USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=17 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 Single : A 14 SER OG : rot 26:sc= 0.127 USER MOD Single : A 16 ASN : amide:sc= -1.33 K(o=-1.3,f=-0.75) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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= -0.329 X(o=-0.33,f=-0.12) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 36 MET CE :methyl -121:sc= -0.166 (180deg=-0.854) 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 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 60:sc= 0.265 USER MOD Single : A 60 LYS NZ :NH3+ -130:sc= 1.26 (180deg=0.654) USER MOD Single : A 63 MET CE :methyl 154:sc= -1.49 (180deg=-2.6) USER MOD Single : A 64 THR OG1 : rot 82:sc= 0.982 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 ASN : amide:sc= -0.221 K(o=-0.22,f=-1.8!) USER MOD Single : A 73 THR OG1 : rot -120:sc= 1.12 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot -38:sc= 0.789 USER MOD Single : A 78 HIS : no HD1:sc= -0.0158 X(o=-0.016,f=-0.13) USER MOD Single : A 82 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -5.764 11.194 -6.966 1.00 34.04 N ATOM 180 CA SER A 14 -4.831 12.075 -6.288 1.00 43.24 C ATOM 181 C SER A 14 -3.472 11.387 -6.198 1.00 11.43 C ATOM 182 O SER A 14 -3.390 10.162 -6.277 1.00 53.52 O ATOM 183 CB SER A 14 -5.375 12.358 -4.877 1.00 42.22 C ATOM 184 OG SER A 14 -6.655 12.953 -4.970 1.00 12.24 O ATOM 0 HA SER A 14 -4.718 13.012 -6.834 1.00 43.24 H new ATOM 0 HB2 SER A 14 -5.435 11.431 -4.307 1.00 42.22 H new ATOM 0 HB3 SER A 14 -4.694 13.019 -4.340 1.00 42.22 H new ATOM 0 HG SER A 14 -7.079 12.686 -5.812 1.00 12.24 H new ATOM 189 N GLU A 15 -2.426 12.174 -5.948 1.00 23.41 N ATOM 190 CA GLU A 15 -1.036 11.768 -5.736 1.00 23.44 C ATOM 191 C GLU A 15 -0.795 10.928 -4.470 1.00 51.51 C ATOM 192 O GLU A 15 0.344 10.821 -4.019 1.00 52.53 O ATOM 193 CB GLU A 15 -0.191 13.045 -5.690 1.00 23.03 C ATOM 194 CG GLU A 15 0.239 13.573 -7.053 1.00 34.01 C ATOM 195 CD GLU A 15 1.535 14.363 -6.889 1.00 11.12 C ATOM 196 OE1 GLU A 15 1.497 15.515 -6.398 1.00 13.41 O ATOM 197 OE2 GLU A 15 2.630 13.814 -7.135 1.00 15.45 O ATOM 0 H GLU A 15 -2.536 13.186 -5.884 1.00 23.41 H new ATOM 0 HA GLU A 15 -0.755 11.111 -6.559 1.00 23.44 H new ATOM 0 HB2 GLU A 15 -0.758 13.822 -5.177 1.00 23.03 H new ATOM 0 HB3 GLU A 15 0.700 12.854 -5.092 1.00 23.03 H new ATOM 0 HG2 GLU A 15 0.386 12.747 -7.748 1.00 34.01 H new ATOM 0 HG3 GLU A 15 -0.540 14.209 -7.474 1.00 34.01 H new ATOM 202 N ASN A 16 -1.826 10.421 -3.791 1.00 71.34 N ATOM 203 CA ASN A 16 -1.667 9.646 -2.555 1.00 53.53 C ATOM 204 C ASN A 16 -2.356 8.291 -2.719 1.00 70.40 C ATOM 205 O ASN A 16 -2.773 7.673 -1.746 1.00 25.04 O ATOM 206 CB ASN A 16 -2.045 10.415 -1.260 1.00 54.10 C ATOM 207 CG ASN A 16 -1.903 11.941 -1.294 1.00 13.51 C ATOM 208 OD1 ASN A 16 -2.707 12.677 -0.735 1.00 51.14 O ATOM 209 ND2 ASN A 16 -0.850 12.490 -1.883 1.00 4.21 N ATOM 0 H ASN A 16 -2.797 10.535 -4.082 1.00 71.34 H new ATOM 0 HA ASN A 16 -0.603 9.464 -2.402 1.00 53.53 H new ATOM 0 HB2 ASN A 16 -3.079 10.176 -1.013 1.00 54.10 H new ATOM 0 HB3 ASN A 16 -1.427 10.035 -0.447 1.00 54.10 H new ATOM 0 HD21 ASN A 16 -0.725 13.502 -1.863 1.00 4.21 H new ATOM 0 HD22 ASN A 16 -0.165 11.900 -2.356 1.00 4.21 H new ATOM 215 N ARG A 17 -2.469 7.802 -3.957 1.00 31.04 N ATOM 216 CA ARG A 17 -3.161 6.560 -4.301 1.00 3.53 C ATOM 217 C ARG A 17 -2.134 5.514 -4.708 1.00 23.02 C ATOM 218 O ARG A 17 -1.224 5.810 -5.489 1.00 31.21 O ATOM 219 CB ARG A 17 -4.232 6.824 -5.374 1.00 33.14 C ATOM 220 CG ARG A 17 -5.181 5.628 -5.600 1.00 2.35 C ATOM 221 CD ARG A 17 -6.005 5.863 -6.868 1.00 10.24 C ATOM 222 NE ARG A 17 -6.865 4.729 -7.257 1.00 62.22 N ATOM 223 CZ ARG A 17 -8.174 4.561 -7.008 1.00 43.22 C ATOM 224 NH1 ARG A 17 -8.769 5.200 -6.012 1.00 53.20 N ATOM 225 NH2 ARG A 17 -8.897 3.734 -7.755 1.00 71.23 N ATOM 0 H ARG A 17 -2.070 8.273 -4.769 1.00 31.04 H new ATOM 0 HA ARG A 17 -3.696 6.166 -3.437 1.00 3.53 H new ATOM 0 HB2 ARG A 17 -4.820 7.695 -5.084 1.00 33.14 H new ATOM 0 HB3 ARG A 17 -3.740 7.071 -6.315 1.00 33.14 H new ATOM 0 HG2 ARG A 17 -4.606 4.706 -5.693 1.00 2.35 H new ATOM 0 HG3 ARG A 17 -5.842 5.507 -4.741 1.00 2.35 H new ATOM 0 HD2 ARG A 17 -6.630 6.744 -6.722 1.00 10.24 H new ATOM 0 HD3 ARG A 17 -5.326 6.087 -7.691 1.00 10.24 H new ATOM 0 HE ARG A 17 -6.409 3.981 -7.779 1.00 62.22 H new ATOM 0 HH11 ARG A 17 -8.232 5.832 -5.419 1.00 53.20 H new ATOM 0 HH12 ARG A 17 -9.764 5.060 -5.838 1.00 53.20 H new ATOM 0 HH21 ARG A 17 -8.458 3.223 -8.521 1.00 71.23 H new ATOM 0 HH22 ARG A 17 -9.891 3.610 -7.562 1.00 71.23 H new ATOM 236 N VAL A 18 -2.283 4.305 -4.170 1.00 5.54 N ATOM 237 CA VAL A 18 -1.421 3.146 -4.406 1.00 73.34 C ATOM 238 C VAL A 18 -2.281 1.937 -4.785 1.00 70.20 C ATOM 239 O VAL A 18 -3.506 1.956 -4.651 1.00 21.11 O ATOM 240 CB VAL A 18 -0.525 2.875 -3.173 1.00 51.21 C ATOM 241 CG1 VAL A 18 0.795 3.635 -3.316 1.00 51.42 C ATOM 242 CG2 VAL A 18 -1.171 3.273 -1.835 1.00 62.41 C ATOM 0 H VAL A 18 -3.046 4.096 -3.526 1.00 5.54 H new ATOM 0 HA VAL A 18 -0.749 3.349 -5.240 1.00 73.34 H new ATOM 0 HB VAL A 18 -0.367 1.797 -3.150 1.00 51.21 H new ATOM 0 HG11 VAL A 18 1.422 3.441 -2.446 1.00 51.42 H new ATOM 0 HG12 VAL A 18 1.311 3.302 -4.217 1.00 51.42 H new ATOM 0 HG13 VAL A 18 0.594 4.704 -3.387 1.00 51.42 H new ATOM 0 HG21 VAL A 18 -0.483 3.053 -1.019 1.00 62.41 H new ATOM 0 HG22 VAL A 18 -1.396 4.340 -1.842 1.00 62.41 H new ATOM 0 HG23 VAL A 18 -2.093 2.709 -1.694 1.00 62.41 H new ATOM 252 N VAL A 19 -1.648 0.867 -5.253 1.00 21.23 N ATOM 253 CA VAL A 19 -2.275 -0.370 -5.700 1.00 22.04 C ATOM 254 C VAL A 19 -1.423 -1.520 -5.156 1.00 43.44 C ATOM 255 O VAL A 19 -0.233 -1.345 -4.891 1.00 24.34 O ATOM 256 CB VAL A 19 -2.386 -0.318 -7.245 1.00 31.13 C ATOM 257 CG1 VAL A 19 -2.721 -1.658 -7.915 1.00 61.12 C ATOM 258 CG2 VAL A 19 -3.459 0.684 -7.686 1.00 54.10 C ATOM 0 H VAL A 19 -0.632 0.838 -5.335 1.00 21.23 H new ATOM 0 HA VAL A 19 -3.289 -0.516 -5.329 1.00 22.04 H new ATOM 0 HB VAL A 19 -1.388 -0.020 -7.567 1.00 31.13 H new ATOM 0 HG11 VAL A 19 -2.777 -1.521 -8.995 1.00 61.12 H new ATOM 0 HG12 VAL A 19 -1.944 -2.386 -7.682 1.00 61.12 H new ATOM 0 HG13 VAL A 19 -3.680 -2.020 -7.545 1.00 61.12 H new ATOM 0 HG21 VAL A 19 -3.516 0.701 -8.774 1.00 54.10 H new ATOM 0 HG22 VAL A 19 -4.424 0.387 -7.277 1.00 54.10 H new ATOM 0 HG23 VAL A 19 -3.201 1.678 -7.321 1.00 54.10 H new ATOM 268 N VAL A 20 -2.007 -2.698 -4.962 1.00 4.24 N ATOM 269 CA VAL A 20 -1.337 -3.877 -4.425 1.00 22.11 C ATOM 270 C VAL A 20 -1.648 -5.044 -5.367 1.00 11.45 C ATOM 271 O VAL A 20 -2.703 -5.045 -6.000 1.00 14.35 O ATOM 272 CB VAL A 20 -1.832 -4.117 -2.980 1.00 42.13 C ATOM 273 CG1 VAL A 20 -0.978 -5.179 -2.282 1.00 3.25 C ATOM 274 CG2 VAL A 20 -1.786 -2.844 -2.118 1.00 23.05 C ATOM 0 H VAL A 20 -2.989 -2.863 -5.181 1.00 4.24 H new ATOM 0 HA VAL A 20 -0.255 -3.757 -4.371 1.00 22.11 H new ATOM 0 HB VAL A 20 -2.867 -4.447 -3.073 1.00 42.13 H new ATOM 0 HG11 VAL A 20 -1.345 -5.331 -1.267 1.00 3.25 H new ATOM 0 HG12 VAL A 20 -1.040 -6.117 -2.835 1.00 3.25 H new ATOM 0 HG13 VAL A 20 0.059 -4.846 -2.247 1.00 3.25 H new ATOM 0 HG21 VAL A 20 -2.145 -3.071 -1.114 1.00 23.05 H new ATOM 0 HG22 VAL A 20 -0.761 -2.479 -2.063 1.00 23.05 H new ATOM 0 HG23 VAL A 20 -2.420 -2.079 -2.565 1.00 23.05 H new ATOM 284 N SER A 21 -0.766 -6.045 -5.459 1.00 73.12 N ATOM 285 CA SER A 21 -0.892 -7.168 -6.380 1.00 60.31 C ATOM 286 C SER A 21 -0.491 -8.447 -5.651 1.00 2.42 C ATOM 287 O SER A 21 0.318 -8.400 -4.720 1.00 61.42 O ATOM 288 CB SER A 21 0.038 -6.900 -7.580 1.00 21.35 C ATOM 289 OG SER A 21 -0.451 -7.308 -8.848 1.00 44.41 O ATOM 0 H SER A 21 0.072 -6.093 -4.880 1.00 73.12 H new ATOM 0 HA SER A 21 -1.916 -7.282 -6.736 1.00 60.31 H new ATOM 0 HB2 SER A 21 0.248 -5.831 -7.620 1.00 21.35 H new ATOM 0 HB3 SER A 21 0.987 -7.405 -7.399 1.00 21.35 H new ATOM 0 HG SER A 21 0.210 -7.093 -9.538 1.00 44.41 H new ATOM 294 N GLY A 22 -1.005 -9.587 -6.112 1.00 13.45 N ATOM 295 CA GLY A 22 -0.657 -10.918 -5.637 1.00 34.01 C ATOM 296 C GLY A 22 -1.669 -11.520 -4.672 1.00 34.00 C ATOM 297 O GLY A 22 -1.382 -12.587 -4.127 1.00 4.21 O ATOM 0 H GLY A 22 -1.703 -9.605 -6.856 1.00 13.45 H new ATOM 0 HA2 GLY A 22 -0.551 -11.582 -6.495 1.00 34.01 H new ATOM 0 HA3 GLY A 22 0.315 -10.874 -5.146 1.00 34.01 H new ATOM 301 N LEU A 23 -2.824 -10.887 -4.431 1.00 62.22 N ATOM 302 CA LEU A 23 -3.625 -11.165 -3.237 1.00 20.34 C ATOM 303 C LEU A 23 -4.143 -12.605 -3.204 1.00 44.12 C ATOM 304 O LEU A 23 -4.385 -13.153 -4.283 1.00 54.22 O ATOM 305 CB LEU A 23 -4.787 -10.167 -3.164 1.00 33.30 C ATOM 306 CG LEU A 23 -4.425 -8.845 -2.483 1.00 24.10 C ATOM 307 CD1 LEU A 23 -4.122 -8.999 -0.992 1.00 61.11 C ATOM 308 CD2 LEU A 23 -3.327 -8.036 -3.178 1.00 3.53 C ATOM 0 H LEU A 23 -3.223 -10.179 -5.048 1.00 62.22 H new ATOM 0 HA LEU A 23 -2.983 -11.048 -2.364 1.00 20.34 H new ATOM 0 HB2 LEU A 23 -5.139 -9.960 -4.174 1.00 33.30 H new ATOM 0 HB3 LEU A 23 -5.615 -10.627 -2.626 1.00 33.30 H new ATOM 0 HG LEU A 23 -5.338 -8.259 -2.585 1.00 24.10 H new ATOM 0 HD11 LEU A 23 -3.873 -8.026 -0.569 1.00 61.11 H new ATOM 0 HD12 LEU A 23 -4.997 -9.403 -0.483 1.00 61.11 H new ATOM 0 HD13 LEU A 23 -3.280 -9.678 -0.860 1.00 61.11 H new ATOM 0 HD21 LEU A 23 -3.143 -7.118 -2.620 1.00 3.53 H new ATOM 0 HD22 LEU A 23 -2.411 -8.626 -3.219 1.00 3.53 H new ATOM 0 HD23 LEU A 23 -3.644 -7.787 -4.191 1.00 3.53 H new ATOM 319 N PRO A 24 -4.339 -13.209 -2.015 1.00 63.41 N ATOM 320 CA PRO A 24 -4.841 -14.575 -1.865 1.00 75.04 C ATOM 321 C PRO A 24 -6.301 -14.681 -2.336 1.00 60.45 C ATOM 322 O PRO A 24 -6.946 -13.654 -2.562 1.00 24.01 O ATOM 323 CB PRO A 24 -4.701 -14.886 -0.369 1.00 75.13 C ATOM 324 CG PRO A 24 -4.878 -13.527 0.278 1.00 32.43 C ATOM 325 CD PRO A 24 -4.189 -12.596 -0.702 1.00 55.32 C ATOM 0 HA PRO A 24 -4.286 -15.288 -2.475 1.00 75.04 H new ATOM 0 HB2 PRO A 24 -5.457 -15.595 -0.032 1.00 75.13 H new ATOM 0 HB3 PRO A 24 -3.729 -15.321 -0.136 1.00 75.13 H new ATOM 0 HG2 PRO A 24 -5.930 -13.274 0.405 1.00 32.43 H new ATOM 0 HG3 PRO A 24 -4.419 -13.486 1.266 1.00 32.43 H new ATOM 0 HD2 PRO A 24 -4.641 -11.604 -0.681 1.00 55.32 H new ATOM 0 HD3 PRO A 24 -3.136 -12.472 -0.448 1.00 55.32 H new ATOM 330 N PRO A 25 -6.850 -15.904 -2.457 1.00 62.13 N ATOM 331 CA PRO A 25 -8.200 -16.115 -2.975 1.00 31.40 C ATOM 332 C PRO A 25 -9.310 -15.618 -2.036 1.00 33.03 C ATOM 333 O PRO A 25 -10.473 -15.625 -2.441 1.00 50.14 O ATOM 334 CB PRO A 25 -8.314 -17.626 -3.217 1.00 0.44 C ATOM 335 CG PRO A 25 -7.287 -18.236 -2.269 1.00 41.31 C ATOM 336 CD PRO A 25 -6.198 -17.180 -2.174 1.00 15.40 C ATOM 0 HA PRO A 25 -8.343 -15.533 -3.885 1.00 31.40 H new ATOM 0 HB2 PRO A 25 -9.319 -17.989 -3.002 1.00 0.44 H new ATOM 0 HB3 PRO A 25 -8.098 -17.880 -4.255 1.00 0.44 H new ATOM 0 HG2 PRO A 25 -7.722 -18.449 -1.293 1.00 41.31 H new ATOM 0 HG3 PRO A 25 -6.897 -19.177 -2.656 1.00 41.31 H new ATOM 0 HD2 PRO A 25 -5.744 -17.175 -1.183 1.00 15.40 H new ATOM 0 HD3 PRO A 25 -5.399 -17.377 -2.889 1.00 15.40 H new ATOM 341 N SER A 26 -8.980 -15.212 -0.804 1.00 72.43 N ATOM 342 CA SER A 26 -9.920 -14.778 0.220 1.00 33.12 C ATOM 343 C SER A 26 -9.285 -13.639 1.041 1.00 30.21 C ATOM 344 O SER A 26 -9.143 -13.727 2.265 1.00 30.12 O ATOM 345 CB SER A 26 -10.311 -16.023 1.046 1.00 33.11 C ATOM 346 OG SER A 26 -11.698 -16.096 1.304 1.00 13.34 O ATOM 0 H SER A 26 -8.011 -15.178 -0.487 1.00 72.43 H new ATOM 0 HA SER A 26 -10.838 -14.362 -0.196 1.00 33.12 H new ATOM 0 HB2 SER A 26 -9.998 -16.920 0.512 1.00 33.11 H new ATOM 0 HB3 SER A 26 -9.770 -16.010 1.992 1.00 33.11 H new ATOM 0 HG SER A 26 -11.891 -16.902 1.827 1.00 13.34 H new ATOM 351 N GLY A 27 -8.787 -12.602 0.370 1.00 42.53 N ATOM 352 CA GLY A 27 -8.198 -11.426 0.980 1.00 62.13 C ATOM 353 C GLY A 27 -9.160 -10.267 0.824 1.00 65.22 C ATOM 354 O GLY A 27 -9.627 -10.019 -0.283 1.00 64.03 O ATOM 0 H GLY A 27 -8.786 -12.563 -0.649 1.00 42.53 H new ATOM 0 HA2 GLY A 27 -7.994 -11.609 2.035 1.00 62.13 H new ATOM 0 HA3 GLY A 27 -7.244 -11.192 0.507 1.00 62.13 H new ATOM 358 N SER A 28 -9.428 -9.563 1.918 1.00 71.23 N ATOM 359 CA SER A 28 -10.394 -8.477 1.965 1.00 65.25 C ATOM 360 C SER A 28 -9.716 -7.148 2.288 1.00 41.33 C ATOM 361 O SER A 28 -8.579 -7.104 2.765 1.00 34.40 O ATOM 362 CB SER A 28 -11.483 -8.845 2.978 1.00 13.31 C ATOM 363 OG SER A 28 -12.247 -9.911 2.448 1.00 50.35 O ATOM 0 H SER A 28 -8.970 -9.736 2.813 1.00 71.23 H new ATOM 0 HA SER A 28 -10.857 -8.342 0.987 1.00 65.25 H new ATOM 0 HB2 SER A 28 -11.034 -9.136 3.928 1.00 13.31 H new ATOM 0 HB3 SER A 28 -12.121 -7.984 3.178 1.00 13.31 H new ATOM 0 HG SER A 28 -12.948 -10.160 3.086 1.00 50.35 H new ATOM 368 N TRP A 29 -10.421 -6.041 2.030 1.00 50.34 N ATOM 369 CA TRP A 29 -9.865 -4.703 2.204 1.00 73.23 C ATOM 370 C TRP A 29 -9.573 -4.370 3.658 1.00 25.12 C ATOM 371 O TRP A 29 -8.733 -3.512 3.926 1.00 73.21 O ATOM 372 CB TRP A 29 -10.786 -3.651 1.581 1.00 70.23 C ATOM 373 CG TRP A 29 -12.196 -3.572 2.078 1.00 33.22 C ATOM 374 CD1 TRP A 29 -13.278 -4.016 1.399 1.00 51.24 C ATOM 375 CD2 TRP A 29 -12.720 -2.927 3.283 1.00 14.21 C ATOM 376 NE1 TRP A 29 -14.420 -3.715 2.105 1.00 22.31 N ATOM 377 CE2 TRP A 29 -14.144 -2.987 3.238 1.00 51.24 C ATOM 378 CE3 TRP A 29 -12.150 -2.254 4.387 1.00 45.23 C ATOM 379 CZ2 TRP A 29 -14.957 -2.365 4.196 1.00 62.03 C ATOM 380 CZ3 TRP A 29 -12.956 -1.674 5.386 1.00 52.22 C ATOM 381 CH2 TRP A 29 -14.356 -1.710 5.282 1.00 10.24 C ATOM 0 H TRP A 29 -11.385 -6.051 1.697 1.00 50.34 H new ATOM 0 HA TRP A 29 -8.908 -4.690 1.683 1.00 73.23 H new ATOM 0 HB2 TRP A 29 -10.325 -2.674 1.727 1.00 70.23 H new ATOM 0 HB3 TRP A 29 -10.820 -3.830 0.506 1.00 70.23 H new ATOM 0 HD1 TRP A 29 -13.250 -4.528 0.449 1.00 51.24 H new ATOM 0 HE1 TRP A 29 -15.358 -3.998 1.822 1.00 22.31 H new ATOM 0 HE3 TRP A 29 -11.075 -2.183 4.466 1.00 45.23 H new ATOM 0 HZ2 TRP A 29 -16.032 -2.390 4.099 1.00 62.03 H new ATOM 0 HZ3 TRP A 29 -12.494 -1.198 6.238 1.00 52.22 H new ATOM 0 HH2 TRP A 29 -14.968 -1.235 6.035 1.00 10.24 H new ATOM 391 N GLN A 30 -10.256 -5.031 4.596 1.00 73.21 N ATOM 392 CA GLN A 30 -10.017 -4.804 6.003 1.00 43.22 C ATOM 393 C GLN A 30 -8.602 -5.263 6.344 1.00 73.33 C ATOM 394 O GLN A 30 -7.797 -4.461 6.814 1.00 74.04 O ATOM 395 CB GLN A 30 -11.087 -5.502 6.858 1.00 63.44 C ATOM 396 CG GLN A 30 -11.640 -4.550 7.922 1.00 30.10 C ATOM 397 CD GLN A 30 -10.544 -3.933 8.784 1.00 10.34 C ATOM 398 OE1 GLN A 30 -10.045 -4.546 9.723 1.00 53.14 O ATOM 399 NE2 GLN A 30 -10.169 -2.687 8.541 1.00 41.14 N ATOM 0 H GLN A 30 -10.976 -5.725 4.396 1.00 73.21 H new ATOM 0 HA GLN A 30 -10.094 -3.741 6.229 1.00 43.22 H new ATOM 0 HB2 GLN A 30 -11.898 -5.851 6.219 1.00 63.44 H new ATOM 0 HB3 GLN A 30 -10.658 -6.382 7.338 1.00 63.44 H new ATOM 0 HG2 GLN A 30 -12.204 -3.755 7.435 1.00 30.10 H new ATOM 0 HG3 GLN A 30 -12.338 -5.091 8.561 1.00 30.10 H new ATOM 0 HE21 GLN A 30 -10.581 -2.173 7.762 1.00 41.14 H new ATOM 0 HE22 GLN A 30 -9.468 -2.241 9.133 1.00 41.14 H new ATOM 406 N ASP A 31 -8.291 -6.530 6.048 1.00 51.12 N ATOM 407 CA ASP A 31 -6.972 -7.118 6.272 1.00 23.02 C ATOM 408 C ASP A 31 -5.926 -6.350 5.473 1.00 73.25 C ATOM 409 O ASP A 31 -4.842 -6.080 5.986 1.00 62.43 O ATOM 410 CB ASP A 31 -6.969 -8.631 5.978 1.00 45.45 C ATOM 411 CG ASP A 31 -7.871 -9.333 6.984 1.00 62.44 C ATOM 412 OD1 ASP A 31 -7.438 -9.603 8.128 1.00 23.20 O ATOM 413 OD2 ASP A 31 -9.077 -9.466 6.681 1.00 51.24 O ATOM 0 H ASP A 31 -8.961 -7.183 5.640 1.00 51.12 H new ATOM 0 HA ASP A 31 -6.712 -7.027 7.327 1.00 23.02 H new ATOM 0 HB2 ASP A 31 -7.320 -8.818 4.963 1.00 45.45 H new ATOM 0 HB3 ASP A 31 -5.955 -9.025 6.042 1.00 45.45 H new ATOM 417 N LEU A 32 -6.279 -5.872 4.271 1.00 22.33 N ATOM 418 CA LEU A 32 -5.405 -5.018 3.473 1.00 43.22 C ATOM 419 C LEU A 32 -4.994 -3.801 4.277 1.00 45.21 C ATOM 420 O LEU A 32 -3.796 -3.610 4.432 1.00 3.12 O ATOM 421 CB LEU A 32 -6.054 -4.602 2.138 1.00 71.15 C ATOM 422 CG LEU A 32 -5.122 -4.180 0.984 1.00 4.51 C ATOM 423 CD1 LEU A 32 -4.293 -2.936 1.265 1.00 43.32 C ATOM 424 CD2 LEU A 32 -4.184 -5.321 0.595 1.00 22.32 C ATOM 0 H LEU A 32 -7.178 -6.069 3.831 1.00 22.33 H new ATOM 0 HA LEU A 32 -4.516 -5.597 3.222 1.00 43.22 H new ATOM 0 HB2 LEU A 32 -6.663 -5.435 1.788 1.00 71.15 H new ATOM 0 HB3 LEU A 32 -6.733 -3.773 2.340 1.00 71.15 H new ATOM 0 HG LEU A 32 -5.794 -3.934 0.162 1.00 4.51 H new ATOM 0 HD11 LEU A 32 -3.668 -2.713 0.401 1.00 43.32 H new ATOM 0 HD12 LEU A 32 -4.956 -2.093 1.461 1.00 43.32 H new ATOM 0 HD13 LEU A 32 -3.660 -3.109 2.135 1.00 43.32 H new ATOM 0 HD21 LEU A 32 -3.537 -4.998 -0.221 1.00 22.32 H new ATOM 0 HD22 LEU A 32 -3.573 -5.599 1.454 1.00 22.32 H new ATOM 0 HD23 LEU A 32 -4.771 -6.181 0.274 1.00 22.32 H new ATOM 435 N LYS A 33 -5.925 -2.975 4.765 1.00 30.21 N ATOM 436 CA LYS A 33 -5.569 -1.733 5.449 1.00 61.14 C ATOM 437 C LYS A 33 -4.901 -2.026 6.790 1.00 73.24 C ATOM 438 O LYS A 33 -3.969 -1.318 7.153 1.00 2.10 O ATOM 439 CB LYS A 33 -6.800 -0.831 5.618 1.00 25.32 C ATOM 440 CG LYS A 33 -6.396 0.654 5.538 1.00 10.35 C ATOM 441 CD LYS A 33 -7.576 1.635 5.623 1.00 24.05 C ATOM 442 CE LYS A 33 -7.657 2.353 6.970 1.00 24.33 C ATOM 443 NZ LYS A 33 -8.234 1.503 8.031 1.00 62.24 N ATOM 0 H LYS A 33 -6.928 -3.146 4.698 1.00 30.21 H new ATOM 0 HA LYS A 33 -4.849 -1.195 4.832 1.00 61.14 H new ATOM 0 HB2 LYS A 33 -7.533 -1.057 4.843 1.00 25.32 H new ATOM 0 HB3 LYS A 33 -7.277 -1.033 6.577 1.00 25.32 H new ATOM 0 HG2 LYS A 33 -5.698 0.873 6.346 1.00 10.35 H new ATOM 0 HG3 LYS A 33 -5.864 0.824 4.602 1.00 10.35 H new ATOM 0 HD2 LYS A 33 -7.485 2.375 4.828 1.00 24.05 H new ATOM 0 HD3 LYS A 33 -8.506 1.093 5.449 1.00 24.05 H new ATOM 0 HE2 LYS A 33 -6.658 2.673 7.268 1.00 24.33 H new ATOM 0 HE3 LYS A 33 -8.261 3.254 6.862 1.00 24.33 H new ATOM 0 HZ1 LYS A 33 -8.267 2.036 8.923 1.00 62.24 H new ATOM 0 HZ2 LYS A 33 -9.197 1.218 7.762 1.00 62.24 H new ATOM 0 HZ3 LYS A 33 -7.645 0.655 8.156 1.00 62.24 H new ATOM 453 N ASP A 34 -5.354 -3.055 7.512 1.00 5.24 N ATOM 454 CA ASP A 34 -4.790 -3.518 8.789 1.00 13.33 C ATOM 455 C ASP A 34 -3.336 -3.947 8.672 1.00 43.53 C ATOM 456 O ASP A 34 -2.581 -3.856 9.641 1.00 44.42 O ATOM 457 CB ASP A 34 -5.621 -4.706 9.289 1.00 73.41 C ATOM 458 CG ASP A 34 -5.192 -5.229 10.660 1.00 64.14 C ATOM 459 OD1 ASP A 34 -5.667 -4.666 11.671 1.00 3.43 O ATOM 460 OD2 ASP A 34 -4.456 -6.244 10.735 1.00 4.51 O ATOM 0 H ASP A 34 -6.155 -3.612 7.214 1.00 5.24 H new ATOM 0 HA ASP A 34 -4.825 -2.682 9.487 1.00 13.33 H new ATOM 0 HB2 ASP A 34 -6.669 -4.410 9.336 1.00 73.41 H new ATOM 0 HB3 ASP A 34 -5.551 -5.517 8.564 1.00 73.41 H new ATOM 464 N HIS A 35 -2.914 -4.341 7.478 1.00 41.55 N ATOM 465 CA HIS A 35 -1.515 -4.584 7.184 1.00 64.44 C ATOM 466 C HIS A 35 -0.863 -3.351 6.557 1.00 63.05 C ATOM 467 O HIS A 35 0.200 -2.918 7.005 1.00 11.11 O ATOM 468 CB HIS A 35 -1.395 -5.883 6.356 1.00 64.25 C ATOM 469 CG HIS A 35 -0.376 -6.839 6.924 1.00 33.24 C ATOM 470 ND1 HIS A 35 -0.448 -7.414 8.173 1.00 54.12 N ATOM 471 CD2 HIS A 35 0.751 -7.310 6.309 1.00 15.40 C ATOM 472 CE1 HIS A 35 0.625 -8.204 8.323 1.00 75.12 C ATOM 473 NE2 HIS A 35 1.384 -8.182 7.210 1.00 32.11 N ATOM 0 H HIS A 35 -3.537 -4.500 6.686 1.00 41.55 H new ATOM 0 HA HIS A 35 -0.947 -4.748 8.100 1.00 64.44 H new ATOM 0 HB2 HIS A 35 -2.367 -6.375 6.315 1.00 64.25 H new ATOM 0 HB3 HIS A 35 -1.121 -5.633 5.331 1.00 64.25 H new ATOM 0 HD2 HIS A 35 1.091 -7.058 5.315 1.00 15.40 H new ATOM 0 HE1 HIS A 35 0.849 -8.777 9.211 1.00 75.12 H new ATOM 0 HE2 HIS A 35 2.250 -8.698 7.052 1.00 32.11 H new ATOM 480 N MET A 36 -1.505 -2.730 5.571 1.00 34.10 N ATOM 481 CA MET A 36 -0.980 -1.611 4.795 1.00 31.03 C ATOM 482 C MET A 36 -1.035 -0.274 5.552 1.00 12.13 C ATOM 483 O MET A 36 -1.149 0.766 4.904 1.00 4.44 O ATOM 484 CB MET A 36 -1.750 -1.553 3.456 1.00 63.12 C ATOM 485 CG MET A 36 -1.163 -0.557 2.457 1.00 32.23 C ATOM 486 SD MET A 36 -0.776 -1.199 0.817 1.00 61.20 S ATOM 487 CE MET A 36 0.211 0.195 0.228 1.00 75.12 C ATOM 0 H MET A 36 -2.443 -3.004 5.279 1.00 34.10 H new ATOM 0 HA MET A 36 0.081 -1.778 4.608 1.00 31.03 H new ATOM 0 HB2 MET A 36 -1.756 -2.546 3.006 1.00 63.12 H new ATOM 0 HB3 MET A 36 -2.788 -1.287 3.654 1.00 63.12 H new ATOM 0 HG2 MET A 36 -1.867 0.268 2.344 1.00 32.23 H new ATOM 0 HG3 MET A 36 -0.251 -0.141 2.885 1.00 32.23 H new ATOM 0 HE1 MET A 36 -0.243 0.608 -0.673 1.00 75.12 H new ATOM 0 HE2 MET A 36 0.251 0.964 0.999 1.00 75.12 H new ATOM 0 HE3 MET A 36 1.222 -0.145 0.001 1.00 75.12 H new ATOM 495 N ARG A 37 -0.894 -0.228 6.881 1.00 51.20 N ATOM 496 CA ARG A 37 -0.771 1.051 7.588 1.00 3.35 C ATOM 497 C ARG A 37 0.602 1.294 8.215 1.00 40.33 C ATOM 498 O ARG A 37 0.828 2.397 8.705 1.00 61.33 O ATOM 499 CB ARG A 37 -1.935 1.251 8.566 1.00 10.52 C ATOM 500 CG ARG A 37 -1.836 0.381 9.818 1.00 45.21 C ATOM 501 CD ARG A 37 -2.802 -0.787 9.873 1.00 41.34 C ATOM 502 NE ARG A 37 -2.958 -1.263 11.254 1.00 63.14 N ATOM 503 CZ ARG A 37 -2.010 -1.547 12.149 1.00 44.24 C ATOM 504 NH1 ARG A 37 -0.764 -1.826 11.772 1.00 42.23 N ATOM 505 NH2 ARG A 37 -2.342 -1.537 13.428 1.00 24.01 N ATOM 0 H ARG A 37 -0.862 -1.051 7.483 1.00 51.20 H new ATOM 0 HA ARG A 37 -0.845 1.831 6.830 1.00 3.35 H new ATOM 0 HB2 ARG A 37 -1.973 2.299 8.864 1.00 10.52 H new ATOM 0 HB3 ARG A 37 -2.872 1.031 8.054 1.00 10.52 H new ATOM 0 HG2 ARG A 37 -0.820 -0.006 9.893 1.00 45.21 H new ATOM 0 HG3 ARG A 37 -2.003 1.011 10.692 1.00 45.21 H new ATOM 0 HD2 ARG A 37 -3.771 -0.484 9.475 1.00 41.34 H new ATOM 0 HD3 ARG A 37 -2.438 -1.598 9.242 1.00 41.34 H new ATOM 0 HE ARG A 37 -3.919 -1.394 11.571 1.00 63.14 H new ATOM 0 HH11 ARG A 37 -0.518 -1.825 10.782 1.00 42.23 H new ATOM 0 HH12 ARG A 37 -0.055 -2.040 12.473 1.00 42.23 H new ATOM 0 HH21 ARG A 37 -3.299 -1.317 13.705 1.00 24.01 H new ATOM 0 HH22 ARG A 37 -1.642 -1.750 14.138 1.00 24.01 H new ATOM 516 N GLU A 38 1.534 0.333 8.184 1.00 44.54 N ATOM 517 CA GLU A 38 2.806 0.492 8.903 1.00 35.42 C ATOM 518 C GLU A 38 3.647 1.686 8.423 1.00 60.42 C ATOM 519 O GLU A 38 4.369 2.300 9.204 1.00 51.32 O ATOM 520 CB GLU A 38 3.640 -0.799 8.860 1.00 51.13 C ATOM 521 CG GLU A 38 4.525 -0.911 10.110 1.00 2.54 C ATOM 522 CD GLU A 38 5.584 -2.010 10.014 1.00 14.34 C ATOM 523 OE1 GLU A 38 5.266 -3.177 10.335 1.00 62.45 O ATOM 524 OE2 GLU A 38 6.763 -1.688 9.733 1.00 51.25 O ATOM 0 H GLU A 38 1.436 -0.548 7.679 1.00 44.54 H new ATOM 0 HA GLU A 38 2.527 0.705 9.935 1.00 35.42 H new ATOM 0 HB2 GLU A 38 2.979 -1.664 8.797 1.00 51.13 H new ATOM 0 HB3 GLU A 38 4.262 -0.807 7.965 1.00 51.13 H new ATOM 0 HG2 GLU A 38 5.020 0.045 10.281 1.00 2.54 H new ATOM 0 HG3 GLU A 38 3.892 -1.102 10.977 1.00 2.54 H new ATOM 529 N ALA A 39 3.543 2.025 7.143 1.00 52.40 N ATOM 530 CA ALA A 39 4.299 3.094 6.500 1.00 35.21 C ATOM 531 C ALA A 39 3.855 4.517 6.901 1.00 73.33 C ATOM 532 O ALA A 39 4.437 5.487 6.413 1.00 33.43 O ATOM 533 CB ALA A 39 4.242 2.899 4.979 1.00 64.00 C ATOM 0 H ALA A 39 2.909 1.547 6.503 1.00 52.40 H new ATOM 0 HA ALA A 39 5.327 3.019 6.854 1.00 35.21 H new ATOM 0 HB1 ALA A 39 4.805 3.694 4.489 1.00 64.00 H new ATOM 0 HB2 ALA A 39 4.676 1.934 4.719 1.00 64.00 H new ATOM 0 HB3 ALA A 39 3.204 2.931 4.647 1.00 64.00 H new ATOM 539 N GLY A 40 2.842 4.668 7.757 1.00 35.32 N ATOM 540 CA GLY A 40 2.313 5.952 8.192 1.00 14.54 C ATOM 541 C GLY A 40 0.853 5.760 8.567 1.00 31.05 C ATOM 542 O GLY A 40 0.563 5.190 9.621 1.00 71.40 O ATOM 0 H GLY A 40 2.357 3.874 8.176 1.00 35.32 H new ATOM 0 HA2 GLY A 40 2.879 6.327 9.045 1.00 14.54 H new ATOM 0 HA3 GLY A 40 2.407 6.691 7.397 1.00 14.54 H new ATOM 546 N ASP A 41 -0.063 6.144 7.675 1.00 30.31 N ATOM 547 CA ASP A 41 -1.502 5.956 7.848 1.00 2.42 C ATOM 548 C ASP A 41 -2.168 5.893 6.465 1.00 30.12 C ATOM 549 O ASP A 41 -1.554 6.242 5.458 1.00 72.30 O ATOM 550 CB ASP A 41 -2.079 7.089 8.711 1.00 54.51 C ATOM 551 CG ASP A 41 -3.425 6.682 9.306 1.00 31.01 C ATOM 552 OD1 ASP A 41 -3.442 6.056 10.388 1.00 25.13 O ATOM 553 OD2 ASP A 41 -4.478 6.913 8.674 1.00 51.23 O ATOM 0 H ASP A 41 0.181 6.602 6.797 1.00 30.31 H new ATOM 0 HA ASP A 41 -1.702 5.019 8.367 1.00 2.42 H new ATOM 0 HB2 ASP A 41 -1.381 7.335 9.512 1.00 54.51 H new ATOM 0 HB3 ASP A 41 -2.200 7.988 8.107 1.00 54.51 H new ATOM 557 N VAL A 42 -3.410 5.396 6.395 1.00 13.14 N ATOM 558 CA VAL A 42 -4.223 5.216 5.209 1.00 50.53 C ATOM 559 C VAL A 42 -5.704 5.355 5.569 1.00 73.31 C ATOM 560 O VAL A 42 -6.157 4.794 6.563 1.00 25.12 O ATOM 561 CB VAL A 42 -3.859 3.861 4.597 1.00 5.44 C ATOM 562 CG1 VAL A 42 -3.687 2.680 5.515 1.00 42.33 C ATOM 563 CG2 VAL A 42 -4.707 3.442 3.405 1.00 32.43 C ATOM 0 H VAL A 42 -3.900 5.089 7.236 1.00 13.14 H new ATOM 0 HA VAL A 42 -4.030 5.984 4.460 1.00 50.53 H new ATOM 0 HB VAL A 42 -2.854 4.119 4.263 1.00 5.44 H new ATOM 0 HG11 VAL A 42 -3.431 1.798 4.929 1.00 42.33 H new ATOM 0 HG12 VAL A 42 -2.888 2.886 6.227 1.00 42.33 H new ATOM 0 HG13 VAL A 42 -4.617 2.500 6.054 1.00 42.33 H new ATOM 0 HG21 VAL A 42 -4.372 2.470 3.044 1.00 32.43 H new ATOM 0 HG22 VAL A 42 -5.752 3.376 3.707 1.00 32.43 H new ATOM 0 HG23 VAL A 42 -4.606 4.180 2.609 1.00 32.43 H new ATOM 573 N CYS A 43 -6.451 6.086 4.734 1.00 74.33 N ATOM 574 CA CYS A 43 -7.865 6.332 4.939 1.00 10.41 C ATOM 575 C CYS A 43 -8.661 5.241 4.236 1.00 31.03 C ATOM 576 O CYS A 43 -9.478 4.565 4.867 1.00 71.02 O ATOM 577 CB CYS A 43 -8.211 7.734 4.428 1.00 22.45 C ATOM 578 SG CYS A 43 -9.930 8.203 4.803 1.00 70.04 S ATOM 0 H CYS A 43 -6.078 6.524 3.891 1.00 74.33 H new ATOM 0 HA CYS A 43 -8.121 6.299 5.998 1.00 10.41 H new ATOM 0 HB2 CYS A 43 -7.533 8.459 4.877 1.00 22.45 H new ATOM 0 HB3 CYS A 43 -8.053 7.775 3.350 1.00 22.45 H new ATOM 0 HG CYS A 43 -10.163 9.398 4.348 1.00 70.04 H new ATOM 583 N TYR A 44 -8.433 5.079 2.933 1.00 25.13 N ATOM 584 CA TYR A 44 -9.247 4.261 2.041 1.00 50.31 C ATOM 585 C TYR A 44 -8.617 2.877 1.898 1.00 14.44 C ATOM 586 O TYR A 44 -7.391 2.733 1.837 1.00 73.31 O ATOM 587 CB TYR A 44 -9.269 4.969 0.681 1.00 70.20 C ATOM 588 CG TYR A 44 -10.050 4.318 -0.449 1.00 42.43 C ATOM 589 CD1 TYR A 44 -9.477 3.252 -1.170 1.00 10.25 C ATOM 590 CD2 TYR A 44 -11.306 4.823 -0.838 1.00 14.15 C ATOM 591 CE1 TYR A 44 -10.149 2.695 -2.269 1.00 13.21 C ATOM 592 CE2 TYR A 44 -11.986 4.271 -1.943 1.00 21.23 C ATOM 593 CZ TYR A 44 -11.407 3.203 -2.667 1.00 5.24 C ATOM 594 OH TYR A 44 -12.021 2.670 -3.760 1.00 33.14 O ATOM 0 H TYR A 44 -7.651 5.529 2.456 1.00 25.13 H new ATOM 0 HA TYR A 44 -10.257 4.138 2.431 1.00 50.31 H new ATOM 0 HB2 TYR A 44 -9.672 5.970 0.832 1.00 70.20 H new ATOM 0 HB3 TYR A 44 -8.237 5.087 0.349 1.00 70.20 H new ATOM 0 HD1 TYR A 44 -8.514 2.861 -0.875 1.00 10.25 H new ATOM 0 HD2 TYR A 44 -11.751 5.638 -0.287 1.00 14.15 H new ATOM 0 HE1 TYR A 44 -9.703 1.875 -2.813 1.00 13.21 H new ATOM 0 HE2 TYR A 44 -12.948 4.664 -2.236 1.00 21.23 H new ATOM 0 HH TYR A 44 -12.878 3.122 -3.907 1.00 33.14 H new ATOM 603 N ALA A 45 -9.452 1.856 1.735 1.00 4.51 N ATOM 604 CA ALA A 45 -9.029 0.526 1.342 1.00 32.14 C ATOM 605 C ALA A 45 -10.144 -0.091 0.508 1.00 45.20 C ATOM 606 O ALA A 45 -11.320 0.018 0.877 1.00 32.44 O ATOM 607 CB ALA A 45 -8.752 -0.293 2.601 1.00 30.25 C ATOM 0 H ALA A 45 -10.459 1.936 1.876 1.00 4.51 H new ATOM 0 HA ALA A 45 -8.115 0.552 0.748 1.00 32.14 H new ATOM 0 HB1 ALA A 45 -8.433 -1.296 2.319 1.00 30.25 H new ATOM 0 HB2 ALA A 45 -7.966 0.188 3.182 1.00 30.25 H new ATOM 0 HB3 ALA A 45 -9.660 -0.356 3.201 1.00 30.25 H new ATOM 613 N ASP A 46 -9.779 -0.738 -0.595 1.00 65.24 N ATOM 614 CA ASP A 46 -10.701 -1.454 -1.459 1.00 74.31 C ATOM 615 C ASP A 46 -9.962 -2.625 -2.085 1.00 1.43 C ATOM 616 O ASP A 46 -8.842 -2.475 -2.578 1.00 4.22 O ATOM 617 CB ASP A 46 -11.269 -0.526 -2.541 1.00 24.43 C ATOM 618 CG ASP A 46 -12.387 -1.209 -3.323 1.00 42.11 C ATOM 619 OD1 ASP A 46 -13.304 -1.756 -2.671 1.00 4.41 O ATOM 620 OD2 ASP A 46 -12.378 -1.175 -4.577 1.00 32.13 O ATOM 0 H ASP A 46 -8.812 -0.778 -0.917 1.00 65.24 H new ATOM 0 HA ASP A 46 -11.544 -1.821 -0.873 1.00 74.31 H new ATOM 0 HB2 ASP A 46 -11.649 0.385 -2.079 1.00 24.43 H new ATOM 0 HB3 ASP A 46 -10.473 -0.229 -3.224 1.00 24.43 H new ATOM 624 N VAL A 47 -10.569 -3.804 -2.023 1.00 71.00 N ATOM 625 CA VAL A 47 -10.033 -5.040 -2.560 1.00 51.50 C ATOM 626 C VAL A 47 -11.226 -5.760 -3.160 1.00 53.30 C ATOM 627 O VAL A 47 -12.338 -5.729 -2.626 1.00 1.52 O ATOM 628 CB VAL A 47 -9.317 -5.882 -1.479 1.00 1.12 C ATOM 629 CG1 VAL A 47 -8.811 -7.228 -2.026 1.00 52.51 C ATOM 630 CG2 VAL A 47 -8.101 -5.127 -0.920 1.00 23.31 C ATOM 0 H VAL A 47 -11.480 -3.926 -1.581 1.00 71.00 H new ATOM 0 HA VAL A 47 -9.263 -4.854 -3.309 1.00 51.50 H new ATOM 0 HB VAL A 47 -10.058 -6.064 -0.700 1.00 1.12 H new ATOM 0 HG11 VAL A 47 -8.316 -7.782 -1.228 1.00 52.51 H new ATOM 0 HG12 VAL A 47 -9.654 -7.808 -2.401 1.00 52.51 H new ATOM 0 HG13 VAL A 47 -8.104 -7.049 -2.836 1.00 52.51 H new ATOM 0 HG21 VAL A 47 -7.611 -5.737 -0.161 1.00 23.31 H new ATOM 0 HG22 VAL A 47 -7.399 -4.920 -1.727 1.00 23.31 H new ATOM 0 HG23 VAL A 47 -8.429 -4.188 -0.475 1.00 23.31 H new ATOM 640 N TYR A 48 -10.957 -6.371 -4.299 1.00 11.12 N ATOM 641 CA TYR A 48 -11.901 -7.088 -5.119 1.00 41.54 C ATOM 642 C TYR A 48 -12.184 -8.454 -4.513 1.00 5.50 C ATOM 643 O TYR A 48 -11.814 -8.775 -3.388 1.00 1.14 O ATOM 644 CB TYR A 48 -11.297 -7.245 -6.523 1.00 24.31 C ATOM 645 CG TYR A 48 -10.479 -6.062 -6.960 1.00 45.44 C ATOM 646 CD1 TYR A 48 -11.096 -4.807 -7.074 1.00 71.33 C ATOM 647 CD2 TYR A 48 -9.088 -6.203 -7.091 1.00 25.24 C ATOM 648 CE1 TYR A 48 -10.322 -3.672 -7.366 1.00 54.11 C ATOM 649 CE2 TYR A 48 -8.329 -5.078 -7.463 1.00 43.14 C ATOM 650 CZ TYR A 48 -8.940 -3.814 -7.604 1.00 52.23 C ATOM 651 OH TYR A 48 -8.220 -2.741 -8.033 1.00 31.32 O ATOM 0 H TYR A 48 -10.017 -6.377 -4.695 1.00 11.12 H new ATOM 0 HA TYR A 48 -12.841 -6.540 -5.177 1.00 41.54 H new ATOM 0 HB2 TYR A 48 -10.671 -8.137 -6.543 1.00 24.31 H new ATOM 0 HB3 TYR A 48 -12.102 -7.405 -7.240 1.00 24.31 H new ATOM 0 HD1 TYR A 48 -12.163 -4.714 -6.938 1.00 71.33 H new ATOM 0 HD2 TYR A 48 -8.611 -7.155 -6.910 1.00 25.24 H new ATOM 0 HE1 TYR A 48 -10.783 -2.696 -7.408 1.00 54.11 H new ATOM 0 HE2 TYR A 48 -7.269 -5.183 -7.642 1.00 43.14 H new ATOM 0 HH TYR A 48 -7.283 -3.002 -8.150 1.00 31.32 H new ATOM 660 N ARG A 49 -12.767 -9.296 -5.357 1.00 52.52 N ATOM 661 CA ARG A 49 -12.729 -10.741 -5.202 1.00 13.42 C ATOM 662 C ARG A 49 -11.327 -11.245 -4.835 1.00 62.45 C ATOM 663 O ARG A 49 -11.238 -12.003 -3.871 1.00 11.21 O ATOM 664 CB ARG A 49 -13.287 -11.410 -6.465 1.00 2.30 C ATOM 665 CG ARG A 49 -12.480 -11.111 -7.740 1.00 2.30 C ATOM 666 CD ARG A 49 -13.306 -11.475 -8.975 1.00 30.02 C ATOM 667 NE ARG A 49 -12.490 -11.485 -10.201 1.00 10.31 N ATOM 668 CZ ARG A 49 -12.950 -11.654 -11.446 1.00 70.43 C ATOM 669 NH1 ARG A 49 -14.247 -11.780 -11.686 1.00 31.32 N ATOM 670 NH2 ARG A 49 -12.094 -11.721 -12.457 1.00 72.41 N ATOM 0 H ARG A 49 -13.286 -8.988 -6.179 1.00 52.52 H new ATOM 0 HA ARG A 49 -13.366 -11.020 -4.363 1.00 13.42 H new ATOM 0 HB2 ARG A 49 -13.316 -12.489 -6.310 1.00 2.30 H new ATOM 0 HB3 ARG A 49 -14.316 -11.082 -6.613 1.00 2.30 H new ATOM 0 HG2 ARG A 49 -12.209 -10.056 -7.771 1.00 2.30 H new ATOM 0 HG3 ARG A 49 -11.549 -11.679 -7.734 1.00 2.30 H new ATOM 0 HD2 ARG A 49 -13.758 -12.457 -8.832 1.00 30.02 H new ATOM 0 HD3 ARG A 49 -14.122 -10.762 -9.089 1.00 30.02 H new ATOM 0 HE ARG A 49 -11.485 -11.351 -10.091 1.00 10.31 H new ATOM 0 HH11 ARG A 49 -14.914 -11.749 -10.915 1.00 31.32 H new ATOM 0 HH12 ARG A 49 -14.579 -11.908 -12.642 1.00 31.32 H new ATOM 0 HH21 ARG A 49 -11.092 -11.644 -12.283 1.00 72.41 H new ATOM 0 HH22 ARG A 49 -12.438 -11.850 -13.409 1.00 72.41 H new ATOM 681 N ASP A 50 -10.263 -10.865 -5.566 1.00 61.15 N ATOM 682 CA ASP A 50 -8.884 -11.270 -5.317 1.00 41.15 C ATOM 683 C ASP A 50 -7.904 -10.658 -6.326 1.00 31.42 C ATOM 684 O ASP A 50 -8.273 -9.859 -7.196 1.00 11.13 O ATOM 685 CB ASP A 50 -8.724 -12.816 -5.307 1.00 52.55 C ATOM 686 CG ASP A 50 -9.163 -13.520 -6.598 1.00 44.24 C ATOM 687 OD1 ASP A 50 -8.928 -13.008 -7.718 1.00 12.42 O ATOM 688 OD2 ASP A 50 -9.792 -14.603 -6.501 1.00 22.14 O ATOM 0 H ASP A 50 -10.352 -10.246 -6.372 1.00 61.15 H new ATOM 0 HA ASP A 50 -8.639 -10.887 -4.327 1.00 41.15 H new ATOM 0 HB2 ASP A 50 -7.678 -13.057 -5.117 1.00 52.55 H new ATOM 0 HB3 ASP A 50 -9.301 -13.221 -4.476 1.00 52.55 H new ATOM 692 N GLY A 51 -6.626 -11.011 -6.156 1.00 42.53 N ATOM 693 CA GLY A 51 -5.513 -10.835 -7.077 1.00 14.21 C ATOM 694 C GLY A 51 -4.820 -9.484 -6.975 1.00 0.23 C ATOM 695 O GLY A 51 -3.601 -9.421 -7.143 1.00 32.05 O ATOM 0 H GLY A 51 -6.324 -11.466 -5.294 1.00 42.53 H new ATOM 0 HA2 GLY A 51 -4.779 -11.621 -6.896 1.00 14.21 H new ATOM 0 HA3 GLY A 51 -5.876 -10.967 -8.096 1.00 14.21 H new ATOM 699 N THR A 52 -5.548 -8.413 -6.686 1.00 41.54 N ATOM 700 CA THR A 52 -5.026 -7.050 -6.606 1.00 54.41 C ATOM 701 C THR A 52 -5.856 -6.267 -5.566 1.00 14.11 C ATOM 702 O THR A 52 -6.753 -6.838 -4.941 1.00 31.13 O ATOM 703 CB THR A 52 -4.993 -6.408 -8.022 1.00 63.03 C ATOM 704 OG1 THR A 52 -5.990 -6.947 -8.880 1.00 34.04 O ATOM 705 CG2 THR A 52 -3.661 -6.578 -8.761 1.00 44.42 C ATOM 0 H THR A 52 -6.548 -8.468 -6.495 1.00 41.54 H new ATOM 0 HA THR A 52 -3.992 -7.035 -6.261 1.00 54.41 H new ATOM 0 HB THR A 52 -5.164 -5.351 -7.817 1.00 63.03 H new ATOM 0 HG1 THR A 52 -6.876 -6.786 -8.494 1.00 34.04 H new ATOM 0 HG21 THR A 52 -3.724 -6.101 -9.739 1.00 44.42 H new ATOM 0 HG22 THR A 52 -2.862 -6.114 -8.182 1.00 44.42 H new ATOM 0 HG23 THR A 52 -3.448 -7.639 -8.888 1.00 44.42 H new ATOM 713 N GLY A 53 -5.565 -4.986 -5.342 1.00 53.41 N ATOM 714 CA GLY A 53 -6.387 -4.057 -4.569 1.00 32.42 C ATOM 715 C GLY A 53 -5.943 -2.633 -4.843 1.00 63.30 C ATOM 716 O GLY A 53 -4.912 -2.429 -5.489 1.00 43.23 O ATOM 0 H GLY A 53 -4.718 -4.551 -5.708 1.00 53.41 H new ATOM 0 HA2 GLY A 53 -7.437 -4.178 -4.834 1.00 32.42 H new ATOM 0 HA3 GLY A 53 -6.299 -4.277 -3.505 1.00 32.42 H new ATOM 720 N VAL A 54 -6.699 -1.657 -4.348 1.00 43.11 N ATOM 721 CA VAL A 54 -6.484 -0.254 -4.648 1.00 41.12 C ATOM 722 C VAL A 54 -6.745 0.571 -3.385 1.00 21.24 C ATOM 723 O VAL A 54 -7.681 0.317 -2.628 1.00 30.42 O ATOM 724 CB VAL A 54 -7.318 0.109 -5.892 1.00 42.11 C ATOM 725 CG1 VAL A 54 -8.835 -0.082 -5.744 1.00 23.44 C ATOM 726 CG2 VAL A 54 -7.015 1.532 -6.344 1.00 14.22 C ATOM 0 H VAL A 54 -7.486 -1.825 -3.721 1.00 43.11 H new ATOM 0 HA VAL A 54 -5.453 -0.023 -4.917 1.00 41.12 H new ATOM 0 HB VAL A 54 -7.008 -0.609 -6.651 1.00 42.11 H new ATOM 0 HG11 VAL A 54 -9.330 0.201 -6.673 1.00 23.44 H new ATOM 0 HG12 VAL A 54 -9.050 -1.127 -5.522 1.00 23.44 H new ATOM 0 HG13 VAL A 54 -9.203 0.545 -4.932 1.00 23.44 H new ATOM 0 HG21 VAL A 54 -7.613 1.770 -7.223 1.00 14.22 H new ATOM 0 HG22 VAL A 54 -7.257 2.228 -5.541 1.00 14.22 H new ATOM 0 HG23 VAL A 54 -5.957 1.618 -6.591 1.00 14.22 H new ATOM 736 N VAL A 55 -5.856 1.521 -3.101 1.00 30.23 N ATOM 737 CA VAL A 55 -5.637 2.056 -1.761 1.00 32.23 C ATOM 738 C VAL A 55 -5.393 3.561 -1.876 1.00 11.54 C ATOM 739 O VAL A 55 -4.802 4.007 -2.856 1.00 73.32 O ATOM 740 CB VAL A 55 -4.431 1.301 -1.156 1.00 42.13 C ATOM 741 CG1 VAL A 55 -3.965 1.914 0.170 1.00 23.34 C ATOM 742 CG2 VAL A 55 -4.734 -0.189 -0.960 1.00 43.34 C ATOM 0 H VAL A 55 -5.258 1.947 -3.809 1.00 30.23 H new ATOM 0 HA VAL A 55 -6.496 1.915 -1.106 1.00 32.23 H new ATOM 0 HB VAL A 55 -3.621 1.402 -1.879 1.00 42.13 H new ATOM 0 HG11 VAL A 55 -3.116 1.348 0.554 1.00 23.34 H new ATOM 0 HG12 VAL A 55 -3.667 2.950 0.007 1.00 23.34 H new ATOM 0 HG13 VAL A 55 -4.780 1.881 0.893 1.00 23.34 H new ATOM 0 HG21 VAL A 55 -3.862 -0.685 -0.533 1.00 43.34 H new ATOM 0 HG22 VAL A 55 -5.582 -0.302 -0.285 1.00 43.34 H new ATOM 0 HG23 VAL A 55 -4.973 -0.641 -1.922 1.00 43.34 H new ATOM 752 N GLU A 56 -5.848 4.357 -0.906 1.00 44.40 N ATOM 753 CA GLU A 56 -5.664 5.803 -0.913 1.00 11.45 C ATOM 754 C GLU A 56 -5.193 6.188 0.487 1.00 52.34 C ATOM 755 O GLU A 56 -5.895 6.004 1.487 1.00 64.14 O ATOM 756 CB GLU A 56 -6.908 6.530 -1.465 1.00 1.42 C ATOM 757 CG GLU A 56 -6.574 7.779 -2.298 1.00 64.11 C ATOM 758 CD GLU A 56 -6.317 9.041 -1.476 1.00 33.14 C ATOM 759 OE1 GLU A 56 -6.454 9.000 -0.234 1.00 34.43 O ATOM 760 OE2 GLU A 56 -6.079 10.105 -2.092 1.00 13.55 O ATOM 0 H GLU A 56 -6.356 4.012 -0.092 1.00 44.40 H new ATOM 0 HA GLU A 56 -4.894 6.135 -1.609 1.00 11.45 H new ATOM 0 HB2 GLU A 56 -7.481 5.836 -2.080 1.00 1.42 H new ATOM 0 HB3 GLU A 56 -7.548 6.820 -0.632 1.00 1.42 H new ATOM 0 HG2 GLU A 56 -5.693 7.570 -2.904 1.00 64.11 H new ATOM 0 HG3 GLU A 56 -7.397 7.971 -2.987 1.00 64.11 H new ATOM 765 N PHE A 57 -3.903 6.510 0.530 1.00 42.10 N ATOM 766 CA PHE A 57 -3.062 6.852 1.656 1.00 11.31 C ATOM 767 C PHE A 57 -3.217 8.331 1.988 1.00 71.40 C ATOM 768 O PHE A 57 -3.716 9.115 1.183 1.00 65.10 O ATOM 769 CB PHE A 57 -1.605 6.564 1.269 1.00 2.22 C ATOM 770 CG PHE A 57 -0.896 5.458 2.027 1.00 12.35 C ATOM 771 CD1 PHE A 57 -1.421 4.146 2.098 1.00 3.14 C ATOM 772 CD2 PHE A 57 0.376 5.742 2.556 1.00 63.44 C ATOM 773 CE1 PHE A 57 -0.617 3.104 2.583 1.00 10.51 C ATOM 774 CE2 PHE A 57 1.192 4.702 3.027 1.00 52.32 C ATOM 775 CZ PHE A 57 0.701 3.384 2.987 1.00 4.53 C ATOM 0 H PHE A 57 -3.364 6.538 -0.335 1.00 42.10 H new ATOM 0 HA PHE A 57 -3.348 6.265 2.529 1.00 11.31 H new ATOM 0 HB2 PHE A 57 -1.579 6.317 0.208 1.00 2.22 H new ATOM 0 HB3 PHE A 57 -1.033 7.483 1.397 1.00 2.22 H new ATOM 0 HD1 PHE A 57 -2.434 3.948 1.781 1.00 3.14 H new ATOM 0 HD2 PHE A 57 0.726 6.763 2.600 1.00 63.44 H new ATOM 0 HE1 PHE A 57 -1.005 2.098 2.646 1.00 10.51 H new ATOM 0 HE2 PHE A 57 2.179 4.910 3.413 1.00 52.32 H new ATOM 0 HZ PHE A 57 1.350 2.570 3.273 1.00 4.53 H new ATOM 784 N VAL A 58 -2.704 8.756 3.140 1.00 21.33 N ATOM 785 CA VAL A 58 -2.977 10.114 3.594 1.00 14.53 C ATOM 786 C VAL A 58 -2.217 11.145 2.767 1.00 62.04 C ATOM 787 O VAL A 58 -2.799 12.161 2.395 1.00 61.31 O ATOM 788 CB VAL A 58 -2.725 10.263 5.111 1.00 73.12 C ATOM 789 CG1 VAL A 58 -3.765 9.451 5.897 1.00 51.22 C ATOM 790 CG2 VAL A 58 -1.319 9.810 5.541 1.00 71.13 C ATOM 0 H VAL A 58 -2.115 8.199 3.759 1.00 21.33 H new ATOM 0 HA VAL A 58 -4.037 10.312 3.434 1.00 14.53 H new ATOM 0 HB VAL A 58 -2.810 11.327 5.332 1.00 73.12 H new ATOM 0 HG11 VAL A 58 -3.581 9.561 6.966 1.00 51.22 H new ATOM 0 HG12 VAL A 58 -4.765 9.816 5.662 1.00 51.22 H new ATOM 0 HG13 VAL A 58 -3.689 8.399 5.622 1.00 51.22 H new ATOM 0 HG21 VAL A 58 -1.208 9.941 6.617 1.00 71.13 H new ATOM 0 HG22 VAL A 58 -1.182 8.759 5.287 1.00 71.13 H new ATOM 0 HG23 VAL A 58 -0.570 10.409 5.023 1.00 71.13 H new ATOM 800 N ARG A 59 -0.944 10.902 2.441 1.00 4.22 N ATOM 801 CA ARG A 59 -0.127 11.854 1.707 1.00 61.13 C ATOM 802 C ARG A 59 0.946 11.108 0.931 1.00 54.31 C ATOM 803 O ARG A 59 1.299 9.980 1.284 1.00 11.34 O ATOM 804 CB ARG A 59 0.456 12.863 2.708 1.00 30.14 C ATOM 805 CG ARG A 59 0.782 14.208 2.054 1.00 10.45 C ATOM 806 CD ARG A 59 1.108 15.242 3.131 1.00 52.51 C ATOM 807 NE ARG A 59 1.458 16.542 2.541 1.00 43.14 N ATOM 808 CZ ARG A 59 1.312 17.715 3.164 1.00 33.03 C ATOM 809 NH1 ARG A 59 1.039 17.763 4.466 1.00 61.20 N ATOM 810 NH2 ARG A 59 1.446 18.847 2.489 1.00 32.13 N ATOM 0 H ARG A 59 -0.457 10.038 2.681 1.00 4.22 H new ATOM 0 HA ARG A 59 -0.718 12.407 0.977 1.00 61.13 H new ATOM 0 HB2 ARG A 59 -0.255 13.019 3.519 1.00 30.14 H new ATOM 0 HB3 ARG A 59 1.361 12.449 3.153 1.00 30.14 H new ATOM 0 HG2 ARG A 59 1.628 14.097 1.375 1.00 10.45 H new ATOM 0 HG3 ARG A 59 -0.064 14.547 1.456 1.00 10.45 H new ATOM 0 HD2 ARG A 59 0.251 15.361 3.794 1.00 52.51 H new ATOM 0 HD3 ARG A 59 1.936 14.884 3.742 1.00 52.51 H new ATOM 0 HE ARG A 59 1.837 16.549 1.594 1.00 43.14 H new ATOM 0 HH11 ARG A 59 0.939 16.899 4.998 1.00 61.20 H new ATOM 0 HH12 ARG A 59 0.930 18.664 4.931 1.00 61.20 H new ATOM 0 HH21 ARG A 59 1.661 18.824 1.492 1.00 32.13 H new ATOM 0 HH22 ARG A 59 1.334 19.742 2.966 1.00 32.13 H new ATOM 821 N LYS A 60 1.511 11.758 -0.091 1.00 42.33 N ATOM 822 CA LYS A 60 2.564 11.180 -0.920 1.00 20.33 C ATOM 823 C LYS A 60 3.830 10.913 -0.095 1.00 43.51 C ATOM 824 O LYS A 60 4.644 10.110 -0.548 1.00 21.43 O ATOM 825 CB LYS A 60 2.837 12.092 -2.133 1.00 71.20 C ATOM 826 CG LYS A 60 3.900 11.507 -3.086 1.00 41.11 C ATOM 827 CD LYS A 60 3.793 12.034 -4.530 1.00 71.20 C ATOM 828 CE LYS A 60 3.844 10.885 -5.544 1.00 61.04 C ATOM 829 NZ LYS A 60 3.873 11.369 -6.936 1.00 0.42 N ATOM 0 H LYS A 60 1.247 12.704 -0.365 1.00 42.33 H new ATOM 0 HA LYS A 60 2.231 10.214 -1.299 1.00 20.33 H new ATOM 0 HB2 LYS A 60 1.908 12.248 -2.682 1.00 71.20 H new ATOM 0 HB3 LYS A 60 3.168 13.069 -1.781 1.00 71.20 H new ATOM 0 HG2 LYS A 60 4.891 11.738 -2.697 1.00 41.11 H new ATOM 0 HG3 LYS A 60 3.807 10.421 -3.097 1.00 41.11 H new ATOM 0 HD2 LYS A 60 2.862 12.588 -4.650 1.00 71.20 H new ATOM 0 HD3 LYS A 60 4.606 12.732 -4.726 1.00 71.20 H new ATOM 0 HE2 LYS A 60 4.728 10.275 -5.355 1.00 61.04 H new ATOM 0 HE3 LYS A 60 2.976 10.241 -5.404 1.00 61.04 H new ATOM 0 HZ1 LYS A 60 3.147 10.873 -7.491 1.00 0.42 H new ATOM 0 HZ2 LYS A 60 3.683 12.391 -6.952 1.00 0.42 H new ATOM 0 HZ3 LYS A 60 4.810 11.185 -7.348 1.00 0.42 H new ATOM 839 N GLU A 61 3.985 11.557 1.076 1.00 32.41 N ATOM 840 CA GLU A 61 5.076 11.340 2.031 1.00 60.32 C ATOM 841 C GLU A 61 5.155 9.846 2.354 1.00 42.14 C ATOM 842 O GLU A 61 6.101 9.151 1.974 1.00 2.31 O ATOM 843 CB GLU A 61 4.880 12.153 3.336 1.00 62.43 C ATOM 844 CG GLU A 61 4.337 13.575 3.203 1.00 14.51 C ATOM 845 CD GLU A 61 5.350 14.600 2.726 1.00 15.53 C ATOM 846 OE1 GLU A 61 6.258 14.251 1.935 1.00 61.22 O ATOM 847 OE2 GLU A 61 5.193 15.789 3.072 1.00 52.42 O ATOM 0 H GLU A 61 3.326 12.269 1.391 1.00 32.41 H new ATOM 0 HA GLU A 61 6.005 11.684 1.576 1.00 60.32 H new ATOM 0 HB2 GLU A 61 4.205 11.594 3.983 1.00 62.43 H new ATOM 0 HB3 GLU A 61 5.841 12.206 3.848 1.00 62.43 H new ATOM 0 HG2 GLU A 61 3.497 13.565 2.509 1.00 14.51 H new ATOM 0 HG3 GLU A 61 3.948 13.892 4.170 1.00 14.51 H new ATOM 852 N ASP A 62 4.094 9.373 3.006 1.00 41.20 N ATOM 853 CA ASP A 62 3.976 8.044 3.587 1.00 73.30 C ATOM 854 C ASP A 62 3.750 7.043 2.475 1.00 3.35 C ATOM 855 O ASP A 62 4.319 5.952 2.492 1.00 2.53 O ATOM 856 CB ASP A 62 2.823 8.028 4.595 1.00 42.14 C ATOM 857 CG ASP A 62 3.068 8.928 5.805 1.00 61.12 C ATOM 858 OD1 ASP A 62 4.229 9.138 6.227 1.00 63.13 O ATOM 859 OD2 ASP A 62 2.083 9.479 6.329 1.00 25.45 O ATOM 0 H ASP A 62 3.255 9.936 3.148 1.00 41.20 H new ATOM 0 HA ASP A 62 4.890 7.775 4.117 1.00 73.30 H new ATOM 0 HB2 ASP A 62 1.908 8.344 4.095 1.00 42.14 H new ATOM 0 HB3 ASP A 62 2.663 7.006 4.937 1.00 42.14 H new ATOM 863 N MET A 63 2.997 7.446 1.446 1.00 32.35 N ATOM 864 CA MET A 63 2.896 6.678 0.220 1.00 4.32 C ATOM 865 C MET A 63 4.303 6.343 -0.305 1.00 43.10 C ATOM 866 O MET A 63 4.621 5.179 -0.516 1.00 35.01 O ATOM 867 CB MET A 63 2.036 7.420 -0.805 1.00 35.12 C ATOM 868 CG MET A 63 1.614 6.469 -1.917 1.00 24.44 C ATOM 869 SD MET A 63 0.753 7.239 -3.301 1.00 74.13 S ATOM 870 CE MET A 63 2.072 8.274 -3.955 1.00 52.50 C ATOM 0 H MET A 63 2.449 8.306 1.447 1.00 32.35 H new ATOM 0 HA MET A 63 2.394 5.731 0.417 1.00 4.32 H new ATOM 0 HB2 MET A 63 1.155 7.837 -0.318 1.00 35.12 H new ATOM 0 HB3 MET A 63 2.595 8.257 -1.224 1.00 35.12 H new ATOM 0 HG2 MET A 63 2.502 5.964 -2.298 1.00 24.44 H new ATOM 0 HG3 MET A 63 0.969 5.701 -1.491 1.00 24.44 H new ATOM 0 HE1 MET A 63 1.902 8.453 -5.017 1.00 52.50 H new ATOM 0 HE2 MET A 63 2.085 9.226 -3.424 1.00 52.50 H new ATOM 0 HE3 MET A 63 3.030 7.771 -3.821 1.00 52.50 H new ATOM 878 N THR A 64 5.181 7.331 -0.460 1.00 64.14 N ATOM 879 CA THR A 64 6.560 7.110 -0.889 1.00 22.42 C ATOM 880 C THR A 64 7.414 6.376 0.158 1.00 41.30 C ATOM 881 O THR A 64 8.498 5.924 -0.192 1.00 41.52 O ATOM 882 CB THR A 64 7.197 8.439 -1.339 1.00 23.11 C ATOM 883 OG1 THR A 64 6.402 9.001 -2.366 1.00 20.22 O ATOM 884 CG2 THR A 64 8.617 8.276 -1.897 1.00 31.02 C ATOM 0 H THR A 64 4.955 8.311 -0.291 1.00 64.14 H new ATOM 0 HA THR A 64 6.529 6.437 -1.746 1.00 22.42 H new ATOM 0 HB THR A 64 7.252 9.073 -0.454 1.00 23.11 H new ATOM 0 HG1 THR A 64 5.640 9.473 -1.969 1.00 20.22 H new ATOM 0 HG21 THR A 64 9.005 9.250 -2.195 1.00 31.02 H new ATOM 0 HG22 THR A 64 9.262 7.847 -1.130 1.00 31.02 H new ATOM 0 HG23 THR A 64 8.594 7.615 -2.763 1.00 31.02 H new ATOM 892 N TYR A 65 7.009 6.196 1.415 1.00 33.12 N ATOM 893 CA TYR A 65 7.739 5.303 2.320 1.00 64.22 C ATOM 894 C TYR A 65 7.354 3.846 2.045 1.00 52.32 C ATOM 895 O TYR A 65 8.190 2.945 2.097 1.00 40.13 O ATOM 896 CB TYR A 65 7.459 5.696 3.771 1.00 41.43 C ATOM 897 CG TYR A 65 8.317 4.968 4.786 1.00 3.24 C ATOM 898 CD1 TYR A 65 9.575 5.485 5.142 1.00 14.22 C ATOM 899 CD2 TYR A 65 7.845 3.802 5.413 1.00 21.45 C ATOM 900 CE1 TYR A 65 10.326 4.876 6.163 1.00 74.24 C ATOM 901 CE2 TYR A 65 8.572 3.210 6.462 1.00 3.21 C ATOM 902 CZ TYR A 65 9.816 3.754 6.849 1.00 64.21 C ATOM 903 OH TYR A 65 10.552 3.145 7.819 1.00 44.51 O ATOM 0 H TYR A 65 6.193 6.648 1.827 1.00 33.12 H new ATOM 0 HA TYR A 65 8.810 5.401 2.145 1.00 64.22 H new ATOM 0 HB2 TYR A 65 7.615 6.769 3.882 1.00 41.43 H new ATOM 0 HB3 TYR A 65 6.410 5.502 3.993 1.00 41.43 H new ATOM 0 HD1 TYR A 65 9.966 6.352 4.630 1.00 14.22 H new ATOM 0 HD2 TYR A 65 6.917 3.357 5.087 1.00 21.45 H new ATOM 0 HE1 TYR A 65 11.298 5.269 6.423 1.00 74.24 H new ATOM 0 HE2 TYR A 65 8.179 2.342 6.970 1.00 3.21 H new ATOM 0 HH TYR A 65 10.047 2.390 8.187 1.00 44.51 H new ATOM 912 N ALA A 66 6.092 3.603 1.699 1.00 21.25 N ATOM 913 CA ALA A 66 5.533 2.267 1.533 1.00 75.20 C ATOM 914 C ALA A 66 6.181 1.568 0.335 1.00 3.14 C ATOM 915 O ALA A 66 6.490 0.384 0.424 1.00 0.12 O ATOM 916 CB ALA A 66 4.015 2.359 1.381 1.00 23.14 C ATOM 0 H ALA A 66 5.416 4.347 1.523 1.00 21.25 H new ATOM 0 HA ALA A 66 5.748 1.668 2.418 1.00 75.20 H new ATOM 0 HB1 ALA A 66 3.600 1.359 1.257 1.00 23.14 H new ATOM 0 HB2 ALA A 66 3.588 2.821 2.271 1.00 23.14 H new ATOM 0 HB3 ALA A 66 3.773 2.963 0.507 1.00 23.14 H new ATOM 922 N VAL A 67 6.507 2.307 -0.728 1.00 73.00 N ATOM 923 CA VAL A 67 7.223 1.778 -1.901 1.00 60.44 C ATOM 924 C VAL A 67 8.621 1.255 -1.511 1.00 72.10 C ATOM 925 O VAL A 67 9.271 0.546 -2.275 1.00 72.30 O ATOM 926 CB VAL A 67 7.333 2.871 -2.999 1.00 52.52 C ATOM 927 CG1 VAL A 67 7.893 2.350 -4.335 1.00 33.11 C ATOM 928 CG2 VAL A 67 5.984 3.515 -3.335 1.00 11.24 C ATOM 0 H VAL A 67 6.281 3.299 -0.804 1.00 73.00 H new ATOM 0 HA VAL A 67 6.653 0.938 -2.298 1.00 60.44 H new ATOM 0 HB VAL A 67 8.017 3.595 -2.556 1.00 52.52 H new ATOM 0 HG11 VAL A 67 7.941 3.168 -5.053 1.00 33.11 H new ATOM 0 HG12 VAL A 67 8.893 1.946 -4.178 1.00 33.11 H new ATOM 0 HG13 VAL A 67 7.242 1.566 -4.721 1.00 33.11 H new ATOM 0 HG21 VAL A 67 6.124 4.271 -4.108 1.00 11.24 H new ATOM 0 HG22 VAL A 67 5.296 2.751 -3.695 1.00 11.24 H new ATOM 0 HG23 VAL A 67 5.571 3.983 -2.441 1.00 11.24 H new ATOM 938 N ARG A 68 9.138 1.645 -0.345 1.00 40.51 N ATOM 939 CA ARG A 68 10.550 1.528 0.008 1.00 63.01 C ATOM 940 C ARG A 68 10.760 0.667 1.239 1.00 61.42 C ATOM 941 O ARG A 68 11.892 0.255 1.492 1.00 51.14 O ATOM 942 CB ARG A 68 11.111 2.932 0.255 1.00 74.12 C ATOM 943 CG ARG A 68 10.755 3.937 -0.849 1.00 0.44 C ATOM 944 CD ARG A 68 11.319 3.568 -2.229 1.00 20.15 C ATOM 945 NE ARG A 68 12.782 3.413 -2.218 1.00 74.20 N ATOM 946 CZ ARG A 68 13.515 2.810 -3.162 1.00 62.03 C ATOM 947 NH1 ARG A 68 12.953 2.200 -4.203 1.00 55.13 N ATOM 948 NH2 ARG A 68 14.835 2.816 -3.063 1.00 71.34 N ATOM 0 H ARG A 68 8.572 2.060 0.395 1.00 40.51 H new ATOM 0 HA ARG A 68 11.072 1.044 -0.817 1.00 63.01 H new ATOM 0 HB2 ARG A 68 10.734 3.303 1.208 1.00 74.12 H new ATOM 0 HB3 ARG A 68 12.196 2.871 0.344 1.00 74.12 H new ATOM 0 HG2 ARG A 68 9.670 4.016 -0.920 1.00 0.44 H new ATOM 0 HG3 ARG A 68 11.128 4.921 -0.566 1.00 0.44 H new ATOM 0 HD2 ARG A 68 10.861 2.639 -2.568 1.00 20.15 H new ATOM 0 HD3 ARG A 68 11.044 4.340 -2.948 1.00 20.15 H new ATOM 0 HE ARG A 68 13.283 3.800 -1.418 1.00 74.20 H new ATOM 0 HH11 ARG A 68 11.937 2.184 -4.297 1.00 55.13 H new ATOM 0 HH12 ARG A 68 13.538 1.749 -4.907 1.00 55.13 H new ATOM 0 HH21 ARG A 68 15.285 3.277 -2.272 1.00 71.34 H new ATOM 0 HH22 ARG A 68 15.402 2.359 -3.777 1.00 71.34 H new ATOM 959 N LYS A 69 9.692 0.443 2.004 1.00 60.44 N ATOM 960 CA LYS A 69 9.689 -0.333 3.237 1.00 61.24 C ATOM 961 C LYS A 69 8.562 -1.354 3.318 1.00 4.14 C ATOM 962 O LYS A 69 8.686 -2.286 4.108 1.00 4.41 O ATOM 963 CB LYS A 69 9.607 0.630 4.431 1.00 33.31 C ATOM 964 CG LYS A 69 10.981 1.206 4.805 1.00 64.23 C ATOM 965 CD LYS A 69 11.603 0.475 5.999 1.00 14.12 C ATOM 966 CE LYS A 69 11.964 -0.971 5.638 1.00 4.53 C ATOM 967 NZ LYS A 69 12.672 -1.656 6.735 1.00 60.23 N ATOM 0 H LYS A 69 8.771 0.813 1.770 1.00 60.44 H new ATOM 0 HA LYS A 69 10.616 -0.906 3.256 1.00 61.24 H new ATOM 0 HB2 LYS A 69 8.925 1.446 4.192 1.00 33.31 H new ATOM 0 HB3 LYS A 69 9.188 0.106 5.290 1.00 33.31 H new ATOM 0 HG2 LYS A 69 11.650 1.134 3.947 1.00 64.23 H new ATOM 0 HG3 LYS A 69 10.878 2.265 5.042 1.00 64.23 H new ATOM 0 HD2 LYS A 69 12.497 1.005 6.327 1.00 14.12 H new ATOM 0 HD3 LYS A 69 10.905 0.480 6.836 1.00 14.12 H new ATOM 0 HE2 LYS A 69 11.055 -1.521 5.394 1.00 4.53 H new ATOM 0 HE3 LYS A 69 12.589 -0.976 4.745 1.00 4.53 H new ATOM 0 HZ1 LYS A 69 12.897 -2.630 6.448 1.00 60.23 H new ATOM 0 HZ2 LYS A 69 13.553 -1.147 6.951 1.00 60.23 H new ATOM 0 HZ3 LYS A 69 12.067 -1.675 7.580 1.00 60.23 H new ATOM 977 N LEU A 70 7.493 -1.232 2.533 1.00 63.41 N ATOM 978 CA LEU A 70 6.265 -2.008 2.708 1.00 63.44 C ATOM 979 C LEU A 70 6.040 -2.932 1.501 1.00 4.23 C ATOM 980 O LEU A 70 4.956 -3.505 1.381 1.00 52.32 O ATOM 981 CB LEU A 70 5.090 -1.039 3.015 1.00 24.23 C ATOM 982 CG LEU A 70 3.952 -1.485 3.963 1.00 51.33 C ATOM 983 CD1 LEU A 70 3.035 -2.595 3.444 1.00 11.24 C ATOM 984 CD2 LEU A 70 4.485 -1.884 5.344 1.00 75.41 C ATOM 0 H LEU A 70 7.454 -0.583 1.747 1.00 63.41 H new ATOM 0 HA LEU A 70 6.342 -2.677 3.565 1.00 63.44 H new ATOM 0 HB2 LEU A 70 5.520 -0.128 3.430 1.00 24.23 H new ATOM 0 HB3 LEU A 70 4.633 -0.770 2.063 1.00 24.23 H new ATOM 0 HG LEU A 70 3.331 -0.591 4.029 1.00 51.33 H new ATOM 0 HD11 LEU A 70 2.278 -2.822 4.194 1.00 11.24 H new ATOM 0 HD12 LEU A 70 2.549 -2.266 2.526 1.00 11.24 H new ATOM 0 HD13 LEU A 70 3.625 -3.489 3.242 1.00 11.24 H new ATOM 0 HD21 LEU A 70 3.655 -2.191 5.980 1.00 75.41 H new ATOM 0 HD22 LEU A 70 5.186 -2.712 5.238 1.00 75.41 H new ATOM 0 HD23 LEU A 70 4.994 -1.033 5.797 1.00 75.41 H new ATOM 995 N ASP A 71 7.026 -3.119 0.608 1.00 64.44 N ATOM 996 CA ASP A 71 6.861 -3.963 -0.577 1.00 63.24 C ATOM 997 C ASP A 71 7.419 -5.377 -0.371 1.00 22.31 C ATOM 998 O ASP A 71 8.218 -5.635 0.530 1.00 55.53 O ATOM 999 CB ASP A 71 7.412 -3.301 -1.862 1.00 54.52 C ATOM 1000 CG ASP A 71 8.585 -4.052 -2.517 1.00 23.43 C ATOM 1001 OD1 ASP A 71 9.760 -3.842 -2.142 1.00 52.14 O ATOM 1002 OD2 ASP A 71 8.315 -4.874 -3.421 1.00 73.34 O ATOM 0 H ASP A 71 7.949 -2.692 0.689 1.00 64.44 H new ATOM 0 HA ASP A 71 5.786 -4.070 -0.723 1.00 63.24 H new ATOM 0 HB2 ASP A 71 6.602 -3.216 -2.587 1.00 54.52 H new ATOM 0 HB3 ASP A 71 7.734 -2.288 -1.623 1.00 54.52 H new ATOM 1006 N ASN A 72 6.970 -6.294 -1.232 1.00 31.23 N ATOM 1007 CA ASN A 72 7.189 -7.740 -1.250 1.00 34.33 C ATOM 1008 C ASN A 72 6.753 -8.458 0.035 1.00 23.24 C ATOM 1009 O ASN A 72 7.182 -9.579 0.316 1.00 2.52 O ATOM 1010 CB ASN A 72 8.600 -8.095 -1.741 1.00 33.41 C ATOM 1011 CG ASN A 72 8.599 -9.433 -2.466 1.00 60.00 C ATOM 1012 OD1 ASN A 72 7.687 -9.750 -3.224 1.00 73.41 O ATOM 1013 ND2 ASN A 72 9.631 -10.233 -2.296 1.00 71.23 N ATOM 0 H ASN A 72 6.382 -6.010 -2.016 1.00 31.23 H new ATOM 0 HA ASN A 72 6.506 -8.148 -1.995 1.00 34.33 H new ATOM 0 HB2 ASN A 72 8.965 -7.315 -2.409 1.00 33.41 H new ATOM 0 HB3 ASN A 72 9.285 -8.136 -0.894 1.00 33.41 H new ATOM 0 HD21 ASN A 72 9.675 -11.121 -2.795 1.00 71.23 H new ATOM 0 HD22 ASN A 72 10.386 -9.964 -1.665 1.00 71.23 H new ATOM 1019 N THR A 73 5.919 -7.786 0.828 1.00 0.14 N ATOM 1020 CA THR A 73 5.457 -8.128 2.165 1.00 21.32 C ATOM 1021 C THR A 73 4.468 -9.308 2.169 1.00 71.12 C ATOM 1022 O THR A 73 4.104 -9.852 1.123 1.00 3.40 O ATOM 1023 CB THR A 73 4.861 -6.838 2.780 1.00 42.12 C ATOM 1024 OG1 THR A 73 4.052 -6.134 1.844 1.00 64.25 O ATOM 1025 CG2 THR A 73 5.981 -5.859 3.136 1.00 34.01 C ATOM 0 H THR A 73 5.513 -6.904 0.516 1.00 0.14 H new ATOM 0 HA THR A 73 6.289 -8.482 2.773 1.00 21.32 H new ATOM 0 HB THR A 73 4.282 -7.156 3.647 1.00 42.12 H new ATOM 0 HG1 THR A 73 4.416 -5.234 1.708 1.00 64.25 H new ATOM 0 HG21 THR A 73 5.551 -4.955 3.568 1.00 34.01 H new ATOM 0 HG22 THR A 73 6.653 -6.322 3.859 1.00 34.01 H new ATOM 0 HG23 THR A 73 6.539 -5.601 2.236 1.00 34.01 H new ATOM 1033 N LYS A 74 4.064 -9.761 3.357 1.00 1.50 N ATOM 1034 CA LYS A 74 3.001 -10.745 3.581 1.00 63.22 C ATOM 1035 C LYS A 74 1.639 -10.043 3.574 1.00 23.33 C ATOM 1036 O LYS A 74 1.573 -8.820 3.684 1.00 60.01 O ATOM 1037 CB LYS A 74 3.228 -11.412 4.952 1.00 32.11 C ATOM 1038 CG LYS A 74 2.634 -12.825 5.081 1.00 42.21 C ATOM 1039 CD LYS A 74 3.570 -13.933 4.581 1.00 13.54 C ATOM 1040 CE LYS A 74 3.153 -14.520 3.230 1.00 71.13 C ATOM 1041 NZ LYS A 74 4.246 -15.306 2.627 1.00 35.31 N ATOM 0 H LYS A 74 4.486 -9.439 4.228 1.00 1.50 H new ATOM 0 HA LYS A 74 3.019 -11.496 2.792 1.00 63.22 H new ATOM 0 HB2 LYS A 74 4.300 -11.463 5.144 1.00 32.11 H new ATOM 0 HB3 LYS A 74 2.796 -10.778 5.726 1.00 32.11 H new ATOM 0 HG2 LYS A 74 2.388 -13.013 6.126 1.00 42.21 H new ATOM 0 HG3 LYS A 74 1.700 -12.870 4.521 1.00 42.21 H new ATOM 0 HD2 LYS A 74 4.581 -13.534 4.499 1.00 13.54 H new ATOM 0 HD3 LYS A 74 3.602 -14.732 5.321 1.00 13.54 H new ATOM 0 HE2 LYS A 74 2.276 -15.154 3.362 1.00 71.13 H new ATOM 0 HE3 LYS A 74 2.866 -13.715 2.554 1.00 71.13 H new ATOM 0 HZ1 LYS A 74 3.933 -15.691 1.713 1.00 35.31 H new ATOM 0 HZ2 LYS A 74 5.074 -14.694 2.480 1.00 35.31 H new ATOM 0 HZ3 LYS A 74 4.502 -16.088 3.262 1.00 35.31 H new ATOM 1051 N PHE A 75 0.553 -10.816 3.553 1.00 32.10 N ATOM 1052 CA PHE A 75 -0.816 -10.368 3.732 1.00 34.32 C ATOM 1053 C PHE A 75 -1.642 -11.492 4.356 1.00 21.14 C ATOM 1054 O PHE A 75 -1.533 -12.632 3.902 1.00 3.22 O ATOM 1055 CB PHE A 75 -1.360 -9.972 2.350 1.00 71.24 C ATOM 1056 CG PHE A 75 -2.851 -9.756 2.293 1.00 35.12 C ATOM 1057 CD1 PHE A 75 -3.691 -10.870 2.148 1.00 4.43 C ATOM 1058 CD2 PHE A 75 -3.406 -8.469 2.391 1.00 1.31 C ATOM 1059 CE1 PHE A 75 -5.083 -10.714 2.141 1.00 12.14 C ATOM 1060 CE2 PHE A 75 -4.802 -8.320 2.349 1.00 21.31 C ATOM 1061 CZ PHE A 75 -5.642 -9.434 2.248 1.00 2.23 C ATOM 0 H PHE A 75 0.615 -11.823 3.402 1.00 32.10 H new ATOM 0 HA PHE A 75 -0.869 -9.510 4.402 1.00 34.32 H new ATOM 0 HB2 PHE A 75 -0.862 -9.057 2.028 1.00 71.24 H new ATOM 0 HB3 PHE A 75 -1.092 -10.749 1.634 1.00 71.24 H new ATOM 0 HD1 PHE A 75 -3.261 -11.855 2.041 1.00 4.43 H new ATOM 0 HD2 PHE A 75 -2.767 -7.605 2.497 1.00 1.31 H new ATOM 0 HE1 PHE A 75 -5.724 -11.579 2.053 1.00 12.14 H new ATOM 0 HE2 PHE A 75 -5.233 -7.331 2.395 1.00 21.31 H new ATOM 0 HZ PHE A 75 -6.715 -9.308 2.252 1.00 2.23 H new ATOM 1070 N ARG A 76 -2.476 -11.194 5.367 1.00 72.25 N ATOM 1071 CA ARG A 76 -3.368 -12.179 5.985 1.00 41.34 C ATOM 1072 C ARG A 76 -4.635 -12.324 5.157 1.00 44.25 C ATOM 1073 O ARG A 76 -5.388 -11.366 5.019 1.00 34.02 O ATOM 1074 CB ARG A 76 -3.779 -11.785 7.415 1.00 51.32 C ATOM 1075 CG ARG A 76 -2.614 -11.782 8.411 1.00 43.35 C ATOM 1076 CD ARG A 76 -3.121 -11.888 9.854 1.00 3.50 C ATOM 1077 NE ARG A 76 -3.580 -13.245 10.183 1.00 12.42 N ATOM 1078 CZ ARG A 76 -4.144 -13.631 11.330 1.00 33.30 C ATOM 1079 NH1 ARG A 76 -4.439 -12.748 12.276 1.00 43.45 N ATOM 1080 NH2 ARG A 76 -4.404 -14.919 11.502 1.00 64.01 N ATOM 0 H ARG A 76 -2.548 -10.262 5.776 1.00 72.25 H new ATOM 0 HA ARG A 76 -2.814 -13.117 6.027 1.00 41.34 H new ATOM 0 HB2 ARG A 76 -4.230 -10.793 7.394 1.00 51.32 H new ATOM 0 HB3 ARG A 76 -4.545 -12.476 7.767 1.00 51.32 H new ATOM 0 HG2 ARG A 76 -1.945 -12.615 8.195 1.00 43.35 H new ATOM 0 HG3 ARG A 76 -2.033 -10.868 8.293 1.00 43.35 H new ATOM 0 HD2 ARG A 76 -2.324 -11.600 10.539 1.00 3.50 H new ATOM 0 HD3 ARG A 76 -3.939 -11.184 10.002 1.00 3.50 H new ATOM 0 HE ARG A 76 -3.456 -13.960 9.467 1.00 12.42 H new ATOM 0 HH11 ARG A 76 -4.235 -11.759 12.132 1.00 43.45 H new ATOM 0 HH12 ARG A 76 -4.870 -13.058 13.147 1.00 43.45 H new ATOM 0 HH21 ARG A 76 -4.174 -15.588 10.768 1.00 64.01 H new ATOM 0 HH22 ARG A 76 -4.835 -15.241 12.369 1.00 64.01 H new ATOM 1091 N SER A 77 -4.896 -13.521 4.646 1.00 0.33 N ATOM 1092 CA SER A 77 -6.197 -13.854 4.108 1.00 74.32 C ATOM 1093 C SER A 77 -7.119 -14.218 5.272 1.00 72.33 C ATOM 1094 O SER A 77 -6.668 -14.788 6.269 1.00 45.55 O ATOM 1095 CB SER A 77 -5.997 -15.081 3.196 1.00 31.30 C ATOM 1096 OG SER A 77 -6.955 -15.191 2.164 1.00 52.11 O ATOM 0 H SER A 77 -4.214 -14.278 4.596 1.00 0.33 H new ATOM 0 HA SER A 77 -6.636 -13.027 3.550 1.00 74.32 H new ATOM 0 HB2 SER A 77 -5.003 -15.032 2.752 1.00 31.30 H new ATOM 0 HB3 SER A 77 -6.030 -15.984 3.806 1.00 31.30 H new ATOM 0 HG SER A 77 -7.833 -14.915 2.502 1.00 52.11 H new ATOM 1101 N HIS A 78 -8.427 -14.045 5.071 1.00 63.01 N ATOM 1102 CA HIS A 78 -9.445 -14.640 5.925 1.00 2.34 C ATOM 1103 C HIS A 78 -9.391 -16.175 5.886 1.00 50.42 C ATOM 1104 O HIS A 78 -9.935 -16.812 6.787 1.00 45.14 O ATOM 1105 CB HIS A 78 -10.843 -14.145 5.506 1.00 30.04 C ATOM 1106 CG HIS A 78 -11.388 -12.994 6.318 1.00 51.31 C ATOM 1107 ND1 HIS A 78 -11.386 -12.896 7.694 1.00 1.23 N ATOM 1108 CD2 HIS A 78 -12.134 -11.951 5.834 1.00 61.03 C ATOM 1109 CE1 HIS A 78 -12.149 -11.844 8.028 1.00 4.52 C ATOM 1110 NE2 HIS A 78 -12.626 -11.234 6.929 1.00 52.31 N ATOM 0 H HIS A 78 -8.807 -13.485 4.307 1.00 63.01 H new ATOM 0 HA HIS A 78 -9.245 -14.328 6.950 1.00 2.34 H new ATOM 0 HB2 HIS A 78 -10.806 -13.844 4.459 1.00 30.04 H new ATOM 0 HB3 HIS A 78 -11.541 -14.979 5.573 1.00 30.04 H new ATOM 0 HD2 HIS A 78 -12.310 -11.724 4.793 1.00 61.03 H new ATOM 0 HE1 HIS A 78 -12.352 -11.530 9.041 1.00 4.52 H new ATOM 0 HE2 HIS A 78 -13.228 -10.411 6.900 1.00 52.31 H new ATOM 1117 N GLU A 79 -8.729 -16.792 4.900 1.00 62.41 N ATOM 1118 CA GLU A 79 -8.595 -18.246 4.750 1.00 74.35 C ATOM 1119 C GLU A 79 -7.639 -18.856 5.786 1.00 44.23 C ATOM 1120 O GLU A 79 -7.173 -19.980 5.626 1.00 4.32 O ATOM 1121 CB GLU A 79 -8.276 -18.597 3.277 1.00 12.11 C ATOM 1122 CG GLU A 79 -9.177 -19.703 2.710 1.00 64.42 C ATOM 1123 CD GLU A 79 -8.841 -21.124 3.177 1.00 54.53 C ATOM 1124 OE1 GLU A 79 -9.443 -21.582 4.174 1.00 5.23 O ATOM 1125 OE2 GLU A 79 -8.118 -21.847 2.451 1.00 60.23 O ATOM 0 H GLU A 79 -8.256 -16.275 4.159 1.00 62.41 H new ATOM 0 HA GLU A 79 -9.550 -18.721 4.977 1.00 74.35 H new ATOM 0 HB2 GLU A 79 -8.383 -17.701 2.665 1.00 12.11 H new ATOM 0 HB3 GLU A 79 -7.235 -18.911 3.202 1.00 12.11 H new ATOM 0 HG2 GLU A 79 -10.209 -19.483 2.982 1.00 64.42 H new ATOM 0 HG3 GLU A 79 -9.121 -19.673 1.622 1.00 64.42 H new ATOM 1130 N GLY A 80 -7.342 -18.129 6.869 1.00 21.24 N ATOM 1131 CA GLY A 80 -6.531 -18.606 7.981 1.00 71.33 C ATOM 1132 C GLY A 80 -5.087 -18.833 7.589 1.00 35.30 C ATOM 1133 O GLY A 80 -4.375 -19.586 8.252 1.00 20.30 O ATOM 0 H GLY A 80 -7.669 -17.171 6.994 1.00 21.24 H new ATOM 0 HA2 GLY A 80 -6.574 -17.882 8.795 1.00 71.33 H new ATOM 0 HA3 GLY A 80 -6.952 -19.537 8.360 1.00 71.33 H new ATOM 1137 N GLU A 81 -4.665 -18.192 6.510 1.00 54.34 N ATOM 1138 CA GLU A 81 -3.390 -18.359 5.863 1.00 22.43 C ATOM 1139 C GLU A 81 -2.955 -17.008 5.298 1.00 55.52 C ATOM 1140 O GLU A 81 -3.680 -16.013 5.433 1.00 41.24 O ATOM 1141 CB GLU A 81 -3.507 -19.488 4.833 1.00 54.33 C ATOM 1142 CG GLU A 81 -4.625 -19.338 3.780 1.00 23.11 C ATOM 1143 CD GLU A 81 -4.073 -19.298 2.356 1.00 64.04 C ATOM 1144 OE1 GLU A 81 -3.076 -18.581 2.105 1.00 72.42 O ATOM 1145 OE2 GLU A 81 -4.551 -20.062 1.493 1.00 32.13 O ATOM 0 H GLU A 81 -5.247 -17.499 6.040 1.00 54.34 H new ATOM 0 HA GLU A 81 -2.603 -18.666 6.552 1.00 22.43 H new ATOM 0 HB2 GLU A 81 -2.554 -19.575 4.311 1.00 54.33 H new ATOM 0 HB3 GLU A 81 -3.664 -20.425 5.368 1.00 54.33 H new ATOM 0 HG2 GLU A 81 -5.324 -20.169 3.874 1.00 23.11 H new ATOM 0 HG3 GLU A 81 -5.187 -18.425 3.976 1.00 23.11 H new ATOM 1150 N THR A 82 -1.749 -16.933 4.739 1.00 1.21 N ATOM 1151 CA THR A 82 -1.177 -15.677 4.280 1.00 35.23 C ATOM 1152 C THR A 82 -0.514 -15.908 2.921 1.00 74.24 C ATOM 1153 O THR A 82 0.026 -16.989 2.671 1.00 60.34 O ATOM 1154 CB THR A 82 -0.220 -15.084 5.347 1.00 20.34 C ATOM 1155 OG1 THR A 82 1.005 -15.787 5.372 1.00 60.32 O ATOM 1156 CG2 THR A 82 -0.740 -15.129 6.791 1.00 63.12 C ATOM 0 H THR A 82 -1.145 -17.742 4.593 1.00 1.21 H new ATOM 0 HA THR A 82 -1.956 -14.927 4.144 1.00 35.23 H new ATOM 0 HB THR A 82 -0.119 -14.044 5.038 1.00 20.34 H new ATOM 0 HG1 THR A 82 1.593 -15.395 6.051 1.00 60.32 H new ATOM 0 HG21 THR A 82 0.002 -14.691 7.459 1.00 63.12 H new ATOM 0 HG22 THR A 82 -1.669 -14.564 6.861 1.00 63.12 H new ATOM 0 HG23 THR A 82 -0.922 -16.164 7.080 1.00 63.12 H new ATOM 1164 N ALA A 83 -0.500 -14.893 2.061 1.00 32.12 N ATOM 1165 CA ALA A 83 0.224 -14.906 0.795 1.00 40.54 C ATOM 1166 C ALA A 83 1.053 -13.623 0.718 1.00 74.03 C ATOM 1167 O ALA A 83 1.021 -12.833 1.668 1.00 72.03 O ATOM 1168 CB ALA A 83 -0.762 -15.114 -0.357 1.00 62.15 C ATOM 0 H ALA A 83 -1.002 -14.021 2.229 1.00 32.12 H new ATOM 0 HA ALA A 83 0.924 -15.738 0.719 1.00 40.54 H new ATOM 0 HB1 ALA A 83 -0.220 -15.124 -1.303 1.00 62.15 H new ATOM 0 HB2 ALA A 83 -1.280 -16.064 -0.226 1.00 62.15 H new ATOM 0 HB3 ALA A 83 -1.490 -14.302 -0.364 1.00 62.15 H new ATOM 1174 N TYR A 84 1.859 -13.441 -0.333 1.00 34.11 N ATOM 1175 CA TYR A 84 2.743 -12.286 -0.440 1.00 43.35 C ATOM 1176 C TYR A 84 2.147 -11.263 -1.398 1.00 43.52 C ATOM 1177 O TYR A 84 1.390 -11.611 -2.309 1.00 43.52 O ATOM 1178 CB TYR A 84 4.147 -12.703 -0.893 1.00 72.35 C ATOM 1179 CG TYR A 84 4.322 -12.765 -2.397 1.00 31.23 C ATOM 1180 CD1 TYR A 84 3.729 -13.805 -3.135 1.00 34.11 C ATOM 1181 CD2 TYR A 84 4.989 -11.725 -3.069 1.00 71.04 C ATOM 1182 CE1 TYR A 84 3.845 -13.841 -4.535 1.00 21.02 C ATOM 1183 CE2 TYR A 84 5.078 -11.737 -4.471 1.00 4.40 C ATOM 1184 CZ TYR A 84 4.528 -12.808 -5.211 1.00 74.15 C ATOM 1185 OH TYR A 84 4.610 -12.821 -6.571 1.00 14.52 O ATOM 0 H TYR A 84 1.914 -14.084 -1.123 1.00 34.11 H new ATOM 0 HA TYR A 84 2.838 -11.831 0.546 1.00 43.35 H new ATOM 0 HB2 TYR A 84 4.872 -12.000 -0.483 1.00 72.35 H new ATOM 0 HB3 TYR A 84 4.377 -13.681 -0.471 1.00 72.35 H new ATOM 0 HD1 TYR A 84 3.181 -14.581 -2.622 1.00 34.11 H new ATOM 0 HD2 TYR A 84 5.433 -10.917 -2.507 1.00 71.04 H new ATOM 0 HE1 TYR A 84 3.412 -14.658 -5.093 1.00 21.02 H new ATOM 0 HE2 TYR A 84 5.569 -10.924 -4.986 1.00 4.40 H new ATOM 0 HH TYR A 84 5.113 -12.037 -6.876 1.00 14.52 H new ATOM 1194 N ILE A 85 2.510 -10.000 -1.233 1.00 54.15 N ATOM 1195 CA ILE A 85 1.982 -8.923 -2.050 1.00 23.31 C ATOM 1196 C ILE A 85 3.100 -8.025 -2.527 1.00 55.14 C ATOM 1197 O ILE A 85 4.176 -7.997 -1.932 1.00 53.23 O ATOM 1198 CB ILE A 85 0.892 -8.146 -1.274 1.00 11.11 C ATOM 1199 CG1 ILE A 85 1.341 -7.762 0.156 1.00 2.13 C ATOM 1200 CG2 ILE A 85 -0.421 -8.944 -1.227 1.00 42.13 C ATOM 1201 CD1 ILE A 85 0.513 -6.630 0.773 1.00 32.41 C ATOM 0 H ILE A 85 3.180 -9.695 -0.527 1.00 54.15 H new ATOM 0 HA ILE A 85 1.509 -9.343 -2.938 1.00 23.31 H new ATOM 0 HB ILE A 85 0.723 -7.217 -1.819 1.00 11.11 H new ATOM 0 HG12 ILE A 85 1.275 -8.641 0.797 1.00 2.13 H new ATOM 0 HG13 ILE A 85 2.389 -7.463 0.131 1.00 2.13 H new ATOM 0 HG21 ILE A 85 -1.172 -8.377 -0.676 1.00 42.13 H new ATOM 0 HG22 ILE A 85 -0.774 -9.123 -2.242 1.00 42.13 H new ATOM 0 HG23 ILE A 85 -0.249 -9.898 -0.729 1.00 42.13 H new ATOM 0 HD11 ILE A 85 0.883 -6.413 1.775 1.00 32.41 H new ATOM 0 HD12 ILE A 85 0.599 -5.737 0.154 1.00 32.41 H new ATOM 0 HD13 ILE A 85 -0.532 -6.933 0.830 1.00 32.41 H new ATOM 1212 N ARG A 86 2.833 -7.258 -3.586 1.00 40.23 N ATOM 1213 CA ARG A 86 3.744 -6.277 -4.161 1.00 14.51 C ATOM 1214 C ARG A 86 2.970 -4.988 -4.356 1.00 34.44 C ATOM 1215 O ARG A 86 2.090 -4.933 -5.220 1.00 32.11 O ATOM 1216 CB ARG A 86 4.338 -6.782 -5.481 1.00 11.51 C ATOM 1217 CG ARG A 86 5.284 -7.976 -5.268 1.00 53.23 C ATOM 1218 CD ARG A 86 6.661 -7.721 -5.883 1.00 43.52 C ATOM 1219 NE ARG A 86 6.616 -7.869 -7.349 1.00 11.44 N ATOM 1220 CZ ARG A 86 7.598 -7.599 -8.213 1.00 0.54 C ATOM 1221 NH1 ARG A 86 8.761 -7.099 -7.821 1.00 53.12 N ATOM 1222 NH2 ARG A 86 7.406 -7.854 -9.500 1.00 11.53 N ATOM 0 H ARG A 86 1.943 -7.308 -4.082 1.00 40.23 H new ATOM 0 HA ARG A 86 4.587 -6.105 -3.491 1.00 14.51 H new ATOM 0 HB2 ARG A 86 3.531 -7.074 -6.153 1.00 11.51 H new ATOM 0 HB3 ARG A 86 4.881 -5.972 -5.968 1.00 11.51 H new ATOM 0 HG2 ARG A 86 5.392 -8.169 -4.201 1.00 53.23 H new ATOM 0 HG3 ARG A 86 4.847 -8.871 -5.711 1.00 53.23 H new ATOM 0 HD2 ARG A 86 6.999 -6.718 -5.625 1.00 43.52 H new ATOM 0 HD3 ARG A 86 7.386 -8.419 -5.465 1.00 43.52 H new ATOM 0 HE ARG A 86 5.742 -8.214 -7.746 1.00 11.44 H new ATOM 0 HH11 ARG A 86 8.927 -6.909 -6.833 1.00 53.12 H new ATOM 0 HH12 ARG A 86 9.490 -6.904 -8.508 1.00 53.12 H new ATOM 0 HH21 ARG A 86 6.520 -8.250 -9.815 1.00 11.53 H new ATOM 0 HH22 ARG A 86 8.144 -7.655 -10.175 1.00 11.53 H new ATOM 1233 N VAL A 87 3.253 -4.001 -3.515 1.00 34.03 N ATOM 1234 CA VAL A 87 2.722 -2.649 -3.648 1.00 44.31 C ATOM 1235 C VAL A 87 3.264 -2.028 -4.948 1.00 21.23 C ATOM 1236 O VAL A 87 4.338 -2.399 -5.422 1.00 62.02 O ATOM 1237 CB VAL A 87 3.111 -1.835 -2.388 1.00 41.33 C ATOM 1238 CG1 VAL A 87 2.615 -0.389 -2.462 1.00 73.12 C ATOM 1239 CG2 VAL A 87 2.506 -2.432 -1.100 1.00 74.34 C ATOM 0 H VAL A 87 3.867 -4.119 -2.709 1.00 34.03 H new ATOM 0 HA VAL A 87 1.634 -2.651 -3.715 1.00 44.31 H new ATOM 0 HB VAL A 87 4.200 -1.872 -2.358 1.00 41.33 H new ATOM 0 HG11 VAL A 87 2.910 0.144 -1.558 1.00 73.12 H new ATOM 0 HG12 VAL A 87 3.052 0.102 -3.332 1.00 73.12 H new ATOM 0 HG13 VAL A 87 1.529 -0.381 -2.549 1.00 73.12 H new ATOM 0 HG21 VAL A 87 2.806 -1.828 -0.243 1.00 74.34 H new ATOM 0 HG22 VAL A 87 1.419 -2.438 -1.177 1.00 74.34 H new ATOM 0 HG23 VAL A 87 2.866 -3.453 -0.968 1.00 74.34 H new ATOM 1249 N LYS A 88 2.525 -1.066 -5.502 1.00 72.01 N ATOM 1250 CA LYS A 88 2.941 -0.081 -6.495 1.00 60.01 C ATOM 1251 C LYS A 88 2.178 1.215 -6.206 1.00 52.22 C ATOM 1252 O LYS A 88 1.255 1.210 -5.392 1.00 12.15 O ATOM 1253 CB LYS A 88 2.659 -0.588 -7.921 1.00 55.31 C ATOM 1254 CG LYS A 88 1.174 -0.923 -8.129 1.00 15.11 C ATOM 1255 CD LYS A 88 0.756 -1.102 -9.591 1.00 11.54 C ATOM 1256 CE LYS A 88 0.983 -2.517 -10.114 1.00 33.42 C ATOM 1257 NZ LYS A 88 0.448 -2.650 -11.484 1.00 64.43 N ATOM 0 H LYS A 88 1.545 -0.948 -5.247 1.00 72.01 H new ATOM 0 HA LYS A 88 4.015 0.095 -6.432 1.00 60.01 H new ATOM 0 HB2 LYS A 88 2.964 0.170 -8.642 1.00 55.31 H new ATOM 0 HB3 LYS A 88 3.262 -1.475 -8.116 1.00 55.31 H new ATOM 0 HG2 LYS A 88 0.943 -1.839 -7.585 1.00 15.11 H new ATOM 0 HG3 LYS A 88 0.571 -0.129 -7.688 1.00 15.11 H new ATOM 0 HD2 LYS A 88 -0.299 -0.849 -9.694 1.00 11.54 H new ATOM 0 HD3 LYS A 88 1.314 -0.399 -10.210 1.00 11.54 H new ATOM 0 HE2 LYS A 88 2.048 -2.747 -10.109 1.00 33.42 H new ATOM 0 HE3 LYS A 88 0.498 -3.237 -9.455 1.00 33.42 H new ATOM 0 HZ1 LYS A 88 0.610 -3.618 -11.827 1.00 64.43 H new ATOM 0 HZ2 LYS A 88 -0.573 -2.450 -11.479 1.00 64.43 H new ATOM 0 HZ3 LYS A 88 0.930 -1.975 -12.112 1.00 64.43 H new ATOM 1267 N VAL A 89 2.506 2.291 -6.912 1.00 0.21 N ATOM 1268 CA VAL A 89 1.818 3.574 -6.872 1.00 23.11 C ATOM 1269 C VAL A 89 0.855 3.623 -8.057 1.00 62.21 C ATOM 1270 O VAL A 89 1.090 2.967 -9.076 1.00 43.34 O ATOM 1271 CB VAL A 89 2.861 4.716 -6.869 1.00 24.43 C ATOM 1272 CG1 VAL A 89 2.211 6.099 -6.819 1.00 3.44 C ATOM 1273 CG2 VAL A 89 3.790 4.587 -5.653 1.00 72.44 C ATOM 0 H VAL A 89 3.296 2.292 -7.558 1.00 0.21 H new ATOM 0 HA VAL A 89 1.231 3.700 -5.962 1.00 23.11 H new ATOM 0 HB VAL A 89 3.421 4.623 -7.800 1.00 24.43 H new ATOM 0 HG11 VAL A 89 2.986 6.865 -6.819 1.00 3.44 H new ATOM 0 HG12 VAL A 89 1.570 6.231 -7.691 1.00 3.44 H new ATOM 0 HG13 VAL A 89 1.613 6.187 -5.912 1.00 3.44 H new ATOM 0 HG21 VAL A 89 4.519 5.397 -5.664 1.00 72.44 H new ATOM 0 HG22 VAL A 89 3.201 4.641 -4.738 1.00 72.44 H new ATOM 0 HG23 VAL A 89 4.311 3.630 -5.693 1.00 72.44 H new ATOM 1283 N ASP A 90 -0.241 4.362 -7.913 1.00 40.12 N ATOM 1284 CA ASP A 90 -1.127 4.743 -9.007 1.00 0.43 C ATOM 1285 C ASP A 90 -0.541 5.947 -9.712 1.00 13.24 C ATOM 1286 O ASP A 90 -0.419 7.015 -9.071 1.00 14.34 O ATOM 1287 CB ASP A 90 -2.528 5.071 -8.487 1.00 22.01 C ATOM 1288 CG ASP A 90 -3.475 5.281 -9.665 1.00 2.24 C ATOM 1289 OD1 ASP A 90 -3.948 4.258 -10.207 1.00 14.45 O ATOM 1290 OD2 ASP A 90 -3.854 6.429 -10.000 1.00 25.33 O ATOM 0 H ASP A 90 -0.545 4.722 -7.008 1.00 40.12 H new ATOM 0 HA ASP A 90 -1.215 3.908 -9.703 1.00 0.43 H new ATOM 0 HB2 ASP A 90 -2.891 4.260 -7.855 1.00 22.01 H new ATOM 0 HB3 ASP A 90 -2.497 5.968 -7.868 1.00 22.01 H new