USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 41 THR OG1 : rot -170:sc= -0.116 USER MOD Set 1.2: A 45 GLN : amide:sc= -0.0121 K(o=-0.13,f=-1.7!) USER MOD Set 2.1: A 25 GLN : amide:sc= -0.0789 K(o=-2.5,f=-7!) USER MOD Set 2.2: A 40 THR OG1 : rot 89:sc= -2.38! USER MOD Set 2.3: A 46 GLN : amide:sc= 0 X(o=-2.5,f=-2.5) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -6.96! C(o=-7!,f=-17!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -57:sc= 0.00448 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 142:sc= -4.35! USER MOD Single : A 48 CYS SG : rot -11:sc= 0.951 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.164 K(o=-0.16,f=-2.3!) USER MOD Single : A 57 GLN : amide:sc= -2.03 K(o=-2,f=-8.9!) USER MOD Single : A 59 TYR OH : rot 109:sc= -0.388 USER MOD Single : A 60 MET CE :methyl -129:sc= -1.28 (180deg=-3.28!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.0079) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.885 -4.349 -2.155 1.00 0.00 N ATOM 151 CA PHE A 11 10.505 -4.442 -2.709 1.00 0.00 C ATOM 152 C PHE A 11 9.921 -5.825 -2.420 1.00 0.00 C ATOM 153 O PHE A 11 10.622 -6.817 -2.409 1.00 0.00 O ATOM 154 CB PHE A 11 10.648 -4.234 -4.220 1.00 0.00 C ATOM 155 CG PHE A 11 9.993 -2.935 -4.636 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.773 -2.544 -4.069 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.609 -2.125 -5.596 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.174 -1.344 -4.461 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.007 -0.927 -5.988 1.00 0.00 C ATOM 160 CZ PHE A 11 8.790 -0.534 -5.422 1.00 0.00 C ATOM 0 HA PHE A 11 9.838 -3.703 -2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.703 -4.221 -4.494 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.190 -5.067 -4.753 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.296 -3.170 -3.329 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.549 -2.426 -6.034 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.235 -1.041 -4.022 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.483 -0.303 -6.730 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.326 0.393 -5.726 1.00 0.00 H new ATOM 170 N VAL A 12 8.642 -5.897 -2.187 1.00 0.00 N ATOM 171 CA VAL A 12 8.007 -7.216 -1.899 1.00 0.00 C ATOM 172 C VAL A 12 8.393 -8.245 -2.963 1.00 0.00 C ATOM 173 O VAL A 12 8.517 -7.928 -4.130 1.00 0.00 O ATOM 174 CB VAL A 12 6.496 -6.961 -1.947 1.00 0.00 C ATOM 175 CG1 VAL A 12 6.075 -6.166 -0.712 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.134 -6.172 -3.215 1.00 0.00 C ATOM 0 H VAL A 12 8.006 -5.100 -2.183 1.00 0.00 H new ATOM 0 HA VAL A 12 8.329 -7.612 -0.936 1.00 0.00 H new ATOM 0 HB VAL A 12 5.973 -7.917 -1.963 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.001 -5.984 -0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.320 -6.733 0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.604 -5.213 -0.695 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.059 -5.996 -3.239 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.658 -5.216 -3.211 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.428 -6.743 -4.095 1.00 0.00 H new ATOM 186 N SER A 13 8.569 -9.476 -2.575 1.00 0.00 N ATOM 187 CA SER A 13 8.929 -10.521 -3.573 1.00 0.00 C ATOM 188 C SER A 13 7.807 -10.633 -4.609 1.00 0.00 C ATOM 189 O SER A 13 8.020 -11.048 -5.731 1.00 0.00 O ATOM 190 CB SER A 13 9.055 -11.814 -2.772 1.00 0.00 C ATOM 191 OG SER A 13 10.171 -11.714 -1.897 1.00 0.00 O ATOM 0 H SER A 13 8.480 -9.804 -1.613 1.00 0.00 H new ATOM 0 HA SER A 13 9.851 -10.295 -4.109 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.144 -11.992 -2.200 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.180 -12.662 -3.445 1.00 0.00 H new ATOM 0 HG SER A 13 10.256 -12.541 -1.379 1.00 0.00 H new ATOM 197 N LYS A 14 6.612 -10.258 -4.236 1.00 0.00 N ATOM 198 CA LYS A 14 5.471 -10.334 -5.190 1.00 0.00 C ATOM 199 C LYS A 14 4.333 -9.420 -4.722 1.00 0.00 C ATOM 200 O LYS A 14 4.549 -8.462 -4.005 1.00 0.00 O ATOM 201 CB LYS A 14 5.035 -11.799 -5.172 1.00 0.00 C ATOM 202 CG LYS A 14 4.553 -12.170 -3.767 1.00 0.00 C ATOM 203 CD LYS A 14 4.225 -13.663 -3.717 1.00 0.00 C ATOM 204 CE LYS A 14 3.104 -13.975 -4.709 1.00 0.00 C ATOM 205 NZ LYS A 14 2.245 -14.977 -4.018 1.00 0.00 N ATOM 0 H LYS A 14 6.378 -9.902 -3.309 1.00 0.00 H new ATOM 0 HA LYS A 14 5.745 -10.008 -6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.237 -11.961 -5.897 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.866 -12.441 -5.464 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.322 -11.931 -3.032 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.671 -11.584 -3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.112 -14.249 -3.959 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.921 -13.945 -2.709 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.539 -13.078 -4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.502 -14.373 -5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.452 -15.241 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.808 -15.823 -3.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.874 -14.568 -3.137 1.00 0.00 H new ATOM 219 N ARG A 15 3.124 -9.706 -5.123 1.00 0.00 N ATOM 220 CA ARG A 15 1.978 -8.851 -4.700 1.00 0.00 C ATOM 221 C ARG A 15 1.392 -9.362 -3.380 1.00 0.00 C ATOM 222 O ARG A 15 2.055 -10.032 -2.614 1.00 0.00 O ATOM 223 CB ARG A 15 0.957 -8.976 -5.830 1.00 0.00 C ATOM 224 CG ARG A 15 0.552 -10.440 -5.990 1.00 0.00 C ATOM 225 CD ARG A 15 1.139 -10.984 -7.293 1.00 0.00 C ATOM 226 NE ARG A 15 -0.035 -11.188 -8.187 1.00 0.00 N ATOM 227 CZ ARG A 15 0.144 -11.554 -9.427 1.00 0.00 C ATOM 228 NH1 ARG A 15 0.320 -12.814 -9.718 1.00 0.00 N ATOM 229 NH2 ARG A 15 0.149 -10.658 -10.377 1.00 0.00 N ATOM 0 H ARG A 15 2.880 -10.493 -5.724 1.00 0.00 H new ATOM 0 HA ARG A 15 2.273 -7.816 -4.531 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.080 -8.367 -5.611 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.381 -8.601 -6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.912 -11.024 -5.143 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.534 -10.530 -6.001 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.850 -10.283 -7.729 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.675 -11.918 -7.125 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.979 -11.042 -7.830 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.318 -13.514 -8.976 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.460 -13.099 -10.687 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.013 -9.673 -10.150 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.289 -10.943 -11.346 1.00 0.00 H new ATOM 243 N ILE A 16 0.154 -9.048 -3.102 1.00 0.00 N ATOM 244 CA ILE A 16 -0.470 -9.516 -1.824 1.00 0.00 C ATOM 245 C ILE A 16 -1.944 -9.855 -2.071 1.00 0.00 C ATOM 246 O ILE A 16 -2.500 -9.465 -3.074 1.00 0.00 O ATOM 247 CB ILE A 16 -0.363 -8.348 -0.812 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.739 -7.349 -1.219 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.042 -8.921 0.571 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.934 -6.288 -0.125 1.00 0.00 C ATOM 0 H ILE A 16 -0.453 -8.489 -3.702 1.00 0.00 H new ATOM 0 HA ILE A 16 0.031 -10.406 -1.443 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.313 -7.814 -0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.675 -7.881 -1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.471 -6.866 -2.159 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.036 -8.108 1.293 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.837 -9.602 0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.904 -9.462 0.530 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.715 -5.591 -0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.001 -5.744 0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.224 -6.775 0.806 1.00 0.00 H new ATOM 262 N PRO A 17 -2.535 -10.564 -1.140 1.00 0.00 N ATOM 263 CA PRO A 17 -3.955 -10.933 -1.256 1.00 0.00 C ATOM 264 C PRO A 17 -4.825 -9.862 -0.585 1.00 0.00 C ATOM 265 O PRO A 17 -4.757 -9.657 0.611 1.00 0.00 O ATOM 266 CB PRO A 17 -4.031 -12.253 -0.504 1.00 0.00 C ATOM 267 CG PRO A 17 -2.881 -12.236 0.462 1.00 0.00 C ATOM 268 CD PRO A 17 -1.959 -11.099 0.090 1.00 0.00 C ATOM 0 HA PRO A 17 -4.309 -11.015 -2.284 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.982 -12.351 0.020 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.956 -13.098 -1.188 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.245 -12.110 1.482 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.345 -13.184 0.429 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.921 -10.343 0.874 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.938 -11.448 -0.066 1.00 0.00 H new ATOM 276 N GLU A 18 -5.631 -9.172 -1.347 1.00 0.00 N ATOM 277 CA GLU A 18 -6.496 -8.100 -0.763 1.00 0.00 C ATOM 278 C GLU A 18 -7.193 -8.583 0.516 1.00 0.00 C ATOM 279 O GLU A 18 -7.433 -7.815 1.428 1.00 0.00 O ATOM 280 CB GLU A 18 -7.528 -7.792 -1.847 1.00 0.00 C ATOM 281 CG GLU A 18 -8.305 -6.528 -1.472 1.00 0.00 C ATOM 282 CD GLU A 18 -9.368 -6.874 -0.428 1.00 0.00 C ATOM 283 OE1 GLU A 18 -10.079 -7.845 -0.633 1.00 0.00 O ATOM 284 OE2 GLU A 18 -9.455 -6.163 0.559 1.00 0.00 O ATOM 0 H GLU A 18 -5.729 -9.304 -2.354 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.913 -7.223 -0.482 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.031 -7.654 -2.807 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.213 -8.632 -1.960 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.624 -5.774 -1.077 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.775 -6.101 -2.358 1.00 0.00 H new ATOM 291 N ASN A 19 -7.521 -9.842 0.595 1.00 0.00 N ATOM 292 CA ASN A 19 -8.204 -10.354 1.820 1.00 0.00 C ATOM 293 C ASN A 19 -7.311 -10.160 3.050 1.00 0.00 C ATOM 294 O ASN A 19 -7.770 -10.217 4.174 1.00 0.00 O ATOM 295 CB ASN A 19 -8.442 -11.841 1.552 1.00 0.00 C ATOM 296 CG ASN A 19 -7.116 -12.524 1.221 1.00 0.00 C ATOM 297 OD1 ASN A 19 -6.122 -12.300 1.882 1.00 0.00 O ATOM 298 ND2 ASN A 19 -7.061 -13.358 0.217 1.00 0.00 N ATOM 0 H ASN A 19 -7.348 -10.537 -0.131 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.135 -9.825 2.023 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.895 -12.310 2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.142 -11.964 0.725 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.182 -13.822 -0.013 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.897 -13.545 -0.337 1.00 0.00 H new ATOM 305 N ARG A 20 -6.039 -9.933 2.851 1.00 0.00 N ATOM 306 CA ARG A 20 -5.125 -9.737 4.011 1.00 0.00 C ATOM 307 C ARG A 20 -4.710 -8.271 4.121 1.00 0.00 C ATOM 308 O ARG A 20 -4.559 -7.734 5.198 1.00 0.00 O ATOM 309 CB ARG A 20 -3.908 -10.603 3.700 1.00 0.00 C ATOM 310 CG ARG A 20 -4.244 -12.069 3.962 1.00 0.00 C ATOM 311 CD ARG A 20 -3.164 -12.688 4.853 1.00 0.00 C ATOM 312 NE ARG A 20 -3.842 -13.808 5.561 1.00 0.00 N ATOM 313 CZ ARG A 20 -3.252 -14.970 5.661 1.00 0.00 C ATOM 314 NH1 ARG A 20 -2.391 -15.185 6.618 1.00 0.00 N ATOM 315 NH2 ARG A 20 -3.525 -15.915 4.804 1.00 0.00 N ATOM 0 H ARG A 20 -5.595 -9.875 1.935 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.598 -10.007 4.955 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.609 -10.468 2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.063 -10.297 4.317 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.218 -12.149 4.444 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.309 -12.613 3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.323 -13.048 4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.768 -11.957 5.558 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.767 -13.669 5.968 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.178 -14.446 7.288 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.931 -16.092 6.696 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.198 -15.747 4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.065 -16.822 4.881 1.00 0.00 H new ATOM 329 N VAL A 21 -4.512 -7.626 3.008 1.00 0.00 N ATOM 330 CA VAL A 21 -4.091 -6.193 3.040 1.00 0.00 C ATOM 331 C VAL A 21 -5.230 -5.310 3.550 1.00 0.00 C ATOM 332 O VAL A 21 -6.390 -5.652 3.440 1.00 0.00 O ATOM 333 CB VAL A 21 -3.757 -5.839 1.590 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.153 -4.435 1.541 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.750 -6.848 1.030 1.00 0.00 C ATOM 0 H VAL A 21 -4.622 -8.026 2.076 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.243 -6.036 3.707 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.666 -5.869 0.990 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.913 -4.178 0.509 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.871 -3.716 1.937 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.244 -4.409 2.142 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.515 -6.592 -0.003 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.838 -6.822 1.627 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.179 -7.849 1.067 1.00 0.00 H new ATOM 345 N VAL A 22 -4.908 -4.178 4.118 1.00 0.00 N ATOM 346 CA VAL A 22 -5.968 -3.281 4.640 1.00 0.00 C ATOM 347 C VAL A 22 -5.786 -1.857 4.120 1.00 0.00 C ATOM 348 O VAL A 22 -6.739 -1.159 3.833 1.00 0.00 O ATOM 349 CB VAL A 22 -5.791 -3.297 6.157 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.177 -4.666 6.702 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.335 -2.996 6.532 1.00 0.00 C ATOM 0 H VAL A 22 -3.954 -3.839 4.241 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.958 -3.612 4.326 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.434 -2.530 6.590 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.050 -4.676 7.785 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.218 -4.875 6.457 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.539 -5.429 6.255 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.228 -3.012 7.617 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.683 -3.750 6.092 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.058 -2.012 6.154 1.00 0.00 H new ATOM 361 N SER A 23 -4.569 -1.411 4.021 1.00 0.00 N ATOM 362 CA SER A 23 -4.323 -0.023 3.549 1.00 0.00 C ATOM 363 C SER A 23 -2.825 0.190 3.329 1.00 0.00 C ATOM 364 O SER A 23 -2.006 -0.462 3.945 1.00 0.00 O ATOM 365 CB SER A 23 -4.836 0.848 4.690 1.00 0.00 C ATOM 366 OG SER A 23 -4.713 2.217 4.334 1.00 0.00 O ATOM 0 H SER A 23 -3.732 -1.948 4.247 1.00 0.00 H new ATOM 0 HA SER A 23 -4.813 0.206 2.603 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.878 0.609 4.904 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.270 0.645 5.599 1.00 0.00 H new ATOM 0 HG SER A 23 -5.044 2.777 5.067 1.00 0.00 H new ATOM 372 N TYR A 24 -2.452 1.069 2.438 1.00 0.00 N ATOM 373 CA TYR A 24 -1.007 1.274 2.178 1.00 0.00 C ATOM 374 C TYR A 24 -0.451 2.516 2.876 1.00 0.00 C ATOM 375 O TYR A 24 -1.134 3.221 3.594 1.00 0.00 O ATOM 376 CB TYR A 24 -0.909 1.431 0.664 1.00 0.00 C ATOM 377 CG TYR A 24 -1.555 2.732 0.232 1.00 0.00 C ATOM 378 CD1 TYR A 24 -0.816 3.923 0.259 1.00 0.00 C ATOM 379 CD2 TYR A 24 -2.888 2.746 -0.194 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.412 5.126 -0.138 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.483 3.949 -0.592 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.745 5.139 -0.564 1.00 0.00 C ATOM 383 OH TYR A 24 -3.333 6.323 -0.958 1.00 0.00 O ATOM 0 H TYR A 24 -3.084 1.648 1.885 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.420 0.441 2.565 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.136 1.415 0.356 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.399 0.591 0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.213 3.913 0.586 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.458 1.829 -0.216 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.843 6.044 -0.116 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.512 3.959 -0.921 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.261 6.155 -1.225 1.00 0.00 H new ATOM 393 N GLN A 25 0.801 2.771 2.637 1.00 0.00 N ATOM 394 CA GLN A 25 1.490 3.947 3.222 1.00 0.00 C ATOM 395 C GLN A 25 2.410 4.523 2.144 1.00 0.00 C ATOM 396 O GLN A 25 3.539 4.105 1.993 1.00 0.00 O ATOM 397 CB GLN A 25 2.302 3.378 4.388 1.00 0.00 C ATOM 398 CG GLN A 25 1.492 3.497 5.681 1.00 0.00 C ATOM 399 CD GLN A 25 0.748 2.184 5.934 1.00 0.00 C ATOM 400 OE1 GLN A 25 1.104 1.156 5.395 1.00 0.00 O ATOM 401 NE2 GLN A 25 -0.280 2.176 6.738 1.00 0.00 N ATOM 0 H GLN A 25 1.393 2.193 2.041 1.00 0.00 H new ATOM 0 HA GLN A 25 0.820 4.738 3.560 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.550 2.334 4.197 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.244 3.917 4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.153 3.721 6.518 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.783 4.321 5.605 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.580 3.039 7.191 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.784 1.307 6.913 1.00 0.00 H new ATOM 410 N LEU A 26 1.925 5.444 1.363 1.00 0.00 N ATOM 411 CA LEU A 26 2.764 6.004 0.267 1.00 0.00 C ATOM 412 C LEU A 26 4.007 6.706 0.816 1.00 0.00 C ATOM 413 O LEU A 26 4.029 7.185 1.933 1.00 0.00 O ATOM 414 CB LEU A 26 1.865 6.999 -0.468 1.00 0.00 C ATOM 415 CG LEU A 26 1.379 6.380 -1.783 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.536 7.402 -2.546 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.586 5.977 -2.639 1.00 0.00 C ATOM 0 H LEU A 26 0.985 5.834 1.435 1.00 0.00 H new ATOM 0 HA LEU A 26 3.127 5.216 -0.393 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.013 7.265 0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.413 7.920 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 26 0.777 5.498 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.190 6.962 -3.481 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.323 7.690 -1.940 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.140 8.284 -2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.238 5.537 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.189 6.859 -2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.189 5.248 -2.097 1.00 0.00 H new ATOM 429 N SER A 27 5.042 6.766 0.023 1.00 0.00 N ATOM 430 CA SER A 27 6.300 7.432 0.464 1.00 0.00 C ATOM 431 C SER A 27 7.040 8.005 -0.748 1.00 0.00 C ATOM 432 O SER A 27 8.241 7.875 -0.872 1.00 0.00 O ATOM 433 CB SER A 27 7.125 6.326 1.117 1.00 0.00 C ATOM 434 OG SER A 27 8.110 6.911 1.956 1.00 0.00 O ATOM 0 H SER A 27 5.070 6.378 -0.920 1.00 0.00 H new ATOM 0 HA SER A 27 6.114 8.259 1.149 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.478 5.669 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.600 5.711 0.353 1.00 0.00 H new ATOM 0 HG SER A 27 8.668 7.521 1.429 1.00 0.00 H new ATOM 561 N GLY A 36 8.383 3.970 -3.869 1.00 0.00 N ATOM 562 CA GLY A 36 7.391 2.860 -3.953 1.00 0.00 C ATOM 563 C GLY A 36 6.325 3.076 -2.881 1.00 0.00 C ATOM 564 O GLY A 36 6.382 4.030 -2.130 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.933 2.836 -4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.885 1.899 -3.807 1.00 0.00 H new ATOM 568 N VAL A 37 5.356 2.205 -2.782 1.00 0.00 N ATOM 569 CA VAL A 37 4.312 2.394 -1.738 1.00 0.00 C ATOM 570 C VAL A 37 4.499 1.341 -0.648 1.00 0.00 C ATOM 571 O VAL A 37 5.250 0.406 -0.808 1.00 0.00 O ATOM 572 CB VAL A 37 2.976 2.174 -2.446 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.839 2.577 -1.507 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.907 3.028 -3.717 1.00 0.00 C ATOM 0 H VAL A 37 5.244 1.381 -3.372 1.00 0.00 H new ATOM 0 HA VAL A 37 4.364 3.380 -1.275 1.00 0.00 H new ATOM 0 HB VAL A 37 2.883 1.122 -2.717 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.883 2.422 -2.006 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.880 1.968 -0.604 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.943 3.629 -1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.951 2.864 -4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.003 4.081 -3.453 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.718 2.747 -4.389 1.00 0.00 H new ATOM 584 N ILE A 38 3.812 1.472 0.449 1.00 0.00 N ATOM 585 CA ILE A 38 3.941 0.451 1.524 1.00 0.00 C ATOM 586 C ILE A 38 2.554 -0.135 1.802 1.00 0.00 C ATOM 587 O ILE A 38 1.570 0.570 1.791 1.00 0.00 O ATOM 588 CB ILE A 38 4.500 1.209 2.740 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.999 1.454 2.538 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.302 0.381 4.014 1.00 0.00 C ATOM 591 CD1 ILE A 38 6.213 2.573 1.516 1.00 0.00 C ATOM 0 H ILE A 38 3.169 2.238 0.649 1.00 0.00 H new ATOM 0 HA ILE A 38 4.597 -0.379 1.263 1.00 0.00 H new ATOM 0 HB ILE A 38 3.972 2.158 2.839 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.463 1.723 3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.482 0.539 2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.701 0.927 4.869 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.239 0.196 4.166 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.825 -0.570 3.915 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.281 2.741 1.378 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.765 2.287 0.564 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.745 3.489 1.876 1.00 0.00 H new ATOM 603 N PHE A 39 2.457 -1.413 2.037 1.00 0.00 N ATOM 604 CA PHE A 39 1.117 -2.009 2.299 1.00 0.00 C ATOM 605 C PHE A 39 1.135 -2.828 3.587 1.00 0.00 C ATOM 606 O PHE A 39 1.992 -3.667 3.793 1.00 0.00 O ATOM 607 CB PHE A 39 0.824 -2.900 1.094 1.00 0.00 C ATOM 608 CG PHE A 39 0.262 -2.051 -0.018 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.114 -1.267 -0.802 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.116 -2.047 -0.262 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.589 -0.481 -1.834 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.641 -1.260 -1.293 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.789 -0.476 -2.079 1.00 0.00 C ATOM 0 H PHE A 39 3.240 -2.066 2.059 1.00 0.00 H new ATOM 0 HA PHE A 39 0.352 -1.243 2.428 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.735 -3.398 0.764 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.115 -3.681 1.367 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.177 -1.268 -0.611 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.774 -2.651 0.345 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.247 0.122 -2.442 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.704 -1.258 -1.482 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.194 0.132 -2.874 1.00 0.00 H new ATOM 623 N THR A 40 0.196 -2.589 4.458 1.00 0.00 N ATOM 624 CA THR A 40 0.155 -3.347 5.735 1.00 0.00 C ATOM 625 C THR A 40 -0.876 -4.472 5.651 1.00 0.00 C ATOM 626 O THR A 40 -1.897 -4.348 5.006 1.00 0.00 O ATOM 627 CB THR A 40 -0.260 -2.322 6.794 1.00 0.00 C ATOM 628 OG1 THR A 40 0.777 -1.365 6.959 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.517 -3.032 8.129 1.00 0.00 C ATOM 0 H THR A 40 -0.546 -1.899 4.339 1.00 0.00 H new ATOM 0 HA THR A 40 1.114 -3.810 5.968 1.00 0.00 H new ATOM 0 HB THR A 40 -1.172 -1.820 6.471 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.643 -0.625 6.330 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.812 -2.299 8.880 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.314 -3.765 8.004 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.393 -3.538 8.453 1.00 0.00 H new ATOM 637 N THR A 41 -0.619 -5.563 6.312 1.00 0.00 N ATOM 638 CA THR A 41 -1.585 -6.693 6.290 1.00 0.00 C ATOM 639 C THR A 41 -2.523 -6.594 7.495 1.00 0.00 C ATOM 640 O THR A 41 -2.278 -5.852 8.424 1.00 0.00 O ATOM 641 CB THR A 41 -0.732 -7.961 6.376 1.00 0.00 C ATOM 642 OG1 THR A 41 0.558 -7.712 5.834 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.406 -9.084 5.589 1.00 0.00 C ATOM 0 H THR A 41 0.221 -5.722 6.868 1.00 0.00 H new ATOM 0 HA THR A 41 -2.205 -6.689 5.394 1.00 0.00 H new ATOM 0 HB THR A 41 -0.633 -8.256 7.421 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.045 -8.558 5.745 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.798 -9.987 5.650 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.392 -9.281 6.009 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.509 -8.786 4.546 1.00 0.00 H new ATOM 651 N LYS A 42 -3.597 -7.334 7.487 1.00 0.00 N ATOM 652 CA LYS A 42 -4.549 -7.278 8.635 1.00 0.00 C ATOM 653 C LYS A 42 -3.932 -7.937 9.869 1.00 0.00 C ATOM 654 O LYS A 42 -4.179 -7.535 10.988 1.00 0.00 O ATOM 655 CB LYS A 42 -5.780 -8.054 8.168 1.00 0.00 C ATOM 656 CG LYS A 42 -7.027 -7.188 8.356 1.00 0.00 C ATOM 657 CD LYS A 42 -8.124 -8.014 9.030 1.00 0.00 C ATOM 658 CE LYS A 42 -9.496 -7.531 8.551 1.00 0.00 C ATOM 659 NZ LYS A 42 -9.830 -6.383 9.439 1.00 0.00 N ATOM 0 H LYS A 42 -3.858 -7.974 6.737 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.796 -6.254 8.916 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -5.672 -8.333 7.120 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.877 -8.979 8.736 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.789 -6.315 8.964 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.375 -6.819 7.391 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.996 -9.070 8.793 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.051 -7.919 10.113 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.464 -7.225 7.505 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.243 -8.321 8.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.758 -5.997 9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.860 -6.706 10.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.106 -5.644 9.338 1.00 0.00 H new ATOM 673 N LYS A 43 -3.128 -8.944 9.677 1.00 0.00 N ATOM 674 CA LYS A 43 -2.496 -9.625 10.843 1.00 0.00 C ATOM 675 C LYS A 43 -1.655 -8.623 11.635 1.00 0.00 C ATOM 676 O LYS A 43 -1.903 -8.366 12.797 1.00 0.00 O ATOM 677 CB LYS A 43 -1.610 -10.714 10.241 1.00 0.00 C ATOM 678 CG LYS A 43 -2.044 -12.082 10.774 1.00 0.00 C ATOM 679 CD LYS A 43 -0.834 -12.820 11.349 1.00 0.00 C ATOM 680 CE LYS A 43 -0.661 -14.160 10.629 1.00 0.00 C ATOM 681 NZ LYS A 43 -0.549 -15.171 11.718 1.00 0.00 N ATOM 0 H LYS A 43 -2.880 -9.326 8.764 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.233 -10.041 11.530 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.683 -10.696 9.154 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.566 -10.529 10.494 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.806 -11.958 11.544 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.493 -12.669 9.973 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.064 -12.214 11.231 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.970 -12.985 12.418 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.510 -14.372 9.980 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.229 -14.158 9.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.428 -16.117 11.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.272 -14.948 12.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.413 -15.155 12.297 1.00 0.00 H new ATOM 695 N GLY A 44 -0.664 -8.054 11.012 1.00 0.00 N ATOM 696 CA GLY A 44 0.196 -7.065 11.720 1.00 0.00 C ATOM 697 C GLY A 44 1.556 -6.970 11.027 1.00 0.00 C ATOM 698 O GLY A 44 2.583 -6.886 11.670 1.00 0.00 O ATOM 0 H GLY A 44 -0.411 -8.231 10.040 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.288 -6.088 11.727 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.328 -7.363 12.760 1.00 0.00 H new ATOM 702 N GLN A 45 1.574 -6.979 9.722 1.00 0.00 N ATOM 703 CA GLN A 45 2.873 -6.885 8.995 1.00 0.00 C ATOM 704 C GLN A 45 2.910 -5.605 8.155 1.00 0.00 C ATOM 705 O GLN A 45 1.933 -4.891 8.057 1.00 0.00 O ATOM 706 CB GLN A 45 2.920 -8.121 8.098 1.00 0.00 C ATOM 707 CG GLN A 45 4.318 -8.740 8.157 1.00 0.00 C ATOM 708 CD GLN A 45 4.407 -9.895 7.156 1.00 0.00 C ATOM 709 OE1 GLN A 45 3.558 -10.041 6.301 1.00 0.00 O ATOM 710 NE2 GLN A 45 5.409 -10.727 7.230 1.00 0.00 N ATOM 0 H GLN A 45 0.747 -7.047 9.128 1.00 0.00 H new ATOM 0 HA GLN A 45 3.726 -6.847 9.673 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.175 -8.847 8.422 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.674 -7.848 7.072 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.071 -7.986 7.927 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.525 -9.101 9.164 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.122 -10.604 7.949 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.479 -11.501 6.569 1.00 0.00 H new ATOM 719 N GLN A 46 4.027 -5.307 7.550 1.00 0.00 N ATOM 720 CA GLN A 46 4.111 -4.070 6.723 1.00 0.00 C ATOM 721 C GLN A 46 5.232 -4.190 5.685 1.00 0.00 C ATOM 722 O GLN A 46 6.393 -3.994 5.986 1.00 0.00 O ATOM 723 CB GLN A 46 4.423 -2.950 7.715 1.00 0.00 C ATOM 724 CG GLN A 46 3.281 -1.934 7.710 1.00 0.00 C ATOM 725 CD GLN A 46 3.774 -0.605 8.282 1.00 0.00 C ATOM 726 OE1 GLN A 46 4.461 -0.579 9.284 1.00 0.00 O ATOM 727 NE2 GLN A 46 3.450 0.509 7.684 1.00 0.00 N ATOM 0 H GLN A 46 4.881 -5.863 7.592 1.00 0.00 H new ATOM 0 HA GLN A 46 3.189 -3.886 6.171 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.554 -3.362 8.716 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.360 -2.462 7.446 1.00 0.00 H new ATOM 0 HG2 GLN A 46 2.913 -1.790 6.694 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.445 -2.308 8.301 1.00 0.00 H new ATOM 0 HE21 GLN A 46 2.873 0.487 6.843 1.00 0.00 H new ATOM 0 HE22 GLN A 46 3.773 1.401 8.058 1.00 0.00 H new ATOM 736 N SER A 47 4.891 -4.507 4.467 1.00 0.00 N ATOM 737 CA SER A 47 5.933 -4.635 3.410 1.00 0.00 C ATOM 738 C SER A 47 5.871 -3.433 2.464 1.00 0.00 C ATOM 739 O SER A 47 5.089 -2.521 2.654 1.00 0.00 O ATOM 740 CB SER A 47 5.586 -5.923 2.667 1.00 0.00 C ATOM 741 OG SER A 47 6.719 -6.359 1.928 1.00 0.00 O ATOM 0 H SER A 47 3.935 -4.683 4.158 1.00 0.00 H new ATOM 0 HA SER A 47 6.942 -4.664 3.822 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.281 -6.694 3.375 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.743 -5.754 1.997 1.00 0.00 H new ATOM 0 HG SER A 47 6.777 -7.337 1.964 1.00 0.00 H new ATOM 747 N CYS A 48 6.687 -3.421 1.447 1.00 0.00 N ATOM 748 CA CYS A 48 6.672 -2.275 0.492 1.00 0.00 C ATOM 749 C CYS A 48 6.048 -2.705 -0.838 1.00 0.00 C ATOM 750 O CYS A 48 6.488 -3.649 -1.457 1.00 0.00 O ATOM 751 CB CYS A 48 8.143 -1.905 0.296 1.00 0.00 C ATOM 752 SG CYS A 48 8.265 -0.169 -0.199 1.00 0.00 S ATOM 0 H CYS A 48 7.364 -4.154 1.235 1.00 0.00 H new ATOM 0 HA CYS A 48 6.085 -1.435 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.697 -2.071 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.592 -2.544 -0.464 1.00 0.00 H new ATOM 0 HG CYS A 48 7.084 0.279 -0.505 1.00 0.00 H new ATOM 757 N GLY A 49 5.037 -2.014 -1.290 1.00 0.00 N ATOM 758 CA GLY A 49 4.402 -2.390 -2.581 1.00 0.00 C ATOM 759 C GLY A 49 4.888 -1.450 -3.674 1.00 0.00 C ATOM 760 O GLY A 49 5.063 -0.266 -3.464 1.00 0.00 O ATOM 0 H GLY A 49 4.625 -1.207 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.650 -3.420 -2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.317 -2.336 -2.495 1.00 0.00 H new ATOM 764 N ASP A 50 5.107 -1.972 -4.841 1.00 0.00 N ATOM 765 CA ASP A 50 5.583 -1.115 -5.962 1.00 0.00 C ATOM 766 C ASP A 50 4.380 -0.556 -6.736 1.00 0.00 C ATOM 767 O ASP A 50 3.468 -1.290 -7.061 1.00 0.00 O ATOM 768 CB ASP A 50 6.417 -2.050 -6.842 1.00 0.00 C ATOM 769 CG ASP A 50 7.224 -1.222 -7.842 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.674 -0.273 -8.376 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.379 -1.551 -8.060 1.00 0.00 O ATOM 0 H ASP A 50 4.978 -2.957 -5.072 1.00 0.00 H new ATOM 0 HA ASP A 50 6.165 -0.258 -5.622 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.087 -2.648 -6.224 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.766 -2.746 -7.371 1.00 0.00 H new ATOM 776 N PRO A 51 4.409 0.727 -7.008 1.00 0.00 N ATOM 777 CA PRO A 51 3.294 1.369 -7.751 1.00 0.00 C ATOM 778 C PRO A 51 3.215 0.822 -9.177 1.00 0.00 C ATOM 779 O PRO A 51 2.185 0.880 -9.818 1.00 0.00 O ATOM 780 CB PRO A 51 3.660 2.853 -7.744 1.00 0.00 C ATOM 781 CG PRO A 51 5.141 2.868 -7.558 1.00 0.00 C ATOM 782 CD PRO A 51 5.460 1.696 -6.671 1.00 0.00 C ATOM 0 HA PRO A 51 2.317 1.180 -7.306 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.372 3.338 -8.677 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.153 3.384 -6.938 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.655 2.784 -8.515 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.467 3.803 -7.102 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.455 1.298 -6.871 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.433 1.970 -5.616 1.00 0.00 H new ATOM 790 N LYS A 52 4.291 0.279 -9.677 1.00 0.00 N ATOM 791 CA LYS A 52 4.261 -0.281 -11.056 1.00 0.00 C ATOM 792 C LYS A 52 3.428 -1.564 -11.069 1.00 0.00 C ATOM 793 O LYS A 52 2.874 -1.945 -12.080 1.00 0.00 O ATOM 794 CB LYS A 52 5.721 -0.584 -11.395 1.00 0.00 C ATOM 795 CG LYS A 52 6.215 0.400 -12.455 1.00 0.00 C ATOM 796 CD LYS A 52 7.435 -0.186 -13.168 1.00 0.00 C ATOM 797 CE LYS A 52 7.224 -0.123 -14.682 1.00 0.00 C ATOM 798 NZ LYS A 52 8.187 -1.111 -15.244 1.00 0.00 N ATOM 0 H LYS A 52 5.185 0.199 -9.193 1.00 0.00 H new ATOM 0 HA LYS A 52 3.815 0.404 -11.777 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.336 -0.508 -10.499 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.815 -1.606 -11.761 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.422 0.603 -13.175 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.474 1.351 -11.990 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.331 0.369 -12.892 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.591 -1.218 -12.855 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.198 -0.376 -14.949 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.416 0.879 -15.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.103 -1.127 -16.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.156 -0.841 -14.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.975 -2.056 -14.865 1.00 0.00 H new ATOM 812 N GLN A 53 3.333 -2.226 -9.948 1.00 0.00 N ATOM 813 CA GLN A 53 2.531 -3.481 -9.890 1.00 0.00 C ATOM 814 C GLN A 53 1.040 -3.153 -10.005 1.00 0.00 C ATOM 815 O GLN A 53 0.635 -2.014 -9.886 1.00 0.00 O ATOM 816 CB GLN A 53 2.847 -4.094 -8.526 1.00 0.00 C ATOM 817 CG GLN A 53 4.108 -4.951 -8.637 1.00 0.00 C ATOM 818 CD GLN A 53 3.769 -6.268 -9.335 1.00 0.00 C ATOM 819 OE1 GLN A 53 2.613 -6.610 -9.486 1.00 0.00 O ATOM 820 NE2 GLN A 53 4.736 -7.029 -9.773 1.00 0.00 N ATOM 0 H GLN A 53 3.776 -1.952 -9.071 1.00 0.00 H new ATOM 0 HA GLN A 53 2.770 -4.166 -10.704 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.992 -3.307 -7.786 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.009 -4.702 -8.185 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.875 -4.417 -9.197 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.516 -5.147 -7.645 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.707 -6.743 -9.647 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.520 -7.909 -10.241 1.00 0.00 H new ATOM 829 N GLU A 54 0.225 -4.139 -10.250 1.00 0.00 N ATOM 830 CA GLU A 54 -1.237 -3.878 -10.392 1.00 0.00 C ATOM 831 C GLU A 54 -1.965 -4.005 -9.052 1.00 0.00 C ATOM 832 O GLU A 54 -3.051 -3.486 -8.887 1.00 0.00 O ATOM 833 CB GLU A 54 -1.732 -4.947 -11.366 1.00 0.00 C ATOM 834 CG GLU A 54 -1.557 -6.335 -10.742 1.00 0.00 C ATOM 835 CD GLU A 54 -1.022 -7.306 -11.799 1.00 0.00 C ATOM 836 OE1 GLU A 54 -1.773 -7.642 -12.699 1.00 0.00 O ATOM 837 OE2 GLU A 54 0.130 -7.696 -11.688 1.00 0.00 O ATOM 0 H GLU A 54 0.505 -5.114 -10.358 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.428 -2.865 -10.745 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.781 -4.776 -11.607 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.176 -4.886 -12.302 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.868 -6.282 -9.899 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.510 -6.693 -10.353 1.00 0.00 H new ATOM 844 N TRP A 55 -1.397 -4.691 -8.093 1.00 0.00 N ATOM 845 CA TRP A 55 -2.103 -4.825 -6.792 1.00 0.00 C ATOM 846 C TRP A 55 -1.949 -3.541 -5.986 1.00 0.00 C ATOM 847 O TRP A 55 -2.853 -3.149 -5.273 1.00 0.00 O ATOM 848 CB TRP A 55 -1.499 -6.045 -6.102 1.00 0.00 C ATOM 849 CG TRP A 55 -0.061 -5.839 -5.764 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.985 -6.156 -6.562 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.509 -5.316 -4.534 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.160 -5.864 -5.891 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.915 -5.343 -4.642 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.054 -4.822 -3.347 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.735 -4.909 -3.612 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.769 -4.379 -2.303 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.165 -4.424 -2.435 1.00 0.00 C ATOM 0 H TRP A 55 -0.491 -5.155 -8.155 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.177 -4.972 -6.909 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.058 -6.261 -5.192 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.598 -6.915 -6.751 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.915 -6.569 -7.558 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.092 -6.016 -6.275 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.128 -4.783 -3.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.809 -4.946 -3.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.327 -4.001 -1.393 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.797 -4.084 -1.628 1.00 0.00 H new ATOM 868 N VAL A 56 -0.857 -2.835 -6.135 1.00 0.00 N ATOM 869 CA VAL A 56 -0.749 -1.543 -5.410 1.00 0.00 C ATOM 870 C VAL A 56 -1.735 -0.597 -6.078 1.00 0.00 C ATOM 871 O VAL A 56 -2.570 -0.002 -5.444 1.00 0.00 O ATOM 872 CB VAL A 56 0.679 -1.030 -5.596 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.795 0.357 -4.955 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.661 -1.978 -4.916 1.00 0.00 C ATOM 0 H VAL A 56 -0.057 -3.092 -6.713 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.965 -1.632 -4.345 1.00 0.00 H new ATOM 0 HB VAL A 56 0.910 -0.974 -6.660 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.810 0.733 -5.082 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.093 1.039 -5.434 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.564 0.287 -3.892 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.677 -1.608 -5.052 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.434 -2.034 -3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.574 -2.970 -5.358 1.00 0.00 H new ATOM 884 N GLN A 57 -1.660 -0.501 -7.379 1.00 0.00 N ATOM 885 CA GLN A 57 -2.613 0.364 -8.122 1.00 0.00 C ATOM 886 C GLN A 57 -4.036 -0.119 -7.852 1.00 0.00 C ATOM 887 O GLN A 57 -4.923 0.657 -7.556 1.00 0.00 O ATOM 888 CB GLN A 57 -2.245 0.171 -9.596 1.00 0.00 C ATOM 889 CG GLN A 57 -2.153 1.533 -10.285 1.00 0.00 C ATOM 890 CD GLN A 57 -3.538 2.182 -10.320 1.00 0.00 C ATOM 891 OE1 GLN A 57 -4.510 1.592 -9.893 1.00 0.00 O ATOM 892 NE2 GLN A 57 -3.670 3.382 -10.814 1.00 0.00 N ATOM 0 H GLN A 57 -0.976 -0.988 -7.958 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.561 1.413 -7.830 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.293 -0.354 -9.678 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.994 -0.448 -10.090 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -1.452 2.175 -9.752 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.769 1.415 -11.298 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -2.854 3.878 -11.173 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.589 3.824 -10.841 1.00 0.00 H new ATOM 901 N ARG A 58 -4.258 -1.406 -7.933 1.00 0.00 N ATOM 902 CA ARG A 58 -5.619 -1.945 -7.659 1.00 0.00 C ATOM 903 C ARG A 58 -6.044 -1.524 -6.253 1.00 0.00 C ATOM 904 O ARG A 58 -7.041 -0.853 -6.068 1.00 0.00 O ATOM 905 CB ARG A 58 -5.473 -3.465 -7.747 1.00 0.00 C ATOM 906 CG ARG A 58 -6.786 -4.132 -7.335 1.00 0.00 C ATOM 907 CD ARG A 58 -6.636 -5.651 -7.411 1.00 0.00 C ATOM 908 NE ARG A 58 -6.495 -5.951 -8.863 1.00 0.00 N ATOM 909 CZ ARG A 58 -6.252 -7.173 -9.254 1.00 0.00 C ATOM 910 NH1 ARG A 58 -5.474 -7.942 -8.544 1.00 0.00 N ATOM 911 NH2 ARG A 58 -6.787 -7.622 -10.356 1.00 0.00 N ATOM 0 H ARG A 58 -3.555 -2.104 -8.177 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.371 -1.578 -8.357 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.209 -3.757 -8.763 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.664 -3.801 -7.098 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.055 -3.833 -6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.593 -3.803 -7.989 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.764 -5.990 -6.851 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.504 -6.155 -6.986 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.588 -5.203 -9.551 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.055 -7.589 -7.683 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.284 -8.897 -8.849 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.394 -7.019 -10.911 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.598 -8.576 -10.663 1.00 0.00 H new ATOM 925 N TYR A 59 -5.279 -1.894 -5.259 1.00 0.00 N ATOM 926 CA TYR A 59 -5.621 -1.490 -3.867 1.00 0.00 C ATOM 927 C TYR A 59 -5.735 0.033 -3.812 1.00 0.00 C ATOM 928 O TYR A 59 -6.669 0.592 -3.273 1.00 0.00 O ATOM 929 CB TYR A 59 -4.433 -1.955 -3.012 1.00 0.00 C ATOM 930 CG TYR A 59 -4.327 -3.474 -2.952 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.180 -4.303 -3.699 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.352 -4.052 -2.124 1.00 0.00 C ATOM 933 CE1 TYR A 59 -5.054 -5.696 -3.612 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.231 -5.443 -2.038 1.00 0.00 C ATOM 935 CZ TYR A 59 -4.083 -6.263 -2.783 1.00 0.00 C ATOM 936 OH TYR A 59 -3.973 -7.632 -2.695 1.00 0.00 O ATOM 0 H TYR A 59 -4.434 -2.458 -5.353 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.562 -1.918 -3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.510 -1.544 -3.421 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.538 -1.560 -2.002 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.932 -3.867 -4.340 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.691 -3.419 -1.550 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.709 -6.333 -4.187 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.481 -5.882 -1.397 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.154 -7.924 -3.147 1.00 0.00 H new ATOM 946 N MET A 60 -4.777 0.696 -4.395 1.00 0.00 N ATOM 947 CA MET A 60 -4.781 2.185 -4.426 1.00 0.00 C ATOM 948 C MET A 60 -6.024 2.684 -5.164 1.00 0.00 C ATOM 949 O MET A 60 -6.517 3.766 -4.913 1.00 0.00 O ATOM 950 CB MET A 60 -3.507 2.546 -5.187 1.00 0.00 C ATOM 951 CG MET A 60 -2.301 2.332 -4.269 1.00 0.00 C ATOM 952 SD MET A 60 -2.001 3.831 -3.308 1.00 0.00 S ATOM 953 CE MET A 60 -1.659 4.898 -4.719 1.00 0.00 C ATOM 0 H MET A 60 -3.979 0.262 -4.859 1.00 0.00 H new ATOM 0 HA MET A 60 -4.806 2.637 -3.434 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.414 1.929 -6.080 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.548 3.583 -5.519 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.484 1.490 -3.601 1.00 0.00 H new ATOM 0 HG3 MET A 60 -1.420 2.084 -4.861 1.00 0.00 H new ATOM 0 HE1 MET A 60 -0.720 5.427 -4.556 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.583 4.293 -5.623 1.00 0.00 H new ATOM 0 HE3 MET A 60 -2.467 5.621 -4.833 1.00 0.00 H new ATOM 963 N LYS A 61 -6.542 1.894 -6.066 1.00 0.00 N ATOM 964 CA LYS A 61 -7.762 2.313 -6.811 1.00 0.00 C ATOM 965 C LYS A 61 -8.971 2.263 -5.876 1.00 0.00 C ATOM 966 O LYS A 61 -9.735 3.204 -5.785 1.00 0.00 O ATOM 967 CB LYS A 61 -7.912 1.293 -7.942 1.00 0.00 C ATOM 968 CG LYS A 61 -8.796 1.882 -9.043 1.00 0.00 C ATOM 969 CD LYS A 61 -7.987 2.012 -10.334 1.00 0.00 C ATOM 970 CE LYS A 61 -8.936 2.250 -11.510 1.00 0.00 C ATOM 971 NZ LYS A 61 -8.096 2.895 -12.557 1.00 0.00 N ATOM 0 H LYS A 61 -6.173 0.977 -6.318 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.690 3.330 -7.197 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.933 1.034 -8.346 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.353 0.372 -7.560 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.663 1.243 -9.208 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.173 2.858 -8.738 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.280 2.837 -10.251 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.403 1.107 -10.502 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.364 1.314 -11.868 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.769 2.891 -11.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.677 3.090 -13.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.708 3.787 -12.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.315 2.259 -12.816 1.00 0.00 H new ATOM 985 N ASN A 62 -9.141 1.179 -5.168 1.00 0.00 N ATOM 986 CA ASN A 62 -10.289 1.081 -4.226 1.00 0.00 C ATOM 987 C ASN A 62 -10.012 1.954 -3.000 1.00 0.00 C ATOM 988 O ASN A 62 -10.914 2.461 -2.364 1.00 0.00 O ATOM 989 CB ASN A 62 -10.362 -0.394 -3.833 1.00 0.00 C ATOM 990 CG ASN A 62 -11.510 -1.071 -4.588 1.00 0.00 C ATOM 991 OD1 ASN A 62 -11.311 -2.060 -5.261 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.714 -0.573 -4.500 1.00 0.00 N ATOM 0 H ASN A 62 -8.535 0.359 -5.202 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.226 1.422 -4.667 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.419 -0.889 -4.064 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.516 -0.487 -2.758 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.487 -1.016 -4.997 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -12.882 0.259 -3.934 1.00 0.00 H new