USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 499 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 48 TYR OH : rot 180:sc= 0.872 USER MOD Set 1.2: A 52 THR OG1 : rot 97:sc= 1.31 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.466 X(o=-0.47,f=-0.0078) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0184 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.391 X(o=-0.39,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -2.93! C(o=-2.9!,f=-1.6!) USER MOD Single : A 36 MET CE :methyl 172:sc= -1.48 (180deg=-1.78) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -113:sc= 1.31 (180deg=-0.0454) USER MOD Single : A 63 MET CE :methyl -175:sc= -0.231 (180deg=-0.284) USER MOD Single : A 64 THR OG1 : rot 71:sc= 1.17 USER MOD Single : A 65 TYR OH : rot 180:sc= -0.374 USER MOD Single : A 69 LYS NZ :NH3+ -124:sc= 1.09 (180deg=-0.424!) USER MOD Single : A 72 ASN : amide:sc= 0.7 K(o=0.7,f=-4.4!) USER MOD Single : A 73 THR OG1 : rot 75:sc= 0.285 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot -121:sc= 1.46 USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 82 THR OG1 : rot -140:sc= -0.728 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 163:sc= -0.041 (180deg=-0.484) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -4.157 10.813 -8.061 1.00 45.14 N ATOM 180 CA SER A 14 -3.538 11.881 -7.295 1.00 1.33 C ATOM 181 C SER A 14 -2.216 11.370 -6.731 1.00 23.43 C ATOM 182 O SER A 14 -1.943 10.168 -6.723 1.00 34.03 O ATOM 183 CB SER A 14 -4.457 12.300 -6.141 1.00 1.23 C ATOM 184 OG SER A 14 -5.575 12.995 -6.639 1.00 51.51 O ATOM 0 HA SER A 14 -3.366 12.744 -7.939 1.00 1.33 H new ATOM 0 HB2 SER A 14 -4.784 11.419 -5.588 1.00 1.23 H new ATOM 0 HB3 SER A 14 -3.909 12.931 -5.441 1.00 1.23 H new ATOM 0 HG SER A 14 -6.156 13.256 -5.894 1.00 51.51 H new ATOM 189 N GLU A 15 -1.408 12.292 -6.215 1.00 21.42 N ATOM 190 CA GLU A 15 -0.053 12.053 -5.744 1.00 52.14 C ATOM 191 C GLU A 15 -0.008 11.333 -4.383 1.00 70.03 C ATOM 192 O GLU A 15 0.986 11.450 -3.667 1.00 33.23 O ATOM 193 CB GLU A 15 0.697 13.402 -5.705 1.00 1.13 C ATOM 194 CG GLU A 15 0.724 14.144 -7.052 1.00 44.24 C ATOM 195 CD GLU A 15 1.254 13.264 -8.186 1.00 71.03 C ATOM 196 OE1 GLU A 15 2.465 12.938 -8.179 1.00 21.01 O ATOM 197 OE2 GLU A 15 0.470 12.865 -9.073 1.00 70.42 O ATOM 0 H GLU A 15 -1.694 13.265 -6.111 1.00 21.42 H new ATOM 0 HA GLU A 15 0.442 11.375 -6.439 1.00 52.14 H new ATOM 0 HB2 GLU A 15 0.230 14.044 -4.958 1.00 1.13 H new ATOM 0 HB3 GLU A 15 1.722 13.226 -5.378 1.00 1.13 H new ATOM 0 HG2 GLU A 15 -0.282 14.484 -7.298 1.00 44.24 H new ATOM 0 HG3 GLU A 15 1.348 15.033 -6.963 1.00 44.24 H new ATOM 202 N ASN A 16 -1.065 10.631 -3.961 1.00 43.50 N ATOM 203 CA ASN A 16 -1.116 9.888 -2.692 1.00 13.11 C ATOM 204 C ASN A 16 -1.761 8.507 -2.892 1.00 54.40 C ATOM 205 O ASN A 16 -2.127 7.842 -1.921 1.00 42.23 O ATOM 206 CB ASN A 16 -1.752 10.694 -1.522 1.00 34.15 C ATOM 207 CG ASN A 16 -2.061 12.150 -1.827 1.00 64.33 C ATOM 208 OD1 ASN A 16 -3.219 12.526 -1.958 1.00 53.11 O ATOM 209 ND2 ASN A 16 -1.040 12.979 -2.002 1.00 21.11 N ATOM 0 H ASN A 16 -1.927 10.560 -4.501 1.00 43.50 H new ATOM 0 HA ASN A 16 -0.085 9.726 -2.379 1.00 13.11 H new ATOM 0 HB2 ASN A 16 -2.676 10.199 -1.222 1.00 34.15 H new ATOM 0 HB3 ASN A 16 -1.077 10.655 -0.667 1.00 34.15 H new ATOM 0 HD21 ASN A 16 -1.211 13.953 -2.251 1.00 21.11 H new ATOM 0 HD22 ASN A 16 -0.084 12.642 -1.887 1.00 21.11 H new ATOM 215 N ARG A 17 -1.835 8.023 -4.138 1.00 41.22 N ATOM 216 CA ARG A 17 -2.516 6.777 -4.504 1.00 24.33 C ATOM 217 C ARG A 17 -1.534 5.646 -4.799 1.00 42.13 C ATOM 218 O ARG A 17 -0.670 5.798 -5.661 1.00 71.04 O ATOM 219 CB ARG A 17 -3.508 7.014 -5.673 1.00 62.40 C ATOM 220 CG ARG A 17 -4.929 6.553 -5.325 1.00 14.21 C ATOM 221 CD ARG A 17 -5.405 5.260 -5.994 1.00 1.45 C ATOM 222 NE ARG A 17 -6.561 4.713 -5.272 1.00 10.52 N ATOM 223 CZ ARG A 17 -7.745 5.286 -5.035 1.00 74.12 C ATOM 224 NH1 ARG A 17 -8.199 6.295 -5.771 1.00 73.23 N ATOM 225 NH2 ARG A 17 -8.475 4.864 -4.012 1.00 25.14 N ATOM 0 H ARG A 17 -1.414 8.498 -4.936 1.00 41.22 H new ATOM 0 HA ARG A 17 -3.096 6.453 -3.640 1.00 24.33 H new ATOM 0 HB2 ARG A 17 -3.523 8.074 -5.926 1.00 62.40 H new ATOM 0 HB3 ARG A 17 -3.160 6.480 -6.557 1.00 62.40 H new ATOM 0 HG2 ARG A 17 -4.992 6.423 -4.245 1.00 14.21 H new ATOM 0 HG3 ARG A 17 -5.622 7.351 -5.590 1.00 14.21 H new ATOM 0 HD2 ARG A 17 -5.674 5.456 -7.032 1.00 1.45 H new ATOM 0 HD3 ARG A 17 -4.596 4.529 -6.008 1.00 1.45 H new ATOM 0 HE ARG A 17 -6.445 3.770 -4.902 1.00 10.52 H new ATOM 0 HH11 ARG A 17 -7.639 6.655 -6.544 1.00 73.23 H new ATOM 0 HH12 ARG A 17 -9.107 6.710 -5.563 1.00 73.23 H new ATOM 0 HH21 ARG A 17 -8.131 4.110 -3.417 1.00 25.14 H new ATOM 0 HH22 ARG A 17 -9.380 5.293 -3.820 1.00 25.14 H new ATOM 236 N VAL A 18 -1.684 4.514 -4.109 1.00 31.13 N ATOM 237 CA VAL A 18 -0.976 3.265 -4.361 1.00 62.43 C ATOM 238 C VAL A 18 -1.982 2.113 -4.449 1.00 14.14 C ATOM 239 O VAL A 18 -3.118 2.218 -3.979 1.00 13.15 O ATOM 240 CB VAL A 18 0.133 3.008 -3.304 1.00 63.10 C ATOM 241 CG1 VAL A 18 1.364 3.895 -3.556 1.00 41.53 C ATOM 242 CG2 VAL A 18 -0.300 3.179 -1.844 1.00 1.52 C ATOM 0 H VAL A 18 -2.332 4.443 -3.325 1.00 31.13 H new ATOM 0 HA VAL A 18 -0.460 3.338 -5.319 1.00 62.43 H new ATOM 0 HB VAL A 18 0.375 1.954 -3.438 1.00 63.10 H new ATOM 0 HG11 VAL A 18 2.121 3.690 -2.799 1.00 41.53 H new ATOM 0 HG12 VAL A 18 1.771 3.680 -4.544 1.00 41.53 H new ATOM 0 HG13 VAL A 18 1.073 4.944 -3.504 1.00 41.53 H new ATOM 0 HG21 VAL A 18 0.546 2.977 -1.187 1.00 1.52 H new ATOM 0 HG22 VAL A 18 -0.647 4.200 -1.685 1.00 1.52 H new ATOM 0 HG23 VAL A 18 -1.107 2.482 -1.620 1.00 1.52 H new ATOM 252 N VAL A 19 -1.554 0.993 -5.024 1.00 25.45 N ATOM 253 CA VAL A 19 -2.311 -0.234 -5.155 1.00 20.24 C ATOM 254 C VAL A 19 -1.459 -1.417 -4.695 1.00 20.31 C ATOM 255 O VAL A 19 -0.241 -1.294 -4.523 1.00 23.25 O ATOM 256 CB VAL A 19 -2.738 -0.416 -6.618 1.00 61.20 C ATOM 257 CG1 VAL A 19 -3.706 0.650 -7.142 1.00 40.52 C ATOM 258 CG2 VAL A 19 -1.590 -0.523 -7.593 1.00 42.51 C ATOM 0 H VAL A 19 -0.621 0.920 -5.430 1.00 25.45 H new ATOM 0 HA VAL A 19 -3.203 -0.184 -4.530 1.00 20.24 H new ATOM 0 HB VAL A 19 -3.261 -1.371 -6.574 1.00 61.20 H new ATOM 0 HG11 VAL A 19 -3.951 0.439 -8.183 1.00 40.52 H new ATOM 0 HG12 VAL A 19 -4.618 0.638 -6.545 1.00 40.52 H new ATOM 0 HG13 VAL A 19 -3.239 1.632 -7.071 1.00 40.52 H new ATOM 0 HG21 VAL A 19 -1.981 -0.650 -8.603 1.00 42.51 H new ATOM 0 HG22 VAL A 19 -0.988 0.385 -7.548 1.00 42.51 H new ATOM 0 HG23 VAL A 19 -0.971 -1.382 -7.333 1.00 42.51 H new ATOM 268 N VAL A 20 -2.079 -2.589 -4.584 1.00 62.25 N ATOM 269 CA VAL A 20 -1.449 -3.814 -4.116 1.00 3.13 C ATOM 270 C VAL A 20 -1.746 -4.924 -5.137 1.00 62.32 C ATOM 271 O VAL A 20 -2.816 -4.903 -5.746 1.00 23.13 O ATOM 272 CB VAL A 20 -1.990 -4.121 -2.711 1.00 23.40 C ATOM 273 CG1 VAL A 20 -1.226 -5.271 -2.059 1.00 11.12 C ATOM 274 CG2 VAL A 20 -1.877 -2.929 -1.744 1.00 61.32 C ATOM 0 H VAL A 20 -3.062 -2.713 -4.825 1.00 62.25 H new ATOM 0 HA VAL A 20 -0.365 -3.726 -4.037 1.00 3.13 H new ATOM 0 HB VAL A 20 -3.039 -4.371 -2.871 1.00 23.40 H new ATOM 0 HG11 VAL A 20 -1.634 -5.462 -1.066 1.00 11.12 H new ATOM 0 HG12 VAL A 20 -1.326 -6.167 -2.671 1.00 11.12 H new ATOM 0 HG13 VAL A 20 -0.172 -5.005 -1.973 1.00 11.12 H new ATOM 0 HG21 VAL A 20 -2.276 -3.212 -0.770 1.00 61.32 H new ATOM 0 HG22 VAL A 20 -0.830 -2.644 -1.638 1.00 61.32 H new ATOM 0 HG23 VAL A 20 -2.444 -2.086 -2.138 1.00 61.32 H new ATOM 284 N SER A 21 -0.842 -5.894 -5.308 1.00 61.33 N ATOM 285 CA SER A 21 -1.000 -7.097 -6.124 1.00 13.54 C ATOM 286 C SER A 21 -0.536 -8.284 -5.292 1.00 33.31 C ATOM 287 O SER A 21 0.155 -8.095 -4.296 1.00 41.41 O ATOM 288 CB SER A 21 -0.205 -7.027 -7.448 1.00 40.11 C ATOM 289 OG SER A 21 0.889 -6.137 -7.406 1.00 15.54 O ATOM 0 H SER A 21 0.071 -5.856 -4.854 1.00 61.33 H new ATOM 0 HA SER A 21 -2.048 -7.197 -6.405 1.00 13.54 H new ATOM 0 HB2 SER A 21 0.158 -8.024 -7.696 1.00 40.11 H new ATOM 0 HB3 SER A 21 -0.878 -6.724 -8.250 1.00 40.11 H new ATOM 0 HG SER A 21 1.348 -6.142 -8.272 1.00 15.54 H new ATOM 294 N GLY A 22 -0.870 -9.505 -5.709 1.00 43.44 N ATOM 295 CA GLY A 22 -0.453 -10.748 -5.070 1.00 52.44 C ATOM 296 C GLY A 22 -1.546 -11.403 -4.234 1.00 72.35 C ATOM 297 O GLY A 22 -1.314 -12.480 -3.687 1.00 20.12 O ATOM 0 H GLY A 22 -1.458 -9.659 -6.528 1.00 43.44 H new ATOM 0 HA2 GLY A 22 -0.126 -11.449 -5.838 1.00 52.44 H new ATOM 0 HA3 GLY A 22 0.409 -10.548 -4.433 1.00 52.44 H new ATOM 301 N LEU A 23 -2.728 -10.788 -4.125 1.00 1.21 N ATOM 302 CA LEU A 23 -3.660 -11.127 -3.059 1.00 15.31 C ATOM 303 C LEU A 23 -4.220 -12.546 -3.226 1.00 41.22 C ATOM 304 O LEU A 23 -4.355 -13.011 -4.366 1.00 33.01 O ATOM 305 CB LEU A 23 -4.794 -10.089 -2.995 1.00 20.00 C ATOM 306 CG LEU A 23 -4.429 -8.748 -2.339 1.00 44.31 C ATOM 307 CD1 LEU A 23 -4.064 -8.909 -0.861 1.00 32.00 C ATOM 308 CD2 LEU A 23 -3.376 -7.928 -3.080 1.00 3.22 C ATOM 0 H LEU A 23 -3.055 -10.059 -4.759 1.00 1.21 H new ATOM 0 HA LEU A 23 -3.115 -11.107 -2.115 1.00 15.31 H new ATOM 0 HB2 LEU A 23 -5.142 -9.894 -4.009 1.00 20.00 H new ATOM 0 HB3 LEU A 23 -5.631 -10.524 -2.449 1.00 20.00 H new ATOM 0 HG LEU A 23 -5.346 -8.163 -2.410 1.00 44.31 H new ATOM 0 HD11 LEU A 23 -3.813 -7.935 -0.440 1.00 32.00 H new ATOM 0 HD12 LEU A 23 -4.912 -9.331 -0.321 1.00 32.00 H new ATOM 0 HD13 LEU A 23 -3.207 -9.576 -0.768 1.00 32.00 H new ATOM 0 HD21 LEU A 23 -3.189 -7.001 -2.538 1.00 3.22 H new ATOM 0 HD22 LEU A 23 -2.451 -8.501 -3.150 1.00 3.22 H new ATOM 0 HD23 LEU A 23 -3.735 -7.695 -4.082 1.00 3.22 H new ATOM 319 N PRO A 24 -4.518 -13.244 -2.116 1.00 75.41 N ATOM 320 CA PRO A 24 -5.129 -14.568 -2.138 1.00 20.23 C ATOM 321 C PRO A 24 -6.607 -14.466 -2.561 1.00 42.52 C ATOM 322 O PRO A 24 -7.172 -13.372 -2.530 1.00 20.14 O ATOM 323 CB PRO A 24 -4.982 -15.089 -0.700 1.00 4.31 C ATOM 324 CG PRO A 24 -5.027 -13.816 0.139 1.00 32.34 C ATOM 325 CD PRO A 24 -4.339 -12.785 -0.746 1.00 64.31 C ATOM 0 HA PRO A 24 -4.658 -15.241 -2.855 1.00 20.23 H new ATOM 0 HB2 PRO A 24 -5.788 -15.774 -0.436 1.00 4.31 H new ATOM 0 HB3 PRO A 24 -4.046 -15.630 -0.561 1.00 4.31 H new ATOM 0 HG2 PRO A 24 -6.051 -13.525 0.373 1.00 32.34 H new ATOM 0 HG3 PRO A 24 -4.506 -13.942 1.088 1.00 32.34 H new ATOM 0 HD2 PRO A 24 -4.777 -11.797 -0.606 1.00 64.31 H new ATOM 0 HD3 PRO A 24 -3.281 -12.703 -0.498 1.00 64.31 H new ATOM 330 N PRO A 25 -7.271 -15.601 -2.852 1.00 54.42 N ATOM 331 CA PRO A 25 -8.704 -15.651 -3.147 1.00 64.35 C ATOM 332 C PRO A 25 -9.605 -15.319 -1.948 1.00 34.30 C ATOM 333 O PRO A 25 -10.827 -15.328 -2.094 1.00 55.35 O ATOM 334 CB PRO A 25 -8.957 -17.068 -3.674 1.00 15.40 C ATOM 335 CG PRO A 25 -7.884 -17.892 -2.970 1.00 13.24 C ATOM 336 CD PRO A 25 -6.695 -16.937 -2.945 1.00 62.23 C ATOM 0 HA PRO A 25 -8.963 -14.882 -3.875 1.00 64.35 H new ATOM 0 HB2 PRO A 25 -9.960 -17.417 -3.428 1.00 15.40 H new ATOM 0 HB3 PRO A 25 -8.859 -17.119 -4.758 1.00 15.40 H new ATOM 0 HG2 PRO A 25 -8.191 -18.184 -1.966 1.00 13.24 H new ATOM 0 HG3 PRO A 25 -7.656 -18.809 -3.513 1.00 13.24 H new ATOM 0 HD2 PRO A 25 -6.043 -17.144 -2.096 1.00 62.23 H new ATOM 0 HD3 PRO A 25 -6.089 -17.041 -3.845 1.00 62.23 H new ATOM 341 N SER A 26 -9.030 -15.110 -0.766 1.00 53.51 N ATOM 342 CA SER A 26 -9.743 -14.900 0.486 1.00 41.34 C ATOM 343 C SER A 26 -9.123 -13.692 1.213 1.00 71.04 C ATOM 344 O SER A 26 -8.868 -13.728 2.418 1.00 20.10 O ATOM 345 CB SER A 26 -9.710 -16.234 1.258 1.00 74.31 C ATOM 346 OG SER A 26 -10.871 -16.445 2.036 1.00 55.31 O ATOM 0 H SER A 26 -8.017 -15.082 -0.653 1.00 53.51 H new ATOM 0 HA SER A 26 -10.794 -14.641 0.356 1.00 41.34 H new ATOM 0 HB2 SER A 26 -9.598 -17.055 0.550 1.00 74.31 H new ATOM 0 HB3 SER A 26 -8.835 -16.251 1.907 1.00 74.31 H new ATOM 0 HG SER A 26 -10.800 -17.304 2.503 1.00 55.31 H new ATOM 351 N GLY A 27 -8.802 -12.628 0.472 1.00 1.31 N ATOM 352 CA GLY A 27 -8.213 -11.392 0.968 1.00 13.41 C ATOM 353 C GLY A 27 -9.137 -10.217 0.703 1.00 23.30 C ATOM 354 O GLY A 27 -9.215 -9.788 -0.449 1.00 61.12 O ATOM 0 H GLY A 27 -8.955 -12.609 -0.536 1.00 1.31 H new ATOM 0 HA2 GLY A 27 -8.022 -11.477 2.038 1.00 13.41 H new ATOM 0 HA3 GLY A 27 -7.251 -11.222 0.485 1.00 13.41 H new ATOM 358 N SER A 28 -9.805 -9.680 1.729 1.00 51.34 N ATOM 359 CA SER A 28 -10.653 -8.499 1.581 1.00 73.13 C ATOM 360 C SER A 28 -9.966 -7.233 2.127 1.00 25.13 C ATOM 361 O SER A 28 -8.867 -7.278 2.683 1.00 34.02 O ATOM 362 CB SER A 28 -12.033 -8.713 2.210 1.00 22.10 C ATOM 363 OG SER A 28 -12.624 -9.936 1.803 1.00 62.01 O ATOM 0 H SER A 28 -9.772 -10.051 2.679 1.00 51.34 H new ATOM 0 HA SER A 28 -10.807 -8.344 0.513 1.00 73.13 H new ATOM 0 HB2 SER A 28 -11.941 -8.700 3.296 1.00 22.10 H new ATOM 0 HB3 SER A 28 -12.688 -7.886 1.935 1.00 22.10 H new ATOM 0 HG SER A 28 -13.501 -10.033 2.229 1.00 62.01 H new ATOM 368 N TRP A 29 -10.611 -6.075 1.931 1.00 25.30 N ATOM 369 CA TRP A 29 -10.040 -4.753 2.194 1.00 64.13 C ATOM 370 C TRP A 29 -9.801 -4.500 3.680 1.00 74.32 C ATOM 371 O TRP A 29 -9.031 -3.602 4.014 1.00 1.30 O ATOM 372 CB TRP A 29 -10.950 -3.663 1.605 1.00 52.14 C ATOM 373 CG TRP A 29 -12.391 -3.773 1.975 1.00 45.43 C ATOM 374 CD1 TRP A 29 -13.360 -4.250 1.167 1.00 51.31 C ATOM 375 CD2 TRP A 29 -13.044 -3.429 3.236 1.00 42.31 C ATOM 376 NE1 TRP A 29 -14.542 -4.317 1.868 1.00 21.42 N ATOM 377 CE2 TRP A 29 -14.408 -3.834 3.151 1.00 13.11 C ATOM 378 CE3 TRP A 29 -12.623 -2.833 4.447 1.00 62.31 C ATOM 379 CZ2 TRP A 29 -15.294 -3.700 4.228 1.00 24.20 C ATOM 380 CZ3 TRP A 29 -13.510 -2.685 5.531 1.00 5.11 C ATOM 381 CH2 TRP A 29 -14.842 -3.121 5.426 1.00 30.44 C ATOM 0 H TRP A 29 -11.567 -6.034 1.577 1.00 25.30 H new ATOM 0 HA TRP A 29 -9.065 -4.720 1.709 1.00 64.13 H new ATOM 0 HB2 TRP A 29 -10.581 -2.690 1.929 1.00 52.14 H new ATOM 0 HB3 TRP A 29 -10.867 -3.690 0.519 1.00 52.14 H new ATOM 0 HD1 TRP A 29 -13.229 -4.534 0.133 1.00 51.31 H new ATOM 0 HE1 TRP A 29 -15.414 -4.681 1.483 1.00 21.42 H new ATOM 0 HE3 TRP A 29 -11.605 -2.486 4.542 1.00 62.31 H new ATOM 0 HZ2 TRP A 29 -16.316 -4.039 4.138 1.00 24.20 H new ATOM 0 HZ3 TRP A 29 -13.164 -2.233 6.449 1.00 5.11 H new ATOM 0 HH2 TRP A 29 -15.516 -3.011 6.263 1.00 30.44 H new ATOM 391 N GLN A 30 -10.448 -5.258 4.565 1.00 53.34 N ATOM 392 CA GLN A 30 -10.306 -5.086 5.997 1.00 30.12 C ATOM 393 C GLN A 30 -8.948 -5.649 6.417 1.00 70.21 C ATOM 394 O GLN A 30 -8.126 -4.905 6.952 1.00 50.32 O ATOM 395 CB GLN A 30 -11.504 -5.754 6.669 1.00 43.14 C ATOM 396 CG GLN A 30 -11.749 -5.248 8.088 1.00 25.13 C ATOM 397 CD GLN A 30 -12.833 -6.052 8.807 1.00 14.13 C ATOM 398 OE1 GLN A 30 -12.814 -6.151 10.030 1.00 1.22 O ATOM 399 NE2 GLN A 30 -13.803 -6.626 8.107 1.00 54.11 N ATOM 0 H GLN A 30 -11.086 -6.009 4.301 1.00 53.34 H new ATOM 0 HA GLN A 30 -10.313 -4.041 6.306 1.00 30.12 H new ATOM 0 HB2 GLN A 30 -12.396 -5.579 6.067 1.00 43.14 H new ATOM 0 HB3 GLN A 30 -11.344 -6.832 6.696 1.00 43.14 H new ATOM 0 HG2 GLN A 30 -10.821 -5.302 8.657 1.00 25.13 H new ATOM 0 HG3 GLN A 30 -12.040 -4.198 8.053 1.00 25.13 H new ATOM 0 HE21 GLN A 30 -13.817 -6.542 7.091 1.00 54.11 H new ATOM 0 HE22 GLN A 30 -14.535 -7.151 8.585 1.00 54.11 H new ATOM 406 N ASP A 31 -8.663 -6.911 6.064 1.00 13.43 N ATOM 407 CA ASP A 31 -7.349 -7.529 6.276 1.00 30.00 C ATOM 408 C ASP A 31 -6.263 -6.718 5.565 1.00 41.25 C ATOM 409 O ASP A 31 -5.176 -6.538 6.118 1.00 42.52 O ATOM 410 CB ASP A 31 -7.317 -8.989 5.776 1.00 64.25 C ATOM 411 CG ASP A 31 -7.835 -10.023 6.780 1.00 50.35 C ATOM 412 OD1 ASP A 31 -7.837 -9.755 8.005 1.00 11.10 O ATOM 413 OD2 ASP A 31 -8.216 -11.137 6.352 1.00 51.35 O ATOM 0 H ASP A 31 -9.341 -7.532 5.622 1.00 13.43 H new ATOM 0 HA ASP A 31 -7.159 -7.535 7.349 1.00 30.00 H new ATOM 0 HB2 ASP A 31 -7.911 -9.059 4.865 1.00 64.25 H new ATOM 0 HB3 ASP A 31 -6.292 -9.244 5.509 1.00 64.25 H new ATOM 417 N LEU A 32 -6.568 -6.178 4.375 1.00 50.54 N ATOM 418 CA LEU A 32 -5.692 -5.263 3.646 1.00 5.41 C ATOM 419 C LEU A 32 -5.369 -4.050 4.502 1.00 4.51 C ATOM 420 O LEU A 32 -4.196 -3.780 4.720 1.00 31.31 O ATOM 421 CB LEU A 32 -6.328 -4.837 2.314 1.00 24.13 C ATOM 422 CG LEU A 32 -5.421 -4.249 1.224 1.00 44.52 C ATOM 423 CD1 LEU A 32 -4.669 -2.980 1.632 1.00 72.02 C ATOM 424 CD2 LEU A 32 -4.446 -5.296 0.691 1.00 12.23 C ATOM 0 H LEU A 32 -7.444 -6.371 3.890 1.00 50.54 H new ATOM 0 HA LEU A 32 -4.762 -5.785 3.419 1.00 5.41 H new ATOM 0 HB2 LEU A 32 -6.830 -5.708 1.893 1.00 24.13 H new ATOM 0 HB3 LEU A 32 -7.100 -4.100 2.536 1.00 24.13 H new ATOM 0 HG LEU A 32 -6.103 -3.946 0.430 1.00 44.52 H new ATOM 0 HD11 LEU A 32 -4.054 -2.638 0.799 1.00 72.02 H new ATOM 0 HD12 LEU A 32 -5.385 -2.202 1.898 1.00 72.02 H new ATOM 0 HD13 LEU A 32 -4.031 -3.195 2.489 1.00 72.02 H new ATOM 0 HD21 LEU A 32 -3.818 -4.849 -0.079 1.00 12.23 H new ATOM 0 HD22 LEU A 32 -3.819 -5.658 1.506 1.00 12.23 H new ATOM 0 HD23 LEU A 32 -5.004 -6.130 0.265 1.00 12.23 H new ATOM 435 N LYS A 33 -6.360 -3.301 4.987 1.00 44.33 N ATOM 436 CA LYS A 33 -6.127 -2.079 5.753 1.00 44.41 C ATOM 437 C LYS A 33 -5.347 -2.399 7.025 1.00 53.41 C ATOM 438 O LYS A 33 -4.459 -1.638 7.410 1.00 5.51 O ATOM 439 CB LYS A 33 -7.480 -1.410 6.051 1.00 64.41 C ATOM 440 CG LYS A 33 -7.326 0.079 6.391 1.00 73.25 C ATOM 441 CD LYS A 33 -8.688 0.783 6.512 1.00 61.04 C ATOM 442 CE LYS A 33 -8.899 1.342 7.925 1.00 51.52 C ATOM 443 NZ LYS A 33 -10.200 2.029 8.046 1.00 70.35 N ATOM 0 H LYS A 33 -7.347 -3.526 4.859 1.00 44.33 H new ATOM 0 HA LYS A 33 -5.522 -1.379 5.177 1.00 44.41 H new ATOM 0 HB2 LYS A 33 -8.135 -1.518 5.187 1.00 64.41 H new ATOM 0 HB3 LYS A 33 -7.962 -1.923 6.883 1.00 64.41 H new ATOM 0 HG2 LYS A 33 -6.779 0.183 7.328 1.00 73.25 H new ATOM 0 HG3 LYS A 33 -6.732 0.568 5.619 1.00 73.25 H new ATOM 0 HD2 LYS A 33 -8.748 1.593 5.785 1.00 61.04 H new ATOM 0 HD3 LYS A 33 -9.486 0.080 6.273 1.00 61.04 H new ATOM 0 HE2 LYS A 33 -8.846 0.530 8.650 1.00 51.52 H new ATOM 0 HE3 LYS A 33 -8.095 2.038 8.166 1.00 51.52 H new ATOM 0 HZ1 LYS A 33 -10.311 2.395 9.013 1.00 70.35 H new ATOM 0 HZ2 LYS A 33 -10.240 2.819 7.370 1.00 70.35 H new ATOM 0 HZ3 LYS A 33 -10.967 1.358 7.840 1.00 70.35 H new ATOM 453 N ASP A 34 -5.637 -3.533 7.657 1.00 71.23 N ATOM 454 CA ASP A 34 -4.959 -3.991 8.868 1.00 61.01 C ATOM 455 C ASP A 34 -3.556 -4.550 8.601 1.00 2.10 C ATOM 456 O ASP A 34 -2.805 -4.802 9.544 1.00 44.15 O ATOM 457 CB ASP A 34 -5.850 -5.013 9.592 1.00 44.33 C ATOM 458 CG ASP A 34 -5.878 -4.730 11.094 1.00 23.10 C ATOM 459 OD1 ASP A 34 -6.533 -3.723 11.475 1.00 22.43 O ATOM 460 OD2 ASP A 34 -5.284 -5.504 11.875 1.00 14.32 O ATOM 0 H ASP A 34 -6.364 -4.172 7.336 1.00 71.23 H new ATOM 0 HA ASP A 34 -4.803 -3.125 9.511 1.00 61.01 H new ATOM 0 HB2 ASP A 34 -6.862 -4.972 9.189 1.00 44.33 H new ATOM 0 HB3 ASP A 34 -5.477 -6.021 9.413 1.00 44.33 H new ATOM 464 N HIS A 35 -3.175 -4.720 7.333 1.00 74.44 N ATOM 465 CA HIS A 35 -1.795 -4.911 6.897 1.00 2.54 C ATOM 466 C HIS A 35 -1.153 -3.577 6.536 1.00 61.31 C ATOM 467 O HIS A 35 -0.050 -3.256 6.993 1.00 24.00 O ATOM 468 CB HIS A 35 -1.721 -5.854 5.680 1.00 42.53 C ATOM 469 CG HIS A 35 -1.278 -7.224 6.088 1.00 24.03 C ATOM 470 ND1 HIS A 35 -1.935 -8.015 6.994 1.00 63.15 N ATOM 471 CD2 HIS A 35 -0.102 -7.837 5.750 1.00 34.02 C ATOM 472 CE1 HIS A 35 -1.148 -9.077 7.218 1.00 30.32 C ATOM 473 NE2 HIS A 35 -0.033 -9.028 6.478 1.00 51.54 N ATOM 0 H HIS A 35 -3.840 -4.728 6.560 1.00 74.44 H new ATOM 0 HA HIS A 35 -1.252 -5.361 7.728 1.00 2.54 H new ATOM 0 HB2 HIS A 35 -2.698 -5.912 5.201 1.00 42.53 H new ATOM 0 HB3 HIS A 35 -1.028 -5.448 4.943 1.00 42.53 H new ATOM 0 HD2 HIS A 35 0.635 -7.469 5.051 1.00 34.02 H new ATOM 0 HE1 HIS A 35 -1.384 -9.873 7.909 1.00 30.32 H new ATOM 0 HE2 HIS A 35 0.716 -9.720 6.451 1.00 51.54 H new ATOM 480 N MET A 36 -1.798 -2.836 5.639 1.00 64.35 N ATOM 481 CA MET A 36 -1.264 -1.654 5.003 1.00 72.32 C ATOM 482 C MET A 36 -1.403 -0.479 5.963 1.00 12.34 C ATOM 483 O MET A 36 -2.330 0.324 5.868 1.00 10.43 O ATOM 484 CB MET A 36 -1.961 -1.467 3.657 1.00 3.41 C ATOM 485 CG MET A 36 -1.250 -0.446 2.769 1.00 45.32 C ATOM 486 SD MET A 36 -1.100 -1.060 1.073 1.00 61.32 S ATOM 487 CE MET A 36 -0.521 0.436 0.258 1.00 21.35 C ATOM 0 H MET A 36 -2.744 -3.059 5.329 1.00 64.35 H new ATOM 0 HA MET A 36 -0.200 -1.741 4.784 1.00 72.32 H new ATOM 0 HB2 MET A 36 -2.008 -2.425 3.139 1.00 3.41 H new ATOM 0 HB3 MET A 36 -2.989 -1.145 3.825 1.00 3.41 H new ATOM 0 HG2 MET A 36 -1.803 0.493 2.773 1.00 45.32 H new ATOM 0 HG3 MET A 36 -0.260 -0.234 3.172 1.00 45.32 H new ATOM 0 HE1 MET A 36 -0.239 0.205 -0.769 1.00 21.35 H new ATOM 0 HE2 MET A 36 -1.317 1.181 0.257 1.00 21.35 H new ATOM 0 HE3 MET A 36 0.344 0.830 0.792 1.00 21.35 H new ATOM 495 N ARG A 37 -0.500 -0.433 6.939 1.00 22.24 N ATOM 496 CA ARG A 37 -0.382 0.631 7.927 1.00 12.14 C ATOM 497 C ARG A 37 1.069 0.892 8.331 1.00 12.45 C ATOM 498 O ARG A 37 1.382 1.981 8.796 1.00 61.20 O ATOM 499 CB ARG A 37 -1.263 0.284 9.132 1.00 44.24 C ATOM 500 CG ARG A 37 -0.910 -1.024 9.873 1.00 53.51 C ATOM 501 CD ARG A 37 -2.166 -1.825 10.231 1.00 12.21 C ATOM 502 NE ARG A 37 -3.124 -1.031 11.015 1.00 13.21 N ATOM 503 CZ ARG A 37 -3.301 -1.051 12.337 1.00 45.51 C ATOM 504 NH1 ARG A 37 -2.652 -1.909 13.117 1.00 72.44 N ATOM 505 NH2 ARG A 37 -4.136 -0.182 12.886 1.00 32.43 N ATOM 0 H ARG A 37 0.197 -1.167 7.067 1.00 22.24 H new ATOM 0 HA ARG A 37 -0.730 1.564 7.485 1.00 12.14 H new ATOM 0 HB2 ARG A 37 -1.211 1.107 9.844 1.00 44.24 H new ATOM 0 HB3 ARG A 37 -2.297 0.219 8.794 1.00 44.24 H new ATOM 0 HG2 ARG A 37 -0.256 -1.632 9.248 1.00 53.51 H new ATOM 0 HG3 ARG A 37 -0.356 -0.790 10.782 1.00 53.51 H new ATOM 0 HD2 ARG A 37 -2.647 -2.173 9.316 1.00 12.21 H new ATOM 0 HD3 ARG A 37 -1.881 -2.711 10.798 1.00 12.21 H new ATOM 0 HE ARG A 37 -3.721 -0.393 10.488 1.00 13.21 H new ATOM 0 HH11 ARG A 37 -1.998 -2.576 12.708 1.00 72.44 H new ATOM 0 HH12 ARG A 37 -2.808 -1.901 14.125 1.00 72.44 H new ATOM 0 HH21 ARG A 37 -4.632 0.489 12.299 1.00 32.43 H new ATOM 0 HH22 ARG A 37 -4.283 -0.184 13.895 1.00 32.43 H new ATOM 516 N GLU A 38 1.968 -0.078 8.131 1.00 2.52 N ATOM 517 CA GLU A 38 3.353 -0.028 8.615 1.00 12.25 C ATOM 518 C GLU A 38 4.192 1.064 7.941 1.00 25.21 C ATOM 519 O GLU A 38 5.288 1.391 8.395 1.00 73.22 O ATOM 520 CB GLU A 38 4.000 -1.407 8.381 1.00 33.25 C ATOM 521 CG GLU A 38 4.869 -1.862 9.565 1.00 74.01 C ATOM 522 CD GLU A 38 6.357 -1.490 9.488 1.00 54.41 C ATOM 523 OE1 GLU A 38 6.990 -1.646 8.423 1.00 30.24 O ATOM 524 OE2 GLU A 38 6.972 -1.141 10.531 1.00 71.23 O ATOM 0 H GLU A 38 1.751 -0.934 7.620 1.00 2.52 H new ATOM 0 HA GLU A 38 3.326 0.221 9.676 1.00 12.25 H new ATOM 0 HB2 GLU A 38 3.218 -2.146 8.204 1.00 33.25 H new ATOM 0 HB3 GLU A 38 4.612 -1.369 7.480 1.00 33.25 H new ATOM 0 HG2 GLU A 38 4.455 -1.436 10.479 1.00 74.01 H new ATOM 0 HG3 GLU A 38 4.790 -2.945 9.654 1.00 74.01 H new ATOM 529 N ALA A 39 3.685 1.614 6.839 1.00 64.22 N ATOM 530 CA ALA A 39 4.317 2.714 6.138 1.00 22.44 C ATOM 531 C ALA A 39 4.018 4.066 6.785 1.00 32.12 C ATOM 532 O ALA A 39 4.791 5.006 6.604 1.00 71.04 O ATOM 533 CB ALA A 39 3.830 2.745 4.691 1.00 2.34 C ATOM 0 H ALA A 39 2.815 1.300 6.409 1.00 64.22 H new ATOM 0 HA ALA A 39 5.393 2.549 6.184 1.00 22.44 H new ATOM 0 HB1 ALA A 39 4.306 3.572 4.165 1.00 2.34 H new ATOM 0 HB2 ALA A 39 4.088 1.807 4.200 1.00 2.34 H new ATOM 0 HB3 ALA A 39 2.748 2.878 4.674 1.00 2.34 H new ATOM 539 N GLY A 40 2.876 4.198 7.459 1.00 52.31 N ATOM 540 CA GLY A 40 2.234 5.485 7.644 1.00 65.32 C ATOM 541 C GLY A 40 0.791 5.455 7.159 1.00 43.11 C ATOM 542 O GLY A 40 0.235 4.386 6.885 1.00 11.41 O ATOM 0 H GLY A 40 2.378 3.417 7.887 1.00 52.31 H new ATOM 0 HA2 GLY A 40 2.260 5.759 8.699 1.00 65.32 H new ATOM 0 HA3 GLY A 40 2.787 6.252 7.101 1.00 65.32 H new ATOM 546 N ASP A 41 0.179 6.634 7.112 1.00 42.52 N ATOM 547 CA ASP A 41 -1.245 6.793 7.373 1.00 22.25 C ATOM 548 C ASP A 41 -2.116 6.491 6.157 1.00 50.12 C ATOM 549 O ASP A 41 -1.948 7.074 5.078 1.00 30.12 O ATOM 550 CB ASP A 41 -1.522 8.198 7.925 1.00 33.41 C ATOM 551 CG ASP A 41 -1.428 8.194 9.444 1.00 62.34 C ATOM 552 OD1 ASP A 41 -2.405 7.704 10.066 1.00 62.42 O ATOM 553 OD2 ASP A 41 -0.374 8.560 9.994 1.00 24.01 O ATOM 0 H ASP A 41 0.658 7.507 6.891 1.00 42.52 H new ATOM 0 HA ASP A 41 -1.521 6.052 8.124 1.00 22.25 H new ATOM 0 HB2 ASP A 41 -0.805 8.907 7.511 1.00 33.41 H new ATOM 0 HB3 ASP A 41 -2.513 8.529 7.616 1.00 33.41 H new ATOM 557 N VAL A 42 -3.106 5.616 6.359 1.00 41.43 N ATOM 558 CA VAL A 42 -4.037 5.152 5.343 1.00 32.12 C ATOM 559 C VAL A 42 -5.450 5.539 5.770 1.00 23.04 C ATOM 560 O VAL A 42 -5.853 5.292 6.909 1.00 21.04 O ATOM 561 CB VAL A 42 -3.880 3.633 5.148 1.00 63.13 C ATOM 562 CG1 VAL A 42 -4.724 3.145 3.967 1.00 62.12 C ATOM 563 CG2 VAL A 42 -2.408 3.275 4.910 1.00 22.12 C ATOM 0 H VAL A 42 -3.282 5.199 7.273 1.00 41.43 H new ATOM 0 HA VAL A 42 -3.829 5.620 4.381 1.00 32.12 H new ATOM 0 HB VAL A 42 -4.228 3.140 6.056 1.00 63.13 H new ATOM 0 HG11 VAL A 42 -4.597 2.069 3.849 1.00 62.12 H new ATOM 0 HG12 VAL A 42 -5.774 3.368 4.154 1.00 62.12 H new ATOM 0 HG13 VAL A 42 -4.402 3.650 3.056 1.00 62.12 H new ATOM 0 HG21 VAL A 42 -2.313 2.198 4.774 1.00 22.12 H new ATOM 0 HG22 VAL A 42 -2.049 3.787 4.017 1.00 22.12 H new ATOM 0 HG23 VAL A 42 -1.814 3.586 5.770 1.00 22.12 H new ATOM 573 N CYS A 43 -6.190 6.155 4.844 1.00 44.53 N ATOM 574 CA CYS A 43 -7.495 6.753 5.104 1.00 34.31 C ATOM 575 C CYS A 43 -8.539 6.295 4.060 1.00 64.41 C ATOM 576 O CYS A 43 -9.634 6.860 3.985 1.00 21.01 O ATOM 577 CB CYS A 43 -7.294 8.281 5.188 1.00 65.10 C ATOM 578 SG CYS A 43 -8.631 9.085 6.107 1.00 41.50 S ATOM 0 H CYS A 43 -5.889 6.252 3.874 1.00 44.53 H new ATOM 0 HA CYS A 43 -7.910 6.416 6.054 1.00 34.31 H new ATOM 0 HB2 CYS A 43 -6.341 8.496 5.670 1.00 65.10 H new ATOM 0 HB3 CYS A 43 -7.243 8.697 4.182 1.00 65.10 H new ATOM 0 HG CYS A 43 -8.417 10.366 6.152 1.00 41.50 H new ATOM 583 N TYR A 44 -8.209 5.279 3.248 1.00 53.52 N ATOM 584 CA TYR A 44 -9.076 4.604 2.284 1.00 13.54 C ATOM 585 C TYR A 44 -8.542 3.177 2.114 1.00 70.03 C ATOM 586 O TYR A 44 -7.326 3.020 1.970 1.00 4.50 O ATOM 587 CB TYR A 44 -8.973 5.336 0.937 1.00 53.41 C ATOM 588 CG TYR A 44 -9.775 4.747 -0.210 1.00 71.43 C ATOM 589 CD1 TYR A 44 -9.339 3.579 -0.867 1.00 33.43 C ATOM 590 CD2 TYR A 44 -10.964 5.365 -0.630 1.00 13.41 C ATOM 591 CE1 TYR A 44 -10.146 2.967 -1.838 1.00 32.22 C ATOM 592 CE2 TYR A 44 -11.803 4.742 -1.563 1.00 34.14 C ATOM 593 CZ TYR A 44 -11.417 3.513 -2.135 1.00 11.10 C ATOM 594 OH TYR A 44 -12.281 2.863 -2.958 1.00 44.34 O ATOM 0 H TYR A 44 -7.268 4.886 3.251 1.00 53.52 H new ATOM 0 HA TYR A 44 -10.113 4.596 2.621 1.00 13.54 H new ATOM 0 HB2 TYR A 44 -9.291 6.368 1.083 1.00 53.41 H new ATOM 0 HB3 TYR A 44 -7.924 5.365 0.642 1.00 53.41 H new ATOM 0 HD1 TYR A 44 -8.378 3.152 -0.622 1.00 33.43 H new ATOM 0 HD2 TYR A 44 -11.234 6.331 -0.229 1.00 13.41 H new ATOM 0 HE1 TYR A 44 -9.799 2.085 -2.355 1.00 32.22 H new ATOM 0 HE2 TYR A 44 -12.740 5.201 -1.842 1.00 34.14 H new ATOM 0 HH TYR A 44 -13.105 3.386 -3.046 1.00 44.34 H new ATOM 603 N ALA A 45 -9.412 2.166 2.023 1.00 72.15 N ATOM 604 CA ALA A 45 -9.065 0.836 1.527 1.00 64.05 C ATOM 605 C ALA A 45 -10.201 0.307 0.647 1.00 64.41 C ATOM 606 O ALA A 45 -11.370 0.604 0.896 1.00 64.31 O ATOM 607 CB ALA A 45 -8.794 -0.105 2.709 1.00 64.32 C ATOM 0 H ALA A 45 -10.391 2.253 2.297 1.00 72.15 H new ATOM 0 HA ALA A 45 -8.159 0.891 0.923 1.00 64.05 H new ATOM 0 HB1 ALA A 45 -8.536 -1.095 2.334 1.00 64.32 H new ATOM 0 HB2 ALA A 45 -7.967 0.285 3.303 1.00 64.32 H new ATOM 0 HB3 ALA A 45 -9.686 -0.174 3.331 1.00 64.32 H new ATOM 613 N ASP A 46 -9.860 -0.488 -0.366 1.00 65.21 N ATOM 614 CA ASP A 46 -10.768 -1.226 -1.253 1.00 2.42 C ATOM 615 C ASP A 46 -9.989 -2.329 -1.963 1.00 5.20 C ATOM 616 O ASP A 46 -8.841 -2.128 -2.353 1.00 73.02 O ATOM 617 CB ASP A 46 -11.329 -0.305 -2.347 1.00 41.35 C ATOM 618 CG ASP A 46 -12.255 -1.057 -3.304 1.00 61.42 C ATOM 619 OD1 ASP A 46 -13.057 -1.880 -2.829 1.00 42.44 O ATOM 620 OD2 ASP A 46 -12.201 -0.829 -4.540 1.00 51.33 O ATOM 0 H ASP A 46 -8.882 -0.646 -0.607 1.00 65.21 H new ATOM 0 HA ASP A 46 -11.578 -1.628 -0.645 1.00 2.42 H new ATOM 0 HB2 ASP A 46 -11.875 0.518 -1.885 1.00 41.35 H new ATOM 0 HB3 ASP A 46 -10.505 0.135 -2.909 1.00 41.35 H new ATOM 624 N VAL A 47 -10.587 -3.496 -2.169 1.00 34.00 N ATOM 625 CA VAL A 47 -10.059 -4.587 -2.938 1.00 61.44 C ATOM 626 C VAL A 47 -11.231 -5.219 -3.683 1.00 10.30 C ATOM 627 O VAL A 47 -12.351 -4.705 -3.673 1.00 23.32 O ATOM 628 CB VAL A 47 -9.346 -5.576 -2.005 1.00 33.10 C ATOM 629 CG1 VAL A 47 -8.262 -4.919 -1.121 1.00 70.42 C ATOM 630 CG2 VAL A 47 -10.311 -6.432 -1.197 1.00 44.45 C ATOM 0 H VAL A 47 -11.505 -3.706 -1.776 1.00 34.00 H new ATOM 0 HA VAL A 47 -9.315 -4.257 -3.663 1.00 61.44 H new ATOM 0 HB VAL A 47 -8.813 -6.256 -2.669 1.00 33.10 H new ATOM 0 HG11 VAL A 47 -7.800 -5.677 -0.488 1.00 70.42 H new ATOM 0 HG12 VAL A 47 -7.502 -4.464 -1.756 1.00 70.42 H new ATOM 0 HG13 VAL A 47 -8.718 -4.152 -0.495 1.00 70.42 H new ATOM 0 HG21 VAL A 47 -9.747 -7.111 -0.557 1.00 44.45 H new ATOM 0 HG22 VAL A 47 -10.939 -5.789 -0.580 1.00 44.45 H new ATOM 0 HG23 VAL A 47 -10.939 -7.010 -1.875 1.00 44.45 H new ATOM 640 N TYR A 48 -10.985 -6.342 -4.331 1.00 22.01 N ATOM 641 CA TYR A 48 -11.999 -7.165 -4.941 1.00 1.44 C ATOM 642 C TYR A 48 -11.484 -8.597 -4.904 1.00 40.42 C ATOM 643 O TYR A 48 -10.268 -8.810 -4.815 1.00 22.12 O ATOM 644 CB TYR A 48 -12.225 -6.634 -6.363 1.00 51.43 C ATOM 645 CG TYR A 48 -10.958 -6.159 -7.062 1.00 34.20 C ATOM 646 CD1 TYR A 48 -9.923 -7.065 -7.362 1.00 55.13 C ATOM 647 CD2 TYR A 48 -10.757 -4.778 -7.269 1.00 43.12 C ATOM 648 CE1 TYR A 48 -8.754 -6.601 -7.985 1.00 71.01 C ATOM 649 CE2 TYR A 48 -9.561 -4.302 -7.832 1.00 23.20 C ATOM 650 CZ TYR A 48 -8.570 -5.219 -8.237 1.00 60.41 C ATOM 651 OH TYR A 48 -7.444 -4.773 -8.862 1.00 61.05 O ATOM 0 H TYR A 48 -10.042 -6.714 -4.448 1.00 22.01 H new ATOM 0 HA TYR A 48 -12.960 -7.140 -4.427 1.00 1.44 H new ATOM 0 HB2 TYR A 48 -12.685 -7.419 -6.963 1.00 51.43 H new ATOM 0 HB3 TYR A 48 -12.935 -5.808 -6.322 1.00 51.43 H new ATOM 0 HD1 TYR A 48 -10.028 -8.111 -7.114 1.00 55.13 H new ATOM 0 HD2 TYR A 48 -11.532 -4.078 -6.991 1.00 43.12 H new ATOM 0 HE1 TYR A 48 -7.987 -7.304 -8.275 1.00 71.01 H new ATOM 0 HE2 TYR A 48 -9.402 -3.241 -7.954 1.00 23.20 H new ATOM 0 HH TYR A 48 -7.485 -3.798 -8.954 1.00 61.05 H new ATOM 660 N ARG A 49 -12.403 -9.562 -4.950 1.00 23.44 N ATOM 661 CA ARG A 49 -12.285 -10.927 -5.467 1.00 52.21 C ATOM 662 C ARG A 49 -10.967 -11.584 -5.090 1.00 2.51 C ATOM 663 O ARG A 49 -10.870 -12.250 -4.071 1.00 41.45 O ATOM 664 CB ARG A 49 -12.706 -11.104 -6.935 1.00 55.23 C ATOM 665 CG ARG A 49 -12.363 -9.958 -7.890 1.00 63.45 C ATOM 666 CD ARG A 49 -11.841 -10.464 -9.235 1.00 22.41 C ATOM 667 NE ARG A 49 -10.372 -10.533 -9.219 1.00 63.22 N ATOM 668 CZ ARG A 49 -9.584 -10.995 -10.189 1.00 3.24 C ATOM 669 NH1 ARG A 49 -10.079 -11.650 -11.236 1.00 63.02 N ATOM 670 NH2 ARG A 49 -8.279 -10.775 -10.083 1.00 62.44 N ATOM 0 H ARG A 49 -13.342 -9.391 -4.591 1.00 23.44 H new ATOM 0 HA ARG A 49 -13.048 -11.500 -4.940 1.00 52.21 H new ATOM 0 HB2 ARG A 49 -12.242 -12.014 -7.315 1.00 55.23 H new ATOM 0 HB3 ARG A 49 -13.784 -11.260 -6.964 1.00 55.23 H new ATOM 0 HG2 ARG A 49 -13.250 -9.346 -8.053 1.00 63.45 H new ATOM 0 HG3 ARG A 49 -11.613 -9.316 -7.429 1.00 63.45 H new ATOM 0 HD2 ARG A 49 -12.256 -11.450 -9.446 1.00 22.41 H new ATOM 0 HD3 ARG A 49 -12.172 -9.801 -10.034 1.00 22.41 H new ATOM 0 HE ARG A 49 -9.908 -10.191 -8.377 1.00 63.22 H new ATOM 0 HH11 ARG A 49 -11.084 -11.809 -11.310 1.00 63.02 H new ATOM 0 HH12 ARG A 49 -9.454 -11.993 -11.965 1.00 63.02 H new ATOM 0 HH21 ARG A 49 -7.911 -10.267 -9.278 1.00 62.44 H new ATOM 0 HH22 ARG A 49 -7.644 -11.114 -10.806 1.00 62.44 H new ATOM 681 N ASP A 50 -9.944 -11.334 -5.911 1.00 2.21 N ATOM 682 CA ASP A 50 -8.580 -11.671 -5.618 1.00 73.05 C ATOM 683 C ASP A 50 -7.588 -10.854 -6.433 1.00 42.52 C ATOM 684 O ASP A 50 -7.945 -10.126 -7.370 1.00 32.04 O ATOM 685 CB ASP A 50 -8.344 -13.164 -5.893 1.00 43.14 C ATOM 686 CG ASP A 50 -8.028 -13.456 -7.360 1.00 41.11 C ATOM 687 OD1 ASP A 50 -8.910 -13.287 -8.223 1.00 34.02 O ATOM 688 OD2 ASP A 50 -6.885 -13.877 -7.684 1.00 51.53 O ATOM 0 H ASP A 50 -10.062 -10.880 -6.817 1.00 2.21 H new ATOM 0 HA ASP A 50 -8.414 -11.442 -4.565 1.00 73.05 H new ATOM 0 HB2 ASP A 50 -7.521 -13.517 -5.272 1.00 43.14 H new ATOM 0 HB3 ASP A 50 -9.230 -13.727 -5.598 1.00 43.14 H new ATOM 692 N GLY A 51 -6.314 -11.067 -6.102 1.00 4.42 N ATOM 693 CA GLY A 51 -5.168 -10.787 -6.937 1.00 12.51 C ATOM 694 C GLY A 51 -4.633 -9.375 -6.784 1.00 22.01 C ATOM 695 O GLY A 51 -3.410 -9.227 -6.734 1.00 35.11 O ATOM 0 H GLY A 51 -6.051 -11.459 -5.198 1.00 4.42 H new ATOM 0 HA2 GLY A 51 -4.374 -11.495 -6.699 1.00 12.51 H new ATOM 0 HA3 GLY A 51 -5.440 -10.952 -7.980 1.00 12.51 H new ATOM 699 N THR A 52 -5.488 -8.358 -6.690 1.00 72.41 N ATOM 700 CA THR A 52 -5.067 -6.959 -6.588 1.00 22.32 C ATOM 701 C THR A 52 -6.034 -6.176 -5.686 1.00 42.44 C ATOM 702 O THR A 52 -7.084 -6.681 -5.293 1.00 0.51 O ATOM 703 CB THR A 52 -4.879 -6.320 -7.991 1.00 20.34 C ATOM 704 OG1 THR A 52 -5.724 -6.896 -8.959 1.00 20.04 O ATOM 705 CG2 THR A 52 -3.487 -6.481 -8.589 1.00 41.25 C ATOM 0 H THR A 52 -6.501 -8.481 -6.682 1.00 72.41 H new ATOM 0 HA THR A 52 -4.087 -6.917 -6.113 1.00 22.32 H new ATOM 0 HB THR A 52 -5.097 -5.271 -7.791 1.00 20.34 H new ATOM 0 HG1 THR A 52 -6.523 -6.339 -9.069 1.00 20.04 H new ATOM 0 HG21 THR A 52 -3.454 -6.003 -9.568 1.00 41.25 H new ATOM 0 HG22 THR A 52 -2.753 -6.015 -7.932 1.00 41.25 H new ATOM 0 HG23 THR A 52 -3.257 -7.541 -8.695 1.00 41.25 H new ATOM 713 N GLY A 53 -5.665 -4.947 -5.329 1.00 11.33 N ATOM 714 CA GLY A 53 -6.407 -4.065 -4.444 1.00 44.33 C ATOM 715 C GLY A 53 -5.944 -2.626 -4.655 1.00 43.22 C ATOM 716 O GLY A 53 -4.934 -2.403 -5.328 1.00 64.13 O ATOM 0 H GLY A 53 -4.800 -4.524 -5.667 1.00 11.33 H new ATOM 0 HA2 GLY A 53 -7.476 -4.147 -4.643 1.00 44.33 H new ATOM 0 HA3 GLY A 53 -6.252 -4.360 -3.406 1.00 44.33 H new ATOM 720 N VAL A 54 -6.665 -1.644 -4.119 1.00 5.40 N ATOM 721 CA VAL A 54 -6.484 -0.237 -4.443 1.00 10.54 C ATOM 722 C VAL A 54 -6.704 0.627 -3.199 1.00 5.51 C ATOM 723 O VAL A 54 -7.774 0.604 -2.597 1.00 25.02 O ATOM 724 CB VAL A 54 -7.344 0.111 -5.679 1.00 34.31 C ATOM 725 CG1 VAL A 54 -8.785 -0.417 -5.631 1.00 71.45 C ATOM 726 CG2 VAL A 54 -7.364 1.622 -5.947 1.00 73.15 C ATOM 0 H VAL A 54 -7.404 -1.810 -3.436 1.00 5.40 H new ATOM 0 HA VAL A 54 -5.458 -0.016 -4.736 1.00 10.54 H new ATOM 0 HB VAL A 54 -6.850 -0.409 -6.500 1.00 34.31 H new ATOM 0 HG11 VAL A 54 -9.310 -0.124 -6.540 1.00 71.45 H new ATOM 0 HG12 VAL A 54 -8.772 -1.504 -5.554 1.00 71.45 H new ATOM 0 HG13 VAL A 54 -9.297 0.002 -4.765 1.00 71.45 H new ATOM 0 HG21 VAL A 54 -7.978 1.828 -6.823 1.00 73.15 H new ATOM 0 HG22 VAL A 54 -7.780 2.139 -5.082 1.00 73.15 H new ATOM 0 HG23 VAL A 54 -6.348 1.973 -6.126 1.00 73.15 H new ATOM 736 N VAL A 55 -5.678 1.380 -2.795 1.00 22.10 N ATOM 737 CA VAL A 55 -5.632 2.025 -1.476 1.00 13.13 C ATOM 738 C VAL A 55 -5.697 3.548 -1.672 1.00 63.44 C ATOM 739 O VAL A 55 -5.718 4.000 -2.816 1.00 53.51 O ATOM 740 CB VAL A 55 -4.364 1.552 -0.723 1.00 24.03 C ATOM 741 CG1 VAL A 55 -4.555 1.655 0.794 1.00 22.41 C ATOM 742 CG2 VAL A 55 -3.993 0.097 -1.041 1.00 54.14 C ATOM 0 H VAL A 55 -4.856 1.561 -3.371 1.00 22.10 H new ATOM 0 HA VAL A 55 -6.485 1.743 -0.859 1.00 13.13 H new ATOM 0 HB VAL A 55 -3.563 2.209 -1.062 1.00 24.03 H new ATOM 0 HG11 VAL A 55 -3.650 1.317 1.298 1.00 22.41 H new ATOM 0 HG12 VAL A 55 -4.756 2.691 1.066 1.00 22.41 H new ATOM 0 HG13 VAL A 55 -5.395 1.030 1.098 1.00 22.41 H new ATOM 0 HG21 VAL A 55 -3.097 -0.180 -0.485 1.00 54.14 H new ATOM 0 HG22 VAL A 55 -4.815 -0.559 -0.754 1.00 54.14 H new ATOM 0 HG23 VAL A 55 -3.803 -0.005 -2.110 1.00 54.14 H new ATOM 752 N GLU A 56 -5.787 4.365 -0.621 1.00 25.23 N ATOM 753 CA GLU A 56 -5.514 5.798 -0.738 1.00 54.20 C ATOM 754 C GLU A 56 -4.951 6.305 0.599 1.00 63.04 C ATOM 755 O GLU A 56 -5.536 6.076 1.665 1.00 32.05 O ATOM 756 CB GLU A 56 -6.747 6.594 -1.202 1.00 73.33 C ATOM 757 CG GLU A 56 -6.421 7.634 -2.276 1.00 31.22 C ATOM 758 CD GLU A 56 -7.298 8.872 -2.159 1.00 14.54 C ATOM 759 OE1 GLU A 56 -8.543 8.724 -2.073 1.00 73.34 O ATOM 760 OE2 GLU A 56 -6.730 9.983 -2.125 1.00 3.52 O ATOM 0 H GLU A 56 -6.046 4.060 0.317 1.00 25.23 H new ATOM 0 HA GLU A 56 -4.768 5.957 -1.517 1.00 54.20 H new ATOM 0 HB2 GLU A 56 -7.494 5.902 -1.590 1.00 73.33 H new ATOM 0 HB3 GLU A 56 -7.193 7.095 -0.343 1.00 73.33 H new ATOM 0 HG2 GLU A 56 -5.373 7.923 -2.194 1.00 31.22 H new ATOM 0 HG3 GLU A 56 -6.552 7.189 -3.262 1.00 31.22 H new ATOM 765 N PHE A 57 -3.788 6.952 0.549 1.00 11.11 N ATOM 766 CA PHE A 57 -3.021 7.437 1.691 1.00 11.43 C ATOM 767 C PHE A 57 -3.289 8.927 1.868 1.00 22.45 C ATOM 768 O PHE A 57 -4.005 9.546 1.077 1.00 65.30 O ATOM 769 CB PHE A 57 -1.521 7.174 1.487 1.00 62.03 C ATOM 770 CG PHE A 57 -1.027 5.776 1.802 1.00 22.34 C ATOM 771 CD1 PHE A 57 -1.773 4.612 1.533 1.00 51.54 C ATOM 772 CD2 PHE A 57 0.233 5.658 2.399 1.00 4.33 C ATOM 773 CE1 PHE A 57 -1.230 3.354 1.835 1.00 41.31 C ATOM 774 CE2 PHE A 57 0.784 4.403 2.687 1.00 63.02 C ATOM 775 CZ PHE A 57 0.055 3.242 2.394 1.00 42.31 C ATOM 0 H PHE A 57 -3.332 7.163 -0.339 1.00 11.11 H new ATOM 0 HA PHE A 57 -3.330 6.904 2.590 1.00 11.43 H new ATOM 0 HB2 PHE A 57 -1.274 7.396 0.449 1.00 62.03 H new ATOM 0 HB3 PHE A 57 -0.965 7.879 2.105 1.00 62.03 H new ATOM 0 HD1 PHE A 57 -2.758 4.687 1.096 1.00 51.54 H new ATOM 0 HD2 PHE A 57 0.791 6.550 2.642 1.00 4.33 H new ATOM 0 HE1 PHE A 57 -1.805 2.462 1.636 1.00 41.31 H new ATOM 0 HE2 PHE A 57 1.765 4.330 3.132 1.00 63.02 H new ATOM 0 HZ PHE A 57 0.477 2.269 2.596 1.00 42.31 H new ATOM 784 N VAL A 58 -2.703 9.519 2.903 1.00 5.41 N ATOM 785 CA VAL A 58 -2.807 10.952 3.125 1.00 43.54 C ATOM 786 C VAL A 58 -1.983 11.709 2.083 1.00 43.14 C ATOM 787 O VAL A 58 -2.550 12.483 1.308 1.00 22.05 O ATOM 788 CB VAL A 58 -2.380 11.288 4.567 1.00 73.34 C ATOM 789 CG1 VAL A 58 -2.421 12.803 4.794 1.00 10.45 C ATOM 790 CG2 VAL A 58 -3.275 10.583 5.599 1.00 14.15 C ATOM 0 H VAL A 58 -2.150 9.024 3.603 1.00 5.41 H new ATOM 0 HA VAL A 58 -3.843 11.270 3.006 1.00 43.54 H new ATOM 0 HB VAL A 58 -1.360 10.929 4.701 1.00 73.34 H new ATOM 0 HG11 VAL A 58 -2.117 13.026 5.817 1.00 10.45 H new ATOM 0 HG12 VAL A 58 -1.741 13.294 4.098 1.00 10.45 H new ATOM 0 HG13 VAL A 58 -3.435 13.168 4.629 1.00 10.45 H new ATOM 0 HG21 VAL A 58 -2.945 10.843 6.605 1.00 14.15 H new ATOM 0 HG22 VAL A 58 -4.308 10.902 5.463 1.00 14.15 H new ATOM 0 HG23 VAL A 58 -3.207 9.504 5.462 1.00 14.15 H new ATOM 800 N ARG A 59 -0.653 11.551 2.086 1.00 21.01 N ATOM 801 CA ARG A 59 0.231 12.399 1.291 1.00 54.10 C ATOM 802 C ARG A 59 1.261 11.582 0.539 1.00 65.13 C ATOM 803 O ARG A 59 1.448 10.390 0.797 1.00 51.44 O ATOM 804 CB ARG A 59 0.867 13.489 2.187 1.00 33.05 C ATOM 805 CG ARG A 59 0.456 14.884 1.699 1.00 12.52 C ATOM 806 CD ARG A 59 0.809 16.010 2.680 1.00 64.34 C ATOM 807 NE ARG A 59 -0.120 17.145 2.540 1.00 23.03 N ATOM 808 CZ ARG A 59 -0.093 18.125 1.629 1.00 62.22 C ATOM 809 NH1 ARG A 59 0.861 18.189 0.715 1.00 44.20 N ATOM 810 NH2 ARG A 59 -1.020 19.070 1.614 1.00 63.24 N ATOM 0 H ARG A 59 -0.169 10.840 2.634 1.00 21.01 H new ATOM 0 HA ARG A 59 -0.360 12.905 0.528 1.00 54.10 H new ATOM 0 HB2 ARG A 59 0.551 13.350 3.221 1.00 33.05 H new ATOM 0 HB3 ARG A 59 1.953 13.395 2.170 1.00 33.05 H new ATOM 0 HG2 ARG A 59 0.941 15.082 0.743 1.00 12.52 H new ATOM 0 HG3 ARG A 59 -0.619 14.894 1.520 1.00 12.52 H new ATOM 0 HD2 ARG A 59 0.774 15.631 3.701 1.00 64.34 H new ATOM 0 HD3 ARG A 59 1.830 16.347 2.500 1.00 64.34 H new ATOM 0 HE ARG A 59 -0.877 17.189 3.222 1.00 23.03 H new ATOM 0 HH11 ARG A 59 1.596 17.482 0.695 1.00 44.20 H new ATOM 0 HH12 ARG A 59 0.861 18.945 0.030 1.00 44.20 H new ATOM 0 HH21 ARG A 59 -1.771 19.059 2.304 1.00 63.24 H new ATOM 0 HH22 ARG A 59 -0.983 19.809 0.912 1.00 63.24 H new ATOM 821 N LYS A 60 1.939 12.267 -0.386 1.00 11.11 N ATOM 822 CA LYS A 60 3.025 11.707 -1.175 1.00 65.23 C ATOM 823 C LYS A 60 4.094 11.105 -0.270 1.00 34.42 C ATOM 824 O LYS A 60 4.683 10.109 -0.668 1.00 71.22 O ATOM 825 CB LYS A 60 3.569 12.804 -2.113 1.00 70.04 C ATOM 826 CG LYS A 60 4.889 12.429 -2.807 1.00 42.53 C ATOM 827 CD LYS A 60 4.974 12.836 -4.280 1.00 44.43 C ATOM 828 CE LYS A 60 4.293 11.767 -5.145 1.00 65.44 C ATOM 829 NZ LYS A 60 4.472 12.007 -6.591 1.00 10.34 N ATOM 0 H LYS A 60 1.740 13.243 -0.607 1.00 11.11 H new ATOM 0 HA LYS A 60 2.665 10.885 -1.794 1.00 65.23 H new ATOM 0 HB2 LYS A 60 2.819 13.023 -2.873 1.00 70.04 H new ATOM 0 HB3 LYS A 60 3.718 13.719 -1.539 1.00 70.04 H new ATOM 0 HG2 LYS A 60 5.713 12.895 -2.267 1.00 42.53 H new ATOM 0 HG3 LYS A 60 5.029 11.351 -2.733 1.00 42.53 H new ATOM 0 HD2 LYS A 60 4.492 13.802 -4.430 1.00 44.43 H new ATOM 0 HD3 LYS A 60 6.016 12.950 -4.577 1.00 44.43 H new ATOM 0 HE2 LYS A 60 4.697 10.787 -4.890 1.00 65.44 H new ATOM 0 HE3 LYS A 60 3.228 11.742 -4.914 1.00 65.44 H new ATOM 0 HZ1 LYS A 60 3.554 12.240 -7.020 1.00 10.34 H new ATOM 0 HZ2 LYS A 60 5.131 12.799 -6.732 1.00 10.34 H new ATOM 0 HZ3 LYS A 60 4.857 11.151 -7.040 1.00 10.34 H new ATOM 839 N GLU A 61 4.330 11.675 0.909 1.00 44.44 N ATOM 840 CA GLU A 61 5.341 11.206 1.847 1.00 12.35 C ATOM 841 C GLU A 61 5.135 9.727 2.149 1.00 5.12 C ATOM 842 O GLU A 61 5.970 8.896 1.794 1.00 1.13 O ATOM 843 CB GLU A 61 5.289 12.052 3.133 1.00 4.51 C ATOM 844 CG GLU A 61 5.375 13.556 2.876 1.00 33.14 C ATOM 845 CD GLU A 61 6.511 13.929 1.922 1.00 65.11 C ATOM 846 OE1 GLU A 61 7.635 13.425 2.114 1.00 51.42 O ATOM 847 OE2 GLU A 61 6.232 14.688 0.957 1.00 33.14 O ATOM 0 H GLU A 61 3.814 12.489 1.243 1.00 44.44 H new ATOM 0 HA GLU A 61 6.329 11.320 1.401 1.00 12.35 H new ATOM 0 HB2 GLU A 61 4.363 11.834 3.665 1.00 4.51 H new ATOM 0 HB3 GLU A 61 6.109 11.756 3.787 1.00 4.51 H new ATOM 0 HG2 GLU A 61 4.429 13.904 2.461 1.00 33.14 H new ATOM 0 HG3 GLU A 61 5.517 14.075 3.824 1.00 33.14 H new ATOM 852 N ASP A 62 4.001 9.409 2.767 1.00 25.05 N ATOM 853 CA ASP A 62 3.656 8.089 3.281 1.00 73.12 C ATOM 854 C ASP A 62 3.443 7.133 2.116 1.00 63.32 C ATOM 855 O ASP A 62 3.915 5.999 2.140 1.00 50.41 O ATOM 856 CB ASP A 62 2.387 8.209 4.139 1.00 50.40 C ATOM 857 CG ASP A 62 2.664 9.070 5.367 1.00 3.44 C ATOM 858 OD1 ASP A 62 2.717 10.308 5.192 1.00 2.35 O ATOM 859 OD2 ASP A 62 2.945 8.548 6.468 1.00 33.43 O ATOM 0 H ASP A 62 3.265 10.096 2.930 1.00 25.05 H new ATOM 0 HA ASP A 62 4.463 7.696 3.900 1.00 73.12 H new ATOM 0 HB2 ASP A 62 1.581 8.649 3.551 1.00 50.40 H new ATOM 0 HB3 ASP A 62 2.052 7.219 4.448 1.00 50.40 H new ATOM 863 N MET A 63 2.773 7.611 1.063 1.00 53.53 N ATOM 864 CA MET A 63 2.579 6.893 -0.189 1.00 23.44 C ATOM 865 C MET A 63 3.918 6.415 -0.768 1.00 73.33 C ATOM 866 O MET A 63 4.057 5.233 -1.090 1.00 64.41 O ATOM 867 CB MET A 63 1.789 7.815 -1.129 1.00 21.11 C ATOM 868 CG MET A 63 1.446 7.148 -2.454 1.00 11.22 C ATOM 869 SD MET A 63 2.755 7.170 -3.700 1.00 61.21 S ATOM 870 CE MET A 63 2.533 8.848 -4.326 1.00 11.14 C ATOM 0 H MET A 63 2.341 8.535 1.064 1.00 53.53 H new ATOM 0 HA MET A 63 2.005 5.979 -0.038 1.00 23.44 H new ATOM 0 HB2 MET A 63 0.869 8.128 -0.636 1.00 21.11 H new ATOM 0 HB3 MET A 63 2.371 8.717 -1.321 1.00 21.11 H new ATOM 0 HG2 MET A 63 1.172 6.111 -2.258 1.00 11.22 H new ATOM 0 HG3 MET A 63 0.565 7.637 -2.869 1.00 11.22 H new ATOM 0 HE1 MET A 63 3.202 9.013 -5.170 1.00 11.14 H new ATOM 0 HE2 MET A 63 1.501 8.982 -4.649 1.00 11.14 H new ATOM 0 HE3 MET A 63 2.762 9.564 -3.537 1.00 11.14 H new ATOM 878 N THR A 64 4.903 7.310 -0.883 1.00 23.25 N ATOM 879 CA THR A 64 6.243 6.967 -1.350 1.00 23.35 C ATOM 880 C THR A 64 6.944 6.048 -0.347 1.00 14.31 C ATOM 881 O THR A 64 7.550 5.057 -0.752 1.00 54.53 O ATOM 882 CB THR A 64 7.071 8.239 -1.592 1.00 53.32 C ATOM 883 OG1 THR A 64 6.386 9.130 -2.439 1.00 4.32 O ATOM 884 CG2 THR A 64 8.428 7.951 -2.242 1.00 25.04 C ATOM 0 H THR A 64 4.790 8.297 -0.653 1.00 23.25 H new ATOM 0 HA THR A 64 6.152 6.433 -2.296 1.00 23.35 H new ATOM 0 HB THR A 64 7.230 8.674 -0.605 1.00 53.32 H new ATOM 0 HG1 THR A 64 5.621 9.513 -1.961 1.00 4.32 H new ATOM 0 HG21 THR A 64 8.967 8.887 -2.388 1.00 25.04 H new ATOM 0 HG22 THR A 64 9.009 7.294 -1.595 1.00 25.04 H new ATOM 0 HG23 THR A 64 8.274 7.467 -3.206 1.00 25.04 H new ATOM 892 N TYR A 65 6.885 6.351 0.957 1.00 30.32 N ATOM 893 CA TYR A 65 7.552 5.557 1.987 1.00 54.40 C ATOM 894 C TYR A 65 7.084 4.106 1.917 1.00 25.31 C ATOM 895 O TYR A 65 7.904 3.202 2.032 1.00 1.51 O ATOM 896 CB TYR A 65 7.334 6.162 3.378 1.00 32.35 C ATOM 897 CG TYR A 65 8.008 5.396 4.508 1.00 44.32 C ATOM 898 CD1 TYR A 65 7.338 4.314 5.103 1.00 74.42 C ATOM 899 CD2 TYR A 65 9.277 5.764 5.000 1.00 11.42 C ATOM 900 CE1 TYR A 65 7.862 3.670 6.232 1.00 24.31 C ATOM 901 CE2 TYR A 65 9.830 5.102 6.115 1.00 50.22 C ATOM 902 CZ TYR A 65 9.099 4.072 6.753 1.00 4.51 C ATOM 903 OH TYR A 65 9.553 3.438 7.864 1.00 41.50 O ATOM 0 H TYR A 65 6.373 7.154 1.323 1.00 30.32 H new ATOM 0 HA TYR A 65 8.626 5.572 1.801 1.00 54.40 H new ATOM 0 HB2 TYR A 65 7.705 7.187 3.378 1.00 32.35 H new ATOM 0 HB3 TYR A 65 6.263 6.211 3.576 1.00 32.35 H new ATOM 0 HD1 TYR A 65 6.403 3.973 4.683 1.00 74.42 H new ATOM 0 HD2 TYR A 65 9.829 6.558 4.520 1.00 11.42 H new ATOM 0 HE1 TYR A 65 7.314 2.866 6.699 1.00 24.31 H new ATOM 0 HE2 TYR A 65 10.807 5.380 6.481 1.00 50.22 H new ATOM 0 HH TYR A 65 10.422 3.811 8.121 1.00 41.50 H new ATOM 912 N ALA A 66 5.796 3.871 1.652 1.00 21.34 N ATOM 913 CA ALA A 66 5.251 2.538 1.466 1.00 63.30 C ATOM 914 C ALA A 66 5.972 1.771 0.347 1.00 50.10 C ATOM 915 O ALA A 66 6.289 0.599 0.545 1.00 52.41 O ATOM 916 CB ALA A 66 3.741 2.612 1.222 1.00 32.11 C ATOM 0 H ALA A 66 5.102 4.613 1.561 1.00 21.34 H new ATOM 0 HA ALA A 66 5.422 1.974 2.383 1.00 63.30 H new ATOM 0 HB1 ALA A 66 3.345 1.606 1.084 1.00 32.11 H new ATOM 0 HB2 ALA A 66 3.256 3.078 2.080 1.00 32.11 H new ATOM 0 HB3 ALA A 66 3.545 3.204 0.328 1.00 32.11 H new ATOM 922 N VAL A 67 6.331 2.403 -0.776 1.00 4.41 N ATOM 923 CA VAL A 67 7.029 1.708 -1.858 1.00 61.43 C ATOM 924 C VAL A 67 8.414 1.259 -1.372 1.00 43.54 C ATOM 925 O VAL A 67 8.939 0.247 -1.847 1.00 21.05 O ATOM 926 CB VAL A 67 7.111 2.611 -3.114 1.00 1.45 C ATOM 927 CG1 VAL A 67 7.741 1.889 -4.309 1.00 43.14 C ATOM 928 CG2 VAL A 67 5.729 3.106 -3.570 1.00 53.20 C ATOM 0 H VAL A 67 6.150 3.390 -0.957 1.00 4.41 H new ATOM 0 HA VAL A 67 6.472 0.816 -2.144 1.00 61.43 H new ATOM 0 HB VAL A 67 7.732 3.453 -2.808 1.00 1.45 H new ATOM 0 HG11 VAL A 67 7.776 2.564 -5.164 1.00 43.14 H new ATOM 0 HG12 VAL A 67 8.753 1.575 -4.052 1.00 43.14 H new ATOM 0 HG13 VAL A 67 7.143 1.013 -4.562 1.00 43.14 H new ATOM 0 HG21 VAL A 67 5.841 3.735 -4.453 1.00 53.20 H new ATOM 0 HG22 VAL A 67 5.097 2.251 -3.811 1.00 53.20 H new ATOM 0 HG23 VAL A 67 5.267 3.684 -2.770 1.00 53.20 H new ATOM 938 N ARG A 68 8.979 1.965 -0.379 1.00 35.02 N ATOM 939 CA ARG A 68 10.310 1.712 0.151 1.00 20.12 C ATOM 940 C ARG A 68 10.336 1.033 1.524 1.00 43.14 C ATOM 941 O ARG A 68 11.423 0.875 2.077 1.00 44.34 O ATOM 942 CB ARG A 68 11.204 2.949 0.021 1.00 63.40 C ATOM 943 CG ARG A 68 10.802 4.205 0.797 1.00 22.01 C ATOM 944 CD ARG A 68 11.839 5.319 0.530 1.00 61.02 C ATOM 945 NE ARG A 68 11.544 6.628 1.147 1.00 43.42 N ATOM 946 CZ ARG A 68 12.205 7.774 0.885 1.00 63.42 C ATOM 947 NH1 ARG A 68 13.175 7.841 -0.023 1.00 51.30 N ATOM 948 NH2 ARG A 68 11.892 8.873 1.549 1.00 14.42 N ATOM 0 H ARG A 68 8.505 2.742 0.081 1.00 35.02 H new ATOM 0 HA ARG A 68 10.757 0.947 -0.484 1.00 20.12 H new ATOM 0 HB2 ARG A 68 12.210 2.670 0.334 1.00 63.40 H new ATOM 0 HB3 ARG A 68 11.261 3.212 -1.035 1.00 63.40 H new ATOM 0 HG2 ARG A 68 9.809 4.534 0.491 1.00 22.01 H new ATOM 0 HG3 ARG A 68 10.750 3.987 1.864 1.00 22.01 H new ATOM 0 HD2 ARG A 68 12.811 4.979 0.889 1.00 61.02 H new ATOM 0 HD3 ARG A 68 11.928 5.457 -0.548 1.00 61.02 H new ATOM 0 HE ARG A 68 10.782 6.668 1.823 1.00 43.42 H new ATOM 0 HH11 ARG A 68 13.441 7.008 -0.548 1.00 51.30 H new ATOM 0 HH12 ARG A 68 13.653 8.726 -0.194 1.00 51.30 H new ATOM 0 HH21 ARG A 68 11.155 8.851 2.254 1.00 14.42 H new ATOM 0 HH22 ARG A 68 12.387 9.744 1.357 1.00 14.42 H new ATOM 959 N LYS A 69 9.193 0.643 2.097 1.00 24.32 N ATOM 960 CA LYS A 69 9.153 0.004 3.422 1.00 23.25 C ATOM 961 C LYS A 69 8.019 -1.011 3.602 1.00 2.53 C ATOM 962 O LYS A 69 7.989 -1.722 4.605 1.00 55.31 O ATOM 963 CB LYS A 69 9.088 1.106 4.502 1.00 3.52 C ATOM 964 CG LYS A 69 10.001 0.823 5.714 1.00 72.32 C ATOM 965 CD LYS A 69 9.325 -0.015 6.809 1.00 10.53 C ATOM 966 CE LYS A 69 10.011 0.160 8.166 1.00 51.40 C ATOM 967 NZ LYS A 69 9.497 -0.794 9.169 1.00 5.42 N ATOM 0 H LYS A 69 8.277 0.758 1.663 1.00 24.32 H new ATOM 0 HA LYS A 69 10.066 -0.583 3.523 1.00 23.25 H new ATOM 0 HB2 LYS A 69 9.371 2.060 4.057 1.00 3.52 H new ATOM 0 HB3 LYS A 69 8.059 1.208 4.846 1.00 3.52 H new ATOM 0 HG2 LYS A 69 10.896 0.304 5.371 1.00 72.32 H new ATOM 0 HG3 LYS A 69 10.327 1.771 6.142 1.00 72.32 H new ATOM 0 HD2 LYS A 69 8.277 0.273 6.892 1.00 10.53 H new ATOM 0 HD3 LYS A 69 9.345 -1.067 6.525 1.00 10.53 H new ATOM 0 HE2 LYS A 69 11.086 0.021 8.050 1.00 51.40 H new ATOM 0 HE3 LYS A 69 9.858 1.179 8.522 1.00 51.40 H new ATOM 0 HZ1 LYS A 69 9.148 -0.272 9.998 1.00 5.42 H new ATOM 0 HZ2 LYS A 69 8.719 -1.347 8.755 1.00 5.42 H new ATOM 0 HZ3 LYS A 69 10.261 -1.436 9.461 1.00 5.42 H new ATOM 977 N LEU A 70 7.068 -1.102 2.677 1.00 75.20 N ATOM 978 CA LEU A 70 5.806 -1.828 2.849 1.00 73.32 C ATOM 979 C LEU A 70 5.565 -2.752 1.645 1.00 12.14 C ATOM 980 O LEU A 70 4.489 -3.319 1.482 1.00 51.24 O ATOM 981 CB LEU A 70 4.733 -0.756 3.133 1.00 21.45 C ATOM 982 CG LEU A 70 3.247 -1.110 3.281 1.00 43.11 C ATOM 983 CD1 LEU A 70 2.529 -1.151 1.919 1.00 74.13 C ATOM 984 CD2 LEU A 70 3.008 -2.337 4.166 1.00 45.54 C ATOM 0 H LEU A 70 7.153 -0.662 1.761 1.00 75.20 H new ATOM 0 HA LEU A 70 5.796 -2.520 3.691 1.00 73.32 H new ATOM 0 HB2 LEU A 70 5.029 -0.252 4.053 1.00 21.45 H new ATOM 0 HB3 LEU A 70 4.802 -0.022 2.330 1.00 21.45 H new ATOM 0 HG LEU A 70 2.775 -0.296 3.831 1.00 43.11 H new ATOM 0 HD11 LEU A 70 1.480 -1.405 2.068 1.00 74.13 H new ATOM 0 HD12 LEU A 70 2.601 -0.175 1.440 1.00 74.13 H new ATOM 0 HD13 LEU A 70 2.997 -1.902 1.283 1.00 74.13 H new ATOM 0 HD21 LEU A 70 1.938 -2.536 4.231 1.00 45.54 H new ATOM 0 HD22 LEU A 70 3.512 -3.201 3.733 1.00 45.54 H new ATOM 0 HD23 LEU A 70 3.404 -2.148 5.164 1.00 45.54 H new ATOM 995 N ASP A 71 6.573 -2.951 0.798 1.00 13.52 N ATOM 996 CA ASP A 71 6.468 -3.766 -0.403 1.00 41.40 C ATOM 997 C ASP A 71 6.964 -5.197 -0.219 1.00 34.03 C ATOM 998 O ASP A 71 7.754 -5.494 0.678 1.00 52.22 O ATOM 999 CB ASP A 71 7.195 -3.062 -1.554 1.00 12.15 C ATOM 1000 CG ASP A 71 8.498 -3.716 -2.019 1.00 20.14 C ATOM 1001 OD1 ASP A 71 9.495 -3.765 -1.268 1.00 52.13 O ATOM 1002 OD2 ASP A 71 8.542 -4.117 -3.201 1.00 74.30 O ATOM 0 H ASP A 71 7.498 -2.543 0.932 1.00 13.52 H new ATOM 0 HA ASP A 71 5.409 -3.865 -0.640 1.00 41.40 H new ATOM 0 HB2 ASP A 71 6.516 -3.003 -2.405 1.00 12.15 H new ATOM 0 HB3 ASP A 71 7.413 -2.039 -1.249 1.00 12.15 H new ATOM 1006 N ASN A 72 6.516 -6.076 -1.123 1.00 52.52 N ATOM 1007 CA ASN A 72 6.899 -7.485 -1.211 1.00 75.03 C ATOM 1008 C ASN A 72 6.550 -8.301 0.053 1.00 53.25 C ATOM 1009 O ASN A 72 7.082 -9.398 0.229 1.00 44.31 O ATOM 1010 CB ASN A 72 8.367 -7.583 -1.662 1.00 64.03 C ATOM 1011 CG ASN A 72 8.702 -8.839 -2.456 1.00 72.41 C ATOM 1012 OD1 ASN A 72 7.844 -9.604 -2.899 1.00 55.22 O ATOM 1013 ND2 ASN A 72 9.972 -9.077 -2.719 1.00 14.14 N ATOM 0 H ASN A 72 5.846 -5.810 -1.845 1.00 52.52 H new ATOM 0 HA ASN A 72 6.291 -7.969 -1.975 1.00 75.03 H new ATOM 0 HB2 ASN A 72 8.606 -6.710 -2.269 1.00 64.03 H new ATOM 0 HB3 ASN A 72 9.008 -7.544 -0.781 1.00 64.03 H new ATOM 0 HD21 ASN A 72 10.233 -9.886 -3.283 1.00 14.14 H new ATOM 0 HD22 ASN A 72 10.693 -8.452 -2.359 1.00 14.14 H new ATOM 1019 N THR A 73 5.704 -7.770 0.949 1.00 1.51 N ATOM 1020 CA THR A 73 5.421 -8.292 2.291 1.00 53.14 C ATOM 1021 C THR A 73 4.493 -9.510 2.257 1.00 33.14 C ATOM 1022 O THR A 73 3.934 -9.838 1.212 1.00 0.13 O ATOM 1023 CB THR A 73 4.789 -7.185 3.167 1.00 1.14 C ATOM 1024 OG1 THR A 73 3.484 -6.831 2.735 1.00 20.34 O ATOM 1025 CG2 THR A 73 5.620 -5.899 3.186 1.00 1.20 C ATOM 0 H THR A 73 5.173 -6.923 0.745 1.00 1.51 H new ATOM 0 HA THR A 73 6.371 -8.611 2.719 1.00 53.14 H new ATOM 0 HB THR A 73 4.752 -7.620 4.166 1.00 1.14 H new ATOM 0 HG1 THR A 73 2.852 -7.534 2.993 1.00 20.34 H new ATOM 0 HG21 THR A 73 5.129 -5.158 3.816 1.00 1.20 H new ATOM 0 HG22 THR A 73 6.612 -6.113 3.583 1.00 1.20 H new ATOM 0 HG23 THR A 73 5.712 -5.510 2.172 1.00 1.20 H new ATOM 1033 N LYS A 74 4.250 -10.131 3.417 1.00 55.41 N ATOM 1034 CA LYS A 74 3.192 -11.124 3.614 1.00 32.41 C ATOM 1035 C LYS A 74 1.802 -10.472 3.499 1.00 31.12 C ATOM 1036 O LYS A 74 1.707 -9.241 3.458 1.00 14.30 O ATOM 1037 CB LYS A 74 3.432 -11.767 4.992 1.00 12.51 C ATOM 1038 CG LYS A 74 2.457 -12.905 5.349 1.00 24.23 C ATOM 1039 CD LYS A 74 3.152 -14.018 6.133 1.00 51.23 C ATOM 1040 CE LYS A 74 3.904 -14.938 5.162 1.00 53.32 C ATOM 1041 NZ LYS A 74 4.874 -15.780 5.881 1.00 63.41 N ATOM 0 H LYS A 74 4.795 -9.953 4.261 1.00 55.41 H new ATOM 0 HA LYS A 74 3.219 -11.893 2.842 1.00 32.41 H new ATOM 0 HB2 LYS A 74 4.450 -12.155 5.024 1.00 12.51 H new ATOM 0 HB3 LYS A 74 3.362 -10.993 5.756 1.00 12.51 H new ATOM 0 HG2 LYS A 74 1.631 -12.506 5.938 1.00 24.23 H new ATOM 0 HG3 LYS A 74 2.027 -13.316 4.436 1.00 24.23 H new ATOM 0 HD2 LYS A 74 3.847 -13.589 6.855 1.00 51.23 H new ATOM 0 HD3 LYS A 74 2.418 -14.592 6.699 1.00 51.23 H new ATOM 0 HE2 LYS A 74 3.193 -15.569 4.629 1.00 53.32 H new ATOM 0 HE3 LYS A 74 4.422 -14.338 4.413 1.00 53.32 H new ATOM 0 HZ1 LYS A 74 5.370 -16.394 5.204 1.00 63.41 H new ATOM 0 HZ2 LYS A 74 5.564 -15.175 6.370 1.00 63.41 H new ATOM 0 HZ3 LYS A 74 4.374 -16.368 6.578 1.00 63.41 H new ATOM 1051 N PHE A 75 0.743 -11.292 3.473 1.00 31.14 N ATOM 1052 CA PHE A 75 -0.643 -10.898 3.678 1.00 15.53 C ATOM 1053 C PHE A 75 -1.442 -11.975 4.403 1.00 53.12 C ATOM 1054 O PHE A 75 -1.470 -13.105 3.923 1.00 44.14 O ATOM 1055 CB PHE A 75 -1.264 -10.531 2.330 1.00 35.11 C ATOM 1056 CG PHE A 75 -2.747 -10.231 2.362 1.00 75.24 C ATOM 1057 CD1 PHE A 75 -3.668 -11.285 2.226 1.00 43.54 C ATOM 1058 CD2 PHE A 75 -3.211 -8.913 2.513 1.00 3.34 C ATOM 1059 CE1 PHE A 75 -5.048 -11.029 2.257 1.00 75.44 C ATOM 1060 CE2 PHE A 75 -4.595 -8.662 2.536 1.00 64.15 C ATOM 1061 CZ PHE A 75 -5.514 -9.716 2.425 1.00 21.13 C ATOM 0 H PHE A 75 0.842 -12.292 3.300 1.00 31.14 H new ATOM 0 HA PHE A 75 -0.669 -10.023 4.327 1.00 15.53 H new ATOM 0 HB2 PHE A 75 -0.742 -9.660 1.933 1.00 35.11 H new ATOM 0 HB3 PHE A 75 -1.091 -11.351 1.633 1.00 35.11 H new ATOM 0 HD1 PHE A 75 -3.312 -12.296 2.097 1.00 43.54 H new ATOM 0 HD2 PHE A 75 -2.509 -8.098 2.611 1.00 3.34 H new ATOM 0 HE1 PHE A 75 -5.751 -11.842 2.152 1.00 75.44 H new ATOM 0 HE2 PHE A 75 -4.953 -7.648 2.640 1.00 64.15 H new ATOM 0 HZ PHE A 75 -6.575 -9.518 2.469 1.00 21.13 H new ATOM 1070 N ARG A 76 -2.077 -11.632 5.537 1.00 40.35 N ATOM 1071 CA ARG A 76 -3.014 -12.503 6.263 1.00 1.11 C ATOM 1072 C ARG A 76 -4.315 -12.616 5.478 1.00 11.41 C ATOM 1073 O ARG A 76 -4.883 -11.580 5.139 1.00 3.11 O ATOM 1074 CB ARG A 76 -3.265 -12.019 7.715 1.00 75.01 C ATOM 1075 CG ARG A 76 -4.152 -10.767 7.903 1.00 72.01 C ATOM 1076 CD ARG A 76 -4.246 -10.272 9.358 1.00 71.35 C ATOM 1077 NE ARG A 76 -2.968 -9.752 9.884 1.00 64.11 N ATOM 1078 CZ ARG A 76 -2.734 -8.570 10.471 1.00 73.11 C ATOM 1079 NH1 ARG A 76 -3.704 -7.690 10.694 1.00 73.31 N ATOM 1080 NH2 ARG A 76 -1.490 -8.279 10.818 1.00 62.44 N ATOM 0 H ARG A 76 -1.950 -10.723 5.982 1.00 40.35 H new ATOM 0 HA ARG A 76 -2.563 -13.492 6.349 1.00 1.11 H new ATOM 0 HB2 ARG A 76 -3.719 -12.840 8.270 1.00 75.01 H new ATOM 0 HB3 ARG A 76 -2.298 -11.819 8.176 1.00 75.01 H new ATOM 0 HG2 ARG A 76 -3.760 -9.962 7.282 1.00 72.01 H new ATOM 0 HG3 ARG A 76 -5.156 -10.989 7.541 1.00 72.01 H new ATOM 0 HD2 ARG A 76 -5.001 -9.489 9.419 1.00 71.35 H new ATOM 0 HD3 ARG A 76 -4.585 -11.092 9.992 1.00 71.35 H new ATOM 0 HE ARG A 76 -2.162 -10.370 9.789 1.00 64.11 H new ATOM 0 HH11 ARG A 76 -4.662 -7.905 10.416 1.00 73.31 H new ATOM 0 HH12 ARG A 76 -3.491 -6.799 11.143 1.00 73.31 H new ATOM 0 HH21 ARG A 76 -0.741 -8.947 10.637 1.00 62.44 H new ATOM 0 HH22 ARG A 76 -1.281 -7.387 11.266 1.00 62.44 H new ATOM 1091 N SER A 77 -4.779 -13.828 5.179 1.00 0.51 N ATOM 1092 CA SER A 77 -6.063 -14.013 4.519 1.00 33.10 C ATOM 1093 C SER A 77 -7.138 -14.365 5.542 1.00 14.21 C ATOM 1094 O SER A 77 -6.878 -14.508 6.742 1.00 71.35 O ATOM 1095 CB SER A 77 -5.920 -15.059 3.413 1.00 61.42 C ATOM 1096 OG SER A 77 -5.877 -16.375 3.900 1.00 2.30 O ATOM 0 H SER A 77 -4.282 -14.695 5.385 1.00 0.51 H new ATOM 0 HA SER A 77 -6.382 -13.084 4.046 1.00 33.10 H new ATOM 0 HB2 SER A 77 -6.755 -14.962 2.720 1.00 61.42 H new ATOM 0 HB3 SER A 77 -5.011 -14.858 2.847 1.00 61.42 H new ATOM 0 HG SER A 77 -5.035 -16.797 3.629 1.00 2.30 H new ATOM 1101 N HIS A 78 -8.373 -14.515 5.069 1.00 20.14 N ATOM 1102 CA HIS A 78 -9.444 -15.091 5.852 1.00 24.12 C ATOM 1103 C HIS A 78 -9.296 -16.611 5.936 1.00 64.11 C ATOM 1104 O HIS A 78 -9.827 -17.216 6.864 1.00 2.04 O ATOM 1105 CB HIS A 78 -10.806 -14.700 5.267 1.00 72.25 C ATOM 1106 CG HIS A 78 -11.851 -14.680 6.344 1.00 70.21 C ATOM 1107 ND1 HIS A 78 -12.595 -15.754 6.772 1.00 32.54 N ATOM 1108 CD2 HIS A 78 -12.084 -13.632 7.192 1.00 73.24 C ATOM 1109 CE1 HIS A 78 -13.276 -15.354 7.857 1.00 45.31 C ATOM 1110 NE2 HIS A 78 -12.955 -14.087 8.188 1.00 52.05 N ATOM 0 H HIS A 78 -8.652 -14.237 4.128 1.00 20.14 H new ATOM 0 HA HIS A 78 -9.384 -14.694 6.865 1.00 24.12 H new ATOM 0 HB2 HIS A 78 -10.739 -13.718 4.798 1.00 72.25 H new ATOM 0 HB3 HIS A 78 -11.091 -15.407 4.488 1.00 72.25 H new ATOM 0 HD2 HIS A 78 -11.672 -12.637 7.108 1.00 73.24 H new ATOM 0 HE1 HIS A 78 -13.986 -15.965 8.393 1.00 45.31 H new ATOM 0 HE2 HIS A 78 -13.282 -13.565 9.001 1.00 52.05 H new ATOM 1117 N GLU A 79 -8.547 -17.258 5.037 1.00 14.24 N ATOM 1118 CA GLU A 79 -8.527 -18.704 4.908 1.00 31.01 C ATOM 1119 C GLU A 79 -7.555 -19.387 5.871 1.00 64.01 C ATOM 1120 O GLU A 79 -7.252 -20.569 5.706 1.00 60.02 O ATOM 1121 CB GLU A 79 -8.395 -19.098 3.427 1.00 23.14 C ATOM 1122 CG GLU A 79 -9.156 -20.406 3.188 1.00 63.31 C ATOM 1123 CD GLU A 79 -9.475 -20.689 1.723 1.00 14.53 C ATOM 1124 OE1 GLU A 79 -10.035 -19.793 1.047 1.00 12.11 O ATOM 1125 OE2 GLU A 79 -9.312 -21.850 1.276 1.00 11.11 O ATOM 0 H GLU A 79 -7.934 -16.780 4.376 1.00 14.24 H new ATOM 0 HA GLU A 79 -9.486 -19.101 5.239 1.00 31.01 H new ATOM 0 HB2 GLU A 79 -8.795 -18.308 2.791 1.00 23.14 H new ATOM 0 HB3 GLU A 79 -7.345 -19.220 3.162 1.00 23.14 H new ATOM 0 HG2 GLU A 79 -8.567 -21.233 3.586 1.00 63.31 H new ATOM 0 HG3 GLU A 79 -10.088 -20.378 3.752 1.00 63.31 H new ATOM 1130 N GLY A 80 -7.110 -18.669 6.908 1.00 72.32 N ATOM 1131 CA GLY A 80 -6.236 -19.209 7.934 1.00 72.25 C ATOM 1132 C GLY A 80 -4.838 -19.449 7.394 1.00 54.21 C ATOM 1133 O GLY A 80 -4.072 -20.218 7.978 1.00 3.42 O ATOM 0 H GLY A 80 -7.353 -17.689 7.052 1.00 72.32 H new ATOM 0 HA2 GLY A 80 -6.190 -18.519 8.776 1.00 72.25 H new ATOM 0 HA3 GLY A 80 -6.649 -20.145 8.311 1.00 72.25 H new ATOM 1137 N GLU A 81 -4.471 -18.778 6.309 1.00 62.23 N ATOM 1138 CA GLU A 81 -3.210 -18.897 5.621 1.00 0.10 C ATOM 1139 C GLU A 81 -2.733 -17.495 5.253 1.00 33.44 C ATOM 1140 O GLU A 81 -3.331 -16.501 5.685 1.00 23.04 O ATOM 1141 CB GLU A 81 -3.398 -19.868 4.448 1.00 1.51 C ATOM 1142 CG GLU A 81 -4.407 -19.424 3.373 1.00 60.15 C ATOM 1143 CD GLU A 81 -3.757 -18.474 2.361 1.00 63.25 C ATOM 1144 OE1 GLU A 81 -2.818 -18.925 1.672 1.00 13.51 O ATOM 1145 OE2 GLU A 81 -4.157 -17.294 2.310 1.00 55.52 O ATOM 0 H GLU A 81 -5.089 -18.098 5.867 1.00 62.23 H new ATOM 0 HA GLU A 81 -2.416 -19.324 6.234 1.00 0.10 H new ATOM 0 HB2 GLU A 81 -2.431 -20.025 3.971 1.00 1.51 H new ATOM 0 HB3 GLU A 81 -3.717 -20.832 4.845 1.00 1.51 H new ATOM 0 HG2 GLU A 81 -4.799 -20.299 2.855 1.00 60.15 H new ATOM 0 HG3 GLU A 81 -5.254 -18.929 3.848 1.00 60.15 H new ATOM 1150 N THR A 82 -1.627 -17.405 4.517 1.00 44.32 N ATOM 1151 CA THR A 82 -1.091 -16.123 4.104 1.00 22.41 C ATOM 1152 C THR A 82 -0.504 -16.249 2.704 1.00 42.35 C ATOM 1153 O THR A 82 0.093 -17.286 2.390 1.00 52.34 O ATOM 1154 CB THR A 82 -0.036 -15.619 5.118 1.00 41.43 C ATOM 1155 OG1 THR A 82 1.133 -16.421 5.126 1.00 34.11 O ATOM 1156 CG2 THR A 82 -0.488 -15.704 6.576 1.00 33.22 C ATOM 0 H THR A 82 -1.088 -18.210 4.197 1.00 44.32 H new ATOM 0 HA THR A 82 -1.893 -15.385 4.080 1.00 22.41 H new ATOM 0 HB THR A 82 0.129 -14.593 4.789 1.00 41.43 H new ATOM 0 HG1 THR A 82 1.445 -16.535 6.048 1.00 34.11 H new ATOM 0 HG21 THR A 82 0.305 -15.333 7.225 1.00 33.22 H new ATOM 0 HG22 THR A 82 -1.384 -15.099 6.715 1.00 33.22 H new ATOM 0 HG23 THR A 82 -0.708 -16.741 6.829 1.00 33.22 H new ATOM 1164 N ALA A 83 -0.563 -15.163 1.931 1.00 63.03 N ATOM 1165 CA ALA A 83 0.165 -15.003 0.679 1.00 11.42 C ATOM 1166 C ALA A 83 1.260 -13.954 0.867 1.00 1.31 C ATOM 1167 O ALA A 83 1.642 -13.637 2.002 1.00 53.15 O ATOM 1168 CB ALA A 83 -0.827 -14.661 -0.442 1.00 54.45 C ATOM 0 H ALA A 83 -1.134 -14.352 2.168 1.00 63.03 H new ATOM 0 HA ALA A 83 0.662 -15.928 0.387 1.00 11.42 H new ATOM 0 HB1 ALA A 83 -0.287 -14.540 -1.381 1.00 54.45 H new ATOM 0 HB2 ALA A 83 -1.554 -15.467 -0.543 1.00 54.45 H new ATOM 0 HB3 ALA A 83 -1.345 -13.733 -0.199 1.00 54.45 H new ATOM 1174 N TYR A 84 1.813 -13.426 -0.223 1.00 24.40 N ATOM 1175 CA TYR A 84 2.602 -12.222 -0.235 1.00 52.42 C ATOM 1176 C TYR A 84 1.944 -11.216 -1.174 1.00 73.03 C ATOM 1177 O TYR A 84 1.094 -11.589 -1.982 1.00 15.53 O ATOM 1178 CB TYR A 84 4.034 -12.564 -0.640 1.00 2.10 C ATOM 1179 CG TYR A 84 4.304 -12.758 -2.115 1.00 55.43 C ATOM 1180 CD1 TYR A 84 4.601 -11.642 -2.921 1.00 40.41 C ATOM 1181 CD2 TYR A 84 4.289 -14.048 -2.676 1.00 0.54 C ATOM 1182 CE1 TYR A 84 4.850 -11.813 -4.289 1.00 74.15 C ATOM 1183 CE2 TYR A 84 4.572 -14.228 -4.039 1.00 15.23 C ATOM 1184 CZ TYR A 84 4.857 -13.108 -4.850 1.00 52.52 C ATOM 1185 OH TYR A 84 5.183 -13.266 -6.158 1.00 52.31 O ATOM 0 H TYR A 84 1.714 -13.848 -1.146 1.00 24.40 H new ATOM 0 HA TYR A 84 2.649 -11.767 0.755 1.00 52.42 H new ATOM 0 HB2 TYR A 84 4.687 -11.770 -0.278 1.00 2.10 H new ATOM 0 HB3 TYR A 84 4.324 -13.477 -0.120 1.00 2.10 H new ATOM 0 HD1 TYR A 84 4.637 -10.655 -2.485 1.00 40.41 H new ATOM 0 HD2 TYR A 84 4.059 -14.902 -2.056 1.00 0.54 H new ATOM 0 HE1 TYR A 84 5.037 -10.953 -4.915 1.00 74.15 H new ATOM 0 HE2 TYR A 84 4.572 -15.220 -4.466 1.00 15.23 H new ATOM 0 HH TYR A 84 5.143 -14.217 -6.393 1.00 52.31 H new ATOM 1194 N ILE A 85 2.338 -9.952 -1.078 1.00 14.43 N ATOM 1195 CA ILE A 85 1.803 -8.853 -1.860 1.00 51.14 C ATOM 1196 C ILE A 85 2.922 -7.951 -2.346 1.00 52.34 C ATOM 1197 O ILE A 85 4.046 -8.011 -1.858 1.00 31.20 O ATOM 1198 CB ILE A 85 0.751 -8.062 -1.057 1.00 0.53 C ATOM 1199 CG1 ILE A 85 1.342 -7.466 0.244 1.00 32.44 C ATOM 1200 CG2 ILE A 85 -0.503 -8.925 -0.847 1.00 14.23 C ATOM 1201 CD1 ILE A 85 0.366 -6.601 1.052 1.00 73.14 C ATOM 0 H ILE A 85 3.066 -9.657 -0.428 1.00 14.43 H new ATOM 0 HA ILE A 85 1.302 -9.267 -2.735 1.00 51.14 H new ATOM 0 HB ILE A 85 0.438 -7.191 -1.633 1.00 0.53 H new ATOM 0 HG12 ILE A 85 1.692 -8.282 0.876 1.00 32.44 H new ATOM 0 HG13 ILE A 85 2.214 -6.864 -0.011 1.00 32.44 H new ATOM 0 HG21 ILE A 85 -1.242 -8.360 -0.279 1.00 14.23 H new ATOM 0 HG22 ILE A 85 -0.922 -9.200 -1.815 1.00 14.23 H new ATOM 0 HG23 ILE A 85 -0.236 -9.828 -0.298 1.00 14.23 H new ATOM 0 HD11 ILE A 85 0.866 -6.226 1.945 1.00 73.14 H new ATOM 0 HD12 ILE A 85 0.034 -5.761 0.442 1.00 73.14 H new ATOM 0 HD13 ILE A 85 -0.496 -7.201 1.343 1.00 73.14 H new ATOM 1212 N ARG A 86 2.613 -7.091 -3.308 1.00 40.12 N ATOM 1213 CA ARG A 86 3.515 -6.153 -3.955 1.00 63.32 C ATOM 1214 C ARG A 86 2.807 -4.810 -3.967 1.00 22.33 C ATOM 1215 O ARG A 86 1.647 -4.778 -4.378 1.00 62.13 O ATOM 1216 CB ARG A 86 3.772 -6.638 -5.389 1.00 53.42 C ATOM 1217 CG ARG A 86 4.543 -7.962 -5.486 1.00 11.13 C ATOM 1218 CD ARG A 86 6.054 -7.766 -5.310 1.00 0.10 C ATOM 1219 NE ARG A 86 6.801 -9.020 -5.515 1.00 74.15 N ATOM 1220 CZ ARG A 86 6.940 -9.700 -6.665 1.00 32.43 C ATOM 1221 NH1 ARG A 86 6.518 -9.190 -7.820 1.00 24.12 N ATOM 1222 NH2 ARG A 86 7.470 -10.916 -6.655 1.00 71.43 N ATOM 0 H ARG A 86 1.665 -7.028 -3.679 1.00 40.12 H new ATOM 0 HA ARG A 86 4.472 -6.073 -3.438 1.00 63.32 H new ATOM 0 HB2 ARG A 86 2.815 -6.752 -5.897 1.00 53.42 H new ATOM 0 HB3 ARG A 86 4.328 -5.869 -5.925 1.00 53.42 H new ATOM 0 HG2 ARG A 86 4.176 -8.651 -4.725 1.00 11.13 H new ATOM 0 HG3 ARG A 86 4.348 -8.424 -6.454 1.00 11.13 H new ATOM 0 HD2 ARG A 86 6.407 -7.014 -6.016 1.00 0.10 H new ATOM 0 HD3 ARG A 86 6.256 -7.383 -4.310 1.00 0.10 H new ATOM 0 HE ARG A 86 7.262 -9.414 -4.695 1.00 74.15 H new ATOM 0 HH11 ARG A 86 6.081 -8.269 -7.841 1.00 24.12 H new ATOM 0 HH12 ARG A 86 6.632 -9.721 -8.684 1.00 24.12 H new ATOM 0 HH21 ARG A 86 7.771 -11.334 -5.775 1.00 71.43 H new ATOM 0 HH22 ARG A 86 7.576 -11.433 -7.528 1.00 71.43 H new ATOM 1233 N VAL A 87 3.431 -3.728 -3.505 1.00 22.02 N ATOM 1234 CA VAL A 87 2.812 -2.400 -3.538 1.00 20.05 C ATOM 1235 C VAL A 87 3.271 -1.678 -4.811 1.00 14.41 C ATOM 1236 O VAL A 87 4.392 -1.918 -5.267 1.00 15.31 O ATOM 1237 CB VAL A 87 3.140 -1.627 -2.235 1.00 15.52 C ATOM 1238 CG1 VAL A 87 4.451 -0.852 -2.187 1.00 33.41 C ATOM 1239 CG2 VAL A 87 2.007 -0.655 -1.908 1.00 4.35 C ATOM 0 H VAL A 87 4.368 -3.743 -3.102 1.00 22.02 H new ATOM 0 HA VAL A 87 1.725 -2.474 -3.577 1.00 20.05 H new ATOM 0 HB VAL A 87 3.254 -2.424 -1.501 1.00 15.52 H new ATOM 0 HG11 VAL A 87 4.548 -0.362 -1.218 1.00 33.41 H new ATOM 0 HG12 VAL A 87 5.285 -1.539 -2.332 1.00 33.41 H new ATOM 0 HG13 VAL A 87 4.459 -0.101 -2.977 1.00 33.41 H new ATOM 0 HG21 VAL A 87 2.244 -0.115 -0.991 1.00 4.35 H new ATOM 0 HG22 VAL A 87 1.889 0.055 -2.727 1.00 4.35 H new ATOM 0 HG23 VAL A 87 1.079 -1.210 -1.772 1.00 4.35 H new ATOM 1249 N LYS A 88 2.472 -0.770 -5.387 1.00 72.30 N ATOM 1250 CA LYS A 88 3.003 0.239 -6.317 1.00 75.43 C ATOM 1251 C LYS A 88 2.182 1.506 -6.232 1.00 31.13 C ATOM 1252 O LYS A 88 1.060 1.459 -5.751 1.00 43.42 O ATOM 1253 CB LYS A 88 3.001 -0.262 -7.769 1.00 54.10 C ATOM 1254 CG LYS A 88 1.619 -0.706 -8.263 1.00 1.32 C ATOM 1255 CD LYS A 88 1.605 -1.868 -9.254 1.00 2.21 C ATOM 1256 CE LYS A 88 1.962 -1.491 -10.689 1.00 43.30 C ATOM 1257 NZ LYS A 88 3.351 -1.018 -10.847 1.00 53.43 N ATOM 0 H LYS A 88 1.466 -0.712 -5.229 1.00 72.30 H new ATOM 0 HA LYS A 88 4.034 0.437 -6.024 1.00 75.43 H new ATOM 0 HB2 LYS A 88 3.372 0.531 -8.419 1.00 54.10 H new ATOM 0 HB3 LYS A 88 3.695 -1.098 -7.857 1.00 54.10 H new ATOM 0 HG2 LYS A 88 1.018 -0.985 -7.398 1.00 1.32 H new ATOM 0 HG3 LYS A 88 1.129 0.149 -8.729 1.00 1.32 H new ATOM 0 HD2 LYS A 88 2.304 -2.630 -8.909 1.00 2.21 H new ATOM 0 HD3 LYS A 88 0.613 -2.320 -9.248 1.00 2.21 H new ATOM 0 HE2 LYS A 88 1.806 -2.357 -11.333 1.00 43.30 H new ATOM 0 HE3 LYS A 88 1.281 -0.712 -11.032 1.00 43.30 H new ATOM 0 HZ1 LYS A 88 3.618 -1.054 -11.852 1.00 53.43 H new ATOM 0 HZ2 LYS A 88 3.426 -0.039 -10.504 1.00 53.43 H new ATOM 0 HZ3 LYS A 88 3.990 -1.627 -10.297 1.00 53.43 H new ATOM 1267 N VAL A 89 2.697 2.612 -6.760 1.00 44.32 N ATOM 1268 CA VAL A 89 1.924 3.803 -7.071 1.00 24.23 C ATOM 1269 C VAL A 89 0.901 3.358 -8.109 1.00 24.25 C ATOM 1270 O VAL A 89 1.261 2.594 -9.006 1.00 75.24 O ATOM 1271 CB VAL A 89 2.859 4.919 -7.580 1.00 73.03 C ATOM 1272 CG1 VAL A 89 2.110 6.243 -7.778 1.00 32.24 C ATOM 1273 CG2 VAL A 89 4.020 5.158 -6.594 1.00 32.41 C ATOM 0 H VAL A 89 3.687 2.704 -6.988 1.00 44.32 H new ATOM 0 HA VAL A 89 1.416 4.225 -6.204 1.00 24.23 H new ATOM 0 HB VAL A 89 3.249 4.582 -8.540 1.00 73.03 H new ATOM 0 HG11 VAL A 89 2.804 7.003 -8.137 1.00 32.24 H new ATOM 0 HG12 VAL A 89 1.313 6.105 -8.509 1.00 32.24 H new ATOM 0 HG13 VAL A 89 1.680 6.563 -6.829 1.00 32.24 H new ATOM 0 HG21 VAL A 89 4.665 5.950 -6.976 1.00 32.41 H new ATOM 0 HG22 VAL A 89 3.619 5.453 -5.624 1.00 32.41 H new ATOM 0 HG23 VAL A 89 4.598 4.241 -6.484 1.00 32.41 H new ATOM 1283 N ASP A 90 -0.345 3.789 -7.950 1.00 24.35 N ATOM 1284 CA ASP A 90 -1.431 3.530 -8.905 1.00 21.32 C ATOM 1285 C ASP A 90 -0.961 4.026 -10.265 1.00 74.24 C ATOM 1286 O ASP A 90 -0.708 3.186 -11.169 1.00 35.04 O ATOM 1287 CB ASP A 90 -2.750 4.195 -8.458 1.00 70.03 C ATOM 1288 CG ASP A 90 -3.964 3.878 -9.361 1.00 62.43 C ATOM 1289 OD1 ASP A 90 -3.914 3.000 -10.260 1.00 12.13 O ATOM 1290 OD2 ASP A 90 -5.047 4.425 -9.094 1.00 10.35 O ATOM 0 H ASP A 90 -0.640 4.338 -7.143 1.00 24.35 H new ATOM 0 HA ASP A 90 -1.652 2.464 -8.958 1.00 21.32 H new ATOM 0 HB2 ASP A 90 -2.977 3.876 -7.441 1.00 70.03 H new ATOM 0 HB3 ASP A 90 -2.606 5.275 -8.429 1.00 70.03 H new