USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 483 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 20 HIS : no HD1:sc= -0.0586 X(o=-0.37,f=-0.25) USER MOD Set 1.2: A 21 SER OG : rot 180:sc= -0.313 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 159:sc= -0.0866 (180deg=-0.54) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.098 K(o=-0.098,f=-0.77) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 45 GLN : amide:sc= -0.845 K(o=-0.85,f=-4.8!) USER MOD Single : A 47 LYS NZ :NH3+ 133:sc= 1.15 (180deg=-0.0459) USER MOD Single : A 56 LYS NZ :NH3+ -138:sc= -0.187 (180deg=-0.948) USER MOD Single : A 59 HIS : no HD1:sc= -3.63! C(o=-3.6!,f=-3.1!) USER MOD Single : A 61 MET CE :methyl -165:sc= -0.566 (180deg=-0.959) USER MOD Single : A 67 CYS SG : rot 42:sc= 1.12 USER MOD Single : A 69 HIS : no HD1:sc= -0.662 K(o=-0.66,f=-0.015) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=-0.0066) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.244 -8.827 6.239 1.00 0.00 N ATOM 9 CA ILE A 13 1.033 -7.630 7.038 1.00 0.00 C ATOM 10 C ILE A 13 -0.209 -6.886 6.572 1.00 0.00 C ATOM 11 O ILE A 13 -0.566 -6.919 5.389 1.00 0.00 O ATOM 12 CB ILE A 13 2.229 -6.653 6.996 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.418 -6.089 5.589 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.507 -7.325 7.471 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.438 -4.978 5.524 1.00 0.00 C ATOM 0 HA ILE A 13 0.914 -7.977 8.064 1.00 0.00 H new ATOM 0 HB ILE A 13 2.007 -5.830 7.675 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.724 -6.894 4.920 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.461 -5.717 5.223 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.330 -6.612 7.430 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.377 -7.670 8.497 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.732 -8.176 6.828 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.524 -4.622 4.497 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.123 -4.157 6.167 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.405 -5.352 5.860 1.00 0.00 H new ATOM 27 N ASP A 14 -0.850 -6.211 7.505 1.00 0.00 N ATOM 28 CA ASP A 14 -2.032 -5.418 7.224 1.00 0.00 C ATOM 29 C ASP A 14 -1.721 -3.952 7.487 1.00 0.00 C ATOM 30 O ASP A 14 -1.612 -3.528 8.639 1.00 0.00 O ATOM 31 CB ASP A 14 -3.207 -5.885 8.093 1.00 0.00 C ATOM 32 CG ASP A 14 -3.808 -7.195 7.613 1.00 0.00 C ATOM 33 OD1 ASP A 14 -3.185 -8.259 7.816 1.00 0.00 O ATOM 34 OD2 ASP A 14 -4.906 -7.164 7.018 1.00 0.00 O ATOM 0 H ASP A 14 -0.565 -6.196 8.484 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.316 -5.544 6.179 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.868 -6.001 9.122 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.979 -5.116 8.096 1.00 0.00 H new ATOM 39 N VAL A 15 -1.556 -3.187 6.421 1.00 0.00 N ATOM 40 CA VAL A 15 -1.122 -1.798 6.537 1.00 0.00 C ATOM 41 C VAL A 15 -2.253 -0.818 6.261 1.00 0.00 C ATOM 42 O VAL A 15 -2.918 -0.892 5.231 1.00 0.00 O ATOM 43 CB VAL A 15 0.054 -1.479 5.592 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.375 -1.563 6.337 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.069 -2.423 4.405 1.00 0.00 C ATOM 0 H VAL A 15 -1.715 -3.501 5.464 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.794 -1.679 7.570 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.080 -0.462 5.223 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.193 -1.335 5.654 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.376 -0.845 7.157 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.505 -2.569 6.735 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.908 -2.176 3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.173 -3.449 4.758 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.863 -2.323 3.849 1.00 0.00 H new ATOM 55 N PRO A 16 -2.475 0.120 7.188 1.00 0.00 N ATOM 56 CA PRO A 16 -3.479 1.172 7.032 1.00 0.00 C ATOM 57 C PRO A 16 -3.082 2.187 5.962 1.00 0.00 C ATOM 58 O PRO A 16 -2.073 2.882 6.091 1.00 0.00 O ATOM 59 CB PRO A 16 -3.529 1.849 8.410 1.00 0.00 C ATOM 60 CG PRO A 16 -2.744 0.971 9.327 1.00 0.00 C ATOM 61 CD PRO A 16 -1.769 0.226 8.466 1.00 0.00 C ATOM 0 HA PRO A 16 -4.439 0.766 6.713 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.102 2.851 8.368 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.557 1.955 8.756 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.224 1.562 10.081 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.399 0.281 9.859 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.827 0.765 8.364 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.532 -0.754 8.879 1.00 0.00 H new ATOM 69 N VAL A 17 -3.874 2.255 4.906 1.00 0.00 N ATOM 70 CA VAL A 17 -3.639 3.205 3.834 1.00 0.00 C ATOM 71 C VAL A 17 -4.859 4.114 3.650 1.00 0.00 C ATOM 72 O VAL A 17 -5.934 3.669 3.240 1.00 0.00 O ATOM 73 CB VAL A 17 -3.270 2.495 2.503 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.344 1.505 2.081 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.025 3.512 1.397 1.00 0.00 C ATOM 0 H VAL A 17 -4.690 1.659 4.768 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.785 3.820 4.117 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.349 1.938 2.676 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.051 1.028 1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.463 0.746 2.854 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.288 2.031 1.940 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.768 2.991 0.474 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.927 4.104 1.241 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.204 4.170 1.683 1.00 0.00 H new ATOM 85 N PRO A 18 -4.707 5.402 3.990 1.00 0.00 N ATOM 86 CA PRO A 18 -5.778 6.397 3.889 1.00 0.00 C ATOM 87 C PRO A 18 -6.469 6.375 2.531 1.00 0.00 C ATOM 88 O PRO A 18 -5.821 6.459 1.490 1.00 0.00 O ATOM 89 CB PRO A 18 -5.045 7.717 4.086 1.00 0.00 C ATOM 90 CG PRO A 18 -3.869 7.371 4.929 1.00 0.00 C ATOM 91 CD PRO A 18 -3.461 5.987 4.513 1.00 0.00 C ATOM 0 HA PRO A 18 -6.572 6.216 4.614 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.737 8.145 3.132 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.681 8.454 4.576 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.056 8.081 4.776 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.124 7.402 5.988 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.679 6.011 3.754 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.071 5.414 5.354 1.00 0.00 H new ATOM 99 N ARG A 19 -7.793 6.287 2.562 1.00 0.00 N ATOM 100 CA ARG A 19 -8.601 6.122 1.355 1.00 0.00 C ATOM 101 C ARG A 19 -8.433 7.279 0.371 1.00 0.00 C ATOM 102 O ARG A 19 -8.512 7.080 -0.838 1.00 0.00 O ATOM 103 CB ARG A 19 -10.073 5.955 1.737 1.00 0.00 C ATOM 104 CG ARG A 19 -10.366 4.622 2.400 1.00 0.00 C ATOM 105 CD ARG A 19 -11.679 4.644 3.160 1.00 0.00 C ATOM 106 NE ARG A 19 -12.817 5.006 2.316 1.00 0.00 N ATOM 107 CZ ARG A 19 -14.068 5.097 2.761 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.345 4.841 4.035 1.00 0.00 N ATOM 109 NH2 ARG A 19 -15.040 5.457 1.934 1.00 0.00 N ATOM 0 H ARG A 19 -8.339 6.328 3.423 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.248 5.225 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.361 6.761 2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.688 6.053 0.842 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.398 3.839 1.642 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.555 4.371 3.084 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.856 3.662 3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.604 5.353 3.985 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.642 5.200 1.330 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.598 4.574 4.676 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.305 4.912 4.372 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.829 5.664 0.958 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.999 5.527 2.274 1.00 0.00 H new ATOM 123 N HIS A 20 -8.187 8.482 0.882 1.00 0.00 N ATOM 124 CA HIS A 20 -7.982 9.641 0.009 1.00 0.00 C ATOM 125 C HIS A 20 -6.576 9.619 -0.582 1.00 0.00 C ATOM 126 O HIS A 20 -6.299 10.266 -1.589 1.00 0.00 O ATOM 127 CB HIS A 20 -8.230 10.962 0.761 1.00 0.00 C ATOM 128 CG HIS A 20 -7.257 11.250 1.874 1.00 0.00 C ATOM 129 ND1 HIS A 20 -7.540 11.011 3.204 1.00 0.00 N ATOM 130 CD2 HIS A 20 -6.006 11.781 1.853 1.00 0.00 C ATOM 131 CE1 HIS A 20 -6.509 11.374 3.946 1.00 0.00 C ATOM 132 NE2 HIS A 20 -5.568 11.845 3.152 1.00 0.00 N ATOM 0 H HIS A 20 -8.125 8.682 1.880 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.706 9.580 -0.803 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.194 11.783 0.045 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -9.238 10.944 1.175 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.458 12.094 0.977 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.447 11.298 5.022 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.661 12.200 3.454 1.00 0.00 H new ATOM 141 N SER A 21 -5.697 8.855 0.050 1.00 0.00 N ATOM 142 CA SER A 21 -4.318 8.743 -0.395 1.00 0.00 C ATOM 143 C SER A 21 -4.172 7.568 -1.357 1.00 0.00 C ATOM 144 O SER A 21 -3.208 7.494 -2.120 1.00 0.00 O ATOM 145 CB SER A 21 -3.393 8.574 0.812 1.00 0.00 C ATOM 146 OG SER A 21 -3.551 9.651 1.724 1.00 0.00 O ATOM 0 H SER A 21 -5.917 8.301 0.877 1.00 0.00 H new ATOM 0 HA SER A 21 -4.036 9.655 -0.922 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.612 7.632 1.314 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.357 8.524 0.477 1.00 0.00 H new ATOM 0 HG SER A 21 -2.952 9.522 2.489 1.00 0.00 H new ATOM 152 N VAL A 22 -5.153 6.665 -1.324 1.00 0.00 N ATOM 153 CA VAL A 22 -5.187 5.512 -2.220 1.00 0.00 C ATOM 154 C VAL A 22 -5.152 5.965 -3.680 1.00 0.00 C ATOM 155 O VAL A 22 -4.580 5.292 -4.533 1.00 0.00 O ATOM 156 CB VAL A 22 -6.441 4.640 -1.952 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.621 3.562 -3.010 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.340 3.995 -0.587 1.00 0.00 C ATOM 0 H VAL A 22 -5.941 6.713 -0.679 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.303 4.905 -2.025 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.310 5.297 -1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.511 2.975 -2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.733 4.028 -3.989 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.748 2.910 -3.017 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.225 3.384 -0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.451 3.366 -0.547 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.272 4.769 0.177 1.00 0.00 H new ATOM 168 N GLY A 23 -5.734 7.131 -3.947 1.00 0.00 N ATOM 169 CA GLY A 23 -5.731 7.681 -5.292 1.00 0.00 C ATOM 170 C GLY A 23 -4.329 7.919 -5.829 1.00 0.00 C ATOM 171 O GLY A 23 -4.094 7.825 -7.032 1.00 0.00 O ATOM 0 H GLY A 23 -6.210 7.707 -3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.260 7.000 -5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.281 8.622 -5.296 1.00 0.00 H new ATOM 175 N VAL A 24 -3.392 8.224 -4.940 1.00 0.00 N ATOM 176 CA VAL A 24 -2.008 8.458 -5.339 1.00 0.00 C ATOM 177 C VAL A 24 -1.232 7.144 -5.349 1.00 0.00 C ATOM 178 O VAL A 24 -0.372 6.924 -6.203 1.00 0.00 O ATOM 179 CB VAL A 24 -1.308 9.468 -4.404 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.109 9.753 -4.876 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.108 10.758 -4.312 1.00 0.00 C ATOM 0 H VAL A 24 -3.564 8.315 -3.939 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.023 8.881 -6.343 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.253 9.024 -3.410 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.581 10.467 -4.201 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.683 8.827 -4.883 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.080 10.170 -5.883 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.598 11.456 -3.648 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.199 11.201 -5.304 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.101 10.543 -3.918 1.00 0.00 H new ATOM 191 N VAL A 25 -1.560 6.270 -4.400 1.00 0.00 N ATOM 192 CA VAL A 25 -0.930 4.955 -4.310 1.00 0.00 C ATOM 193 C VAL A 25 -1.304 4.118 -5.523 1.00 0.00 C ATOM 194 O VAL A 25 -0.487 3.376 -6.062 1.00 0.00 O ATOM 195 CB VAL A 25 -1.354 4.204 -3.027 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.639 2.865 -2.917 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.089 5.053 -1.795 1.00 0.00 C ATOM 0 H VAL A 25 -2.260 6.450 -3.681 1.00 0.00 H new ATOM 0 HA VAL A 25 0.149 5.109 -4.277 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.425 4.012 -3.089 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.955 2.357 -2.006 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.887 2.248 -3.781 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.438 3.029 -2.886 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.395 4.506 -0.903 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.025 5.282 -1.733 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.657 5.981 -1.864 1.00 0.00 H new ATOM 207 N ILE A 26 -2.550 4.250 -5.944 1.00 0.00 N ATOM 208 CA ILE A 26 -3.044 3.562 -7.119 1.00 0.00 C ATOM 209 C ILE A 26 -2.611 4.294 -8.383 1.00 0.00 C ATOM 210 O ILE A 26 -2.018 3.701 -9.283 1.00 0.00 O ATOM 211 CB ILE A 26 -4.586 3.437 -7.078 1.00 0.00 C ATOM 212 CG1 ILE A 26 -5.012 2.485 -5.955 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.143 2.966 -8.415 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.437 1.091 -6.096 1.00 0.00 C ATOM 0 H ILE A 26 -3.244 4.836 -5.481 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.618 2.559 -7.128 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.997 4.427 -6.878 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.701 2.903 -4.997 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.100 2.421 -5.937 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.228 2.889 -8.350 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.876 3.681 -9.193 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.724 1.990 -8.660 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.779 0.471 -5.268 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.769 0.654 -7.038 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.348 1.144 -6.084 1.00 0.00 H new ATOM 226 N GLY A 27 -2.877 5.590 -8.426 1.00 0.00 N ATOM 227 CA GLY A 27 -2.547 6.373 -9.594 1.00 0.00 C ATOM 228 C GLY A 27 -3.753 6.572 -10.480 1.00 0.00 C ATOM 229 O GLY A 27 -4.555 7.478 -10.253 1.00 0.00 O ATOM 0 H GLY A 27 -3.317 6.114 -7.669 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.156 7.343 -9.286 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.758 5.875 -10.157 1.00 0.00 H new ATOM 233 N ARG A 28 -3.881 5.726 -11.492 1.00 0.00 N ATOM 234 CA ARG A 28 -5.041 5.742 -12.372 1.00 0.00 C ATOM 235 C ARG A 28 -5.556 4.320 -12.552 1.00 0.00 C ATOM 236 O ARG A 28 -6.714 4.019 -12.266 1.00 0.00 O ATOM 237 CB ARG A 28 -4.681 6.333 -13.743 1.00 0.00 C ATOM 238 CG ARG A 28 -4.122 7.747 -13.688 1.00 0.00 C ATOM 239 CD ARG A 28 -5.105 8.714 -13.054 1.00 0.00 C ATOM 240 NE ARG A 28 -4.588 10.081 -13.028 1.00 0.00 N ATOM 241 CZ ARG A 28 -4.640 10.879 -11.962 1.00 0.00 C ATOM 242 NH1 ARG A 28 -5.088 10.416 -10.801 1.00 0.00 N ATOM 243 NH2 ARG A 28 -4.210 12.133 -12.055 1.00 0.00 N ATOM 0 H ARG A 28 -3.189 5.014 -11.725 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.812 6.365 -11.919 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.949 5.684 -14.225 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.571 6.331 -14.372 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.192 7.749 -13.120 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.880 8.082 -14.697 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.044 8.692 -13.608 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.327 8.391 -12.037 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.161 10.447 -13.879 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.394 9.446 -10.723 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.126 11.030 -9.988 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.842 12.482 -12.940 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.248 12.747 -11.241 1.00 0.00 H new ATOM 257 N SER A 29 -4.672 3.453 -13.016 1.00 0.00 N ATOM 258 CA SER A 29 -4.990 2.054 -13.245 1.00 0.00 C ATOM 259 C SER A 29 -4.512 1.188 -12.085 1.00 0.00 C ATOM 260 O SER A 29 -4.949 0.046 -11.917 1.00 0.00 O ATOM 261 CB SER A 29 -4.316 1.594 -14.537 1.00 0.00 C ATOM 262 OG SER A 29 -4.883 2.242 -15.666 1.00 0.00 O ATOM 0 H SER A 29 -3.710 3.701 -13.245 1.00 0.00 H new ATOM 0 HA SER A 29 -6.072 1.950 -13.326 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.248 1.807 -14.490 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.422 0.514 -14.642 1.00 0.00 H new ATOM 0 HG SER A 29 -4.434 1.933 -16.480 1.00 0.00 H new ATOM 268 N GLY A 30 -3.622 1.744 -11.285 1.00 0.00 N ATOM 269 CA GLY A 30 -2.983 0.977 -10.240 1.00 0.00 C ATOM 270 C GLY A 30 -1.527 0.755 -10.564 1.00 0.00 C ATOM 271 O GLY A 30 -0.855 -0.068 -9.953 1.00 0.00 O ATOM 0 H GLY A 30 -3.328 2.719 -11.340 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.074 1.501 -9.288 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.487 0.017 -10.125 1.00 0.00 H new ATOM 275 N GLU A 31 -1.039 1.530 -11.516 1.00 0.00 N ATOM 276 CA GLU A 31 0.310 1.384 -12.024 1.00 0.00 C ATOM 277 C GLU A 31 1.330 1.904 -11.019 1.00 0.00 C ATOM 278 O GLU A 31 2.495 1.500 -11.040 1.00 0.00 O ATOM 279 CB GLU A 31 0.464 2.113 -13.367 1.00 0.00 C ATOM 280 CG GLU A 31 0.050 3.581 -13.348 1.00 0.00 C ATOM 281 CD GLU A 31 -1.453 3.784 -13.341 1.00 0.00 C ATOM 282 OE1 GLU A 31 -2.051 3.853 -14.429 1.00 0.00 O ATOM 283 OE2 GLU A 31 -2.045 3.869 -12.248 1.00 0.00 O ATOM 0 H GLU A 31 -1.570 2.280 -11.959 1.00 0.00 H new ATOM 0 HA GLU A 31 0.497 0.322 -12.181 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.505 2.048 -13.683 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -0.130 1.592 -14.118 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.478 4.060 -12.467 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.472 4.081 -14.220 1.00 0.00 H new ATOM 290 N MET A 32 0.900 2.793 -10.133 1.00 0.00 N ATOM 291 CA MET A 32 1.790 3.305 -9.103 1.00 0.00 C ATOM 292 C MET A 32 2.025 2.239 -8.042 1.00 0.00 C ATOM 293 O MET A 32 3.138 2.075 -7.543 1.00 0.00 O ATOM 294 CB MET A 32 1.228 4.572 -8.461 1.00 0.00 C ATOM 295 CG MET A 32 2.175 5.207 -7.458 1.00 0.00 C ATOM 296 SD MET A 32 3.690 5.819 -8.228 1.00 0.00 S ATOM 297 CE MET A 32 4.554 6.464 -6.798 1.00 0.00 C ATOM 0 H MET A 32 -0.048 3.170 -10.107 1.00 0.00 H new ATOM 0 HA MET A 32 2.739 3.561 -9.573 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.999 5.296 -9.243 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.289 4.333 -7.962 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.668 6.031 -6.956 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.431 4.476 -6.691 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.513 6.879 -7.109 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.954 7.246 -6.332 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.722 5.660 -6.081 1.00 0.00 H new ATOM 307 N ILE A 33 0.975 1.498 -7.713 1.00 0.00 N ATOM 308 CA ILE A 33 1.102 0.418 -6.750 1.00 0.00 C ATOM 309 C ILE A 33 1.755 -0.790 -7.420 1.00 0.00 C ATOM 310 O ILE A 33 2.353 -1.635 -6.754 1.00 0.00 O ATOM 311 CB ILE A 33 -0.258 0.032 -6.113 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.034 -0.709 -4.794 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.097 -0.820 -7.054 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.317 -1.056 -4.077 1.00 0.00 C ATOM 0 H ILE A 33 0.038 1.624 -8.095 1.00 0.00 H new ATOM 0 HA ILE A 33 1.736 0.767 -5.935 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.806 0.954 -5.920 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.523 -1.625 -4.990 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.584 -0.094 -4.140 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.042 -1.071 -6.573 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.293 -0.264 -7.971 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.558 -1.736 -7.293 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.085 -1.580 -3.150 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.866 -0.142 -3.850 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.927 -1.697 -4.713 1.00 0.00 H new ATOM 326 N LYS A 34 1.657 -0.850 -8.749 1.00 0.00 N ATOM 327 CA LYS A 34 2.398 -1.842 -9.520 1.00 0.00 C ATOM 328 C LYS A 34 3.890 -1.582 -9.375 1.00 0.00 C ATOM 329 O LYS A 34 4.685 -2.515 -9.284 1.00 0.00 O ATOM 330 CB LYS A 34 2.010 -1.813 -11.005 1.00 0.00 C ATOM 331 CG LYS A 34 0.608 -2.325 -11.307 1.00 0.00 C ATOM 332 CD LYS A 34 0.349 -3.671 -10.649 1.00 0.00 C ATOM 333 CE LYS A 34 -0.950 -4.290 -11.136 1.00 0.00 C ATOM 334 NZ LYS A 34 -0.922 -4.545 -12.601 1.00 0.00 N ATOM 0 H LYS A 34 1.075 -0.227 -9.308 1.00 0.00 H new ATOM 0 HA LYS A 34 2.149 -2.829 -9.130 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.094 -0.789 -11.368 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.729 -2.410 -11.566 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.128 -1.601 -10.957 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.478 -2.416 -12.385 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.177 -4.347 -10.863 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.310 -3.546 -9.567 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.128 -5.226 -10.607 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.781 -3.626 -10.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.634 -5.264 -12.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.134 -3.664 -13.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.021 -4.886 -12.876 1.00 0.00 H new ATOM 348 N LYS A 35 4.256 -0.303 -9.358 1.00 0.00 N ATOM 349 CA LYS A 35 5.629 0.103 -9.095 1.00 0.00 C ATOM 350 C LYS A 35 6.077 -0.439 -7.745 1.00 0.00 C ATOM 351 O LYS A 35 7.151 -1.019 -7.627 1.00 0.00 O ATOM 352 CB LYS A 35 5.752 1.641 -9.146 1.00 0.00 C ATOM 353 CG LYS A 35 7.091 2.197 -8.665 1.00 0.00 C ATOM 354 CD LYS A 35 7.109 2.405 -7.153 1.00 0.00 C ATOM 355 CE LYS A 35 8.494 2.771 -6.639 1.00 0.00 C ATOM 356 NZ LYS A 35 8.914 4.134 -7.057 1.00 0.00 N ATOM 0 H LYS A 35 3.615 0.472 -9.525 1.00 0.00 H new ATOM 0 HA LYS A 35 6.280 -0.310 -9.865 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.586 1.970 -10.172 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.957 2.075 -8.540 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.891 1.513 -8.947 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.291 3.145 -9.165 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.405 3.194 -6.888 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.769 1.495 -6.659 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.502 2.709 -5.551 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.218 2.043 -7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.863 4.335 -6.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.933 4.188 -8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.240 4.834 -6.686 1.00 0.00 H new ATOM 370 N ILE A 36 5.235 -0.260 -6.734 1.00 0.00 N ATOM 371 CA ILE A 36 5.541 -0.727 -5.388 1.00 0.00 C ATOM 372 C ILE A 36 5.707 -2.247 -5.369 1.00 0.00 C ATOM 373 O ILE A 36 6.690 -2.774 -4.838 1.00 0.00 O ATOM 374 CB ILE A 36 4.427 -0.328 -4.399 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.101 1.166 -4.529 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.840 -0.670 -2.975 1.00 0.00 C ATOM 377 CD1 ILE A 36 2.955 1.614 -3.648 1.00 0.00 C ATOM 0 H ILE A 36 4.332 0.207 -6.822 1.00 0.00 H new ATOM 0 HA ILE A 36 6.475 -0.257 -5.082 1.00 0.00 H new ATOM 0 HB ILE A 36 3.527 -0.893 -4.641 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.989 1.746 -4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.858 1.387 -5.568 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.045 -0.383 -2.287 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.019 -1.742 -2.896 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.752 -0.130 -2.721 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.781 2.680 -3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.054 1.060 -3.913 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.203 1.425 -2.604 1.00 0.00 H new ATOM 389 N GLN A 37 4.747 -2.942 -5.968 1.00 0.00 N ATOM 390 CA GLN A 37 4.762 -4.391 -6.038 1.00 0.00 C ATOM 391 C GLN A 37 5.956 -4.916 -6.838 1.00 0.00 C ATOM 392 O GLN A 37 6.453 -6.002 -6.568 1.00 0.00 O ATOM 393 CB GLN A 37 3.454 -4.881 -6.656 1.00 0.00 C ATOM 394 CG GLN A 37 2.246 -4.709 -5.748 1.00 0.00 C ATOM 395 CD GLN A 37 0.977 -5.280 -6.351 1.00 0.00 C ATOM 396 OE1 GLN A 37 1.017 -6.248 -7.109 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.157 -4.685 -6.021 1.00 0.00 N ATOM 0 H GLN A 37 3.938 -2.513 -6.418 1.00 0.00 H new ATOM 0 HA GLN A 37 4.862 -4.777 -5.024 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.278 -4.341 -7.586 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.557 -5.935 -6.913 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.442 -5.197 -4.793 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.100 -3.649 -5.540 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.148 -3.884 -5.389 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.041 -5.027 -6.398 1.00 0.00 H new ATOM 406 N ASN A 38 6.413 -4.143 -7.811 1.00 0.00 N ATOM 407 CA ASN A 38 7.537 -4.556 -8.651 1.00 0.00 C ATOM 408 C ASN A 38 8.871 -4.263 -7.975 1.00 0.00 C ATOM 409 O ASN A 38 9.758 -5.115 -7.945 1.00 0.00 O ATOM 410 CB ASN A 38 7.480 -3.851 -10.005 1.00 0.00 C ATOM 411 CG ASN A 38 8.530 -4.361 -10.974 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.632 -3.817 -11.066 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.195 -5.413 -11.704 1.00 0.00 N ATOM 0 H ASN A 38 6.027 -3.228 -8.042 1.00 0.00 H new ATOM 0 HA ASN A 38 7.457 -5.632 -8.802 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.491 -3.990 -10.441 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.616 -2.780 -9.858 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.860 -5.802 -12.373 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.272 -5.834 -11.598 1.00 0.00 H new ATOM 420 N ASP A 39 8.997 -3.059 -7.428 1.00 0.00 N ATOM 421 CA ASP A 39 10.228 -2.630 -6.770 1.00 0.00 C ATOM 422 C ASP A 39 10.549 -3.541 -5.594 1.00 0.00 C ATOM 423 O ASP A 39 11.681 -3.998 -5.433 1.00 0.00 O ATOM 424 CB ASP A 39 10.094 -1.183 -6.280 1.00 0.00 C ATOM 425 CG ASP A 39 11.393 -0.617 -5.733 1.00 0.00 C ATOM 426 OD1 ASP A 39 11.780 -0.968 -4.600 1.00 0.00 O ATOM 427 OD2 ASP A 39 12.028 0.200 -6.433 1.00 0.00 O ATOM 0 H ASP A 39 8.256 -2.358 -7.427 1.00 0.00 H new ATOM 0 HA ASP A 39 11.040 -2.688 -7.495 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.750 -0.557 -7.103 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.330 -1.138 -5.504 1.00 0.00 H new ATOM 432 N ALA A 40 9.543 -3.812 -4.776 1.00 0.00 N ATOM 433 CA ALA A 40 9.729 -4.652 -3.609 1.00 0.00 C ATOM 434 C ALA A 40 9.569 -6.127 -3.953 1.00 0.00 C ATOM 435 O ALA A 40 10.095 -6.995 -3.259 1.00 0.00 O ATOM 436 CB ALA A 40 8.757 -4.255 -2.513 1.00 0.00 C ATOM 0 H ALA A 40 8.593 -3.462 -4.901 1.00 0.00 H new ATOM 0 HA ALA A 40 10.747 -4.503 -3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.908 -4.894 -1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.929 -3.215 -2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.735 -4.370 -2.874 1.00 0.00 H new ATOM 442 N GLY A 41 8.857 -6.400 -5.037 1.00 0.00 N ATOM 443 CA GLY A 41 8.584 -7.770 -5.425 1.00 0.00 C ATOM 444 C GLY A 41 7.494 -8.386 -4.572 1.00 0.00 C ATOM 445 O GLY A 41 7.508 -9.589 -4.301 1.00 0.00 O ATOM 0 H GLY A 41 8.462 -5.694 -5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.286 -7.799 -6.473 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.495 -8.362 -5.336 1.00 0.00 H new ATOM 449 N VAL A 42 6.538 -7.562 -4.167 1.00 0.00 N ATOM 450 CA VAL A 42 5.488 -7.983 -3.249 1.00 0.00 C ATOM 451 C VAL A 42 4.124 -7.984 -3.920 1.00 0.00 C ATOM 452 O VAL A 42 3.994 -7.704 -5.112 1.00 0.00 O ATOM 453 CB VAL A 42 5.401 -7.054 -2.019 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.709 -7.047 -1.254 1.00 0.00 C ATOM 455 CG2 VAL A 42 5.017 -5.640 -2.443 1.00 0.00 C ATOM 0 H VAL A 42 6.468 -6.588 -4.463 1.00 0.00 H new ATOM 0 HA VAL A 42 5.752 -8.993 -2.937 1.00 0.00 H new ATOM 0 HB VAL A 42 4.625 -7.437 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.623 -6.385 -0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.937 -8.057 -0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.509 -6.693 -1.904 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.960 -4.999 -1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.769 -5.249 -3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.047 -5.660 -2.940 1.00 0.00 H new ATOM 465 N ARG A 43 3.115 -8.297 -3.128 1.00 0.00 N ATOM 466 CA ARG A 43 1.732 -8.229 -3.550 1.00 0.00 C ATOM 467 C ARG A 43 0.954 -7.372 -2.565 1.00 0.00 C ATOM 468 O ARG A 43 1.105 -7.529 -1.352 1.00 0.00 O ATOM 469 CB ARG A 43 1.144 -9.639 -3.612 1.00 0.00 C ATOM 470 CG ARG A 43 -0.360 -9.691 -3.825 1.00 0.00 C ATOM 471 CD ARG A 43 -0.833 -11.134 -3.884 1.00 0.00 C ATOM 472 NE ARG A 43 -2.278 -11.248 -4.047 1.00 0.00 N ATOM 473 CZ ARG A 43 -3.011 -12.182 -3.442 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.426 -13.085 -2.659 1.00 0.00 N ATOM 475 NH2 ARG A 43 -4.319 -12.236 -3.631 1.00 0.00 N ATOM 0 H ARG A 43 3.236 -8.608 -2.164 1.00 0.00 H new ATOM 0 HA ARG A 43 1.667 -7.782 -4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.631 -10.186 -4.420 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.384 -10.159 -2.685 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.868 -9.167 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.621 -9.177 -4.750 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.337 -11.641 -4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.533 -11.648 -2.971 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.751 -10.579 -4.655 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.416 -13.063 -2.521 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.988 -13.799 -2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.774 -11.559 -4.244 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.873 -12.954 -3.164 1.00 0.00 H new ATOM 489 N ILE A 44 0.148 -6.460 -3.086 1.00 0.00 N ATOM 490 CA ILE A 44 -0.624 -5.549 -2.254 1.00 0.00 C ATOM 491 C ILE A 44 -2.075 -5.501 -2.726 1.00 0.00 C ATOM 492 O ILE A 44 -2.369 -4.986 -3.805 1.00 0.00 O ATOM 493 CB ILE A 44 -0.036 -4.119 -2.294 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.421 -4.107 -1.814 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.876 -3.177 -1.443 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.212 -2.925 -2.324 1.00 0.00 C ATOM 0 H ILE A 44 0.011 -6.330 -4.088 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.579 -5.922 -1.231 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.056 -3.776 -3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.436 -4.102 -0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.909 -5.027 -2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.450 -2.175 -1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.896 -3.152 -1.826 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.885 -3.529 -0.411 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.233 -2.980 -1.946 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.227 -2.940 -3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.747 -2.001 -1.981 1.00 0.00 H new ATOM 508 N GLN A 45 -2.971 -6.057 -1.929 1.00 0.00 N ATOM 509 CA GLN A 45 -4.396 -6.024 -2.239 1.00 0.00 C ATOM 510 C GLN A 45 -5.156 -5.201 -1.213 1.00 0.00 C ATOM 511 O GLN A 45 -4.873 -5.275 -0.019 1.00 0.00 O ATOM 512 CB GLN A 45 -4.975 -7.438 -2.300 1.00 0.00 C ATOM 513 CG GLN A 45 -4.871 -8.084 -3.674 1.00 0.00 C ATOM 514 CD GLN A 45 -5.811 -7.455 -4.691 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.145 -6.272 -4.605 1.00 0.00 O ATOM 516 NE2 GLN A 45 -6.250 -8.245 -5.658 1.00 0.00 N ATOM 0 H GLN A 45 -2.740 -6.538 -1.060 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.509 -5.556 -3.217 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.457 -8.065 -1.574 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.023 -7.405 -2.002 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.845 -8.001 -4.033 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.094 -9.148 -3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.951 -9.219 -5.696 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.887 -7.879 -6.365 1.00 0.00 H new ATOM 525 N PHE A 46 -6.112 -4.413 -1.681 1.00 0.00 N ATOM 526 CA PHE A 46 -6.933 -3.610 -0.789 1.00 0.00 C ATOM 527 C PHE A 46 -8.086 -4.435 -0.248 1.00 0.00 C ATOM 528 O PHE A 46 -8.986 -4.839 -0.991 1.00 0.00 O ATOM 529 CB PHE A 46 -7.463 -2.363 -1.501 1.00 0.00 C ATOM 530 CG PHE A 46 -6.390 -1.359 -1.802 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.611 -1.475 -2.938 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.155 -0.303 -0.937 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.616 -0.557 -3.205 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.163 0.618 -1.200 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.392 0.491 -2.335 1.00 0.00 C ATOM 0 H PHE A 46 -6.338 -4.313 -2.671 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.309 -3.286 0.044 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.946 -2.661 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.227 -1.895 -0.881 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.783 -2.292 -3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.756 -0.200 -0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.012 -0.658 -4.095 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.991 1.437 -0.518 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.614 1.210 -2.544 1.00 0.00 H new ATOM 545 N LYS A 47 -8.042 -4.688 1.046 1.00 0.00 N ATOM 546 CA LYS A 47 -9.060 -5.479 1.713 1.00 0.00 C ATOM 547 C LYS A 47 -10.343 -4.681 1.905 1.00 0.00 C ATOM 548 O LYS A 47 -10.315 -3.460 2.098 1.00 0.00 O ATOM 549 CB LYS A 47 -8.550 -5.949 3.075 1.00 0.00 C ATOM 550 CG LYS A 47 -7.465 -7.012 3.002 1.00 0.00 C ATOM 551 CD LYS A 47 -6.877 -7.304 4.376 1.00 0.00 C ATOM 552 CE LYS A 47 -7.956 -7.610 5.403 1.00 0.00 C ATOM 553 NZ LYS A 47 -7.381 -7.925 6.736 1.00 0.00 N ATOM 0 H LYS A 47 -7.303 -4.353 1.663 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.278 -6.341 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.164 -5.089 3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.389 -6.342 3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.879 -7.928 2.580 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.674 -6.680 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.193 -8.150 4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.291 -6.447 4.709 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.627 -6.755 5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.556 -8.452 5.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.891 -7.392 7.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.473 -8.944 6.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.376 -7.659 6.752 1.00 0.00 H new ATOM 650 N GLU A 55 -9.407 4.897 6.442 1.00 0.00 N ATOM 651 CA GLU A 55 -8.210 4.182 6.037 1.00 0.00 C ATOM 652 C GLU A 55 -8.560 2.763 5.608 1.00 0.00 C ATOM 653 O GLU A 55 -9.354 2.079 6.258 1.00 0.00 O ATOM 654 CB GLU A 55 -7.190 4.149 7.181 1.00 0.00 C ATOM 655 CG GLU A 55 -6.703 5.527 7.603 1.00 0.00 C ATOM 656 CD GLU A 55 -5.735 5.479 8.769 1.00 0.00 C ATOM 657 OE1 GLU A 55 -6.194 5.319 9.922 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.515 5.626 8.546 1.00 0.00 O ATOM 0 HA GLU A 55 -7.767 4.707 5.190 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.638 3.652 8.042 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.333 3.548 6.876 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.219 6.011 6.755 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.561 6.143 7.874 1.00 0.00 H new ATOM 665 N LYS A 56 -7.985 2.348 4.494 1.00 0.00 N ATOM 666 CA LYS A 56 -8.120 0.984 4.014 1.00 0.00 C ATOM 667 C LYS A 56 -7.009 0.134 4.591 1.00 0.00 C ATOM 668 O LYS A 56 -6.085 0.650 5.212 1.00 0.00 O ATOM 669 CB LYS A 56 -8.049 0.935 2.483 1.00 0.00 C ATOM 670 CG LYS A 56 -9.401 0.952 1.791 1.00 0.00 C ATOM 671 CD LYS A 56 -9.242 0.782 0.286 1.00 0.00 C ATOM 672 CE LYS A 56 -10.544 0.357 -0.370 1.00 0.00 C ATOM 673 NZ LYS A 56 -11.126 -0.862 0.260 1.00 0.00 N ATOM 0 H LYS A 56 -7.412 2.945 3.897 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.089 0.600 4.332 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.464 1.785 2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -7.513 0.034 2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.027 0.153 2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.911 1.892 2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.902 1.720 -0.153 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.472 0.038 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -11.263 1.174 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.369 0.167 -1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.485 -1.498 -0.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.393 -1.352 0.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.907 -0.588 0.890 1.00 0.00 H new ATOM 687 N ILE A 57 -7.099 -1.164 4.389 1.00 0.00 N ATOM 688 CA ILE A 57 -6.033 -2.053 4.794 1.00 0.00 C ATOM 689 C ILE A 57 -5.416 -2.713 3.572 1.00 0.00 C ATOM 690 O ILE A 57 -6.065 -3.505 2.881 1.00 0.00 O ATOM 691 CB ILE A 57 -6.506 -3.138 5.787 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.078 -2.493 7.059 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.351 -4.068 6.136 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.090 -1.612 7.801 1.00 0.00 C ATOM 0 H ILE A 57 -7.896 -1.624 3.949 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.290 -1.444 5.309 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.296 -3.722 5.314 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.951 -1.897 6.791 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.423 -3.280 7.730 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.695 -4.829 6.836 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.984 -4.549 5.229 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.546 -3.493 6.592 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.569 -1.194 8.686 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.227 -2.206 8.102 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.763 -0.802 7.149 1.00 0.00 H new ATOM 706 N ALA A 58 -4.183 -2.345 3.292 1.00 0.00 N ATOM 707 CA ALA A 58 -3.418 -2.958 2.229 1.00 0.00 C ATOM 708 C ALA A 58 -2.846 -4.275 2.736 1.00 0.00 C ATOM 709 O ALA A 58 -2.322 -4.329 3.849 1.00 0.00 O ATOM 710 CB ALA A 58 -2.303 -2.021 1.781 1.00 0.00 C ATOM 0 H ALA A 58 -3.684 -1.612 3.796 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.060 -3.151 1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.732 -2.491 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.735 -1.088 1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.643 -1.812 2.623 1.00 0.00 H new ATOM 716 N HIS A 59 -2.959 -5.342 1.961 1.00 0.00 N ATOM 717 CA HIS A 59 -2.432 -6.614 2.403 1.00 0.00 C ATOM 718 C HIS A 59 -1.164 -6.922 1.639 1.00 0.00 C ATOM 719 O HIS A 59 -1.212 -7.340 0.481 1.00 0.00 O ATOM 720 CB HIS A 59 -3.458 -7.735 2.215 1.00 0.00 C ATOM 721 CG HIS A 59 -3.570 -8.629 3.418 1.00 0.00 C ATOM 722 ND1 HIS A 59 -4.498 -9.640 3.536 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.877 -8.627 4.578 1.00 0.00 C ATOM 724 CE1 HIS A 59 -4.374 -10.210 4.721 1.00 0.00 C ATOM 725 NE2 HIS A 59 -3.396 -9.612 5.380 1.00 0.00 N ATOM 0 H HIS A 59 -3.402 -5.351 1.042 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.209 -6.550 3.468 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.433 -7.297 2.001 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.180 -8.334 1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.060 -7.967 4.829 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -4.973 -11.029 5.091 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -3.081 -9.843 6.322 1.00 0.00 H new ATOM 734 N ILE A 60 -0.037 -6.694 2.291 1.00 0.00 N ATOM 735 CA ILE A 60 1.254 -6.954 1.692 1.00 0.00 C ATOM 736 C ILE A 60 1.676 -8.370 2.026 1.00 0.00 C ATOM 737 O ILE A 60 1.508 -8.822 3.163 1.00 0.00 O ATOM 738 CB ILE A 60 2.321 -5.956 2.180 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.814 -4.522 2.006 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.628 -6.162 1.425 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.807 -3.467 2.438 1.00 0.00 C ATOM 0 H ILE A 60 0.006 -6.327 3.242 1.00 0.00 H new ATOM 0 HA ILE A 60 1.164 -6.832 0.613 1.00 0.00 H new ATOM 0 HB ILE A 60 2.511 -6.132 3.239 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.560 -4.361 0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.895 -4.399 2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.371 -5.449 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.989 -7.177 1.593 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.461 -6.008 0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.376 -2.477 2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.043 -3.600 3.494 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.718 -3.561 1.847 1.00 0.00 H new ATOM 753 N MET A 61 2.209 -9.070 1.043 1.00 0.00 N ATOM 754 CA MET A 61 2.439 -10.493 1.183 1.00 0.00 C ATOM 755 C MET A 61 3.686 -10.928 0.438 1.00 0.00 C ATOM 756 O MET A 61 4.181 -10.217 -0.441 1.00 0.00 O ATOM 757 CB MET A 61 1.221 -11.270 0.682 1.00 0.00 C ATOM 758 CG MET A 61 0.060 -11.268 1.665 1.00 0.00 C ATOM 759 SD MET A 61 -1.453 -11.961 0.970 1.00 0.00 S ATOM 760 CE MET A 61 -1.867 -10.710 -0.242 1.00 0.00 C ATOM 0 H MET A 61 2.489 -8.678 0.144 1.00 0.00 H new ATOM 0 HA MET A 61 2.593 -10.710 2.240 1.00 0.00 H new ATOM 0 HB2 MET A 61 0.888 -10.841 -0.263 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.514 -12.300 0.479 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.340 -11.838 2.551 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.131 -10.246 1.991 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.898 -10.846 -0.567 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.754 -9.721 0.203 1.00 0.00 H new ATOM 0 HE3 MET A 61 -1.201 -10.800 -1.100 1.00 0.00 H new ATOM 770 N GLY A 62 4.177 -12.100 0.800 1.00 0.00 N ATOM 771 CA GLY A 62 5.399 -12.614 0.231 1.00 0.00 C ATOM 772 C GLY A 62 6.389 -12.955 1.318 1.00 0.00 C ATOM 773 O GLY A 62 6.107 -13.798 2.169 1.00 0.00 O ATOM 0 H GLY A 62 3.742 -12.713 1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.184 -13.502 -0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.831 -11.875 -0.443 1.00 0.00 H new ATOM 777 N PRO A 63 7.560 -12.312 1.322 1.00 0.00 N ATOM 778 CA PRO A 63 8.557 -12.477 2.375 1.00 0.00 C ATOM 779 C PRO A 63 8.238 -11.585 3.575 1.00 0.00 C ATOM 780 O PRO A 63 7.990 -10.389 3.421 1.00 0.00 O ATOM 781 CB PRO A 63 9.863 -12.026 1.694 1.00 0.00 C ATOM 782 CG PRO A 63 9.494 -11.700 0.277 1.00 0.00 C ATOM 783 CD PRO A 63 8.034 -11.377 0.303 1.00 0.00 C ATOM 0 HA PRO A 63 8.602 -13.494 2.764 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.287 -11.157 2.198 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.615 -12.814 1.731 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.075 -10.856 -0.095 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.697 -12.543 -0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.846 -10.339 0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.557 -11.543 -0.663 1.00 0.00 H new ATOM 791 N PRO A 64 8.227 -12.170 4.787 1.00 0.00 N ATOM 792 CA PRO A 64 7.837 -11.473 6.027 1.00 0.00 C ATOM 793 C PRO A 64 8.619 -10.185 6.283 1.00 0.00 C ATOM 794 O PRO A 64 8.075 -9.222 6.824 1.00 0.00 O ATOM 795 CB PRO A 64 8.133 -12.502 7.119 1.00 0.00 C ATOM 796 CG PRO A 64 8.045 -13.815 6.425 1.00 0.00 C ATOM 797 CD PRO A 64 8.580 -13.578 5.043 1.00 0.00 C ATOM 0 HA PRO A 64 6.797 -11.148 5.983 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.121 -12.348 7.553 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.413 -12.435 7.934 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.629 -14.574 6.946 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.016 -14.172 6.391 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.657 -13.739 4.994 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.124 -14.247 4.314 1.00 0.00 H new ATOM 805 N ASP A 65 9.890 -10.170 5.904 1.00 0.00 N ATOM 806 CA ASP A 65 10.714 -8.972 6.044 1.00 0.00 C ATOM 807 C ASP A 65 10.452 -8.015 4.890 1.00 0.00 C ATOM 808 O ASP A 65 10.374 -6.799 5.076 1.00 0.00 O ATOM 809 CB ASP A 65 12.199 -9.344 6.094 1.00 0.00 C ATOM 810 CG ASP A 65 13.111 -8.174 5.769 1.00 0.00 C ATOM 811 OD1 ASP A 65 13.465 -7.407 6.687 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.492 -8.026 4.587 1.00 0.00 O ATOM 0 H ASP A 65 10.374 -10.971 5.498 1.00 0.00 H new ATOM 0 HA ASP A 65 10.449 -8.478 6.979 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.441 -9.722 7.087 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.390 -10.154 5.390 1.00 0.00 H new ATOM 817 N ARG A 66 10.304 -8.577 3.699 1.00 0.00 N ATOM 818 CA ARG A 66 10.027 -7.795 2.500 1.00 0.00 C ATOM 819 C ARG A 66 8.672 -7.097 2.604 1.00 0.00 C ATOM 820 O ARG A 66 8.458 -6.047 1.997 1.00 0.00 O ATOM 821 CB ARG A 66 10.093 -8.712 1.280 1.00 0.00 C ATOM 822 CG ARG A 66 9.690 -8.081 -0.042 1.00 0.00 C ATOM 823 CD ARG A 66 10.420 -6.774 -0.293 1.00 0.00 C ATOM 824 NE ARG A 66 11.841 -6.842 0.046 1.00 0.00 N ATOM 825 CZ ARG A 66 12.832 -6.612 -0.813 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.583 -6.446 -2.104 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.080 -6.579 -0.373 1.00 0.00 N ATOM 0 H ARG A 66 10.372 -9.582 3.536 1.00 0.00 H new ATOM 0 HA ARG A 66 10.779 -7.013 2.394 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.112 -9.088 1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.450 -9.574 1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.901 -8.776 -0.855 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.615 -7.902 -0.046 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.315 -6.501 -1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.950 -5.983 0.291 1.00 0.00 H new ATOM 0 HE ARG A 66 12.090 -7.082 1.006 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.624 -6.494 -2.449 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.350 -6.270 -2.753 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.276 -6.729 0.617 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.846 -6.404 -1.024 1.00 0.00 H new ATOM 841 N CYS A 67 7.769 -7.678 3.383 1.00 0.00 N ATOM 842 CA CYS A 67 6.493 -7.042 3.672 1.00 0.00 C ATOM 843 C CYS A 67 6.727 -5.680 4.312 1.00 0.00 C ATOM 844 O CYS A 67 6.102 -4.697 3.927 1.00 0.00 O ATOM 845 CB CYS A 67 5.649 -7.928 4.590 1.00 0.00 C ATOM 846 SG CYS A 67 5.230 -9.537 3.879 1.00 0.00 S ATOM 0 H CYS A 67 7.898 -8.588 3.825 1.00 0.00 H new ATOM 0 HA CYS A 67 5.948 -6.903 2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.189 -8.085 5.524 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.728 -7.402 4.839 1.00 0.00 H new ATOM 0 HG CYS A 67 6.266 -10.021 3.261 1.00 0.00 H new ATOM 852 N GLU A 68 7.664 -5.621 5.255 1.00 0.00 N ATOM 853 CA GLU A 68 7.994 -4.369 5.922 1.00 0.00 C ATOM 854 C GLU A 68 8.635 -3.391 4.947 1.00 0.00 C ATOM 855 O GLU A 68 8.387 -2.192 5.014 1.00 0.00 O ATOM 856 CB GLU A 68 8.935 -4.606 7.094 1.00 0.00 C ATOM 857 CG GLU A 68 8.339 -5.466 8.187 1.00 0.00 C ATOM 858 CD GLU A 68 9.183 -5.443 9.439 1.00 0.00 C ATOM 859 OE1 GLU A 68 10.111 -6.271 9.547 1.00 0.00 O ATOM 860 OE2 GLU A 68 8.928 -4.587 10.311 1.00 0.00 O ATOM 0 H GLU A 68 8.206 -6.425 5.572 1.00 0.00 H new ATOM 0 HA GLU A 68 7.064 -3.942 6.297 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.846 -5.079 6.727 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.224 -3.644 7.517 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.334 -5.114 8.419 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.243 -6.492 7.831 1.00 0.00 H new ATOM 867 N HIS A 69 9.459 -3.909 4.041 1.00 0.00 N ATOM 868 CA HIS A 69 10.089 -3.074 3.023 1.00 0.00 C ATOM 869 C HIS A 69 9.015 -2.437 2.145 1.00 0.00 C ATOM 870 O HIS A 69 9.063 -1.247 1.852 1.00 0.00 O ATOM 871 CB HIS A 69 11.059 -3.899 2.163 1.00 0.00 C ATOM 872 CG HIS A 69 11.891 -3.080 1.214 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.265 -3.002 1.293 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.538 -2.315 0.151 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.717 -2.222 0.328 1.00 0.00 C ATOM 876 NE2 HIS A 69 12.690 -1.798 -0.379 1.00 0.00 N ATOM 0 H HIS A 69 9.705 -4.898 3.991 1.00 0.00 H new ATOM 0 HA HIS A 69 10.661 -2.290 3.519 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.724 -4.459 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.488 -4.629 1.590 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.535 -2.145 -0.210 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.753 -1.974 0.149 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.744 -1.183 -1.191 1.00 0.00 H new ATOM 885 N ALA A 70 8.040 -3.243 1.744 1.00 0.00 N ATOM 886 CA ALA A 70 6.934 -2.758 0.933 1.00 0.00 C ATOM 887 C ALA A 70 6.068 -1.790 1.734 1.00 0.00 C ATOM 888 O ALA A 70 5.580 -0.792 1.202 1.00 0.00 O ATOM 889 CB ALA A 70 6.105 -3.925 0.431 1.00 0.00 C ATOM 0 H ALA A 70 7.994 -4.237 1.968 1.00 0.00 H new ATOM 0 HA ALA A 70 7.338 -2.223 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.280 -3.551 -0.175 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.730 -4.582 -0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.708 -4.482 1.280 1.00 0.00 H new ATOM 895 N ALA A 71 5.892 -2.094 3.018 1.00 0.00 N ATOM 896 CA ALA A 71 5.149 -1.235 3.924 1.00 0.00 C ATOM 897 C ALA A 71 5.825 0.119 4.022 1.00 0.00 C ATOM 898 O ALA A 71 5.168 1.150 4.088 1.00 0.00 O ATOM 899 CB ALA A 71 5.055 -1.867 5.302 1.00 0.00 C ATOM 0 H ALA A 71 6.260 -2.940 3.454 1.00 0.00 H new ATOM 0 HA ALA A 71 4.140 -1.106 3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.495 -1.209 5.967 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.545 -2.827 5.228 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.058 -2.019 5.702 1.00 0.00 H new ATOM 905 N ARG A 72 7.149 0.087 4.020 1.00 0.00 N ATOM 906 CA ARG A 72 7.961 1.286 4.112 1.00 0.00 C ATOM 907 C ARG A 72 7.834 2.118 2.839 1.00 0.00 C ATOM 908 O ARG A 72 7.777 3.345 2.891 1.00 0.00 O ATOM 909 CB ARG A 72 9.418 0.891 4.362 1.00 0.00 C ATOM 910 CG ARG A 72 10.326 2.038 4.776 1.00 0.00 C ATOM 911 CD ARG A 72 11.683 1.513 5.216 1.00 0.00 C ATOM 912 NE ARG A 72 12.549 2.566 5.745 1.00 0.00 N ATOM 913 CZ ARG A 72 12.886 2.675 7.030 1.00 0.00 C ATOM 914 NH1 ARG A 72 12.362 1.859 7.935 1.00 0.00 N ATOM 915 NH2 ARG A 72 13.743 3.612 7.414 1.00 0.00 N ATOM 0 H ARG A 72 7.690 -0.775 3.954 1.00 0.00 H new ATOM 0 HA ARG A 72 7.611 1.897 4.944 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.445 0.126 5.138 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.818 0.438 3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.450 2.730 3.943 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.865 2.598 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.542 0.747 5.978 1.00 0.00 H new ATOM 0 HD3 ARG A 72 12.175 1.034 4.369 1.00 0.00 H new ATOM 0 HE ARG A 72 12.917 3.258 5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 72 11.696 1.141 7.650 1.00 0.00 H new ATOM 0 HH12 ARG A 72 12.625 1.949 8.916 1.00 0.00 H new ATOM 0 HH21 ARG A 72 14.144 4.249 6.726 1.00 0.00 H new ATOM 0 HH22 ARG A 72 14.001 3.695 8.397 1.00 0.00 H new ATOM 929 N ILE A 73 7.774 1.437 1.698 1.00 0.00 N ATOM 930 CA ILE A 73 7.586 2.098 0.409 1.00 0.00 C ATOM 931 C ILE A 73 6.235 2.816 0.364 1.00 0.00 C ATOM 932 O ILE A 73 6.150 3.991 -0.003 1.00 0.00 O ATOM 933 CB ILE A 73 7.669 1.079 -0.753 1.00 0.00 C ATOM 934 CG1 ILE A 73 9.055 0.429 -0.804 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.353 1.747 -2.082 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.193 -0.624 -1.885 1.00 0.00 C ATOM 0 H ILE A 73 7.853 0.422 1.640 1.00 0.00 H new ATOM 0 HA ILE A 73 8.385 2.830 0.292 1.00 0.00 H new ATOM 0 HB ILE A 73 6.926 0.302 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.804 1.204 -0.966 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.270 -0.025 0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.418 1.011 -2.884 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.345 2.162 -2.050 1.00 0.00 H new ATOM 0 HG23 ILE A 73 8.069 2.548 -2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.200 -1.040 -1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.468 -1.419 -1.713 1.00 0.00 H new ATOM 0 HD13 ILE A 73 9.011 -0.171 -2.860 1.00 0.00 H new ATOM 948 N ILE A 74 5.185 2.103 0.754 1.00 0.00 N ATOM 949 CA ILE A 74 3.845 2.678 0.804 1.00 0.00 C ATOM 950 C ILE A 74 3.780 3.792 1.848 1.00 0.00 C ATOM 951 O ILE A 74 3.163 4.833 1.626 1.00 0.00 O ATOM 952 CB ILE A 74 2.782 1.599 1.121 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.778 0.524 0.036 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.400 2.229 1.247 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.916 -0.671 0.378 1.00 0.00 C ATOM 0 H ILE A 74 5.235 1.125 1.040 1.00 0.00 H new ATOM 0 HA ILE A 74 3.627 3.095 -0.179 1.00 0.00 H new ATOM 0 HB ILE A 74 3.036 1.134 2.073 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.425 0.962 -0.898 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.801 0.188 -0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.666 1.455 1.470 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.407 2.964 2.051 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.137 2.719 0.310 1.00 0.00 H new ATOM 0 HD11 ILE A 74 1.959 -1.395 -0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.282 -1.133 1.295 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.885 -0.347 0.521 1.00 0.00 H new ATOM 967 N ASN A 75 4.439 3.565 2.975 1.00 0.00 N ATOM 968 CA ASN A 75 4.468 4.528 4.071 1.00 0.00 C ATOM 969 C ASN A 75 5.127 5.827 3.630 1.00 0.00 C ATOM 970 O ASN A 75 4.618 6.915 3.893 1.00 0.00 O ATOM 971 CB ASN A 75 5.230 3.932 5.256 1.00 0.00 C ATOM 972 CG ASN A 75 5.088 4.748 6.526 1.00 0.00 C ATOM 973 OD1 ASN A 75 5.849 5.684 6.768 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.136 4.373 7.367 1.00 0.00 N ATOM 0 H ASN A 75 4.968 2.712 3.157 1.00 0.00 H new ATOM 0 HA ASN A 75 3.443 4.748 4.370 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.870 2.920 5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 75 6.286 3.853 4.998 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.014 4.866 8.252 1.00 0.00 H new ATOM 0 HD22 ASN A 75 3.525 3.592 7.130 1.00 0.00 H new ATOM 981 N ASP A 76 6.261 5.700 2.950 1.00 0.00 N ATOM 982 CA ASP A 76 6.985 6.857 2.423 1.00 0.00 C ATOM 983 C ASP A 76 6.114 7.650 1.452 1.00 0.00 C ATOM 984 O ASP A 76 6.121 8.884 1.457 1.00 0.00 O ATOM 985 CB ASP A 76 8.275 6.409 1.729 1.00 0.00 C ATOM 986 CG ASP A 76 9.001 7.558 1.057 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.445 8.487 1.763 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.135 7.538 -0.186 1.00 0.00 O ATOM 0 H ASP A 76 6.703 4.803 2.749 1.00 0.00 H new ATOM 0 HA ASP A 76 7.242 7.505 3.261 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.935 5.945 2.461 1.00 0.00 H new ATOM 0 HB3 ASP A 76 8.038 5.648 0.985 1.00 0.00 H new ATOM 993 N LEU A 77 5.353 6.933 0.637 1.00 0.00 N ATOM 994 CA LEU A 77 4.427 7.557 -0.297 1.00 0.00 C ATOM 995 C LEU A 77 3.349 8.317 0.478 1.00 0.00 C ATOM 996 O LEU A 77 3.065 9.483 0.194 1.00 0.00 O ATOM 997 CB LEU A 77 3.799 6.481 -1.201 1.00 0.00 C ATOM 998 CG LEU A 77 3.070 6.978 -2.458 1.00 0.00 C ATOM 999 CD1 LEU A 77 2.874 5.829 -3.436 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.721 7.592 -2.113 1.00 0.00 C ATOM 0 H LEU A 77 5.359 5.914 0.604 1.00 0.00 H new ATOM 0 HA LEU A 77 4.963 8.266 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.587 5.796 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.093 5.904 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 77 3.688 7.750 -2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.356 6.191 -4.324 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.845 5.425 -3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.280 5.047 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.232 7.933 -3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.096 6.845 -1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.867 8.438 -1.442 1.00 0.00 H new ATOM 1012 N LEU A 78 2.773 7.652 1.473 1.00 0.00 N ATOM 1013 CA LEU A 78 1.708 8.237 2.282 1.00 0.00 C ATOM 1014 C LEU A 78 2.225 9.396 3.125 1.00 0.00 C ATOM 1015 O LEU A 78 1.458 10.265 3.529 1.00 0.00 O ATOM 1016 CB LEU A 78 1.081 7.177 3.190 1.00 0.00 C ATOM 1017 CG LEU A 78 0.418 6.006 2.462 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.152 5.012 3.461 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.672 6.510 1.531 1.00 0.00 C ATOM 0 H LEU A 78 3.027 6.701 1.741 1.00 0.00 H new ATOM 0 HA LEU A 78 0.949 8.620 1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.854 6.783 3.850 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.336 7.659 3.824 1.00 0.00 H new ATOM 0 HG LEU A 78 1.175 5.497 1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.620 4.186 2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.651 4.628 4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.896 5.508 4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.134 5.665 1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.428 7.042 2.110 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.237 7.186 0.794 1.00 0.00 H new