USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=20 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= 0.389 USER MOD Set 1.2: A 52 THR OG1 : rot 119:sc= 1.76 USER MOD Single : A 14 SER OG : rot 35:sc= 0.0553 USER MOD Single : A 16 ASN : amide:sc= -0.352 X(o=-0.35,f=-0.011) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -52:sc= 0.354 USER MOD Single : A 28 SER OG : rot 18:sc= 0.38 USER MOD Single : A 30 GLN : amide:sc= -0.357 X(o=-0.36,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -111:sc= 1.14 (180deg=-0.111) USER MOD Single : A 35 HIS : no HD1:sc= -0.37 X(o=-0.37,f=-0.27) USER MOD Single : A 36 MET CE :methyl -161:sc= -1.3 (180deg=-3!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 167:sc= -0.606 (180deg=-0.788) USER MOD Single : A 64 THR OG1 : rot 95:sc= 1.26 USER MOD Single : A 65 TYR OH : rot 180:sc=-0.00331 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 ASN : amide:sc= -0.0483 X(o=-0.048,f=-0.16) USER MOD Single : A 73 THR OG1 : rot 74:sc= 1.23 USER MOD Single : A 74 LYS NZ :NH3+ 163:sc= 1.11 (180deg=0.872) USER MOD Single : A 77 SER OG : rot -179:sc= 1.1 USER MOD Single : A 78 HIS : no HE2:sc= 1 K(o=1,f=-3.1!) USER MOD Single : A 82 THR OG1 : rot 180:sc= -1.36 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0266) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -5.359 11.592 -6.534 1.00 10.23 N ATOM 180 CA SER A 14 -4.386 12.417 -5.850 1.00 3.35 C ATOM 181 C SER A 14 -3.079 11.631 -5.819 1.00 54.31 C ATOM 182 O SER A 14 -3.076 10.400 -5.886 1.00 33.13 O ATOM 183 CB SER A 14 -4.858 12.693 -4.411 1.00 71.12 C ATOM 184 OG SER A 14 -6.081 13.405 -4.408 1.00 21.44 O ATOM 0 HA SER A 14 -4.257 13.372 -6.359 1.00 3.35 H new ATOM 0 HB2 SER A 14 -4.980 11.751 -3.877 1.00 71.12 H new ATOM 0 HB3 SER A 14 -4.098 13.265 -3.878 1.00 71.12 H new ATOM 0 HG SER A 14 -6.628 13.119 -5.169 1.00 21.44 H new ATOM 189 N GLU A 15 -1.963 12.325 -5.638 1.00 52.31 N ATOM 190 CA GLU A 15 -0.612 11.777 -5.630 1.00 1.52 C ATOM 191 C GLU A 15 -0.286 11.039 -4.311 1.00 1.11 C ATOM 192 O GLU A 15 0.831 11.121 -3.807 1.00 12.25 O ATOM 193 CB GLU A 15 0.373 12.899 -6.036 1.00 33.24 C ATOM 194 CG GLU A 15 0.359 14.193 -5.193 1.00 23.14 C ATOM 195 CD GLU A 15 0.985 15.372 -5.958 1.00 11.31 C ATOM 196 OE1 GLU A 15 2.159 15.275 -6.383 1.00 53.44 O ATOM 197 OE2 GLU A 15 0.289 16.387 -6.207 1.00 23.42 O ATOM 0 H GLU A 15 -1.975 13.333 -5.485 1.00 52.31 H new ATOM 0 HA GLU A 15 -0.512 10.985 -6.373 1.00 1.52 H new ATOM 0 HB2 GLU A 15 1.382 12.489 -6.007 1.00 33.24 H new ATOM 0 HB3 GLU A 15 0.168 13.169 -7.072 1.00 33.24 H new ATOM 0 HG2 GLU A 15 -0.667 14.439 -4.920 1.00 23.14 H new ATOM 0 HG3 GLU A 15 0.906 14.029 -4.264 1.00 23.14 H new ATOM 202 N ASN A 16 -1.253 10.324 -3.720 1.00 33.15 N ATOM 203 CA ASN A 16 -1.138 9.568 -2.458 1.00 62.13 C ATOM 204 C ASN A 16 -1.772 8.171 -2.599 1.00 3.31 C ATOM 205 O ASN A 16 -2.104 7.495 -1.625 1.00 33.05 O ATOM 206 CB ASN A 16 -1.771 10.314 -1.258 1.00 71.34 C ATOM 207 CG ASN A 16 -1.922 11.824 -1.377 1.00 50.20 C ATOM 208 OD1 ASN A 16 -3.015 12.345 -1.203 1.00 1.43 O ATOM 209 ND2 ASN A 16 -0.875 12.566 -1.699 1.00 64.20 N ATOM 0 H ASN A 16 -2.185 10.251 -4.127 1.00 33.15 H new ATOM 0 HA ASN A 16 -0.072 9.464 -2.254 1.00 62.13 H new ATOM 0 HB2 ASN A 16 -2.759 9.889 -1.079 1.00 71.34 H new ATOM 0 HB3 ASN A 16 -1.169 10.104 -0.374 1.00 71.34 H new ATOM 0 HD21 ASN A 16 -0.978 13.575 -1.803 1.00 64.20 H new ATOM 0 HD22 ASN A 16 0.035 12.129 -1.843 1.00 64.20 H new ATOM 215 N ARG A 17 -2.022 7.753 -3.834 1.00 14.14 N ATOM 216 CA ARG A 17 -2.919 6.663 -4.193 1.00 73.02 C ATOM 217 C ARG A 17 -2.055 5.451 -4.539 1.00 65.30 C ATOM 218 O ARG A 17 -1.204 5.557 -5.422 1.00 64.31 O ATOM 219 CB ARG A 17 -3.797 7.199 -5.347 1.00 42.10 C ATOM 220 CG ARG A 17 -5.180 6.560 -5.504 1.00 4.15 C ATOM 221 CD ARG A 17 -5.328 5.708 -6.761 1.00 2.21 C ATOM 222 NE ARG A 17 -6.744 5.459 -7.062 1.00 2.54 N ATOM 223 CZ ARG A 17 -7.318 5.417 -8.271 1.00 14.23 C ATOM 224 NH1 ARG A 17 -6.623 5.510 -9.394 1.00 52.12 N ATOM 225 NH2 ARG A 17 -8.630 5.300 -8.357 1.00 11.35 N ATOM 0 H ARG A 17 -1.585 8.184 -4.648 1.00 14.14 H new ATOM 0 HA ARG A 17 -3.589 6.333 -3.399 1.00 73.02 H new ATOM 0 HB2 ARG A 17 -3.930 8.271 -5.205 1.00 42.10 H new ATOM 0 HB3 ARG A 17 -3.251 7.067 -6.281 1.00 42.10 H new ATOM 0 HG2 ARG A 17 -5.384 5.940 -4.631 1.00 4.15 H new ATOM 0 HG3 ARG A 17 -5.934 7.347 -5.520 1.00 4.15 H new ATOM 0 HD2 ARG A 17 -4.856 6.212 -7.604 1.00 2.21 H new ATOM 0 HD3 ARG A 17 -4.809 4.759 -6.625 1.00 2.21 H new ATOM 0 HE ARG A 17 -7.357 5.301 -6.262 1.00 2.54 H new ATOM 0 HH11 ARG A 17 -5.609 5.618 -9.359 1.00 52.12 H new ATOM 0 HH12 ARG A 17 -7.101 5.473 -10.294 1.00 52.12 H new ATOM 0 HH21 ARG A 17 -9.194 5.243 -7.509 1.00 11.35 H new ATOM 0 HH22 ARG A 17 -9.080 5.267 -9.272 1.00 11.35 H new ATOM 236 N VAL A 18 -2.226 4.326 -3.840 1.00 32.32 N ATOM 237 CA VAL A 18 -1.454 3.106 -4.094 1.00 44.12 C ATOM 238 C VAL A 18 -2.347 1.974 -4.589 1.00 42.12 C ATOM 239 O VAL A 18 -3.574 2.028 -4.464 1.00 42.14 O ATOM 240 CB VAL A 18 -0.620 2.710 -2.852 1.00 1.42 C ATOM 241 CG1 VAL A 18 0.464 3.751 -2.617 1.00 52.32 C ATOM 242 CG2 VAL A 18 -1.403 2.567 -1.535 1.00 4.35 C ATOM 0 H VAL A 18 -2.903 4.235 -3.082 1.00 32.32 H new ATOM 0 HA VAL A 18 -0.746 3.311 -4.897 1.00 44.12 H new ATOM 0 HB VAL A 18 -0.229 1.722 -3.094 1.00 1.42 H new ATOM 0 HG11 VAL A 18 1.052 3.473 -1.742 1.00 52.32 H new ATOM 0 HG12 VAL A 18 1.114 3.802 -3.490 1.00 52.32 H new ATOM 0 HG13 VAL A 18 0.003 4.725 -2.450 1.00 52.32 H new ATOM 0 HG21 VAL A 18 -0.719 2.287 -0.734 1.00 4.35 H new ATOM 0 HG22 VAL A 18 -1.880 3.516 -1.290 1.00 4.35 H new ATOM 0 HG23 VAL A 18 -2.165 1.796 -1.647 1.00 4.35 H new ATOM 252 N VAL A 19 -1.713 0.929 -5.116 1.00 3.43 N ATOM 253 CA VAL A 19 -2.333 -0.306 -5.572 1.00 5.31 C ATOM 254 C VAL A 19 -1.493 -1.450 -4.977 1.00 71.54 C ATOM 255 O VAL A 19 -0.302 -1.281 -4.709 1.00 3.41 O ATOM 256 CB VAL A 19 -2.408 -0.282 -7.122 1.00 72.34 C ATOM 257 CG1 VAL A 19 -2.876 -1.598 -7.764 1.00 52.20 C ATOM 258 CG2 VAL A 19 -3.342 0.819 -7.644 1.00 21.02 C ATOM 0 H VAL A 19 -0.701 0.924 -5.242 1.00 3.43 H new ATOM 0 HA VAL A 19 -3.362 -0.441 -5.239 1.00 5.31 H new ATOM 0 HB VAL A 19 -1.373 -0.097 -7.411 1.00 72.34 H new ATOM 0 HG11 VAL A 19 -2.897 -1.487 -8.848 1.00 52.20 H new ATOM 0 HG12 VAL A 19 -2.188 -2.399 -7.495 1.00 52.20 H new ATOM 0 HG13 VAL A 19 -3.876 -1.843 -7.405 1.00 52.20 H new ATOM 0 HG21 VAL A 19 -3.360 0.794 -8.734 1.00 21.02 H new ATOM 0 HG22 VAL A 19 -4.349 0.654 -7.260 1.00 21.02 H new ATOM 0 HG23 VAL A 19 -2.981 1.791 -7.309 1.00 21.02 H new ATOM 268 N VAL A 20 -2.104 -2.615 -4.765 1.00 74.42 N ATOM 269 CA VAL A 20 -1.499 -3.785 -4.136 1.00 64.41 C ATOM 270 C VAL A 20 -1.865 -4.992 -4.996 1.00 74.21 C ATOM 271 O VAL A 20 -2.989 -5.041 -5.497 1.00 72.43 O ATOM 272 CB VAL A 20 -2.045 -3.958 -2.706 1.00 1.15 C ATOM 273 CG1 VAL A 20 -1.196 -4.977 -1.939 1.00 42.01 C ATOM 274 CG2 VAL A 20 -2.082 -2.673 -1.881 1.00 34.54 C ATOM 0 H VAL A 20 -3.074 -2.774 -5.039 1.00 74.42 H new ATOM 0 HA VAL A 20 -0.417 -3.676 -4.065 1.00 64.41 H new ATOM 0 HB VAL A 20 -3.074 -4.294 -2.837 1.00 1.15 H new ATOM 0 HG11 VAL A 20 -1.590 -5.092 -0.929 1.00 42.01 H new ATOM 0 HG12 VAL A 20 -1.228 -5.938 -2.453 1.00 42.01 H new ATOM 0 HG13 VAL A 20 -0.165 -4.627 -1.888 1.00 42.01 H new ATOM 0 HG21 VAL A 20 -2.480 -2.889 -0.889 1.00 34.54 H new ATOM 0 HG22 VAL A 20 -1.073 -2.271 -1.788 1.00 34.54 H new ATOM 0 HG23 VAL A 20 -2.720 -1.941 -2.376 1.00 34.54 H new ATOM 284 N SER A 21 -0.960 -5.956 -5.204 1.00 45.23 N ATOM 285 CA SER A 21 -1.139 -6.956 -6.247 1.00 50.13 C ATOM 286 C SER A 21 -0.774 -8.369 -5.797 1.00 74.33 C ATOM 287 O SER A 21 0.217 -8.622 -5.108 1.00 42.41 O ATOM 288 CB SER A 21 -0.300 -6.552 -7.456 1.00 70.32 C ATOM 289 OG SER A 21 -0.738 -5.336 -8.028 1.00 25.52 O ATOM 0 H SER A 21 -0.102 -6.059 -4.663 1.00 45.23 H new ATOM 0 HA SER A 21 -2.198 -6.987 -6.501 1.00 50.13 H new ATOM 0 HB2 SER A 21 0.743 -6.455 -7.156 1.00 70.32 H new ATOM 0 HB3 SER A 21 -0.344 -7.341 -8.207 1.00 70.32 H new ATOM 0 HG SER A 21 -0.173 -5.114 -8.797 1.00 25.52 H new ATOM 294 N GLY A 22 -1.580 -9.309 -6.278 1.00 1.22 N ATOM 295 CA GLY A 22 -1.528 -10.737 -6.063 1.00 43.20 C ATOM 296 C GLY A 22 -2.000 -11.142 -4.670 1.00 52.24 C ATOM 297 O GLY A 22 -1.430 -12.056 -4.080 1.00 3.22 O ATOM 0 H GLY A 22 -2.359 -9.058 -6.886 1.00 1.22 H new ATOM 0 HA2 GLY A 22 -2.146 -11.235 -6.810 1.00 43.20 H new ATOM 0 HA3 GLY A 22 -0.506 -11.085 -6.211 1.00 43.20 H new ATOM 301 N LEU A 23 -3.023 -10.459 -4.153 1.00 50.31 N ATOM 302 CA LEU A 23 -3.648 -10.706 -2.858 1.00 34.53 C ATOM 303 C LEU A 23 -4.149 -12.159 -2.696 1.00 23.34 C ATOM 304 O LEU A 23 -4.316 -12.844 -3.708 1.00 41.13 O ATOM 305 CB LEU A 23 -4.797 -9.684 -2.723 1.00 43.21 C ATOM 306 CG LEU A 23 -4.422 -8.317 -2.136 1.00 73.41 C ATOM 307 CD1 LEU A 23 -3.882 -8.399 -0.702 1.00 33.32 C ATOM 308 CD2 LEU A 23 -3.503 -7.507 -3.046 1.00 12.31 C ATOM 0 H LEU A 23 -3.457 -9.682 -4.652 1.00 50.31 H new ATOM 0 HA LEU A 23 -2.915 -10.581 -2.061 1.00 34.53 H new ATOM 0 HB2 LEU A 23 -5.232 -9.525 -3.710 1.00 43.21 H new ATOM 0 HB3 LEU A 23 -5.575 -10.123 -2.098 1.00 43.21 H new ATOM 0 HG LEU A 23 -5.362 -7.769 -2.077 1.00 73.41 H new ATOM 0 HD11 LEU A 23 -3.636 -7.398 -0.348 1.00 33.32 H new ATOM 0 HD12 LEU A 23 -4.639 -8.838 -0.053 1.00 33.32 H new ATOM 0 HD13 LEU A 23 -2.986 -9.020 -0.686 1.00 33.32 H new ATOM 0 HD21 LEU A 23 -3.275 -6.551 -2.575 1.00 12.31 H new ATOM 0 HD22 LEU A 23 -2.578 -8.059 -3.214 1.00 12.31 H new ATOM 0 HD23 LEU A 23 -3.999 -7.331 -4.001 1.00 12.31 H new ATOM 319 N PRO A 24 -4.381 -12.635 -1.453 1.00 63.30 N ATOM 320 CA PRO A 24 -4.749 -14.026 -1.146 1.00 61.22 C ATOM 321 C PRO A 24 -6.158 -14.372 -1.646 1.00 45.13 C ATOM 322 O PRO A 24 -6.896 -13.457 -1.999 1.00 63.11 O ATOM 323 CB PRO A 24 -4.694 -14.129 0.386 1.00 11.13 C ATOM 324 CG PRO A 24 -4.927 -12.709 0.870 1.00 70.51 C ATOM 325 CD PRO A 24 -4.273 -11.870 -0.219 1.00 24.41 C ATOM 0 HA PRO A 24 -4.073 -14.724 -1.640 1.00 61.22 H new ATOM 0 HB2 PRO A 24 -5.457 -14.808 0.766 1.00 11.13 H new ATOM 0 HB3 PRO A 24 -3.731 -14.511 0.724 1.00 11.13 H new ATOM 0 HG2 PRO A 24 -5.989 -12.485 0.970 1.00 70.51 H new ATOM 0 HG3 PRO A 24 -4.471 -12.534 1.844 1.00 70.51 H new ATOM 0 HD2 PRO A 24 -4.771 -10.905 -0.316 1.00 24.41 H new ATOM 0 HD3 PRO A 24 -3.229 -11.668 0.022 1.00 24.41 H new ATOM 330 N PRO A 25 -6.588 -15.647 -1.613 1.00 72.22 N ATOM 331 CA PRO A 25 -7.943 -16.034 -1.998 1.00 73.23 C ATOM 332 C PRO A 25 -9.024 -15.655 -0.971 1.00 51.33 C ATOM 333 O PRO A 25 -10.195 -15.912 -1.235 1.00 1.35 O ATOM 334 CB PRO A 25 -7.873 -17.552 -2.192 1.00 23.44 C ATOM 335 CG PRO A 25 -6.808 -17.980 -1.184 1.00 5.15 C ATOM 336 CD PRO A 25 -5.810 -16.826 -1.253 1.00 5.01 C ATOM 0 HA PRO A 25 -8.246 -15.498 -2.897 1.00 73.23 H new ATOM 0 HB2 PRO A 25 -8.833 -18.029 -1.992 1.00 23.44 H new ATOM 0 HB3 PRO A 25 -7.592 -17.816 -3.212 1.00 23.44 H new ATOM 0 HG2 PRO A 25 -7.221 -18.101 -0.183 1.00 5.15 H new ATOM 0 HG3 PRO A 25 -6.349 -18.931 -1.456 1.00 5.15 H new ATOM 0 HD2 PRO A 25 -5.308 -16.686 -0.296 1.00 5.01 H new ATOM 0 HD3 PRO A 25 -5.035 -17.024 -1.993 1.00 5.01 H new ATOM 341 N SER A 26 -8.667 -15.114 0.200 1.00 70.43 N ATOM 342 CA SER A 26 -9.596 -14.770 1.272 1.00 14.13 C ATOM 343 C SER A 26 -9.147 -13.454 1.922 1.00 3.24 C ATOM 344 O SER A 26 -9.001 -13.377 3.145 1.00 63.13 O ATOM 345 CB SER A 26 -9.673 -15.939 2.269 1.00 4.45 C ATOM 346 OG SER A 26 -10.582 -15.673 3.325 1.00 70.10 O ATOM 0 H SER A 26 -7.697 -14.899 0.430 1.00 70.43 H new ATOM 0 HA SER A 26 -10.603 -14.612 0.886 1.00 14.13 H new ATOM 0 HB2 SER A 26 -9.980 -16.844 1.745 1.00 4.45 H new ATOM 0 HB3 SER A 26 -8.682 -16.130 2.682 1.00 4.45 H new ATOM 0 HG SER A 26 -10.366 -14.808 3.732 1.00 70.10 H new ATOM 351 N GLY A 27 -8.922 -12.424 1.106 1.00 5.04 N ATOM 352 CA GLY A 27 -8.731 -11.061 1.552 1.00 34.33 C ATOM 353 C GLY A 27 -9.964 -10.245 1.217 1.00 4.22 C ATOM 354 O GLY A 27 -10.794 -10.637 0.393 1.00 54.41 O ATOM 0 H GLY A 27 -8.868 -12.527 0.093 1.00 5.04 H new ATOM 0 HA2 GLY A 27 -8.548 -11.040 2.626 1.00 34.33 H new ATOM 0 HA3 GLY A 27 -7.853 -10.629 1.071 1.00 34.33 H new ATOM 358 N SER A 28 -10.045 -9.085 1.849 1.00 5.23 N ATOM 359 CA SER A 28 -10.968 -8.017 1.527 1.00 51.41 C ATOM 360 C SER A 28 -10.332 -6.690 1.935 1.00 41.44 C ATOM 361 O SER A 28 -9.366 -6.682 2.696 1.00 1.41 O ATOM 362 CB SER A 28 -12.296 -8.214 2.275 1.00 33.13 C ATOM 363 OG SER A 28 -13.047 -9.265 1.712 1.00 50.12 O ATOM 0 H SER A 28 -9.439 -8.855 2.637 1.00 5.23 H new ATOM 0 HA SER A 28 -11.176 -8.020 0.457 1.00 51.41 H new ATOM 0 HB2 SER A 28 -12.097 -8.428 3.325 1.00 33.13 H new ATOM 0 HB3 SER A 28 -12.875 -7.291 2.242 1.00 33.13 H new ATOM 0 HG SER A 28 -12.464 -9.822 1.156 1.00 50.12 H new ATOM 368 N TRP A 29 -10.911 -5.558 1.513 1.00 21.53 N ATOM 369 CA TRP A 29 -10.382 -4.225 1.815 1.00 62.31 C ATOM 370 C TRP A 29 -10.146 -3.995 3.306 1.00 41.24 C ATOM 371 O TRP A 29 -9.262 -3.226 3.675 1.00 42.02 O ATOM 372 CB TRP A 29 -11.295 -3.139 1.233 1.00 34.21 C ATOM 373 CG TRP A 29 -12.729 -3.095 1.681 1.00 22.14 C ATOM 374 CD1 TRP A 29 -13.794 -3.360 0.892 1.00 22.11 C ATOM 375 CD2 TRP A 29 -13.294 -2.646 2.956 1.00 43.23 C ATOM 376 NE1 TRP A 29 -14.962 -3.135 1.587 1.00 21.45 N ATOM 377 CE2 TRP A 29 -14.715 -2.727 2.878 1.00 33.54 C ATOM 378 CE3 TRP A 29 -12.759 -2.151 4.166 1.00 53.22 C ATOM 379 CZ2 TRP A 29 -15.551 -2.380 3.950 1.00 1.35 C ATOM 380 CZ3 TRP A 29 -13.582 -1.807 5.252 1.00 11.21 C ATOM 381 CH2 TRP A 29 -14.978 -1.916 5.146 1.00 42.24 C ATOM 0 H TRP A 29 -11.762 -5.543 0.951 1.00 21.53 H new ATOM 0 HA TRP A 29 -9.404 -4.163 1.338 1.00 62.31 H new ATOM 0 HB2 TRP A 29 -10.847 -2.172 1.460 1.00 34.21 H new ATOM 0 HB3 TRP A 29 -11.289 -3.247 0.148 1.00 34.21 H new ATOM 0 HD1 TRP A 29 -13.738 -3.698 -0.132 1.00 22.11 H new ATOM 0 HE1 TRP A 29 -15.895 -3.256 1.193 1.00 21.45 H new ATOM 0 HE3 TRP A 29 -11.689 -2.034 4.259 1.00 53.22 H new ATOM 0 HZ2 TRP A 29 -16.623 -2.469 3.857 1.00 1.35 H new ATOM 0 HZ3 TRP A 29 -13.139 -1.457 6.173 1.00 11.21 H new ATOM 0 HH2 TRP A 29 -15.608 -1.644 5.980 1.00 42.24 H new ATOM 391 N GLN A 30 -10.930 -4.657 4.153 1.00 2.31 N ATOM 392 CA GLN A 30 -10.850 -4.552 5.595 1.00 52.40 C ATOM 393 C GLN A 30 -9.478 -5.055 6.054 1.00 21.15 C ATOM 394 O GLN A 30 -8.711 -4.292 6.642 1.00 3.22 O ATOM 395 CB GLN A 30 -12.044 -5.329 6.177 1.00 70.31 C ATOM 396 CG GLN A 30 -12.459 -4.819 7.557 1.00 23.43 C ATOM 397 CD GLN A 30 -13.608 -5.612 8.183 1.00 72.44 C ATOM 398 OE1 GLN A 30 -13.683 -5.718 9.402 1.00 53.34 O ATOM 399 NE2 GLN A 30 -14.514 -6.171 7.398 1.00 10.05 N ATOM 0 H GLN A 30 -11.658 -5.299 3.839 1.00 2.31 H new ATOM 0 HA GLN A 30 -10.923 -3.526 5.955 1.00 52.40 H new ATOM 0 HB2 GLN A 30 -12.891 -5.251 5.495 1.00 70.31 H new ATOM 0 HB3 GLN A 30 -11.786 -6.386 6.246 1.00 70.31 H new ATOM 0 HG2 GLN A 30 -11.597 -4.857 8.223 1.00 23.43 H new ATOM 0 HG3 GLN A 30 -12.753 -3.773 7.475 1.00 23.43 H new ATOM 0 HE21 GLN A 30 -14.440 -6.075 6.385 1.00 10.05 H new ATOM 0 HE22 GLN A 30 -15.287 -6.698 7.805 1.00 10.05 H new ATOM 406 N ASP A 31 -9.143 -6.309 5.734 1.00 54.24 N ATOM 407 CA ASP A 31 -7.865 -6.904 6.118 1.00 2.33 C ATOM 408 C ASP A 31 -6.734 -6.251 5.311 1.00 33.11 C ATOM 409 O ASP A 31 -5.650 -6.035 5.850 1.00 65.30 O ATOM 410 CB ASP A 31 -7.872 -8.456 6.055 1.00 24.55 C ATOM 411 CG ASP A 31 -8.748 -9.114 7.147 1.00 44.12 C ATOM 412 OD1 ASP A 31 -9.571 -8.424 7.795 1.00 70.13 O ATOM 413 OD2 ASP A 31 -8.588 -10.332 7.399 1.00 32.42 O ATOM 0 H ASP A 31 -9.749 -6.935 5.204 1.00 54.24 H new ATOM 0 HA ASP A 31 -7.684 -6.692 7.172 1.00 2.33 H new ATOM 0 HB2 ASP A 31 -8.230 -8.770 5.075 1.00 24.55 H new ATOM 0 HB3 ASP A 31 -6.849 -8.820 6.152 1.00 24.55 H new ATOM 417 N LEU A 32 -7.001 -5.801 4.071 1.00 32.32 N ATOM 418 CA LEU A 32 -6.052 -5.029 3.260 1.00 42.13 C ATOM 419 C LEU A 32 -5.520 -3.853 4.069 1.00 33.14 C ATOM 420 O LEU A 32 -4.306 -3.696 4.207 1.00 25.11 O ATOM 421 CB LEU A 32 -6.674 -4.529 1.943 1.00 2.24 C ATOM 422 CG LEU A 32 -5.733 -4.150 0.783 1.00 14.05 C ATOM 423 CD1 LEU A 32 -4.917 -2.885 1.043 1.00 54.12 C ATOM 424 CD2 LEU A 32 -4.796 -5.285 0.389 1.00 41.03 C ATOM 0 H LEU A 32 -7.892 -5.967 3.603 1.00 32.32 H new ATOM 0 HA LEU A 32 -5.232 -5.696 2.993 1.00 42.13 H new ATOM 0 HB2 LEU A 32 -7.351 -5.303 1.581 1.00 2.24 H new ATOM 0 HB3 LEU A 32 -7.283 -3.655 2.175 1.00 2.24 H new ATOM 0 HG LEU A 32 -6.407 -3.946 -0.049 1.00 14.05 H new ATOM 0 HD11 LEU A 32 -4.278 -2.681 0.184 1.00 54.12 H new ATOM 0 HD12 LEU A 32 -5.591 -2.043 1.202 1.00 54.12 H new ATOM 0 HD13 LEU A 32 -4.298 -3.027 1.929 1.00 54.12 H new ATOM 0 HD21 LEU A 32 -4.157 -4.961 -0.432 1.00 41.03 H new ATOM 0 HD22 LEU A 32 -4.177 -5.559 1.243 1.00 41.03 H new ATOM 0 HD23 LEU A 32 -5.382 -6.148 0.074 1.00 41.03 H new ATOM 435 N LYS A 33 -6.435 -3.019 4.570 1.00 65.53 N ATOM 436 CA LYS A 33 -6.137 -1.788 5.283 1.00 10.04 C ATOM 437 C LYS A 33 -5.541 -2.108 6.654 1.00 33.31 C ATOM 438 O LYS A 33 -4.619 -1.411 7.085 1.00 42.00 O ATOM 439 CB LYS A 33 -7.433 -0.972 5.387 1.00 52.10 C ATOM 440 CG LYS A 33 -7.188 0.536 5.548 1.00 21.23 C ATOM 441 CD LYS A 33 -8.546 1.252 5.648 1.00 13.05 C ATOM 442 CE LYS A 33 -8.381 2.655 6.236 1.00 54.21 C ATOM 443 NZ LYS A 33 -9.679 3.308 6.499 1.00 22.11 N ATOM 0 H LYS A 33 -7.436 -3.194 4.484 1.00 65.53 H new ATOM 0 HA LYS A 33 -5.394 -1.197 4.749 1.00 10.04 H new ATOM 0 HB2 LYS A 33 -8.035 -1.142 4.494 1.00 52.10 H new ATOM 0 HB3 LYS A 33 -8.014 -1.332 6.236 1.00 52.10 H new ATOM 0 HG2 LYS A 33 -6.593 0.728 6.441 1.00 21.23 H new ATOM 0 HG3 LYS A 33 -6.621 0.919 4.699 1.00 21.23 H new ATOM 0 HD2 LYS A 33 -9.000 1.319 4.659 1.00 13.05 H new ATOM 0 HD3 LYS A 33 -9.224 0.669 6.272 1.00 13.05 H new ATOM 0 HE2 LYS A 33 -7.813 2.593 7.164 1.00 54.21 H new ATOM 0 HE3 LYS A 33 -7.801 3.269 5.548 1.00 54.21 H new ATOM 0 HZ1 LYS A 33 -9.810 4.099 5.837 1.00 22.11 H new ATOM 0 HZ2 LYS A 33 -10.447 2.618 6.371 1.00 22.11 H new ATOM 0 HZ3 LYS A 33 -9.695 3.667 7.475 1.00 22.11 H new ATOM 453 N ASP A 34 -6.006 -3.186 7.297 1.00 3.45 N ATOM 454 CA ASP A 34 -5.488 -3.668 8.582 1.00 32.21 C ATOM 455 C ASP A 34 -4.015 -4.023 8.530 1.00 44.42 C ATOM 456 O ASP A 34 -3.339 -4.002 9.562 1.00 44.42 O ATOM 457 CB ASP A 34 -6.236 -4.923 9.044 1.00 4.15 C ATOM 458 CG ASP A 34 -6.101 -5.133 10.557 1.00 73.33 C ATOM 459 OD1 ASP A 34 -6.872 -4.481 11.301 1.00 13.44 O ATOM 460 OD2 ASP A 34 -5.174 -5.847 11.011 1.00 41.11 O ATOM 0 H ASP A 34 -6.767 -3.758 6.931 1.00 3.45 H new ATOM 0 HA ASP A 34 -5.637 -2.841 9.277 1.00 32.21 H new ATOM 0 HB2 ASP A 34 -7.290 -4.837 8.780 1.00 4.15 H new ATOM 0 HB3 ASP A 34 -5.846 -5.795 8.518 1.00 4.15 H new ATOM 464 N HIS A 35 -3.524 -4.315 7.331 1.00 61.40 N ATOM 465 CA HIS A 35 -2.137 -4.628 7.077 1.00 4.31 C ATOM 466 C HIS A 35 -1.400 -3.439 6.457 1.00 4.02 C ATOM 467 O HIS A 35 -0.281 -3.118 6.858 1.00 44.40 O ATOM 468 CB HIS A 35 -2.094 -5.886 6.183 1.00 72.33 C ATOM 469 CG HIS A 35 -1.077 -6.892 6.637 1.00 10.32 C ATOM 470 ND1 HIS A 35 -1.164 -7.606 7.808 1.00 54.02 N ATOM 471 CD2 HIS A 35 0.061 -7.282 5.989 1.00 14.01 C ATOM 472 CE1 HIS A 35 -0.075 -8.383 7.892 1.00 52.43 C ATOM 473 NE2 HIS A 35 0.685 -8.251 6.787 1.00 14.15 N ATOM 0 H HIS A 35 -4.102 -4.339 6.491 1.00 61.40 H new ATOM 0 HA HIS A 35 -1.616 -4.835 8.012 1.00 4.31 H new ATOM 0 HB2 HIS A 35 -3.079 -6.352 6.173 1.00 72.33 H new ATOM 0 HB3 HIS A 35 -1.872 -5.589 5.158 1.00 72.33 H new ATOM 0 HD2 HIS A 35 0.414 -6.912 5.038 1.00 14.01 H new ATOM 0 HE1 HIS A 35 0.160 -9.025 8.728 1.00 52.43 H new ATOM 0 HE2 HIS A 35 1.545 -8.757 6.573 1.00 14.15 H new ATOM 480 N MET A 36 -2.015 -2.745 5.494 1.00 34.55 N ATOM 481 CA MET A 36 -1.369 -1.666 4.749 1.00 53.44 C ATOM 482 C MET A 36 -0.969 -0.473 5.633 1.00 4.35 C ATOM 483 O MET A 36 -0.074 0.285 5.251 1.00 30.54 O ATOM 484 CB MET A 36 -2.315 -1.274 3.599 1.00 31.41 C ATOM 485 CG MET A 36 -1.672 -0.323 2.600 1.00 74.43 C ATOM 486 SD MET A 36 -1.665 -0.895 0.891 1.00 22.55 S ATOM 487 CE MET A 36 -0.218 0.026 0.323 1.00 41.34 C ATOM 0 H MET A 36 -2.979 -2.919 5.210 1.00 34.55 H new ATOM 0 HA MET A 36 -0.418 -2.015 4.346 1.00 53.44 H new ATOM 0 HB2 MET A 36 -2.638 -2.175 3.078 1.00 31.41 H new ATOM 0 HB3 MET A 36 -3.209 -0.807 4.014 1.00 31.41 H new ATOM 0 HG2 MET A 36 -2.194 0.633 2.644 1.00 74.43 H new ATOM 0 HG3 MET A 36 -0.643 -0.138 2.909 1.00 74.43 H new ATOM 0 HE1 MET A 36 -0.229 0.087 -0.765 1.00 41.34 H new ATOM 0 HE2 MET A 36 -0.239 1.032 0.743 1.00 41.34 H new ATOM 0 HE3 MET A 36 0.689 -0.484 0.648 1.00 41.34 H new ATOM 495 N ARG A 37 -1.568 -0.310 6.820 1.00 11.32 N ATOM 496 CA ARG A 37 -1.282 0.799 7.740 1.00 44.20 C ATOM 497 C ARG A 37 0.202 0.989 8.078 1.00 74.40 C ATOM 498 O ARG A 37 0.604 2.111 8.359 1.00 63.53 O ATOM 499 CB ARG A 37 -2.148 0.647 9.010 1.00 61.54 C ATOM 500 CG ARG A 37 -1.681 -0.496 9.933 1.00 72.34 C ATOM 501 CD ARG A 37 -2.812 -1.310 10.544 1.00 64.20 C ATOM 502 NE ARG A 37 -3.684 -0.617 11.515 1.00 45.04 N ATOM 503 CZ ARG A 37 -4.804 -1.175 11.999 1.00 30.15 C ATOM 504 NH1 ARG A 37 -5.055 -2.453 11.731 1.00 22.34 N ATOM 505 NH2 ARG A 37 -5.665 -0.463 12.716 1.00 30.33 N ATOM 0 H ARG A 37 -2.275 -0.954 7.173 1.00 11.32 H new ATOM 0 HA ARG A 37 -1.549 1.717 7.216 1.00 44.20 H new ATOM 0 HB2 ARG A 37 -2.132 1.584 9.567 1.00 61.54 H new ATOM 0 HB3 ARG A 37 -3.182 0.468 8.717 1.00 61.54 H new ATOM 0 HG2 ARG A 37 -1.034 -1.164 9.365 1.00 72.34 H new ATOM 0 HG3 ARG A 37 -1.077 -0.074 10.737 1.00 72.34 H new ATOM 0 HD2 ARG A 37 -3.437 -1.685 9.733 1.00 64.20 H new ATOM 0 HD3 ARG A 37 -2.377 -2.179 11.038 1.00 64.20 H new ATOM 0 HE ARG A 37 -3.425 0.319 11.828 1.00 45.04 H new ATOM 0 HH11 ARG A 37 -4.401 -2.994 11.165 1.00 22.34 H new ATOM 0 HH12 ARG A 37 -5.902 -2.893 12.091 1.00 22.34 H new ATOM 0 HH21 ARG A 37 -5.479 0.522 12.905 1.00 30.33 H new ATOM 0 HH22 ARG A 37 -6.512 -0.901 13.077 1.00 30.33 H new ATOM 516 N GLU A 38 1.039 -0.049 8.012 1.00 24.15 N ATOM 517 CA GLU A 38 2.348 -0.063 8.671 1.00 22.21 C ATOM 518 C GLU A 38 3.418 0.857 8.051 1.00 65.43 C ATOM 519 O GLU A 38 4.571 0.831 8.487 1.00 23.54 O ATOM 520 CB GLU A 38 2.864 -1.507 8.730 1.00 24.22 C ATOM 521 CG GLU A 38 3.583 -1.738 10.062 1.00 54.00 C ATOM 522 CD GLU A 38 4.227 -3.113 10.171 1.00 45.14 C ATOM 523 OE1 GLU A 38 5.315 -3.318 9.593 1.00 12.04 O ATOM 524 OE2 GLU A 38 3.674 -4.000 10.869 1.00 1.04 O ATOM 0 H GLU A 38 0.828 -0.905 7.499 1.00 24.15 H new ATOM 0 HA GLU A 38 2.180 0.347 9.667 1.00 22.21 H new ATOM 0 HB2 GLU A 38 2.034 -2.206 8.627 1.00 24.22 H new ATOM 0 HB3 GLU A 38 3.544 -1.696 7.900 1.00 24.22 H new ATOM 0 HG2 GLU A 38 4.350 -0.974 10.189 1.00 54.00 H new ATOM 0 HG3 GLU A 38 2.871 -1.613 10.877 1.00 54.00 H new ATOM 529 N ALA A 39 3.079 1.634 7.023 1.00 25.33 N ATOM 530 CA ALA A 39 3.947 2.643 6.424 1.00 65.44 C ATOM 531 C ALA A 39 3.550 4.066 6.846 1.00 11.33 C ATOM 532 O ALA A 39 4.200 5.032 6.436 1.00 54.13 O ATOM 533 CB ALA A 39 3.943 2.459 4.906 1.00 62.53 C ATOM 0 H ALA A 39 2.166 1.576 6.572 1.00 25.33 H new ATOM 0 HA ALA A 39 4.965 2.507 6.790 1.00 65.44 H new ATOM 0 HB1 ALA A 39 4.589 3.208 4.447 1.00 62.53 H new ATOM 0 HB2 ALA A 39 4.310 1.463 4.659 1.00 62.53 H new ATOM 0 HB3 ALA A 39 2.927 2.575 4.528 1.00 62.53 H new ATOM 539 N GLY A 40 2.500 4.226 7.654 1.00 50.02 N ATOM 540 CA GLY A 40 2.050 5.515 8.150 1.00 3.05 C ATOM 541 C GLY A 40 0.611 5.388 8.585 1.00 32.15 C ATOM 542 O GLY A 40 0.343 4.866 9.666 1.00 12.31 O ATOM 0 H GLY A 40 1.933 3.445 7.984 1.00 50.02 H new ATOM 0 HA2 GLY A 40 2.671 5.836 8.986 1.00 3.05 H new ATOM 0 HA3 GLY A 40 2.145 6.273 7.373 1.00 3.05 H new ATOM 546 N ASP A 41 -0.322 5.788 7.722 1.00 21.42 N ATOM 547 CA ASP A 41 -1.718 5.469 7.884 1.00 13.12 C ATOM 548 C ASP A 41 -2.384 5.575 6.511 1.00 12.45 C ATOM 549 O ASP A 41 -1.881 6.203 5.567 1.00 62.52 O ATOM 550 CB ASP A 41 -2.382 6.430 8.891 1.00 31.51 C ATOM 551 CG ASP A 41 -3.543 5.774 9.651 1.00 43.23 C ATOM 552 OD1 ASP A 41 -3.865 4.586 9.387 1.00 32.42 O ATOM 553 OD2 ASP A 41 -4.039 6.379 10.627 1.00 44.23 O ATOM 0 H ASP A 41 -0.118 6.344 6.891 1.00 21.42 H new ATOM 0 HA ASP A 41 -1.832 4.459 8.279 1.00 13.12 H new ATOM 0 HB2 ASP A 41 -1.635 6.777 9.605 1.00 31.51 H new ATOM 0 HB3 ASP A 41 -2.749 7.309 8.362 1.00 31.51 H new ATOM 557 N VAL A 42 -3.558 4.973 6.420 1.00 41.33 N ATOM 558 CA VAL A 42 -4.367 4.839 5.238 1.00 45.01 C ATOM 559 C VAL A 42 -5.793 5.232 5.546 1.00 5.34 C ATOM 560 O VAL A 42 -6.415 4.755 6.492 1.00 63.23 O ATOM 561 CB VAL A 42 -4.175 3.437 4.646 1.00 13.34 C ATOM 562 CG1 VAL A 42 -4.148 2.279 5.613 1.00 64.32 C ATOM 563 CG2 VAL A 42 -5.146 3.112 3.510 1.00 61.32 C ATOM 0 H VAL A 42 -3.994 4.537 7.232 1.00 41.33 H new ATOM 0 HA VAL A 42 -4.053 5.527 4.453 1.00 45.01 H new ATOM 0 HB VAL A 42 -3.160 3.527 4.258 1.00 13.34 H new ATOM 0 HG11 VAL A 42 -4.006 1.349 5.063 1.00 64.32 H new ATOM 0 HG12 VAL A 42 -3.327 2.412 6.318 1.00 64.32 H new ATOM 0 HG13 VAL A 42 -5.091 2.238 6.158 1.00 64.32 H new ATOM 0 HG21 VAL A 42 -4.951 2.105 3.141 1.00 61.32 H new ATOM 0 HG22 VAL A 42 -6.170 3.171 3.879 1.00 61.32 H new ATOM 0 HG23 VAL A 42 -5.010 3.828 2.699 1.00 61.32 H new ATOM 573 N CYS A 43 -6.320 6.104 4.698 1.00 50.43 N ATOM 574 CA CYS A 43 -7.670 6.578 4.829 1.00 50.20 C ATOM 575 C CYS A 43 -8.618 5.614 4.110 1.00 34.51 C ATOM 576 O CYS A 43 -9.732 5.391 4.578 1.00 61.41 O ATOM 577 CB CYS A 43 -7.721 7.999 4.267 1.00 23.44 C ATOM 578 SG CYS A 43 -9.097 8.854 5.071 1.00 34.52 S ATOM 0 H CYS A 43 -5.815 6.496 3.903 1.00 50.43 H new ATOM 0 HA CYS A 43 -7.992 6.612 5.870 1.00 50.20 H new ATOM 0 HB2 CYS A 43 -6.783 8.520 4.457 1.00 23.44 H new ATOM 0 HB3 CYS A 43 -7.861 7.979 3.186 1.00 23.44 H new ATOM 0 HG CYS A 43 -9.174 10.071 4.621 1.00 34.52 H new ATOM 583 N TYR A 44 -8.187 4.977 3.017 1.00 52.40 N ATOM 584 CA TYR A 44 -9.083 4.369 2.039 1.00 73.43 C ATOM 585 C TYR A 44 -8.545 3.012 1.586 1.00 44.44 C ATOM 586 O TYR A 44 -7.365 2.911 1.255 1.00 74.32 O ATOM 587 CB TYR A 44 -9.081 5.318 0.840 1.00 33.55 C ATOM 588 CG TYR A 44 -9.999 4.954 -0.294 1.00 13.11 C ATOM 589 CD1 TYR A 44 -9.599 3.998 -1.248 1.00 32.31 C ATOM 590 CD2 TYR A 44 -11.239 5.597 -0.403 1.00 53.30 C ATOM 591 CE1 TYR A 44 -10.448 3.650 -2.308 1.00 4.03 C ATOM 592 CE2 TYR A 44 -12.084 5.274 -1.471 1.00 44.12 C ATOM 593 CZ TYR A 44 -11.707 4.301 -2.421 1.00 41.42 C ATOM 594 OH TYR A 44 -12.578 4.081 -3.440 1.00 44.04 O ATOM 0 H TYR A 44 -7.199 4.870 2.788 1.00 52.40 H new ATOM 0 HA TYR A 44 -10.077 4.215 2.460 1.00 73.43 H new ATOM 0 HB2 TYR A 44 -9.348 6.315 1.191 1.00 33.55 H new ATOM 0 HB3 TYR A 44 -8.064 5.379 0.452 1.00 33.55 H new ATOM 0 HD1 TYR A 44 -8.630 3.529 -1.162 1.00 32.31 H new ATOM 0 HD2 TYR A 44 -11.539 6.333 0.328 1.00 53.30 H new ATOM 0 HE1 TYR A 44 -10.151 2.900 -3.026 1.00 4.03 H new ATOM 0 HE2 TYR A 44 -13.036 5.775 -1.569 1.00 44.12 H new ATOM 0 HH TYR A 44 -13.377 4.634 -3.313 1.00 44.04 H new ATOM 603 N ALA A 45 -9.398 1.994 1.466 1.00 2.31 N ATOM 604 CA ALA A 45 -9.064 0.710 0.852 1.00 54.21 C ATOM 605 C ALA A 45 -10.265 0.150 0.071 1.00 23.32 C ATOM 606 O ALA A 45 -11.422 0.387 0.437 1.00 34.13 O ATOM 607 CB ALA A 45 -8.625 -0.266 1.950 1.00 65.22 C ATOM 0 H ALA A 45 -10.361 2.041 1.800 1.00 2.31 H new ATOM 0 HA ALA A 45 -8.248 0.848 0.143 1.00 54.21 H new ATOM 0 HB1 ALA A 45 -8.373 -1.228 1.503 1.00 65.22 H new ATOM 0 HB2 ALA A 45 -7.752 0.134 2.465 1.00 65.22 H new ATOM 0 HB3 ALA A 45 -9.438 -0.400 2.664 1.00 65.22 H new ATOM 613 N ASP A 46 -9.993 -0.604 -0.997 1.00 23.23 N ATOM 614 CA ASP A 46 -10.960 -1.194 -1.926 1.00 43.01 C ATOM 615 C ASP A 46 -10.273 -2.327 -2.703 1.00 62.52 C ATOM 616 O ASP A 46 -9.375 -2.055 -3.496 1.00 34.11 O ATOM 617 CB ASP A 46 -11.425 -0.104 -2.899 1.00 63.11 C ATOM 618 CG ASP A 46 -12.527 -0.585 -3.834 1.00 5.12 C ATOM 619 OD1 ASP A 46 -13.575 -1.015 -3.293 1.00 1.03 O ATOM 620 OD2 ASP A 46 -12.439 -0.342 -5.058 1.00 34.52 O ATOM 0 H ASP A 46 -9.032 -0.833 -1.252 1.00 23.23 H new ATOM 0 HA ASP A 46 -11.818 -1.595 -1.386 1.00 43.01 H new ATOM 0 HB2 ASP A 46 -11.784 0.755 -2.332 1.00 63.11 H new ATOM 0 HB3 ASP A 46 -10.575 0.237 -3.490 1.00 63.11 H new ATOM 624 N VAL A 47 -10.568 -3.600 -2.431 1.00 72.51 N ATOM 625 CA VAL A 47 -10.059 -4.702 -3.251 1.00 64.34 C ATOM 626 C VAL A 47 -11.081 -4.982 -4.352 1.00 2.11 C ATOM 627 O VAL A 47 -12.125 -4.335 -4.429 1.00 3.25 O ATOM 628 CB VAL A 47 -9.713 -5.960 -2.421 1.00 45.20 C ATOM 629 CG1 VAL A 47 -8.736 -5.641 -1.270 1.00 5.25 C ATOM 630 CG2 VAL A 47 -10.950 -6.751 -1.981 1.00 51.23 C ATOM 0 H VAL A 47 -11.156 -3.893 -1.651 1.00 72.51 H new ATOM 0 HA VAL A 47 -9.110 -4.409 -3.701 1.00 64.34 H new ATOM 0 HB VAL A 47 -9.179 -6.637 -3.087 1.00 45.20 H new ATOM 0 HG11 VAL A 47 -8.520 -6.553 -0.713 1.00 5.25 H new ATOM 0 HG12 VAL A 47 -7.810 -5.238 -1.680 1.00 5.25 H new ATOM 0 HG13 VAL A 47 -9.187 -4.906 -0.603 1.00 5.25 H new ATOM 0 HG21 VAL A 47 -10.639 -7.621 -1.403 1.00 51.23 H new ATOM 0 HG22 VAL A 47 -11.588 -6.116 -1.366 1.00 51.23 H new ATOM 0 HG23 VAL A 47 -11.504 -7.079 -2.861 1.00 51.23 H new ATOM 640 N TYR A 48 -10.823 -6.002 -5.162 1.00 52.40 N ATOM 641 CA TYR A 48 -11.875 -6.678 -5.891 1.00 1.41 C ATOM 642 C TYR A 48 -11.557 -8.166 -5.949 1.00 25.33 C ATOM 643 O TYR A 48 -10.388 -8.543 -5.907 1.00 50.41 O ATOM 644 CB TYR A 48 -11.984 -6.069 -7.286 1.00 31.22 C ATOM 645 CG TYR A 48 -10.671 -5.878 -8.026 1.00 14.44 C ATOM 646 CD1 TYR A 48 -9.952 -6.980 -8.542 1.00 74.52 C ATOM 647 CD2 TYR A 48 -10.154 -4.571 -8.150 1.00 32.13 C ATOM 648 CE1 TYR A 48 -8.845 -6.733 -9.376 1.00 51.40 C ATOM 649 CE2 TYR A 48 -8.969 -4.337 -8.869 1.00 5.14 C ATOM 650 CZ TYR A 48 -8.363 -5.412 -9.565 1.00 34.54 C ATOM 651 OH TYR A 48 -7.293 -5.196 -10.384 1.00 41.31 O ATOM 0 H TYR A 48 -9.888 -6.376 -5.327 1.00 52.40 H new ATOM 0 HA TYR A 48 -12.836 -6.554 -5.392 1.00 1.41 H new ATOM 0 HB2 TYR A 48 -12.631 -6.705 -7.890 1.00 31.22 H new ATOM 0 HB3 TYR A 48 -12.477 -5.100 -7.202 1.00 31.22 H new ATOM 0 HD1 TYR A 48 -10.246 -7.991 -8.301 1.00 74.52 H new ATOM 0 HD2 TYR A 48 -10.673 -3.744 -7.689 1.00 32.13 H new ATOM 0 HE1 TYR A 48 -8.358 -7.557 -9.877 1.00 51.40 H new ATOM 0 HE2 TYR A 48 -8.527 -3.352 -8.891 1.00 5.14 H new ATOM 0 HH TYR A 48 -7.087 -4.238 -10.408 1.00 41.31 H new ATOM 660 N ARG A 49 -12.609 -8.977 -6.107 1.00 1.24 N ATOM 661 CA ARG A 49 -12.675 -10.395 -6.462 1.00 12.41 C ATOM 662 C ARG A 49 -11.644 -11.207 -5.721 1.00 13.32 C ATOM 663 O ARG A 49 -11.942 -11.713 -4.646 1.00 33.42 O ATOM 664 CB ARG A 49 -12.613 -10.628 -7.974 1.00 52.02 C ATOM 665 CG ARG A 49 -13.567 -9.713 -8.720 1.00 52.22 C ATOM 666 CD ARG A 49 -13.754 -10.248 -10.147 1.00 63.11 C ATOM 667 NE ARG A 49 -13.502 -9.227 -11.168 1.00 40.13 N ATOM 668 CZ ARG A 49 -13.413 -9.454 -12.479 1.00 55.03 C ATOM 669 NH1 ARG A 49 -13.660 -10.662 -12.968 1.00 44.00 N ATOM 670 NH2 ARG A 49 -13.061 -8.466 -13.285 1.00 11.21 N ATOM 0 H ARG A 49 -13.549 -8.606 -5.972 1.00 1.24 H new ATOM 0 HA ARG A 49 -13.654 -10.749 -6.140 1.00 12.41 H new ATOM 0 HB2 ARG A 49 -11.596 -10.460 -8.327 1.00 52.02 H new ATOM 0 HB3 ARG A 49 -12.859 -11.667 -8.193 1.00 52.02 H new ATOM 0 HG2 ARG A 49 -14.527 -9.668 -8.205 1.00 52.22 H new ATOM 0 HG3 ARG A 49 -13.172 -8.697 -8.747 1.00 52.22 H new ATOM 0 HD2 ARG A 49 -13.081 -11.090 -10.307 1.00 63.11 H new ATOM 0 HD3 ARG A 49 -14.770 -10.626 -10.259 1.00 63.11 H new ATOM 0 HE ARG A 49 -13.385 -8.265 -10.850 1.00 40.13 H new ATOM 0 HH11 ARG A 49 -13.920 -11.423 -12.340 1.00 44.00 H new ATOM 0 HH12 ARG A 49 -13.590 -10.830 -13.972 1.00 44.00 H new ATOM 0 HH21 ARG A 49 -12.861 -7.542 -12.902 1.00 11.21 H new ATOM 0 HH22 ARG A 49 -12.990 -8.628 -14.290 1.00 11.21 H new ATOM 681 N ASP A 50 -10.446 -11.263 -6.287 1.00 41.33 N ATOM 682 CA ASP A 50 -9.198 -11.348 -5.586 1.00 14.01 C ATOM 683 C ASP A 50 -8.106 -10.878 -6.536 1.00 51.23 C ATOM 684 O ASP A 50 -8.326 -10.711 -7.743 1.00 30.53 O ATOM 685 CB ASP A 50 -8.857 -12.798 -5.176 1.00 10.12 C ATOM 686 CG ASP A 50 -9.710 -13.431 -4.084 1.00 10.32 C ATOM 687 OD1 ASP A 50 -9.839 -12.805 -3.008 1.00 5.01 O ATOM 688 OD2 ASP A 50 -10.200 -14.561 -4.343 1.00 72.24 O ATOM 0 H ASP A 50 -10.326 -11.249 -7.300 1.00 41.33 H new ATOM 0 HA ASP A 50 -9.270 -10.741 -4.684 1.00 14.01 H new ATOM 0 HB2 ASP A 50 -8.926 -13.425 -6.065 1.00 10.12 H new ATOM 0 HB3 ASP A 50 -7.818 -12.821 -4.849 1.00 10.12 H new ATOM 692 N GLY A 51 -6.891 -10.774 -6.003 1.00 10.35 N ATOM 693 CA GLY A 51 -5.675 -10.735 -6.794 1.00 64.50 C ATOM 694 C GLY A 51 -5.152 -9.326 -7.026 1.00 12.21 C ATOM 695 O GLY A 51 -4.012 -9.186 -7.468 1.00 71.44 O ATOM 0 H GLY A 51 -6.727 -10.714 -4.998 1.00 10.35 H new ATOM 0 HA2 GLY A 51 -4.905 -11.323 -6.293 1.00 64.50 H new ATOM 0 HA3 GLY A 51 -5.862 -11.209 -7.758 1.00 64.50 H new ATOM 699 N THR A 52 -5.897 -8.281 -6.673 1.00 24.52 N ATOM 700 CA THR A 52 -5.397 -6.910 -6.656 1.00 72.32 C ATOM 701 C THR A 52 -6.310 -6.074 -5.741 1.00 22.52 C ATOM 702 O THR A 52 -7.423 -6.501 -5.428 1.00 74.10 O ATOM 703 CB THR A 52 -5.358 -6.325 -8.093 1.00 53.30 C ATOM 704 OG1 THR A 52 -5.806 -7.207 -9.110 1.00 13.24 O ATOM 705 CG2 THR A 52 -3.957 -5.921 -8.542 1.00 30.41 C ATOM 0 H THR A 52 -6.873 -8.364 -6.388 1.00 24.52 H new ATOM 0 HA THR A 52 -4.377 -6.888 -6.272 1.00 72.32 H new ATOM 0 HB THR A 52 -6.029 -5.472 -7.994 1.00 53.30 H new ATOM 0 HG1 THR A 52 -6.586 -6.819 -9.559 1.00 13.24 H new ATOM 0 HG21 THR A 52 -4.001 -5.520 -9.555 1.00 30.41 H new ATOM 0 HG22 THR A 52 -3.564 -5.160 -7.867 1.00 30.41 H new ATOM 0 HG23 THR A 52 -3.304 -6.793 -8.525 1.00 30.41 H new ATOM 713 N GLY A 53 -5.868 -4.882 -5.338 1.00 45.31 N ATOM 714 CA GLY A 53 -6.705 -3.874 -4.700 1.00 22.24 C ATOM 715 C GLY A 53 -6.107 -2.487 -4.906 1.00 51.34 C ATOM 716 O GLY A 53 -4.931 -2.376 -5.259 1.00 72.53 O ATOM 0 H GLY A 53 -4.898 -4.588 -5.450 1.00 45.31 H new ATOM 0 HA2 GLY A 53 -7.712 -3.910 -5.117 1.00 22.24 H new ATOM 0 HA3 GLY A 53 -6.793 -4.085 -3.634 1.00 22.24 H new ATOM 720 N VAL A 54 -6.903 -1.442 -4.693 1.00 12.41 N ATOM 721 CA VAL A 54 -6.545 -0.037 -4.835 1.00 2.25 C ATOM 722 C VAL A 54 -6.849 0.673 -3.507 1.00 5.42 C ATOM 723 O VAL A 54 -7.735 0.267 -2.752 1.00 22.11 O ATOM 724 CB VAL A 54 -7.274 0.548 -6.067 1.00 13.11 C ATOM 725 CG1 VAL A 54 -8.806 0.515 -5.964 1.00 2.22 C ATOM 726 CG2 VAL A 54 -6.839 1.999 -6.329 1.00 31.14 C ATOM 0 H VAL A 54 -7.872 -1.563 -4.399 1.00 12.41 H new ATOM 0 HA VAL A 54 -5.482 0.107 -5.027 1.00 2.25 H new ATOM 0 HB VAL A 54 -6.984 -0.101 -6.894 1.00 13.11 H new ATOM 0 HG11 VAL A 54 -9.241 0.943 -6.867 1.00 2.22 H new ATOM 0 HG12 VAL A 54 -9.141 -0.516 -5.853 1.00 2.22 H new ATOM 0 HG13 VAL A 54 -9.125 1.095 -5.098 1.00 2.22 H new ATOM 0 HG21 VAL A 54 -7.367 2.385 -7.201 1.00 31.14 H new ATOM 0 HG22 VAL A 54 -7.076 2.612 -5.460 1.00 31.14 H new ATOM 0 HG23 VAL A 54 -5.765 2.029 -6.512 1.00 31.14 H new ATOM 736 N VAL A 55 -6.065 1.686 -3.157 1.00 71.40 N ATOM 737 CA VAL A 55 -6.016 2.253 -1.813 1.00 62.34 C ATOM 738 C VAL A 55 -5.807 3.766 -1.946 1.00 21.42 C ATOM 739 O VAL A 55 -5.462 4.247 -3.026 1.00 73.44 O ATOM 740 CB VAL A 55 -4.830 1.536 -1.108 1.00 53.22 C ATOM 741 CG1 VAL A 55 -4.405 2.057 0.268 1.00 13.31 C ATOM 742 CG2 VAL A 55 -5.065 0.029 -0.933 1.00 5.13 C ATOM 0 H VAL A 55 -5.433 2.146 -3.812 1.00 71.40 H new ATOM 0 HA VAL A 55 -6.926 2.109 -1.230 1.00 62.34 H new ATOM 0 HB VAL A 55 -4.028 1.763 -1.810 1.00 53.22 H new ATOM 0 HG11 VAL A 55 -3.569 1.464 0.639 1.00 13.31 H new ATOM 0 HG12 VAL A 55 -4.101 3.100 0.184 1.00 13.31 H new ATOM 0 HG13 VAL A 55 -5.242 1.978 0.962 1.00 13.31 H new ATOM 0 HG21 VAL A 55 -4.204 -0.418 -0.435 1.00 5.13 H new ATOM 0 HG22 VAL A 55 -5.958 -0.132 -0.329 1.00 5.13 H new ATOM 0 HG23 VAL A 55 -5.200 -0.434 -1.910 1.00 5.13 H new ATOM 752 N GLU A 56 -6.005 4.543 -0.882 1.00 31.44 N ATOM 753 CA GLU A 56 -5.549 5.927 -0.798 1.00 32.05 C ATOM 754 C GLU A 56 -4.928 6.116 0.584 1.00 33.43 C ATOM 755 O GLU A 56 -5.600 6.009 1.620 1.00 74.44 O ATOM 756 CB GLU A 56 -6.660 6.942 -1.120 1.00 54.14 C ATOM 757 CG GLU A 56 -6.053 8.268 -1.585 1.00 13.52 C ATOM 758 CD GLU A 56 -7.097 9.379 -1.725 1.00 24.11 C ATOM 759 OE1 GLU A 56 -8.276 9.078 -2.031 1.00 44.20 O ATOM 760 OE2 GLU A 56 -6.721 10.557 -1.544 1.00 30.13 O ATOM 0 H GLU A 56 -6.493 4.224 -0.045 1.00 31.44 H new ATOM 0 HA GLU A 56 -4.797 6.124 -1.562 1.00 32.05 H new ATOM 0 HB2 GLU A 56 -7.313 6.542 -1.896 1.00 54.14 H new ATOM 0 HB3 GLU A 56 -7.277 7.107 -0.237 1.00 54.14 H new ATOM 0 HG2 GLU A 56 -5.288 8.581 -0.875 1.00 13.52 H new ATOM 0 HG3 GLU A 56 -5.556 8.119 -2.544 1.00 13.52 H new ATOM 765 N PHE A 57 -3.606 6.264 0.581 1.00 2.04 N ATOM 766 CA PHE A 57 -2.796 6.619 1.730 1.00 32.12 C ATOM 767 C PHE A 57 -2.908 8.131 1.950 1.00 33.25 C ATOM 768 O PHE A 57 -3.400 8.855 1.090 1.00 31.15 O ATOM 769 CB PHE A 57 -1.352 6.179 1.432 1.00 45.00 C ATOM 770 CG PHE A 57 -0.759 5.208 2.433 1.00 32.31 C ATOM 771 CD1 PHE A 57 -1.352 3.950 2.683 1.00 5.15 C ATOM 772 CD2 PHE A 57 0.439 5.555 3.082 1.00 53.22 C ATOM 773 CE1 PHE A 57 -0.756 3.086 3.621 1.00 2.04 C ATOM 774 CE2 PHE A 57 1.046 4.667 3.986 1.00 34.32 C ATOM 775 CZ PHE A 57 0.415 3.455 4.299 1.00 21.32 C ATOM 0 H PHE A 57 -3.050 6.132 -0.264 1.00 2.04 H new ATOM 0 HA PHE A 57 -3.128 6.125 2.643 1.00 32.12 H new ATOM 0 HB2 PHE A 57 -1.325 5.720 0.444 1.00 45.00 H new ATOM 0 HB3 PHE A 57 -0.719 7.066 1.390 1.00 45.00 H new ATOM 0 HD1 PHE A 57 -2.251 3.655 2.161 1.00 5.15 H new ATOM 0 HD2 PHE A 57 0.897 6.513 2.884 1.00 53.22 H new ATOM 0 HE1 PHE A 57 -1.207 2.125 3.821 1.00 2.04 H new ATOM 0 HE2 PHE A 57 1.995 4.917 4.438 1.00 34.32 H new ATOM 0 HZ PHE A 57 0.829 2.808 5.059 1.00 21.32 H new ATOM 784 N VAL A 58 -2.458 8.631 3.099 1.00 14.44 N ATOM 785 CA VAL A 58 -2.790 10.002 3.503 1.00 51.23 C ATOM 786 C VAL A 58 -1.972 11.083 2.789 1.00 34.02 C ATOM 787 O VAL A 58 -2.446 12.205 2.601 1.00 24.33 O ATOM 788 CB VAL A 58 -2.673 10.134 5.030 1.00 70.13 C ATOM 789 CG1 VAL A 58 -3.786 9.313 5.696 1.00 62.12 C ATOM 790 CG2 VAL A 58 -1.304 9.716 5.595 1.00 62.12 C ATOM 0 H VAL A 58 -1.872 8.120 3.759 1.00 14.44 H new ATOM 0 HA VAL A 58 -3.820 10.178 3.193 1.00 51.23 H new ATOM 0 HB VAL A 58 -2.778 11.195 5.259 1.00 70.13 H new ATOM 0 HG11 VAL A 58 -3.707 9.404 6.779 1.00 62.12 H new ATOM 0 HG12 VAL A 58 -4.757 9.686 5.371 1.00 62.12 H new ATOM 0 HG13 VAL A 58 -3.685 8.266 5.411 1.00 62.12 H new ATOM 0 HG21 VAL A 58 -1.304 9.839 6.678 1.00 62.12 H new ATOM 0 HG22 VAL A 58 -1.112 8.672 5.348 1.00 62.12 H new ATOM 0 HG23 VAL A 58 -0.524 10.341 5.159 1.00 62.12 H new ATOM 800 N ARG A 59 -0.734 10.781 2.399 1.00 13.43 N ATOM 801 CA ARG A 59 0.143 11.711 1.698 1.00 50.50 C ATOM 802 C ARG A 59 1.183 10.943 0.908 1.00 65.04 C ATOM 803 O ARG A 59 1.429 9.765 1.187 1.00 45.10 O ATOM 804 CB ARG A 59 0.801 12.643 2.721 1.00 24.13 C ATOM 805 CG ARG A 59 1.739 11.877 3.664 1.00 10.54 C ATOM 806 CD ARG A 59 1.923 12.617 4.976 1.00 74.20 C ATOM 807 NE ARG A 59 2.849 13.751 4.881 1.00 14.24 N ATOM 808 CZ ARG A 59 3.403 14.306 5.962 1.00 25.15 C ATOM 809 NH1 ARG A 59 3.209 13.782 7.172 1.00 50.33 N ATOM 810 NH2 ARG A 59 4.134 15.400 5.821 1.00 44.24 N ATOM 0 H ARG A 59 -0.308 9.869 2.565 1.00 13.43 H new ATOM 0 HA ARG A 59 -0.433 12.312 0.995 1.00 50.50 H new ATOM 0 HB2 ARG A 59 1.363 13.418 2.199 1.00 24.13 H new ATOM 0 HB3 ARG A 59 0.030 13.146 3.304 1.00 24.13 H new ATOM 0 HG2 ARG A 59 1.333 10.884 3.857 1.00 10.54 H new ATOM 0 HG3 ARG A 59 2.707 11.737 3.183 1.00 10.54 H new ATOM 0 HD2 ARG A 59 0.954 12.977 5.320 1.00 74.20 H new ATOM 0 HD3 ARG A 59 2.290 11.920 5.729 1.00 74.20 H new ATOM 0 HE ARG A 59 3.077 14.127 3.961 1.00 14.24 H new ATOM 0 HH11 ARG A 59 2.632 12.948 7.280 1.00 50.33 H new ATOM 0 HH12 ARG A 59 3.638 14.215 7.990 1.00 50.33 H new ATOM 0 HH21 ARG A 59 4.268 15.808 4.896 1.00 44.24 H new ATOM 0 HH22 ARG A 59 4.563 15.835 6.637 1.00 44.24 H new ATOM 821 N LYS A 60 1.842 11.628 -0.025 1.00 1.15 N ATOM 822 CA LYS A 60 2.909 11.036 -0.812 1.00 2.22 C ATOM 823 C LYS A 60 4.065 10.593 0.059 1.00 63.41 C ATOM 824 O LYS A 60 4.711 9.623 -0.312 1.00 52.11 O ATOM 825 CB LYS A 60 3.385 12.024 -1.880 1.00 2.33 C ATOM 826 CG LYS A 60 4.527 11.458 -2.741 1.00 22.11 C ATOM 827 CD LYS A 60 4.561 12.082 -4.139 1.00 1.35 C ATOM 828 CE LYS A 60 3.921 11.147 -5.170 1.00 24.02 C ATOM 829 NZ LYS A 60 4.028 11.665 -6.546 1.00 21.04 N ATOM 0 H LYS A 60 1.649 12.604 -0.252 1.00 1.15 H new ATOM 0 HA LYS A 60 2.512 10.147 -1.303 1.00 2.22 H new ATOM 0 HB2 LYS A 60 2.547 12.289 -2.524 1.00 2.33 H new ATOM 0 HB3 LYS A 60 3.719 12.942 -1.397 1.00 2.33 H new ATOM 0 HG2 LYS A 60 5.479 11.637 -2.242 1.00 22.11 H new ATOM 0 HG3 LYS A 60 4.412 10.378 -2.830 1.00 22.11 H new ATOM 0 HD2 LYS A 60 4.033 13.035 -4.129 1.00 1.35 H new ATOM 0 HD3 LYS A 60 5.592 12.292 -4.423 1.00 1.35 H new ATOM 0 HE2 LYS A 60 4.400 10.169 -5.115 1.00 24.02 H new ATOM 0 HE3 LYS A 60 2.870 11.002 -4.921 1.00 24.02 H new ATOM 0 HZ1 LYS A 60 3.580 10.996 -7.205 1.00 21.04 H new ATOM 0 HZ2 LYS A 60 3.549 12.586 -6.609 1.00 21.04 H new ATOM 0 HZ3 LYS A 60 5.031 11.779 -6.797 1.00 21.04 H new ATOM 839 N GLU A 61 4.360 11.255 1.170 1.00 1.24 N ATOM 840 CA GLU A 61 5.542 10.916 1.964 1.00 23.25 C ATOM 841 C GLU A 61 5.420 9.486 2.485 1.00 53.41 C ATOM 842 O GLU A 61 6.307 8.656 2.278 1.00 72.42 O ATOM 843 CB GLU A 61 5.739 11.923 3.107 1.00 24.13 C ATOM 844 CG GLU A 61 5.823 13.402 2.681 1.00 33.22 C ATOM 845 CD GLU A 61 6.162 13.634 1.199 1.00 72.34 C ATOM 846 OE1 GLU A 61 7.223 13.169 0.709 1.00 51.44 O ATOM 847 OE2 GLU A 61 5.290 14.176 0.483 1.00 43.51 O ATOM 0 H GLU A 61 3.804 12.025 1.543 1.00 1.24 H new ATOM 0 HA GLU A 61 6.427 10.974 1.331 1.00 23.25 H new ATOM 0 HB2 GLU A 61 4.915 11.812 3.812 1.00 24.13 H new ATOM 0 HB3 GLU A 61 6.653 11.665 3.642 1.00 24.13 H new ATOM 0 HG2 GLU A 61 4.869 13.882 2.899 1.00 33.22 H new ATOM 0 HG3 GLU A 61 6.577 13.898 3.292 1.00 33.22 H new ATOM 852 N ASP A 62 4.291 9.204 3.120 1.00 31.02 N ATOM 853 CA ASP A 62 3.999 7.950 3.797 1.00 42.53 C ATOM 854 C ASP A 62 3.764 6.872 2.748 1.00 24.43 C ATOM 855 O ASP A 62 4.283 5.763 2.862 1.00 23.13 O ATOM 856 CB ASP A 62 2.766 8.145 4.690 1.00 43.34 C ATOM 857 CG ASP A 62 3.056 9.080 5.874 1.00 61.22 C ATOM 858 OD1 ASP A 62 3.793 10.077 5.723 1.00 34.15 O ATOM 859 OD2 ASP A 62 2.575 8.803 6.993 1.00 52.31 O ATOM 0 H ASP A 62 3.522 9.871 3.179 1.00 31.02 H new ATOM 0 HA ASP A 62 4.833 7.641 4.428 1.00 42.53 H new ATOM 0 HB2 ASP A 62 1.949 8.555 4.096 1.00 43.34 H new ATOM 0 HB3 ASP A 62 2.433 7.177 5.065 1.00 43.34 H new ATOM 863 N MET A 63 3.055 7.229 1.669 1.00 23.31 N ATOM 864 CA MET A 63 2.921 6.391 0.487 1.00 4.35 C ATOM 865 C MET A 63 4.299 5.961 -0.006 1.00 23.14 C ATOM 866 O MET A 63 4.534 4.778 -0.212 1.00 11.21 O ATOM 867 CB MET A 63 2.157 7.152 -0.602 1.00 63.31 C ATOM 868 CG MET A 63 2.311 6.456 -1.959 1.00 65.04 C ATOM 869 SD MET A 63 1.298 7.091 -3.313 1.00 44.41 S ATOM 870 CE MET A 63 2.381 8.414 -3.884 1.00 30.22 C ATOM 0 H MET A 63 2.557 8.116 1.599 1.00 23.31 H new ATOM 0 HA MET A 63 2.357 5.493 0.739 1.00 4.35 H new ATOM 0 HB2 MET A 63 1.101 7.214 -0.337 1.00 63.31 H new ATOM 0 HB3 MET A 63 2.529 8.174 -0.668 1.00 63.31 H new ATOM 0 HG2 MET A 63 3.357 6.519 -2.258 1.00 65.04 H new ATOM 0 HG3 MET A 63 2.080 5.399 -1.828 1.00 65.04 H new ATOM 0 HE1 MET A 63 2.037 8.773 -4.854 1.00 30.22 H new ATOM 0 HE2 MET A 63 2.363 9.234 -3.167 1.00 30.22 H new ATOM 0 HE3 MET A 63 3.399 8.036 -3.977 1.00 30.22 H new ATOM 878 N THR A 64 5.202 6.909 -0.241 1.00 54.40 N ATOM 879 CA THR A 64 6.530 6.589 -0.743 1.00 25.13 C ATOM 880 C THR A 64 7.210 5.576 0.184 1.00 42.24 C ATOM 881 O THR A 64 7.696 4.565 -0.315 1.00 10.51 O ATOM 882 CB THR A 64 7.365 7.857 -0.961 1.00 50.34 C ATOM 883 OG1 THR A 64 6.664 8.779 -1.769 1.00 22.21 O ATOM 884 CG2 THR A 64 8.663 7.541 -1.702 1.00 21.12 C ATOM 0 H THR A 64 5.036 7.904 -0.091 1.00 54.40 H new ATOM 0 HA THR A 64 6.438 6.121 -1.723 1.00 25.13 H new ATOM 0 HB THR A 64 7.571 8.268 0.027 1.00 50.34 H new ATOM 0 HG1 THR A 64 6.182 9.414 -1.199 1.00 22.21 H new ATOM 0 HG21 THR A 64 9.234 8.459 -1.842 1.00 21.12 H new ATOM 0 HG22 THR A 64 9.252 6.833 -1.119 1.00 21.12 H new ATOM 0 HG23 THR A 64 8.430 7.106 -2.674 1.00 21.12 H new ATOM 892 N TYR A 65 7.199 5.772 1.508 1.00 43.34 N ATOM 893 CA TYR A 65 7.790 4.818 2.452 1.00 45.04 C ATOM 894 C TYR A 65 7.176 3.416 2.318 1.00 2.33 C ATOM 895 O TYR A 65 7.869 2.428 2.542 1.00 61.20 O ATOM 896 CB TYR A 65 7.659 5.362 3.884 1.00 5.03 C ATOM 897 CG TYR A 65 8.290 4.519 4.982 1.00 22.33 C ATOM 898 CD1 TYR A 65 7.568 3.449 5.539 1.00 50.21 C ATOM 899 CD2 TYR A 65 9.563 4.838 5.494 1.00 10.42 C ATOM 900 CE1 TYR A 65 8.086 2.717 6.621 1.00 12.42 C ATOM 901 CE2 TYR A 65 10.107 4.089 6.556 1.00 5.05 C ATOM 902 CZ TYR A 65 9.360 3.040 7.142 1.00 71.51 C ATOM 903 OH TYR A 65 9.876 2.338 8.189 1.00 44.33 O ATOM 0 H TYR A 65 6.783 6.591 1.952 1.00 43.34 H new ATOM 0 HA TYR A 65 8.848 4.709 2.213 1.00 45.04 H new ATOM 0 HB2 TYR A 65 8.106 6.356 3.915 1.00 5.03 H new ATOM 0 HB3 TYR A 65 6.599 5.482 4.110 1.00 5.03 H new ATOM 0 HD1 TYR A 65 6.603 3.186 5.130 1.00 50.21 H new ATOM 0 HD2 TYR A 65 10.123 5.659 5.071 1.00 10.42 H new ATOM 0 HE1 TYR A 65 7.513 1.910 7.053 1.00 12.42 H new ATOM 0 HE2 TYR A 65 11.097 4.316 6.924 1.00 5.05 H new ATOM 0 HH TYR A 65 10.760 2.693 8.417 1.00 44.33 H new ATOM 912 N ALA A 66 5.920 3.303 1.887 1.00 72.23 N ATOM 913 CA ALA A 66 5.236 2.033 1.657 1.00 62.11 C ATOM 914 C ALA A 66 5.910 1.301 0.495 1.00 52.24 C ATOM 915 O ALA A 66 6.232 0.126 0.601 1.00 43.43 O ATOM 916 CB ALA A 66 3.743 2.253 1.382 1.00 65.30 C ATOM 0 H ALA A 66 5.336 4.114 1.683 1.00 72.23 H new ATOM 0 HA ALA A 66 5.310 1.419 2.555 1.00 62.11 H new ATOM 0 HB1 ALA A 66 3.258 1.291 1.214 1.00 65.30 H new ATOM 0 HB2 ALA A 66 3.284 2.746 2.239 1.00 65.30 H new ATOM 0 HB3 ALA A 66 3.624 2.878 0.497 1.00 65.30 H new ATOM 922 N VAL A 67 6.212 2.003 -0.595 1.00 53.34 N ATOM 923 CA VAL A 67 6.897 1.426 -1.756 1.00 12.45 C ATOM 924 C VAL A 67 8.329 0.989 -1.385 1.00 25.32 C ATOM 925 O VAL A 67 8.926 0.153 -2.066 1.00 30.52 O ATOM 926 CB VAL A 67 6.893 2.443 -2.922 1.00 41.33 C ATOM 927 CG1 VAL A 67 7.304 1.805 -4.260 1.00 21.04 C ATOM 928 CG2 VAL A 67 5.516 3.083 -3.155 1.00 3.25 C ATOM 0 H VAL A 67 5.989 2.993 -0.701 1.00 53.34 H new ATOM 0 HA VAL A 67 6.363 0.533 -2.080 1.00 12.45 H new ATOM 0 HB VAL A 67 7.615 3.199 -2.613 1.00 41.33 H new ATOM 0 HG11 VAL A 67 7.285 2.561 -5.045 1.00 21.04 H new ATOM 0 HG12 VAL A 67 8.311 1.397 -4.174 1.00 21.04 H new ATOM 0 HG13 VAL A 67 6.608 1.004 -4.510 1.00 21.04 H new ATOM 0 HG21 VAL A 67 5.578 3.787 -3.985 1.00 3.25 H new ATOM 0 HG22 VAL A 67 4.789 2.306 -3.391 1.00 3.25 H new ATOM 0 HG23 VAL A 67 5.203 3.611 -2.254 1.00 3.25 H new ATOM 938 N ARG A 68 8.908 1.546 -0.316 1.00 74.12 N ATOM 939 CA ARG A 68 10.270 1.239 0.118 1.00 74.41 C ATOM 940 C ARG A 68 10.285 0.100 1.137 1.00 53.33 C ATOM 941 O ARG A 68 11.133 -0.784 1.045 1.00 5.04 O ATOM 942 CB ARG A 68 10.937 2.500 0.693 1.00 64.20 C ATOM 943 CG ARG A 68 10.939 3.670 -0.305 1.00 24.33 C ATOM 944 CD ARG A 68 11.744 4.882 0.178 1.00 31.45 C ATOM 945 NE ARG A 68 11.873 5.892 -0.889 1.00 22.05 N ATOM 946 CZ ARG A 68 12.744 6.907 -0.921 1.00 51.41 C ATOM 947 NH1 ARG A 68 13.577 7.143 0.086 1.00 62.42 N ATOM 948 NH2 ARG A 68 12.770 7.697 -1.984 1.00 42.32 N ATOM 0 H ARG A 68 8.437 2.230 0.277 1.00 74.12 H new ATOM 0 HA ARG A 68 10.840 0.907 -0.750 1.00 74.41 H new ATOM 0 HB2 ARG A 68 10.415 2.802 1.601 1.00 64.20 H new ATOM 0 HB3 ARG A 68 11.963 2.267 0.978 1.00 64.20 H new ATOM 0 HG2 ARG A 68 11.349 3.327 -1.255 1.00 24.33 H new ATOM 0 HG3 ARG A 68 9.911 3.978 -0.494 1.00 24.33 H new ATOM 0 HD2 ARG A 68 11.255 5.325 1.046 1.00 31.45 H new ATOM 0 HD3 ARG A 68 12.734 4.560 0.500 1.00 31.45 H new ATOM 0 HE ARG A 68 11.235 5.808 -1.681 1.00 22.05 H new ATOM 0 HH11 ARG A 68 13.563 6.543 0.911 1.00 62.42 H new ATOM 0 HH12 ARG A 68 14.231 7.924 0.035 1.00 62.42 H new ATOM 0 HH21 ARG A 68 12.132 7.527 -2.762 1.00 42.32 H new ATOM 0 HH22 ARG A 68 13.428 8.476 -2.025 1.00 42.32 H new ATOM 959 N LYS A 69 9.376 0.113 2.112 1.00 31.42 N ATOM 960 CA LYS A 69 9.433 -0.703 3.326 1.00 51.04 C ATOM 961 C LYS A 69 8.291 -1.726 3.385 1.00 22.35 C ATOM 962 O LYS A 69 8.352 -2.673 4.164 1.00 50.32 O ATOM 963 CB LYS A 69 9.377 0.263 4.525 1.00 32.44 C ATOM 964 CG LYS A 69 9.947 -0.289 5.839 1.00 63.32 C ATOM 965 CD LYS A 69 11.480 -0.225 5.925 1.00 44.20 C ATOM 966 CE LYS A 69 11.968 -0.379 7.374 1.00 10.13 C ATOM 967 NZ LYS A 69 11.873 -1.753 7.909 1.00 63.44 N ATOM 0 H LYS A 69 8.551 0.712 2.078 1.00 31.42 H new ATOM 0 HA LYS A 69 10.354 -1.285 3.340 1.00 51.04 H new ATOM 0 HB2 LYS A 69 9.921 1.171 4.265 1.00 32.44 H new ATOM 0 HB3 LYS A 69 8.339 0.550 4.691 1.00 32.44 H new ATOM 0 HG2 LYS A 69 9.522 0.271 6.672 1.00 63.32 H new ATOM 0 HG3 LYS A 69 9.629 -1.325 5.956 1.00 63.32 H new ATOM 0 HD2 LYS A 69 11.914 -1.012 5.308 1.00 44.20 H new ATOM 0 HD3 LYS A 69 11.829 0.725 5.521 1.00 44.20 H new ATOM 0 HE2 LYS A 69 13.006 -0.051 7.431 1.00 10.13 H new ATOM 0 HE3 LYS A 69 11.388 0.287 8.012 1.00 10.13 H new ATOM 0 HZ1 LYS A 69 12.221 -1.769 8.889 1.00 63.44 H new ATOM 0 HZ2 LYS A 69 10.881 -2.066 7.889 1.00 63.44 H new ATOM 0 HZ3 LYS A 69 12.449 -2.393 7.326 1.00 63.44 H new ATOM 977 N LEU A 70 7.251 -1.566 2.569 1.00 31.13 N ATOM 978 CA LEU A 70 5.999 -2.321 2.598 1.00 54.33 C ATOM 979 C LEU A 70 5.776 -2.970 1.224 1.00 51.41 C ATOM 980 O LEU A 70 4.648 -3.308 0.887 1.00 63.30 O ATOM 981 CB LEU A 70 4.839 -1.374 3.020 1.00 53.34 C ATOM 982 CG LEU A 70 3.672 -1.931 3.868 1.00 50.41 C ATOM 983 CD1 LEU A 70 2.840 -3.033 3.202 1.00 14.14 C ATOM 984 CD2 LEU A 70 4.175 -2.422 5.230 1.00 1.04 C ATOM 0 H LEU A 70 7.260 -0.866 1.827 1.00 31.13 H new ATOM 0 HA LEU A 70 6.039 -3.124 3.334 1.00 54.33 H new ATOM 0 HB2 LEU A 70 5.279 -0.545 3.574 1.00 53.34 H new ATOM 0 HB3 LEU A 70 4.411 -0.956 2.109 1.00 53.34 H new ATOM 0 HG LEU A 70 2.997 -1.083 3.986 1.00 50.41 H new ATOM 0 HD11 LEU A 70 2.049 -3.353 3.881 1.00 14.14 H new ATOM 0 HD12 LEU A 70 2.396 -2.649 2.283 1.00 14.14 H new ATOM 0 HD13 LEU A 70 3.482 -3.882 2.968 1.00 14.14 H new ATOM 0 HD21 LEU A 70 3.337 -2.809 5.809 1.00 1.04 H new ATOM 0 HD22 LEU A 70 4.911 -3.213 5.083 1.00 1.04 H new ATOM 0 HD23 LEU A 70 4.636 -1.593 5.768 1.00 1.04 H new ATOM 995 N ASP A 71 6.819 -3.176 0.408 1.00 3.32 N ATOM 996 CA ASP A 71 6.705 -3.808 -0.914 1.00 2.35 C ATOM 997 C ASP A 71 7.386 -5.184 -0.923 1.00 72.42 C ATOM 998 O ASP A 71 8.278 -5.444 -0.110 1.00 14.25 O ATOM 999 CB ASP A 71 7.236 -2.849 -1.993 1.00 5.31 C ATOM 1000 CG ASP A 71 6.969 -3.319 -3.426 1.00 1.12 C ATOM 1001 OD1 ASP A 71 6.098 -4.191 -3.639 1.00 70.44 O ATOM 1002 OD2 ASP A 71 7.597 -2.765 -4.359 1.00 62.34 O ATOM 0 H ASP A 71 7.773 -2.907 0.649 1.00 3.32 H new ATOM 0 HA ASP A 71 5.657 -3.998 -1.146 1.00 2.35 H new ATOM 0 HB2 ASP A 71 6.779 -1.869 -1.851 1.00 5.31 H new ATOM 0 HB3 ASP A 71 8.310 -2.723 -1.856 1.00 5.31 H new ATOM 1006 N ASN A 72 6.950 -6.086 -1.816 1.00 72.33 N ATOM 1007 CA ASN A 72 7.299 -7.506 -1.879 1.00 10.35 C ATOM 1008 C ASN A 72 7.246 -8.180 -0.504 1.00 72.42 C ATOM 1009 O ASN A 72 8.125 -8.981 -0.181 1.00 41.02 O ATOM 1010 CB ASN A 72 8.572 -7.781 -2.708 1.00 5.22 C ATOM 1011 CG ASN A 72 9.806 -6.971 -2.334 1.00 52.21 C ATOM 1012 OD1 ASN A 72 9.911 -5.806 -2.714 1.00 24.45 O ATOM 1013 ND2 ASN A 72 10.813 -7.551 -1.709 1.00 5.33 N ATOM 0 H ASN A 72 6.303 -5.822 -2.559 1.00 72.33 H new ATOM 0 HA ASN A 72 6.517 -8.005 -2.451 1.00 10.35 H new ATOM 0 HB2 ASN A 72 8.817 -8.839 -2.619 1.00 5.22 H new ATOM 0 HB3 ASN A 72 8.344 -7.594 -3.757 1.00 5.22 H new ATOM 0 HD21 ASN A 72 11.676 -7.033 -1.542 1.00 5.33 H new ATOM 0 HD22 ASN A 72 10.729 -8.517 -1.393 1.00 5.33 H new ATOM 1019 N THR A 73 6.232 -7.874 0.311 1.00 42.32 N ATOM 1020 CA THR A 73 6.067 -8.404 1.668 1.00 44.21 C ATOM 1021 C THR A 73 5.135 -9.620 1.691 1.00 54.44 C ATOM 1022 O THR A 73 4.472 -9.935 0.698 1.00 30.45 O ATOM 1023 CB THR A 73 5.546 -7.308 2.623 1.00 21.45 C ATOM 1024 OG1 THR A 73 4.209 -6.909 2.335 1.00 13.42 O ATOM 1025 CG2 THR A 73 6.428 -6.062 2.595 1.00 34.54 C ATOM 0 H THR A 73 5.485 -7.235 0.039 1.00 42.32 H new ATOM 0 HA THR A 73 7.048 -8.731 2.012 1.00 44.21 H new ATOM 0 HB THR A 73 5.574 -7.764 3.613 1.00 21.45 H new ATOM 0 HG1 THR A 73 3.588 -7.606 2.633 1.00 13.42 H new ATOM 0 HG21 THR A 73 6.026 -5.316 3.281 1.00 34.54 H new ATOM 0 HG22 THR A 73 7.441 -6.326 2.899 1.00 34.54 H new ATOM 0 HG23 THR A 73 6.448 -5.653 1.585 1.00 34.54 H new ATOM 1033 N LYS A 74 4.995 -10.243 2.867 1.00 3.22 N ATOM 1034 CA LYS A 74 3.851 -11.097 3.187 1.00 14.42 C ATOM 1035 C LYS A 74 2.569 -10.243 3.240 1.00 2.31 C ATOM 1036 O LYS A 74 2.649 -9.010 3.207 1.00 30.13 O ATOM 1037 CB LYS A 74 4.113 -11.773 4.549 1.00 12.44 C ATOM 1038 CG LYS A 74 3.411 -13.131 4.742 1.00 22.14 C ATOM 1039 CD LYS A 74 4.362 -14.345 4.665 1.00 42.12 C ATOM 1040 CE LYS A 74 4.090 -15.336 3.527 1.00 51.33 C ATOM 1041 NZ LYS A 74 4.283 -14.788 2.176 1.00 34.55 N ATOM 0 H LYS A 74 5.675 -10.167 3.624 1.00 3.22 H new ATOM 0 HA LYS A 74 3.720 -11.863 2.423 1.00 14.42 H new ATOM 0 HB2 LYS A 74 5.187 -11.915 4.668 1.00 12.44 H new ATOM 0 HB3 LYS A 74 3.791 -11.098 5.342 1.00 12.44 H new ATOM 0 HG2 LYS A 74 2.910 -13.135 5.710 1.00 22.14 H new ATOM 0 HG3 LYS A 74 2.637 -13.240 3.982 1.00 22.14 H new ATOM 0 HD2 LYS A 74 5.383 -13.977 4.564 1.00 42.12 H new ATOM 0 HD3 LYS A 74 4.310 -14.884 5.611 1.00 42.12 H new ATOM 0 HE2 LYS A 74 4.744 -16.199 3.651 1.00 51.33 H new ATOM 0 HE3 LYS A 74 3.065 -15.697 3.615 1.00 51.33 H new ATOM 0 HZ1 LYS A 74 4.363 -15.568 1.493 1.00 34.55 H new ATOM 0 HZ2 LYS A 74 3.470 -14.190 1.924 1.00 34.55 H new ATOM 0 HZ3 LYS A 74 5.152 -14.217 2.154 1.00 34.55 H new ATOM 1051 N PHE A 75 1.404 -10.887 3.354 1.00 72.21 N ATOM 1052 CA PHE A 75 0.132 -10.264 3.699 1.00 70.44 C ATOM 1053 C PHE A 75 -0.750 -11.281 4.418 1.00 73.30 C ATOM 1054 O PHE A 75 -0.962 -12.361 3.863 1.00 74.20 O ATOM 1055 CB PHE A 75 -0.549 -9.771 2.419 1.00 31.24 C ATOM 1056 CG PHE A 75 -1.947 -9.231 2.604 1.00 52.00 C ATOM 1057 CD1 PHE A 75 -2.157 -7.921 3.060 1.00 50.13 C ATOM 1058 CD2 PHE A 75 -3.045 -10.074 2.373 1.00 64.21 C ATOM 1059 CE1 PHE A 75 -3.457 -7.498 3.365 1.00 64.20 C ATOM 1060 CE2 PHE A 75 -4.355 -9.623 2.601 1.00 34.14 C ATOM 1061 CZ PHE A 75 -4.558 -8.339 3.127 1.00 63.11 C ATOM 0 H PHE A 75 1.322 -11.892 3.202 1.00 72.21 H new ATOM 0 HA PHE A 75 0.297 -9.414 4.361 1.00 70.44 H new ATOM 0 HB2 PHE A 75 0.069 -8.991 1.974 1.00 31.24 H new ATOM 0 HB3 PHE A 75 -0.586 -10.594 1.705 1.00 31.24 H new ATOM 0 HD1 PHE A 75 -1.323 -7.244 3.175 1.00 50.13 H new ATOM 0 HD2 PHE A 75 -2.881 -11.080 2.016 1.00 64.21 H new ATOM 0 HE1 PHE A 75 -3.615 -6.516 3.787 1.00 64.20 H new ATOM 0 HE2 PHE A 75 -5.198 -10.259 2.374 1.00 34.14 H new ATOM 0 HZ PHE A 75 -5.558 -7.997 3.349 1.00 63.11 H new ATOM 1070 N ARG A 76 -1.250 -10.993 5.625 1.00 11.25 N ATOM 1071 CA ARG A 76 -2.149 -11.931 6.306 1.00 34.44 C ATOM 1072 C ARG A 76 -3.506 -11.979 5.601 1.00 14.12 C ATOM 1073 O ARG A 76 -3.992 -10.951 5.144 1.00 4.41 O ATOM 1074 CB ARG A 76 -2.313 -11.592 7.797 1.00 43.32 C ATOM 1075 CG ARG A 76 -1.043 -11.830 8.633 1.00 21.13 C ATOM 1076 CD ARG A 76 -1.291 -11.595 10.132 1.00 1.22 C ATOM 1077 NE ARG A 76 -1.912 -12.762 10.776 1.00 24.11 N ATOM 1078 CZ ARG A 76 -2.369 -12.861 12.030 1.00 5.31 C ATOM 1079 NH1 ARG A 76 -2.307 -11.840 12.873 1.00 25.43 N ATOM 1080 NH2 ARG A 76 -2.897 -14.006 12.450 1.00 43.33 N ATOM 0 H ARG A 76 -1.053 -10.136 6.142 1.00 11.25 H new ATOM 0 HA ARG A 76 -1.694 -12.920 6.253 1.00 34.44 H new ATOM 0 HB2 ARG A 76 -2.608 -10.547 7.892 1.00 43.32 H new ATOM 0 HB3 ARG A 76 -3.125 -12.191 8.209 1.00 43.32 H new ATOM 0 HG2 ARG A 76 -0.693 -12.851 8.479 1.00 21.13 H new ATOM 0 HG3 ARG A 76 -0.251 -11.165 8.287 1.00 21.13 H new ATOM 0 HD2 ARG A 76 -0.346 -11.369 10.625 1.00 1.22 H new ATOM 0 HD3 ARG A 76 -1.934 -10.724 10.261 1.00 1.22 H new ATOM 0 HE ARG A 76 -2.006 -13.597 10.197 1.00 24.11 H new ATOM 0 HH11 ARG A 76 -1.904 -10.953 12.571 1.00 25.43 H new ATOM 0 HH12 ARG A 76 -2.662 -11.941 13.824 1.00 25.43 H new ATOM 0 HH21 ARG A 76 -2.953 -14.804 11.818 1.00 43.33 H new ATOM 0 HH22 ARG A 76 -3.247 -14.086 13.405 1.00 43.33 H new ATOM 1091 N SER A 77 -4.114 -13.159 5.517 1.00 65.20 N ATOM 1092 CA SER A 77 -5.436 -13.410 4.944 1.00 24.45 C ATOM 1093 C SER A 77 -6.383 -13.746 6.100 1.00 24.44 C ATOM 1094 O SER A 77 -5.976 -13.654 7.264 1.00 52.14 O ATOM 1095 CB SER A 77 -5.208 -14.602 3.999 1.00 2.24 C ATOM 1096 OG SER A 77 -6.266 -15.014 3.173 1.00 10.02 O ATOM 0 H SER A 77 -3.676 -14.012 5.865 1.00 65.20 H new ATOM 0 HA SER A 77 -5.877 -12.573 4.403 1.00 24.45 H new ATOM 0 HB2 SER A 77 -4.361 -14.359 3.357 1.00 2.24 H new ATOM 0 HB3 SER A 77 -4.911 -15.456 4.608 1.00 2.24 H new ATOM 0 HG SER A 77 -5.982 -15.784 2.637 1.00 10.02 H new ATOM 1101 N HIS A 78 -7.609 -14.193 5.822 1.00 22.21 N ATOM 1102 CA HIS A 78 -8.507 -14.689 6.869 1.00 30.31 C ATOM 1103 C HIS A 78 -8.537 -16.222 6.968 1.00 32.14 C ATOM 1104 O HIS A 78 -9.200 -16.762 7.857 1.00 71.24 O ATOM 1105 CB HIS A 78 -9.910 -14.081 6.723 1.00 3.42 C ATOM 1106 CG HIS A 78 -10.434 -13.609 8.057 1.00 13.41 C ATOM 1107 ND1 HIS A 78 -10.208 -12.364 8.597 1.00 50.23 N ATOM 1108 CD2 HIS A 78 -11.144 -14.340 8.972 1.00 34.31 C ATOM 1109 CE1 HIS A 78 -10.783 -12.337 9.810 1.00 34.51 C ATOM 1110 NE2 HIS A 78 -11.364 -13.522 10.092 1.00 64.13 N ATOM 0 H HIS A 78 -8.003 -14.222 4.882 1.00 22.21 H new ATOM 0 HA HIS A 78 -8.098 -14.352 7.821 1.00 30.31 H new ATOM 0 HB2 HIS A 78 -9.877 -13.245 6.024 1.00 3.42 H new ATOM 0 HB3 HIS A 78 -10.590 -14.822 6.302 1.00 3.42 H new ATOM 0 HD1 HIS A 78 -9.696 -11.600 8.156 1.00 50.23 H new ATOM 0 HD2 HIS A 78 -11.475 -15.361 8.854 1.00 34.31 H new ATOM 0 HE1 HIS A 78 -10.781 -11.483 10.471 1.00 34.51 H new ATOM 1117 N GLU A 79 -7.833 -16.947 6.095 1.00 11.45 N ATOM 1118 CA GLU A 79 -7.923 -18.393 5.963 1.00 4.44 C ATOM 1119 C GLU A 79 -6.692 -19.089 6.559 1.00 44.44 C ATOM 1120 O GLU A 79 -6.143 -20.029 5.989 1.00 62.44 O ATOM 1121 CB GLU A 79 -8.215 -18.734 4.492 1.00 21.15 C ATOM 1122 CG GLU A 79 -9.217 -19.881 4.379 1.00 24.51 C ATOM 1123 CD GLU A 79 -8.672 -21.210 4.907 1.00 51.42 C ATOM 1124 OE1 GLU A 79 -8.813 -21.500 6.122 1.00 11.02 O ATOM 1125 OE2 GLU A 79 -8.075 -21.973 4.116 1.00 10.42 O ATOM 0 H GLU A 79 -7.168 -16.527 5.445 1.00 11.45 H new ATOM 0 HA GLU A 79 -8.753 -18.785 6.551 1.00 4.44 H new ATOM 0 HB2 GLU A 79 -8.607 -17.854 3.983 1.00 21.15 H new ATOM 0 HB3 GLU A 79 -7.288 -19.007 3.988 1.00 21.15 H new ATOM 0 HG2 GLU A 79 -10.121 -19.621 4.930 1.00 24.51 H new ATOM 0 HG3 GLU A 79 -9.505 -20.003 3.335 1.00 24.51 H new ATOM 1130 N GLY A 80 -6.220 -18.620 7.714 1.00 3.12 N ATOM 1131 CA GLY A 80 -5.107 -19.205 8.464 1.00 25.54 C ATOM 1132 C GLY A 80 -3.796 -19.206 7.696 1.00 3.31 C ATOM 1133 O GLY A 80 -2.852 -19.908 8.061 1.00 51.21 O ATOM 0 H GLY A 80 -6.614 -17.796 8.168 1.00 3.12 H new ATOM 0 HA2 GLY A 80 -4.974 -18.652 9.394 1.00 25.54 H new ATOM 0 HA3 GLY A 80 -5.361 -20.229 8.736 1.00 25.54 H new ATOM 1137 N GLU A 81 -3.714 -18.377 6.662 1.00 25.42 N ATOM 1138 CA GLU A 81 -2.693 -18.402 5.652 1.00 30.44 C ATOM 1139 C GLU A 81 -2.355 -16.965 5.254 1.00 74.51 C ATOM 1140 O GLU A 81 -2.973 -16.015 5.758 1.00 3.35 O ATOM 1141 CB GLU A 81 -3.201 -19.303 4.518 1.00 53.44 C ATOM 1142 CG GLU A 81 -4.362 -18.749 3.665 1.00 32.35 C ATOM 1143 CD GLU A 81 -3.910 -17.874 2.494 1.00 2.01 C ATOM 1144 OE1 GLU A 81 -2.869 -18.183 1.864 1.00 65.14 O ATOM 1145 OE2 GLU A 81 -4.601 -16.876 2.188 1.00 5.21 O ATOM 0 H GLU A 81 -4.398 -17.636 6.509 1.00 25.42 H new ATOM 0 HA GLU A 81 -1.749 -18.828 5.992 1.00 30.44 H new ATOM 0 HB2 GLU A 81 -2.364 -19.521 3.855 1.00 53.44 H new ATOM 0 HB3 GLU A 81 -3.519 -20.251 4.952 1.00 53.44 H new ATOM 0 HG2 GLU A 81 -4.945 -19.584 3.277 1.00 32.35 H new ATOM 0 HG3 GLU A 81 -5.025 -18.167 4.306 1.00 32.35 H new ATOM 1150 N THR A 82 -1.341 -16.772 4.412 1.00 71.54 N ATOM 1151 CA THR A 82 -0.838 -15.443 4.096 1.00 3.24 C ATOM 1152 C THR A 82 -0.343 -15.434 2.647 1.00 33.32 C ATOM 1153 O THR A 82 0.231 -16.417 2.177 1.00 51.40 O ATOM 1154 CB THR A 82 0.259 -15.038 5.112 1.00 11.45 C ATOM 1155 OG1 THR A 82 1.389 -15.868 4.987 1.00 62.43 O ATOM 1156 CG2 THR A 82 -0.121 -15.182 6.591 1.00 1.02 C ATOM 0 H THR A 82 -0.851 -17.528 3.935 1.00 71.54 H new ATOM 0 HA THR A 82 -1.629 -14.698 4.181 1.00 3.24 H new ATOM 0 HB THR A 82 0.429 -13.989 4.868 1.00 11.45 H new ATOM 0 HG1 THR A 82 2.070 -15.594 5.636 1.00 62.43 H new ATOM 0 HG21 THR A 82 0.718 -14.872 7.214 1.00 1.02 H new ATOM 0 HG22 THR A 82 -0.985 -14.554 6.807 1.00 1.02 H new ATOM 0 HG23 THR A 82 -0.366 -16.222 6.804 1.00 1.02 H new ATOM 1164 N ALA A 83 -0.542 -14.330 1.929 1.00 25.12 N ATOM 1165 CA ALA A 83 -0.021 -14.139 0.583 1.00 44.14 C ATOM 1166 C ALA A 83 1.410 -13.611 0.632 1.00 23.15 C ATOM 1167 O ALA A 83 1.926 -13.269 1.701 1.00 70.51 O ATOM 1168 CB ALA A 83 -0.938 -13.169 -0.168 1.00 51.34 C ATOM 0 H ALA A 83 -1.078 -13.534 2.274 1.00 25.12 H new ATOM 0 HA ALA A 83 0.000 -15.094 0.058 1.00 44.14 H new ATOM 0 HB1 ALA A 83 -0.558 -13.018 -1.178 1.00 51.34 H new ATOM 0 HB2 ALA A 83 -1.945 -13.584 -0.217 1.00 51.34 H new ATOM 0 HB3 ALA A 83 -0.965 -12.214 0.356 1.00 51.34 H new ATOM 1174 N TYR A 84 2.050 -13.446 -0.527 1.00 52.23 N ATOM 1175 CA TYR A 84 2.927 -12.315 -0.731 1.00 24.31 C ATOM 1176 C TYR A 84 2.180 -11.327 -1.616 1.00 30.35 C ATOM 1177 O TYR A 84 1.334 -11.731 -2.419 1.00 30.21 O ATOM 1178 CB TYR A 84 4.247 -12.755 -1.360 1.00 45.43 C ATOM 1179 CG TYR A 84 4.308 -12.735 -2.877 1.00 5.33 C ATOM 1180 CD1 TYR A 84 3.888 -13.862 -3.602 1.00 61.44 C ATOM 1181 CD2 TYR A 84 4.745 -11.580 -3.559 1.00 13.44 C ATOM 1182 CE1 TYR A 84 3.873 -13.836 -5.006 1.00 4.25 C ATOM 1183 CE2 TYR A 84 4.733 -11.547 -4.965 1.00 23.34 C ATOM 1184 CZ TYR A 84 4.278 -12.669 -5.694 1.00 21.55 C ATOM 1185 OH TYR A 84 4.195 -12.610 -7.054 1.00 54.21 O ATOM 0 H TYR A 84 1.973 -14.078 -1.324 1.00 52.23 H new ATOM 0 HA TYR A 84 3.186 -11.846 0.218 1.00 24.31 H new ATOM 0 HB2 TYR A 84 5.040 -12.112 -0.977 1.00 45.43 H new ATOM 0 HB3 TYR A 84 4.467 -13.768 -1.022 1.00 45.43 H new ATOM 0 HD1 TYR A 84 3.575 -14.753 -3.077 1.00 61.44 H new ATOM 0 HD2 TYR A 84 5.089 -10.721 -3.002 1.00 13.44 H new ATOM 0 HE1 TYR A 84 3.553 -14.706 -5.560 1.00 4.25 H new ATOM 0 HE2 TYR A 84 5.071 -10.664 -5.487 1.00 23.34 H new ATOM 0 HH TYR A 84 4.513 -11.736 -7.364 1.00 54.21 H new ATOM 1194 N ILE A 85 2.527 -10.053 -1.529 1.00 25.45 N ATOM 1195 CA ILE A 85 1.974 -8.982 -2.348 1.00 64.22 C ATOM 1196 C ILE A 85 3.115 -8.130 -2.864 1.00 74.41 C ATOM 1197 O ILE A 85 4.247 -8.248 -2.403 1.00 70.34 O ATOM 1198 CB ILE A 85 0.930 -8.159 -1.560 1.00 65.13 C ATOM 1199 CG1 ILE A 85 1.484 -7.741 -0.182 1.00 42.40 C ATOM 1200 CG2 ILE A 85 -0.386 -8.947 -1.440 1.00 74.52 C ATOM 1201 CD1 ILE A 85 0.685 -6.655 0.544 1.00 25.21 C ATOM 0 H ILE A 85 3.226 -9.723 -0.863 1.00 25.45 H new ATOM 0 HA ILE A 85 1.441 -9.402 -3.201 1.00 64.22 H new ATOM 0 HB ILE A 85 0.717 -7.241 -2.107 1.00 65.13 H new ATOM 0 HG12 ILE A 85 1.528 -8.624 0.456 1.00 42.40 H new ATOM 0 HG13 ILE A 85 2.508 -7.390 -0.312 1.00 42.40 H new ATOM 0 HG21 ILE A 85 -1.114 -8.357 -0.883 1.00 74.52 H new ATOM 0 HG22 ILE A 85 -0.776 -9.158 -2.436 1.00 74.52 H new ATOM 0 HG23 ILE A 85 -0.202 -9.885 -0.916 1.00 74.52 H new ATOM 0 HD11 ILE A 85 1.157 -6.434 1.501 1.00 25.21 H new ATOM 0 HD12 ILE A 85 0.661 -5.752 -0.066 1.00 25.21 H new ATOM 0 HD13 ILE A 85 -0.333 -7.005 0.714 1.00 25.21 H new ATOM 1212 N ARG A 86 2.811 -7.285 -3.846 1.00 72.12 N ATOM 1213 CA ARG A 86 3.663 -6.190 -4.272 1.00 53.41 C ATOM 1214 C ARG A 86 2.795 -4.947 -4.222 1.00 34.33 C ATOM 1215 O ARG A 86 1.638 -5.003 -4.654 1.00 11.33 O ATOM 1216 CB ARG A 86 4.248 -6.425 -5.672 1.00 41.23 C ATOM 1217 CG ARG A 86 5.150 -7.671 -5.717 1.00 10.31 C ATOM 1218 CD ARG A 86 6.573 -7.370 -6.210 1.00 45.40 C ATOM 1219 NE ARG A 86 6.617 -7.159 -7.665 1.00 24.54 N ATOM 1220 CZ ARG A 86 7.615 -6.605 -8.364 1.00 73.34 C ATOM 1221 NH1 ARG A 86 8.780 -6.302 -7.794 1.00 5.03 N ATOM 1222 NH2 ARG A 86 7.434 -6.369 -9.661 1.00 54.34 N ATOM 0 H ARG A 86 1.943 -7.349 -4.377 1.00 72.12 H new ATOM 0 HA ARG A 86 4.531 -6.092 -3.619 1.00 53.41 H new ATOM 0 HB2 ARG A 86 3.436 -6.539 -6.390 1.00 41.23 H new ATOM 0 HB3 ARG A 86 4.822 -5.550 -5.977 1.00 41.23 H new ATOM 0 HG2 ARG A 86 5.203 -8.110 -4.721 1.00 10.31 H new ATOM 0 HG3 ARG A 86 4.696 -8.417 -6.370 1.00 10.31 H new ATOM 0 HD2 ARG A 86 6.953 -6.483 -5.703 1.00 45.40 H new ATOM 0 HD3 ARG A 86 7.232 -8.196 -5.943 1.00 45.40 H new ATOM 0 HE ARG A 86 5.803 -7.467 -8.196 1.00 24.54 H new ATOM 0 HH11 ARG A 86 8.927 -6.492 -6.803 1.00 5.03 H new ATOM 0 HH12 ARG A 86 9.525 -5.880 -8.349 1.00 5.03 H new ATOM 0 HH21 ARG A 86 6.547 -6.610 -10.104 1.00 54.34 H new ATOM 0 HH22 ARG A 86 8.182 -5.947 -10.212 1.00 54.34 H new ATOM 1233 N VAL A 87 3.316 -3.880 -3.647 1.00 1.12 N ATOM 1234 CA VAL A 87 2.741 -2.544 -3.654 1.00 21.25 C ATOM 1235 C VAL A 87 3.173 -1.856 -4.959 1.00 12.21 C ATOM 1236 O VAL A 87 4.023 -2.354 -5.702 1.00 72.11 O ATOM 1237 CB VAL A 87 3.169 -1.826 -2.348 1.00 50.22 C ATOM 1238 CG1 VAL A 87 2.825 -0.327 -2.272 1.00 61.54 C ATOM 1239 CG2 VAL A 87 2.446 -2.499 -1.167 1.00 30.13 C ATOM 0 H VAL A 87 4.197 -3.922 -3.135 1.00 1.12 H new ATOM 0 HA VAL A 87 1.651 -2.535 -3.652 1.00 21.25 H new ATOM 0 HB VAL A 87 4.256 -1.908 -2.319 1.00 50.22 H new ATOM 0 HG11 VAL A 87 3.167 0.077 -1.319 1.00 61.54 H new ATOM 0 HG12 VAL A 87 3.318 0.201 -3.088 1.00 61.54 H new ATOM 0 HG13 VAL A 87 1.746 -0.197 -2.354 1.00 61.54 H new ATOM 0 HG21 VAL A 87 2.733 -2.008 -0.237 1.00 30.13 H new ATOM 0 HG22 VAL A 87 1.368 -2.414 -1.304 1.00 30.13 H new ATOM 0 HG23 VAL A 87 2.724 -3.552 -1.123 1.00 30.13 H new ATOM 1249 N LYS A 88 2.526 -0.744 -5.294 1.00 64.20 N ATOM 1250 CA LYS A 88 2.982 0.241 -6.264 1.00 32.12 C ATOM 1251 C LYS A 88 2.284 1.567 -5.954 1.00 61.11 C ATOM 1252 O LYS A 88 1.200 1.568 -5.366 1.00 13.44 O ATOM 1253 CB LYS A 88 2.689 -0.218 -7.706 1.00 13.55 C ATOM 1254 CG LYS A 88 1.348 -0.946 -7.886 1.00 73.33 C ATOM 1255 CD LYS A 88 0.756 -0.866 -9.302 1.00 50.44 C ATOM 1256 CE LYS A 88 1.660 -1.456 -10.396 1.00 4.53 C ATOM 1257 NZ LYS A 88 2.490 -0.426 -11.052 1.00 21.04 N ATOM 0 H LYS A 88 1.629 -0.495 -4.877 1.00 64.20 H new ATOM 0 HA LYS A 88 4.063 0.363 -6.189 1.00 32.12 H new ATOM 0 HB2 LYS A 88 2.705 0.653 -8.361 1.00 13.55 H new ATOM 0 HB3 LYS A 88 3.492 -0.878 -8.034 1.00 13.55 H new ATOM 0 HG2 LYS A 88 1.482 -1.995 -7.622 1.00 73.33 H new ATOM 0 HG3 LYS A 88 0.627 -0.530 -7.182 1.00 73.33 H new ATOM 0 HD2 LYS A 88 -0.200 -1.390 -9.314 1.00 50.44 H new ATOM 0 HD3 LYS A 88 0.551 0.178 -9.540 1.00 50.44 H new ATOM 0 HE2 LYS A 88 2.307 -2.217 -9.959 1.00 4.53 H new ATOM 0 HE3 LYS A 88 1.043 -1.954 -11.144 1.00 4.53 H new ATOM 0 HZ1 LYS A 88 3.019 -0.855 -11.838 1.00 21.04 H new ATOM 0 HZ2 LYS A 88 1.878 0.331 -11.419 1.00 21.04 H new ATOM 0 HZ3 LYS A 88 3.158 -0.027 -10.362 1.00 21.04 H new ATOM 1267 N VAL A 89 2.883 2.678 -6.375 1.00 50.11 N ATOM 1268 CA VAL A 89 2.173 3.922 -6.609 1.00 45.43 C ATOM 1269 C VAL A 89 1.263 3.644 -7.794 1.00 24.15 C ATOM 1270 O VAL A 89 1.659 2.970 -8.749 1.00 32.01 O ATOM 1271 CB VAL A 89 3.149 5.082 -6.905 1.00 3.35 C ATOM 1272 CG1 VAL A 89 2.413 6.421 -7.062 1.00 11.32 C ATOM 1273 CG2 VAL A 89 4.189 5.220 -5.786 1.00 33.33 C ATOM 0 H VAL A 89 3.884 2.735 -6.564 1.00 50.11 H new ATOM 0 HA VAL A 89 1.607 4.235 -5.731 1.00 45.43 H new ATOM 0 HB VAL A 89 3.646 4.840 -7.845 1.00 3.35 H new ATOM 0 HG11 VAL A 89 3.135 7.211 -7.269 1.00 11.32 H new ATOM 0 HG12 VAL A 89 1.704 6.352 -7.887 1.00 11.32 H new ATOM 0 HG13 VAL A 89 1.877 6.652 -6.141 1.00 11.32 H new ATOM 0 HG21 VAL A 89 4.865 6.043 -6.017 1.00 33.33 H new ATOM 0 HG22 VAL A 89 3.683 5.420 -4.842 1.00 33.33 H new ATOM 0 HG23 VAL A 89 4.759 4.295 -5.703 1.00 33.33 H new ATOM 1283 N ASP A 90 0.043 4.148 -7.698 1.00 42.20 N ATOM 1284 CA ASP A 90 -0.962 4.046 -8.739 1.00 22.13 C ATOM 1285 C ASP A 90 -0.476 4.707 -10.016 1.00 25.21 C ATOM 1286 O ASP A 90 -0.327 4.007 -11.035 1.00 41.14 O ATOM 1287 CB ASP A 90 -2.269 4.687 -8.270 1.00 65.01 C ATOM 1288 CG ASP A 90 -3.289 4.632 -9.398 1.00 22.32 C ATOM 1289 OD1 ASP A 90 -3.518 3.528 -9.937 1.00 51.41 O ATOM 1290 OD2 ASP A 90 -3.927 5.664 -9.703 1.00 65.31 O ATOM 0 H ASP A 90 -0.282 4.652 -6.873 1.00 42.20 H new ATOM 0 HA ASP A 90 -1.143 2.992 -8.948 1.00 22.13 H new ATOM 0 HB2 ASP A 90 -2.650 4.163 -7.394 1.00 65.01 H new ATOM 0 HB3 ASP A 90 -2.094 5.721 -7.972 1.00 65.01 H new