USER MOD reduce.3.24.130724 H: found=0, std=0, add=601, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 586 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 74 ASN : amide:sc= -0.0183 K(o=1,f=-9.4!) USER MOD Set 1.2: A 75 LYS NZ :NH3+ -120:sc= 1.04 (180deg=0) USER MOD Set 2.1: A 60 CYS SG : rot -130:sc= 0.722 USER MOD Set 2.2: A 62 ASN :FLIP amide:sc= -0.0189 F(o=-2.3,f=-1.8) USER MOD Set 2.3: A 67 CYS SG : rot 142:sc= -1.44 USER MOD Set 2.4: A 79 HIS :FLIP no HD1:sc= -1.05 F(o=-2.7,f=-1.8) USER MOD Set 2.5: A 83 CYS SG : rot 158:sc= 0.0118 USER MOD Set 3.1: A 33 CYS SG : rot -118:sc= -0.97 USER MOD Set 3.2: A 37 CYS SG : rot -112:sc= -0.53 USER MOD Set 3.3: A 49 HIS :FLIP no HE2:sc= -11.7! C(o=-14!,f=-13!) USER MOD Set 3.4: A 53 CYS SG : rot 160:sc= 0.14 USER MOD Set 4.1: A 7 HIS :FLIP no HE2:sc= -1.4 F(o=-11!,f=-10) USER MOD Set 4.2: A 9 HIS :FLIP no HE2:sc= -3.96! C(o=-13!,f=-10!) USER MOD Set 4.3: A 10 CYS SG : rot 92:sc= -1.71! USER MOD Set 4.4: A 13 CYS SG : rot -158:sc= 0.0165 USER MOD Set 4.5: A 18 CYS SG : rot 110:sc= -0.487 USER MOD Set 4.6: A 20 THR OG1 : rot 159:sc= 0.525 USER MOD Set 4.7: A 28 CYS SG : rot -59:sc= 0.0346 USER MOD Set 4.8: A 42 HIS : no HE2:sc= -2.57 K(o=-10,f=-16) USER MOD Set 4.9: A 43 SER OG : rot -47:sc= 0.0116 USER MOD Set 4.10: A 44 CYS SG : rot -100:sc= -0.88 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0984 X(o=-0.098,f=-0.0038) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -70:sc= 0.0594 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= -0.212 (180deg=-0.212) USER MOD Single : A 63 SER OG : rot 180:sc= -0.0809 USER MOD Single : A 70 THR OG1 : rot 40:sc= 0.00724 USER MOD Single : A 71 MET CE :methyl -133:sc= -2.03 (180deg=-3.96!) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 86 SER OG : rot -39:sc= 0.0064 USER MOD ----------------------------------------------------------------- ATOM 147 N GLN A 6 -16.151 10.817 7.646 1.00 0.00 N ATOM 148 CA GLN A 6 -15.690 9.449 7.853 1.00 0.00 C ATOM 149 C GLN A 6 -16.869 8.495 8.010 1.00 0.00 C ATOM 150 O GLN A 6 -17.890 8.846 8.602 1.00 0.00 O ATOM 151 CB GLN A 6 -14.789 9.374 9.087 1.00 0.00 C ATOM 152 CG GLN A 6 -15.505 9.716 10.384 1.00 0.00 C ATOM 153 CD GLN A 6 -14.559 9.816 11.564 1.00 0.00 C ATOM 154 OE1 GLN A 6 -13.777 8.902 11.827 1.00 0.00 O ATOM 155 NE2 GLN A 6 -14.624 10.931 12.283 1.00 0.00 N ATOM 0 HA GLN A 6 -15.118 9.148 6.975 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -14.375 8.369 9.164 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -13.948 10.055 8.955 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -16.032 10.662 10.265 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -16.258 8.955 10.590 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.287 11.663 12.029 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -14.011 11.055 13.089 1.00 0.00 H new ATOM 164 N HIS A 7 -16.721 7.287 7.476 1.00 0.00 N ATOM 165 CA HIS A 7 -17.775 6.281 7.557 1.00 0.00 C ATOM 166 C HIS A 7 -17.908 5.748 8.980 1.00 0.00 C ATOM 167 O HIS A 7 -16.963 5.186 9.534 1.00 0.00 O ATOM 168 CB HIS A 7 -17.485 5.130 6.593 1.00 0.00 C ATOM 169 CG HIS A 7 -17.536 5.529 5.151 1.00 0.00 C ATOM 170 ND1 HIS A 7 -18.248 6.494 4.524 1.00 0.00 N flip ATOM 171 CD2 HIS A 7 -16.793 4.905 4.171 1.00 0.00 C flip ATOM 172 CE1 HIS A 7 -17.925 6.437 3.190 1.00 0.00 C flip ATOM 173 NE2 HIS A 7 -17.045 5.470 3.004 1.00 0.00 N flip ATOM 0 H HIS A 7 -15.882 6.981 6.983 1.00 0.00 H new ATOM 0 HA HIS A 7 -18.717 6.752 7.275 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -16.499 4.722 6.814 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -18.206 4.331 6.766 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -18.903 7.143 4.961 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -16.112 4.083 4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -18.325 7.078 2.419 1.00 0.00 H new ATOM 181 N SER A 8 -19.087 5.929 9.567 1.00 0.00 N ATOM 182 CA SER A 8 -19.342 5.470 10.927 1.00 0.00 C ATOM 183 C SER A 8 -19.159 3.959 11.034 1.00 0.00 C ATOM 184 O SER A 8 -18.740 3.445 12.072 1.00 0.00 O ATOM 185 CB SER A 8 -20.758 5.855 11.361 1.00 0.00 C ATOM 186 OG SER A 8 -20.786 7.163 11.907 1.00 0.00 O ATOM 0 H SER A 8 -19.880 6.390 9.122 1.00 0.00 H new ATOM 0 HA SER A 8 -18.623 5.954 11.588 1.00 0.00 H new ATOM 0 HB2 SER A 8 -21.432 5.800 10.506 1.00 0.00 H new ATOM 0 HB3 SER A 8 -21.122 5.141 12.100 1.00 0.00 H new ATOM 0 HG SER A 8 -21.702 7.386 12.175 1.00 0.00 H new ATOM 192 N HIS A 9 -19.476 3.253 9.954 1.00 0.00 N ATOM 193 CA HIS A 9 -19.346 1.800 9.925 1.00 0.00 C ATOM 194 C HIS A 9 -17.882 1.388 9.797 1.00 0.00 C ATOM 195 O HIS A 9 -17.306 0.811 10.719 1.00 0.00 O ATOM 196 CB HIS A 9 -20.155 1.218 8.766 1.00 0.00 C ATOM 197 CG HIS A 9 -19.779 -0.190 8.421 1.00 0.00 C ATOM 198 ND1 HIS A 9 -18.800 -0.674 7.621 1.00 0.00 N flip ATOM 199 CD2 HIS A 9 -20.445 -1.291 8.918 1.00 0.00 C flip ATOM 200 CE1 HIS A 9 -18.890 -2.044 7.650 1.00 0.00 C flip ATOM 201 NE2 HIS A 9 -19.890 -2.391 8.440 1.00 0.00 N flip ATOM 0 H HIS A 9 -19.825 3.663 9.087 1.00 0.00 H new ATOM 0 HA HIS A 9 -19.735 1.406 10.864 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -21.214 1.250 9.021 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -20.019 1.848 7.887 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -18.122 -0.123 7.095 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -21.288 -1.259 9.592 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -18.247 -2.727 7.114 1.00 0.00 H new ATOM 209 N CYS A 10 -17.286 1.688 8.648 1.00 0.00 N ATOM 210 CA CYS A 10 -15.891 1.349 8.397 1.00 0.00 C ATOM 211 C CYS A 10 -15.020 1.710 9.597 1.00 0.00 C ATOM 212 O CYS A 10 -14.315 0.861 10.145 1.00 0.00 O ATOM 213 CB CYS A 10 -15.384 2.073 7.149 1.00 0.00 C ATOM 214 SG CYS A 10 -16.352 1.728 5.645 1.00 0.00 S ATOM 0 H CYS A 10 -17.749 2.166 7.875 1.00 0.00 H new ATOM 0 HA CYS A 10 -15.828 0.273 8.234 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -15.393 3.147 7.336 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.346 1.789 6.974 1.00 0.00 H new ATOM 0 HG CYS A 10 -17.289 2.620 5.518 1.00 0.00 H new ATOM 219 N VAL A 11 -15.073 2.975 10.001 1.00 0.00 N ATOM 220 CA VAL A 11 -14.291 3.449 11.137 1.00 0.00 C ATOM 221 C VAL A 11 -14.413 2.499 12.323 1.00 0.00 C ATOM 222 O VAL A 11 -13.477 2.343 13.105 1.00 0.00 O ATOM 223 CB VAL A 11 -14.732 4.858 11.573 1.00 0.00 C ATOM 224 CG1 VAL A 11 -14.571 5.847 10.429 1.00 0.00 C ATOM 225 CG2 VAL A 11 -16.170 4.835 12.070 1.00 0.00 C ATOM 0 H VAL A 11 -15.650 3.691 9.558 1.00 0.00 H new ATOM 0 HA VAL A 11 -13.251 3.487 10.812 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.092 5.182 12.394 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -14.888 6.837 10.757 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -13.525 5.883 10.124 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -15.184 5.531 9.585 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -16.466 5.839 12.374 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -16.826 4.490 11.271 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -16.250 4.159 12.922 1.00 0.00 H new ATOM 235 N ASN A 12 -15.575 1.867 12.450 1.00 0.00 N ATOM 236 CA ASN A 12 -15.821 0.932 13.542 1.00 0.00 C ATOM 237 C ASN A 12 -16.000 -0.488 13.012 1.00 0.00 C ATOM 238 O ASN A 12 -16.796 -1.264 13.541 1.00 0.00 O ATOM 239 CB ASN A 12 -17.061 1.353 14.333 1.00 0.00 C ATOM 240 CG ASN A 12 -16.744 2.381 15.401 1.00 0.00 C ATOM 241 OD1 ASN A 12 -16.011 2.101 16.350 1.00 0.00 O ATOM 242 ND2 ASN A 12 -17.296 3.579 15.252 1.00 0.00 N ATOM 0 H ASN A 12 -16.361 1.985 11.811 1.00 0.00 H new ATOM 0 HA ASN A 12 -14.954 0.948 14.203 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -17.804 1.762 13.648 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -17.507 0.474 14.799 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.119 4.311 15.940 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -17.897 3.767 14.450 1.00 0.00 H new ATOM 249 N CYS A 13 -15.253 -0.821 11.965 1.00 0.00 N ATOM 250 CA CYS A 13 -15.328 -2.147 11.363 1.00 0.00 C ATOM 251 C CYS A 13 -13.944 -2.785 11.279 1.00 0.00 C ATOM 252 O CYS A 13 -13.093 -2.349 10.503 1.00 0.00 O ATOM 253 CB CYS A 13 -15.947 -2.062 9.967 1.00 0.00 C ATOM 254 SG CYS A 13 -16.062 -3.662 9.105 1.00 0.00 S ATOM 0 H CYS A 13 -14.589 -0.191 11.516 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.959 -2.771 11.996 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -16.946 -1.634 10.050 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -15.355 -1.376 9.360 1.00 0.00 H new ATOM 0 HG CYS A 13 -16.146 -3.460 7.824 1.00 0.00 H new ATOM 259 N VAL A 14 -13.726 -3.820 12.084 1.00 0.00 N ATOM 260 CA VAL A 14 -12.447 -4.520 12.100 1.00 0.00 C ATOM 261 C VAL A 14 -12.509 -5.798 11.272 1.00 0.00 C ATOM 262 O VAL A 14 -11.567 -6.130 10.552 1.00 0.00 O ATOM 263 CB VAL A 14 -12.018 -4.872 13.537 1.00 0.00 C ATOM 264 CG1 VAL A 14 -11.776 -3.608 14.348 1.00 0.00 C ATOM 265 CG2 VAL A 14 -13.066 -5.751 14.204 1.00 0.00 C ATOM 0 H VAL A 14 -14.419 -4.192 12.734 1.00 0.00 H new ATOM 0 HA VAL A 14 -11.711 -3.844 11.664 1.00 0.00 H new ATOM 0 HB VAL A 14 -11.083 -5.430 13.492 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -11.474 -3.877 15.360 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -10.988 -3.020 13.878 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -12.693 -3.020 14.387 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.748 -5.991 15.219 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -14.018 -5.221 14.238 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -13.184 -6.672 13.634 1.00 0.00 H new ATOM 275 N SER A 15 -13.625 -6.512 11.379 1.00 0.00 N ATOM 276 CA SER A 15 -13.809 -7.757 10.642 1.00 0.00 C ATOM 277 C SER A 15 -13.364 -7.600 9.191 1.00 0.00 C ATOM 278 O SER A 15 -13.852 -6.728 8.472 1.00 0.00 O ATOM 279 CB SER A 15 -15.274 -8.193 10.694 1.00 0.00 C ATOM 280 OG SER A 15 -15.523 -9.012 11.824 1.00 0.00 O ATOM 0 H SER A 15 -14.415 -6.250 11.969 1.00 0.00 H new ATOM 0 HA SER A 15 -13.193 -8.523 11.112 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.917 -7.314 10.729 1.00 0.00 H new ATOM 0 HB3 SER A 15 -15.527 -8.737 9.784 1.00 0.00 H new ATOM 0 HG SER A 15 -16.467 -9.276 11.835 1.00 0.00 H new ATOM 286 N ARG A 16 -12.436 -8.451 8.768 1.00 0.00 N ATOM 287 CA ARG A 16 -11.924 -8.408 7.403 1.00 0.00 C ATOM 288 C ARG A 16 -12.954 -8.951 6.418 1.00 0.00 C ATOM 289 O ARG A 16 -13.157 -8.388 5.342 1.00 0.00 O ATOM 290 CB ARG A 16 -10.627 -9.212 7.296 1.00 0.00 C ATOM 291 CG ARG A 16 -9.494 -8.655 8.143 1.00 0.00 C ATOM 292 CD ARG A 16 -8.903 -7.397 7.524 1.00 0.00 C ATOM 293 NE ARG A 16 -7.699 -6.957 8.224 1.00 0.00 N ATOM 294 CZ ARG A 16 -7.720 -6.221 9.330 1.00 0.00 C ATOM 295 NH1 ARG A 16 -8.876 -5.845 9.859 1.00 0.00 N ATOM 296 NH2 ARG A 16 -6.582 -5.859 9.910 1.00 0.00 N ATOM 0 H ARG A 16 -12.023 -9.179 9.351 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.720 -7.367 7.152 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.822 -10.242 7.596 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.311 -9.239 6.253 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.863 -8.431 9.144 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.715 -9.409 8.252 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.665 -7.585 6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.646 -6.600 7.544 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.793 -7.230 7.843 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.753 -6.121 9.417 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.889 -5.280 10.708 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.690 -6.146 9.507 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.599 -5.294 10.759 1.00 0.00 H new ATOM 310 N ARG A 17 -13.602 -10.050 6.793 1.00 0.00 N ATOM 311 CA ARG A 17 -14.610 -10.670 5.942 1.00 0.00 C ATOM 312 C ARG A 17 -15.957 -9.970 6.095 1.00 0.00 C ATOM 313 O ARG A 17 -17.005 -10.615 6.120 1.00 0.00 O ATOM 314 CB ARG A 17 -14.753 -12.154 6.284 1.00 0.00 C ATOM 315 CG ARG A 17 -13.696 -13.034 5.637 1.00 0.00 C ATOM 316 CD ARG A 17 -12.297 -12.652 6.095 1.00 0.00 C ATOM 317 NE ARG A 17 -11.292 -13.608 5.639 1.00 0.00 N ATOM 318 CZ ARG A 17 -9.991 -13.343 5.598 1.00 0.00 C ATOM 319 NH1 ARG A 17 -9.540 -12.157 5.983 1.00 0.00 N ATOM 320 NH2 ARG A 17 -9.138 -14.265 5.170 1.00 0.00 N ATOM 0 H ARG A 17 -13.447 -10.529 7.680 1.00 0.00 H new ATOM 0 HA ARG A 17 -14.285 -10.572 4.906 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -14.702 -12.275 7.366 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -15.739 -12.497 5.971 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -13.889 -14.078 5.884 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -13.762 -12.946 4.553 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.051 -11.659 5.718 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.275 -12.594 7.183 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.606 -14.530 5.335 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.193 -11.445 6.312 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.540 -11.956 5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.481 -15.178 4.872 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.139 -14.061 5.139 1.00 0.00 H new ATOM 334 N CYS A 18 -15.921 -8.645 6.198 1.00 0.00 N ATOM 335 CA CYS A 18 -17.137 -7.856 6.350 1.00 0.00 C ATOM 336 C CYS A 18 -17.924 -7.812 5.043 1.00 0.00 C ATOM 337 O CYS A 18 -17.355 -7.601 3.972 1.00 0.00 O ATOM 338 CB CYS A 18 -16.795 -6.434 6.800 1.00 0.00 C ATOM 339 SG CYS A 18 -18.048 -5.191 6.351 1.00 0.00 S ATOM 0 H CYS A 18 -15.062 -8.096 6.179 1.00 0.00 H new ATOM 0 HA CYS A 18 -17.756 -8.332 7.111 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -16.664 -6.428 7.882 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.839 -6.146 6.362 1.00 0.00 H new ATOM 0 HG CYS A 18 -18.658 -4.783 7.424 1.00 0.00 H new ATOM 344 N MET A 19 -19.234 -8.012 5.140 1.00 0.00 N ATOM 345 CA MET A 19 -20.099 -7.994 3.966 1.00 0.00 C ATOM 346 C MET A 19 -21.303 -7.085 4.191 1.00 0.00 C ATOM 347 O MET A 19 -22.439 -7.457 3.896 1.00 0.00 O ATOM 348 CB MET A 19 -20.570 -9.411 3.631 1.00 0.00 C ATOM 349 CG MET A 19 -19.438 -10.356 3.259 1.00 0.00 C ATOM 350 SD MET A 19 -19.978 -12.072 3.140 1.00 0.00 S ATOM 351 CE MET A 19 -18.823 -12.706 1.926 1.00 0.00 C ATOM 0 H MET A 19 -19.720 -8.188 6.019 1.00 0.00 H new ATOM 0 HA MET A 19 -19.523 -7.603 3.127 1.00 0.00 H new ATOM 0 HB2 MET A 19 -21.106 -9.819 4.488 1.00 0.00 H new ATOM 0 HB3 MET A 19 -21.279 -9.363 2.805 1.00 0.00 H new ATOM 0 HG2 MET A 19 -19.010 -10.047 2.305 1.00 0.00 H new ATOM 0 HG3 MET A 19 -18.646 -10.279 4.004 1.00 0.00 H new ATOM 0 HE1 MET A 19 -19.029 -13.761 1.744 1.00 0.00 H new ATOM 0 HE2 MET A 19 -18.931 -12.149 0.995 1.00 0.00 H new ATOM 0 HE3 MET A 19 -17.805 -12.594 2.299 1.00 0.00 H new ATOM 361 N THR A 20 -21.047 -5.891 4.717 1.00 0.00 N ATOM 362 CA THR A 20 -22.110 -4.930 4.984 1.00 0.00 C ATOM 363 C THR A 20 -22.425 -4.101 3.744 1.00 0.00 C ATOM 364 O THR A 20 -21.521 -3.671 3.027 1.00 0.00 O ATOM 365 CB THR A 20 -21.734 -3.983 6.139 1.00 0.00 C ATOM 366 OG1 THR A 20 -21.505 -4.736 7.335 1.00 0.00 O ATOM 367 CG2 THR A 20 -22.834 -2.961 6.380 1.00 0.00 C ATOM 0 H THR A 20 -20.113 -5.567 4.966 1.00 0.00 H new ATOM 0 HA THR A 20 -22.992 -5.504 5.268 1.00 0.00 H new ATOM 0 HB THR A 20 -20.822 -3.454 5.863 1.00 0.00 H new ATOM 0 HG1 THR A 20 -20.960 -4.208 7.955 1.00 0.00 H new ATOM 0 HG21 THR A 20 -22.546 -2.303 7.200 1.00 0.00 H new ATOM 0 HG22 THR A 20 -22.986 -2.370 5.477 1.00 0.00 H new ATOM 0 HG23 THR A 20 -23.760 -3.476 6.636 1.00 0.00 H new ATOM 375 N ARG A 21 -23.712 -3.879 3.498 1.00 0.00 N ATOM 376 CA ARG A 21 -24.146 -3.102 2.343 1.00 0.00 C ATOM 377 C ARG A 21 -23.453 -1.742 2.312 1.00 0.00 C ATOM 378 O ARG A 21 -23.565 -0.939 3.239 1.00 0.00 O ATOM 379 CB ARG A 21 -25.664 -2.912 2.371 1.00 0.00 C ATOM 380 CG ARG A 21 -26.425 -3.980 1.604 1.00 0.00 C ATOM 381 CD ARG A 21 -27.925 -3.859 1.821 1.00 0.00 C ATOM 382 NE ARG A 21 -28.667 -4.898 1.111 1.00 0.00 N ATOM 383 CZ ARG A 21 -28.879 -6.114 1.601 1.00 0.00 C ATOM 384 NH1 ARG A 21 -28.409 -6.442 2.796 1.00 0.00 N ATOM 385 NH2 ARG A 21 -29.563 -7.005 0.894 1.00 0.00 N ATOM 0 H ARG A 21 -24.472 -4.226 4.083 1.00 0.00 H new ATOM 0 HA ARG A 21 -23.872 -3.651 1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -26.002 -2.910 3.407 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -25.907 -1.935 1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -26.202 -3.894 0.541 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -26.089 -4.967 1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -28.143 -3.922 2.887 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -28.262 -2.879 1.484 1.00 0.00 H new ATOM 0 HE ARG A 21 -29.043 -4.677 0.189 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -27.883 -5.760 3.342 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -28.573 -7.377 3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -29.926 -6.756 -0.026 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -29.726 -7.939 1.271 1.00 0.00 H new ATOM 399 N PRO A 22 -22.719 -1.477 1.221 1.00 0.00 N ATOM 400 CA PRO A 22 -21.993 -0.216 1.043 1.00 0.00 C ATOM 401 C PRO A 22 -22.931 0.965 0.819 1.00 0.00 C ATOM 402 O PRO A 22 -23.503 1.118 -0.260 1.00 0.00 O ATOM 403 CB PRO A 22 -21.144 -0.469 -0.205 1.00 0.00 C ATOM 404 CG PRO A 22 -21.881 -1.521 -0.959 1.00 0.00 C ATOM 405 CD PRO A 22 -22.540 -2.388 0.078 1.00 0.00 C ATOM 0 HA PRO A 22 -21.410 0.047 1.925 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -21.033 0.438 -0.798 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -20.140 -0.802 0.060 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -22.621 -1.078 -1.625 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -21.202 -2.104 -1.581 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -23.493 -2.782 -0.275 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -21.918 -3.244 0.340 1.00 0.00 H new ATOM 413 N GLU A 23 -23.082 1.798 1.844 1.00 0.00 N ATOM 414 CA GLU A 23 -23.951 2.965 1.757 1.00 0.00 C ATOM 415 C GLU A 23 -23.144 4.223 1.447 1.00 0.00 C ATOM 416 O GLU A 23 -21.925 4.265 1.612 1.00 0.00 O ATOM 417 CB GLU A 23 -24.724 3.152 3.065 1.00 0.00 C ATOM 418 CG GLU A 23 -26.079 2.466 3.074 1.00 0.00 C ATOM 419 CD GLU A 23 -26.840 2.659 1.776 1.00 0.00 C ATOM 420 OE1 GLU A 23 -26.650 1.841 0.851 1.00 0.00 O ATOM 421 OE2 GLU A 23 -27.623 3.627 1.685 1.00 0.00 O ATOM 0 H GLU A 23 -22.614 1.686 2.743 1.00 0.00 H new ATOM 0 HA GLU A 23 -24.659 2.799 0.945 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -24.125 2.766 3.890 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -24.864 4.218 3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -25.941 1.400 3.255 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -26.674 2.855 3.901 1.00 0.00 H new ATOM 428 N PRO A 24 -23.839 5.273 0.985 1.00 0.00 N ATOM 429 CA PRO A 24 -23.208 6.551 0.641 1.00 0.00 C ATOM 430 C PRO A 24 -22.707 7.299 1.872 1.00 0.00 C ATOM 431 O PRO A 24 -22.245 8.435 1.774 1.00 0.00 O ATOM 432 CB PRO A 24 -24.336 7.332 -0.037 1.00 0.00 C ATOM 433 CG PRO A 24 -25.589 6.748 0.518 1.00 0.00 C ATOM 434 CD PRO A 24 -25.295 5.294 0.763 1.00 0.00 C ATOM 0 HA PRO A 24 -22.328 6.415 0.013 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -24.266 8.398 0.181 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -24.296 7.225 -1.121 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -25.877 7.249 1.442 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -26.417 6.866 -0.180 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -25.839 4.914 1.628 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -25.581 4.677 -0.089 1.00 0.00 H new ATOM 442 N GLY A 25 -22.801 6.654 3.031 1.00 0.00 N ATOM 443 CA GLY A 25 -22.353 7.274 4.264 1.00 0.00 C ATOM 444 C GLY A 25 -21.958 6.256 5.315 1.00 0.00 C ATOM 445 O GLY A 25 -20.817 6.244 5.778 1.00 0.00 O ATOM 0 H GLY A 25 -23.180 5.713 3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -21.503 7.922 4.053 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -23.147 7.908 4.658 1.00 0.00 H new ATOM 449 N ILE A 26 -22.902 5.401 5.693 1.00 0.00 N ATOM 450 CA ILE A 26 -22.646 4.375 6.696 1.00 0.00 C ATOM 451 C ILE A 26 -21.363 3.610 6.385 1.00 0.00 C ATOM 452 O ILE A 26 -20.330 3.827 7.019 1.00 0.00 O ATOM 453 CB ILE A 26 -23.815 3.377 6.792 1.00 0.00 C ATOM 454 CG1 ILE A 26 -25.016 4.030 7.478 1.00 0.00 C ATOM 455 CG2 ILE A 26 -23.384 2.127 7.545 1.00 0.00 C ATOM 456 CD1 ILE A 26 -25.574 5.215 6.721 1.00 0.00 C ATOM 0 H ILE A 26 -23.851 5.398 5.320 1.00 0.00 H new ATOM 0 HA ILE A 26 -22.538 4.888 7.652 1.00 0.00 H new ATOM 0 HB ILE A 26 -24.109 3.087 5.783 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -25.802 3.285 7.602 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -24.722 4.353 8.477 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -24.221 1.431 7.605 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -22.555 1.653 7.019 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -23.067 2.400 8.551 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -26.423 5.628 7.266 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -24.802 5.978 6.620 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -25.899 4.894 5.731 1.00 0.00 H new ATOM 468 N SER A 27 -21.437 2.716 5.404 1.00 0.00 N ATOM 469 CA SER A 27 -20.283 1.917 5.010 1.00 0.00 C ATOM 470 C SER A 27 -20.056 1.997 3.503 1.00 0.00 C ATOM 471 O SER A 27 -20.924 2.449 2.756 1.00 0.00 O ATOM 472 CB SER A 27 -20.477 0.459 5.431 1.00 0.00 C ATOM 473 OG SER A 27 -21.316 -0.228 4.519 1.00 0.00 O ATOM 0 H SER A 27 -22.284 2.527 4.868 1.00 0.00 H new ATOM 0 HA SER A 27 -19.405 2.319 5.515 1.00 0.00 H new ATOM 0 HB2 SER A 27 -19.509 -0.039 5.485 1.00 0.00 H new ATOM 0 HB3 SER A 27 -20.912 0.420 6.430 1.00 0.00 H new ATOM 0 HG SER A 27 -22.235 0.099 4.610 1.00 0.00 H new ATOM 479 N CYS A 28 -18.882 1.556 3.064 1.00 0.00 N ATOM 480 CA CYS A 28 -18.538 1.577 1.648 1.00 0.00 C ATOM 481 C CYS A 28 -18.093 0.195 1.175 1.00 0.00 C ATOM 482 O CYS A 28 -17.910 -0.718 1.980 1.00 0.00 O ATOM 483 CB CYS A 28 -17.430 2.599 1.385 1.00 0.00 C ATOM 484 SG CYS A 28 -15.806 2.124 2.061 1.00 0.00 S ATOM 0 H CYS A 28 -18.152 1.180 3.669 1.00 0.00 H new ATOM 0 HA CYS A 28 -19.428 1.864 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -17.335 2.747 0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -17.724 3.557 1.814 1.00 0.00 H new ATOM 0 HG CYS A 28 -15.902 1.960 3.347 1.00 0.00 H new ATOM 489 N ASP A 29 -17.921 0.051 -0.134 1.00 0.00 N ATOM 490 CA ASP A 29 -17.497 -1.217 -0.714 1.00 0.00 C ATOM 491 C ASP A 29 -16.105 -1.601 -0.223 1.00 0.00 C ATOM 492 O ASP A 29 -15.215 -0.755 -0.122 1.00 0.00 O ATOM 493 CB ASP A 29 -17.507 -1.133 -2.241 1.00 0.00 C ATOM 494 CG ASP A 29 -18.652 -0.290 -2.767 1.00 0.00 C ATOM 495 OD1 ASP A 29 -19.757 -0.842 -2.955 1.00 0.00 O ATOM 496 OD2 ASP A 29 -18.444 0.921 -2.991 1.00 0.00 O ATOM 0 H ASP A 29 -18.069 0.797 -0.814 1.00 0.00 H new ATOM 0 HA ASP A 29 -18.200 -1.987 -0.396 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -16.562 -0.712 -2.585 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -17.579 -2.138 -2.657 1.00 0.00 H new ATOM 501 N LEU A 30 -15.922 -2.881 0.082 1.00 0.00 N ATOM 502 CA LEU A 30 -14.638 -3.377 0.565 1.00 0.00 C ATOM 503 C LEU A 30 -13.722 -3.739 -0.600 1.00 0.00 C ATOM 504 O LEU A 30 -14.184 -4.186 -1.650 1.00 0.00 O ATOM 505 CB LEU A 30 -14.846 -4.598 1.463 1.00 0.00 C ATOM 506 CG LEU A 30 -15.037 -4.310 2.953 1.00 0.00 C ATOM 507 CD1 LEU A 30 -15.694 -5.494 3.645 1.00 0.00 C ATOM 508 CD2 LEU A 30 -13.703 -3.980 3.607 1.00 0.00 C ATOM 0 H LEU A 30 -16.647 -3.594 0.003 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.164 -2.584 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.719 -5.144 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -13.987 -5.259 1.348 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.693 -3.446 3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -15.822 -5.271 4.704 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.668 -5.684 3.194 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -15.064 -6.376 3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -13.858 -3.778 4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -13.024 -4.825 3.494 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.271 -3.101 3.129 1.00 0.00 H new ATOM 520 N ILE A 31 -12.422 -3.545 -0.406 1.00 0.00 N ATOM 521 CA ILE A 31 -11.441 -3.854 -1.439 1.00 0.00 C ATOM 522 C ILE A 31 -10.201 -4.509 -0.841 1.00 0.00 C ATOM 523 O ILE A 31 -9.715 -4.098 0.212 1.00 0.00 O ATOM 524 CB ILE A 31 -11.018 -2.589 -2.210 1.00 0.00 C ATOM 525 CG1 ILE A 31 -10.360 -1.584 -1.263 1.00 0.00 C ATOM 526 CG2 ILE A 31 -12.221 -1.964 -2.902 1.00 0.00 C ATOM 527 CD1 ILE A 31 -8.866 -1.773 -1.125 1.00 0.00 C ATOM 0 H ILE A 31 -12.024 -3.175 0.457 1.00 0.00 H new ATOM 0 HA ILE A 31 -11.919 -4.549 -2.130 1.00 0.00 H new ATOM 0 HB ILE A 31 -10.291 -2.871 -2.971 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -10.559 -0.574 -1.623 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -10.821 -1.668 -0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -11.907 -1.071 -3.443 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -12.650 -2.680 -3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -12.969 -1.692 -2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -8.467 -1.026 -0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -8.660 -2.770 -0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.393 -1.659 -2.100 1.00 0.00 H new ATOM 539 N GLY A 32 -9.692 -5.532 -1.521 1.00 0.00 N ATOM 540 CA GLY A 32 -8.511 -6.227 -1.043 1.00 0.00 C ATOM 541 C GLY A 32 -7.235 -5.453 -1.310 1.00 0.00 C ATOM 542 O GLY A 32 -7.075 -4.851 -2.372 1.00 0.00 O ATOM 0 H GLY A 32 -10.077 -5.892 -2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.607 -6.405 0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.448 -7.203 -1.524 1.00 0.00 H new ATOM 546 N CYS A 33 -6.324 -5.467 -0.343 1.00 0.00 N ATOM 547 CA CYS A 33 -5.056 -4.760 -0.476 1.00 0.00 C ATOM 548 C CYS A 33 -4.513 -4.880 -1.897 1.00 0.00 C ATOM 549 O CYS A 33 -4.492 -5.958 -2.492 1.00 0.00 O ATOM 550 CB CYS A 33 -4.034 -5.312 0.520 1.00 0.00 C ATOM 551 SG CYS A 33 -2.663 -4.170 0.887 1.00 0.00 S ATOM 0 H CYS A 33 -6.440 -5.961 0.542 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.232 -3.706 -0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.546 -5.559 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.623 -6.241 0.125 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.539 -4.708 0.517 1.00 0.00 H new ATOM 556 N PRO A 34 -4.065 -3.746 -2.456 1.00 0.00 N ATOM 557 CA PRO A 34 -3.513 -3.697 -3.814 1.00 0.00 C ATOM 558 C PRO A 34 -2.163 -4.398 -3.916 1.00 0.00 C ATOM 559 O PRO A 34 -1.625 -4.573 -5.010 1.00 0.00 O ATOM 560 CB PRO A 34 -3.359 -2.197 -4.080 1.00 0.00 C ATOM 561 CG PRO A 34 -3.221 -1.585 -2.729 1.00 0.00 C ATOM 562 CD PRO A 34 -4.060 -2.425 -1.806 1.00 0.00 C ATOM 0 HA PRO A 34 -4.153 -4.208 -4.533 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.485 -1.992 -4.698 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.224 -1.798 -4.609 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.179 -1.576 -2.409 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.562 -0.550 -2.733 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.632 -2.472 -0.805 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.068 -2.024 -1.703 1.00 0.00 H new ATOM 570 N LEU A 35 -1.620 -4.796 -2.771 1.00 0.00 N ATOM 571 CA LEU A 35 -0.331 -5.479 -2.733 1.00 0.00 C ATOM 572 C LEU A 35 -0.500 -6.936 -2.314 1.00 0.00 C ATOM 573 O LEU A 35 0.452 -7.580 -1.872 1.00 0.00 O ATOM 574 CB LEU A 35 0.617 -4.766 -1.768 1.00 0.00 C ATOM 575 CG LEU A 35 1.113 -3.388 -2.209 1.00 0.00 C ATOM 576 CD1 LEU A 35 1.844 -2.694 -1.071 1.00 0.00 C ATOM 577 CD2 LEU A 35 2.015 -3.512 -3.429 1.00 0.00 C ATOM 0 H LEU A 35 -2.051 -4.658 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 35 0.096 -5.455 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.112 -4.658 -0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.484 -5.406 -1.602 1.00 0.00 H new ATOM 0 HG LEU A 35 0.249 -2.781 -2.481 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.189 -1.715 -1.404 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.168 -2.572 -0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.700 -3.297 -0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.359 -2.522 -3.729 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.875 -4.136 -3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.458 -3.967 -4.248 1.00 0.00 H new ATOM 589 N VAL A 36 -1.717 -7.451 -2.458 1.00 0.00 N ATOM 590 CA VAL A 36 -2.009 -8.833 -2.098 1.00 0.00 C ATOM 591 C VAL A 36 -1.366 -9.203 -0.766 1.00 0.00 C ATOM 592 O VAL A 36 -0.907 -10.329 -0.577 1.00 0.00 O ATOM 593 CB VAL A 36 -1.518 -9.812 -3.182 1.00 0.00 C ATOM 594 CG1 VAL A 36 -2.140 -9.473 -4.528 1.00 0.00 C ATOM 595 CG2 VAL A 36 0.000 -9.793 -3.267 1.00 0.00 C ATOM 0 H VAL A 36 -2.516 -6.932 -2.821 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.092 -8.914 -2.010 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.831 -10.819 -2.907 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.782 -10.175 -5.281 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.225 -9.542 -4.455 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.859 -8.459 -4.814 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.330 -10.490 -4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.338 -8.788 -3.518 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.422 -10.088 -2.306 1.00 0.00 H new ATOM 605 N CYS A 37 -1.335 -8.246 0.155 1.00 0.00 N ATOM 606 CA CYS A 37 -0.748 -8.469 1.471 1.00 0.00 C ATOM 607 C CYS A 37 -1.504 -9.558 2.226 1.00 0.00 C ATOM 608 O CYS A 37 -0.937 -10.251 3.070 1.00 0.00 O ATOM 609 CB CYS A 37 -0.755 -7.172 2.282 1.00 0.00 C ATOM 610 SG CYS A 37 -2.271 -6.915 3.260 1.00 0.00 S ATOM 0 H CYS A 37 -1.710 -7.308 0.014 1.00 0.00 H new ATOM 0 HA CYS A 37 0.282 -8.797 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.103 -7.172 2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.627 -6.330 1.602 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.933 -5.906 2.777 1.00 0.00 H new ATOM 615 N GLY A 38 -2.788 -9.704 1.916 1.00 0.00 N ATOM 616 CA GLY A 38 -3.601 -10.710 2.573 1.00 0.00 C ATOM 617 C GLY A 38 -4.515 -10.119 3.629 1.00 0.00 C ATOM 618 O GLY A 38 -4.672 -10.684 4.710 1.00 0.00 O ATOM 0 H GLY A 38 -3.280 -9.143 1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.202 -11.231 1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.951 -11.453 3.034 1.00 0.00 H new ATOM 622 N ALA A 39 -5.118 -8.977 3.314 1.00 0.00 N ATOM 623 CA ALA A 39 -6.021 -8.309 4.243 1.00 0.00 C ATOM 624 C ALA A 39 -7.103 -7.537 3.497 1.00 0.00 C ATOM 625 O ALA A 39 -6.819 -6.823 2.535 1.00 0.00 O ATOM 626 CB ALA A 39 -5.241 -7.378 5.159 1.00 0.00 C ATOM 0 H ALA A 39 -4.997 -8.496 2.423 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.509 -9.072 4.849 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.928 -6.886 5.848 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.510 -7.954 5.726 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.726 -6.626 4.561 1.00 0.00 H new ATOM 632 N VAL A 40 -8.346 -7.684 3.947 1.00 0.00 N ATOM 633 CA VAL A 40 -9.471 -6.999 3.322 1.00 0.00 C ATOM 634 C VAL A 40 -9.932 -5.817 4.166 1.00 0.00 C ATOM 635 O VAL A 40 -10.385 -5.987 5.298 1.00 0.00 O ATOM 636 CB VAL A 40 -10.659 -7.956 3.104 1.00 0.00 C ATOM 637 CG1 VAL A 40 -11.814 -7.228 2.434 1.00 0.00 C ATOM 638 CG2 VAL A 40 -10.228 -9.161 2.282 1.00 0.00 C ATOM 0 H VAL A 40 -8.599 -8.271 4.742 1.00 0.00 H new ATOM 0 HA VAL A 40 -9.124 -6.636 2.354 1.00 0.00 H new ATOM 0 HB VAL A 40 -11.000 -8.312 4.076 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -12.644 -7.919 2.288 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -12.138 -6.400 3.065 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.489 -6.842 1.468 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.079 -9.826 2.138 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -9.860 -8.827 1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -9.435 -9.695 2.807 1.00 0.00 H new ATOM 648 N PHE A 41 -9.816 -4.617 3.607 1.00 0.00 N ATOM 649 CA PHE A 41 -10.221 -3.404 4.308 1.00 0.00 C ATOM 650 C PHE A 41 -11.035 -2.493 3.394 1.00 0.00 C ATOM 651 O PHE A 41 -10.886 -2.527 2.172 1.00 0.00 O ATOM 652 CB PHE A 41 -8.992 -2.656 4.829 1.00 0.00 C ATOM 653 CG PHE A 41 -7.820 -2.702 3.890 1.00 0.00 C ATOM 654 CD1 PHE A 41 -6.918 -3.753 3.937 1.00 0.00 C ATOM 655 CD2 PHE A 41 -7.619 -1.694 2.961 1.00 0.00 C ATOM 656 CE1 PHE A 41 -5.839 -3.799 3.075 1.00 0.00 C ATOM 657 CE2 PHE A 41 -6.542 -1.734 2.096 1.00 0.00 C ATOM 658 CZ PHE A 41 -5.651 -2.788 2.154 1.00 0.00 C ATOM 0 H PHE A 41 -9.445 -4.458 2.670 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.846 -3.694 5.152 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.260 -1.615 5.012 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.696 -3.082 5.788 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -7.060 -4.546 4.656 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.312 -0.867 2.912 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -5.144 -4.624 3.122 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.397 -0.942 1.376 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.808 -2.821 1.480 1.00 0.00 H new ATOM 668 N HIS A 42 -11.897 -1.680 3.995 1.00 0.00 N ATOM 669 CA HIS A 42 -12.736 -0.759 3.236 1.00 0.00 C ATOM 670 C HIS A 42 -11.883 0.205 2.418 1.00 0.00 C ATOM 671 O HIS A 42 -10.930 0.793 2.929 1.00 0.00 O ATOM 672 CB HIS A 42 -13.651 0.025 4.178 1.00 0.00 C ATOM 673 CG HIS A 42 -14.812 -0.772 4.687 1.00 0.00 C ATOM 674 ND1 HIS A 42 -15.979 -0.942 3.973 1.00 0.00 N ATOM 675 CD2 HIS A 42 -14.980 -1.450 5.846 1.00 0.00 C ATOM 676 CE1 HIS A 42 -16.816 -1.688 4.672 1.00 0.00 C ATOM 677 NE2 HIS A 42 -16.234 -2.010 5.813 1.00 0.00 N ATOM 0 H HIS A 42 -12.033 -1.640 5.005 1.00 0.00 H new ATOM 0 HA HIS A 42 -13.348 -1.345 2.551 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.066 0.381 5.026 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -14.026 0.906 3.657 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -16.167 -0.553 3.049 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -14.262 -1.535 6.648 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -17.808 -1.984 4.363 1.00 0.00 H new ATOM 685 N SER A 43 -12.231 0.361 1.144 1.00 0.00 N ATOM 686 CA SER A 43 -11.493 1.249 0.254 1.00 0.00 C ATOM 687 C SER A 43 -11.049 2.510 0.990 1.00 0.00 C ATOM 688 O SER A 43 -9.918 2.970 0.831 1.00 0.00 O ATOM 689 CB SER A 43 -12.355 1.626 -0.953 1.00 0.00 C ATOM 690 OG SER A 43 -13.446 2.444 -0.565 1.00 0.00 O ATOM 0 H SER A 43 -13.019 -0.116 0.706 1.00 0.00 H new ATOM 0 HA SER A 43 -10.605 0.720 -0.093 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.746 2.151 -1.689 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.727 0.722 -1.435 1.00 0.00 H new ATOM 0 HG SER A 43 -13.881 2.057 0.223 1.00 0.00 H new ATOM 696 N CYS A 44 -11.948 3.064 1.796 1.00 0.00 N ATOM 697 CA CYS A 44 -11.652 4.272 2.557 1.00 0.00 C ATOM 698 C CYS A 44 -10.566 4.007 3.596 1.00 0.00 C ATOM 699 O CYS A 44 -9.682 4.836 3.813 1.00 0.00 O ATOM 700 CB CYS A 44 -12.916 4.789 3.246 1.00 0.00 C ATOM 701 SG CYS A 44 -13.477 3.761 4.641 1.00 0.00 S ATOM 0 H CYS A 44 -12.888 2.695 1.939 1.00 0.00 H new ATOM 0 HA CYS A 44 -11.290 5.029 1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -12.732 5.801 3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -13.718 4.853 2.510 1.00 0.00 H new ATOM 0 HG CYS A 44 -14.449 2.991 4.250 1.00 0.00 H new ATOM 706 N LYS A 45 -10.638 2.844 4.236 1.00 0.00 N ATOM 707 CA LYS A 45 -9.662 2.467 5.251 1.00 0.00 C ATOM 708 C LYS A 45 -8.281 2.273 4.633 1.00 0.00 C ATOM 709 O LYS A 45 -7.263 2.550 5.265 1.00 0.00 O ATOM 710 CB LYS A 45 -10.101 1.183 5.959 1.00 0.00 C ATOM 711 CG LYS A 45 -11.282 1.377 6.893 1.00 0.00 C ATOM 712 CD LYS A 45 -10.888 2.158 8.136 1.00 0.00 C ATOM 713 CE LYS A 45 -11.737 1.763 9.335 1.00 0.00 C ATOM 714 NZ LYS A 45 -11.080 2.122 10.622 1.00 0.00 N ATOM 0 H LYS A 45 -11.363 2.146 4.069 1.00 0.00 H new ATOM 0 HA LYS A 45 -9.604 3.275 5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -10.360 0.435 5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.260 0.786 6.528 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.079 1.904 6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.680 0.405 7.184 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.836 1.981 8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.999 3.226 7.946 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.707 2.257 9.272 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.924 0.689 9.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.690 1.837 11.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.166 1.631 10.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.924 3.150 10.658 1.00 0.00 H new ATOM 728 N ALA A 46 -8.255 1.796 3.392 1.00 0.00 N ATOM 729 CA ALA A 46 -7.000 1.568 2.688 1.00 0.00 C ATOM 730 C ALA A 46 -5.996 2.679 2.980 1.00 0.00 C ATOM 731 O ALA A 46 -4.940 2.436 3.564 1.00 0.00 O ATOM 732 CB ALA A 46 -7.247 1.459 1.190 1.00 0.00 C ATOM 0 H ALA A 46 -9.089 1.560 2.854 1.00 0.00 H new ATOM 0 HA ALA A 46 -6.578 0.629 3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.301 1.289 0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -7.922 0.626 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -7.695 2.384 0.827 1.00 0.00 H new ATOM 738 N ASP A 47 -6.333 3.897 2.571 1.00 0.00 N ATOM 739 CA ASP A 47 -5.461 5.045 2.789 1.00 0.00 C ATOM 740 C ASP A 47 -4.702 4.908 4.106 1.00 0.00 C ATOM 741 O ASP A 47 -3.518 5.231 4.186 1.00 0.00 O ATOM 742 CB ASP A 47 -6.277 6.339 2.789 1.00 0.00 C ATOM 743 CG ASP A 47 -6.825 6.679 4.161 1.00 0.00 C ATOM 744 OD1 ASP A 47 -6.025 7.056 5.043 1.00 0.00 O ATOM 745 OD2 ASP A 47 -8.054 6.568 4.353 1.00 0.00 O ATOM 0 H ASP A 47 -7.204 4.115 2.087 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.737 5.081 1.975 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.651 7.159 2.438 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.103 6.244 2.084 1.00 0.00 H new ATOM 750 N GLU A 48 -5.394 4.429 5.135 1.00 0.00 N ATOM 751 CA GLU A 48 -4.784 4.251 6.447 1.00 0.00 C ATOM 752 C GLU A 48 -4.052 2.915 6.532 1.00 0.00 C ATOM 753 O GLU A 48 -2.898 2.852 6.957 1.00 0.00 O ATOM 754 CB GLU A 48 -5.849 4.332 7.544 1.00 0.00 C ATOM 755 CG GLU A 48 -6.650 5.623 7.521 1.00 0.00 C ATOM 756 CD GLU A 48 -7.318 5.919 8.849 1.00 0.00 C ATOM 757 OE1 GLU A 48 -6.619 5.886 9.884 1.00 0.00 O ATOM 758 OE2 GLU A 48 -8.538 6.184 8.855 1.00 0.00 O ATOM 0 H GLU A 48 -6.376 4.158 5.085 1.00 0.00 H new ATOM 0 HA GLU A 48 -4.059 5.052 6.593 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.532 3.489 7.439 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.366 4.231 8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.991 6.450 7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.410 5.561 6.742 1.00 0.00 H new ATOM 765 N HIS A 49 -4.732 1.848 6.124 1.00 0.00 N ATOM 766 CA HIS A 49 -4.147 0.512 6.153 1.00 0.00 C ATOM 767 C HIS A 49 -2.775 0.505 5.486 1.00 0.00 C ATOM 768 O HIS A 49 -1.791 0.055 6.074 1.00 0.00 O ATOM 769 CB HIS A 49 -5.070 -0.487 5.455 1.00 0.00 C ATOM 770 CG HIS A 49 -4.441 -1.827 5.229 1.00 0.00 C ATOM 771 ND1 HIS A 49 -3.807 -2.336 4.147 1.00 0.00 N flip ATOM 772 CD2 HIS A 49 -4.423 -2.821 6.185 1.00 0.00 C flip ATOM 773 CE1 HIS A 49 -3.420 -3.614 4.466 1.00 0.00 C flip ATOM 774 NE2 HIS A 49 -3.803 -3.883 5.701 1.00 0.00 N flip ATOM 0 H HIS A 49 -5.688 1.882 5.770 1.00 0.00 H new ATOM 0 HA HIS A 49 -4.027 0.218 7.196 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -5.972 -0.615 6.053 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -5.380 -0.074 4.495 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -3.647 -1.859 3.260 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -4.849 -2.744 7.174 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -2.888 -4.290 3.813 1.00 0.00 H new ATOM 782 N ARG A 50 -2.717 1.007 4.257 1.00 0.00 N ATOM 783 CA ARG A 50 -1.465 1.057 3.511 1.00 0.00 C ATOM 784 C ARG A 50 -0.314 1.503 4.408 1.00 0.00 C ATOM 785 O ARG A 50 0.808 1.010 4.286 1.00 0.00 O ATOM 786 CB ARG A 50 -1.595 2.008 2.319 1.00 0.00 C ATOM 787 CG ARG A 50 -1.513 3.477 2.701 1.00 0.00 C ATOM 788 CD ARG A 50 -1.990 4.374 1.570 1.00 0.00 C ATOM 789 NE ARG A 50 -0.905 4.733 0.661 1.00 0.00 N ATOM 790 CZ ARG A 50 -1.094 5.093 -0.604 1.00 0.00 C ATOM 791 NH1 ARG A 50 -2.320 5.142 -1.106 1.00 0.00 N ATOM 792 NH2 ARG A 50 -0.056 5.406 -1.369 1.00 0.00 N ATOM 0 H ARG A 50 -3.522 1.385 3.757 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.249 0.053 3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.808 1.784 1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.546 1.824 1.820 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.118 3.657 3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.485 3.730 2.959 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.777 3.866 1.012 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.429 5.281 1.987 1.00 0.00 H new ATOM 0 HE ARG A 50 0.051 4.706 1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.121 4.903 -0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.463 5.419 -2.077 1.00 0.00 H new ATOM 0 HH21 ARG A 50 0.889 5.370 -0.986 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -0.203 5.682 -2.340 1.00 0.00 H new ATOM 806 N LEU A 51 -0.600 2.437 5.308 1.00 0.00 N ATOM 807 CA LEU A 51 0.411 2.950 6.226 1.00 0.00 C ATOM 808 C LEU A 51 0.984 1.829 7.087 1.00 0.00 C ATOM 809 O LEU A 51 2.201 1.702 7.231 1.00 0.00 O ATOM 810 CB LEU A 51 -0.187 4.039 7.118 1.00 0.00 C ATOM 811 CG LEU A 51 -0.782 5.248 6.395 1.00 0.00 C ATOM 812 CD1 LEU A 51 -1.606 6.092 7.355 1.00 0.00 C ATOM 813 CD2 LEU A 51 0.319 6.082 5.758 1.00 0.00 C ATOM 0 H LEU A 51 -1.524 2.855 5.422 1.00 0.00 H new ATOM 0 HA LEU A 51 1.220 3.378 5.634 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.966 3.589 7.733 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.590 4.393 7.796 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.441 4.887 5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.021 6.948 6.823 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.418 5.490 7.764 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.970 6.444 8.168 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.122 6.938 5.248 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.003 6.433 6.531 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.866 5.473 5.038 1.00 0.00 H new ATOM 825 N LEU A 52 0.100 1.016 7.655 1.00 0.00 N ATOM 826 CA LEU A 52 0.517 -0.098 8.500 1.00 0.00 C ATOM 827 C LEU A 52 0.984 -1.278 7.654 1.00 0.00 C ATOM 828 O LEU A 52 2.093 -1.783 7.832 1.00 0.00 O ATOM 829 CB LEU A 52 -0.632 -0.531 9.411 1.00 0.00 C ATOM 830 CG LEU A 52 -1.495 0.594 9.984 1.00 0.00 C ATOM 831 CD1 LEU A 52 -2.645 0.022 10.800 1.00 0.00 C ATOM 832 CD2 LEU A 52 -0.652 1.533 10.833 1.00 0.00 C ATOM 0 H LEU A 52 -0.910 1.107 7.546 1.00 0.00 H new ATOM 0 HA LEU A 52 1.352 0.237 9.115 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.278 -1.208 8.851 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -0.216 -1.101 10.241 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.913 1.164 9.154 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.248 0.837 11.200 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.265 -0.609 10.163 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.247 -0.572 11.623 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.283 2.327 11.232 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.205 0.976 11.656 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.136 1.969 10.219 1.00 0.00 H new ATOM 844 N CYS A 53 0.131 -1.713 6.733 1.00 0.00 N ATOM 845 CA CYS A 53 0.456 -2.832 5.857 1.00 0.00 C ATOM 846 C CYS A 53 1.960 -2.912 5.611 1.00 0.00 C ATOM 847 O CYS A 53 2.609 -1.928 5.256 1.00 0.00 O ATOM 848 CB CYS A 53 -0.284 -2.697 4.525 1.00 0.00 C ATOM 849 SG CYS A 53 0.013 -4.071 3.366 1.00 0.00 S ATOM 0 H CYS A 53 -0.791 -1.307 6.574 1.00 0.00 H new ATOM 0 HA CYS A 53 0.137 -3.751 6.350 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.354 -2.627 4.722 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.015 -1.763 4.049 1.00 0.00 H new ATOM 0 HG CYS A 53 -0.941 -4.109 2.484 1.00 0.00 H new ATOM 854 N PRO A 54 2.528 -4.112 5.803 1.00 0.00 N ATOM 855 CA PRO A 54 3.961 -4.350 5.607 1.00 0.00 C ATOM 856 C PRO A 54 4.363 -4.286 4.138 1.00 0.00 C ATOM 857 O PRO A 54 5.308 -3.586 3.773 1.00 0.00 O ATOM 858 CB PRO A 54 4.164 -5.764 6.156 1.00 0.00 C ATOM 859 CG PRO A 54 2.832 -6.418 6.023 1.00 0.00 C ATOM 860 CD PRO A 54 1.815 -5.329 6.227 1.00 0.00 C ATOM 0 HA PRO A 54 4.571 -3.594 6.102 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.927 -6.301 5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.492 -5.742 7.195 1.00 0.00 H new ATOM 0 HG2 PRO A 54 2.719 -6.878 5.041 1.00 0.00 H new ATOM 0 HG3 PRO A 54 2.710 -7.210 6.762 1.00 0.00 H new ATOM 0 HD2 PRO A 54 0.919 -5.499 5.629 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.497 -5.266 7.268 1.00 0.00 H new ATOM 868 N PHE A 55 3.640 -5.020 3.299 1.00 0.00 N ATOM 869 CA PHE A 55 3.923 -5.047 1.868 1.00 0.00 C ATOM 870 C PHE A 55 4.221 -3.644 1.346 1.00 0.00 C ATOM 871 O PHE A 55 4.979 -3.474 0.392 1.00 0.00 O ATOM 872 CB PHE A 55 2.740 -5.647 1.104 1.00 0.00 C ATOM 873 CG PHE A 55 2.821 -7.138 0.949 1.00 0.00 C ATOM 874 CD1 PHE A 55 3.055 -7.950 2.048 1.00 0.00 C ATOM 875 CD2 PHE A 55 2.664 -7.728 -0.294 1.00 0.00 C ATOM 876 CE1 PHE A 55 3.131 -9.323 1.907 1.00 0.00 C ATOM 877 CE2 PHE A 55 2.738 -9.101 -0.441 1.00 0.00 C ATOM 878 CZ PHE A 55 2.971 -9.899 0.662 1.00 0.00 C ATOM 0 H PHE A 55 2.854 -5.604 3.585 1.00 0.00 H new ATOM 0 HA PHE A 55 4.803 -5.670 1.709 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.816 -5.393 1.624 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.686 -5.189 0.116 1.00 0.00 H new ATOM 0 HD1 PHE A 55 3.179 -7.505 3.024 1.00 0.00 H new ATOM 0 HD2 PHE A 55 2.481 -7.108 -1.159 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.315 -9.945 2.770 1.00 0.00 H new ATOM 0 HE2 PHE A 55 2.614 -9.548 -1.416 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.028 -10.972 0.551 1.00 0.00 H new ATOM 888 N GLU A 56 3.618 -2.643 1.980 1.00 0.00 N ATOM 889 CA GLU A 56 3.817 -1.255 1.578 1.00 0.00 C ATOM 890 C GLU A 56 5.303 -0.908 1.541 1.00 0.00 C ATOM 891 O GLU A 56 6.058 -1.266 2.446 1.00 0.00 O ATOM 892 CB GLU A 56 3.086 -0.313 2.537 1.00 0.00 C ATOM 893 CG GLU A 56 2.845 1.072 1.963 1.00 0.00 C ATOM 894 CD GLU A 56 2.819 2.150 3.030 1.00 0.00 C ATOM 895 OE1 GLU A 56 3.808 2.259 3.784 1.00 0.00 O ATOM 896 OE2 GLU A 56 1.811 2.882 3.110 1.00 0.00 O ATOM 0 H GLU A 56 2.989 -2.767 2.773 1.00 0.00 H new ATOM 0 HA GLU A 56 3.407 -1.131 0.576 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.128 -0.756 2.809 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.666 -0.221 3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.626 1.302 1.239 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.898 1.078 1.423 1.00 0.00 H new ATOM 903 N ARG A 57 5.715 -0.210 0.488 1.00 0.00 N ATOM 904 CA ARG A 57 7.110 0.184 0.331 1.00 0.00 C ATOM 905 C ARG A 57 7.535 1.135 1.447 1.00 0.00 C ATOM 906 O ARG A 57 6.891 2.156 1.685 1.00 0.00 O ATOM 907 CB ARG A 57 7.324 0.850 -1.029 1.00 0.00 C ATOM 908 CG ARG A 57 8.574 1.713 -1.095 1.00 0.00 C ATOM 909 CD ARG A 57 9.105 1.816 -2.517 1.00 0.00 C ATOM 910 NE ARG A 57 9.816 3.071 -2.745 1.00 0.00 N ATOM 911 CZ ARG A 57 10.185 3.499 -3.947 1.00 0.00 C ATOM 912 NH1 ARG A 57 9.910 2.776 -5.024 1.00 0.00 N ATOM 913 NH2 ARG A 57 10.829 4.652 -4.074 1.00 0.00 N ATOM 0 H ARG A 57 5.103 0.094 -0.269 1.00 0.00 H new ATOM 0 HA ARG A 57 7.724 -0.715 0.389 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.385 0.078 -1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.455 1.465 -1.264 1.00 0.00 H new ATOM 0 HG2 ARG A 57 8.350 2.710 -0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.343 1.292 -0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 57 9.774 0.979 -2.716 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.276 1.736 -3.220 1.00 0.00 H new ATOM 0 HE ARG A 57 10.042 3.651 -1.937 1.00 0.00 H new ATOM 0 HH11 ARG A 57 9.414 1.890 -4.930 1.00 0.00 H new ATOM 0 HH12 ARG A 57 10.194 3.106 -5.946 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.041 5.211 -3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 57 11.112 4.979 -4.998 1.00 0.00 H new ATOM 927 N VAL A 58 8.624 0.791 2.128 1.00 0.00 N ATOM 928 CA VAL A 58 9.136 1.613 3.217 1.00 0.00 C ATOM 929 C VAL A 58 10.655 1.719 3.159 1.00 0.00 C ATOM 930 O VAL A 58 11.355 0.774 2.794 1.00 0.00 O ATOM 931 CB VAL A 58 8.724 1.046 4.589 1.00 0.00 C ATOM 932 CG1 VAL A 58 7.217 0.853 4.657 1.00 0.00 C ATOM 933 CG2 VAL A 58 9.451 -0.261 4.865 1.00 0.00 C ATOM 0 H VAL A 58 9.168 -0.052 1.944 1.00 0.00 H new ATOM 0 HA VAL A 58 8.701 2.605 3.096 1.00 0.00 H new ATOM 0 HB VAL A 58 9.009 1.763 5.359 1.00 0.00 H new ATOM 0 HG11 VAL A 58 6.945 0.452 5.633 1.00 0.00 H new ATOM 0 HG12 VAL A 58 6.720 1.812 4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 58 6.904 0.157 3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 58 9.148 -0.647 5.838 1.00 0.00 H new ATOM 0 HG22 VAL A 58 9.200 -0.987 4.092 1.00 0.00 H new ATOM 0 HG23 VAL A 58 10.527 -0.086 4.863 1.00 0.00 H new ATOM 943 N PRO A 59 11.180 2.897 3.527 1.00 0.00 N ATOM 944 CA PRO A 59 12.623 3.156 3.526 1.00 0.00 C ATOM 945 C PRO A 59 13.352 2.378 4.617 1.00 0.00 C ATOM 946 O PRO A 59 12.820 2.174 5.709 1.00 0.00 O ATOM 947 CB PRO A 59 12.715 4.661 3.790 1.00 0.00 C ATOM 948 CG PRO A 59 11.458 4.995 4.517 1.00 0.00 C ATOM 949 CD PRO A 59 10.406 4.068 3.973 1.00 0.00 C ATOM 0 HA PRO A 59 13.092 2.844 2.593 1.00 0.00 H new ATOM 0 HB2 PRO A 59 13.594 4.905 4.386 1.00 0.00 H new ATOM 0 HB3 PRO A 59 12.795 5.222 2.859 1.00 0.00 H new ATOM 0 HG2 PRO A 59 11.581 4.858 5.591 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.180 6.037 4.358 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.674 3.799 4.735 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.856 4.524 3.149 1.00 0.00 H new ATOM 957 N CYS A 60 14.573 1.948 4.316 1.00 0.00 N ATOM 958 CA CYS A 60 15.375 1.193 5.270 1.00 0.00 C ATOM 959 C CYS A 60 15.314 1.829 6.656 1.00 0.00 C ATOM 960 O CYS A 60 15.517 3.035 6.807 1.00 0.00 O ATOM 961 CB CYS A 60 16.828 1.114 4.797 1.00 0.00 C ATOM 962 SG CYS A 60 17.959 0.337 5.995 1.00 0.00 S ATOM 0 H CYS A 60 15.028 2.110 3.418 1.00 0.00 H new ATOM 0 HA CYS A 60 14.965 0.185 5.334 1.00 0.00 H new ATOM 0 HB2 CYS A 60 16.865 0.554 3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 60 17.183 2.121 4.579 1.00 0.00 H new ATOM 0 HG CYS A 60 19.001 1.096 6.164 1.00 0.00 H new ATOM 967 N LEU A 61 15.033 1.011 7.664 1.00 0.00 N ATOM 968 CA LEU A 61 14.945 1.493 9.038 1.00 0.00 C ATOM 969 C LEU A 61 16.054 2.497 9.335 1.00 0.00 C ATOM 970 O LEU A 61 15.840 3.485 10.036 1.00 0.00 O ATOM 971 CB LEU A 61 15.027 0.321 10.017 1.00 0.00 C ATOM 972 CG LEU A 61 13.696 -0.327 10.402 1.00 0.00 C ATOM 973 CD1 LEU A 61 13.931 -1.560 11.261 1.00 0.00 C ATOM 974 CD2 LEU A 61 12.808 0.671 11.129 1.00 0.00 C ATOM 0 H LEU A 61 14.862 0.011 7.556 1.00 0.00 H new ATOM 0 HA LEU A 61 13.985 1.994 9.160 1.00 0.00 H new ATOM 0 HB2 LEU A 61 15.669 -0.445 9.582 1.00 0.00 H new ATOM 0 HB3 LEU A 61 15.516 0.668 10.927 1.00 0.00 H new ATOM 0 HG LEU A 61 13.187 -0.638 9.489 1.00 0.00 H new ATOM 0 HD11 LEU A 61 12.973 -2.007 11.525 1.00 0.00 H new ATOM 0 HD12 LEU A 61 14.528 -2.283 10.705 1.00 0.00 H new ATOM 0 HD13 LEU A 61 14.461 -1.275 12.170 1.00 0.00 H new ATOM 0 HD21 LEU A 61 11.865 0.193 11.395 1.00 0.00 H new ATOM 0 HD22 LEU A 61 13.310 1.013 12.034 1.00 0.00 H new ATOM 0 HD23 LEU A 61 12.611 1.524 10.479 1.00 0.00 H new ATOM 986 N ASN A 62 17.241 2.238 8.795 1.00 0.00 N ATOM 987 CA ASN A 62 18.384 3.119 9.001 1.00 0.00 C ATOM 988 C ASN A 62 18.405 4.234 7.960 1.00 0.00 C ATOM 989 O ASN A 62 19.465 4.608 7.457 1.00 0.00 O ATOM 990 CB ASN A 62 19.688 2.321 8.937 1.00 0.00 C ATOM 991 CG ASN A 62 19.585 0.987 9.649 1.00 0.00 C ATOM 992 OD1 ASN A 62 19.538 -0.093 8.878 1.00 0.00 O flip ATOM 993 ND2 ASN A 62 19.547 0.928 10.878 1.00 0.00 N flip ATOM 0 H ASN A 62 17.436 1.425 8.211 1.00 0.00 H new ATOM 0 HA ASN A 62 18.291 3.570 9.989 1.00 0.00 H new ATOM 0 HB2 ASN A 62 19.957 2.153 7.894 1.00 0.00 H new ATOM 0 HB3 ASN A 62 20.492 2.907 9.383 1.00 0.00 H new ATOM 0 HD21 ASN A 62 19.586 1.784 11.431 1.00 0.00 H new ATOM 0 HD22 ASN A 62 19.477 0.023 11.343 1.00 0.00 H new ATOM 1000 N SER A 63 17.227 4.762 7.642 1.00 0.00 N ATOM 1001 CA SER A 63 17.110 5.832 6.658 1.00 0.00 C ATOM 1002 C SER A 63 17.940 7.044 7.072 1.00 0.00 C ATOM 1003 O SER A 63 18.609 7.663 6.244 1.00 0.00 O ATOM 1004 CB SER A 63 15.645 6.238 6.488 1.00 0.00 C ATOM 1005 OG SER A 63 15.173 6.938 7.627 1.00 0.00 O ATOM 0 H SER A 63 16.341 4.466 8.051 1.00 0.00 H new ATOM 0 HA SER A 63 17.490 5.461 5.706 1.00 0.00 H new ATOM 0 HB2 SER A 63 15.539 6.865 5.603 1.00 0.00 H new ATOM 0 HB3 SER A 63 15.035 5.350 6.325 1.00 0.00 H new ATOM 0 HG SER A 63 14.235 7.188 7.492 1.00 0.00 H new ATOM 1011 N ASP A 64 17.892 7.375 8.357 1.00 0.00 N ATOM 1012 CA ASP A 64 18.640 8.511 8.883 1.00 0.00 C ATOM 1013 C ASP A 64 20.074 8.504 8.364 1.00 0.00 C ATOM 1014 O ASP A 64 20.619 9.547 8.001 1.00 0.00 O ATOM 1015 CB ASP A 64 18.638 8.487 10.412 1.00 0.00 C ATOM 1016 CG ASP A 64 18.540 7.081 10.969 1.00 0.00 C ATOM 1017 OD1 ASP A 64 17.519 6.410 10.712 1.00 0.00 O ATOM 1018 OD2 ASP A 64 19.486 6.651 11.661 1.00 0.00 O ATOM 0 H ASP A 64 17.343 6.873 9.054 1.00 0.00 H new ATOM 0 HA ASP A 64 18.153 9.424 8.541 1.00 0.00 H new ATOM 0 HB2 ASP A 64 19.549 8.958 10.781 1.00 0.00 H new ATOM 0 HB3 ASP A 64 17.801 9.080 10.781 1.00 0.00 H new ATOM 1023 N PHE A 65 20.681 7.322 8.332 1.00 0.00 N ATOM 1024 CA PHE A 65 22.053 7.180 7.859 1.00 0.00 C ATOM 1025 C PHE A 65 22.178 7.631 6.407 1.00 0.00 C ATOM 1026 O PHE A 65 23.178 8.230 6.015 1.00 0.00 O ATOM 1027 CB PHE A 65 22.514 5.727 7.996 1.00 0.00 C ATOM 1028 CG PHE A 65 22.912 5.353 9.395 1.00 0.00 C ATOM 1029 CD1 PHE A 65 22.013 5.475 10.441 1.00 0.00 C ATOM 1030 CD2 PHE A 65 24.187 4.880 9.663 1.00 0.00 C ATOM 1031 CE1 PHE A 65 22.376 5.131 11.730 1.00 0.00 C ATOM 1032 CE2 PHE A 65 24.556 4.535 10.949 1.00 0.00 C ATOM 1033 CZ PHE A 65 23.650 4.661 11.984 1.00 0.00 C ATOM 0 H PHE A 65 20.244 6.449 8.628 1.00 0.00 H new ATOM 0 HA PHE A 65 22.690 7.816 8.474 1.00 0.00 H new ATOM 0 HB2 PHE A 65 21.711 5.067 7.667 1.00 0.00 H new ATOM 0 HB3 PHE A 65 23.359 5.558 7.329 1.00 0.00 H new ATOM 0 HD1 PHE A 65 21.016 5.843 10.248 1.00 0.00 H new ATOM 0 HD2 PHE A 65 24.900 4.780 8.858 1.00 0.00 H new ATOM 0 HE1 PHE A 65 21.665 5.230 12.537 1.00 0.00 H new ATOM 0 HE2 PHE A 65 25.552 4.167 11.145 1.00 0.00 H new ATOM 0 HZ PHE A 65 23.937 4.393 12.990 1.00 0.00 H new ATOM 1043 N GLY A 66 21.153 7.337 5.612 1.00 0.00 N ATOM 1044 CA GLY A 66 21.167 7.718 4.212 1.00 0.00 C ATOM 1045 C GLY A 66 21.075 6.523 3.285 1.00 0.00 C ATOM 1046 O GLY A 66 21.642 6.531 2.191 1.00 0.00 O ATOM 0 H GLY A 66 20.314 6.842 5.913 1.00 0.00 H new ATOM 0 HA2 GLY A 66 20.334 8.392 4.014 1.00 0.00 H new ATOM 0 HA3 GLY A 66 22.082 8.270 3.998 1.00 0.00 H new ATOM 1050 N CYS A 67 20.361 5.491 3.721 1.00 0.00 N ATOM 1051 CA CYS A 67 20.198 4.281 2.924 1.00 0.00 C ATOM 1052 C CYS A 67 19.121 4.471 1.860 1.00 0.00 C ATOM 1053 O CYS A 67 17.934 4.603 2.160 1.00 0.00 O ATOM 1054 CB CYS A 67 19.839 3.097 3.824 1.00 0.00 C ATOM 1055 SG CYS A 67 20.050 1.470 3.031 1.00 0.00 S ATOM 0 H CYS A 67 19.885 5.468 4.623 1.00 0.00 H new ATOM 0 HA CYS A 67 21.144 4.075 2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 67 20.457 3.135 4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 67 18.803 3.201 4.147 1.00 0.00 H new ATOM 0 HG CYS A 67 20.511 0.620 3.900 1.00 0.00 H new ATOM 1060 N PRO A 68 19.543 4.486 0.587 1.00 0.00 N ATOM 1061 CA PRO A 68 18.630 4.658 -0.547 1.00 0.00 C ATOM 1062 C PRO A 68 17.729 3.446 -0.756 1.00 0.00 C ATOM 1063 O PRO A 68 16.642 3.558 -1.323 1.00 0.00 O ATOM 1064 CB PRO A 68 19.575 4.834 -1.739 1.00 0.00 C ATOM 1065 CG PRO A 68 20.831 4.146 -1.331 1.00 0.00 C ATOM 1066 CD PRO A 68 20.943 4.334 0.157 1.00 0.00 C ATOM 0 HA PRO A 68 17.948 5.495 -0.398 1.00 0.00 H new ATOM 0 HB2 PRO A 68 19.158 4.392 -2.644 1.00 0.00 H new ATOM 0 HB3 PRO A 68 19.752 5.888 -1.952 1.00 0.00 H new ATOM 0 HG2 PRO A 68 20.797 3.087 -1.589 1.00 0.00 H new ATOM 0 HG3 PRO A 68 21.693 4.572 -1.844 1.00 0.00 H new ATOM 0 HD2 PRO A 68 21.420 3.479 0.635 1.00 0.00 H new ATOM 0 HD3 PRO A 68 21.538 5.212 0.408 1.00 0.00 H new ATOM 1074 N PHE A 69 18.188 2.287 -0.294 1.00 0.00 N ATOM 1075 CA PHE A 69 17.423 1.053 -0.431 1.00 0.00 C ATOM 1076 C PHE A 69 15.982 1.252 0.029 1.00 0.00 C ATOM 1077 O PHE A 69 15.724 1.923 1.028 1.00 0.00 O ATOM 1078 CB PHE A 69 18.078 -0.070 0.376 1.00 0.00 C ATOM 1079 CG PHE A 69 19.261 -0.690 -0.309 1.00 0.00 C ATOM 1080 CD1 PHE A 69 19.088 -1.708 -1.234 1.00 0.00 C ATOM 1081 CD2 PHE A 69 20.547 -0.256 -0.030 1.00 0.00 C ATOM 1082 CE1 PHE A 69 20.176 -2.281 -1.865 1.00 0.00 C ATOM 1083 CE2 PHE A 69 21.638 -0.825 -0.659 1.00 0.00 C ATOM 1084 CZ PHE A 69 21.452 -1.838 -1.579 1.00 0.00 C ATOM 0 H PHE A 69 19.085 2.177 0.178 1.00 0.00 H new ATOM 0 HA PHE A 69 17.414 0.776 -1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 69 18.393 0.324 1.342 1.00 0.00 H new ATOM 0 HB3 PHE A 69 17.337 -0.844 0.574 1.00 0.00 H new ATOM 0 HD1 PHE A 69 18.092 -2.057 -1.464 1.00 0.00 H new ATOM 0 HD2 PHE A 69 20.699 0.537 0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 69 20.028 -3.075 -2.582 1.00 0.00 H new ATOM 0 HE2 PHE A 69 22.635 -0.478 -0.431 1.00 0.00 H new ATOM 0 HZ PHE A 69 22.303 -2.283 -2.074 1.00 0.00 H new ATOM 1094 N THR A 70 15.045 0.664 -0.709 1.00 0.00 N ATOM 1095 CA THR A 70 13.630 0.778 -0.379 1.00 0.00 C ATOM 1096 C THR A 70 12.887 -0.515 -0.695 1.00 0.00 C ATOM 1097 O THR A 70 12.928 -1.006 -1.823 1.00 0.00 O ATOM 1098 CB THR A 70 12.966 1.938 -1.145 1.00 0.00 C ATOM 1099 OG1 THR A 70 13.427 1.958 -2.500 1.00 0.00 O ATOM 1100 CG2 THR A 70 13.274 3.271 -0.480 1.00 0.00 C ATOM 0 H THR A 70 15.241 0.104 -1.539 1.00 0.00 H new ATOM 0 HA THR A 70 13.570 0.977 0.691 1.00 0.00 H new ATOM 0 HB THR A 70 11.887 1.783 -1.131 1.00 0.00 H new ATOM 0 HG1 THR A 70 13.494 1.040 -2.836 1.00 0.00 H new ATOM 0 HG21 THR A 70 12.795 4.075 -1.038 1.00 0.00 H new ATOM 0 HG22 THR A 70 12.896 3.264 0.542 1.00 0.00 H new ATOM 0 HG23 THR A 70 14.352 3.431 -0.467 1.00 0.00 H new ATOM 1108 N MET A 71 12.207 -1.062 0.308 1.00 0.00 N ATOM 1109 CA MET A 71 11.453 -2.298 0.135 1.00 0.00 C ATOM 1110 C MET A 71 10.330 -2.397 1.164 1.00 0.00 C ATOM 1111 O MET A 71 10.136 -1.491 1.974 1.00 0.00 O ATOM 1112 CB MET A 71 12.380 -3.508 0.257 1.00 0.00 C ATOM 1113 CG MET A 71 13.286 -3.460 1.477 1.00 0.00 C ATOM 1114 SD MET A 71 14.847 -2.618 1.150 1.00 0.00 S ATOM 1115 CE MET A 71 14.726 -1.232 2.278 1.00 0.00 C ATOM 0 H MET A 71 12.163 -0.669 1.248 1.00 0.00 H new ATOM 0 HA MET A 71 11.011 -2.288 -0.861 1.00 0.00 H new ATOM 0 HB2 MET A 71 11.777 -4.415 0.298 1.00 0.00 H new ATOM 0 HB3 MET A 71 12.996 -3.575 -0.640 1.00 0.00 H new ATOM 0 HG2 MET A 71 12.767 -2.952 2.290 1.00 0.00 H new ATOM 0 HG3 MET A 71 13.489 -4.476 1.814 1.00 0.00 H new ATOM 0 HE1 MET A 71 14.996 -0.314 1.756 1.00 0.00 H new ATOM 0 HE2 MET A 71 13.704 -1.152 2.648 1.00 0.00 H new ATOM 0 HE3 MET A 71 15.405 -1.385 3.117 1.00 0.00 H new ATOM 1125 N ALA A 72 9.595 -3.504 1.125 1.00 0.00 N ATOM 1126 CA ALA A 72 8.493 -3.722 2.054 1.00 0.00 C ATOM 1127 C ALA A 72 8.992 -3.766 3.495 1.00 0.00 C ATOM 1128 O ALA A 72 10.196 -3.818 3.744 1.00 0.00 O ATOM 1129 CB ALA A 72 7.757 -5.007 1.708 1.00 0.00 C ATOM 0 H ALA A 72 9.743 -4.263 0.460 1.00 0.00 H new ATOM 0 HA ALA A 72 7.801 -2.885 1.962 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.937 -5.157 2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.360 -4.937 0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.446 -5.849 1.770 1.00 0.00 H new ATOM 1135 N ARG A 73 8.057 -3.746 4.440 1.00 0.00 N ATOM 1136 CA ARG A 73 8.402 -3.782 5.856 1.00 0.00 C ATOM 1137 C ARG A 73 8.748 -5.202 6.295 1.00 0.00 C ATOM 1138 O ARG A 73 9.631 -5.407 7.127 1.00 0.00 O ATOM 1139 CB ARG A 73 7.245 -3.244 6.699 1.00 0.00 C ATOM 1140 CG ARG A 73 7.644 -2.877 8.119 1.00 0.00 C ATOM 1141 CD ARG A 73 8.576 -1.676 8.143 1.00 0.00 C ATOM 1142 NE ARG A 73 7.870 -0.429 7.863 1.00 0.00 N ATOM 1143 CZ ARG A 73 7.246 0.287 8.792 1.00 0.00 C ATOM 1144 NH1 ARG A 73 7.243 -0.118 10.054 1.00 0.00 N ATOM 1145 NH2 ARG A 73 6.625 1.412 8.459 1.00 0.00 N ATOM 0 H ARG A 73 7.056 -3.705 4.250 1.00 0.00 H new ATOM 0 HA ARG A 73 9.277 -3.150 6.007 1.00 0.00 H new ATOM 0 HB2 ARG A 73 6.828 -2.364 6.209 1.00 0.00 H new ATOM 0 HB3 ARG A 73 6.454 -3.993 6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 73 6.751 -2.657 8.704 1.00 0.00 H new ATOM 0 HG3 ARG A 73 8.133 -3.728 8.592 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.056 -1.609 9.119 1.00 0.00 H new ATOM 0 HD3 ARG A 73 9.368 -1.817 7.407 1.00 0.00 H new ATOM 0 HE ARG A 73 7.855 -0.089 6.901 1.00 0.00 H new ATOM 0 HH11 ARG A 73 7.720 -0.981 10.314 1.00 0.00 H new ATOM 0 HH12 ARG A 73 6.763 0.433 10.765 1.00 0.00 H new ATOM 0 HH21 ARG A 73 6.627 1.728 7.489 1.00 0.00 H new ATOM 0 HH22 ARG A 73 6.146 1.961 9.173 1.00 0.00 H new ATOM 1159 N ASN A 74 8.046 -6.178 5.730 1.00 0.00 N ATOM 1160 CA ASN A 74 8.278 -7.579 6.064 1.00 0.00 C ATOM 1161 C ASN A 74 9.372 -8.174 5.183 1.00 0.00 C ATOM 1162 O ASN A 74 9.630 -9.377 5.222 1.00 0.00 O ATOM 1163 CB ASN A 74 6.986 -8.383 5.905 1.00 0.00 C ATOM 1164 CG ASN A 74 6.815 -8.932 4.501 1.00 0.00 C ATOM 1165 OD1 ASN A 74 7.409 -9.950 4.144 1.00 0.00 O ATOM 1166 ND2 ASN A 74 6.002 -8.257 3.697 1.00 0.00 N ATOM 0 H ASN A 74 7.312 -6.025 5.039 1.00 0.00 H new ATOM 0 HA ASN A 74 8.605 -7.630 7.103 1.00 0.00 H new ATOM 0 HB2 ASN A 74 6.985 -9.208 6.617 1.00 0.00 H new ATOM 0 HB3 ASN A 74 6.134 -7.749 6.150 1.00 0.00 H new ATOM 0 HD21 ASN A 74 5.849 -8.577 2.741 1.00 0.00 H new ATOM 0 HD22 ASN A 74 5.531 -7.418 4.036 1.00 0.00 H new ATOM 1173 N LYS A 75 10.014 -7.323 4.390 1.00 0.00 N ATOM 1174 CA LYS A 75 11.082 -7.762 3.500 1.00 0.00 C ATOM 1175 C LYS A 75 12.372 -6.997 3.780 1.00 0.00 C ATOM 1176 O LYS A 75 13.470 -7.507 3.553 1.00 0.00 O ATOM 1177 CB LYS A 75 10.669 -7.569 2.039 1.00 0.00 C ATOM 1178 CG LYS A 75 9.369 -8.267 1.678 1.00 0.00 C ATOM 1179 CD LYS A 75 9.545 -9.775 1.612 1.00 0.00 C ATOM 1180 CE LYS A 75 8.528 -10.414 0.679 1.00 0.00 C ATOM 1181 NZ LYS A 75 7.251 -10.724 1.381 1.00 0.00 N ATOM 0 H LYS A 75 9.813 -6.324 4.346 1.00 0.00 H new ATOM 0 HA LYS A 75 11.261 -8.821 3.683 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.568 -6.503 1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.464 -7.942 1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 75 8.606 -8.021 2.416 1.00 0.00 H new ATOM 0 HG3 LYS A 75 9.012 -7.899 0.716 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.553 -10.010 1.270 1.00 0.00 H new ATOM 0 HD3 LYS A 75 9.441 -10.199 2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 75 8.330 -9.743 -0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 75 8.944 -11.330 0.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 7.066 -11.746 1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.323 -10.434 2.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.471 -10.208 0.926 1.00 0.00 H new ATOM 1195 N VAL A 76 12.233 -5.772 4.275 1.00 0.00 N ATOM 1196 CA VAL A 76 13.387 -4.938 4.589 1.00 0.00 C ATOM 1197 C VAL A 76 14.260 -5.587 5.657 1.00 0.00 C ATOM 1198 O VAL A 76 15.463 -5.338 5.725 1.00 0.00 O ATOM 1199 CB VAL A 76 12.955 -3.541 5.073 1.00 0.00 C ATOM 1200 CG1 VAL A 76 11.893 -3.655 6.155 1.00 0.00 C ATOM 1201 CG2 VAL A 76 14.158 -2.756 5.575 1.00 0.00 C ATOM 0 H VAL A 76 11.332 -5.334 4.468 1.00 0.00 H new ATOM 0 HA VAL A 76 13.962 -4.834 3.669 1.00 0.00 H new ATOM 0 HB VAL A 76 12.523 -3.001 4.230 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.601 -2.658 6.484 1.00 0.00 H new ATOM 0 HG12 VAL A 76 11.022 -4.176 5.757 1.00 0.00 H new ATOM 0 HG13 VAL A 76 12.294 -4.213 7.001 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.835 -1.771 5.913 1.00 0.00 H new ATOM 0 HG22 VAL A 76 14.621 -3.291 6.404 1.00 0.00 H new ATOM 0 HG23 VAL A 76 14.881 -2.643 4.767 1.00 0.00 H new ATOM 1211 N ALA A 77 13.645 -6.420 6.490 1.00 0.00 N ATOM 1212 CA ALA A 77 14.367 -7.107 7.554 1.00 0.00 C ATOM 1213 C ALA A 77 15.571 -7.862 7.001 1.00 0.00 C ATOM 1214 O ALA A 77 16.666 -7.795 7.559 1.00 0.00 O ATOM 1215 CB ALA A 77 13.437 -8.060 8.292 1.00 0.00 C ATOM 0 H ALA A 77 12.649 -6.635 6.449 1.00 0.00 H new ATOM 0 HA ALA A 77 14.732 -6.357 8.255 1.00 0.00 H new ATOM 0 HB1 ALA A 77 13.989 -8.567 9.084 1.00 0.00 H new ATOM 0 HB2 ALA A 77 12.611 -7.498 8.728 1.00 0.00 H new ATOM 0 HB3 ALA A 77 13.044 -8.799 7.594 1.00 0.00 H new ATOM 1221 N GLU A 78 15.361 -8.581 5.903 1.00 0.00 N ATOM 1222 CA GLU A 78 16.430 -9.350 5.278 1.00 0.00 C ATOM 1223 C GLU A 78 17.529 -8.428 4.757 1.00 0.00 C ATOM 1224 O GLU A 78 18.711 -8.775 4.786 1.00 0.00 O ATOM 1225 CB GLU A 78 15.875 -10.199 4.132 1.00 0.00 C ATOM 1226 CG GLU A 78 16.661 -11.475 3.884 1.00 0.00 C ATOM 1227 CD GLU A 78 17.979 -11.221 3.177 1.00 0.00 C ATOM 1228 OE1 GLU A 78 17.958 -10.631 2.076 1.00 0.00 O ATOM 1229 OE2 GLU A 78 19.031 -11.611 3.726 1.00 0.00 O ATOM 0 H GLU A 78 14.461 -8.647 5.428 1.00 0.00 H new ATOM 0 HA GLU A 78 16.859 -10.009 6.033 1.00 0.00 H new ATOM 0 HB2 GLU A 78 14.839 -10.457 4.351 1.00 0.00 H new ATOM 0 HB3 GLU A 78 15.869 -9.603 3.219 1.00 0.00 H new ATOM 0 HG2 GLU A 78 16.853 -11.970 4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 78 16.058 -12.158 3.286 1.00 0.00 H new ATOM 1236 N HIS A 79 17.132 -7.253 4.279 1.00 0.00 N ATOM 1237 CA HIS A 79 18.082 -6.281 3.751 1.00 0.00 C ATOM 1238 C HIS A 79 18.939 -5.696 4.870 1.00 0.00 C ATOM 1239 O HIS A 79 20.130 -5.443 4.686 1.00 0.00 O ATOM 1240 CB HIS A 79 17.344 -5.161 3.018 1.00 0.00 C ATOM 1241 CG HIS A 79 18.098 -3.867 2.988 1.00 0.00 C ATOM 1242 ND1 HIS A 79 17.991 -2.761 3.760 1.00 0.00 N flip ATOM 1243 CD2 HIS A 79 19.101 -3.602 2.079 1.00 0.00 C flip ATOM 1244 CE1 HIS A 79 18.921 -1.857 3.309 1.00 0.00 C flip ATOM 1245 NE2 HIS A 79 19.578 -2.389 2.294 1.00 0.00 N flip ATOM 0 H HIS A 79 16.158 -6.951 4.247 1.00 0.00 H new ATOM 0 HA HIS A 79 18.737 -6.795 3.047 1.00 0.00 H new ATOM 0 HB2 HIS A 79 17.143 -5.479 1.995 1.00 0.00 H new ATOM 0 HB3 HIS A 79 16.379 -4.999 3.497 1.00 0.00 H new ATOM 0 HD2 HIS A 79 19.443 -4.280 1.311 1.00 0.00 H new ATOM 0 HE1 HIS A 79 19.088 -0.871 3.718 1.00 0.00 H new ATOM 0 HE2 HIS A 79 20.326 -1.940 1.766 1.00 0.00 H new ATOM 1253 N LEU A 80 18.324 -5.483 6.028 1.00 0.00 N ATOM 1254 CA LEU A 80 19.030 -4.926 7.178 1.00 0.00 C ATOM 1255 C LEU A 80 20.206 -5.812 7.576 1.00 0.00 C ATOM 1256 O LEU A 80 21.218 -5.327 8.081 1.00 0.00 O ATOM 1257 CB LEU A 80 18.073 -4.767 8.360 1.00 0.00 C ATOM 1258 CG LEU A 80 16.957 -3.737 8.187 1.00 0.00 C ATOM 1259 CD1 LEU A 80 15.928 -3.872 9.299 1.00 0.00 C ATOM 1260 CD2 LEU A 80 17.531 -2.328 8.156 1.00 0.00 C ATOM 0 H LEU A 80 17.339 -5.687 6.196 1.00 0.00 H new ATOM 0 HA LEU A 80 19.416 -3.946 6.897 1.00 0.00 H new ATOM 0 HB2 LEU A 80 17.617 -5.736 8.565 1.00 0.00 H new ATOM 0 HB3 LEU A 80 18.656 -4.496 9.240 1.00 0.00 H new ATOM 0 HG LEU A 80 16.460 -3.926 7.236 1.00 0.00 H new ATOM 0 HD11 LEU A 80 15.141 -3.131 9.159 1.00 0.00 H new ATOM 0 HD12 LEU A 80 15.493 -4.871 9.273 1.00 0.00 H new ATOM 0 HD13 LEU A 80 16.411 -3.711 10.263 1.00 0.00 H new ATOM 0 HD21 LEU A 80 16.722 -1.608 8.032 1.00 0.00 H new ATOM 0 HD22 LEU A 80 18.055 -2.128 9.091 1.00 0.00 H new ATOM 0 HD23 LEU A 80 18.228 -2.237 7.323 1.00 0.00 H new ATOM 1272 N GLU A 81 20.066 -7.114 7.343 1.00 0.00 N ATOM 1273 CA GLU A 81 21.118 -8.067 7.676 1.00 0.00 C ATOM 1274 C GLU A 81 22.365 -7.817 6.833 1.00 0.00 C ATOM 1275 O GLU A 81 23.490 -7.966 7.310 1.00 0.00 O ATOM 1276 CB GLU A 81 20.624 -9.500 7.465 1.00 0.00 C ATOM 1277 CG GLU A 81 19.434 -9.868 8.335 1.00 0.00 C ATOM 1278 CD GLU A 81 19.840 -10.276 9.737 1.00 0.00 C ATOM 1279 OE1 GLU A 81 20.691 -11.181 9.868 1.00 0.00 O ATOM 1280 OE2 GLU A 81 19.307 -9.691 10.704 1.00 0.00 O ATOM 0 H GLU A 81 19.235 -7.532 6.925 1.00 0.00 H new ATOM 0 HA GLU A 81 21.377 -7.931 8.726 1.00 0.00 H new ATOM 0 HB2 GLU A 81 20.352 -9.631 6.418 1.00 0.00 H new ATOM 0 HB3 GLU A 81 21.441 -10.191 7.671 1.00 0.00 H new ATOM 0 HG2 GLU A 81 18.753 -9.019 8.391 1.00 0.00 H new ATOM 0 HG3 GLU A 81 18.886 -10.686 7.867 1.00 0.00 H new ATOM 1287 N MET A 82 22.157 -7.437 5.577 1.00 0.00 N ATOM 1288 CA MET A 82 23.264 -7.167 4.667 1.00 0.00 C ATOM 1289 C MET A 82 23.426 -5.667 4.440 1.00 0.00 C ATOM 1290 O MET A 82 24.350 -5.229 3.752 1.00 0.00 O ATOM 1291 CB MET A 82 23.038 -7.876 3.330 1.00 0.00 C ATOM 1292 CG MET A 82 21.856 -7.331 2.545 1.00 0.00 C ATOM 1293 SD MET A 82 22.238 -5.789 1.694 1.00 0.00 S ATOM 1294 CE MET A 82 21.992 -6.275 -0.013 1.00 0.00 C ATOM 0 H MET A 82 21.232 -7.309 5.166 1.00 0.00 H new ATOM 0 HA MET A 82 24.178 -7.549 5.122 1.00 0.00 H new ATOM 0 HB2 MET A 82 23.939 -7.786 2.723 1.00 0.00 H new ATOM 0 HB3 MET A 82 22.883 -8.939 3.514 1.00 0.00 H new ATOM 0 HG2 MET A 82 21.536 -8.074 1.815 1.00 0.00 H new ATOM 0 HG3 MET A 82 21.018 -7.169 3.223 1.00 0.00 H new ATOM 0 HE1 MET A 82 22.191 -5.425 -0.666 1.00 0.00 H new ATOM 0 HE2 MET A 82 22.672 -7.090 -0.261 1.00 0.00 H new ATOM 0 HE3 MET A 82 20.963 -6.606 -0.152 1.00 0.00 H new ATOM 1304 N CYS A 83 22.523 -4.884 5.020 1.00 0.00 N ATOM 1305 CA CYS A 83 22.566 -3.433 4.881 1.00 0.00 C ATOM 1306 C CYS A 83 23.844 -2.865 5.491 1.00 0.00 C ATOM 1307 O CYS A 83 24.263 -3.247 6.584 1.00 0.00 O ATOM 1308 CB CYS A 83 21.343 -2.800 5.548 1.00 0.00 C ATOM 1309 SG CYS A 83 21.396 -0.980 5.623 1.00 0.00 S ATOM 0 H CYS A 83 21.752 -5.230 5.591 1.00 0.00 H new ATOM 0 HA CYS A 83 22.556 -3.194 3.818 1.00 0.00 H new ATOM 0 HB2 CYS A 83 20.448 -3.105 5.006 1.00 0.00 H new ATOM 0 HB3 CYS A 83 21.251 -3.192 6.561 1.00 0.00 H new ATOM 0 HG CYS A 83 20.189 -0.516 5.751 1.00 0.00 H new ATOM 1314 N PRO A 84 24.479 -1.930 4.769 1.00 0.00 N ATOM 1315 CA PRO A 84 25.718 -1.288 5.219 1.00 0.00 C ATOM 1316 C PRO A 84 25.491 -0.358 6.405 1.00 0.00 C ATOM 1317 O PRO A 84 26.265 -0.356 7.362 1.00 0.00 O ATOM 1318 CB PRO A 84 26.170 -0.491 3.993 1.00 0.00 C ATOM 1319 CG PRO A 84 24.919 -0.231 3.227 1.00 0.00 C ATOM 1320 CD PRO A 84 24.037 -1.427 3.457 1.00 0.00 C ATOM 0 HA PRO A 84 26.452 -2.016 5.565 1.00 0.00 H new ATOM 0 HB2 PRO A 84 26.657 0.440 4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 84 26.889 -1.054 3.398 1.00 0.00 H new ATOM 0 HG2 PRO A 84 24.434 0.683 3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 84 25.131 -0.101 2.166 1.00 0.00 H new ATOM 0 HD2 PRO A 84 22.982 -1.152 3.467 1.00 0.00 H new ATOM 0 HD3 PRO A 84 24.164 -2.176 2.676 1.00 0.00 H new ATOM 1328 N ALA A 85 24.424 0.432 6.336 1.00 0.00 N ATOM 1329 CA ALA A 85 24.094 1.365 7.406 1.00 0.00 C ATOM 1330 C ALA A 85 23.841 0.630 8.718 1.00 0.00 C ATOM 1331 O ALA A 85 24.099 1.160 9.798 1.00 0.00 O ATOM 1332 CB ALA A 85 22.880 2.199 7.024 1.00 0.00 C ATOM 0 H ALA A 85 23.774 0.444 5.550 1.00 0.00 H new ATOM 0 HA ALA A 85 24.947 2.029 7.550 1.00 0.00 H new ATOM 0 HB1 ALA A 85 22.645 2.891 7.833 1.00 0.00 H new ATOM 0 HB2 ALA A 85 23.096 2.762 6.116 1.00 0.00 H new ATOM 0 HB3 ALA A 85 22.028 1.542 6.850 1.00 0.00 H new ATOM 1338 N SER A 86 23.334 -0.595 8.616 1.00 0.00 N ATOM 1339 CA SER A 86 23.042 -1.402 9.795 1.00 0.00 C ATOM 1340 C SER A 86 24.323 -1.751 10.545 1.00 0.00 C ATOM 1341 O SER A 86 24.283 -2.196 11.692 1.00 0.00 O ATOM 1342 CB SER A 86 22.307 -2.682 9.393 1.00 0.00 C ATOM 1343 OG SER A 86 21.633 -3.253 10.501 1.00 0.00 O ATOM 0 H SER A 86 23.117 -1.050 7.729 1.00 0.00 H new ATOM 0 HA SER A 86 22.403 -0.817 10.457 1.00 0.00 H new ATOM 0 HB2 SER A 86 21.590 -2.460 8.602 1.00 0.00 H new ATOM 0 HB3 SER A 86 23.018 -3.401 8.986 1.00 0.00 H new ATOM 0 HG SER A 86 22.191 -3.168 11.302 1.00 0.00 H new