USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 444 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 4 HIS :FLIP no HD1:sc= -1.38 F(o=-5.5!,f=-3.4) USER MOD Set 1.2: A 66 ASN :FLIP amide:sc= -1.99! C(o=-6.9!,f=-3.4!) USER MOD Set 2.1: A 61 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 62 THR OG1 : rot 45:sc= -0.41! USER MOD Set 3.1: A 50 SER OG : rot -160:sc= -0.334 USER MOD Set 3.2: A 58 THR OG1 : rot 31:sc= 0.485 USER MOD Single : A 1 ILE N :NH3+ -163:sc= -0.181 (180deg=-0.817) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 68:sc= 1.09 USER MOD Single : A 21 ASN : amide:sc= -1.01 X(o=-1,f=-0.67) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -123:sc= 0.0701 (180deg=0) USER MOD Single : A 27 MET CE :methyl 163:sc= 0 (180deg=-0.446) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 168:sc= -1.26 (180deg=-1.48) USER MOD Single : A 44 CYS SG : rot -66:sc= 0.275 USER MOD Single : A 47 THR OG1 : rot 180:sc= -1.56! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= -0.0914 K(o=-0.091,f=-0.61) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 196 THR OG1 : rot 180:sc= 0 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -4.602 15.500 -9.360 1.00 0.00 N ATOM 2 CA ILE A 1 -3.578 15.060 -8.377 1.00 0.00 C ATOM 3 C ILE A 1 -4.193 14.863 -6.996 1.00 0.00 C ATOM 4 O ILE A 1 -4.234 15.790 -6.186 1.00 0.00 O ATOM 5 CB ILE A 1 -2.429 16.084 -8.270 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.918 16.457 -9.663 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.299 15.530 -7.414 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.276 15.303 -10.402 1.00 0.00 C ATOM 0 H1 ILE A 1 -4.243 15.352 -10.325 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.472 14.947 -9.226 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.808 16.510 -9.218 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.181 14.111 -8.736 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.810 16.985 -7.790 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.749 16.839 -10.255 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.194 17.266 -9.570 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.497 16.266 -7.349 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.673 15.313 -6.414 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.916 14.615 -7.865 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.938 15.641 -11.381 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.424 14.934 -9.831 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.004 14.501 -10.527 1.00 0.00 H new ATOM 22 N VAL A 2 -4.671 13.651 -6.731 1.00 0.00 N ATOM 23 CA VAL A 2 -5.281 13.337 -5.444 1.00 0.00 C ATOM 24 C VAL A 2 -5.184 11.841 -5.145 1.00 0.00 C ATOM 25 O VAL A 2 -4.576 11.089 -5.906 1.00 0.00 O ATOM 26 CB VAL A 2 -6.757 13.799 -5.394 1.00 0.00 C ATOM 27 CG1 VAL A 2 -7.703 12.703 -5.869 1.00 0.00 C ATOM 28 CG2 VAL A 2 -7.120 14.260 -3.991 1.00 0.00 C ATOM 0 H VAL A 2 -4.648 12.872 -7.389 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.728 13.881 -4.678 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.868 14.642 -6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.731 13.063 -5.820 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.461 12.434 -6.897 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.595 11.827 -5.230 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.161 14.582 -3.972 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.982 13.437 -3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.478 15.092 -3.704 1.00 0.00 H new ATOM 38 N CYS A 3 -5.776 11.417 -4.032 1.00 0.00 N ATOM 39 CA CYS A 3 -5.743 10.015 -3.636 1.00 0.00 C ATOM 40 C CYS A 3 -7.071 9.321 -3.920 1.00 0.00 C ATOM 41 O CYS A 3 -7.984 9.907 -4.501 1.00 0.00 O ATOM 42 CB CYS A 3 -5.423 9.905 -2.149 1.00 0.00 C ATOM 43 SG CYS A 3 -3.999 10.906 -1.612 1.00 0.00 S ATOM 0 H CYS A 3 -6.284 12.025 -3.389 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.968 9.522 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.301 10.207 -1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.229 8.860 -1.907 1.00 0.00 H new ATOM 48 N HIS A 4 -7.166 8.067 -3.487 1.00 0.00 N ATOM 49 CA HIS A 4 -8.373 7.274 -3.667 1.00 0.00 C ATOM 50 C HIS A 4 -8.649 6.459 -2.414 1.00 0.00 C ATOM 51 O HIS A 4 -8.078 5.390 -2.212 1.00 0.00 O ATOM 52 CB HIS A 4 -8.234 6.366 -4.884 1.00 0.00 C ATOM 53 CG HIS A 4 -8.978 5.066 -4.788 1.00 0.00 C ATOM 54 ND1 HIS A 4 -8.597 3.857 -4.306 1.00 0.00 N flip ATOM 55 CD2 HIS A 4 -10.272 4.908 -5.231 1.00 0.00 C flip ATOM 56 CE1 HIS A 4 -9.660 3.004 -4.467 1.00 0.00 C flip ATOM 57 NE2 HIS A 4 -10.659 3.661 -5.027 1.00 0.00 N flip ATOM 0 H HIS A 4 -6.413 7.577 -3.005 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.216 7.943 -3.838 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.585 6.905 -5.764 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.177 6.153 -5.042 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -10.877 5.684 -5.676 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -9.677 1.963 -4.181 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -11.573 3.273 -5.262 1.00 0.00 H new ATOM 66 N THR A 5 -9.531 6.996 -1.590 1.00 0.00 N ATOM 67 CA THR A 5 -9.935 6.374 -0.322 1.00 0.00 C ATOM 68 C THR A 5 -8.832 5.502 0.287 1.00 0.00 C ATOM 69 O THR A 5 -9.113 4.453 0.869 1.00 0.00 O ATOM 70 CB THR A 5 -11.197 5.541 -0.524 1.00 0.00 C ATOM 71 OG1 THR A 5 -12.032 6.117 -1.514 1.00 0.00 O ATOM 72 CG2 THR A 5 -12.011 5.396 0.741 1.00 0.00 C ATOM 0 H THR A 5 -9.997 7.884 -1.775 1.00 0.00 H new ATOM 0 HA THR A 5 -10.132 7.185 0.379 1.00 0.00 H new ATOM 0 HB THR A 5 -10.851 4.555 -0.836 1.00 0.00 H new ATOM 0 HG1 THR A 5 -12.834 5.565 -1.627 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.896 4.794 0.537 1.00 0.00 H new ATOM 0 HG22 THR A 5 -11.409 4.908 1.507 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.316 6.382 1.093 1.00 0.00 H new ATOM 80 N THR A 6 -7.581 5.934 0.149 1.00 0.00 N ATOM 81 CA THR A 6 -6.443 5.188 0.683 1.00 0.00 C ATOM 82 C THR A 6 -6.503 3.710 0.290 1.00 0.00 C ATOM 83 O THR A 6 -5.891 2.863 0.941 1.00 0.00 O ATOM 84 CB THR A 6 -6.394 5.316 2.206 1.00 0.00 C ATOM 85 OG1 THR A 6 -6.495 6.672 2.600 1.00 0.00 O ATOM 86 CG2 THR A 6 -5.126 4.754 2.814 1.00 0.00 C ATOM 0 H THR A 6 -7.329 6.799 -0.329 1.00 0.00 H new ATOM 0 HA THR A 6 -5.538 5.616 0.252 1.00 0.00 H new ATOM 0 HB THR A 6 -7.241 4.735 2.571 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.463 6.732 3.578 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.156 4.877 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.045 3.695 2.571 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.263 5.286 2.412 1.00 0.00 H new ATOM 94 N ALA A 7 -7.243 3.405 -0.778 1.00 0.00 N ATOM 95 CA ALA A 7 -7.382 2.030 -1.257 1.00 0.00 C ATOM 96 C ALA A 7 -7.631 1.058 -0.105 1.00 0.00 C ATOM 97 O ALA A 7 -7.244 -0.109 -0.171 1.00 0.00 O ATOM 98 CB ALA A 7 -6.145 1.617 -2.040 1.00 0.00 C ATOM 0 H ALA A 7 -7.756 4.094 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.249 1.992 -1.916 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.262 0.592 -2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.017 2.281 -2.895 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.268 1.682 -1.396 1.00 0.00 H new ATOM 104 N THR A 8 -8.277 1.547 0.950 1.00 0.00 N ATOM 105 CA THR A 8 -8.572 0.721 2.115 1.00 0.00 C ATOM 106 C THR A 8 -10.074 0.677 2.384 1.00 0.00 C ATOM 107 O THR A 8 -10.721 -0.351 2.178 1.00 0.00 O ATOM 108 CB THR A 8 -7.835 1.255 3.344 1.00 0.00 C ATOM 109 OG1 THR A 8 -6.451 1.402 3.077 1.00 0.00 O ATOM 110 CG2 THR A 8 -7.975 0.367 4.562 1.00 0.00 C ATOM 0 H THR A 8 -8.605 2.510 1.021 1.00 0.00 H new ATOM 0 HA THR A 8 -8.229 -0.293 1.908 1.00 0.00 H new ATOM 0 HB THR A 8 -8.300 2.217 3.561 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.318 2.120 2.423 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.428 0.805 5.397 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.028 0.276 4.827 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.570 -0.620 4.341 1.00 0.00 H new ATOM 223 N PRO A 17 -3.470 16.334 2.648 1.00 0.00 N ATOM 224 CA PRO A 17 -3.227 17.741 2.981 1.00 0.00 C ATOM 225 C PRO A 17 -2.096 18.344 2.155 1.00 0.00 C ATOM 226 O PRO A 17 -1.355 17.624 1.483 1.00 0.00 O ATOM 227 CB PRO A 17 -2.840 17.696 4.462 1.00 0.00 C ATOM 228 CG PRO A 17 -3.469 16.451 4.983 1.00 0.00 C ATOM 229 CD PRO A 17 -3.447 15.470 3.844 1.00 0.00 C ATOM 0 HA PRO A 17 -4.097 18.364 2.773 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.757 17.674 4.587 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.205 18.575 4.993 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.919 16.065 5.841 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.489 16.639 5.317 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.555 14.844 3.870 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.307 14.801 3.873 1.00 0.00 H new ATOM 237 N PRO A 18 -1.942 19.679 2.194 1.00 0.00 N ATOM 238 CA PRO A 18 -0.890 20.373 1.445 1.00 0.00 C ATOM 239 C PRO A 18 0.506 19.977 1.911 1.00 0.00 C ATOM 240 O PRO A 18 0.677 19.448 3.010 1.00 0.00 O ATOM 241 CB PRO A 18 -1.148 21.854 1.740 1.00 0.00 C ATOM 242 CG PRO A 18 -1.944 21.863 3.000 1.00 0.00 C ATOM 243 CD PRO A 18 -2.776 20.613 2.969 1.00 0.00 C ATOM 0 HA PRO A 18 -0.922 20.127 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.213 22.401 1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -1.694 22.330 0.925 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.292 21.877 3.874 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.574 22.751 3.058 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.977 20.237 3.972 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.742 20.783 2.492 1.00 0.00 H new ATOM 251 N GLY A 19 1.500 20.237 1.068 1.00 0.00 N ATOM 252 CA GLY A 19 2.875 19.902 1.406 1.00 0.00 C ATOM 253 C GLY A 19 3.015 18.496 1.960 1.00 0.00 C ATOM 254 O GLY A 19 3.268 18.314 3.151 1.00 0.00 O ATOM 0 H GLY A 19 1.379 20.675 0.155 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.498 20.002 0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.249 20.616 2.139 1.00 0.00 H new ATOM 258 N GLU A 20 2.845 17.498 1.098 1.00 0.00 N ATOM 259 CA GLU A 20 2.950 16.104 1.512 1.00 0.00 C ATOM 260 C GLU A 20 3.418 15.223 0.357 1.00 0.00 C ATOM 261 O GLU A 20 3.703 15.712 -0.735 1.00 0.00 O ATOM 262 CB GLU A 20 1.602 15.607 2.039 1.00 0.00 C ATOM 263 CG GLU A 20 1.681 15.000 3.429 1.00 0.00 C ATOM 264 CD GLU A 20 1.600 16.044 4.525 1.00 0.00 C ATOM 265 OE1 GLU A 20 1.089 17.151 4.255 1.00 0.00 O ATOM 266 OE2 GLU A 20 2.046 15.754 5.655 1.00 0.00 O ATOM 0 H GLU A 20 2.634 17.629 0.109 1.00 0.00 H new ATOM 0 HA GLU A 20 3.690 16.042 2.310 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.898 16.439 2.054 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.203 14.864 1.349 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.870 14.282 3.555 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.615 14.446 3.527 1.00 0.00 H new ATOM 273 N ASN A 21 3.495 13.919 0.609 1.00 0.00 N ATOM 274 CA ASN A 21 3.929 12.969 -0.408 1.00 0.00 C ATOM 275 C ASN A 21 2.752 12.141 -0.920 1.00 0.00 C ATOM 276 O ASN A 21 2.660 10.940 -0.664 1.00 0.00 O ATOM 277 CB ASN A 21 5.014 12.051 0.151 1.00 0.00 C ATOM 278 CG ASN A 21 5.984 11.584 -0.918 1.00 0.00 C ATOM 279 OD1 ASN A 21 7.108 12.077 -1.011 1.00 0.00 O ATOM 280 ND2 ASN A 21 5.551 10.630 -1.734 1.00 0.00 N ATOM 0 H ASN A 21 3.262 13.498 1.508 1.00 0.00 H new ATOM 0 HA ASN A 21 4.340 13.534 -1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.564 12.576 0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.547 11.184 0.618 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.158 10.278 -2.474 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.611 10.250 -1.621 1.00 0.00 H new ATOM 287 N LEU A 22 1.859 12.797 -1.652 1.00 0.00 N ATOM 288 CA LEU A 22 0.685 12.145 -2.220 1.00 0.00 C ATOM 289 C LEU A 22 -0.085 11.325 -1.178 1.00 0.00 C ATOM 290 O LEU A 22 -0.920 11.875 -0.459 1.00 0.00 O ATOM 291 CB LEU A 22 1.090 11.280 -3.411 1.00 0.00 C ATOM 292 CG LEU A 22 0.020 11.132 -4.493 1.00 0.00 C ATOM 293 CD1 LEU A 22 -1.285 10.631 -3.896 1.00 0.00 C ATOM 294 CD2 LEU A 22 -0.196 12.454 -5.213 1.00 0.00 C ATOM 0 H LEU A 22 1.928 13.792 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 22 0.007 12.926 -2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.986 11.706 -3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.357 10.288 -3.047 1.00 0.00 H new ATOM 0 HG LEU A 22 0.368 10.396 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.032 10.533 -4.684 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.122 9.660 -3.428 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.638 11.340 -3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.961 12.330 -5.980 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.519 13.210 -4.497 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.737 12.771 -5.679 1.00 0.00 H new ATOM 306 N CYS A 23 0.161 10.012 -1.104 1.00 0.00 N ATOM 307 CA CYS A 23 -0.561 9.176 -0.159 1.00 0.00 C ATOM 308 C CYS A 23 0.165 7.865 0.168 1.00 0.00 C ATOM 309 O CYS A 23 -0.486 6.870 0.481 1.00 0.00 O ATOM 310 CB CYS A 23 -1.943 8.870 -0.724 1.00 0.00 C ATOM 311 SG CYS A 23 -3.277 9.886 -0.014 1.00 0.00 S ATOM 0 H CYS A 23 0.844 9.519 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.634 9.732 0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.923 9.018 -1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.170 7.818 -0.550 1.00 0.00 H new ATOM 316 N TYR A 24 1.500 7.858 0.136 1.00 0.00 N ATOM 317 CA TYR A 24 2.250 6.641 0.469 1.00 0.00 C ATOM 318 C TYR A 24 1.794 5.465 -0.403 1.00 0.00 C ATOM 319 O TYR A 24 0.711 5.496 -0.982 1.00 0.00 O ATOM 320 CB TYR A 24 2.009 6.299 1.943 1.00 0.00 C ATOM 321 CG TYR A 24 3.233 6.327 2.827 1.00 0.00 C ATOM 322 CD1 TYR A 24 4.345 5.554 2.540 1.00 0.00 C ATOM 323 CD2 TYR A 24 3.258 7.115 3.971 1.00 0.00 C ATOM 324 CE1 TYR A 24 5.452 5.563 3.367 1.00 0.00 C ATOM 325 CE2 TYR A 24 4.358 7.128 4.805 1.00 0.00 C ATOM 326 CZ TYR A 24 5.453 6.350 4.499 1.00 0.00 C ATOM 327 OH TYR A 24 6.552 6.359 5.327 1.00 0.00 O ATOM 0 H TYR A 24 2.076 8.663 -0.112 1.00 0.00 H new ATOM 0 HA TYR A 24 3.310 6.818 0.286 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.276 6.999 2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.565 5.305 1.999 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.347 4.934 1.656 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.402 7.728 4.212 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.313 4.956 3.128 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.360 7.744 5.692 1.00 0.00 H new ATOM 0 HH TYR A 24 6.390 6.967 6.079 1.00 0.00 H new ATOM 337 N ARG A 25 2.614 4.424 -0.495 1.00 0.00 N ATOM 338 CA ARG A 25 2.254 3.258 -1.304 1.00 0.00 C ATOM 339 C ARG A 25 2.877 1.961 -0.774 1.00 0.00 C ATOM 340 O ARG A 25 3.679 1.323 -1.459 1.00 0.00 O ATOM 341 CB ARG A 25 2.685 3.478 -2.756 1.00 0.00 C ATOM 342 CG ARG A 25 1.666 3.001 -3.778 1.00 0.00 C ATOM 343 CD ARG A 25 2.310 2.764 -5.137 1.00 0.00 C ATOM 344 NE ARG A 25 1.847 3.722 -6.137 1.00 0.00 N ATOM 345 CZ ARG A 25 2.528 4.037 -7.238 1.00 0.00 C ATOM 346 NH1 ARG A 25 3.704 3.472 -7.486 1.00 0.00 N ATOM 347 NH2 ARG A 25 2.030 4.917 -8.096 1.00 0.00 N ATOM 0 H ARG A 25 3.519 4.360 -0.029 1.00 0.00 H new ATOM 0 HA ARG A 25 1.171 3.149 -1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.873 4.540 -2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.628 2.959 -2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.202 2.079 -3.428 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.872 3.741 -3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.394 2.835 -5.042 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.085 1.752 -5.473 1.00 0.00 H new ATOM 0 HE ARG A 25 0.948 4.178 -5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.091 2.792 -6.832 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.220 3.718 -8.331 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.126 5.352 -7.913 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.551 5.158 -8.939 1.00 0.00 H new ATOM 361 N LYS A 26 2.504 1.562 0.436 1.00 0.00 N ATOM 362 CA LYS A 26 3.037 0.335 1.034 1.00 0.00 C ATOM 363 C LYS A 26 2.906 -0.854 0.088 1.00 0.00 C ATOM 364 O LYS A 26 1.848 -1.088 -0.496 1.00 0.00 O ATOM 365 CB LYS A 26 2.321 0.030 2.352 1.00 0.00 C ATOM 366 CG LYS A 26 3.075 0.507 3.583 1.00 0.00 C ATOM 367 CD LYS A 26 2.929 2.008 3.777 1.00 0.00 C ATOM 368 CE LYS A 26 3.987 2.551 4.725 1.00 0.00 C ATOM 369 NZ LYS A 26 3.440 3.607 5.621 1.00 0.00 N ATOM 0 H LYS A 26 1.838 2.064 1.023 1.00 0.00 H new ATOM 0 HA LYS A 26 4.097 0.499 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.336 0.497 2.337 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.162 -1.046 2.428 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.701 -0.013 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.130 0.252 3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.010 2.510 2.813 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.937 2.231 4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.388 1.736 5.327 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.817 2.959 4.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.993 4.480 5.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.447 3.791 5.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.498 3.288 6.609 1.00 0.00 H new ATOM 383 N MET A 27 3.995 -1.608 -0.047 1.00 0.00 N ATOM 384 CA MET A 27 4.014 -2.783 -0.911 1.00 0.00 C ATOM 385 C MET A 27 5.042 -3.792 -0.411 1.00 0.00 C ATOM 386 O MET A 27 6.247 -3.550 -0.482 1.00 0.00 O ATOM 387 CB MET A 27 4.326 -2.385 -2.354 1.00 0.00 C ATOM 388 CG MET A 27 5.488 -1.416 -2.482 1.00 0.00 C ATOM 389 SD MET A 27 6.291 -1.506 -4.094 1.00 0.00 S ATOM 390 CE MET A 27 4.868 -1.507 -5.182 1.00 0.00 C ATOM 0 H MET A 27 4.876 -1.425 0.432 1.00 0.00 H new ATOM 0 HA MET A 27 3.027 -3.244 -0.884 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.549 -3.284 -2.929 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.438 -1.934 -2.797 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.129 -0.400 -2.315 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.220 -1.628 -1.703 1.00 0.00 H new ATOM 0 HE1 MET A 27 5.184 -1.257 -6.195 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.408 -2.495 -5.179 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.144 -0.769 -4.835 1.00 0.00 H new ATOM 400 N TRP A 28 4.559 -4.915 0.106 1.00 0.00 N ATOM 401 CA TRP A 28 5.438 -5.952 0.632 1.00 0.00 C ATOM 402 C TRP A 28 6.022 -6.814 -0.486 1.00 0.00 C ATOM 403 O TRP A 28 7.179 -6.644 -0.869 1.00 0.00 O ATOM 404 CB TRP A 28 4.681 -6.826 1.635 1.00 0.00 C ATOM 405 CG TRP A 28 5.513 -7.930 2.216 1.00 0.00 C ATOM 406 CD1 TRP A 28 6.775 -7.824 2.726 1.00 0.00 C ATOM 407 CD2 TRP A 28 5.139 -9.305 2.347 1.00 0.00 C ATOM 408 NE1 TRP A 28 7.210 -9.052 3.163 1.00 0.00 N ATOM 409 CE2 TRP A 28 6.223 -9.977 2.942 1.00 0.00 C ATOM 410 CE3 TRP A 28 3.992 -10.035 2.020 1.00 0.00 C ATOM 411 CZ2 TRP A 28 6.194 -11.342 3.216 1.00 0.00 C ATOM 412 CZ3 TRP A 28 3.964 -11.389 2.292 1.00 0.00 C ATOM 413 CH2 TRP A 28 5.059 -12.031 2.886 1.00 0.00 C ATOM 0 H TRP A 28 3.564 -5.131 0.172 1.00 0.00 H new ATOM 0 HA TRP A 28 6.268 -5.460 1.139 1.00 0.00 H new ATOM 0 HB2 TRP A 28 4.310 -6.197 2.444 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.810 -7.259 1.143 1.00 0.00 H new ATOM 0 HD1 TRP A 28 7.347 -6.910 2.778 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.119 -9.244 3.583 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.143 -9.549 1.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 7.037 -11.839 3.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 3.083 -11.963 2.043 1.00 0.00 H new ATOM 0 HH2 TRP A 28 5.006 -13.091 3.087 1.00 0.00 H new ATOM 424 N CYS A 29 5.222 -7.752 -0.992 1.00 0.00 N ATOM 425 CA CYS A 29 5.670 -8.655 -2.050 1.00 0.00 C ATOM 426 C CYS A 29 6.984 -9.335 -1.648 1.00 0.00 C ATOM 427 O CYS A 29 6.968 -10.396 -1.024 1.00 0.00 O ATOM 428 CB CYS A 29 5.818 -7.906 -3.380 1.00 0.00 C ATOM 429 SG CYS A 29 5.580 -8.950 -4.859 1.00 0.00 S ATOM 0 H CYS A 29 4.261 -7.906 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 29 4.915 -9.429 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.097 -7.089 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.810 -7.457 -3.422 1.00 0.00 H new ATOM 434 N ASP A 30 8.117 -8.713 -1.989 1.00 0.00 N ATOM 435 CA ASP A 30 9.436 -9.250 -1.649 1.00 0.00 C ATOM 436 C ASP A 30 9.531 -10.748 -1.931 1.00 0.00 C ATOM 437 O ASP A 30 8.589 -11.358 -2.436 1.00 0.00 O ATOM 438 CB ASP A 30 9.751 -8.978 -0.177 1.00 0.00 C ATOM 439 CG ASP A 30 9.848 -7.496 0.128 1.00 0.00 C ATOM 440 OD1 ASP A 30 10.152 -6.718 -0.800 1.00 0.00 O ATOM 441 OD2 ASP A 30 9.620 -7.114 1.295 1.00 0.00 O ATOM 0 H ASP A 30 8.145 -7.832 -2.503 1.00 0.00 H new ATOM 0 HA ASP A 30 10.168 -8.745 -2.280 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.976 -9.425 0.446 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.691 -9.463 0.086 1.00 0.00 H new ATOM 446 N ALA A 31 10.681 -11.335 -1.599 1.00 0.00 N ATOM 447 CA ALA A 31 10.908 -12.764 -1.808 1.00 0.00 C ATOM 448 C ALA A 31 10.309 -13.237 -3.137 1.00 0.00 C ATOM 449 O ALA A 31 10.297 -12.491 -4.116 1.00 0.00 O ATOM 450 CB ALA A 31 10.333 -13.551 -0.638 1.00 0.00 C ATOM 0 H ALA A 31 11.471 -10.841 -1.183 1.00 0.00 H new ATOM 0 HA ALA A 31 11.982 -12.941 -1.859 1.00 0.00 H new ATOM 0 HB1 ALA A 31 10.504 -14.616 -0.797 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.821 -13.239 0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 31 9.262 -13.362 -0.564 1.00 0.00 H new ATOM 456 N PHE A 32 9.810 -14.471 -3.169 1.00 0.00 N ATOM 457 CA PHE A 32 9.211 -15.019 -4.379 1.00 0.00 C ATOM 458 C PHE A 32 7.703 -14.773 -4.400 1.00 0.00 C ATOM 459 O PHE A 32 6.921 -15.668 -4.724 1.00 0.00 O ATOM 460 CB PHE A 32 9.502 -16.520 -4.478 1.00 0.00 C ATOM 461 CG PHE A 32 10.198 -16.912 -5.750 1.00 0.00 C ATOM 462 CD1 PHE A 32 9.599 -16.691 -6.979 1.00 0.00 C ATOM 463 CD2 PHE A 32 11.450 -17.504 -5.714 1.00 0.00 C ATOM 464 CE1 PHE A 32 10.238 -17.053 -8.151 1.00 0.00 C ATOM 465 CE2 PHE A 32 12.094 -17.868 -6.882 1.00 0.00 C ATOM 466 CZ PHE A 32 11.486 -17.642 -8.102 1.00 0.00 C ATOM 0 H PHE A 32 9.810 -15.107 -2.372 1.00 0.00 H new ATOM 0 HA PHE A 32 9.652 -14.513 -5.238 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.117 -16.820 -3.629 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.564 -17.070 -4.402 1.00 0.00 H new ATOM 0 HD1 PHE A 32 8.623 -16.231 -7.023 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.928 -17.683 -4.763 1.00 0.00 H new ATOM 0 HE1 PHE A 32 9.761 -16.875 -9.104 1.00 0.00 H new ATOM 0 HE2 PHE A 32 13.070 -18.328 -6.841 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.986 -17.926 -9.016 1.00 0.00 H new ATOM 476 N CYS A 33 7.297 -13.553 -4.052 1.00 0.00 N ATOM 477 CA CYS A 33 5.881 -13.197 -4.035 1.00 0.00 C ATOM 478 C CYS A 33 5.239 -13.464 -5.393 1.00 0.00 C ATOM 479 O CYS A 33 5.713 -12.981 -6.421 1.00 0.00 O ATOM 480 CB CYS A 33 5.699 -11.728 -3.641 1.00 0.00 C ATOM 481 SG CYS A 33 6.772 -10.563 -4.544 1.00 0.00 S ATOM 0 H CYS A 33 7.926 -12.798 -3.779 1.00 0.00 H new ATOM 0 HA CYS A 33 5.385 -13.820 -3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.659 -11.447 -3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.891 -11.625 -2.573 1.00 0.00 H new ATOM 486 N SER A 34 4.160 -14.243 -5.387 1.00 0.00 N ATOM 487 CA SER A 34 3.449 -14.587 -6.616 1.00 0.00 C ATOM 488 C SER A 34 3.178 -13.352 -7.470 1.00 0.00 C ATOM 489 O SER A 34 3.515 -13.317 -8.654 1.00 0.00 O ATOM 490 CB SER A 34 2.131 -15.290 -6.285 1.00 0.00 C ATOM 491 OG SER A 34 2.319 -16.687 -6.140 1.00 0.00 O ATOM 0 H SER A 34 3.758 -14.649 -4.542 1.00 0.00 H new ATOM 0 HA SER A 34 4.085 -15.261 -7.189 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.717 -14.878 -5.364 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.405 -15.098 -7.075 1.00 0.00 H new ATOM 0 HG SER A 34 1.462 -17.112 -5.927 1.00 0.00 H new ATOM 497 N SER A 35 2.568 -12.339 -6.863 1.00 0.00 N ATOM 498 CA SER A 35 2.256 -11.105 -7.574 1.00 0.00 C ATOM 499 C SER A 35 2.559 -9.884 -6.711 1.00 0.00 C ATOM 500 O SER A 35 2.780 -10.001 -5.506 1.00 0.00 O ATOM 501 CB SER A 35 0.785 -11.095 -7.996 1.00 0.00 C ATOM 502 OG SER A 35 0.626 -11.621 -9.303 1.00 0.00 O ATOM 0 H SER A 35 2.281 -12.348 -5.884 1.00 0.00 H new ATOM 0 HA SER A 35 2.884 -11.060 -8.464 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.197 -11.682 -7.290 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.400 -10.076 -7.961 1.00 0.00 H new ATOM 0 HG SER A 35 -0.323 -11.605 -9.549 1.00 0.00 H new ATOM 508 N ARG A 36 2.570 -8.715 -7.340 1.00 0.00 N ATOM 509 CA ARG A 36 2.847 -7.469 -6.638 1.00 0.00 C ATOM 510 C ARG A 36 1.563 -6.855 -6.093 1.00 0.00 C ATOM 511 O ARG A 36 0.736 -6.349 -6.852 1.00 0.00 O ATOM 512 CB ARG A 36 3.542 -6.483 -7.577 1.00 0.00 C ATOM 513 CG ARG A 36 4.721 -7.085 -8.323 1.00 0.00 C ATOM 514 CD ARG A 36 4.671 -6.759 -9.808 1.00 0.00 C ATOM 515 NE ARG A 36 3.470 -7.292 -10.447 1.00 0.00 N ATOM 516 CZ ARG A 36 3.333 -8.563 -10.825 1.00 0.00 C ATOM 517 NH1 ARG A 36 4.321 -9.429 -10.631 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.209 -8.967 -11.397 1.00 0.00 N ATOM 0 H ARG A 36 2.390 -8.604 -8.338 1.00 0.00 H new ATOM 0 HA ARG A 36 3.505 -7.688 -5.797 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.817 -6.110 -8.300 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.887 -5.625 -7.000 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.651 -6.708 -7.899 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.724 -8.167 -8.187 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.704 -5.678 -9.943 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.554 -7.168 -10.299 1.00 0.00 H new ATOM 0 HE ARG A 36 2.691 -6.655 -10.614 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.189 -9.123 -10.191 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.212 -10.401 -10.922 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.448 -8.306 -11.549 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.105 -9.940 -11.686 1.00 0.00 H new ATOM 532 N GLY A 37 1.404 -6.901 -4.775 1.00 0.00 N ATOM 533 CA GLY A 37 0.215 -6.343 -4.159 1.00 0.00 C ATOM 534 C GLY A 37 0.014 -6.828 -2.737 1.00 0.00 C ATOM 535 O GLY A 37 0.939 -7.352 -2.117 1.00 0.00 O ATOM 0 H GLY A 37 2.074 -7.313 -4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.285 -5.255 -4.162 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.658 -6.608 -4.756 1.00 0.00 H new ATOM 539 N LYS A 38 -1.197 -6.649 -2.219 1.00 0.00 N ATOM 540 CA LYS A 38 -1.518 -7.067 -0.862 1.00 0.00 C ATOM 541 C LYS A 38 -0.570 -6.417 0.141 1.00 0.00 C ATOM 542 O LYS A 38 0.428 -5.808 -0.242 1.00 0.00 O ATOM 543 CB LYS A 38 -1.467 -8.593 -0.753 1.00 0.00 C ATOM 544 CG LYS A 38 -2.831 -9.230 -0.539 1.00 0.00 C ATOM 545 CD LYS A 38 -3.820 -8.813 -1.617 1.00 0.00 C ATOM 546 CE LYS A 38 -5.255 -8.911 -1.123 1.00 0.00 C ATOM 547 NZ LYS A 38 -5.917 -10.164 -1.579 1.00 0.00 N ATOM 0 H LYS A 38 -1.972 -6.216 -2.721 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.530 -6.739 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.023 -9.000 -1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.812 -8.869 0.073 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.730 -10.315 -0.537 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.217 -8.944 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.610 -7.790 -1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.692 -9.446 -2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.267 -8.870 -0.034 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.821 -8.051 -1.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.811 -10.292 -1.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.112 -10.102 -2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.291 -10.974 -1.395 1.00 0.00 H new ATOM 627 N GLY A 43 -0.751 6.137 3.212 1.00 0.00 N ATOM 628 CA GLY A 43 -0.988 7.129 4.253 1.00 0.00 C ATOM 629 C GLY A 43 -0.158 8.398 4.112 1.00 0.00 C ATOM 630 O GLY A 43 0.260 8.979 5.112 1.00 0.00 O ATOM 0 HA2 GLY A 43 -2.044 7.398 4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.778 6.678 5.223 1.00 0.00 H new ATOM 634 N CYS A 44 0.066 8.842 2.879 1.00 0.00 N ATOM 635 CA CYS A 44 0.834 10.061 2.629 1.00 0.00 C ATOM 636 C CYS A 44 2.240 9.967 3.208 1.00 0.00 C ATOM 637 O CYS A 44 2.418 9.898 4.424 1.00 0.00 O ATOM 638 CB CYS A 44 0.111 11.270 3.224 1.00 0.00 C ATOM 639 SG CYS A 44 -1.499 11.630 2.449 1.00 0.00 S ATOM 0 H CYS A 44 -0.273 8.377 2.036 1.00 0.00 H new ATOM 0 HA CYS A 44 0.920 10.181 1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.041 11.101 4.290 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.752 12.146 3.129 1.00 0.00 H new ATOM 0 HG CYS A 44 -1.314 12.005 1.218 1.00 0.00 H new ATOM 644 N ALA A 45 3.239 9.978 2.332 1.00 0.00 N ATOM 645 CA ALA A 45 4.628 9.901 2.772 1.00 0.00 C ATOM 646 C ALA A 45 5.170 11.286 3.114 1.00 0.00 C ATOM 647 O ALA A 45 4.533 12.300 2.833 1.00 0.00 O ATOM 648 CB ALA A 45 5.489 9.240 1.706 1.00 0.00 C ATOM 0 H ALA A 45 3.115 10.039 1.321 1.00 0.00 H new ATOM 0 HA ALA A 45 4.664 9.291 3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.522 9.191 2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.122 8.232 1.516 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.441 9.823 0.786 1.00 0.00 H new ATOM 654 N ALA A 46 6.349 11.319 3.726 1.00 0.00 N ATOM 655 CA ALA A 46 6.979 12.579 4.107 1.00 0.00 C ATOM 656 C ALA A 46 8.210 12.849 3.252 1.00 0.00 C ATOM 657 O ALA A 46 8.466 13.983 2.849 1.00 0.00 O ATOM 658 CB ALA A 46 7.350 12.558 5.582 1.00 0.00 C ATOM 0 H ALA A 46 6.888 10.488 3.969 1.00 0.00 H new ATOM 0 HA ALA A 46 6.265 13.385 3.938 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.819 13.504 5.853 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.451 12.414 6.181 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.046 11.741 5.770 1.00 0.00 H new ATOM 664 N THR A 47 8.965 11.792 2.974 1.00 0.00 N ATOM 665 CA THR A 47 10.169 11.900 2.162 1.00 0.00 C ATOM 666 C THR A 47 10.257 10.722 1.194 1.00 0.00 C ATOM 667 O THR A 47 9.549 9.727 1.357 1.00 0.00 O ATOM 668 CB THR A 47 11.406 11.963 3.064 1.00 0.00 C ATOM 669 OG1 THR A 47 12.554 12.335 2.322 1.00 0.00 O ATOM 670 CG2 THR A 47 11.710 10.659 3.772 1.00 0.00 C ATOM 0 H THR A 47 8.762 10.847 3.301 1.00 0.00 H new ATOM 0 HA THR A 47 10.125 12.819 1.577 1.00 0.00 H new ATOM 0 HB THR A 47 11.167 12.712 3.819 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.331 12.371 2.918 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.598 10.780 4.392 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.864 10.380 4.401 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.887 9.877 3.034 1.00 0.00 H new ATOM 678 N CYS A 48 11.109 10.834 0.178 1.00 0.00 N ATOM 679 CA CYS A 48 11.245 9.766 -0.808 1.00 0.00 C ATOM 680 C CYS A 48 12.706 9.407 -1.095 1.00 0.00 C ATOM 681 O CYS A 48 13.082 9.200 -2.248 1.00 0.00 O ATOM 682 CB CYS A 48 10.539 10.172 -2.106 1.00 0.00 C ATOM 683 SG CYS A 48 8.900 9.412 -2.327 1.00 0.00 S ATOM 0 H CYS A 48 11.709 11.643 0.017 1.00 0.00 H new ATOM 0 HA CYS A 48 10.777 8.875 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.431 11.256 -2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.171 9.900 -2.951 1.00 0.00 H new ATOM 688 N PRO A 49 13.546 9.282 -0.053 1.00 0.00 N ATOM 689 CA PRO A 49 14.940 8.899 -0.214 1.00 0.00 C ATOM 690 C PRO A 49 15.094 7.384 -0.110 1.00 0.00 C ATOM 691 O PRO A 49 16.183 6.869 0.145 1.00 0.00 O ATOM 692 CB PRO A 49 15.594 9.585 0.978 1.00 0.00 C ATOM 693 CG PRO A 49 14.562 9.509 2.057 1.00 0.00 C ATOM 694 CD PRO A 49 13.212 9.458 1.372 1.00 0.00 C ATOM 0 HA PRO A 49 15.368 9.178 -1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 49 16.515 9.081 1.272 1.00 0.00 H new ATOM 0 HB3 PRO A 49 15.855 10.618 0.749 1.00 0.00 H new ATOM 0 HG2 PRO A 49 14.715 8.625 2.676 1.00 0.00 H new ATOM 0 HG3 PRO A 49 14.628 10.375 2.716 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.605 8.633 1.745 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.644 10.373 1.539 1.00 0.00 H new ATOM 702 N SER A 50 13.973 6.685 -0.282 1.00 0.00 N ATOM 703 CA SER A 50 13.931 5.237 -0.183 1.00 0.00 C ATOM 704 C SER A 50 13.804 4.583 -1.568 1.00 0.00 C ATOM 705 O SER A 50 14.727 4.660 -2.373 1.00 0.00 O ATOM 706 CB SER A 50 12.760 4.849 0.725 1.00 0.00 C ATOM 707 OG SER A 50 12.823 3.483 1.097 1.00 0.00 O ATOM 0 H SER A 50 13.071 7.112 -0.494 1.00 0.00 H new ATOM 0 HA SER A 50 14.865 4.874 0.247 1.00 0.00 H new ATOM 0 HB2 SER A 50 12.770 5.472 1.620 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.819 5.044 0.211 1.00 0.00 H new ATOM 0 HG SER A 50 11.938 3.184 1.394 1.00 0.00 H new ATOM 713 N LYS A 51 12.664 3.941 -1.837 1.00 0.00 N ATOM 714 CA LYS A 51 12.422 3.276 -3.115 1.00 0.00 C ATOM 715 C LYS A 51 13.557 2.318 -3.477 1.00 0.00 C ATOM 716 O LYS A 51 13.771 2.018 -4.652 1.00 0.00 O ATOM 717 CB LYS A 51 12.208 4.306 -4.232 1.00 0.00 C ATOM 718 CG LYS A 51 13.475 5.018 -4.685 1.00 0.00 C ATOM 719 CD LYS A 51 13.307 5.622 -6.069 1.00 0.00 C ATOM 720 CE LYS A 51 12.441 6.873 -6.033 1.00 0.00 C ATOM 721 NZ LYS A 51 13.164 8.063 -6.559 1.00 0.00 N ATOM 0 H LYS A 51 11.889 3.869 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 51 11.513 2.685 -3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.761 3.805 -5.091 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.490 5.051 -3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.728 5.803 -3.972 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.307 4.314 -4.692 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.286 5.868 -6.480 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.857 4.886 -6.736 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.539 6.707 -6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 51 12.123 7.065 -5.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 12.540 8.894 -6.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 14.012 8.237 -5.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 13.446 7.890 -7.545 1.00 0.00 H new ATOM 735 N LYS A 52 14.272 1.833 -2.464 1.00 0.00 N ATOM 736 CA LYS A 52 15.375 0.901 -2.687 1.00 0.00 C ATOM 737 C LYS A 52 15.460 -0.160 -1.584 1.00 0.00 C ATOM 738 O LYS A 52 15.466 -1.355 -1.877 1.00 0.00 O ATOM 739 CB LYS A 52 16.706 1.652 -2.802 1.00 0.00 C ATOM 740 CG LYS A 52 16.774 2.587 -3.998 1.00 0.00 C ATOM 741 CD LYS A 52 16.980 4.033 -3.573 1.00 0.00 C ATOM 742 CE LYS A 52 18.352 4.546 -3.984 1.00 0.00 C ATOM 743 NZ LYS A 52 19.384 4.263 -2.949 1.00 0.00 N ATOM 0 H LYS A 52 14.108 2.069 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 52 15.176 0.387 -3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 52 16.869 2.228 -1.891 1.00 0.00 H new ATOM 0 HB3 LYS A 52 17.518 0.928 -2.871 1.00 0.00 H new ATOM 0 HG2 LYS A 52 17.590 2.281 -4.653 1.00 0.00 H new ATOM 0 HG3 LYS A 52 15.853 2.506 -4.576 1.00 0.00 H new ATOM 0 HD2 LYS A 52 16.208 4.658 -4.021 1.00 0.00 H new ATOM 0 HD3 LYS A 52 16.869 4.115 -2.492 1.00 0.00 H new ATOM 0 HE2 LYS A 52 18.646 4.082 -4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 52 18.300 5.620 -4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 20.304 4.628 -3.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 19.117 4.726 -2.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 19.452 3.236 -2.799 1.00 0.00 H new ATOM 757 N PRO A 53 15.532 0.248 -0.299 1.00 0.00 N ATOM 758 CA PRO A 53 15.624 -0.698 0.819 1.00 0.00 C ATOM 759 C PRO A 53 14.335 -1.485 1.027 1.00 0.00 C ATOM 760 O PRO A 53 13.248 -1.021 0.682 1.00 0.00 O ATOM 761 CB PRO A 53 15.904 0.194 2.040 1.00 0.00 C ATOM 762 CG PRO A 53 16.266 1.531 1.483 1.00 0.00 C ATOM 763 CD PRO A 53 15.541 1.639 0.175 1.00 0.00 C ATOM 0 HA PRO A 53 16.394 -1.449 0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.028 0.262 2.685 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.715 -0.212 2.645 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.969 2.331 2.162 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.343 1.617 1.341 1.00 0.00 H new ATOM 0 HD2 PRO A 53 14.532 2.031 0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.056 2.302 -0.521 1.00 0.00 H new ATOM 771 N TYR A 54 14.466 -2.679 1.597 1.00 0.00 N ATOM 772 CA TYR A 54 13.306 -3.539 1.860 1.00 0.00 C ATOM 773 C TYR A 54 12.544 -3.048 3.087 1.00 0.00 C ATOM 774 O TYR A 54 12.636 -3.636 4.165 1.00 0.00 O ATOM 775 CB TYR A 54 13.765 -4.985 2.069 1.00 0.00 C ATOM 776 CG TYR A 54 15.249 -5.068 2.287 1.00 0.00 C ATOM 777 CD1 TYR A 54 15.793 -4.825 3.537 1.00 0.00 C ATOM 778 CD2 TYR A 54 16.105 -5.323 1.230 1.00 0.00 C ATOM 779 CE1 TYR A 54 17.155 -4.838 3.730 1.00 0.00 C ATOM 780 CE2 TYR A 54 17.468 -5.348 1.413 1.00 0.00 C ATOM 781 CZ TYR A 54 17.994 -5.102 2.667 1.00 0.00 C ATOM 782 OH TYR A 54 19.357 -5.119 2.855 1.00 0.00 O ATOM 0 H TYR A 54 15.359 -3.077 1.887 1.00 0.00 H new ATOM 0 HA TYR A 54 12.639 -3.498 0.999 1.00 0.00 H new ATOM 0 HB2 TYR A 54 13.246 -5.412 2.927 1.00 0.00 H new ATOM 0 HB3 TYR A 54 13.490 -5.584 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 54 15.139 -4.622 4.372 1.00 0.00 H new ATOM 0 HD2 TYR A 54 15.697 -5.505 0.247 1.00 0.00 H new ATOM 0 HE1 TYR A 54 17.566 -4.642 4.709 1.00 0.00 H new ATOM 0 HE2 TYR A 54 18.124 -5.559 0.581 1.00 0.00 H new ATOM 0 HH TYR A 54 19.802 -5.322 2.006 1.00 0.00 H new ATOM 838 N THR A 58 7.485 4.172 1.196 1.00 0.00 N ATOM 839 CA THR A 58 8.078 5.477 1.461 1.00 0.00 C ATOM 840 C THR A 58 7.963 6.382 0.245 1.00 0.00 C ATOM 841 O THR A 58 8.815 7.240 0.025 1.00 0.00 O ATOM 842 CB THR A 58 9.541 5.348 1.890 1.00 0.00 C ATOM 843 OG1 THR A 58 9.774 4.110 2.543 1.00 0.00 O ATOM 844 CG2 THR A 58 9.973 6.449 2.829 1.00 0.00 C ATOM 0 HA THR A 58 7.522 5.928 2.283 1.00 0.00 H new ATOM 0 HB THR A 58 10.122 5.416 0.970 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.165 3.431 2.184 1.00 0.00 H new ATOM 0 HG21 THR A 58 11.019 6.306 3.100 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.854 7.414 2.337 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.358 6.422 3.729 1.00 0.00 H new ATOM 852 N CYS A 59 6.896 6.194 -0.537 1.00 0.00 N ATOM 853 CA CYS A 59 6.678 7.008 -1.728 1.00 0.00 C ATOM 854 C CYS A 59 5.276 6.840 -2.312 1.00 0.00 C ATOM 855 O CYS A 59 4.600 5.835 -2.094 1.00 0.00 O ATOM 856 CB CYS A 59 7.705 6.657 -2.814 1.00 0.00 C ATOM 857 SG CYS A 59 9.333 7.456 -2.636 1.00 0.00 S ATOM 0 H CYS A 59 6.177 5.491 -0.366 1.00 0.00 H new ATOM 0 HA CYS A 59 6.793 8.045 -1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.848 5.576 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.290 6.929 -3.785 1.00 0.00 H new ATOM 862 N CYS A 60 4.881 7.850 -3.085 1.00 0.00 N ATOM 863 CA CYS A 60 3.594 7.894 -3.771 1.00 0.00 C ATOM 864 C CYS A 60 3.389 9.284 -4.361 1.00 0.00 C ATOM 865 O CYS A 60 3.559 10.286 -3.667 1.00 0.00 O ATOM 866 CB CYS A 60 2.426 7.536 -2.841 1.00 0.00 C ATOM 867 SG CYS A 60 1.211 6.417 -3.616 1.00 0.00 S ATOM 0 H CYS A 60 5.457 8.674 -3.254 1.00 0.00 H new ATOM 0 HA CYS A 60 3.609 7.147 -4.564 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.818 7.067 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.922 8.452 -2.531 1.00 0.00 H new ATOM 872 N SER A 61 3.046 9.346 -5.645 1.00 0.00 N ATOM 873 CA SER A 61 2.841 10.627 -6.314 1.00 0.00 C ATOM 874 C SER A 61 2.379 10.433 -7.755 1.00 0.00 C ATOM 875 O SER A 61 2.390 9.319 -8.278 1.00 0.00 O ATOM 876 CB SER A 61 4.133 11.447 -6.293 1.00 0.00 C ATOM 877 OG SER A 61 5.013 11.041 -7.327 1.00 0.00 O ATOM 0 H SER A 61 2.905 8.529 -6.240 1.00 0.00 H new ATOM 0 HA SER A 61 2.061 11.163 -5.774 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.897 12.505 -6.407 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.625 11.332 -5.327 1.00 0.00 H new ATOM 0 HG SER A 61 5.830 11.581 -7.292 1.00 0.00 H new ATOM 883 N THR A 62 1.977 11.533 -8.390 1.00 0.00 N ATOM 884 CA THR A 62 1.512 11.503 -9.773 1.00 0.00 C ATOM 885 C THR A 62 0.482 10.397 -9.992 1.00 0.00 C ATOM 886 O THR A 62 0.470 9.743 -11.035 1.00 0.00 O ATOM 887 CB THR A 62 2.693 11.316 -10.727 1.00 0.00 C ATOM 888 OG1 THR A 62 3.706 10.525 -10.127 1.00 0.00 O ATOM 889 CG2 THR A 62 3.325 12.623 -11.157 1.00 0.00 C ATOM 0 H THR A 62 1.965 12.460 -7.965 1.00 0.00 H new ATOM 0 HA THR A 62 1.031 12.458 -9.982 1.00 0.00 H new ATOM 0 HB THR A 62 2.279 10.823 -11.606 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.299 9.747 -9.692 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.156 12.420 -11.832 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.582 13.235 -11.669 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.692 13.156 -10.280 1.00 0.00 H new ATOM 897 N ASP A 63 -0.383 10.196 -9.003 1.00 0.00 N ATOM 898 CA ASP A 63 -1.419 9.173 -9.089 1.00 0.00 C ATOM 899 C ASP A 63 -2.253 9.140 -7.814 1.00 0.00 C ATOM 900 O ASP A 63 -2.079 9.973 -6.924 1.00 0.00 O ATOM 901 CB ASP A 63 -0.792 7.799 -9.344 1.00 0.00 C ATOM 902 CG ASP A 63 -1.367 7.122 -10.572 1.00 0.00 C ATOM 903 OD1 ASP A 63 -1.246 7.692 -11.676 1.00 0.00 O ATOM 904 OD2 ASP A 63 -1.939 6.020 -10.431 1.00 0.00 O ATOM 0 H ASP A 63 -0.387 10.728 -8.133 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.074 9.422 -9.924 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.285 7.911 -9.465 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.951 7.163 -8.473 1.00 0.00 H new ATOM 909 N LYS A 64 -3.160 8.172 -7.730 1.00 0.00 N ATOM 910 CA LYS A 64 -4.020 8.034 -6.561 1.00 0.00 C ATOM 911 C LYS A 64 -3.531 6.915 -5.644 1.00 0.00 C ATOM 912 O LYS A 64 -4.276 6.429 -4.794 1.00 0.00 O ATOM 913 CB LYS A 64 -5.466 7.765 -6.985 1.00 0.00 C ATOM 914 CG LYS A 64 -5.880 8.491 -8.257 1.00 0.00 C ATOM 915 CD LYS A 64 -6.131 9.968 -8.003 1.00 0.00 C ATOM 916 CE LYS A 64 -7.294 10.484 -8.835 1.00 0.00 C ATOM 917 NZ LYS A 64 -6.888 10.779 -10.237 1.00 0.00 N ATOM 0 H LYS A 64 -3.318 7.473 -8.456 1.00 0.00 H new ATOM 0 HA LYS A 64 -3.980 8.973 -6.009 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.598 6.693 -7.131 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.133 8.061 -6.175 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.101 8.378 -9.011 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.783 8.032 -8.661 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.340 10.126 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.232 10.537 -8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -8.095 9.744 -8.837 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -7.696 11.387 -8.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.710 11.128 -10.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.142 11.503 -10.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.528 9.912 -10.684 1.00 0.00 H new ATOM 931 N CYS A 65 -2.273 6.519 -5.821 1.00 0.00 N ATOM 932 CA CYS A 65 -1.661 5.464 -5.010 1.00 0.00 C ATOM 933 C CYS A 65 -2.273 4.085 -5.288 1.00 0.00 C ATOM 934 O CYS A 65 -1.540 3.121 -5.508 1.00 0.00 O ATOM 935 CB CYS A 65 -1.762 5.805 -3.520 1.00 0.00 C ATOM 936 SG CYS A 65 -0.593 7.096 -2.976 1.00 0.00 S ATOM 0 H CYS A 65 -1.651 6.916 -6.525 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.610 5.412 -5.293 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.778 6.133 -3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -1.586 4.901 -2.938 1.00 0.00 H new ATOM 941 N ASN A 66 -3.609 3.988 -5.269 1.00 0.00 N ATOM 942 CA ASN A 66 -4.306 2.718 -5.515 1.00 0.00 C ATOM 943 C ASN A 66 -3.551 1.825 -6.504 1.00 0.00 C ATOM 944 O ASN A 66 -3.657 2.002 -7.717 1.00 0.00 O ATOM 945 CB ASN A 66 -5.712 2.992 -6.052 1.00 0.00 C ATOM 946 CG ASN A 66 -5.721 4.052 -7.137 1.00 0.00 C ATOM 947 OD1 ASN A 66 -6.827 4.777 -7.243 1.00 0.00 O flip ATOM 948 ND2 ASN A 66 -4.746 4.218 -7.870 1.00 0.00 N flip ATOM 0 H ASN A 66 -4.230 4.776 -5.085 1.00 0.00 H new ATOM 0 HA ASN A 66 -4.361 2.190 -4.563 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -6.133 2.068 -6.448 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -6.355 3.310 -5.232 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -3.915 3.637 -7.753 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -4.769 4.936 -8.594 1.00 0.00 H new ATOM 955 N PRO A 67 -2.777 0.847 -5.996 1.00 0.00 N ATOM 956 CA PRO A 67 -2.010 -0.069 -6.836 1.00 0.00 C ATOM 957 C PRO A 67 -2.855 -1.251 -7.334 1.00 0.00 C ATOM 958 O PRO A 67 -3.641 -1.097 -8.270 1.00 0.00 O ATOM 959 CB PRO A 67 -0.895 -0.520 -5.894 1.00 0.00 C ATOM 960 CG PRO A 67 -1.523 -0.515 -4.541 1.00 0.00 C ATOM 961 CD PRO A 67 -2.586 0.559 -4.560 1.00 0.00 C ATOM 0 HA PRO A 67 -1.645 0.394 -7.753 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -0.530 -1.512 -6.158 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -0.041 0.156 -5.938 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -1.959 -1.488 -4.313 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.780 -0.311 -3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.510 0.214 -4.096 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.267 1.447 -4.014 1.00 0.00 H new ATOM 969 N HIS A 68 -2.704 -2.426 -6.712 1.00 0.00 N ATOM 970 CA HIS A 68 -3.465 -3.610 -7.109 1.00 0.00 C ATOM 971 C HIS A 68 -3.019 -4.838 -6.311 1.00 0.00 C ATOM 972 O HIS A 68 -1.823 -5.104 -6.190 1.00 0.00 O ATOM 973 CB HIS A 68 -3.297 -3.883 -8.607 1.00 0.00 C ATOM 974 CG HIS A 68 -4.571 -4.271 -9.290 1.00 0.00 C ATOM 975 ND1 HIS A 68 -5.053 -5.563 -9.305 1.00 0.00 N ATOM 976 CD2 HIS A 68 -5.470 -3.529 -9.983 1.00 0.00 C ATOM 977 CE1 HIS A 68 -6.190 -5.600 -9.978 1.00 0.00 C ATOM 978 NE2 HIS A 68 -6.465 -4.380 -10.398 1.00 0.00 N ATOM 0 H HIS A 68 -2.063 -2.579 -5.934 1.00 0.00 H new ATOM 0 HA HIS A 68 -4.516 -3.415 -6.898 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -2.893 -2.992 -9.088 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -2.564 -4.678 -8.743 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.414 -2.467 -10.173 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.792 -6.479 -10.154 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -7.284 -4.112 -10.943 1.00 0.00 H new ATOM 987 N PRO A 69 -3.974 -5.609 -5.755 1.00 0.00 N ATOM 988 CA PRO A 69 -3.661 -6.811 -4.971 1.00 0.00 C ATOM 989 C PRO A 69 -2.895 -7.851 -5.782 1.00 0.00 C ATOM 990 O PRO A 69 -2.989 -7.886 -7.009 1.00 0.00 O ATOM 991 CB PRO A 69 -5.037 -7.360 -4.575 1.00 0.00 C ATOM 992 CG PRO A 69 -5.969 -6.207 -4.716 1.00 0.00 C ATOM 993 CD PRO A 69 -5.426 -5.376 -5.841 1.00 0.00 C ATOM 0 HA PRO A 69 -3.020 -6.578 -4.121 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -5.332 -8.187 -5.221 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -5.031 -7.740 -3.553 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -6.981 -6.547 -4.935 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.019 -5.630 -3.793 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.828 -5.689 -6.804 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.673 -4.321 -5.720 1.00 0.00 H new ATOM 1001 N LYS A 70 -2.140 -8.703 -5.091 1.00 0.00 N ATOM 1002 CA LYS A 70 -1.369 -9.746 -5.758 1.00 0.00 C ATOM 1003 C LYS A 70 -2.117 -11.072 -5.729 1.00 0.00 C ATOM 1004 O LYS A 70 -2.036 -11.861 -6.671 1.00 0.00 O ATOM 1005 CB LYS A 70 0.009 -9.905 -5.109 1.00 0.00 C ATOM 1006 CG LYS A 70 -0.039 -10.169 -3.611 1.00 0.00 C ATOM 1007 CD LYS A 70 0.924 -11.277 -3.206 1.00 0.00 C ATOM 1008 CE LYS A 70 0.193 -12.458 -2.588 1.00 0.00 C ATOM 1009 NZ LYS A 70 0.294 -12.460 -1.102 1.00 0.00 N ATOM 0 H LYS A 70 -2.047 -8.691 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 70 -1.230 -9.446 -6.797 1.00 0.00 H new ATOM 0 HB2 LYS A 70 0.536 -10.726 -5.595 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.591 -9.001 -5.290 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.210 -9.255 -3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.053 -10.444 -3.322 1.00 0.00 H new ATOM 0 HD2 LYS A 70 1.482 -11.612 -4.080 1.00 0.00 H new ATOM 0 HD3 LYS A 70 1.651 -10.886 -2.494 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -0.857 -12.428 -2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 70 0.607 -13.387 -2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -0.218 -13.281 -0.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 1.294 -12.514 -0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -0.124 -11.586 -0.724 1.00 0.00 H new ATOM 1023 N GLN A 71 -2.852 -11.314 -4.646 1.00 0.00 N ATOM 1024 CA GLN A 71 -3.619 -12.548 -4.505 1.00 0.00 C ATOM 1025 C GLN A 71 -4.496 -12.783 -5.734 1.00 0.00 C ATOM 1026 O GLN A 71 -4.331 -13.772 -6.449 1.00 0.00 O ATOM 1027 CB GLN A 71 -4.488 -12.494 -3.247 1.00 0.00 C ATOM 1028 CG GLN A 71 -5.305 -13.755 -3.016 1.00 0.00 C ATOM 1029 CD GLN A 71 -4.660 -14.692 -2.014 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -4.146 -15.750 -2.378 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -4.685 -14.309 -0.742 1.00 0.00 N ATOM 0 H GLN A 71 -2.932 -10.674 -3.856 1.00 0.00 H new ATOM 0 HA GLN A 71 -2.916 -13.376 -4.415 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -3.849 -12.322 -2.381 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -5.164 -11.642 -3.319 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -6.299 -13.480 -2.663 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -5.436 -14.277 -3.964 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -5.122 -13.424 -0.484 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -4.268 -14.900 -0.023 1.00 0.00 H new ATOM 1301 N CYS B 192 -8.123 -4.335 0.257 1.00 0.00 N ATOM 1302 CA CYS B 192 -8.720 -4.272 -1.077 1.00 0.00 C ATOM 1303 C CYS B 192 -10.215 -4.359 -1.016 1.00 0.00 C ATOM 1304 O CYS B 192 -10.799 -4.718 0.005 1.00 0.00 O ATOM 1305 CB CYS B 192 -8.223 -5.441 -1.956 1.00 0.00 C ATOM 1306 SG CYS B 192 -9.463 -6.234 -3.089 1.00 0.00 S ATOM 0 HA CYS B 192 -8.421 -3.315 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -7.393 -5.079 -2.563 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -7.824 -6.213 -1.298 1.00 0.00 H new ATOM 1311 N CYS B 193 -10.801 -4.150 -2.174 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.221 -4.324 -2.347 1.00 0.00 C ATOM 1313 C CYS B 193 -13.035 -3.656 -1.231 1.00 0.00 C ATOM 1314 O CYS B 193 -12.990 -4.082 -0.078 1.00 0.00 O ATOM 1315 CB CYS B 193 -12.481 -5.839 -2.394 1.00 0.00 C ATOM 1316 SG CYS B 193 -11.029 -6.887 -1.931 1.00 0.00 S ATOM 0 H CYS B 193 -10.307 -3.856 -3.017 1.00 0.00 H new ATOM 0 HA CYS B 193 -12.544 -3.840 -3.269 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -13.309 -6.073 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -12.800 -6.108 -3.401 1.00 0.00 H new ATOM 1321 N PRO B 194 -13.803 -2.600 -1.564 1.00 0.00 N ATOM 1322 CA PRO B 194 -14.630 -1.881 -0.587 1.00 0.00 C ATOM 1323 C PRO B 194 -15.354 -2.820 0.373 1.00 0.00 C ATOM 1324 O PRO B 194 -15.469 -4.017 0.117 1.00 0.00 O ATOM 1325 CB PRO B 194 -15.625 -1.136 -1.473 1.00 0.00 C ATOM 1326 CG PRO B 194 -14.862 -0.853 -2.721 1.00 0.00 C ATOM 1327 CD PRO B 194 -13.934 -2.025 -2.919 1.00 0.00 C ATOM 0 HA PRO B 194 -14.039 -1.233 0.060 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -16.509 -1.741 -1.675 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -15.969 -0.217 -0.999 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -15.534 -0.740 -3.572 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -14.301 0.077 -2.632 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -14.346 -2.748 -3.623 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -12.969 -1.709 -3.315 1.00 0.00 H new ATOM 1335 N ASP B 195 -15.830 -2.269 1.486 1.00 0.00 N ATOM 1336 CA ASP B 195 -16.532 -3.062 2.491 1.00 0.00 C ATOM 1337 C ASP B 195 -18.048 -3.023 2.288 1.00 0.00 C ATOM 1338 O ASP B 195 -18.774 -3.839 2.853 1.00 0.00 O ATOM 1339 CB ASP B 195 -16.185 -2.558 3.893 1.00 0.00 C ATOM 1340 CG ASP B 195 -14.721 -2.763 4.233 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -13.899 -2.833 3.295 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -14.398 -2.856 5.435 1.00 0.00 O ATOM 0 H ASP B 195 -15.743 -1.279 1.715 1.00 0.00 H new ATOM 0 HA ASP B 195 -16.206 -4.096 2.381 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -16.427 -1.498 3.966 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -16.802 -3.077 4.626 1.00 0.00 H new ATOM 1347 N THR B 196 -18.521 -2.075 1.483 1.00 0.00 N ATOM 1348 CA THR B 196 -19.951 -1.946 1.220 1.00 0.00 C ATOM 1349 C THR B 196 -20.272 -2.052 -0.265 1.00 0.00 C ATOM 1350 O THR B 196 -21.166 -1.362 -0.759 1.00 0.00 O ATOM 1351 CB THR B 196 -20.472 -0.617 1.774 1.00 0.00 C ATOM 1352 OG1 THR B 196 -19.667 0.461 1.331 1.00 0.00 O ATOM 1353 CG2 THR B 196 -20.504 -0.573 3.287 1.00 0.00 C ATOM 0 H THR B 196 -17.938 -1.388 1.004 1.00 0.00 H new ATOM 0 HA THR B 196 -20.450 -2.773 1.725 1.00 0.00 H new ATOM 0 HB THR B 196 -21.492 -0.528 1.401 1.00 0.00 H new ATOM 0 HG1 THR B 196 -20.017 1.301 1.694 1.00 0.00 H new ATOM 0 HG21 THR B 196 -20.883 0.395 3.615 1.00 0.00 H new ATOM 0 HG22 THR B 196 -21.156 -1.363 3.660 1.00 0.00 H new ATOM 0 HG23 THR B 196 -19.497 -0.719 3.677 1.00 0.00 H new ATOM 1361 N PRO B 197 -19.608 -2.969 -0.998 1.00 0.00 N ATOM 1362 CA PRO B 197 -19.913 -3.193 -2.406 1.00 0.00 C ATOM 1363 C PRO B 197 -21.205 -3.999 -2.510 1.00 0.00 C ATOM 1364 O PRO B 197 -21.530 -4.579 -3.547 1.00 0.00 O ATOM 1365 CB PRO B 197 -18.719 -4.008 -2.897 1.00 0.00 C ATOM 1366 CG PRO B 197 -18.284 -4.780 -1.698 1.00 0.00 C ATOM 1367 CD PRO B 197 -18.579 -3.908 -0.503 1.00 0.00 C ATOM 0 HA PRO B 197 -20.058 -2.281 -2.985 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -18.999 -4.670 -3.717 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -17.922 -3.363 -3.266 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -18.820 -5.727 -1.630 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -17.222 -5.018 -1.753 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -18.945 -4.495 0.340 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -17.688 -3.381 -0.162 1.00 0.00 H new ATOM 1375 N TYR B 198 -21.915 -4.032 -1.381 1.00 0.00 N ATOM 1376 CA TYR B 198 -23.159 -4.750 -1.226 1.00 0.00 C ATOM 1377 C TYR B 198 -24.328 -3.971 -1.823 1.00 0.00 C ATOM 1378 O TYR B 198 -24.625 -4.176 -3.019 1.00 0.00 O ATOM 1379 CB TYR B 198 -23.379 -4.973 0.272 1.00 0.00 C ATOM 1380 CG TYR B 198 -24.488 -5.952 0.591 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -24.326 -7.313 0.364 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -25.697 -5.514 1.117 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -25.336 -8.210 0.653 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -26.713 -6.405 1.408 1.00 0.00 C ATOM 1385 CZ TYR B 198 -26.527 -7.751 1.174 1.00 0.00 C ATOM 1386 OH TYR B 198 -27.535 -8.641 1.462 1.00 0.00 O ATOM 0 H TYR B 198 -21.624 -3.544 -0.534 1.00 0.00 H new ATOM 0 HA TYR B 198 -23.105 -5.701 -1.756 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -22.451 -5.334 0.716 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -23.606 -4.016 0.742 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -23.395 -7.676 -0.045 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -25.845 -4.460 1.302 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -25.193 -9.265 0.472 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -27.647 -6.049 1.816 1.00 0.00 H new ATOM 0 HH TYR B 198 -28.306 -8.156 1.823 1.00 0.00 H new