 0 HG LEU A 58 3.910 0.978 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 58 2.661 2.935 -3.398 1.00 0.00 H new ATOM 0 HD12 LEU A 58 3.142 1.878 -4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.461 1.866 -4.163 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.192 1.973 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.983 0.848 -1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.358 0.223 -0.892 1.00 0.00 H new ATOM 737 N SER A 59 4.609 -3.042 -3.335 1.00 0.00 N ATOM 738 CA SER A 59 4.653 -4.460 -3.043 1.00 0.00 C ATOM 739 C SER A 59 3.554 -4.805 -2.040 1.00 0.00 C ATOM 740 O SER A 59 2.992 -3.911 -1.405 1.00 0.00 O ATOM 741 CB SER A 59 6.023 -4.818 -2.473 1.00 0.00 C ATOM 742 OG SER A 59 7.058 -4.235 -3.249 1.00 0.00 O ATOM 0 H SER A 59 5.228 -2.475 -2.756 1.00 0.00 H new ATOM 0 HA SER A 59 4.490 -5.032 -3.957 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.095 -4.471 -1.442 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.142 -5.901 -2.454 1.00 0.00 H new ATOM 0 HG SER A 59 7.444 -3.476 -2.763 1.00 0.00 H new ATOM 748 N ALA A 60 3.258 -6.089 -1.888 1.00 0.00 N ATOM 749 CA ALA A 60 2.206 -6.531 -0.978 1.00 0.00 C ATOM 750 C ALA A 60 2.511 -6.106 0.455 1.00 0.00 C ATOM 751 O ALA A 60 1.620 -5.694 1.197 1.00 0.00 O ATOM 752 CB ALA A 60 2.036 -8.041 -1.060 1.00 0.00 C ATOM 0 H ALA A 60 3.731 -6.845 -2.383 1.00 0.00 H new ATOM 0 HA ALA A 60 1.272 -6.057 -1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.248 -8.356 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.766 -8.322 -2.078 1.00 0.00 H new ATOM 0 HB3 ALA A 60 2.972 -8.528 -0.785 1.00 0.00 H new ATOM 758 N GLU A 61 3.784 -6.187 0.822 1.00 0.00 N ATOM 759 CA GLU A 61 4.234 -5.800 2.155 1.00 0.00 C ATOM 760 C GLU A 61 4.044 -4.299 2.381 1.00 0.00 C ATOM 761 O GLU A 61 3.680 -3.865 3.478 1.00 0.00 O ATOM 762 CB GLU A 61 5.705 -6.179 2.343 1.00 0.00 C ATOM 763 CG GLU A 61 5.959 -7.679 2.310 1.00 0.00 C ATOM 764 CD GLU A 61 7.435 -8.027 2.280 1.00 0.00 C ATOM 765 OE1 GLU A 61 7.961 -8.313 1.183 1.00 0.00 O ATOM 766 OE2 GLU A 61 8.076 -8.022 3.351 1.00 0.00 O ATOM 0 H GLU A 61 4.529 -6.520 0.210 1.00 0.00 H new ATOM 0 HA GLU A 61 3.631 -6.335 2.889 1.00 0.00 H new ATOM 0 HB2 GLU A 61 6.297 -5.702 1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 61 6.055 -5.781 3.296 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.500 -8.139 3.185 1.00 0.00 H new ATOM 0 HG3 GLU A 61 5.472 -8.106 1.433 1.00 0.00 H new ATOM 773 N GLU A 62 4.282 -3.517 1.333 1.00 0.00 N ATOM 774 CA GLU A 62 4.099 -2.071 1.390 1.00 0.00 C ATOM 775 C GLU A 62 2.625 -1.725 1.551 1.00 0.00 C ATOM 776 O GLU A 62 2.252 -0.927 2.411 1.00 0.00 O ATOM 777 CB GLU A 62 4.651 -1.414 0.125 1.00 0.00 C ATOM 778 CG GLU A 62 6.154 -1.562 -0.027 1.00 0.00 C ATOM 779 CD GLU A 62 6.655 -1.052 -1.360 1.00 0.00 C ATOM 780 OE1 GLU A 62 6.698 0.175 -1.557 1.00 0.00 O ATOM 781 OE2 GLU A 62 7.013 -1.882 -2.219 1.00 0.00 O ATOM 0 H GLU A 62 4.604 -3.863 0.429 1.00 0.00 H new ATOM 0 HA GLU A 62 4.645 -1.692 2.253 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.161 -1.851 -0.745 1.00 0.00 H new ATOM 0 HB3 GLU A 62 4.397 -0.354 0.135 1.00 0.00 H new ATOM 0 HG2 GLU A 62 6.652 -1.019 0.776 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.425 -2.612 0.082 1.00 0.00 H new ATOM 788 N ILE A 63 1.796 -2.350 0.725 1.00 0.00 N ATOM 789 CA ILE A 63 0.352 -2.144 0.768 1.00 0.00 C ATOM 790 C ILE A 63 -0.203 -2.520 2.143 1.00 0.00 C ATOM 791 O ILE A 63 -0.999 -1.784 2.728 1.00 0.00 O ATOM 792 CB ILE A 63 -0.353 -2.984 -0.322 1.00 0.00 C ATOM 793 CG1 ILE A 63 0.200 -2.631 -1.704 1.00 0.00 C ATOM 794 CG2 ILE A 63 -1.858 -2.759 -0.283 1.00 0.00 C ATOM 795 CD1 ILE A 63 -0.265 -3.559 -2.807 1.00 0.00 C ATOM 0 H ILE A 63 2.102 -3.010 0.010 1.00 0.00 H new ATOM 0 HA ILE A 63 0.158 -1.088 0.581 1.00 0.00 H new ATOM 0 HB ILE A 63 -0.157 -4.038 -0.124 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.094 -1.611 -1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.289 -2.648 -1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.336 -3.359 -1.058 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.245 -3.052 0.693 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.073 -1.705 -0.457 1.00 0.00 H new ATOM 0 HD11 ILE A 63 0.170 -3.243 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.053 -4.578 -2.584 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.352 -3.525 -2.877 1.00 0.00 H new ATOM 807 N CYS A 64 0.249 -3.660 2.652 1.00 0.00 N ATOM 808 CA CYS A 64 -0.161 -4.152 3.962 1.00 0.00 C ATOM 809 C CYS A 64 0.136 -3.119 5.046 1.00 0.00 C ATOM 810 O CYS A 64 -0.692 -2.862 5.927 1.00 0.00 O ATOM 811 CB CYS A 64 0.570 -5.464 4.266 1.00 0.00 C ATOM 812 SG CYS A 64 0.212 -6.170 5.889 1.00 0.00 S ATOM 0 H CYS A 64 0.909 -4.269 2.169 1.00 0.00 H new ATOM 0 HA CYS A 64 -1.236 -4.330 3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 64 0.308 -6.195 3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.644 -5.292 4.189 1.00 0.00 H new ATOM 0 HG CYS A 64 -1.074 -6.189 6.080 1.00 0.00 H new ATOM 818 N GLU A 65 1.315 -2.518 4.969 1.00 0.00 N ATOM 819 CA GLU A 65 1.725 -1.529 5.939 1.00 0.00 C ATOM 820 C GLU A 65 0.881 -0.265 5.818 1.00 0.00 C ATOM 821 O GLU A 65 0.352 0.222 6.816 1.00 0.00 O ATOM 822 CB GLU A 65 3.208 -1.212 5.768 1.00 0.00 C ATOM 823 CG GLU A 65 3.673 -0.051 6.618 1.00 0.00 C ATOM 824 CD GLU A 65 5.177 0.083 6.650 1.00 0.00 C ATOM 825 OE1 GLU A 65 5.753 0.616 5.682 1.00 0.00 O ATOM 826 OE2 GLU A 65 5.792 -0.344 7.649 1.00 0.00 O ATOM 0 H GLU A 65 2.003 -2.704 4.239 1.00 0.00 H new ATOM 0 HA GLU A 65 1.569 -1.937 6.938 1.00 0.00 H new ATOM 0 HB2 GLU A 65 3.793 -2.096 6.021 1.00 0.00 H new ATOM 0 HB3 GLU A 65 3.406 -0.988 4.720 1.00 0.00 H new ATOM 0 HG2 GLU A 65 3.238 0.872 6.234 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.302 -0.179 7.635 1.00 0.00 H new ATOM 833 N ALA A 66 0.723 0.234 4.593 1.00 0.00 N ATOM 834 CA ALA A 66 -0.034 1.459 4.350 1.00 0.00 C ATOM 835 C ALA A 66 -1.445 1.344 4.900 1.00 0.00 C ATOM 836 O ALA A 66 -1.940 2.266 5.543 1.00 0.00 O ATOM 837 CB ALA A 66 -0.083 1.772 2.864 1.00 0.00 C ATOM 0 H ALA A 66 1.111 -0.193 3.752 1.00 0.00 H new ATOM 0 HA ALA A 66 0.475 2.273 4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -0.651 2.688 2.704 1.00 0.00 H new ATOM 0 HB2 ALA A 66 0.931 1.903 2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.564 0.949 2.335 1.00 0.00 H new ATOM 843 N PHE A 67 -2.079 0.202 4.665 1.00 0.00 N ATOM 844 CA PHE A 67 -3.413 -0.042 5.187 1.00 0.00 C ATOM 845 C PHE A 67 -3.431 0.063 6.706 1.00 0.00 C ATOM 846 O PHE A 67 -4.315 0.691 7.286 1.00 0.00 O ATOM 847 CB PHE A 67 -3.922 -1.414 4.746 1.00 0.00 C ATOM 848 CG PHE A 67 -4.721 -1.373 3.477 1.00 0.00 C ATOM 849 CD1 PHE A 67 -4.138 -1.660 2.256 1.00 0.00 C ATOM 850 CD2 PHE A 67 -6.065 -1.041 3.511 1.00 0.00 C ATOM 851 CE1 PHE A 67 -4.879 -1.616 1.091 1.00 0.00 C ATOM 852 CE2 PHE A 67 -6.811 -0.996 2.351 1.00 0.00 C ATOM 853 CZ PHE A 67 -6.218 -1.284 1.140 1.00 0.00 C ATOM 0 H PHE A 67 -1.690 -0.566 4.118 1.00 0.00 H new ATOM 0 HA PHE A 67 -4.076 0.723 4.782 1.00 0.00 H new ATOM 0 HB2 PHE A 67 -3.072 -2.082 4.610 1.00 0.00 H new ATOM 0 HB3 PHE A 67 -4.537 -1.838 5.540 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -3.091 -1.922 2.213 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -6.535 -0.815 4.457 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -4.412 -1.841 0.144 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -7.858 -0.735 2.392 1.00 0.00 H new ATOM 0 HZ PHE A 67 -6.800 -1.250 0.231 1.00 0.00 H new ATOM 863 N THR A 68 -2.439 -0.518 7.352 1.00 0.00 N ATOM 864 CA THR A 68 -2.400 -0.534 8.802 1.00 0.00 C ATOM 865 C THR A 68 -2.225 0.878 9.350 1.00 0.00 C ATOM 866 O THR A 68 -2.762 1.223 10.404 1.00 0.00 O ATOM 867 CB THR A 68 -1.279 -1.449 9.320 1.00 0.00 C ATOM 868 OG1 THR A 68 -1.333 -2.719 8.647 1.00 0.00 O ATOM 869 CG2 THR A 68 -1.412 -1.666 10.819 1.00 0.00 C ATOM 0 H THR A 68 -1.652 -0.983 6.899 1.00 0.00 H new ATOM 0 HA THR A 68 -3.351 -0.932 9.155 1.00 0.00 H new ATOM 0 HB THR A 68 -0.322 -0.967 9.117 1.00 0.00 H new ATOM 0 HG1 THR A 68 -1.008 -2.616 7.728 1.00 0.00 H new ATOM 0 HG21 THR A 68 -0.609 -2.316 11.165 1.00 0.00 H new ATOM 0 HG22 THR A 68 -1.349 -0.707 11.333 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.374 -2.131 11.035 1.00 0.00 H new ATOM 877 N LYS A 69 -1.498 1.695 8.607 1.00 0.00 N ATOM 878 CA LYS A 69 -1.225 3.064 9.003 1.00 0.00 C ATOM 879 C LYS A 69 -2.461 3.951 8.876 1.00 0.00 C ATOM 880 O LYS A 69 -2.622 4.915 9.627 1.00 0.00 O ATOM 881 CB LYS A 69 -0.095 3.611 8.147 1.00 0.00 C ATOM 882 CG LYS A 69 1.127 2.714 8.156 1.00 0.00 C ATOM 883 CD LYS A 69 2.360 3.414 7.604 1.00 0.00 C ATOM 884 CE LYS A 69 2.773 4.598 8.461 1.00 0.00 C ATOM 885 NZ LYS A 69 3.203 4.180 9.821 1.00 0.00 N ATOM 0 H LYS A 69 -1.082 1.428 7.715 1.00 0.00 H new ATOM 0 HA LYS A 69 -0.935 3.067 10.054 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -0.446 3.731 7.122 1.00 0.00 H new ATOM 0 HB3 LYS A 69 0.183 4.601 8.507 1.00 0.00 H new ATOM 0 HG2 LYS A 69 1.325 2.384 9.176 1.00 0.00 H new ATOM 0 HG3 LYS A 69 0.924 1.821 7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.185 2.704 7.545 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.160 3.754 6.588 1.00 0.00 H new ATOM 0 HE2 LYS A 69 3.587 5.133 7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.938 5.294 8.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 3.649 4.984 10.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 2.375 3.863 10.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 3.886 3.400 9.745 1.00 0.00 H new ATOM 899 N VAL A 70 -3.331 3.629 7.928 1.00 0.00 N ATOM 900 CA VAL A 70 -4.540 4.420 7.705 1.00 0.00 C ATOM 901 C VAL A 70 -5.661 3.993 8.649 1.00 0.00 C ATOM 902 O VAL A 70 -6.770 4.526 8.597 1.00 0.00 O ATOM 903 CB VAL A 70 -5.031 4.325 6.241 1.00 0.00 C ATOM 904 CG1 VAL A 70 -3.909 4.689 5.288 1.00 0.00 C ATOM 905 CG2 VAL A 70 -5.587 2.946 5.917 1.00 0.00 C ATOM 0 H VAL A 70 -3.226 2.830 7.302 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.276 5.457 7.911 1.00 0.00 H new ATOM 0 HB VAL A 70 -5.846 5.038 6.117 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -4.267 4.618 4.261 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -3.578 5.708 5.488 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -3.074 4.002 5.429 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -5.920 2.923 4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -4.810 2.196 6.065 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -6.430 2.730 6.574 1.00 0.00 H new ATOM 915 N GLY A 71 -5.359 3.033 9.512 1.00 0.00 N ATOM 916 CA GLY A 71 -6.331 2.579 10.484 1.00 0.00 C ATOM 917 C GLY A 71 -7.061 1.333 10.036 1.00 0.00 C ATOM 918 O GLY A 71 -8.066 0.946 10.628 1.00 0.00 O ATOM 0 H GLY A 71 -4.456 2.560 9.556 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.828 2.381 11.430 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.054 3.373 10.668 1.00 0.00 H new ATOM 922 N GLN A 72 -6.549 0.698 8.994 1.00 0.00 N ATOM 923 CA GLN A 72 -7.162 -0.505 8.457 1.00 0.00 C ATOM 924 C GLN A 72 -6.158 -1.649 8.497 1.00 0.00 C ATOM 925 O GLN A 72 -5.396 -1.854 7.558 1.00 0.00 O ATOM 926 CB GLN A 72 -7.620 -0.246 7.015 1.00 0.00 C ATOM 927 CG GLN A 72 -8.238 -1.450 6.323 1.00 0.00 C ATOM 928 CD GLN A 72 -9.580 -1.835 6.898 1.00 0.00 C ATOM 929 OE1 GLN A 72 -9.666 -2.651 7.815 1.00 0.00 O ATOM 930 NE2 GLN A 72 -10.635 -1.244 6.365 1.00 0.00 N ATOM 0 H GLN A 72 -5.707 0.998 8.502 1.00 0.00 H new ATOM 0 HA GLN A 72 -8.029 -0.777 9.059 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -8.346 0.567 7.018 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -6.764 0.093 6.431 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -8.352 -1.233 5.261 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -7.557 -2.298 6.404 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -10.515 -0.574 5.606 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -11.570 -1.458 6.713 1.00 0.00 H new ATOM 939 N PRO A 73 -6.136 -2.414 9.589 1.00 0.00 N ATOM 940 CA PRO A 73 -5.167 -3.489 9.753 1.00 0.00 C ATOM 941 C PRO A 73 -5.465 -4.670 8.839 1.00 0.00 C ATOM 942 O PRO A 73 -6.395 -5.443 9.071 1.00 0.00 O ATOM 943 CB PRO A 73 -5.298 -3.879 11.222 1.00 0.00 C ATOM 944 CG PRO A 73 -6.677 -3.466 11.614 1.00 0.00 C ATOM 945 CD PRO A 73 -7.039 -2.289 10.745 1.00 0.00 C ATOM 0 HA PRO A 73 -4.157 -3.176 9.486 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -5.154 -4.951 11.359 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -4.548 -3.376 11.832 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -7.382 -4.285 11.470 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.715 -3.195 12.669 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -8.085 -2.323 10.441 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.890 -1.345 11.268 1.00 0.00 H new ATOM 953 N LYS A 74 -4.692 -4.772 7.775 1.00 0.00 N ATOM 954 CA LYS A 74 -4.812 -5.873 6.840 1.00 0.00 C ATOM 955 C LYS A 74 -3.584 -6.756 6.919 1.00 0.00 C ATOM 956 O LYS A 74 -2.462 -6.263 7.022 1.00 0.00 O ATOM 957 CB LYS A 74 -4.977 -5.356 5.410 1.00 0.00 C ATOM 958 CG LYS A 74 -6.333 -4.731 5.128 1.00 0.00 C ATOM 959 CD LYS A 74 -7.450 -5.751 5.262 1.00 0.00 C ATOM 960 CE LYS A 74 -8.768 -5.202 4.750 1.00 0.00 C ATOM 961 NZ LYS A 74 -9.865 -6.199 4.861 1.00 0.00 N ATOM 0 H LYS A 74 -3.966 -4.097 7.535 1.00 0.00 H new ATOM 0 HA LYS A 74 -5.696 -6.452 7.107 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -4.200 -4.618 5.210 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -4.818 -6.182 4.716 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -6.506 -3.906 5.819 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -6.340 -4.311 4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -7.190 -6.652 4.707 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -7.557 -6.040 6.307 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -9.032 -4.307 5.314 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -8.656 -4.901 3.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -10.616 -5.966 4.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -9.494 -7.148 4.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -10.254 -6.181 5.825 1.00 0.00 H new ATOM 975 N THR A 75 -3.798 -8.057 6.883 1.00 0.00 N ATOM 976 CA THR A 75 -2.700 -9.001 6.886 1.00 0.00 C ATOM 977 C THR A 75 -2.112 -9.121 5.489 1.00 0.00 C ATOM 978 O THR A 75 -2.704 -8.646 4.516 1.00 0.00 O ATOM 979 CB THR A 75 -3.162 -10.388 7.370 1.00 0.00 C ATOM 980 OG1 THR A 75 -4.256 -10.845 6.562 1.00 0.00 O ATOM 981 CG2 THR A 75 -3.585 -10.340 8.831 1.00 0.00 C ATOM 0 H THR A 75 -4.724 -8.484 6.851 1.00 0.00 H new ATOM 0 HA THR A 75 -1.939 -8.630 7.573 1.00 0.00 H new ATOM 0 HB THR A 75 -2.326 -11.081 7.277 1.00 0.00 H new ATOM 0 HG1 THR A 75 -4.545 -11.728 6.872 1.00 0.00 H new ATOM 0 HG21 THR A 75 -3.907 -11.331 9.149 1.00 0.00 H new ATOM 0 HG22 THR A 75 -2.743 -10.018 9.443 1.00 0.00 H new ATOM 0 HG23 THR A 75 -4.409 -9.636 8.948 1.00 0.00 H new ATOM 989 N LEU A 76 -0.955 -9.751 5.391 1.00 0.00 N ATOM 990 CA LEU A 76 -0.329 -9.989 4.104 1.00 0.00 C ATOM 991 C LEU A 76 -1.221 -10.902 3.273 1.00 0.00 C ATOM 992 O LEU A 76 -1.288 -10.789 2.049 1.00 0.00 O ATOM 993 CB LEU A 76 1.053 -10.612 4.299 1.00 0.00 C ATOM 994 CG LEU A 76 1.864 -10.814 3.020 1.00 0.00 C ATOM 995 CD1 LEU A 76 2.114 -9.482 2.332 1.00 0.00 C ATOM 996 CD2 LEU A 76 3.177 -11.511 3.333 1.00 0.00 C ATOM 0 H LEU A 76 -0.430 -10.107 6.189 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.202 -9.043 3.578 1.00 0.00 H new ATOM 0 HB2 LEU A 76 1.626 -9.980 4.977 1.00 0.00 H new ATOM 0 HB3 LEU A 76 0.932 -11.578 4.789 1.00 0.00 H new ATOM 0 HG LEU A 76 1.291 -11.446 2.341 1.00 0.00 H new ATOM 0 HD11 LEU A 76 2.693 -9.645 1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 76 1.160 -9.020 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 76 2.668 -8.825 3.002 1.00 0.00 H new ATOM 0 HD21 LEU A 76 3.744 -11.648 2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 76 3.755 -10.903 4.028 1.00 0.00 H new ATOM 0 HD23 LEU A 76 2.975 -12.483 3.783 1.00 0.00 H new ATOM 1008 N ASN A 77 -1.916 -11.794 3.969 1.00 0.00 N ATOM 1009 CA ASN A 77 -2.867 -12.702 3.346 1.00 0.00 C ATOM 1010 C ASN A 77 -3.960 -11.930 2.628 1.00 0.00 C ATOM 1011 O ASN A 77 -4.304 -12.246 1.490 1.00 0.00 O ATOM 1012 CB ASN A 77 -3.500 -13.603 4.403 1.00 0.00 C ATOM 1013 CG ASN A 77 -4.507 -14.574 3.813 1.00 0.00 C ATOM 1014 OD1 ASN A 77 -5.700 -14.274 3.722 1.00 0.00 O ATOM 1015 ND2 ASN A 77 -4.042 -15.746 3.415 1.00 0.00 N ATOM 0 H ASN A 77 -1.835 -11.907 4.980 1.00 0.00 H new ATOM 0 HA ASN A 77 -2.328 -13.310 2.619 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -2.717 -14.163 4.914 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -3.993 -12.986 5.154 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -4.677 -16.438 3.017 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -3.048 -15.958 3.506 1.00 0.00 H new ATOM 1022 N GLU A 78 -4.490 -10.911 3.298 1.00 0.00 N ATOM 1023 CA GLU A 78 -5.535 -10.074 2.718 1.00 0.00 C ATOM 1024 C GLU A 78 -5.066 -9.481 1.403 1.00 0.00 C ATOM 1025 O GLU A 78 -5.749 -9.583 0.389 1.00 0.00 O ATOM 1026 CB GLU A 78 -5.902 -8.932 3.667 1.00 0.00 C ATOM 1027 CG GLU A 78 -6.773 -9.344 4.837 1.00 0.00 C ATOM 1028 CD GLU A 78 -8.209 -9.611 4.433 1.00 0.00 C ATOM 1029 OE1 GLU A 78 -8.923 -8.644 4.089 1.00 0.00 O ATOM 1030 OE2 GLU A 78 -8.636 -10.780 4.480 1.00 0.00 O ATOM 0 H GLU A 78 -4.213 -10.645 4.243 1.00 0.00 H new ATOM 0 HA GLU A 78 -6.410 -10.702 2.550 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -4.984 -8.487 4.052 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -6.419 -8.157 3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -6.357 -10.241 5.296 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -6.753 -8.559 5.593 1.00 0.00 H new ATOM 1037 N ILE A 79 -3.876 -8.907 1.423 1.00 0.00 N ATOM 1038 CA ILE A 79 -3.334 -8.229 0.259 1.00 0.00 C ATOM 1039 C ILE A 79 -3.126 -9.209 -0.892 1.00 0.00 C ATOM 1040 O ILE A 79 -3.556 -8.959 -2.017 1.00 0.00 O ATOM 1041 CB ILE A 79 -2.000 -7.526 0.593 1.00 0.00 C ATOM 1042 CG1 ILE A 79 -2.162 -6.623 1.824 1.00 0.00 C ATOM 1043 CG2 ILE A 79 -1.508 -6.718 -0.599 1.00 0.00 C ATOM 1044 CD1 ILE A 79 -3.263 -5.588 1.691 1.00 0.00 C ATOM 0 H ILE A 79 -3.263 -8.897 2.238 1.00 0.00 H new ATOM 0 HA ILE A 79 -4.058 -7.473 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 79 -1.257 -8.290 0.821 1.00 0.00 H new ATOM 0 HG12 ILE A 79 -2.367 -7.246 2.694 1.00 0.00 H new ATOM 0 HG13 ILE A 79 -1.218 -6.112 2.013 1.00 0.00 H new ATOM 0 HG21 ILE A 79 -0.567 -6.230 -0.344 1.00 0.00 H new ATOM 0 HG22 ILE A 79 -1.354 -7.382 -1.450 1.00 0.00 H new ATOM 0 HG23 ILE A 79 -2.250 -5.963 -0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 79 -3.313 -4.991 2.602 1.00 0.00 H new ATOM 0 HD12 ILE A 79 -3.051 -4.938 0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 79 -4.217 -6.090 1.534 1.00 0.00 H new ATOM 1056 N LYS A 80 -2.487 -10.336 -0.597 1.00 0.00 N ATOM 1057 CA LYS A 80 -2.202 -11.343 -1.615 1.00 0.00 C ATOM 1058 C LYS A 80 -3.483 -11.944 -2.176 1.00 0.00 C ATOM 1059 O LYS A 80 -3.587 -12.190 -3.377 1.00 0.00 O ATOM 1060 CB LYS A 80 -1.311 -12.444 -1.047 1.00 0.00 C ATOM 1061 CG LYS A 80 0.036 -11.929 -0.587 1.00 0.00 C ATOM 1062 CD LYS A 80 1.034 -13.053 -0.381 1.00 0.00 C ATOM 1063 CE LYS A 80 2.450 -12.513 -0.289 1.00 0.00 C ATOM 1064 NZ LYS A 80 2.888 -11.883 -1.563 1.00 0.00 N ATOM 0 H LYS A 80 -2.156 -10.576 0.338 1.00 0.00 H new ATOM 0 HA LYS A 80 -1.675 -10.847 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -1.819 -12.920 -0.208 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -1.161 -13.212 -1.806 1.00 0.00 H new ATOM 0 HG2 LYS A 80 0.427 -11.228 -1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -0.086 -11.377 0.345 1.00 0.00 H new ATOM 0 HD2 LYS A 80 0.789 -13.599 0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 80 0.964 -13.762 -1.206 1.00 0.00 H new ATOM 0 HE2 LYS A 80 2.508 -11.781 0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 80 3.132 -13.324 -0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 3.927 -11.881 -1.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 2.506 -12.422 -2.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 2.538 -10.905 -1.605 1.00 0.00 H new ATOM 1078 N ARG A 81 -4.452 -12.175 -1.304 1.00 0.00 N ATOM 1079 CA ARG A 81 -5.744 -12.712 -1.715 1.00 0.00 C ATOM 1080 C ARG A 81 -6.475 -11.723 -2.614 1.00 0.00 C ATOM 1081 O ARG A 81 -7.038 -12.095 -3.643 1.00 0.00 O ATOM 1082 CB ARG A 81 -6.601 -13.036 -0.493 1.00 0.00 C ATOM 1083 CG ARG A 81 -8.001 -13.505 -0.845 1.00 0.00 C ATOM 1084 CD ARG A 81 -8.813 -13.814 0.398 1.00 0.00 C ATOM 1085 NE ARG A 81 -10.178 -14.214 0.071 1.00 0.00 N ATOM 1086 CZ ARG A 81 -11.201 -14.123 0.917 1.00 0.00 C ATOM 1087 NH1 ARG A 81 -11.015 -13.658 2.148 1.00 0.00 N ATOM 1088 NH2 ARG A 81 -12.411 -14.502 0.531 1.00 0.00 N ATOM 0 H ARG A 81 -4.369 -11.999 -0.303 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.567 -13.630 -2.276 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -6.105 -13.808 0.095 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.671 -12.150 0.138 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -8.507 -12.737 -1.430 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -7.941 -14.395 -1.472 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -8.326 -14.611 0.961 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -8.837 -12.936 1.044 1.00 0.00 H new ATOM 0 HE ARG A 81 -10.359 -14.585 -0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -10.084 -13.369 2.449 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -11.803 -13.590 2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -12.556 -14.862 -0.412 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -13.197 -14.433 1.177 1.00 0.00 H new ATOM 1102 N ILE A 82 -6.462 -10.463 -2.216 1.00 0.00 N ATOM 1103 CA ILE A 82 -7.098 -9.403 -2.986 1.00 0.00 C ATOM 1104 C ILE A 82 -6.396 -9.207 -4.334 1.00 0.00 C ATOM 1105 O ILE A 82 -7.029 -8.872 -5.336 1.00 0.00 O ATOM 1106 CB ILE A 82 -7.113 -8.081 -2.187 1.00 0.00 C ATOM 1107 CG1 ILE A 82 -8.025 -8.221 -0.962 1.00 0.00 C ATOM 1108 CG2 ILE A 82 -7.576 -6.930 -3.063 1.00 0.00 C ATOM 1109 CD1 ILE A 82 -7.885 -7.097 0.046 1.00 0.00 C ATOM 0 H ILE A 82 -6.014 -10.145 -1.356 1.00 0.00 H new ATOM 0 HA ILE A 82 -8.128 -9.701 -3.180 1.00 0.00 H new ATOM 0 HB ILE A 82 -6.099 -7.865 -1.851 1.00 0.00 H new ATOM 0 HG12 ILE A 82 -9.061 -8.267 -1.297 1.00 0.00 H new ATOM 0 HG13 ILE A 82 -7.808 -9.168 -0.467 1.00 0.00 H new ATOM 0 HG21 ILE A 82 -7.579 -6.008 -2.481 1.00 0.00 H new ATOM 0 HG22 ILE A 82 -6.898 -6.822 -3.910 1.00 0.00 H new ATOM 0 HG23 ILE A 82 -8.583 -7.133 -3.428 1.00 0.00 H new ATOM 0 HD11 ILE A 82 -8.563 -7.271 0.881 1.00 0.00 H new ATOM 0 HD12 ILE A 82 -6.859 -7.063 0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 82 -8.132 -6.148 -0.430 1.00 0.00 H new ATOM 1121 N LEU A 83 -5.092 -9.435 -4.358 1.00 0.00 N ATOM 1122 CA LEU A 83 -4.323 -9.344 -5.593 1.00 0.00 C ATOM 1123 C LEU A 83 -4.492 -10.601 -6.442 1.00 0.00 C ATOM 1124 O LEU A 83 -4.056 -10.644 -7.594 1.00 0.00 O ATOM 1125 CB LEU A 83 -2.845 -9.106 -5.286 1.00 0.00 C ATOM 1126 CG LEU A 83 -2.508 -7.697 -4.799 1.00 0.00 C ATOM 1127 CD1 LEU A 83 -1.070 -7.630 -4.312 1.00 0.00 C ATOM 1128 CD2 LEU A 83 -2.740 -6.683 -5.908 1.00 0.00 C ATOM 0 H LEU A 83 -4.542 -9.685 -3.536 1.00 0.00 H new ATOM 0 HA LEU A 83 -4.704 -8.497 -6.163 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -2.526 -9.822 -4.529 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -2.264 -9.313 -6.185 1.00 0.00 H new ATOM 0 HG LEU A 83 -3.166 -7.455 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -0.849 -6.619 -3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -0.932 -8.331 -3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -0.397 -7.892 -5.128 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -2.495 -5.685 -5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -2.105 -6.925 -6.761 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -3.786 -6.712 -6.214 1.00 0.00 H new ATOM 1140 N SER A 84 -5.128 -11.611 -5.872 1.00 0.00 N ATOM 1141 CA SER A 84 -5.384 -12.851 -6.578 1.00 0.00 C ATOM 1142 C SER A 84 -6.816 -12.851 -7.109 1.00 0.00 C ATOM 1143 O SER A 84 -7.021 -12.437 -8.268 1.00 0.00 O ATOM 1144 CB SER A 84 -5.150 -14.043 -5.642 1.00 0.00 C ATOM 1145 OG SER A 84 -5.167 -15.277 -6.345 1.00 0.00 O ATOM 1146 OXT SER A 84 -7.739 -13.234 -6.356 1.00 0.00 O ATOM 0 H SER A 84 -5.478 -11.593 -4.914 1.00 0.00 H new ATOM 0 HA SER A 84 -4.699 -12.939 -7.422 1.00 0.00 H new ATOM 0 HB2 SER A 84 -4.191 -13.926 -5.137 1.00 0.00 H new ATOM 0 HB3 SER A 84 -5.918 -14.054 -4.869 1.00 0.00 H new ATOM 0 HG SER A 84 -5.013 -16.013 -5.717 1.00 0.00 H new