USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 505 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 59 GLN : amide:sc= -0.391 K(o=-0.4,f=-1.6) USER MOD Set 1.2: A 62 MET CE :methyl -136:sc=-0.00777 (180deg=-0.279) USER MOD Single : A 12 ASN : amide:sc=-0.00267 K(o=-0.0027,f=-1) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.9) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.24 K(o=-0.24,f=-3.2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0337 USER MOD Single : A 26 TYR OH : rot -141:sc= 0.0814 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0454 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot -160:sc= -0.157 USER MOD Single : A 36 GLN : amide:sc= -0.204 K(o=-0.2,f=-0.83) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -150:sc= -0.288 (180deg=-1.61) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.102) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 69:sc= 1.2 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -2.99 K(o=-3,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.352 -3.484 -14.305 1.00 1.73 N ATOM 114 CA CYS A 10 -8.522 -4.631 -13.942 1.00 1.73 C ATOM 115 C CYS A 10 -9.282 -5.572 -13.013 1.00 1.76 C ATOM 116 O CYS A 10 -9.894 -5.143 -12.034 1.00 2.04 O ATOM 117 CB CYS A 10 -7.241 -4.165 -13.240 1.00 1.70 C ATOM 118 SG CYS A 10 -5.932 -3.907 -14.464 1.00 2.06 S ATOM 0 HA CYS A 10 -8.263 -5.160 -14.859 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.430 -3.240 -12.695 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -6.926 -4.908 -12.507 1.00 1.70 H new ATOM 123 N PHE A 11 -9.233 -6.862 -13.332 1.00 1.84 N ATOM 124 CA PHE A 11 -9.917 -7.865 -12.520 1.00 1.87 C ATOM 125 C PHE A 11 -8.913 -8.861 -11.951 1.00 1.89 C ATOM 126 O PHE A 11 -8.980 -9.231 -10.779 1.00 2.03 O ATOM 127 CB PHE A 11 -10.950 -8.619 -13.360 1.00 2.02 C ATOM 128 CG PHE A 11 -11.916 -7.633 -13.975 1.00 2.03 C ATOM 129 CD1 PHE A 11 -12.611 -6.733 -13.160 1.00 2.39 C ATOM 130 CD2 PHE A 11 -12.113 -7.619 -15.361 1.00 2.35 C ATOM 131 CE1 PHE A 11 -13.504 -5.818 -13.729 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.007 -6.703 -15.931 1.00 2.43 C ATOM 133 CZ PHE A 11 -13.703 -5.804 -15.115 1.00 2.16 C ATOM 0 H PHE A 11 -8.732 -7.236 -14.138 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.422 -7.351 -11.702 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.451 -9.191 -14.142 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.489 -9.333 -12.738 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.458 -6.744 -12.091 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -11.576 -8.314 -15.990 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -14.039 -5.123 -13.099 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -13.159 -6.691 -17.000 1.00 2.43 H new ATOM 0 HZ PHE A 11 -14.394 -5.099 -15.554 1.00 2.16 H new ATOM 143 N ASN A 12 -7.980 -9.283 -12.795 1.00 1.97 N ATOM 144 CA ASN A 12 -6.956 -10.233 -12.371 1.00 2.02 C ATOM 145 C ASN A 12 -5.832 -9.505 -11.641 1.00 1.88 C ATOM 146 O ASN A 12 -4.832 -9.113 -12.243 1.00 1.90 O ATOM 147 CB ASN A 12 -6.372 -10.969 -13.579 1.00 2.19 C ATOM 148 CG ASN A 12 -5.835 -12.326 -13.139 1.00 2.61 C ATOM 149 OD1 ASN A 12 -4.982 -12.407 -12.256 1.00 3.12 O ATOM 150 ND2 ASN A 12 -6.289 -13.410 -13.709 1.00 3.11 N ATOM 0 H ASN A 12 -7.910 -8.987 -13.768 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.421 -10.955 -11.700 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.138 -11.100 -14.343 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.573 -10.378 -14.027 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -5.936 -14.323 -13.422 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -6.996 -13.343 -14.441 1.00 3.11 H new ATOM 157 N LEU A 13 -6.010 -9.325 -10.335 1.00 1.77 N ATOM 158 CA LEU A 13 -5.009 -8.638 -9.525 1.00 1.64 C ATOM 159 C LEU A 13 -3.681 -9.387 -9.562 1.00 1.72 C ATOM 160 O LEU A 13 -3.644 -10.618 -9.547 1.00 1.94 O ATOM 161 CB LEU A 13 -5.480 -8.527 -8.075 1.00 1.56 C ATOM 162 CG LEU A 13 -6.802 -7.759 -8.032 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.449 -7.934 -6.659 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.537 -6.274 -8.287 1.00 1.39 C ATOM 0 H LEU A 13 -6.831 -9.642 -9.819 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.871 -7.640 -9.940 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.609 -9.520 -7.645 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.728 -8.015 -7.474 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.472 -8.145 -8.800 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.391 -7.387 -6.628 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.638 -8.992 -6.478 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.780 -7.548 -5.890 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.479 -5.726 -8.257 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.867 -5.887 -7.519 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.076 -6.150 -9.267 1.00 1.39 H new ATOM 176 N ALA A 14 -2.590 -8.628 -9.618 1.00 1.59 N ATOM 177 CA ALA A 14 -1.259 -9.226 -9.664 1.00 1.66 C ATOM 178 C ALA A 14 -0.813 -9.651 -8.269 1.00 1.65 C ATOM 179 O ALA A 14 -0.955 -8.905 -7.301 1.00 1.57 O ATOM 180 CB ALA A 14 -0.246 -8.228 -10.226 1.00 1.59 C ATOM 0 H ALA A 14 -2.600 -7.608 -9.633 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.307 -10.102 -10.311 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.741 -8.689 -10.254 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.541 -7.940 -11.235 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.216 -7.343 -9.590 1.00 1.59 H new ATOM 186 N ASN A 15 -0.267 -10.860 -8.182 1.00 1.79 N ATOM 187 CA ASN A 15 0.206 -11.382 -6.902 1.00 1.82 C ATOM 188 C ASN A 15 1.722 -11.237 -6.801 1.00 1.80 C ATOM 189 O ASN A 15 2.270 -11.046 -5.715 1.00 1.76 O ATOM 190 CB ASN A 15 -0.164 -12.860 -6.755 1.00 2.04 C ATOM 191 CG ASN A 15 -1.625 -12.979 -6.333 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.458 -12.161 -6.719 1.00 2.95 O ATOM 193 ND2 ASN A 15 -1.987 -13.962 -5.555 1.00 2.78 N ATOM 0 H ASN A 15 -0.141 -11.492 -8.973 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.271 -10.810 -6.106 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.003 -13.382 -7.698 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.479 -13.335 -6.014 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -2.961 -14.052 -5.267 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -1.296 -14.640 -5.235 1.00 2.78 H new ATOM 200 N ARG A 16 2.392 -11.329 -7.947 1.00 1.88 N ATOM 201 CA ARG A 16 3.846 -11.207 -7.981 1.00 1.89 C ATOM 202 C ARG A 16 4.267 -9.761 -7.735 1.00 1.70 C ATOM 203 O ARG A 16 3.875 -8.851 -8.466 1.00 1.66 O ATOM 204 CB ARG A 16 4.390 -11.659 -9.338 1.00 2.03 C ATOM 205 CG ARG A 16 4.417 -13.187 -9.397 1.00 2.27 C ATOM 206 CD ARG A 16 3.139 -13.696 -10.066 1.00 2.52 C ATOM 207 NE ARG A 16 3.378 -14.982 -10.728 1.00 3.05 N ATOM 208 CZ ARG A 16 2.521 -15.491 -11.625 1.00 3.51 C ATOM 209 NH1 ARG A 16 1.421 -14.857 -11.952 1.00 3.65 N ATOM 210 NH2 ARG A 16 2.788 -16.641 -12.183 1.00 4.27 N ATOM 0 H ARG A 16 1.956 -11.486 -8.856 1.00 1.88 H new ATOM 0 HA ARG A 16 4.254 -11.843 -7.195 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.766 -11.265 -10.141 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.394 -11.261 -9.490 1.00 2.03 H new ATOM 0 HG2 ARG A 16 5.291 -13.524 -9.955 1.00 2.27 H new ATOM 0 HG3 ARG A 16 4.502 -13.599 -8.391 1.00 2.27 H new ATOM 0 HD2 ARG A 16 2.351 -13.806 -9.321 1.00 2.52 H new ATOM 0 HD3 ARG A 16 2.788 -12.966 -10.795 1.00 2.52 H new ATOM 0 HE ARG A 16 4.223 -15.506 -10.499 1.00 3.05 H new ATOM 0 HH11 ARG A 16 1.203 -13.958 -11.522 1.00 3.65 H new ATOM 0 HH12 ARG A 16 0.783 -15.262 -12.637 1.00 3.65 H new ATOM 0 HH21 ARG A 16 3.641 -17.142 -11.935 1.00 4.27 H new ATOM 0 HH22 ARG A 16 2.143 -17.038 -12.867 1.00 4.27 H new ATOM 224 N LYS A 17 5.070 -9.563 -6.692 1.00 1.67 N ATOM 225 CA LYS A 17 5.548 -8.229 -6.342 1.00 1.53 C ATOM 226 C LYS A 17 6.309 -7.602 -7.512 1.00 1.51 C ATOM 227 O LYS A 17 7.121 -8.256 -8.168 1.00 1.61 O ATOM 228 CB LYS A 17 6.474 -8.311 -5.117 1.00 1.59 C ATOM 229 CG LYS A 17 5.967 -7.378 -4.015 1.00 1.98 C ATOM 230 CD LYS A 17 7.153 -6.713 -3.312 1.00 2.07 C ATOM 231 CE LYS A 17 7.651 -5.536 -4.151 1.00 2.71 C ATOM 232 NZ LYS A 17 8.635 -4.743 -3.361 1.00 3.18 N ATOM 0 H LYS A 17 5.402 -10.306 -6.077 1.00 1.67 H new ATOM 0 HA LYS A 17 4.685 -7.606 -6.110 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.513 -9.336 -4.748 1.00 1.59 H new ATOM 0 HB3 LYS A 17 7.490 -8.035 -5.400 1.00 1.59 H new ATOM 0 HG2 LYS A 17 5.313 -6.618 -4.442 1.00 1.98 H new ATOM 0 HG3 LYS A 17 5.374 -7.941 -3.294 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.855 -6.367 -2.322 1.00 2.07 H new ATOM 0 HD3 LYS A 17 7.956 -7.436 -3.168 1.00 2.07 H new ATOM 0 HE2 LYS A 17 8.114 -5.900 -5.068 1.00 2.71 H new ATOM 0 HE3 LYS A 17 6.812 -4.905 -4.446 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 8.974 -3.942 -3.932 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 8.179 -4.384 -2.498 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 9.440 -5.348 -3.101 1.00 3.18 H new ATOM 246 N ILE A 18 6.036 -6.324 -7.760 1.00 1.40 N ATOM 247 CA ILE A 18 6.696 -5.605 -8.847 1.00 1.41 C ATOM 248 C ILE A 18 7.760 -4.656 -8.275 1.00 1.34 C ATOM 249 O ILE A 18 7.530 -4.024 -7.244 1.00 1.25 O ATOM 250 CB ILE A 18 5.667 -4.794 -9.642 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.548 -5.725 -10.117 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.337 -4.146 -10.855 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.441 -4.904 -10.785 1.00 1.39 C ATOM 0 H ILE A 18 5.367 -5.768 -7.228 1.00 1.40 H new ATOM 0 HA ILE A 18 7.172 -6.329 -9.508 1.00 1.41 H new ATOM 0 HB ILE A 18 5.253 -4.014 -9.003 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.945 -6.457 -10.820 1.00 1.44 H new ATOM 0 HG13 ILE A 18 4.142 -6.281 -9.272 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.599 -3.571 -11.415 1.00 1.42 H new ATOM 0 HG22 ILE A 18 7.134 -3.483 -10.519 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.756 -4.921 -11.497 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.647 -5.570 -11.122 1.00 1.39 H new ATOM 0 HD12 ILE A 18 3.036 -4.189 -10.069 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.852 -4.368 -11.641 1.00 1.39 H new ATOM 265 N PRO A 19 8.936 -4.539 -8.920 1.00 1.42 N ATOM 266 CA PRO A 19 10.001 -3.649 -8.422 1.00 1.41 C ATOM 267 C PRO A 19 9.761 -2.181 -8.761 1.00 1.34 C ATOM 268 O PRO A 19 9.032 -1.851 -9.697 1.00 1.33 O ATOM 269 CB PRO A 19 11.237 -4.179 -9.134 1.00 1.55 C ATOM 270 CG PRO A 19 10.757 -4.905 -10.384 1.00 1.63 C ATOM 271 CD PRO A 19 9.284 -5.266 -10.166 1.00 1.56 C ATOM 0 HA PRO A 19 10.072 -3.660 -7.334 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.910 -3.363 -9.397 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.795 -4.855 -8.486 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.871 -4.271 -11.264 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.351 -5.802 -10.559 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.664 -4.948 -11.004 1.00 1.56 H new ATOM 0 HD3 PRO A 19 9.145 -6.342 -10.056 1.00 1.56 H new ATOM 279 N LEU A 20 10.382 -1.310 -7.974 1.00 1.32 N ATOM 280 CA LEU A 20 10.238 0.130 -8.172 1.00 1.31 C ATOM 281 C LEU A 20 11.152 0.627 -9.288 1.00 1.40 C ATOM 282 O LEU A 20 10.748 1.429 -10.130 1.00 1.43 O ATOM 283 CB LEU A 20 10.578 0.878 -6.882 1.00 1.31 C ATOM 284 CG LEU A 20 9.648 0.411 -5.760 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.215 0.849 -4.409 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.262 1.031 -5.957 1.00 1.19 C ATOM 0 H LEU A 20 10.987 -1.572 -7.196 1.00 1.32 H new ATOM 0 HA LEU A 20 9.202 0.323 -8.451 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.617 0.696 -6.607 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.472 1.952 -7.033 1.00 1.31 H new ATOM 0 HG LEU A 20 9.568 -0.676 -5.784 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.552 0.516 -3.611 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.202 0.408 -4.268 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.296 1.936 -4.383 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.598 0.699 -5.159 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.343 2.118 -5.934 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.857 0.718 -6.919 1.00 1.19 H new ATOM 298 N GLN A 21 12.391 0.148 -9.277 1.00 1.48 N ATOM 299 CA GLN A 21 13.372 0.554 -10.286 1.00 1.59 C ATOM 300 C GLN A 21 12.873 0.244 -11.695 1.00 1.61 C ATOM 301 O GLN A 21 13.226 0.928 -12.656 1.00 1.69 O ATOM 302 CB GLN A 21 14.701 -0.167 -10.058 1.00 1.68 C ATOM 303 CG GLN A 21 15.795 0.501 -10.894 1.00 1.78 C ATOM 304 CD GLN A 21 16.370 1.685 -10.125 1.00 1.91 C ATOM 305 OE1 GLN A 21 15.667 2.329 -9.346 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.620 2.015 -10.298 1.00 2.28 N ATOM 0 H GLN A 21 12.742 -0.517 -8.588 1.00 1.48 H new ATOM 0 HA GLN A 21 13.516 1.630 -10.190 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.967 -0.137 -9.001 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.609 -1.218 -10.333 1.00 1.68 H new ATOM 0 HG2 GLN A 21 16.583 -0.217 -11.121 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.386 0.837 -11.847 1.00 1.78 H new ATOM 0 HE21 GLN A 21 18.204 1.482 -10.943 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.014 2.806 -9.788 1.00 2.28 H new ATOM 315 N ARG A 22 12.053 -0.795 -11.810 1.00 1.58 N ATOM 316 CA ARG A 22 11.516 -1.189 -13.109 1.00 1.64 C ATOM 317 C ARG A 22 10.186 -0.486 -13.404 1.00 1.57 C ATOM 318 O ARG A 22 9.693 -0.526 -14.531 1.00 1.65 O ATOM 319 CB ARG A 22 11.296 -2.701 -13.145 1.00 1.67 C ATOM 320 CG ARG A 22 11.458 -3.210 -14.580 1.00 1.81 C ATOM 321 CD ARG A 22 12.108 -4.595 -14.562 1.00 2.19 C ATOM 322 NE ARG A 22 11.357 -5.508 -13.696 1.00 2.69 N ATOM 323 CZ ARG A 22 11.763 -6.766 -13.465 1.00 3.31 C ATOM 324 NH1 ARG A 22 12.859 -7.238 -14.010 1.00 3.61 N ATOM 325 NH2 ARG A 22 11.053 -7.534 -12.685 1.00 4.07 N ATOM 0 H ARG A 22 11.748 -1.375 -11.029 1.00 1.58 H new ATOM 0 HA ARG A 22 12.241 -0.895 -13.868 1.00 1.64 H new ATOM 0 HB2 ARG A 22 12.011 -3.198 -12.489 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.300 -2.943 -12.773 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.486 -3.259 -15.071 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.071 -2.517 -15.156 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.148 -4.997 -15.575 1.00 2.19 H new ATOM 0 HD3 ARG A 22 13.136 -4.515 -14.210 1.00 2.19 H new ATOM 0 HE ARG A 22 10.499 -5.177 -13.255 1.00 2.69 H new ATOM 0 HH11 ARG A 22 13.420 -6.646 -14.622 1.00 3.61 H new ATOM 0 HH12 ARG A 22 13.150 -8.197 -13.821 1.00 3.61 H new ATOM 0 HH21 ARG A 22 10.199 -7.177 -12.258 1.00 4.07 H new ATOM 0 HH22 ARG A 22 11.352 -8.492 -12.503 1.00 4.07 H new ATOM 339 N LEU A 23 9.601 0.152 -12.387 1.00 1.46 N ATOM 340 CA LEU A 23 8.326 0.844 -12.570 1.00 1.41 C ATOM 341 C LEU A 23 8.519 2.147 -13.342 1.00 1.51 C ATOM 342 O LEU A 23 9.507 2.857 -13.161 1.00 1.58 O ATOM 343 CB LEU A 23 7.690 1.161 -11.209 1.00 1.30 C ATOM 344 CG LEU A 23 6.607 0.130 -10.891 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.166 0.284 -9.430 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.406 0.355 -11.814 1.00 1.22 C ATOM 0 H LEU A 23 9.984 0.203 -11.443 1.00 1.46 H new ATOM 0 HA LEU A 23 7.670 0.185 -13.138 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.453 1.153 -10.430 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.259 2.162 -11.223 1.00 1.30 H new ATOM 0 HG LEU A 23 7.003 -0.874 -11.045 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.394 -0.451 -9.204 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.021 0.126 -8.773 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.769 1.287 -9.274 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.632 -0.379 -11.589 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.010 1.359 -11.658 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.719 0.246 -12.852 1.00 1.22 H new ATOM 358 N GLU A 24 7.548 2.451 -14.199 1.00 1.55 N ATOM 359 CA GLU A 24 7.595 3.673 -14.996 1.00 1.66 C ATOM 360 C GLU A 24 6.472 4.621 -14.577 1.00 1.63 C ATOM 361 O GLU A 24 6.638 5.841 -14.573 1.00 1.71 O ATOM 362 CB GLU A 24 7.449 3.345 -16.486 1.00 1.79 C ATOM 363 CG GLU A 24 8.834 3.253 -17.131 1.00 2.10 C ATOM 364 CD GLU A 24 9.371 4.658 -17.385 1.00 2.48 C ATOM 365 OE1 GLU A 24 9.227 5.493 -16.508 1.00 2.89 O ATOM 366 OE2 GLU A 24 9.916 4.878 -18.453 1.00 3.03 O ATOM 0 H GLU A 24 6.724 1.872 -14.359 1.00 1.55 H new ATOM 0 HA GLU A 24 8.558 4.154 -14.826 1.00 1.66 H new ATOM 0 HB2 GLU A 24 6.916 2.403 -16.610 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.857 4.114 -16.981 1.00 1.79 H new ATOM 0 HG2 GLU A 24 9.514 2.704 -16.480 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.774 2.700 -18.068 1.00 2.10 H new ATOM 373 N SER A 25 5.325 4.043 -14.222 1.00 1.54 N ATOM 374 CA SER A 25 4.174 4.835 -13.800 1.00 1.52 C ATOM 375 C SER A 25 3.036 3.913 -13.378 1.00 1.41 C ATOM 376 O SER A 25 3.211 2.698 -13.280 1.00 1.40 O ATOM 377 CB SER A 25 3.693 5.736 -14.938 1.00 1.67 C ATOM 378 OG SER A 25 3.076 6.895 -14.391 1.00 2.07 O ATOM 0 H SER A 25 5.170 3.035 -14.219 1.00 1.54 H new ATOM 0 HA SER A 25 4.477 5.457 -12.958 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.533 6.022 -15.571 1.00 1.67 H new ATOM 0 HB3 SER A 25 2.986 5.198 -15.570 1.00 1.67 H new ATOM 0 HG SER A 25 2.768 7.476 -15.118 1.00 2.07 H new ATOM 384 N TYR A 26 1.865 4.494 -13.131 1.00 1.39 N ATOM 385 CA TYR A 26 0.714 3.697 -12.724 1.00 1.30 C ATOM 386 C TYR A 26 -0.595 4.387 -13.115 1.00 1.36 C ATOM 387 O TYR A 26 -0.663 5.611 -13.222 1.00 1.44 O ATOM 388 CB TYR A 26 0.750 3.421 -11.204 1.00 1.15 C ATOM 389 CG TYR A 26 0.373 4.654 -10.399 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.066 5.859 -10.577 1.00 1.74 C ATOM 391 CD2 TYR A 26 -0.674 4.582 -9.471 1.00 1.57 C ATOM 392 CE1 TYR A 26 0.709 6.989 -9.829 1.00 1.73 C ATOM 393 CE2 TYR A 26 -1.029 5.710 -8.725 1.00 1.62 C ATOM 394 CZ TYR A 26 -0.338 6.914 -8.903 1.00 1.19 C ATOM 395 OH TYR A 26 -0.689 8.030 -8.167 1.00 1.28 O ATOM 0 H TYR A 26 1.690 5.496 -13.204 1.00 1.39 H new ATOM 0 HA TYR A 26 0.764 2.742 -13.248 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.065 2.607 -10.966 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.749 3.091 -10.918 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.875 5.917 -11.290 1.00 1.74 H new ATOM 0 HD2 TYR A 26 -1.208 3.654 -9.332 1.00 1.57 H new ATOM 0 HE1 TYR A 26 1.242 7.918 -9.967 1.00 1.73 H new ATOM 0 HE2 TYR A 26 -1.837 5.652 -8.011 1.00 1.62 H new ATOM 0 HH TYR A 26 -0.903 7.762 -7.249 1.00 1.28 H new ATOM 405 N ARG A 27 -1.627 3.579 -13.328 1.00 1.34 N ATOM 406 CA ARG A 27 -2.934 4.111 -13.708 1.00 1.42 C ATOM 407 C ARG A 27 -4.020 3.555 -12.794 1.00 1.32 C ATOM 408 O ARG A 27 -4.236 2.345 -12.728 1.00 1.29 O ATOM 409 CB ARG A 27 -3.263 3.739 -15.156 1.00 1.57 C ATOM 410 CG ARG A 27 -2.666 4.784 -16.102 1.00 1.91 C ATOM 411 CD ARG A 27 -3.596 4.981 -17.300 1.00 2.15 C ATOM 412 NE ARG A 27 -3.910 3.695 -17.929 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.038 3.056 -18.721 1.00 2.96 C ATOM 414 NH1 ARG A 27 -1.852 3.558 -18.972 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.375 1.913 -19.253 1.00 3.60 N ATOM 0 H ARG A 27 -1.588 2.563 -13.246 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.897 5.196 -13.612 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.863 2.752 -15.389 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.343 3.685 -15.292 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -2.528 5.729 -15.576 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -1.682 4.462 -16.442 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -4.516 5.467 -16.976 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.125 5.642 -18.028 1.00 2.15 H new ATOM 0 HE ARG A 27 -4.822 3.272 -17.758 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -1.579 4.451 -18.561 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -1.203 3.055 -19.578 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -4.295 1.514 -19.065 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -2.719 1.418 -19.857 1.00 3.60 H new ATOM 429 N ARG A 28 -4.702 4.453 -12.089 1.00 1.31 N ATOM 430 CA ARG A 28 -5.767 4.043 -11.180 1.00 1.25 C ATOM 431 C ARG A 28 -7.130 4.401 -11.763 1.00 1.35 C ATOM 432 O ARG A 28 -7.277 5.391 -12.479 1.00 1.48 O ATOM 433 CB ARG A 28 -5.609 4.730 -9.821 1.00 1.26 C ATOM 434 CG ARG A 28 -6.617 4.147 -8.828 1.00 1.25 C ATOM 435 CD ARG A 28 -6.401 4.778 -7.451 1.00 1.52 C ATOM 436 NE ARG A 28 -7.633 4.732 -6.661 1.00 1.69 N ATOM 437 CZ ARG A 28 -8.046 3.613 -6.048 1.00 2.01 C ATOM 438 NH1 ARG A 28 -7.360 2.498 -6.134 1.00 2.51 N ATOM 439 NH2 ARG A 28 -9.150 3.633 -5.354 1.00 2.49 N ATOM 0 H ARG A 28 -4.539 5.459 -12.129 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.699 2.963 -11.048 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.594 4.591 -9.448 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.766 5.804 -9.925 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.634 4.338 -9.172 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.499 3.065 -8.767 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -5.606 4.250 -6.925 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -6.076 5.812 -7.566 1.00 1.52 H new ATOM 0 HE ARG A 28 -8.195 5.579 -6.574 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -6.495 2.472 -6.675 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -7.691 1.658 -5.660 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -9.691 4.495 -5.281 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -9.472 2.787 -4.884 1.00 2.49 H new ATOM 453 N ILE A 29 -8.125 3.580 -11.445 1.00 1.33 N ATOM 454 CA ILE A 29 -9.477 3.809 -11.938 1.00 1.45 C ATOM 455 C ILE A 29 -10.459 3.878 -10.772 1.00 1.43 C ATOM 456 O ILE A 29 -10.404 3.067 -9.846 1.00 1.36 O ATOM 457 CB ILE A 29 -9.898 2.680 -12.880 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.838 2.499 -13.971 1.00 1.57 C ATOM 459 CG2 ILE A 29 -11.235 3.028 -13.529 1.00 1.67 C ATOM 460 CD1 ILE A 29 -9.059 1.162 -14.682 1.00 1.70 C ATOM 0 H ILE A 29 -8.022 2.756 -10.853 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.487 4.755 -12.479 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.998 1.755 -12.311 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.896 3.318 -14.688 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.841 2.529 -13.532 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.534 2.223 -14.200 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.992 3.156 -12.756 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -11.134 3.954 -14.095 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -8.305 1.034 -15.458 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.979 0.349 -13.961 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -10.051 1.150 -15.134 1.00 1.70 H new ATOM 472 N THR A 30 -11.359 4.854 -10.831 1.00 1.59 N ATOM 473 CA THR A 30 -12.355 5.024 -9.776 1.00 1.64 C ATOM 474 C THR A 30 -13.543 5.835 -10.288 1.00 1.87 C ATOM 475 O THR A 30 -14.193 6.554 -9.529 1.00 2.31 O ATOM 476 CB THR A 30 -11.744 5.745 -8.572 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.911 6.801 -9.028 1.00 2.30 O ATOM 478 CG2 THR A 30 -10.916 4.759 -7.747 1.00 2.22 C ATOM 0 H THR A 30 -11.421 5.534 -11.589 1.00 1.59 H new ATOM 0 HA THR A 30 -12.694 4.033 -9.473 1.00 1.64 H new ATOM 0 HB THR A 30 -12.541 6.152 -7.950 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.520 7.265 -8.258 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.482 5.275 -6.891 1.00 2.22 H new ATOM 0 HG22 THR A 30 -11.557 3.950 -7.397 1.00 2.22 H new ATOM 0 HG23 THR A 30 -10.118 4.348 -8.365 1.00 2.22 H new ATOM 486 N SER A 31 -13.817 5.715 -11.584 1.00 2.05 N ATOM 487 CA SER A 31 -14.926 6.442 -12.188 1.00 2.29 C ATOM 488 C SER A 31 -16.256 5.807 -11.799 1.00 2.24 C ATOM 489 O SER A 31 -16.299 4.829 -11.052 1.00 2.70 O ATOM 490 CB SER A 31 -14.800 6.440 -13.712 1.00 3.07 C ATOM 491 OG SER A 31 -15.732 7.363 -14.261 1.00 3.47 O ATOM 0 H SER A 31 -13.291 5.127 -12.230 1.00 2.05 H new ATOM 0 HA SER A 31 -14.893 7.468 -11.822 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.786 6.712 -14.005 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.988 5.440 -14.103 1.00 3.07 H new ATOM 0 HG SER A 31 -15.653 7.366 -15.238 1.00 3.47 H new ATOM 497 N GLY A 32 -17.343 6.374 -12.315 1.00 2.23 N ATOM 498 CA GLY A 32 -18.675 5.854 -12.017 1.00 2.54 C ATOM 499 C GLY A 32 -19.183 4.979 -13.159 1.00 2.44 C ATOM 500 O GLY A 32 -20.384 4.905 -13.417 1.00 2.68 O ATOM 0 H GLY A 32 -17.330 7.184 -12.934 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.646 5.275 -11.094 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.365 6.682 -11.852 1.00 2.54 H new ATOM 504 N LYS A 33 -18.252 4.316 -13.840 1.00 2.37 N ATOM 505 CA LYS A 33 -18.613 3.445 -14.955 1.00 2.49 C ATOM 506 C LYS A 33 -18.117 2.025 -14.704 1.00 2.30 C ATOM 507 O LYS A 33 -18.836 1.051 -14.924 1.00 2.48 O ATOM 508 CB LYS A 33 -18.002 3.962 -16.259 1.00 2.87 C ATOM 509 CG LYS A 33 -18.743 3.350 -17.449 1.00 3.62 C ATOM 510 CD LYS A 33 -20.053 4.107 -17.679 1.00 4.07 C ATOM 511 CE LYS A 33 -21.104 3.150 -18.244 1.00 4.74 C ATOM 512 NZ LYS A 33 -21.772 2.428 -17.125 1.00 5.35 N ATOM 0 H LYS A 33 -17.252 4.364 -13.642 1.00 2.37 H new ATOM 0 HA LYS A 33 -19.700 3.441 -15.040 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -18.067 5.049 -16.297 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -16.944 3.704 -16.304 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -18.121 3.399 -18.343 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.948 2.296 -17.260 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -20.405 4.538 -16.742 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -19.891 4.934 -18.370 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -21.841 3.704 -18.825 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -20.635 2.437 -18.922 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -22.487 1.777 -17.509 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -21.064 1.887 -16.589 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -22.233 3.115 -16.495 1.00 5.35 H new ATOM 526 N CYS A 34 -16.878 1.922 -14.238 1.00 2.10 N ATOM 527 CA CYS A 34 -16.284 0.618 -13.953 1.00 1.97 C ATOM 528 C CYS A 34 -17.088 -0.106 -12.866 1.00 2.00 C ATOM 529 O CYS A 34 -17.778 0.533 -12.072 1.00 2.06 O ATOM 530 CB CYS A 34 -14.833 0.782 -13.476 1.00 1.79 C ATOM 531 SG CYS A 34 -13.691 0.487 -14.851 1.00 1.82 S ATOM 0 H CYS A 34 -16.268 2.718 -14.050 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.299 0.031 -14.871 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.684 1.786 -13.078 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.627 0.083 -12.665 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.510 0.211 -14.383 1.00 1.82 H new ATOM 536 N PRO A 35 -17.011 -1.447 -12.813 1.00 2.03 N ATOM 537 CA PRO A 35 -17.745 -2.229 -11.803 1.00 2.12 C ATOM 538 C PRO A 35 -17.024 -2.269 -10.457 1.00 1.98 C ATOM 539 O PRO A 35 -17.648 -2.422 -9.406 1.00 2.08 O ATOM 540 CB PRO A 35 -17.794 -3.613 -12.435 1.00 2.27 C ATOM 541 CG PRO A 35 -16.629 -3.700 -13.414 1.00 2.22 C ATOM 542 CD PRO A 35 -16.198 -2.267 -13.744 1.00 2.06 C ATOM 0 HA PRO A 35 -18.724 -1.807 -11.574 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.715 -4.388 -11.672 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.742 -3.768 -12.950 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.801 -4.258 -12.977 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -16.927 -4.229 -14.319 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.130 -2.120 -13.583 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.401 -2.015 -14.785 1.00 2.06 H new ATOM 550 N GLN A 36 -15.701 -2.127 -10.503 1.00 1.80 N ATOM 551 CA GLN A 36 -14.899 -2.146 -9.282 1.00 1.69 C ATOM 552 C GLN A 36 -13.668 -1.258 -9.442 1.00 1.54 C ATOM 553 O GLN A 36 -13.211 -1.000 -10.555 1.00 1.55 O ATOM 554 CB GLN A 36 -14.447 -3.571 -8.960 1.00 1.77 C ATOM 555 CG GLN A 36 -13.745 -4.174 -10.178 1.00 1.97 C ATOM 556 CD GLN A 36 -13.146 -5.525 -9.804 1.00 2.66 C ATOM 557 OE1 GLN A 36 -13.659 -6.571 -10.200 1.00 3.13 O ATOM 558 NE2 GLN A 36 -12.077 -5.566 -9.055 1.00 3.28 N ATOM 0 H GLN A 36 -15.167 -1.999 -11.362 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.517 -1.770 -8.467 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.772 -3.565 -8.105 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.306 -4.182 -8.683 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.454 -4.293 -10.997 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -12.962 -3.502 -10.529 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -11.651 -4.699 -8.726 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -11.668 -6.465 -8.799 1.00 3.28 H new ATOM 567 N LYS A 37 -13.138 -0.794 -8.313 1.00 1.47 N ATOM 568 CA LYS A 37 -11.957 0.066 -8.336 1.00 1.36 C ATOM 569 C LYS A 37 -10.687 -0.775 -8.256 1.00 1.24 C ATOM 570 O LYS A 37 -10.661 -1.827 -7.617 1.00 1.26 O ATOM 571 CB LYS A 37 -11.983 1.044 -7.159 1.00 1.41 C ATOM 572 CG LYS A 37 -13.190 1.981 -7.291 1.00 2.00 C ATOM 573 CD LYS A 37 -14.317 1.502 -6.372 1.00 2.27 C ATOM 574 CE LYS A 37 -14.106 2.070 -4.968 1.00 2.94 C ATOM 575 NZ LYS A 37 -14.657 1.122 -3.959 1.00 3.31 N ATOM 0 H LYS A 37 -13.502 -0.995 -7.382 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.965 0.626 -9.271 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -12.038 0.495 -6.219 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.061 1.625 -7.136 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.902 2.999 -7.030 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -13.535 2.002 -8.325 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -15.282 1.823 -6.764 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -14.334 0.413 -6.337 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -13.044 2.234 -4.786 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -14.598 3.039 -4.879 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -14.513 1.509 -3.004 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -15.674 0.987 -4.128 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.169 0.207 -4.039 1.00 3.31 H new ATOM 589 N ALA A 38 -9.633 -0.298 -8.911 1.00 1.19 N ATOM 590 CA ALA A 38 -8.359 -1.013 -8.909 1.00 1.12 C ATOM 591 C ALA A 38 -7.249 -0.124 -9.458 1.00 1.08 C ATOM 592 O ALA A 38 -7.472 1.039 -9.794 1.00 1.13 O ATOM 593 CB ALA A 38 -8.453 -2.278 -9.762 1.00 1.22 C ATOM 0 H ALA A 38 -9.633 0.571 -9.445 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.129 -1.287 -7.879 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.495 -2.798 -9.749 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.226 -2.932 -9.359 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.705 -2.008 -10.787 1.00 1.22 H new ATOM 599 N VAL A 39 -6.047 -0.687 -9.545 1.00 1.06 N ATOM 600 CA VAL A 39 -4.901 0.061 -10.057 1.00 1.05 C ATOM 601 C VAL A 39 -4.148 -0.762 -11.096 1.00 1.10 C ATOM 602 O VAL A 39 -4.238 -1.990 -11.130 1.00 1.14 O ATOM 603 CB VAL A 39 -3.943 0.426 -8.915 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.806 1.305 -9.447 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.705 1.196 -7.838 1.00 0.98 C ATOM 0 H VAL A 39 -5.841 -1.648 -9.271 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.275 0.974 -10.520 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.528 -0.490 -8.494 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.130 1.560 -8.630 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.257 0.763 -10.217 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.221 2.218 -9.873 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.025 1.456 -7.027 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.121 2.107 -8.268 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.513 0.576 -7.450 1.00 0.98 H new ATOM 615 N ILE A 40 -3.392 -0.063 -11.935 1.00 1.16 N ATOM 616 CA ILE A 40 -2.603 -0.718 -12.973 1.00 1.25 C ATOM 617 C ILE A 40 -1.185 -0.161 -12.968 1.00 1.21 C ATOM 618 O ILE A 40 -0.979 1.051 -12.958 1.00 1.20 O ATOM 619 CB ILE A 40 -3.227 -0.492 -14.352 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.703 -0.899 -14.318 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.490 -1.342 -15.391 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.566 0.333 -14.038 1.00 1.73 C ATOM 0 H ILE A 40 -3.308 0.953 -11.918 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.583 -1.788 -12.766 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.146 0.562 -14.618 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.989 -1.348 -15.269 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -4.866 -1.653 -13.548 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.934 -1.182 -16.373 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.439 -1.055 -15.417 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.572 -2.395 -15.124 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.617 0.043 -14.014 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.286 0.763 -13.076 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.411 1.072 -14.824 1.00 1.73 H new ATOM 634 N PHE A 41 -0.206 -1.058 -12.963 1.00 1.24 N ATOM 635 CA PHE A 41 1.190 -0.636 -12.946 1.00 1.23 C ATOM 636 C PHE A 41 1.858 -0.920 -14.286 1.00 1.38 C ATOM 637 O PHE A 41 1.531 -1.890 -14.968 1.00 1.49 O ATOM 638 CB PHE A 41 1.959 -1.374 -11.849 1.00 1.17 C ATOM 639 CG PHE A 41 1.562 -0.828 -10.501 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.732 0.532 -10.220 1.00 1.01 C ATOM 641 CD2 PHE A 41 1.026 -1.681 -9.529 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.368 1.040 -8.969 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.661 -1.173 -8.277 1.00 0.87 C ATOM 644 CZ PHE A 41 0.832 0.188 -7.997 1.00 0.85 C ATOM 0 H PHE A 41 -0.349 -2.068 -12.970 1.00 1.24 H new ATOM 0 HA PHE A 41 1.208 0.436 -12.752 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.747 -2.442 -11.897 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.032 -1.255 -12.000 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.145 1.190 -10.970 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.894 -2.731 -9.745 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.501 2.090 -8.753 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.247 -1.831 -7.527 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.550 0.580 -7.031 1.00 0.85 H new ATOM 654 N LYS A 42 2.808 -0.064 -14.645 1.00 1.40 N ATOM 655 CA LYS A 42 3.533 -0.229 -15.900 1.00 1.55 C ATOM 656 C LYS A 42 5.033 -0.168 -15.647 1.00 1.55 C ATOM 657 O LYS A 42 5.531 0.738 -14.978 1.00 1.50 O ATOM 658 CB LYS A 42 3.149 0.855 -16.911 1.00 1.64 C ATOM 659 CG LYS A 42 3.188 2.233 -16.243 1.00 2.00 C ATOM 660 CD LYS A 42 3.613 3.286 -17.267 1.00 2.06 C ATOM 661 CE LYS A 42 2.372 3.861 -17.953 1.00 2.75 C ATOM 662 NZ LYS A 42 1.757 2.817 -18.823 1.00 2.95 N ATOM 0 H LYS A 42 3.092 0.744 -14.091 1.00 1.40 H new ATOM 0 HA LYS A 42 3.265 -1.201 -16.314 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.835 0.833 -17.758 1.00 1.64 H new ATOM 0 HB3 LYS A 42 2.151 0.660 -17.304 1.00 1.64 H new ATOM 0 HG2 LYS A 42 2.207 2.480 -15.838 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.885 2.223 -15.405 1.00 2.00 H new ATOM 0 HD2 LYS A 42 4.171 4.082 -16.775 1.00 2.06 H new ATOM 0 HD3 LYS A 42 4.278 2.841 -18.008 1.00 2.06 H new ATOM 0 HE2 LYS A 42 1.653 4.197 -17.206 1.00 2.75 H new ATOM 0 HE3 LYS A 42 2.643 4.733 -18.549 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 1.284 3.272 -19.630 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 2.498 2.176 -19.172 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 1.060 2.275 -18.274 1.00 2.95 H new ATOM 676 N THR A 43 5.743 -1.148 -16.188 1.00 1.64 N ATOM 677 CA THR A 43 7.192 -1.212 -16.018 1.00 1.67 C ATOM 678 C THR A 43 7.883 -0.445 -17.146 1.00 1.80 C ATOM 679 O THR A 43 7.246 0.315 -17.874 1.00 1.84 O ATOM 680 CB THR A 43 7.666 -2.671 -16.025 1.00 1.74 C ATOM 681 OG1 THR A 43 7.507 -3.212 -17.330 1.00 1.89 O ATOM 682 CG2 THR A 43 6.839 -3.487 -15.029 1.00 1.67 C ATOM 0 H THR A 43 5.346 -1.905 -16.744 1.00 1.64 H new ATOM 0 HA THR A 43 7.450 -0.760 -15.060 1.00 1.67 H new ATOM 0 HB THR A 43 8.717 -2.712 -15.738 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.811 -4.144 -17.337 1.00 1.89 H new ATOM 0 HG21 THR A 43 7.178 -4.523 -15.037 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.962 -3.072 -14.028 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.787 -3.448 -15.311 1.00 1.67 H new ATOM 690 N LYS A 44 9.194 -0.649 -17.286 1.00 1.88 N ATOM 691 CA LYS A 44 9.950 0.033 -18.333 1.00 2.01 C ATOM 692 C LYS A 44 10.126 -0.872 -19.551 1.00 2.17 C ATOM 693 O LYS A 44 11.121 -0.781 -20.270 1.00 2.32 O ATOM 694 CB LYS A 44 11.329 0.446 -17.816 1.00 2.03 C ATOM 695 CG LYS A 44 12.048 -0.778 -17.245 1.00 2.23 C ATOM 696 CD LYS A 44 13.553 -0.642 -17.483 1.00 2.47 C ATOM 697 CE LYS A 44 14.206 0.019 -16.267 1.00 2.77 C ATOM 698 NZ LYS A 44 14.715 -1.034 -15.343 1.00 3.19 N ATOM 0 H LYS A 44 9.746 -1.272 -16.696 1.00 1.88 H new ATOM 0 HA LYS A 44 9.388 0.921 -18.623 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.916 0.882 -18.624 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.226 1.212 -17.047 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.844 -0.868 -16.178 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.675 -1.686 -17.718 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.994 -1.623 -17.657 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.738 -0.046 -18.377 1.00 2.47 H new ATOM 0 HE2 LYS A 44 15.024 0.664 -16.586 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.483 0.652 -15.752 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.684 -0.682 -14.365 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 14.121 -1.884 -15.424 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 15.696 -1.272 -15.595 1.00 3.19 H new ATOM 712 N LEU A 45 9.149 -1.748 -19.775 1.00 2.17 N ATOM 713 CA LEU A 45 9.204 -2.666 -20.908 1.00 2.34 C ATOM 714 C LEU A 45 7.932 -2.565 -21.754 1.00 2.39 C ATOM 715 O LEU A 45 7.595 -3.487 -22.498 1.00 2.52 O ATOM 716 CB LEU A 45 9.353 -4.101 -20.405 1.00 2.37 C ATOM 717 CG LEU A 45 10.833 -4.487 -20.378 1.00 2.46 C ATOM 718 CD1 LEU A 45 11.025 -5.716 -19.488 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.300 -4.811 -21.800 1.00 2.68 C ATOM 0 H LEU A 45 8.317 -1.841 -19.192 1.00 2.17 H new ATOM 0 HA LEU A 45 10.062 -2.394 -21.523 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.925 -4.193 -19.407 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.801 -4.783 -21.052 1.00 2.37 H new ATOM 0 HG LEU A 45 11.417 -3.657 -19.981 1.00 2.46 H new ATOM 0 HD11 LEU A 45 12.080 -5.990 -19.469 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.691 -5.488 -18.476 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.441 -6.547 -19.884 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.355 -5.086 -21.783 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.715 -5.641 -22.195 1.00 2.68 H new ATOM 0 HD23 LEU A 45 11.164 -3.936 -22.436 1.00 2.68 H new ATOM 731 N ALA A 46 7.227 -1.440 -21.636 1.00 2.31 N ATOM 732 CA ALA A 46 5.995 -1.237 -22.398 1.00 2.37 C ATOM 733 C ALA A 46 4.960 -2.301 -22.035 1.00 2.36 C ATOM 734 O ALA A 46 4.217 -2.785 -22.890 1.00 2.48 O ATOM 735 CB ALA A 46 6.277 -1.300 -23.902 1.00 2.57 C ATOM 0 H ALA A 46 7.484 -0.663 -21.027 1.00 2.31 H new ATOM 0 HA ALA A 46 5.602 -0.252 -22.147 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.349 -1.147 -24.453 1.00 2.57 H new ATOM 0 HB2 ALA A 46 6.991 -0.522 -24.171 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.692 -2.276 -24.154 1.00 2.57 H new ATOM 741 N LYS A 47 4.921 -2.661 -20.755 1.00 2.22 N ATOM 742 CA LYS A 47 3.973 -3.669 -20.287 1.00 2.20 C ATOM 743 C LYS A 47 3.175 -3.140 -19.100 1.00 2.02 C ATOM 744 O LYS A 47 3.707 -2.438 -18.239 1.00 1.89 O ATOM 745 CB LYS A 47 4.709 -4.942 -19.863 1.00 2.26 C ATOM 746 CG LYS A 47 5.453 -5.529 -21.063 1.00 2.67 C ATOM 747 CD LYS A 47 4.560 -6.552 -21.767 1.00 2.87 C ATOM 748 CE LYS A 47 3.686 -5.842 -22.802 1.00 3.20 C ATOM 749 NZ LYS A 47 3.270 -6.812 -23.854 1.00 3.49 N ATOM 0 H LYS A 47 5.527 -2.276 -20.031 1.00 2.22 H new ATOM 0 HA LYS A 47 3.295 -3.898 -21.109 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.412 -4.717 -19.061 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.000 -5.671 -19.470 1.00 2.26 H new ATOM 0 HG2 LYS A 47 5.731 -4.735 -21.756 1.00 2.67 H new ATOM 0 HG3 LYS A 47 6.378 -6.003 -20.734 1.00 2.67 H new ATOM 0 HD2 LYS A 47 5.173 -7.312 -22.253 1.00 2.87 H new ATOM 0 HD3 LYS A 47 3.934 -7.066 -21.038 1.00 2.87 H new ATOM 0 HE2 LYS A 47 2.807 -5.415 -22.319 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.236 -5.016 -23.252 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 2.676 -6.328 -24.557 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 4.114 -7.200 -24.322 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 2.729 -7.586 -23.418 1.00 3.49 H new ATOM 763 N ASP A 48 1.892 -3.488 -19.063 1.00 2.03 N ATOM 764 CA ASP A 48 1.023 -3.046 -17.974 1.00 1.88 C ATOM 765 C ASP A 48 0.526 -4.243 -17.172 1.00 1.86 C ATOM 766 O ASP A 48 0.296 -5.322 -17.717 1.00 2.00 O ATOM 767 CB ASP A 48 -0.182 -2.278 -18.523 1.00 1.92 C ATOM 768 CG ASP A 48 0.300 -1.160 -19.442 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.829 -1.472 -20.495 1.00 2.28 O ATOM 770 OD2 ASP A 48 0.132 -0.008 -19.077 1.00 2.27 O ATOM 0 H ASP A 48 1.434 -4.068 -19.766 1.00 2.03 H new ATOM 0 HA ASP A 48 1.604 -2.389 -17.327 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.839 -2.954 -19.070 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.766 -1.862 -17.702 1.00 1.92 H new ATOM 775 N ILE A 49 0.364 -4.038 -15.869 1.00 1.70 N ATOM 776 CA ILE A 49 -0.106 -5.106 -14.989 1.00 1.69 C ATOM 777 C ILE A 49 -1.180 -4.576 -14.043 1.00 1.56 C ATOM 778 O ILE A 49 -1.219 -3.387 -13.728 1.00 1.46 O ATOM 779 CB ILE A 49 1.055 -5.667 -14.161 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.219 -6.054 -15.090 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.584 -6.897 -13.379 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.780 -7.139 -16.085 1.00 2.11 C ATOM 0 H ILE A 49 0.549 -3.151 -15.401 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.524 -5.898 -15.610 1.00 1.69 H new ATOM 0 HB ILE A 49 1.397 -4.905 -13.460 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.566 -5.175 -15.633 1.00 1.80 H new ATOM 0 HG13 ILE A 49 3.060 -6.415 -14.497 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.412 -7.294 -12.791 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.231 -6.614 -12.713 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.236 -7.660 -14.076 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.617 -7.399 -16.733 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.456 -8.024 -15.538 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.955 -6.765 -16.691 1.00 2.11 H new ATOM 794 N CYS A 50 -2.052 -5.475 -13.592 1.00 1.60 N ATOM 795 CA CYS A 50 -3.125 -5.089 -12.679 1.00 1.51 C ATOM 796 C CYS A 50 -2.667 -5.230 -11.231 1.00 1.38 C ATOM 797 O CYS A 50 -1.925 -6.150 -10.886 1.00 1.44 O ATOM 798 CB CYS A 50 -4.359 -5.966 -12.901 1.00 1.63 C ATOM 799 SG CYS A 50 -4.998 -5.695 -14.574 1.00 1.82 S ATOM 0 H CYS A 50 -2.038 -6.464 -13.840 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.380 -4.049 -12.880 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.102 -7.016 -12.764 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.126 -5.727 -12.164 1.00 1.63 H new ATOM 804 N ALA A 51 -3.116 -4.305 -10.389 1.00 1.23 N ATOM 805 CA ALA A 51 -2.745 -4.327 -8.976 1.00 1.13 C ATOM 806 C ALA A 51 -3.901 -3.825 -8.115 1.00 1.06 C ATOM 807 O ALA A 51 -4.627 -2.908 -8.499 1.00 1.05 O ATOM 808 CB ALA A 51 -1.523 -3.442 -8.732 1.00 1.03 C ATOM 0 H ALA A 51 -3.732 -3.537 -10.656 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.509 -5.356 -8.705 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.259 -3.469 -7.675 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.685 -3.808 -9.325 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.752 -2.417 -9.022 1.00 1.03 H new ATOM 814 N ASP A 52 -4.063 -4.436 -6.944 1.00 1.07 N ATOM 815 CA ASP A 52 -5.129 -4.046 -6.033 1.00 1.06 C ATOM 816 C ASP A 52 -4.637 -2.946 -5.086 1.00 0.96 C ATOM 817 O ASP A 52 -3.451 -2.889 -4.765 1.00 0.93 O ATOM 818 CB ASP A 52 -5.589 -5.249 -5.210 1.00 1.20 C ATOM 819 CG ASP A 52 -4.396 -5.871 -4.491 1.00 1.59 C ATOM 820 OD1 ASP A 52 -3.437 -6.212 -5.163 1.00 2.22 O ATOM 821 OD2 ASP A 52 -4.461 -5.998 -3.280 1.00 2.15 O ATOM 0 H ASP A 52 -3.473 -5.197 -6.608 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.966 -3.671 -6.623 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.341 -4.939 -4.484 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.059 -5.987 -5.860 1.00 1.20 H new ATOM 826 N PRO A 53 -5.534 -2.058 -4.627 1.00 0.98 N ATOM 827 CA PRO A 53 -5.144 -0.964 -3.717 1.00 1.00 C ATOM 828 C PRO A 53 -5.015 -1.403 -2.254 1.00 1.09 C ATOM 829 O PRO A 53 -4.769 -0.579 -1.373 1.00 1.21 O ATOM 830 CB PRO A 53 -6.293 0.021 -3.884 1.00 1.10 C ATOM 831 CG PRO A 53 -7.500 -0.773 -4.370 1.00 1.13 C ATOM 832 CD PRO A 53 -6.975 -2.080 -4.973 1.00 1.07 C ATOM 0 HA PRO A 53 -4.159 -0.563 -3.957 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.514 0.518 -2.939 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -6.031 0.800 -4.600 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.182 -0.978 -3.545 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -8.059 -0.205 -5.113 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.478 -2.949 -4.549 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.130 -2.117 -6.051 1.00 1.07 H new ATOM 840 N LYS A 54 -5.178 -2.702 -1.998 1.00 1.09 N ATOM 841 CA LYS A 54 -5.068 -3.211 -0.632 1.00 1.23 C ATOM 842 C LYS A 54 -3.806 -4.058 -0.460 1.00 1.25 C ATOM 843 O LYS A 54 -3.721 -4.887 0.446 1.00 1.42 O ATOM 844 CB LYS A 54 -6.291 -4.059 -0.274 1.00 1.34 C ATOM 845 CG LYS A 54 -6.448 -5.195 -1.288 1.00 1.87 C ATOM 846 CD LYS A 54 -7.606 -6.101 -0.866 1.00 2.30 C ATOM 847 CE LYS A 54 -7.111 -7.121 0.160 1.00 2.83 C ATOM 848 NZ LYS A 54 -8.278 -7.741 0.848 1.00 3.39 N ATOM 0 H LYS A 54 -5.383 -3.409 -2.705 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.012 -2.350 0.034 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.180 -4.468 0.730 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -7.187 -3.438 -0.268 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -6.635 -4.787 -2.281 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -5.525 -5.772 -1.349 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.412 -5.503 -0.440 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.015 -6.614 -1.736 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -6.516 -7.889 -0.333 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -6.462 -6.634 0.888 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -7.941 -8.435 1.546 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -8.828 -7.003 1.331 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -8.880 -8.219 0.148 1.00 3.39 H new ATOM 862 N LYS A 55 -2.820 -3.843 -1.334 1.00 1.14 N ATOM 863 CA LYS A 55 -1.571 -4.595 -1.255 1.00 1.19 C ATOM 864 C LYS A 55 -0.490 -3.751 -0.585 1.00 1.18 C ATOM 865 O LYS A 55 -0.575 -2.524 -0.547 1.00 1.12 O ATOM 866 CB LYS A 55 -1.101 -5.007 -2.658 1.00 1.15 C ATOM 867 CG LYS A 55 -1.418 -6.486 -2.897 1.00 1.31 C ATOM 868 CD LYS A 55 -0.476 -7.353 -2.059 1.00 1.80 C ATOM 869 CE LYS A 55 -0.684 -8.826 -2.417 1.00 2.02 C ATOM 870 NZ LYS A 55 -1.785 -9.388 -1.586 1.00 2.31 N ATOM 0 H LYS A 55 -2.862 -3.164 -2.094 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.749 -5.492 -0.662 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.594 -4.393 -3.412 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.029 -4.834 -2.758 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.454 -6.694 -2.631 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.306 -6.726 -3.954 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.559 -7.066 -2.243 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -0.667 -7.195 -0.998 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -0.927 -8.923 -3.475 1.00 2.02 H new ATOM 0 HE3 LYS A 55 0.236 -9.386 -2.248 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -1.927 -10.389 -1.829 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -1.536 -9.308 -0.579 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -2.662 -8.860 -1.769 1.00 2.31 H new ATOM 884 N LYS A 56 0.526 -4.425 -0.057 1.00 1.29 N ATOM 885 CA LYS A 56 1.620 -3.732 0.613 1.00 1.34 C ATOM 886 C LYS A 56 2.566 -3.113 -0.406 1.00 1.24 C ATOM 887 O LYS A 56 3.036 -1.988 -0.234 1.00 1.23 O ATOM 888 CB LYS A 56 2.405 -4.700 1.501 1.00 1.51 C ATOM 889 CG LYS A 56 1.453 -5.366 2.498 1.00 2.15 C ATOM 890 CD LYS A 56 1.448 -4.575 3.807 1.00 2.42 C ATOM 891 CE LYS A 56 0.786 -5.410 4.905 1.00 3.16 C ATOM 892 NZ LYS A 56 1.389 -5.065 6.223 1.00 3.69 N ATOM 0 H LYS A 56 0.615 -5.441 -0.079 1.00 1.29 H new ATOM 0 HA LYS A 56 1.188 -2.944 1.230 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.894 -5.457 0.888 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.191 -4.165 2.034 1.00 1.51 H new ATOM 0 HG2 LYS A 56 0.446 -5.408 2.083 1.00 2.15 H new ATOM 0 HG3 LYS A 56 1.765 -6.394 2.683 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.468 -4.320 4.094 1.00 2.42 H new ATOM 0 HD3 LYS A 56 0.910 -3.636 3.675 1.00 2.42 H new ATOM 0 HE2 LYS A 56 -0.287 -5.221 4.923 1.00 3.16 H new ATOM 0 HE3 LYS A 56 0.919 -6.472 4.699 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 0.939 -5.632 6.970 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 2.409 -5.267 6.202 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 1.240 -4.055 6.419 1.00 3.69 H new ATOM 906 N TRP A 57 2.843 -3.856 -1.472 1.00 1.22 N ATOM 907 CA TRP A 57 3.736 -3.361 -2.509 1.00 1.16 C ATOM 908 C TRP A 57 2.994 -2.407 -3.442 1.00 1.02 C ATOM 909 O TRP A 57 3.587 -1.488 -4.008 1.00 0.98 O ATOM 910 CB TRP A 57 4.351 -4.512 -3.317 1.00 1.22 C ATOM 911 CG TRP A 57 3.283 -5.332 -3.968 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.663 -6.394 -3.402 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.720 -5.195 -5.304 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.750 -6.910 -4.302 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.746 -6.205 -5.489 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.955 -4.299 -6.360 1.00 1.09 C ATOM 917 CZ2 TRP A 57 1.032 -6.321 -6.682 1.00 1.26 C ATOM 918 CZ3 TRP A 57 2.238 -4.413 -7.561 1.00 1.11 C ATOM 919 CH2 TRP A 57 1.279 -5.422 -7.722 1.00 1.20 C ATOM 0 H TRP A 57 2.468 -4.790 -1.638 1.00 1.22 H new ATOM 0 HA TRP A 57 4.546 -2.822 -2.017 1.00 1.16 H new ATOM 0 HB2 TRP A 57 5.022 -4.111 -4.077 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.952 -5.143 -2.661 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.851 -6.776 -2.409 1.00 1.32 H new ATOM 0 HE1 TRP A 57 1.152 -7.714 -4.112 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.692 -3.518 -6.247 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 0.294 -7.100 -6.800 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.427 -3.719 -8.366 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.731 -5.504 -8.649 1.00 1.20 H new ATOM 930 N VAL A 58 1.684 -2.614 -3.580 1.00 0.97 N ATOM 931 CA VAL A 58 0.882 -1.740 -4.429 1.00 0.87 C ATOM 932 C VAL A 58 0.706 -0.395 -3.738 1.00 0.89 C ATOM 933 O VAL A 58 0.819 0.661 -4.359 1.00 0.88 O ATOM 934 CB VAL A 58 -0.498 -2.351 -4.710 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.312 -1.407 -5.608 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.326 -3.700 -5.417 1.00 0.93 C ATOM 0 H VAL A 58 1.166 -3.365 -3.124 1.00 0.97 H new ATOM 0 HA VAL A 58 1.400 -1.613 -5.380 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.024 -2.496 -3.767 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.290 -1.845 -5.804 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.438 -0.447 -5.107 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.786 -1.258 -6.551 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.306 -4.134 -5.616 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.204 -3.553 -6.358 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.246 -4.374 -4.780 1.00 0.93 H new ATOM 946 N GLN A 59 0.437 -0.448 -2.436 1.00 0.99 N ATOM 947 CA GLN A 59 0.257 0.775 -1.657 1.00 1.08 C ATOM 948 C GLN A 59 1.542 1.587 -1.686 1.00 1.13 C ATOM 949 O GLN A 59 1.533 2.787 -1.959 1.00 1.21 O ATOM 950 CB GLN A 59 -0.102 0.448 -0.207 1.00 1.22 C ATOM 951 CG GLN A 59 -1.599 0.142 -0.107 1.00 1.67 C ATOM 952 CD GLN A 59 -2.395 1.421 -0.336 1.00 2.01 C ATOM 953 OE1 GLN A 59 -2.871 1.676 -1.441 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.572 2.251 0.657 1.00 2.31 N ATOM 0 H GLN A 59 0.340 -1.312 -1.903 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.558 1.349 -2.097 1.00 1.08 H new ATOM 0 HB2 GLN A 59 0.479 -0.407 0.138 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.152 1.288 0.440 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.878 -0.610 -0.846 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.832 -0.273 0.874 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -2.178 2.041 1.574 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.104 3.109 0.515 1.00 2.31 H new ATOM 963 N ASP A 60 2.650 0.906 -1.427 1.00 1.13 N ATOM 964 CA ASP A 60 3.949 1.559 -1.453 1.00 1.20 C ATOM 965 C ASP A 60 4.261 2.001 -2.879 1.00 1.12 C ATOM 966 O ASP A 60 4.878 3.041 -3.106 1.00 1.20 O ATOM 967 CB ASP A 60 5.044 0.605 -0.963 1.00 1.26 C ATOM 968 CG ASP A 60 6.061 1.376 -0.127 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.801 1.580 1.047 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.086 1.750 -0.674 1.00 1.75 O ATOM 0 H ASP A 60 2.675 -0.088 -1.199 1.00 1.13 H new ATOM 0 HA ASP A 60 3.921 2.425 -0.791 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.603 -0.196 -0.369 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.539 0.136 -1.814 1.00 1.26 H new ATOM 975 N SER A 61 3.812 1.193 -3.839 1.00 1.01 N ATOM 976 CA SER A 61 4.027 1.500 -5.247 1.00 0.96 C ATOM 977 C SER A 61 3.305 2.789 -5.616 1.00 0.98 C ATOM 978 O SER A 61 3.897 3.712 -6.174 1.00 1.05 O ATOM 979 CB SER A 61 3.507 0.365 -6.130 1.00 0.90 C ATOM 980 OG SER A 61 4.480 -0.670 -6.185 1.00 0.96 O ATOM 0 H SER A 61 3.301 0.327 -3.666 1.00 1.01 H new ATOM 0 HA SER A 61 5.098 1.619 -5.410 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.570 -0.022 -5.730 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.297 0.736 -7.133 1.00 0.90 H new ATOM 0 HG SER A 61 4.542 -1.108 -5.310 1.00 0.96 H new ATOM 986 N MET A 62 2.015 2.843 -5.292 1.00 0.97 N ATOM 987 CA MET A 62 1.216 4.031 -5.591 1.00 1.03 C ATOM 988 C MET A 62 1.791 5.252 -4.878 1.00 1.17 C ATOM 989 O MET A 62 1.937 6.321 -5.470 1.00 1.25 O ATOM 990 CB MET A 62 -0.235 3.830 -5.148 1.00 1.03 C ATOM 991 CG MET A 62 -0.965 2.959 -6.172 1.00 1.58 C ATOM 992 SD MET A 62 -2.750 3.223 -6.024 1.00 1.92 S ATOM 993 CE MET A 62 -2.978 2.351 -4.454 1.00 1.85 C ATOM 0 H MET A 62 1.506 2.090 -4.829 1.00 0.97 H new ATOM 0 HA MET A 62 1.244 4.192 -6.669 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.265 3.358 -4.166 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.734 4.794 -5.053 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.632 3.207 -7.180 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.727 1.908 -6.007 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.866 1.721 -4.513 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.105 1.730 -4.253 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.100 3.076 -3.649 1.00 1.85 H new ATOM 1003 N LYS A 63 2.125 5.075 -3.604 1.00 1.24 N ATOM 1004 CA LYS A 63 2.696 6.166 -2.823 1.00 1.40 C ATOM 1005 C LYS A 63 4.067 6.536 -3.378 1.00 1.44 C ATOM 1006 O LYS A 63 4.464 7.702 -3.380 1.00 1.58 O ATOM 1007 CB LYS A 63 2.842 5.758 -1.355 1.00 1.47 C ATOM 1008 CG LYS A 63 3.033 7.007 -0.494 1.00 1.72 C ATOM 1009 CD LYS A 63 2.899 6.634 0.984 1.00 1.92 C ATOM 1010 CE LYS A 63 4.260 6.192 1.525 1.00 2.24 C ATOM 1011 NZ LYS A 63 4.329 6.475 2.986 1.00 2.73 N ATOM 0 H LYS A 63 2.012 4.198 -3.095 1.00 1.24 H new ATOM 0 HA LYS A 63 2.026 7.023 -2.889 1.00 1.40 H new ATOM 0 HB2 LYS A 63 1.957 5.211 -1.029 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.693 5.088 -1.236 1.00 1.47 H new ATOM 0 HG2 LYS A 63 4.013 7.445 -0.682 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.291 7.761 -0.758 1.00 1.72 H new ATOM 0 HD2 LYS A 63 2.529 7.487 1.553 1.00 1.92 H new ATOM 0 HD3 LYS A 63 2.171 5.832 1.103 1.00 1.92 H new ATOM 0 HE2 LYS A 63 4.408 5.128 1.342 1.00 2.24 H new ATOM 0 HE3 LYS A 63 5.059 6.719 1.003 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 5.254 6.175 3.354 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 4.206 7.495 3.148 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 3.575 5.953 3.477 1.00 2.73 H new ATOM 1025 N TYR A 64 4.782 5.520 -3.854 1.00 1.34 N ATOM 1026 CA TYR A 64 6.110 5.722 -4.423 1.00 1.39 C ATOM 1027 C TYR A 64 6.023 6.635 -5.646 1.00 1.43 C ATOM 1028 O TYR A 64 6.777 7.599 -5.774 1.00 1.56 O ATOM 1029 CB TYR A 64 6.712 4.358 -4.816 1.00 1.30 C ATOM 1030 CG TYR A 64 8.028 4.532 -5.547 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.081 5.235 -4.951 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.185 3.984 -6.826 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.292 5.391 -5.636 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.394 4.139 -7.510 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.449 4.843 -6.915 1.00 1.48 C ATOM 1036 OH TYR A 64 11.643 4.997 -7.590 1.00 1.57 O ATOM 0 H TYR A 64 4.464 4.551 -3.857 1.00 1.34 H new ATOM 0 HA TYR A 64 6.753 6.197 -3.682 1.00 1.39 H new ATOM 0 HB2 TYR A 64 6.866 3.754 -3.922 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.010 3.816 -5.449 1.00 1.30 H new ATOM 0 HD1 TYR A 64 8.960 5.657 -3.964 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.371 3.441 -7.284 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.105 5.934 -5.178 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.515 3.716 -8.496 1.00 1.59 H new ATOM 0 HH TYR A 64 11.585 4.556 -8.463 1.00 1.57 H new ATOM 1046 N LEU A 65 5.099 6.315 -6.541 1.00 1.34 N ATOM 1047 CA LEU A 65 4.923 7.107 -7.752 1.00 1.41 C ATOM 1048 C LEU A 65 4.361 8.478 -7.413 1.00 1.53 C ATOM 1049 O LEU A 65 4.740 9.489 -7.998 1.00 1.67 O ATOM 1050 CB LEU A 65 3.972 6.397 -8.711 1.00 1.32 C ATOM 1051 CG LEU A 65 4.711 5.235 -9.367 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.725 4.395 -10.174 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.793 5.787 -10.292 1.00 1.41 C ATOM 0 H LEU A 65 4.465 5.521 -6.454 1.00 1.34 H new ATOM 0 HA LEU A 65 5.897 7.226 -8.227 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.097 6.032 -8.173 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.613 7.092 -9.470 1.00 1.32 H new ATOM 0 HG LEU A 65 5.170 4.611 -8.600 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.253 3.565 -10.643 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.952 4.006 -9.512 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.265 5.014 -10.944 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.325 4.961 -10.764 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.333 6.408 -11.060 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.495 6.387 -9.713 1.00 1.41 H new ATOM 1065 N ASP A 66 3.448 8.493 -6.460 1.00 1.50 N ATOM 1066 CA ASP A 66 2.828 9.742 -6.035 1.00 1.63 C ATOM 1067 C ASP A 66 3.823 10.611 -5.262 1.00 1.79 C ATOM 1068 O ASP A 66 3.676 11.832 -5.198 1.00 1.95 O ATOM 1069 CB ASP A 66 1.616 9.460 -5.141 1.00 1.59 C ATOM 1070 CG ASP A 66 0.352 9.405 -5.993 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.230 10.224 -6.888 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.474 8.544 -5.737 1.00 1.88 O ATOM 0 H ASP A 66 3.119 7.663 -5.966 1.00 1.50 H new ATOM 0 HA ASP A 66 2.508 10.274 -6.931 1.00 1.63 H new ATOM 0 HB2 ASP A 66 1.752 8.516 -4.614 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.522 10.238 -4.383 1.00 1.59 H new ATOM 1077 N GLN A 67 4.827 9.971 -4.658 1.00 1.77 N ATOM 1078 CA GLN A 67 5.819 10.701 -3.876 1.00 1.93 C ATOM 1079 C GLN A 67 7.011 11.139 -4.730 1.00 1.94 C ATOM 1080 O GLN A 67 7.692 12.112 -4.405 1.00 1.94 O ATOM 1081 CB GLN A 67 6.330 9.832 -2.725 1.00 1.99 C ATOM 1082 CG GLN A 67 7.078 10.708 -1.718 1.00 2.39 C ATOM 1083 CD GLN A 67 8.542 10.826 -2.133 1.00 2.65 C ATOM 1084 OE1 GLN A 67 9.054 11.930 -2.319 1.00 3.11 O ATOM 1085 NE2 GLN A 67 9.251 9.743 -2.292 1.00 3.00 N ATOM 0 H GLN A 67 4.971 8.962 -4.696 1.00 1.77 H new ATOM 0 HA GLN A 67 5.326 11.592 -3.487 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.495 9.329 -2.236 1.00 1.99 H new ATOM 0 HB3 GLN A 67 6.991 9.054 -3.108 1.00 1.99 H new ATOM 0 HG2 GLN A 67 6.622 11.697 -1.671 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.006 10.276 -0.720 1.00 2.39 H new ATOM 0 HE21 GLN A 67 8.827 8.828 -2.138 1.00 3.00 H new ATOM 0 HE22 GLN A 67 10.230 9.811 -2.570 1.00 3.00 H new