USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 446 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 SER OG : rot 180:sc= -0.782 USER MOD Set 2.1: A 12 CYS SG : rot 153:sc= -0.134 USER MOD Set 2.2: A 15 CYS SG : rot 62:sc= 1.27 USER MOD Set 2.3: A 36 CYS SG : rot 160:sc= -0.374 USER MOD Set 2.4: A 39 CYS SG : rot 104:sc= -4.97! USER MOD Set 3.1: A 28 CYS SG : rot 158:sc= -0.619 USER MOD Set 3.2: A 30 GLN : amide:sc= -5.3 K(o=-2.8,f=-0.33!) USER MOD Set 3.3: A 31 CYS SG : rot 95:sc= 0.763 USER MOD Set 3.4: A 56 CYS SG : rot -30:sc= 1.4 USER MOD Set 3.5: A 59 CYS SG : rot 87:sc= 0.933 USER MOD Single : A 7 ASN : amide:sc= -0.472 X(o=-0.47,f=-0.66) USER MOD Single : A 10 GLN : amide:sc= -2.34! C(o=-2.3!,f=-1.4!) USER MOD Single : A 11 ASN : amide:sc= -6.13! K(o=-6.1!,f=-2.2) USER MOD Single : A 13 MET CE :methyl 156:sc= -0.734 (180deg=-2.84!) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= -0.0191 (180deg=-0.0674) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -2.95 K(o=-3,f=-1.9) USER MOD Single : A 27 HIS : no HD1:sc= -3.82! K(o=-3.8!,f=-1.3) USER MOD Single : A 33 ASN : amide:sc= -0.539 X(o=-0.54,f=-0.26) USER MOD Single : A 40 SER OG : rot 150:sc= 0.00145 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -2.67! C(o=-2.7!,f=-2.1!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -14.3! C(o=-14!,f=-22!) USER MOD Single : A 64 GLN : amide:sc= -1.5 K(o=-1.5,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 7.583 -4.652 -2.463 1.00 0.00 N ATOM 74 CA ALA A 4 8.108 -3.971 -3.682 1.00 0.00 C ATOM 75 C ALA A 4 9.149 -2.917 -3.301 1.00 0.00 C ATOM 76 O ALA A 4 8.893 -1.731 -3.356 1.00 0.00 O ATOM 77 CB ALA A 4 6.892 -3.308 -4.332 1.00 0.00 C ATOM 0 HA ALA A 4 8.599 -4.672 -4.357 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.203 -2.786 -5.237 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.155 -4.070 -4.587 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.451 -2.595 -3.636 1.00 0.00 H new ATOM 83 N GLU A 5 10.324 -3.338 -2.918 1.00 0.00 N ATOM 84 CA GLU A 5 11.375 -2.352 -2.542 1.00 0.00 C ATOM 85 C GLU A 5 10.772 -1.246 -1.673 1.00 0.00 C ATOM 86 O GLU A 5 11.224 -0.118 -1.682 1.00 0.00 O ATOM 87 CB GLU A 5 11.864 -1.779 -3.872 1.00 0.00 C ATOM 88 CG GLU A 5 13.391 -1.837 -3.923 1.00 0.00 C ATOM 89 CD GLU A 5 13.841 -3.288 -4.085 1.00 0.00 C ATOM 90 OE1 GLU A 5 13.782 -3.785 -5.198 1.00 0.00 O ATOM 91 OE2 GLU A 5 14.239 -3.878 -3.095 1.00 0.00 O ATOM 0 H GLU A 5 10.600 -4.318 -2.850 1.00 0.00 H new ATOM 0 HA GLU A 5 12.183 -2.804 -1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 5 11.440 -2.345 -4.702 1.00 0.00 H new ATOM 0 HB3 GLU A 5 11.525 -0.749 -3.983 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.761 -1.236 -4.753 1.00 0.00 H new ATOM 0 HG3 GLU A 5 13.812 -1.414 -3.011 1.00 0.00 H new ATOM 98 N ASP A 6 9.752 -1.561 -0.927 1.00 0.00 N ATOM 99 CA ASP A 6 9.115 -0.531 -0.058 1.00 0.00 C ATOM 100 C ASP A 6 8.728 0.701 -0.884 1.00 0.00 C ATOM 101 O ASP A 6 7.670 0.750 -1.478 1.00 0.00 O ATOM 102 CB ASP A 6 10.178 -0.177 0.981 1.00 0.00 C ATOM 103 CG ASP A 6 10.190 -1.243 2.079 1.00 0.00 C ATOM 104 OD1 ASP A 6 10.663 -2.334 1.811 1.00 0.00 O ATOM 105 OD2 ASP A 6 9.722 -0.950 3.166 1.00 0.00 O ATOM 0 H ASP A 6 9.330 -2.489 -0.880 1.00 0.00 H new ATOM 0 HA ASP A 6 8.198 -0.894 0.407 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.158 -0.115 0.508 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.969 0.802 1.412 1.00 0.00 H new ATOM 110 N ASN A 7 9.572 1.696 -0.928 1.00 0.00 N ATOM 111 CA ASN A 7 9.240 2.916 -1.717 1.00 0.00 C ATOM 112 C ASN A 7 10.322 3.172 -2.767 1.00 0.00 C ATOM 113 O ASN A 7 10.291 4.160 -3.473 1.00 0.00 O ATOM 114 CB ASN A 7 9.204 4.056 -0.698 1.00 0.00 C ATOM 115 CG ASN A 7 8.877 5.367 -1.416 1.00 0.00 C ATOM 116 OD1 ASN A 7 7.957 5.425 -2.207 1.00 0.00 O ATOM 117 ND2 ASN A 7 9.597 6.428 -1.174 1.00 0.00 N ATOM 0 H ASN A 7 10.474 1.717 -0.453 1.00 0.00 H new ATOM 0 HA ASN A 7 8.293 2.818 -2.248 1.00 0.00 H new ATOM 0 HB2 ASN A 7 8.456 3.851 0.068 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.165 4.136 -0.191 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.387 7.306 -1.649 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.370 6.379 -0.510 1.00 0.00 H new ATOM 124 N GLU A 8 11.276 2.291 -2.876 1.00 0.00 N ATOM 125 CA GLU A 8 12.355 2.488 -3.884 1.00 0.00 C ATOM 126 C GLU A 8 11.744 2.673 -5.274 1.00 0.00 C ATOM 127 O GLU A 8 12.253 3.415 -6.091 1.00 0.00 O ATOM 128 CB GLU A 8 13.196 1.212 -3.825 1.00 0.00 C ATOM 129 CG GLU A 8 14.611 1.561 -3.360 1.00 0.00 C ATOM 130 CD GLU A 8 15.618 1.154 -4.437 1.00 0.00 C ATOM 131 OE1 GLU A 8 16.037 0.008 -4.427 1.00 0.00 O ATOM 132 OE2 GLU A 8 15.953 1.996 -5.254 1.00 0.00 O ATOM 0 H GLU A 8 11.356 1.445 -2.312 1.00 0.00 H new ATOM 0 HA GLU A 8 12.956 3.374 -3.681 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.742 0.495 -3.141 1.00 0.00 H new ATOM 0 HB3 GLU A 8 13.230 0.739 -4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 8 14.687 2.630 -3.162 1.00 0.00 H new ATOM 0 HG3 GLU A 8 14.835 1.047 -2.425 1.00 0.00 H new ATOM 139 N VAL A 9 10.649 2.014 -5.546 1.00 0.00 N ATOM 140 CA VAL A 9 10.006 2.170 -6.882 1.00 0.00 C ATOM 141 C VAL A 9 9.404 3.571 -6.993 1.00 0.00 C ATOM 142 O VAL A 9 8.208 3.759 -6.888 1.00 0.00 O ATOM 143 CB VAL A 9 8.905 1.110 -6.940 1.00 0.00 C ATOM 144 CG1 VAL A 9 8.386 1.005 -8.377 1.00 0.00 C ATOM 145 CG2 VAL A 9 9.467 -0.245 -6.498 1.00 0.00 C ATOM 0 H VAL A 9 10.175 1.378 -4.905 1.00 0.00 H new ATOM 0 HA VAL A 9 10.716 2.047 -7.700 1.00 0.00 H new ATOM 0 HB VAL A 9 8.090 1.393 -6.273 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.601 0.251 -8.426 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.984 1.969 -8.690 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.204 0.721 -9.039 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.679 -0.997 -6.541 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.282 -0.535 -7.161 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.840 -0.168 -5.477 1.00 0.00 H new ATOM 155 N GLN A 10 10.232 4.558 -7.195 1.00 0.00 N ATOM 156 CA GLN A 10 9.732 5.960 -7.301 1.00 0.00 C ATOM 157 C GLN A 10 9.069 6.208 -8.661 1.00 0.00 C ATOM 158 O GLN A 10 9.327 7.200 -9.312 1.00 0.00 O ATOM 159 CB GLN A 10 10.987 6.825 -7.150 1.00 0.00 C ATOM 160 CG GLN A 10 11.886 6.665 -8.384 1.00 0.00 C ATOM 161 CD GLN A 10 12.970 5.619 -8.109 1.00 0.00 C ATOM 162 OE1 GLN A 10 13.916 5.884 -7.393 1.00 0.00 O ATOM 163 NE2 GLN A 10 12.872 4.433 -8.652 1.00 0.00 N ATOM 0 H GLN A 10 11.242 4.454 -7.292 1.00 0.00 H new ATOM 0 HA GLN A 10 8.975 6.183 -6.549 1.00 0.00 H new ATOM 0 HB2 GLN A 10 10.705 7.871 -7.028 1.00 0.00 H new ATOM 0 HB3 GLN A 10 11.533 6.535 -6.252 1.00 0.00 H new ATOM 0 HG2 GLN A 10 11.288 6.363 -9.244 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.346 7.621 -8.635 1.00 0.00 H new ATOM 0 HE21 GLN A 10 12.078 4.211 -9.253 1.00 0.00 H new ATOM 0 HE22 GLN A 10 13.590 3.730 -8.475 1.00 0.00 H new ATOM 172 N ASN A 11 8.221 5.318 -9.099 1.00 0.00 N ATOM 173 CA ASN A 11 7.559 5.517 -10.416 1.00 0.00 C ATOM 174 C ASN A 11 6.457 4.474 -10.624 1.00 0.00 C ATOM 175 O ASN A 11 6.718 3.289 -10.671 1.00 0.00 O ATOM 176 CB ASN A 11 8.678 5.334 -11.439 1.00 0.00 C ATOM 177 CG ASN A 11 8.437 6.267 -12.622 1.00 0.00 C ATOM 178 OD1 ASN A 11 9.368 6.799 -13.194 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.214 6.491 -13.012 1.00 0.00 N ATOM 0 H ASN A 11 7.960 4.466 -8.603 1.00 0.00 H new ATOM 0 HA ASN A 11 7.081 6.493 -10.499 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.643 5.550 -10.982 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.710 4.299 -11.778 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.036 7.114 -13.799 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.435 6.043 -12.530 1.00 0.00 H new ATOM 186 N CYS A 12 5.227 4.901 -10.754 1.00 0.00 N ATOM 187 CA CYS A 12 4.121 3.925 -10.967 1.00 0.00 C ATOM 188 C CYS A 12 4.558 2.852 -11.970 1.00 0.00 C ATOM 189 O CYS A 12 5.322 3.111 -12.878 1.00 0.00 O ATOM 190 CB CYS A 12 2.968 4.765 -11.525 1.00 0.00 C ATOM 191 SG CYS A 12 1.766 3.702 -12.367 1.00 0.00 S ATOM 0 H CYS A 12 4.943 5.880 -10.722 1.00 0.00 H new ATOM 0 HA CYS A 12 3.835 3.401 -10.055 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.480 5.308 -10.716 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.355 5.510 -12.220 1.00 0.00 H new ATOM 0 HG CYS A 12 0.590 4.254 -12.318 1.00 0.00 H new ATOM 197 N MET A 13 4.081 1.650 -11.812 1.00 0.00 N ATOM 198 CA MET A 13 4.473 0.567 -12.759 1.00 0.00 C ATOM 199 C MET A 13 3.537 0.552 -13.969 1.00 0.00 C ATOM 200 O MET A 13 3.918 0.169 -15.057 1.00 0.00 O ATOM 201 CB MET A 13 4.334 -0.728 -11.960 1.00 0.00 C ATOM 202 CG MET A 13 5.121 -1.843 -12.650 1.00 0.00 C ATOM 203 SD MET A 13 6.866 -1.377 -12.727 1.00 0.00 S ATOM 204 CE MET A 13 7.034 -0.912 -10.989 1.00 0.00 C ATOM 0 H MET A 13 3.439 1.370 -11.071 1.00 0.00 H new ATOM 0 HA MET A 13 5.484 0.704 -13.143 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.704 -0.582 -10.945 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.283 -1.007 -11.880 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.006 -2.779 -12.103 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.732 -2.011 -13.654 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.079 -0.995 -10.689 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.698 0.116 -10.853 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.426 -1.576 -10.374 1.00 0.00 H new ATOM 214 N ALA A 14 2.314 0.966 -13.788 1.00 0.00 N ATOM 215 CA ALA A 14 1.351 0.975 -14.928 1.00 0.00 C ATOM 216 C ALA A 14 1.581 2.207 -15.812 1.00 0.00 C ATOM 217 O ALA A 14 2.216 2.129 -16.844 1.00 0.00 O ATOM 218 CB ALA A 14 -0.029 1.028 -14.275 1.00 0.00 C ATOM 0 H ALA A 14 1.938 1.299 -12.900 1.00 0.00 H new ATOM 0 HA ALA A 14 1.464 0.103 -15.572 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.797 1.038 -15.048 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.165 0.153 -13.639 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.111 1.931 -13.671 1.00 0.00 H new ATOM 224 N CYS A 15 1.071 3.342 -15.415 1.00 0.00 N ATOM 225 CA CYS A 15 1.265 4.572 -16.237 1.00 0.00 C ATOM 226 C CYS A 15 2.755 4.894 -16.348 1.00 0.00 C ATOM 227 O CYS A 15 3.244 5.283 -17.391 1.00 0.00 O ATOM 228 CB CYS A 15 0.530 5.678 -15.477 1.00 0.00 C ATOM 229 SG CYS A 15 -1.257 5.436 -15.633 1.00 0.00 S ATOM 0 H CYS A 15 0.530 3.471 -14.560 1.00 0.00 H new ATOM 0 HA CYS A 15 0.885 4.458 -17.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.819 5.665 -14.426 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.811 6.654 -15.873 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.588 4.296 -15.104 1.00 0.00 H new ATOM 235 N GLY A 16 3.479 4.735 -15.278 1.00 0.00 N ATOM 236 CA GLY A 16 4.939 5.028 -15.315 1.00 0.00 C ATOM 237 C GLY A 16 5.174 6.510 -15.016 1.00 0.00 C ATOM 238 O GLY A 16 6.035 7.139 -15.597 1.00 0.00 O ATOM 0 H GLY A 16 3.123 4.414 -14.377 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.462 4.412 -14.584 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.346 4.775 -16.294 1.00 0.00 H new ATOM 242 N LYS A 17 4.417 7.076 -14.116 1.00 0.00 N ATOM 243 CA LYS A 17 4.607 8.516 -13.786 1.00 0.00 C ATOM 244 C LYS A 17 5.616 8.682 -12.648 1.00 0.00 C ATOM 245 O LYS A 17 5.546 8.011 -11.637 1.00 0.00 O ATOM 246 CB LYS A 17 3.231 9.021 -13.353 1.00 0.00 C ATOM 247 CG LYS A 17 2.851 8.401 -12.006 1.00 0.00 C ATOM 248 CD LYS A 17 1.352 8.595 -11.752 1.00 0.00 C ATOM 249 CE LYS A 17 0.946 10.028 -12.117 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.536 10.067 -11.963 1.00 0.00 N ATOM 0 H LYS A 17 3.677 6.604 -13.596 1.00 0.00 H new ATOM 0 HA LYS A 17 4.996 9.074 -14.638 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.241 10.108 -13.273 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.486 8.763 -14.105 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.096 7.339 -12.002 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.428 8.864 -11.206 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.778 7.882 -12.344 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.122 8.397 -10.705 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.429 10.753 -11.462 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.242 10.273 -13.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.868 11.049 -12.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.978 9.488 -12.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.798 9.691 -11.029 1.00 0.00 H new ATOM 264 N GLY A 18 6.550 9.579 -12.802 1.00 0.00 N ATOM 265 CA GLY A 18 7.556 9.798 -11.727 1.00 0.00 C ATOM 266 C GLY A 18 6.859 10.386 -10.501 1.00 0.00 C ATOM 267 O GLY A 18 6.561 11.562 -10.451 1.00 0.00 O ATOM 0 H GLY A 18 6.660 10.170 -13.626 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.041 8.857 -11.468 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.337 10.474 -12.075 1.00 0.00 H new ATOM 271 N PHE A 19 6.589 9.568 -9.521 1.00 0.00 N ATOM 272 CA PHE A 19 5.899 10.059 -8.291 1.00 0.00 C ATOM 273 C PHE A 19 6.387 11.457 -7.910 1.00 0.00 C ATOM 274 O PHE A 19 7.453 11.887 -8.307 1.00 0.00 O ATOM 275 CB PHE A 19 6.272 9.054 -7.205 1.00 0.00 C ATOM 276 CG PHE A 19 5.420 7.819 -7.349 1.00 0.00 C ATOM 277 CD1 PHE A 19 4.040 7.941 -7.548 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.010 6.552 -7.284 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.250 6.793 -7.681 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.220 5.407 -7.414 1.00 0.00 C ATOM 281 CZ PHE A 19 3.839 5.525 -7.613 1.00 0.00 C ATOM 0 H PHE A 19 6.818 8.574 -9.518 1.00 0.00 H new ATOM 0 HA PHE A 19 4.821 10.136 -8.435 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.327 8.792 -7.284 1.00 0.00 H new ATOM 0 HB3 PHE A 19 6.126 9.496 -6.220 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.585 8.919 -7.599 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.075 6.459 -7.133 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.185 6.886 -7.836 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.675 4.429 -7.361 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.229 4.639 -7.714 1.00 0.00 H new ATOM 291 N SER A 20 5.610 12.165 -7.141 1.00 0.00 N ATOM 292 CA SER A 20 6.009 13.538 -6.724 1.00 0.00 C ATOM 293 C SER A 20 5.231 13.942 -5.469 1.00 0.00 C ATOM 294 O SER A 20 4.977 13.134 -4.599 1.00 0.00 O ATOM 295 CB SER A 20 5.628 14.432 -7.902 1.00 0.00 C ATOM 296 OG SER A 20 6.621 15.435 -8.070 1.00 0.00 O ATOM 0 H SER A 20 4.709 11.850 -6.781 1.00 0.00 H new ATOM 0 HA SER A 20 7.070 13.613 -6.485 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.538 13.837 -8.811 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.656 14.892 -7.725 1.00 0.00 H new ATOM 0 HG SER A 20 6.381 16.010 -8.826 1.00 0.00 H new ATOM 302 N VAL A 21 4.847 15.182 -5.370 1.00 0.00 N ATOM 303 CA VAL A 21 4.078 15.628 -4.173 1.00 0.00 C ATOM 304 C VAL A 21 2.575 15.485 -4.430 1.00 0.00 C ATOM 305 O VAL A 21 1.796 15.259 -3.525 1.00 0.00 O ATOM 306 CB VAL A 21 4.452 17.097 -3.984 1.00 0.00 C ATOM 307 CG1 VAL A 21 5.942 17.203 -3.657 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.157 17.870 -5.272 1.00 0.00 C ATOM 0 H VAL A 21 5.031 15.907 -6.064 1.00 0.00 H new ATOM 0 HA VAL A 21 4.309 15.034 -3.289 1.00 0.00 H new ATOM 0 HB VAL A 21 3.868 17.519 -3.166 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.211 18.251 -3.522 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.153 16.653 -2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.525 16.781 -4.476 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.424 18.918 -5.137 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.741 17.450 -6.091 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.095 17.794 -5.507 1.00 0.00 H new ATOM 318 N THR A 22 2.166 15.633 -5.659 1.00 0.00 N ATOM 319 CA THR A 22 0.714 15.524 -5.986 1.00 0.00 C ATOM 320 C THR A 22 0.336 14.085 -6.346 1.00 0.00 C ATOM 321 O THR A 22 -0.804 13.684 -6.219 1.00 0.00 O ATOM 322 CB THR A 22 0.514 16.443 -7.191 1.00 0.00 C ATOM 323 OG1 THR A 22 -0.809 16.290 -7.687 1.00 0.00 O ATOM 324 CG2 THR A 22 1.520 16.076 -8.286 1.00 0.00 C ATOM 0 H THR A 22 2.775 15.825 -6.454 1.00 0.00 H new ATOM 0 HA THR A 22 0.087 15.804 -5.139 1.00 0.00 H new ATOM 0 HB THR A 22 0.670 17.479 -6.890 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.939 16.880 -8.459 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.378 16.731 -9.145 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.534 16.195 -7.903 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.366 15.041 -8.590 1.00 0.00 H new ATOM 332 N VAL A 23 1.276 13.304 -6.806 1.00 0.00 N ATOM 333 CA VAL A 23 0.952 11.898 -7.181 1.00 0.00 C ATOM 334 C VAL A 23 1.427 10.924 -6.100 1.00 0.00 C ATOM 335 O VAL A 23 2.610 10.733 -5.901 1.00 0.00 O ATOM 336 CB VAL A 23 1.709 11.650 -8.486 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.344 10.267 -9.033 1.00 0.00 C ATOM 338 CG2 VAL A 23 1.324 12.720 -9.510 1.00 0.00 C ATOM 0 H VAL A 23 2.250 13.577 -6.938 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.122 11.746 -7.290 1.00 0.00 H new ATOM 0 HB VAL A 23 2.782 11.695 -8.298 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.883 10.090 -9.963 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.617 9.504 -8.304 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.271 10.222 -9.221 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.863 12.544 -10.441 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.251 12.674 -9.698 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.583 13.705 -9.122 1.00 0.00 H new ATOM 348 N ARG A 24 0.514 10.297 -5.410 1.00 0.00 N ATOM 349 CA ARG A 24 0.918 9.327 -4.353 1.00 0.00 C ATOM 350 C ARG A 24 1.312 7.998 -5.002 1.00 0.00 C ATOM 351 O ARG A 24 1.275 7.855 -6.207 1.00 0.00 O ATOM 352 CB ARG A 24 -0.320 9.156 -3.471 1.00 0.00 C ATOM 353 CG ARG A 24 -0.738 10.517 -2.907 1.00 0.00 C ATOM 354 CD ARG A 24 -0.095 10.722 -1.532 1.00 0.00 C ATOM 355 NE ARG A 24 -0.760 9.727 -0.646 1.00 0.00 N ATOM 356 CZ ARG A 24 -1.507 10.132 0.344 1.00 0.00 C ATOM 357 NH1 ARG A 24 -0.973 10.361 1.513 1.00 0.00 N ATOM 358 NH2 ARG A 24 -2.787 10.306 0.164 1.00 0.00 N ATOM 0 H ARG A 24 -0.492 10.414 -5.532 1.00 0.00 H new ATOM 0 HA ARG A 24 1.775 9.670 -3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.136 8.725 -4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.107 8.463 -2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.431 11.313 -3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.824 10.570 -2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.982 10.559 -1.571 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.250 11.739 -1.171 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.632 8.729 -0.813 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.028 10.223 1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.557 10.678 2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.203 10.125 -0.750 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.372 10.623 0.937 1.00 0.00 H new ATOM 372 N ARG A 25 1.692 7.024 -4.222 1.00 0.00 N ATOM 373 CA ARG A 25 2.088 5.715 -4.818 1.00 0.00 C ATOM 374 C ARG A 25 1.450 4.557 -4.057 1.00 0.00 C ATOM 375 O ARG A 25 1.058 4.690 -2.915 1.00 0.00 O ATOM 376 CB ARG A 25 3.611 5.658 -4.696 1.00 0.00 C ATOM 377 CG ARG A 25 4.050 6.177 -3.328 1.00 0.00 C ATOM 378 CD ARG A 25 3.647 5.181 -2.241 1.00 0.00 C ATOM 379 NE ARG A 25 4.848 5.069 -1.365 1.00 0.00 N ATOM 380 CZ ARG A 25 4.992 5.877 -0.349 1.00 0.00 C ATOM 381 NH1 ARG A 25 4.391 7.034 -0.345 1.00 0.00 N ATOM 382 NH2 ARG A 25 5.737 5.525 0.664 1.00 0.00 N ATOM 0 H ARG A 25 1.746 7.076 -3.205 1.00 0.00 H new ATOM 0 HA ARG A 25 1.757 5.629 -5.853 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.956 4.633 -4.832 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.069 6.256 -5.484 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.130 6.326 -3.315 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.592 7.147 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.781 5.534 -1.682 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.378 4.215 -2.669 1.00 0.00 H new ATOM 0 HE ARG A 25 5.557 4.362 -1.559 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.808 7.309 -1.136 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.504 7.665 0.449 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.206 4.619 0.662 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.850 6.156 1.458 1.00 0.00 H new ATOM 396 N HIS A 26 1.349 3.415 -4.681 1.00 0.00 N ATOM 397 CA HIS A 26 0.741 2.246 -3.988 1.00 0.00 C ATOM 398 C HIS A 26 1.352 0.941 -4.504 1.00 0.00 C ATOM 399 O HIS A 26 1.413 0.709 -5.695 1.00 0.00 O ATOM 400 CB HIS A 26 -0.750 2.315 -4.317 1.00 0.00 C ATOM 401 CG HIS A 26 -1.350 3.538 -3.680 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.781 3.548 -2.361 1.00 0.00 N ATOM 403 CD2 HIS A 26 -1.601 4.797 -4.166 1.00 0.00 C ATOM 404 CE1 HIS A 26 -2.265 4.776 -2.104 1.00 0.00 C ATOM 405 NE2 HIS A 26 -2.179 5.577 -3.170 1.00 0.00 N ATOM 0 H HIS A 26 1.660 3.242 -5.637 1.00 0.00 H new ATOM 0 HA HIS A 26 0.918 2.270 -2.913 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.893 2.347 -5.397 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.255 1.419 -3.955 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.383 5.131 -5.170 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.674 5.078 -1.151 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.474 6.551 -3.239 1.00 0.00 H new ATOM 413 N HIS A 27 1.814 0.081 -3.625 1.00 0.00 N ATOM 414 CA HIS A 27 2.419 -1.188 -4.111 1.00 0.00 C ATOM 415 C HIS A 27 1.432 -2.354 -4.022 1.00 0.00 C ATOM 416 O HIS A 27 0.867 -2.643 -2.985 1.00 0.00 O ATOM 417 CB HIS A 27 3.695 -1.407 -3.267 1.00 0.00 C ATOM 418 CG HIS A 27 3.727 -2.788 -2.664 1.00 0.00 C ATOM 419 ND1 HIS A 27 3.272 -3.050 -1.382 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.168 -3.990 -3.158 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.449 -4.363 -1.149 1.00 0.00 C ATOM 422 NE2 HIS A 27 3.991 -4.984 -2.201 1.00 0.00 N ATOM 0 H HIS A 27 1.797 0.204 -2.613 1.00 0.00 H new ATOM 0 HA HIS A 27 2.676 -1.131 -5.169 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.576 -1.261 -3.892 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.740 -0.661 -2.474 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.589 -4.141 -4.141 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.185 -4.855 -0.225 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.225 -5.973 -2.284 1.00 0.00 H new ATOM 430 N CYS A 28 1.237 -3.029 -5.125 1.00 0.00 N ATOM 431 CA CYS A 28 0.305 -4.189 -5.154 1.00 0.00 C ATOM 432 C CYS A 28 0.907 -5.344 -4.353 1.00 0.00 C ATOM 433 O CYS A 28 2.033 -5.745 -4.578 1.00 0.00 O ATOM 434 CB CYS A 28 0.192 -4.550 -6.638 1.00 0.00 C ATOM 435 SG CYS A 28 -0.567 -6.182 -6.824 1.00 0.00 S ATOM 0 H CYS A 28 1.690 -2.822 -6.015 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.669 -3.971 -4.716 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.405 -3.801 -7.158 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.180 -4.545 -7.098 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.089 -6.285 -8.010 1.00 0.00 H new ATOM 441 N ARG A 29 0.175 -5.866 -3.408 1.00 0.00 N ATOM 442 CA ARG A 29 0.714 -6.980 -2.576 1.00 0.00 C ATOM 443 C ARG A 29 0.606 -8.316 -3.318 1.00 0.00 C ATOM 444 O ARG A 29 1.158 -9.313 -2.898 1.00 0.00 O ATOM 445 CB ARG A 29 -0.157 -6.984 -1.319 1.00 0.00 C ATOM 446 CG ARG A 29 0.032 -5.666 -0.563 1.00 0.00 C ATOM 447 CD ARG A 29 -0.662 -5.753 0.799 1.00 0.00 C ATOM 448 NE ARG A 29 -0.490 -4.406 1.410 1.00 0.00 N ATOM 449 CZ ARG A 29 -0.405 -4.289 2.706 1.00 0.00 C ATOM 450 NH1 ARG A 29 0.285 -5.155 3.396 1.00 0.00 N ATOM 451 NH2 ARG A 29 -1.012 -3.305 3.314 1.00 0.00 N ATOM 0 H ARG A 29 -0.773 -5.570 -3.175 1.00 0.00 H new ATOM 0 HA ARG A 29 1.770 -6.845 -2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.205 -7.113 -1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.113 -7.824 -0.679 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.094 -5.461 -0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.382 -4.840 -1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.717 -6.004 0.688 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.214 -6.528 1.421 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.439 -3.578 0.817 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.758 -5.924 2.922 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.351 -5.063 4.410 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.552 -2.628 2.775 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.946 -3.213 4.328 1.00 0.00 H new ATOM 465 N GLN A 30 -0.093 -8.351 -4.418 1.00 0.00 N ATOM 466 CA GLN A 30 -0.217 -9.633 -5.169 1.00 0.00 C ATOM 467 C GLN A 30 1.028 -9.871 -6.032 1.00 0.00 C ATOM 468 O GLN A 30 1.885 -10.662 -5.691 1.00 0.00 O ATOM 469 CB GLN A 30 -1.460 -9.470 -6.043 1.00 0.00 C ATOM 470 CG GLN A 30 -1.740 -10.787 -6.764 1.00 0.00 C ATOM 471 CD GLN A 30 -3.188 -10.805 -7.253 1.00 0.00 C ATOM 472 OE1 GLN A 30 -3.514 -10.175 -8.240 1.00 0.00 O ATOM 473 NE2 GLN A 30 -4.075 -11.504 -6.601 1.00 0.00 N ATOM 0 H GLN A 30 -0.581 -7.554 -4.828 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.303 -10.491 -4.502 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.316 -9.187 -5.430 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.308 -8.670 -6.767 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.059 -10.904 -7.607 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.562 -11.626 -6.092 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.800 -12.032 -5.773 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.044 -11.523 -6.919 1.00 0.00 H new ATOM 482 N CYS A 31 1.137 -9.196 -7.148 1.00 0.00 N ATOM 483 CA CYS A 31 2.331 -9.391 -8.024 1.00 0.00 C ATOM 484 C CYS A 31 3.569 -8.773 -7.371 1.00 0.00 C ATOM 485 O CYS A 31 4.629 -9.367 -7.338 1.00 0.00 O ATOM 486 CB CYS A 31 1.997 -8.660 -9.327 1.00 0.00 C ATOM 487 SG CYS A 31 0.440 -9.295 -9.998 1.00 0.00 S ATOM 0 H CYS A 31 0.453 -8.521 -7.489 1.00 0.00 H new ATOM 0 HA CYS A 31 2.548 -10.446 -8.193 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.916 -7.589 -9.144 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.800 -8.800 -10.050 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.542 -8.539 -9.605 1.00 0.00 H new ATOM 493 N GLY A 32 3.443 -7.583 -6.851 1.00 0.00 N ATOM 494 CA GLY A 32 4.611 -6.927 -6.200 1.00 0.00 C ATOM 495 C GLY A 32 5.051 -5.716 -7.027 1.00 0.00 C ATOM 496 O GLY A 32 6.196 -5.606 -7.418 1.00 0.00 O ATOM 0 H GLY A 32 2.582 -7.037 -6.849 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.348 -6.613 -5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.434 -7.636 -6.109 1.00 0.00 H new ATOM 500 N ASN A 33 4.155 -4.804 -7.296 1.00 0.00 N ATOM 501 CA ASN A 33 4.540 -3.602 -8.098 1.00 0.00 C ATOM 502 C ASN A 33 3.925 -2.340 -7.490 1.00 0.00 C ATOM 503 O ASN A 33 3.025 -2.411 -6.678 1.00 0.00 O ATOM 504 CB ASN A 33 3.972 -3.854 -9.495 1.00 0.00 C ATOM 505 CG ASN A 33 4.696 -5.042 -10.129 1.00 0.00 C ATOM 506 OD1 ASN A 33 4.069 -5.979 -10.581 1.00 0.00 O ATOM 507 ND2 ASN A 33 6.000 -5.045 -10.179 1.00 0.00 N ATOM 0 H ASN A 33 3.180 -4.837 -6.999 1.00 0.00 H new ATOM 0 HA ASN A 33 5.619 -3.452 -8.119 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.903 -4.056 -9.434 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.094 -2.966 -10.115 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.493 -5.834 -10.598 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.527 -4.258 -9.800 1.00 0.00 H new ATOM 514 N ILE A 34 4.400 -1.182 -7.869 1.00 0.00 N ATOM 515 CA ILE A 34 3.828 0.068 -7.293 1.00 0.00 C ATOM 516 C ILE A 34 3.131 0.905 -8.371 1.00 0.00 C ATOM 517 O ILE A 34 3.752 1.435 -9.270 1.00 0.00 O ATOM 518 CB ILE A 34 5.018 0.807 -6.644 1.00 0.00 C ATOM 519 CG1 ILE A 34 4.696 1.049 -5.167 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.270 2.158 -7.325 1.00 0.00 C ATOM 521 CD1 ILE A 34 5.962 0.902 -4.322 1.00 0.00 C ATOM 0 H ILE A 34 5.152 -1.049 -8.546 1.00 0.00 H new ATOM 0 HA ILE A 34 3.055 -0.138 -6.553 1.00 0.00 H new ATOM 0 HB ILE A 34 5.912 0.194 -6.754 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.277 2.047 -5.037 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.940 0.339 -4.830 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.114 2.655 -6.846 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.494 1.998 -8.380 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.382 2.783 -7.234 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.722 1.076 -3.273 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.363 -0.105 -4.440 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.705 1.629 -4.650 1.00 0.00 H new ATOM 533 N PHE A 35 1.841 1.032 -8.262 1.00 0.00 N ATOM 534 CA PHE A 35 1.069 1.839 -9.245 1.00 0.00 C ATOM 535 C PHE A 35 0.689 3.172 -8.603 1.00 0.00 C ATOM 536 O PHE A 35 0.714 3.311 -7.397 1.00 0.00 O ATOM 537 CB PHE A 35 -0.162 0.986 -9.541 1.00 0.00 C ATOM 538 CG PHE A 35 0.292 -0.377 -10.002 1.00 0.00 C ATOM 539 CD1 PHE A 35 0.704 -0.562 -11.325 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.313 -1.453 -9.105 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.135 -1.820 -11.755 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.747 -2.713 -9.534 1.00 0.00 C ATOM 543 CZ PHE A 35 1.159 -2.896 -10.860 1.00 0.00 C ATOM 0 H PHE A 35 1.281 0.606 -7.524 1.00 0.00 H new ATOM 0 HA PHE A 35 1.620 2.074 -10.156 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.782 0.896 -8.649 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.774 1.460 -10.308 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.689 0.268 -12.016 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.006 -1.311 -8.083 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.450 -1.962 -12.778 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.764 -3.543 -8.843 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.495 -3.867 -11.192 1.00 0.00 H new ATOM 553 N CYS A 36 0.343 4.162 -9.380 1.00 0.00 N ATOM 554 CA CYS A 36 -0.020 5.467 -8.763 1.00 0.00 C ATOM 555 C CYS A 36 -1.436 5.386 -8.191 1.00 0.00 C ATOM 556 O CYS A 36 -2.149 4.428 -8.418 1.00 0.00 O ATOM 557 CB CYS A 36 0.072 6.506 -9.884 1.00 0.00 C ATOM 558 SG CYS A 36 -0.947 6.000 -11.288 1.00 0.00 S ATOM 0 H CYS A 36 0.296 4.125 -10.398 1.00 0.00 H new ATOM 0 HA CYS A 36 0.643 5.735 -7.940 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.258 7.478 -9.517 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.109 6.620 -10.200 1.00 0.00 H new ATOM 0 HG CYS A 36 -1.208 7.035 -12.030 1.00 0.00 H new ATOM 564 N ALA A 37 -1.848 6.372 -7.442 1.00 0.00 N ATOM 565 CA ALA A 37 -3.219 6.337 -6.848 1.00 0.00 C ATOM 566 C ALA A 37 -4.271 6.021 -7.918 1.00 0.00 C ATOM 567 O ALA A 37 -5.382 5.638 -7.610 1.00 0.00 O ATOM 568 CB ALA A 37 -3.440 7.739 -6.277 1.00 0.00 C ATOM 0 H ALA A 37 -1.297 7.200 -7.215 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.311 5.563 -6.086 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.429 7.795 -5.821 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.681 7.949 -5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.368 8.474 -7.079 1.00 0.00 H new ATOM 574 N GLU A 38 -3.939 6.187 -9.169 1.00 0.00 N ATOM 575 CA GLU A 38 -4.928 5.905 -10.247 1.00 0.00 C ATOM 576 C GLU A 38 -4.837 4.443 -10.700 1.00 0.00 C ATOM 577 O GLU A 38 -5.836 3.761 -10.818 1.00 0.00 O ATOM 578 CB GLU A 38 -4.535 6.849 -11.385 1.00 0.00 C ATOM 579 CG GLU A 38 -4.671 8.298 -10.913 1.00 0.00 C ATOM 580 CD GLU A 38 -3.753 9.198 -11.743 1.00 0.00 C ATOM 581 OE1 GLU A 38 -3.473 8.844 -12.876 1.00 0.00 O ATOM 582 OE2 GLU A 38 -3.345 10.230 -11.231 1.00 0.00 O ATOM 0 H GLU A 38 -3.025 6.506 -9.491 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.955 6.059 -9.916 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.510 6.652 -11.698 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.172 6.676 -12.252 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.705 8.627 -11.011 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.412 8.373 -9.857 1.00 0.00 H new ATOM 589 N CYS A 39 -3.653 3.954 -10.956 1.00 0.00 N ATOM 590 CA CYS A 39 -3.518 2.542 -11.399 1.00 0.00 C ATOM 591 C CYS A 39 -3.754 1.601 -10.218 1.00 0.00 C ATOM 592 O CYS A 39 -4.317 0.535 -10.364 1.00 0.00 O ATOM 593 CB CYS A 39 -2.085 2.425 -11.916 1.00 0.00 C ATOM 594 SG CYS A 39 -1.988 3.153 -13.567 1.00 0.00 S ATOM 0 H CYS A 39 -2.778 4.472 -10.877 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.244 2.272 -12.166 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.399 2.935 -11.240 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.782 1.379 -11.948 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.416 4.318 -13.495 1.00 0.00 H new ATOM 600 N SER A 40 -3.338 1.994 -9.046 1.00 0.00 N ATOM 601 CA SER A 40 -3.550 1.129 -7.852 1.00 0.00 C ATOM 602 C SER A 40 -4.882 1.476 -7.187 1.00 0.00 C ATOM 603 O SER A 40 -5.064 1.278 -6.003 1.00 0.00 O ATOM 604 CB SER A 40 -2.387 1.448 -6.917 1.00 0.00 C ATOM 605 OG SER A 40 -1.829 0.235 -6.431 1.00 0.00 O ATOM 0 H SER A 40 -2.860 2.877 -8.864 1.00 0.00 H new ATOM 0 HA SER A 40 -3.584 0.070 -8.108 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.628 2.025 -7.446 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.732 2.062 -6.085 1.00 0.00 H new ATOM 0 HG SER A 40 -0.873 0.362 -6.256 1.00 0.00 H new ATOM 611 N ALA A 41 -5.813 1.996 -7.939 1.00 0.00 N ATOM 612 CA ALA A 41 -7.133 2.361 -7.347 1.00 0.00 C ATOM 613 C ALA A 41 -8.042 1.131 -7.228 1.00 0.00 C ATOM 614 O ALA A 41 -9.240 1.216 -7.413 1.00 0.00 O ATOM 615 CB ALA A 41 -7.733 3.373 -8.324 1.00 0.00 C ATOM 0 H ALA A 41 -5.718 2.184 -8.937 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.028 2.765 -6.340 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.709 3.694 -7.961 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.073 4.237 -8.404 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.844 2.910 -9.305 1.00 0.00 H new ATOM 621 N LYS A 42 -7.489 -0.010 -6.910 1.00 0.00 N ATOM 622 CA LYS A 42 -8.329 -1.232 -6.766 1.00 0.00 C ATOM 623 C LYS A 42 -7.733 -2.154 -5.700 1.00 0.00 C ATOM 624 O LYS A 42 -6.555 -2.106 -5.407 1.00 0.00 O ATOM 625 CB LYS A 42 -8.305 -1.915 -8.137 1.00 0.00 C ATOM 626 CG LYS A 42 -9.403 -1.324 -9.023 1.00 0.00 C ATOM 627 CD LYS A 42 -10.496 -2.372 -9.241 1.00 0.00 C ATOM 628 CE LYS A 42 -11.841 -1.675 -9.452 1.00 0.00 C ATOM 629 NZ LYS A 42 -12.006 -1.596 -10.931 1.00 0.00 N ATOM 0 H LYS A 42 -6.492 -0.147 -6.744 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.346 -0.992 -6.456 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.331 -1.777 -8.606 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.454 -2.989 -8.023 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.824 -0.434 -8.555 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.985 -1.013 -9.981 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.255 -2.989 -10.107 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.552 -3.039 -8.380 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.654 -2.238 -8.994 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.847 -0.683 -9.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.908 -1.129 -11.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.222 -1.048 -11.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.004 -2.555 -11.332 1.00 0.00 H new ATOM 643 N ASN A 43 -8.545 -2.992 -5.122 1.00 0.00 N ATOM 644 CA ASN A 43 -8.046 -3.929 -4.073 1.00 0.00 C ATOM 645 C ASN A 43 -9.134 -4.953 -3.737 1.00 0.00 C ATOM 646 O ASN A 43 -10.295 -4.749 -4.033 1.00 0.00 O ATOM 647 CB ASN A 43 -7.709 -3.047 -2.860 1.00 0.00 C ATOM 648 CG ASN A 43 -8.760 -1.946 -2.691 1.00 0.00 C ATOM 649 OD1 ASN A 43 -8.493 -0.927 -2.083 1.00 0.00 O ATOM 650 ND2 ASN A 43 -9.947 -2.104 -3.199 1.00 0.00 N ATOM 0 H ASN A 43 -9.540 -3.070 -5.331 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.172 -4.493 -4.397 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.666 -3.658 -1.959 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.723 -2.600 -2.990 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.651 -1.374 -3.087 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -10.174 -2.957 -3.709 1.00 0.00 H new ATOM 657 N ALA A 44 -8.784 -6.059 -3.136 1.00 0.00 N ATOM 658 CA ALA A 44 -9.827 -7.074 -2.816 1.00 0.00 C ATOM 659 C ALA A 44 -9.357 -8.021 -1.710 1.00 0.00 C ATOM 660 O ALA A 44 -8.176 -8.198 -1.485 1.00 0.00 O ATOM 661 CB ALA A 44 -10.031 -7.846 -4.119 1.00 0.00 C ATOM 0 H ALA A 44 -7.833 -6.301 -2.856 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.744 -6.609 -2.454 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.787 -8.617 -3.971 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -10.360 -7.161 -4.900 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.092 -8.312 -4.417 1.00 0.00 H new ATOM 667 N LEU A 45 -10.283 -8.642 -1.031 1.00 0.00 N ATOM 668 CA LEU A 45 -9.905 -9.594 0.050 1.00 0.00 C ATOM 669 C LEU A 45 -9.452 -10.914 -0.571 1.00 0.00 C ATOM 670 O LEU A 45 -9.742 -11.200 -1.715 1.00 0.00 O ATOM 671 CB LEU A 45 -11.182 -9.797 0.865 1.00 0.00 C ATOM 672 CG LEU A 45 -10.817 -10.132 2.310 1.00 0.00 C ATOM 673 CD1 LEU A 45 -11.580 -9.207 3.258 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.197 -11.584 2.605 1.00 0.00 C ATOM 0 H LEU A 45 -11.286 -8.530 -1.179 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.087 -9.225 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.794 -8.895 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -11.777 -10.602 0.433 1.00 0.00 H new ATOM 0 HG LEU A 45 -9.745 -9.996 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -11.319 -9.447 4.289 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.314 -8.171 3.048 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.652 -9.343 3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -10.938 -11.826 3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.269 -11.716 2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.655 -12.246 1.930 1.00 0.00 H new ATOM 686 N THR A 46 -8.743 -11.724 0.164 1.00 0.00 N ATOM 687 CA THR A 46 -8.282 -13.020 -0.409 1.00 0.00 C ATOM 688 C THR A 46 -8.722 -14.183 0.483 1.00 0.00 C ATOM 689 O THR A 46 -8.779 -14.053 1.689 1.00 0.00 O ATOM 690 CB THR A 46 -6.756 -12.918 -0.441 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.275 -12.591 0.854 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.333 -11.830 -1.431 1.00 0.00 C ATOM 0 H THR A 46 -8.464 -11.548 1.129 1.00 0.00 H new ATOM 0 HA THR A 46 -8.701 -13.204 -1.398 1.00 0.00 H new ATOM 0 HB THR A 46 -6.338 -13.875 -0.754 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.297 -12.527 0.833 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.245 -11.760 -1.452 1.00 0.00 H new ATOM 0 HG22 THR A 46 -6.699 -12.081 -2.426 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.753 -10.873 -1.121 1.00 0.00 H new ATOM 700 N PRO A 47 -9.012 -15.290 -0.145 1.00 0.00 N ATOM 701 CA PRO A 47 -9.441 -16.498 0.602 1.00 0.00 C ATOM 702 C PRO A 47 -8.250 -17.084 1.362 1.00 0.00 C ATOM 703 O PRO A 47 -8.407 -17.807 2.325 1.00 0.00 O ATOM 704 CB PRO A 47 -9.919 -17.447 -0.493 1.00 0.00 C ATOM 705 CG PRO A 47 -9.199 -17.007 -1.728 1.00 0.00 C ATOM 706 CD PRO A 47 -8.965 -15.524 -1.592 1.00 0.00 C ATOM 0 HA PRO A 47 -10.215 -16.302 1.345 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.685 -18.483 -0.247 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.999 -17.387 -0.623 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.254 -17.539 -1.834 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.789 -17.225 -2.618 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -8.003 -15.231 -2.013 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.730 -14.949 -2.115 1.00 0.00 H new ATOM 714 N SER A 48 -7.057 -16.763 0.939 1.00 0.00 N ATOM 715 CA SER A 48 -5.851 -17.284 1.639 1.00 0.00 C ATOM 716 C SER A 48 -5.782 -16.692 3.049 1.00 0.00 C ATOM 717 O SER A 48 -5.036 -17.146 3.892 1.00 0.00 O ATOM 718 CB SER A 48 -4.669 -16.804 0.797 1.00 0.00 C ATOM 719 OG SER A 48 -3.486 -17.458 1.236 1.00 0.00 O ATOM 0 H SER A 48 -6.867 -16.161 0.138 1.00 0.00 H new ATOM 0 HA SER A 48 -5.859 -18.369 1.742 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.847 -17.018 -0.257 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.557 -15.724 0.889 1.00 0.00 H new ATOM 0 HG SER A 48 -2.725 -17.154 0.698 1.00 0.00 H new ATOM 725 N SER A 49 -6.564 -15.679 3.305 1.00 0.00 N ATOM 726 CA SER A 49 -6.559 -15.046 4.653 1.00 0.00 C ATOM 727 C SER A 49 -7.895 -14.338 4.900 1.00 0.00 C ATOM 728 O SER A 49 -8.934 -14.780 4.450 1.00 0.00 O ATOM 729 CB SER A 49 -5.416 -14.034 4.608 1.00 0.00 C ATOM 730 OG SER A 49 -4.517 -14.386 3.565 1.00 0.00 O ATOM 0 H SER A 49 -7.209 -15.261 2.634 1.00 0.00 H new ATOM 0 HA SER A 49 -6.427 -15.772 5.455 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.809 -13.031 4.441 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.893 -14.016 5.564 1.00 0.00 H new ATOM 0 HG SER A 49 -3.783 -13.737 3.533 1.00 0.00 H new ATOM 736 N LYS A 50 -7.877 -13.241 5.604 1.00 0.00 N ATOM 737 CA LYS A 50 -9.146 -12.503 5.872 1.00 0.00 C ATOM 738 C LYS A 50 -8.874 -10.998 5.910 1.00 0.00 C ATOM 739 O LYS A 50 -9.268 -10.307 6.828 1.00 0.00 O ATOM 740 CB LYS A 50 -9.622 -13.004 7.238 1.00 0.00 C ATOM 741 CG LYS A 50 -8.556 -12.706 8.295 1.00 0.00 C ATOM 742 CD LYS A 50 -8.764 -13.627 9.500 1.00 0.00 C ATOM 743 CE LYS A 50 -9.615 -12.913 10.553 1.00 0.00 C ATOM 744 NZ LYS A 50 -10.059 -13.989 11.483 1.00 0.00 N ATOM 0 H LYS A 50 -7.039 -12.822 6.006 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.897 -12.672 5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.561 -12.520 7.507 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -9.817 -14.076 7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.561 -12.856 7.876 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.617 -11.663 8.606 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.254 -14.548 9.186 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.801 -13.908 9.926 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.038 -12.151 11.077 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.467 -12.409 10.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.649 -13.577 12.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -10.612 -14.696 10.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.227 -14.446 11.907 1.00 0.00 H new ATOM 758 N LYS A 51 -8.200 -10.487 4.916 1.00 0.00 N ATOM 759 CA LYS A 51 -7.896 -9.028 4.889 1.00 0.00 C ATOM 760 C LYS A 51 -7.991 -8.499 3.458 1.00 0.00 C ATOM 761 O LYS A 51 -7.765 -9.227 2.509 1.00 0.00 O ATOM 762 CB LYS A 51 -6.459 -8.910 5.403 1.00 0.00 C ATOM 763 CG LYS A 51 -6.414 -9.251 6.893 1.00 0.00 C ATOM 764 CD LYS A 51 -4.989 -9.655 7.281 1.00 0.00 C ATOM 765 CE LYS A 51 -4.902 -9.839 8.798 1.00 0.00 C ATOM 766 NZ LYS A 51 -3.473 -10.161 9.065 1.00 0.00 N ATOM 0 H LYS A 51 -7.846 -11.018 4.120 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.595 -8.451 5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.807 -9.583 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.086 -7.899 5.240 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.734 -8.392 7.483 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.106 -10.064 7.112 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.712 -10.580 6.776 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.283 -8.891 6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.208 -8.934 9.324 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.557 -10.641 9.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.334 -10.301 10.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.212 -11.030 8.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.873 -9.376 8.738 1.00 0.00 H new ATOM 780 N PRO A 52 -8.315 -7.239 3.349 1.00 0.00 N ATOM 781 CA PRO A 52 -8.430 -6.596 2.021 1.00 0.00 C ATOM 782 C PRO A 52 -7.034 -6.310 1.464 1.00 0.00 C ATOM 783 O PRO A 52 -6.357 -5.397 1.896 1.00 0.00 O ATOM 784 CB PRO A 52 -9.182 -5.300 2.313 1.00 0.00 C ATOM 785 CG PRO A 52 -8.899 -4.997 3.752 1.00 0.00 C ATOM 786 CD PRO A 52 -8.606 -6.306 4.444 1.00 0.00 C ATOM 0 HA PRO A 52 -8.939 -7.212 1.279 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -8.840 -4.492 1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.251 -5.417 2.138 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.051 -4.318 3.841 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.753 -4.502 4.214 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.759 -6.215 5.125 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -9.457 -6.642 5.037 1.00 0.00 H new ATOM 794 N VAL A 53 -6.592 -7.087 0.513 1.00 0.00 N ATOM 795 CA VAL A 53 -5.235 -6.863 -0.061 1.00 0.00 C ATOM 796 C VAL A 53 -5.284 -5.766 -1.124 1.00 0.00 C ATOM 797 O VAL A 53 -6.181 -5.719 -1.942 1.00 0.00 O ATOM 798 CB VAL A 53 -4.840 -8.199 -0.691 1.00 0.00 C ATOM 799 CG1 VAL A 53 -3.573 -8.016 -1.531 1.00 0.00 C ATOM 800 CG2 VAL A 53 -4.569 -9.222 0.415 1.00 0.00 C ATOM 0 H VAL A 53 -7.111 -7.866 0.109 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.519 -6.542 0.695 1.00 0.00 H new ATOM 0 HB VAL A 53 -5.651 -8.552 -1.328 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.293 -8.969 -1.979 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -3.761 -7.286 -2.318 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -2.762 -7.662 -0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.287 -10.175 -0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -3.758 -8.865 1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.469 -9.355 1.016 1.00 0.00 H new ATOM 810 N ARG A 54 -4.322 -4.887 -1.121 1.00 0.00 N ATOM 811 CA ARG A 54 -4.308 -3.797 -2.134 1.00 0.00 C ATOM 812 C ARG A 54 -3.702 -4.314 -3.437 1.00 0.00 C ATOM 813 O ARG A 54 -2.558 -4.723 -3.476 1.00 0.00 O ATOM 814 CB ARG A 54 -3.428 -2.704 -1.529 1.00 0.00 C ATOM 815 CG ARG A 54 -4.260 -1.440 -1.323 1.00 0.00 C ATOM 816 CD ARG A 54 -5.165 -1.615 -0.100 1.00 0.00 C ATOM 817 NE ARG A 54 -6.059 -0.424 -0.109 1.00 0.00 N ATOM 818 CZ ARG A 54 -6.689 -0.068 0.977 1.00 0.00 C ATOM 819 NH1 ARG A 54 -6.640 -0.825 2.041 1.00 0.00 N ATOM 820 NH2 ARG A 54 -7.368 1.047 1.001 1.00 0.00 N ATOM 0 H ARG A 54 -3.545 -4.876 -0.461 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.307 -3.428 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.014 -3.040 -0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.585 -2.495 -2.187 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.605 -0.580 -1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.863 -1.241 -2.209 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.739 -2.540 -0.163 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.581 -1.664 0.819 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.179 0.115 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.109 -1.696 2.023 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -7.133 -0.545 2.889 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.406 1.639 0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.861 1.326 1.849 1.00 0.00 H new ATOM 834 N VAL A 55 -4.451 -4.311 -4.507 1.00 0.00 N ATOM 835 CA VAL A 55 -3.881 -4.819 -5.791 1.00 0.00 C ATOM 836 C VAL A 55 -4.331 -3.958 -6.974 1.00 0.00 C ATOM 837 O VAL A 55 -5.423 -3.425 -6.990 1.00 0.00 O ATOM 838 CB VAL A 55 -4.419 -6.244 -5.933 1.00 0.00 C ATOM 839 CG1 VAL A 55 -4.199 -7.007 -4.627 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.916 -6.194 -6.246 1.00 0.00 C ATOM 0 H VAL A 55 -5.417 -3.985 -4.550 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.791 -4.788 -5.785 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.893 -6.751 -6.742 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.583 -8.022 -4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.133 -7.043 -4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.724 -6.501 -3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.301 -7.209 -6.347 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.440 -5.687 -5.436 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.075 -5.651 -7.178 1.00 0.00 H new ATOM 850 N CYS A 56 -3.492 -3.823 -7.967 1.00 0.00 N ATOM 851 CA CYS A 56 -3.865 -3.002 -9.155 1.00 0.00 C ATOM 852 C CYS A 56 -5.065 -3.626 -9.874 1.00 0.00 C ATOM 853 O CYS A 56 -5.476 -4.728 -9.574 1.00 0.00 O ATOM 854 CB CYS A 56 -2.632 -3.018 -10.059 1.00 0.00 C ATOM 855 SG CYS A 56 -2.191 -4.729 -10.456 1.00 0.00 S ATOM 0 H CYS A 56 -2.565 -4.246 -8.006 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.151 -1.987 -8.878 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.833 -2.462 -10.975 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.798 -2.523 -9.562 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.546 -5.507 -9.477 1.00 0.00 H new ATOM 861 N ASP A 57 -5.629 -2.926 -10.819 1.00 0.00 N ATOM 862 CA ASP A 57 -6.805 -3.472 -11.556 1.00 0.00 C ATOM 863 C ASP A 57 -6.533 -4.902 -12.032 1.00 0.00 C ATOM 864 O ASP A 57 -7.199 -5.837 -11.633 1.00 0.00 O ATOM 865 CB ASP A 57 -6.986 -2.540 -12.754 1.00 0.00 C ATOM 866 CG ASP A 57 -8.139 -1.574 -12.479 1.00 0.00 C ATOM 867 OD1 ASP A 57 -7.920 -0.605 -11.771 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.224 -1.821 -12.980 1.00 0.00 O ATOM 0 H ASP A 57 -5.326 -1.998 -11.114 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.694 -3.516 -10.927 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.067 -1.983 -12.937 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.191 -3.121 -13.653 1.00 0.00 H new ATOM 873 N ALA A 58 -5.567 -5.075 -12.893 1.00 0.00 N ATOM 874 CA ALA A 58 -5.258 -6.440 -13.411 1.00 0.00 C ATOM 875 C ALA A 58 -5.351 -7.484 -12.293 1.00 0.00 C ATOM 876 O ALA A 58 -5.818 -8.585 -12.502 1.00 0.00 O ATOM 877 CB ALA A 58 -3.830 -6.354 -13.937 1.00 0.00 C ATOM 0 H ALA A 58 -4.977 -4.329 -13.261 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.964 -6.746 -14.183 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.530 -7.323 -14.336 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.778 -5.605 -14.727 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.159 -6.073 -13.125 1.00 0.00 H new ATOM 883 N CYS A 59 -4.917 -7.152 -11.108 1.00 0.00 N ATOM 884 CA CYS A 59 -4.992 -8.139 -9.990 1.00 0.00 C ATOM 885 C CYS A 59 -6.422 -8.205 -9.453 1.00 0.00 C ATOM 886 O CYS A 59 -6.994 -9.267 -9.301 1.00 0.00 O ATOM 887 CB CYS A 59 -4.043 -7.604 -8.917 1.00 0.00 C ATOM 888 SG CYS A 59 -2.334 -7.909 -9.423 1.00 0.00 S ATOM 0 H CYS A 59 -4.516 -6.246 -10.865 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.717 -9.145 -10.306 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.206 -6.536 -8.771 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.244 -8.090 -7.962 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.916 -6.921 -10.158 1.00 0.00 H new ATOM 894 N PHE A 60 -7.001 -7.075 -9.167 1.00 0.00 N ATOM 895 CA PHE A 60 -8.390 -7.058 -8.642 1.00 0.00 C ATOM 896 C PHE A 60 -9.293 -7.985 -9.465 1.00 0.00 C ATOM 897 O PHE A 60 -10.110 -8.704 -8.925 1.00 0.00 O ATOM 898 CB PHE A 60 -8.841 -5.607 -8.790 1.00 0.00 C ATOM 899 CG PHE A 60 -10.248 -5.473 -8.274 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.487 -5.491 -6.897 1.00 0.00 C ATOM 901 CD2 PHE A 60 -11.312 -5.334 -9.171 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.793 -5.372 -6.413 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.620 -5.217 -8.689 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.862 -5.234 -7.308 1.00 0.00 C ATOM 0 H PHE A 60 -6.568 -6.158 -9.275 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.443 -7.407 -7.611 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -8.173 -4.947 -8.236 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.794 -5.303 -9.836 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.663 -5.597 -6.207 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -11.124 -5.317 -10.234 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.978 -5.386 -5.349 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -13.443 -5.114 -9.380 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.871 -5.141 -6.935 1.00 0.00 H new ATOM 914 N ASN A 61 -9.161 -7.971 -10.764 1.00 0.00 N ATOM 915 CA ASN A 61 -10.027 -8.850 -11.606 1.00 0.00 C ATOM 916 C ASN A 61 -9.639 -10.320 -11.425 1.00 0.00 C ATOM 917 O ASN A 61 -10.485 -11.191 -11.381 1.00 0.00 O ATOM 918 CB ASN A 61 -9.786 -8.398 -13.047 1.00 0.00 C ATOM 919 CG ASN A 61 -8.296 -8.443 -13.361 1.00 0.00 C ATOM 920 OD1 ASN A 61 -7.644 -7.424 -13.373 1.00 0.00 O ATOM 921 ND2 ASN A 61 -7.730 -9.589 -13.630 1.00 0.00 N ATOM 0 H ASN A 61 -8.496 -7.393 -11.277 1.00 0.00 H new ATOM 0 HA ASN A 61 -11.078 -8.769 -11.330 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -10.332 -9.043 -13.736 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.166 -7.386 -13.189 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -6.735 -9.627 -13.851 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.283 -10.446 -13.619 1.00 0.00 H new ATOM 928 N ASP A 62 -8.372 -10.608 -11.317 1.00 0.00 N ATOM 929 CA ASP A 62 -7.953 -12.027 -11.138 1.00 0.00 C ATOM 930 C ASP A 62 -8.520 -12.577 -9.826 1.00 0.00 C ATOM 931 O ASP A 62 -8.878 -13.733 -9.730 1.00 0.00 O ATOM 932 CB ASP A 62 -6.425 -11.995 -11.092 1.00 0.00 C ATOM 933 CG ASP A 62 -5.872 -13.300 -11.668 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.349 -14.349 -11.271 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.981 -13.226 -12.498 1.00 0.00 O ATOM 0 H ASP A 62 -7.613 -9.928 -11.345 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.317 -12.669 -11.940 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.051 -11.145 -11.663 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.084 -11.864 -10.065 1.00 0.00 H new ATOM 940 N LEU A 63 -8.607 -11.755 -8.817 1.00 0.00 N ATOM 941 CA LEU A 63 -9.155 -12.232 -7.514 1.00 0.00 C ATOM 942 C LEU A 63 -10.666 -12.439 -7.626 1.00 0.00 C ATOM 943 O LEU A 63 -11.202 -13.436 -7.185 1.00 0.00 O ATOM 944 CB LEU A 63 -8.845 -11.116 -6.517 1.00 0.00 C ATOM 945 CG LEU A 63 -7.365 -11.166 -6.141 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.794 -9.747 -6.128 1.00 0.00 C ATOM 947 CD2 LEU A 63 -7.215 -11.789 -4.751 1.00 0.00 C ATOM 0 H LEU A 63 -8.323 -10.775 -8.837 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.720 -13.184 -7.208 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.088 -10.147 -6.952 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.462 -11.229 -5.625 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.824 -11.768 -6.871 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.738 -9.782 -5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.903 -9.302 -7.117 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.334 -9.144 -5.398 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.160 -11.826 -4.481 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.756 -11.186 -4.022 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -7.623 -12.800 -4.759 1.00 0.00 H new ATOM 959 N GLN A 64 -11.356 -11.501 -8.212 1.00 0.00 N ATOM 960 CA GLN A 64 -12.833 -11.637 -8.355 1.00 0.00 C ATOM 961 C GLN A 64 -13.168 -12.522 -9.557 1.00 0.00 C ATOM 962 O GLN A 64 -14.316 -12.697 -9.910 1.00 0.00 O ATOM 963 CB GLN A 64 -13.335 -10.214 -8.583 1.00 0.00 C ATOM 964 CG GLN A 64 -12.865 -9.320 -7.434 1.00 0.00 C ATOM 965 CD GLN A 64 -14.073 -8.625 -6.803 1.00 0.00 C ATOM 966 OE1 GLN A 64 -14.548 -9.034 -5.762 1.00 0.00 O ATOM 967 NE2 GLN A 64 -14.592 -7.586 -7.395 1.00 0.00 N ATOM 0 H GLN A 64 -10.960 -10.644 -8.599 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.294 -12.100 -7.482 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.960 -9.832 -9.533 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -14.423 -10.206 -8.643 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -12.343 -9.916 -6.686 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -12.156 -8.578 -7.802 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.192 -7.244 -8.269 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.398 -7.115 -6.984 1.00 0.00 H new ATOM 976 N GLY A 65 -12.173 -13.079 -10.190 1.00 0.00 N ATOM 977 CA GLY A 65 -12.436 -13.951 -11.370 1.00 0.00 C ATOM 978 C GLY A 65 -12.769 -15.368 -10.898 1.00 0.00 C ATOM 979 O GLY A 65 -12.035 -16.276 -11.253 1.00 0.00 O ATOM 980 OXT GLY A 65 -13.751 -15.522 -10.192 1.00 0.00 O ATOM 0 H GLY A 65 -11.190 -12.968 -9.942 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -13.263 -13.548 -11.955 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.563 -13.970 -12.022 1.00 0.00 H new