USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 349 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 13 HIS : no HD1:sc= -0.162 X(o=-0.61,f=-0.82) USER MOD Set 1.2: A 40 SER OG : rot -160:sc= -0.453 USER MOD Set 2.1: A 32 CYS SG : rot -149:sc= 0.324 USER MOD Set 2.2: A 35 CYS SG : rot -98:sc= 0.832 USER MOD Set 2.3: A 54 CYS SG : rot 153:sc= 1.01 USER MOD Set 2.4: A 57 CYS SG : rot -48:sc= 0.686 USER MOD Set 3.1: A 17 SER OG : rot 180:sc= -0.43 USER MOD Set 3.2: A 48 GLN : amide:sc= -0.493 K(o=-0.92,f=-1.6!) USER MOD Single : A 14 GLN : amide:sc= -0.0351 X(o=-0.035,f=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0.0645 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -57:sc= 0.00783 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0384 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.376 K(o=-0.38,f=-1.8!) USER MOD Single : A 42 CYS SG : rot -170:sc= -0.231 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot -84:sc= -0.0799 USER MOD Single : A 47 LYS NZ :NH3+ 157:sc= -0.0449 (180deg=-0.291) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.37) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 162 N HIS A 13 11.041 26.425 6.529 1.00 75.24 N ATOM 163 CA HIS A 13 10.164 27.553 6.236 1.00 55.00 C ATOM 164 C HIS A 13 10.630 28.294 4.986 1.00 32.33 C ATOM 165 O HIS A 13 11.593 29.058 5.031 1.00 40.34 O ATOM 166 CB HIS A 13 10.119 28.513 7.425 1.00 13.11 C ATOM 167 CG HIS A 13 9.907 27.828 8.740 1.00 15.41 C ATOM 168 ND1 HIS A 13 10.374 28.333 9.935 1.00 23.43 N ATOM 169 CD2 HIS A 13 9.271 26.673 9.044 1.00 34.11 C ATOM 170 CE1 HIS A 13 10.037 27.516 10.917 1.00 32.03 C ATOM 171 NE2 HIS A 13 9.366 26.501 10.403 1.00 12.02 N ATOM 0 HA HIS A 13 9.162 27.164 6.054 1.00 55.00 H new ATOM 0 HB2 HIS A 13 11.052 29.075 7.464 1.00 13.11 H new ATOM 0 HB3 HIS A 13 9.318 29.236 7.268 1.00 13.11 H new ATOM 0 HD2 HIS A 13 8.780 26.010 8.347 1.00 34.11 H new ATOM 0 HE1 HIS A 13 10.270 27.654 11.962 1.00 32.03 H new ATOM 0 HE2 HIS A 13 8.981 25.717 10.930 1.00 12.02 H new ATOM 179 N GLN A 14 9.940 28.060 3.874 1.00 5.21 N ATOM 180 CA GLN A 14 10.286 28.705 2.613 1.00 72.45 C ATOM 181 C GLN A 14 9.443 29.957 2.392 1.00 24.33 C ATOM 182 O GLN A 14 8.465 30.191 3.103 1.00 42.41 O ATOM 183 CB GLN A 14 10.089 27.732 1.448 1.00 3.03 C ATOM 184 CG GLN A 14 11.331 26.920 1.118 1.00 60.31 C ATOM 185 CD GLN A 14 11.031 25.734 0.223 1.00 63.53 C ATOM 186 OE1 GLN A 14 11.455 24.611 0.498 1.00 20.40 O ATOM 187 NE2 GLN A 14 10.297 25.977 -0.857 1.00 31.44 N ATOM 0 H GLN A 14 9.140 27.430 3.821 1.00 5.21 H new ATOM 0 HA GLN A 14 11.335 28.999 2.660 1.00 72.45 H new ATOM 0 HB2 GLN A 14 9.273 27.051 1.688 1.00 3.03 H new ATOM 0 HB3 GLN A 14 9.786 28.293 0.564 1.00 3.03 H new ATOM 0 HG2 GLN A 14 12.062 27.564 0.629 1.00 60.31 H new ATOM 0 HG3 GLN A 14 11.786 26.566 2.043 1.00 60.31 H new ATOM 0 HE21 GLN A 14 9.966 26.923 -1.047 1.00 31.44 H new ATOM 0 HE22 GLN A 14 10.064 25.218 -1.497 1.00 31.44 H new ATOM 196 N CYS A 15 9.829 30.757 1.405 1.00 44.01 N ATOM 197 CA CYS A 15 9.110 31.987 1.092 1.00 70.32 C ATOM 198 C CYS A 15 7.808 31.683 0.358 1.00 32.10 C ATOM 199 O CYS A 15 7.760 30.810 -0.509 1.00 44.41 O ATOM 200 CB CYS A 15 9.984 32.911 0.243 1.00 11.53 C ATOM 201 SG CYS A 15 9.357 34.602 0.110 1.00 52.15 S ATOM 0 H CYS A 15 10.636 30.576 0.808 1.00 44.01 H new ATOM 0 HA CYS A 15 8.869 32.487 2.030 1.00 70.32 H new ATOM 0 HB2 CYS A 15 10.986 32.939 0.670 1.00 11.53 H new ATOM 0 HB3 CYS A 15 10.075 32.489 -0.758 1.00 11.53 H new ATOM 0 HG CYS A 15 10.164 35.308 -0.625 1.00 52.15 H new ATOM 207 N VAL A 16 6.752 32.408 0.713 1.00 74.12 N ATOM 208 CA VAL A 16 5.448 32.216 0.089 1.00 60.13 C ATOM 209 C VAL A 16 5.463 32.671 -1.366 1.00 52.51 C ATOM 210 O VAL A 16 4.705 32.165 -2.194 1.00 25.33 O ATOM 211 CB VAL A 16 4.346 32.982 0.844 1.00 52.20 C ATOM 212 CG1 VAL A 16 4.327 32.583 2.312 1.00 62.45 C ATOM 213 CG2 VAL A 16 4.543 34.483 0.694 1.00 13.11 C ATOM 0 H VAL A 16 6.774 33.134 1.429 1.00 74.12 H new ATOM 0 HA VAL A 16 5.231 31.149 0.131 1.00 60.13 H new ATOM 0 HB VAL A 16 3.382 32.719 0.409 1.00 52.20 H new ATOM 0 HG11 VAL A 16 3.542 33.135 2.829 1.00 62.45 H new ATOM 0 HG12 VAL A 16 4.134 31.513 2.396 1.00 62.45 H new ATOM 0 HG13 VAL A 16 5.291 32.815 2.764 1.00 62.45 H new ATOM 0 HG21 VAL A 16 3.756 35.009 1.234 1.00 13.11 H new ATOM 0 HG22 VAL A 16 5.514 34.765 1.102 1.00 13.11 H new ATOM 0 HG23 VAL A 16 4.501 34.752 -0.362 1.00 13.11 H new ATOM 223 N SER A 17 6.330 33.631 -1.671 1.00 44.12 N ATOM 224 CA SER A 17 6.442 34.158 -3.026 1.00 41.03 C ATOM 225 C SER A 17 7.239 33.208 -3.915 1.00 23.13 C ATOM 226 O SER A 17 6.725 32.690 -4.907 1.00 3.10 O ATOM 227 CB SER A 17 7.107 35.536 -3.007 1.00 65.52 C ATOM 228 OG SER A 17 6.597 36.363 -4.038 1.00 71.22 O ATOM 0 H SER A 17 6.965 34.060 -0.998 1.00 44.12 H new ATOM 0 HA SER A 17 5.437 34.253 -3.436 1.00 41.03 H new ATOM 0 HB2 SER A 17 6.940 36.010 -2.040 1.00 65.52 H new ATOM 0 HB3 SER A 17 8.185 35.425 -3.126 1.00 65.52 H new ATOM 0 HG SER A 17 7.037 37.238 -4.003 1.00 71.22 H new ATOM 234 N CYS A 18 8.497 32.984 -3.551 1.00 61.31 N ATOM 235 CA CYS A 18 9.367 32.097 -4.315 1.00 22.52 C ATOM 236 C CYS A 18 9.641 30.809 -3.545 1.00 60.41 C ATOM 237 O CYS A 18 9.078 29.759 -3.851 1.00 72.43 O ATOM 238 CB CYS A 18 10.686 32.799 -4.643 1.00 15.14 C ATOM 239 SG CYS A 18 11.875 31.762 -5.525 1.00 3.02 S ATOM 0 H CYS A 18 8.937 33.404 -2.732 1.00 61.31 H new ATOM 0 HA CYS A 18 8.858 31.843 -5.245 1.00 22.52 H new ATOM 0 HB2 CYS A 18 10.475 33.683 -5.245 1.00 15.14 H new ATOM 0 HB3 CYS A 18 11.141 33.146 -3.715 1.00 15.14 H new ATOM 0 HG CYS A 18 12.956 32.445 -5.759 1.00 3.02 H new ATOM 245 N GLY A 19 10.512 30.897 -2.544 1.00 51.01 N ATOM 246 CA GLY A 19 10.847 29.731 -1.747 1.00 51.42 C ATOM 247 C GLY A 19 12.234 29.822 -1.142 1.00 14.02 C ATOM 248 O GLY A 19 12.953 28.825 -1.071 1.00 44.40 O ATOM 0 H GLY A 19 10.991 31.755 -2.271 1.00 51.01 H new ATOM 0 HA2 GLY A 19 10.113 29.617 -0.950 1.00 51.42 H new ATOM 0 HA3 GLY A 19 10.783 28.839 -2.370 1.00 51.42 H new ATOM 252 N ILE A 20 12.610 31.019 -0.706 1.00 0.41 N ATOM 253 CA ILE A 20 13.920 31.236 -0.104 1.00 70.34 C ATOM 254 C ILE A 20 14.110 30.360 1.130 1.00 53.24 C ATOM 255 O ILE A 20 13.171 30.132 1.891 1.00 1.25 O ATOM 256 CB ILE A 20 14.121 32.711 0.291 1.00 65.44 C ATOM 257 CG1 ILE A 20 14.009 33.611 -0.941 1.00 51.13 C ATOM 258 CG2 ILE A 20 15.470 32.898 0.969 1.00 64.22 C ATOM 259 CD1 ILE A 20 12.682 34.330 -1.045 1.00 1.22 C ATOM 0 H ILE A 20 12.026 31.854 -0.758 1.00 0.41 H new ATOM 0 HA ILE A 20 14.661 30.966 -0.856 1.00 70.34 H new ATOM 0 HB ILE A 20 13.339 32.993 0.996 1.00 65.44 H new ATOM 0 HG12 ILE A 20 14.812 34.348 -0.917 1.00 51.13 H new ATOM 0 HG13 ILE A 20 14.157 33.008 -1.837 1.00 51.13 H new ATOM 0 HG21 ILE A 20 15.598 33.945 1.242 1.00 64.22 H new ATOM 0 HG22 ILE A 20 15.515 32.281 1.866 1.00 64.22 H new ATOM 0 HG23 ILE A 20 16.265 32.602 0.285 1.00 64.22 H new ATOM 0 HD11 ILE A 20 12.673 34.950 -1.942 1.00 1.22 H new ATOM 0 HD12 ILE A 20 11.875 33.599 -1.101 1.00 1.22 H new ATOM 0 HD13 ILE A 20 12.540 34.960 -0.167 1.00 1.22 H new ATOM 271 N ASN A 21 15.332 29.873 1.321 1.00 54.51 N ATOM 272 CA ASN A 21 15.645 29.024 2.464 1.00 65.52 C ATOM 273 C ASN A 21 15.787 29.853 3.736 1.00 3.41 C ATOM 274 O ASN A 21 16.868 29.931 4.321 1.00 10.02 O ATOM 275 CB ASN A 21 16.935 28.241 2.205 1.00 12.43 C ATOM 276 CG ASN A 21 16.727 27.084 1.247 1.00 11.24 C ATOM 277 OD1 ASN A 21 16.183 26.045 1.621 1.00 72.12 O ATOM 278 ND2 ASN A 21 17.161 27.260 0.005 1.00 71.23 N ATOM 0 H ASN A 21 16.121 30.052 0.699 1.00 54.51 H new ATOM 0 HA ASN A 21 14.822 28.322 2.600 1.00 65.52 H new ATOM 0 HB2 ASN A 21 17.690 28.914 1.799 1.00 12.43 H new ATOM 0 HB3 ASN A 21 17.322 27.861 3.150 1.00 12.43 H new ATOM 0 HD21 ASN A 21 17.049 26.517 -0.684 1.00 71.23 H new ATOM 0 HD22 ASN A 21 17.606 28.139 -0.260 1.00 71.23 H new ATOM 285 N ILE A 22 14.689 30.471 4.159 1.00 62.14 N ATOM 286 CA ILE A 22 14.691 31.293 5.362 1.00 12.11 C ATOM 287 C ILE A 22 14.138 30.522 6.556 1.00 64.52 C ATOM 288 O ILE A 22 13.408 31.072 7.379 1.00 75.51 O ATOM 289 CB ILE A 22 13.863 32.577 5.168 1.00 42.33 C ATOM 290 CG1 ILE A 22 12.455 32.233 4.678 1.00 0.30 C ATOM 291 CG2 ILE A 22 14.557 33.511 4.188 1.00 42.43 C ATOM 292 CD1 ILE A 22 11.509 33.414 4.680 1.00 23.14 C ATOM 0 H ILE A 22 13.787 30.418 3.686 1.00 62.14 H new ATOM 0 HA ILE A 22 15.729 31.565 5.556 1.00 12.11 H new ATOM 0 HB ILE A 22 13.779 33.086 6.128 1.00 42.33 H new ATOM 0 HG12 ILE A 22 12.519 31.831 3.667 1.00 0.30 H new ATOM 0 HG13 ILE A 22 12.042 31.446 5.309 1.00 0.30 H new ATOM 0 HG21 ILE A 22 13.960 34.414 4.061 1.00 42.43 H new ATOM 0 HG22 ILE A 22 15.541 33.778 4.574 1.00 42.43 H new ATOM 0 HG23 ILE A 22 14.668 33.011 3.226 1.00 42.43 H new ATOM 0 HD11 ILE A 22 10.530 33.097 4.321 1.00 23.14 H new ATOM 0 HD12 ILE A 22 11.415 33.803 5.694 1.00 23.14 H new ATOM 0 HD13 ILE A 22 11.900 34.194 4.027 1.00 23.14 H new ATOM 304 N ALA A 23 14.495 29.244 6.644 1.00 54.22 N ATOM 305 CA ALA A 23 14.038 28.398 7.739 1.00 71.50 C ATOM 306 C ALA A 23 14.598 28.877 9.074 1.00 63.32 C ATOM 307 O ALA A 23 15.807 28.837 9.301 1.00 53.42 O ATOM 308 CB ALA A 23 14.433 26.950 7.487 1.00 5.13 C ATOM 0 H ALA A 23 15.099 28.773 5.970 1.00 54.22 H new ATOM 0 HA ALA A 23 12.951 28.464 7.787 1.00 71.50 H new ATOM 0 HB1 ALA A 23 14.085 26.329 8.313 1.00 5.13 H new ATOM 0 HB2 ALA A 23 13.979 26.605 6.558 1.00 5.13 H new ATOM 0 HB3 ALA A 23 15.518 26.877 7.410 1.00 5.13 H new ATOM 314 N GLY A 24 13.711 29.330 9.955 1.00 42.05 N ATOM 315 CA GLY A 24 14.137 29.811 11.256 1.00 41.33 C ATOM 316 C GLY A 24 14.938 31.095 11.165 1.00 23.14 C ATOM 317 O GLY A 24 15.646 31.459 12.103 1.00 4.45 O ATOM 0 H GLY A 24 12.705 29.372 9.791 1.00 42.05 H new ATOM 0 HA2 GLY A 24 13.261 29.976 11.884 1.00 41.33 H new ATOM 0 HA3 GLY A 24 14.739 29.045 11.744 1.00 41.33 H new ATOM 321 N MET A 25 14.828 31.781 10.033 1.00 52.04 N ATOM 322 CA MET A 25 15.549 33.031 9.824 1.00 53.34 C ATOM 323 C MET A 25 14.822 34.196 10.488 1.00 35.12 C ATOM 324 O MET A 25 13.766 34.015 11.096 1.00 5.31 O ATOM 325 CB MET A 25 15.714 33.305 8.328 1.00 44.44 C ATOM 326 CG MET A 25 16.968 32.686 7.732 1.00 43.34 C ATOM 327 SD MET A 25 18.478 33.487 8.306 1.00 65.22 S ATOM 328 CE MET A 25 19.559 32.072 8.500 1.00 31.54 C ATOM 0 H MET A 25 14.247 31.493 9.246 1.00 52.04 H new ATOM 0 HA MET A 25 16.534 32.933 10.280 1.00 53.34 H new ATOM 0 HB2 MET A 25 14.842 32.921 7.798 1.00 44.44 H new ATOM 0 HB3 MET A 25 15.738 34.382 8.165 1.00 44.44 H new ATOM 0 HG2 MET A 25 17.003 31.627 7.988 1.00 43.34 H new ATOM 0 HG3 MET A 25 16.918 32.749 6.645 1.00 43.34 H new ATOM 0 HE1 MET A 25 20.536 32.406 8.851 1.00 31.54 H new ATOM 0 HE2 MET A 25 19.129 31.382 9.226 1.00 31.54 H new ATOM 0 HE3 MET A 25 19.672 31.566 7.541 1.00 31.54 H new ATOM 338 N SER A 26 15.393 35.390 10.369 1.00 55.24 N ATOM 339 CA SER A 26 14.800 36.583 10.962 1.00 43.54 C ATOM 340 C SER A 26 13.977 37.351 9.931 1.00 32.55 C ATOM 341 O SER A 26 14.061 38.575 9.841 1.00 73.14 O ATOM 342 CB SER A 26 15.892 37.489 11.535 1.00 12.04 C ATOM 343 OG SER A 26 15.360 38.381 12.500 1.00 71.41 O ATOM 0 H SER A 26 16.265 35.557 9.868 1.00 55.24 H new ATOM 0 HA SER A 26 14.138 36.267 11.768 1.00 43.54 H new ATOM 0 HB2 SER A 26 16.673 36.880 11.990 1.00 12.04 H new ATOM 0 HB3 SER A 26 16.359 38.056 10.729 1.00 12.04 H new ATOM 0 HG SER A 26 14.642 38.911 12.095 1.00 71.41 H new ATOM 349 N ALA A 27 13.181 36.620 9.157 1.00 11.40 N ATOM 350 CA ALA A 27 12.340 37.231 8.135 1.00 63.35 C ATOM 351 C ALA A 27 10.934 37.490 8.663 1.00 13.22 C ATOM 352 O ALA A 27 10.664 37.312 9.851 1.00 41.24 O ATOM 353 CB ALA A 27 12.287 36.346 6.898 1.00 34.41 C ATOM 0 H ALA A 27 13.101 35.605 9.218 1.00 11.40 H new ATOM 0 HA ALA A 27 12.780 38.191 7.864 1.00 63.35 H new ATOM 0 HB1 ALA A 27 11.656 36.814 6.143 1.00 34.41 H new ATOM 0 HB2 ALA A 27 13.293 36.216 6.500 1.00 34.41 H new ATOM 0 HB3 ALA A 27 11.874 35.373 7.164 1.00 34.41 H new ATOM 359 N ALA A 28 10.041 37.912 7.774 1.00 51.51 N ATOM 360 CA ALA A 28 8.662 38.195 8.151 1.00 13.22 C ATOM 361 C ALA A 28 7.970 36.944 8.682 1.00 62.01 C ATOM 362 O ALA A 28 7.563 36.073 7.913 1.00 62.44 O ATOM 363 CB ALA A 28 7.895 38.761 6.965 1.00 43.12 C ATOM 0 H ALA A 28 10.248 38.065 6.787 1.00 51.51 H new ATOM 0 HA ALA A 28 8.675 38.938 8.949 1.00 13.22 H new ATOM 0 HB1 ALA A 28 6.867 38.967 7.262 1.00 43.12 H new ATOM 0 HB2 ALA A 28 8.369 39.684 6.632 1.00 43.12 H new ATOM 0 HB3 ALA A 28 7.899 38.037 6.150 1.00 43.12 H new ATOM 369 N THR A 29 7.841 36.860 10.002 1.00 35.14 N ATOM 370 CA THR A 29 7.200 35.714 10.636 1.00 1.41 C ATOM 371 C THR A 29 5.862 36.104 11.253 1.00 54.32 C ATOM 372 O THR A 29 5.796 36.981 12.115 1.00 33.30 O ATOM 373 CB THR A 29 8.097 35.103 11.729 1.00 61.32 C ATOM 374 OG1 THR A 29 9.423 35.633 11.627 1.00 24.34 O ATOM 375 CG2 THR A 29 8.141 33.587 11.607 1.00 34.14 C ATOM 0 H THR A 29 8.172 37.572 10.653 1.00 35.14 H new ATOM 0 HA THR A 29 7.034 34.972 9.855 1.00 1.41 H new ATOM 0 HB THR A 29 7.676 35.362 12.701 1.00 61.32 H new ATOM 0 HG1 THR A 29 9.987 35.241 12.326 1.00 24.34 H new ATOM 0 HG21 THR A 29 8.780 33.177 12.389 1.00 34.14 H new ATOM 0 HG22 THR A 29 7.134 33.184 11.714 1.00 34.14 H new ATOM 0 HG23 THR A 29 8.540 33.312 10.631 1.00 34.14 H new ATOM 383 N PHE A 30 4.796 35.448 10.806 1.00 20.32 N ATOM 384 CA PHE A 30 3.458 35.726 11.314 1.00 11.35 C ATOM 385 C PHE A 30 2.619 34.453 11.363 1.00 34.13 C ATOM 386 O PHE A 30 3.066 33.384 10.948 1.00 23.20 O ATOM 387 CB PHE A 30 2.765 36.774 10.441 1.00 43.04 C ATOM 388 CG PHE A 30 2.656 36.373 8.997 1.00 12.12 C ATOM 389 CD1 PHE A 30 3.749 36.472 8.152 1.00 3.31 C ATOM 390 CD2 PHE A 30 1.460 35.897 8.486 1.00 74.43 C ATOM 391 CE1 PHE A 30 3.651 36.105 6.823 1.00 31.25 C ATOM 392 CE2 PHE A 30 1.355 35.527 7.158 1.00 42.12 C ATOM 393 CZ PHE A 30 2.453 35.630 6.326 1.00 52.50 C ATOM 0 H PHE A 30 4.833 34.720 10.093 1.00 20.32 H new ATOM 0 HA PHE A 30 3.555 36.115 12.328 1.00 11.35 H new ATOM 0 HB2 PHE A 30 1.766 36.960 10.835 1.00 43.04 H new ATOM 0 HB3 PHE A 30 3.314 37.713 10.509 1.00 43.04 H new ATOM 0 HD1 PHE A 30 4.689 36.840 8.536 1.00 3.31 H new ATOM 0 HD2 PHE A 30 0.599 35.814 9.133 1.00 74.43 H new ATOM 0 HE1 PHE A 30 4.510 36.190 6.174 1.00 31.25 H new ATOM 0 HE2 PHE A 30 0.416 35.158 6.772 1.00 42.12 H new ATOM 0 HZ PHE A 30 2.375 35.340 5.289 1.00 52.50 H new ATOM 403 N LYS A 31 1.398 34.575 11.874 1.00 2.23 N ATOM 404 CA LYS A 31 0.494 33.436 11.978 1.00 50.10 C ATOM 405 C LYS A 31 -0.742 33.642 11.109 1.00 73.04 C ATOM 406 O LYS A 31 -1.445 34.645 11.240 1.00 33.32 O ATOM 407 CB LYS A 31 0.076 33.221 13.434 1.00 2.24 C ATOM 408 CG LYS A 31 -1.036 32.201 13.604 1.00 53.10 C ATOM 409 CD LYS A 31 -1.456 32.070 15.058 1.00 1.25 C ATOM 410 CE LYS A 31 -2.421 33.174 15.462 1.00 52.34 C ATOM 411 NZ LYS A 31 -2.863 33.036 16.877 1.00 23.41 N ATOM 0 H LYS A 31 1.012 35.452 12.223 1.00 2.23 H new ATOM 0 HA LYS A 31 1.023 32.551 11.624 1.00 50.10 H new ATOM 0 HB2 LYS A 31 0.944 32.898 14.008 1.00 2.24 H new ATOM 0 HB3 LYS A 31 -0.248 34.173 13.854 1.00 2.24 H new ATOM 0 HG2 LYS A 31 -1.895 32.495 13.001 1.00 53.10 H new ATOM 0 HG3 LYS A 31 -0.702 31.232 13.232 1.00 53.10 H new ATOM 0 HD2 LYS A 31 -1.926 31.099 15.216 1.00 1.25 H new ATOM 0 HD3 LYS A 31 -0.574 32.105 15.697 1.00 1.25 H new ATOM 0 HE2 LYS A 31 -1.942 34.143 15.325 1.00 52.34 H new ATOM 0 HE3 LYS A 31 -3.291 33.153 14.806 1.00 52.34 H new ATOM 0 HZ1 LYS A 31 -3.519 33.808 17.112 1.00 23.41 H new ATOM 0 HZ2 LYS A 31 -3.343 32.122 17.003 1.00 23.41 H new ATOM 0 HZ3 LYS A 31 -2.035 33.082 17.505 1.00 23.41 H new ATOM 425 N CYS A 32 -1.002 32.687 10.222 1.00 13.25 N ATOM 426 CA CYS A 32 -2.155 32.764 9.332 1.00 60.12 C ATOM 427 C CYS A 32 -3.458 32.686 10.121 1.00 41.41 C ATOM 428 O CYS A 32 -3.691 31.756 10.893 1.00 64.24 O ATOM 429 CB CYS A 32 -2.103 31.638 8.298 1.00 22.23 C ATOM 430 SG CYS A 32 -3.259 31.844 6.923 1.00 20.34 S ATOM 0 H CYS A 32 -0.430 31.851 10.100 1.00 13.25 H new ATOM 0 HA CYS A 32 -2.121 33.724 8.816 1.00 60.12 H new ATOM 0 HB2 CYS A 32 -1.090 31.571 7.900 1.00 22.23 H new ATOM 0 HB3 CYS A 32 -2.313 30.692 8.796 1.00 22.23 H new ATOM 0 HG CYS A 32 -3.635 30.676 6.494 1.00 20.34 H new ATOM 436 N PRO A 33 -4.328 33.688 9.926 1.00 54.01 N ATOM 437 CA PRO A 33 -5.622 33.757 10.611 1.00 35.22 C ATOM 438 C PRO A 33 -6.594 32.687 10.124 1.00 21.04 C ATOM 439 O PRO A 33 -7.679 32.520 10.682 1.00 42.21 O ATOM 440 CB PRO A 33 -6.140 35.152 10.253 1.00 50.04 C ATOM 441 CG PRO A 33 -5.469 35.486 8.965 1.00 20.41 C ATOM 442 CD PRO A 33 -4.117 34.830 9.021 1.00 42.12 C ATOM 0 HA PRO A 33 -5.524 33.586 11.683 1.00 35.22 H new ATOM 0 HB2 PRO A 33 -7.225 35.156 10.147 1.00 50.04 H new ATOM 0 HB3 PRO A 33 -5.892 35.877 11.028 1.00 50.04 H new ATOM 0 HG2 PRO A 33 -6.047 35.118 8.117 1.00 20.41 H new ATOM 0 HG3 PRO A 33 -5.375 36.565 8.842 1.00 20.41 H new ATOM 0 HD2 PRO A 33 -3.787 34.505 8.034 1.00 42.12 H new ATOM 0 HD3 PRO A 33 -3.356 35.510 9.403 1.00 42.12 H new ATOM 450 N ASP A 34 -6.197 31.965 9.083 1.00 74.45 N ATOM 451 CA ASP A 34 -7.033 30.909 8.522 1.00 42.14 C ATOM 452 C ASP A 34 -6.753 29.574 9.204 1.00 65.21 C ATOM 453 O ASP A 34 -7.667 28.915 9.701 1.00 51.33 O ATOM 454 CB ASP A 34 -6.794 30.786 7.016 1.00 53.52 C ATOM 455 CG ASP A 34 -7.964 30.146 6.295 1.00 51.45 C ATOM 456 OD1 ASP A 34 -8.660 30.860 5.542 1.00 42.14 O ATOM 457 OD2 ASP A 34 -8.183 28.932 6.482 1.00 34.41 O ATOM 0 H ASP A 34 -5.302 32.091 8.610 1.00 74.45 H new ATOM 0 HA ASP A 34 -8.076 31.174 8.696 1.00 42.14 H new ATOM 0 HB2 ASP A 34 -6.611 31.776 6.598 1.00 53.52 H new ATOM 0 HB3 ASP A 34 -5.895 30.195 6.841 1.00 53.52 H new ATOM 462 N CYS A 35 -5.484 29.180 9.223 1.00 10.13 N ATOM 463 CA CYS A 35 -5.083 27.922 9.843 1.00 33.11 C ATOM 464 C CYS A 35 -4.228 28.174 11.080 1.00 20.45 C ATOM 465 O CYS A 35 -4.426 27.549 12.122 1.00 1.50 O ATOM 466 CB CYS A 35 -4.313 27.059 8.843 1.00 40.25 C ATOM 467 SG CYS A 35 -3.027 27.950 7.936 1.00 1.12 S ATOM 0 H CYS A 35 -4.716 29.713 8.816 1.00 10.13 H new ATOM 0 HA CYS A 35 -5.985 27.393 10.149 1.00 33.11 H new ATOM 0 HB2 CYS A 35 -3.856 26.225 9.376 1.00 40.25 H new ATOM 0 HB3 CYS A 35 -5.018 26.633 8.129 1.00 40.25 H new ATOM 0 HG CYS A 35 -3.479 28.293 6.766 1.00 1.12 H new ATOM 473 N GLY A 36 -3.274 29.092 10.958 1.00 53.02 N ATOM 474 CA GLY A 36 -2.401 29.409 12.073 1.00 34.31 C ATOM 475 C GLY A 36 -1.011 28.829 11.904 1.00 71.10 C ATOM 476 O GLY A 36 -0.276 28.669 12.878 1.00 35.13 O ATOM 0 H GLY A 36 -3.090 29.622 10.106 1.00 53.02 H new ATOM 0 HA2 GLY A 36 -2.329 30.492 12.178 1.00 34.31 H new ATOM 0 HA3 GLY A 36 -2.841 29.028 12.995 1.00 34.31 H new ATOM 480 N GLN A 37 -0.650 28.512 10.665 1.00 54.34 N ATOM 481 CA GLN A 37 0.661 27.945 10.373 1.00 75.55 C ATOM 482 C GLN A 37 1.713 29.041 10.247 1.00 51.24 C ATOM 483 O GLN A 37 1.581 29.949 9.427 1.00 60.04 O ATOM 484 CB GLN A 37 0.608 27.122 9.084 1.00 33.42 C ATOM 485 CG GLN A 37 -0.432 26.013 9.112 1.00 14.44 C ATOM 486 CD GLN A 37 0.152 24.675 9.519 1.00 33.10 C ATOM 487 OE1 GLN A 37 0.451 23.832 8.673 1.00 43.35 O ATOM 488 NE2 GLN A 37 0.317 24.472 10.821 1.00 62.32 N ATOM 0 H GLN A 37 -1.247 28.638 9.847 1.00 54.34 H new ATOM 0 HA GLN A 37 0.940 27.293 11.201 1.00 75.55 H new ATOM 0 HB2 GLN A 37 0.395 27.787 8.247 1.00 33.42 H new ATOM 0 HB3 GLN A 37 1.589 26.684 8.902 1.00 33.42 H new ATOM 0 HG2 GLN A 37 -1.228 26.284 9.806 1.00 14.44 H new ATOM 0 HG3 GLN A 37 -0.887 25.922 8.126 1.00 14.44 H new ATOM 0 HE21 GLN A 37 0.056 25.198 11.488 1.00 62.32 H new ATOM 0 HE22 GLN A 37 0.705 23.590 11.154 1.00 62.32 H new ATOM 497 N GLU A 38 2.757 28.950 11.065 1.00 74.10 N ATOM 498 CA GLU A 38 3.831 29.936 11.045 1.00 73.11 C ATOM 499 C GLU A 38 4.356 30.139 9.627 1.00 65.12 C ATOM 500 O GLU A 38 4.954 29.236 9.040 1.00 0.21 O ATOM 501 CB GLU A 38 4.972 29.499 11.966 1.00 73.41 C ATOM 502 CG GLU A 38 5.969 30.605 12.267 1.00 60.23 C ATOM 503 CD GLU A 38 7.195 30.101 13.003 1.00 60.51 C ATOM 504 OE1 GLU A 38 7.471 30.605 14.111 1.00 24.23 O ATOM 505 OE2 GLU A 38 7.878 29.201 12.470 1.00 60.10 O ATOM 0 H GLU A 38 2.882 28.204 11.749 1.00 74.10 H new ATOM 0 HA GLU A 38 3.427 30.883 11.404 1.00 73.11 H new ATOM 0 HB2 GLU A 38 4.552 29.135 12.904 1.00 73.41 H new ATOM 0 HB3 GLU A 38 5.498 28.662 11.507 1.00 73.41 H new ATOM 0 HG2 GLU A 38 6.278 31.074 11.333 1.00 60.23 H new ATOM 0 HG3 GLU A 38 5.482 31.375 12.865 1.00 60.23 H new ATOM 512 N ILE A 39 4.129 31.330 9.083 1.00 70.53 N ATOM 513 CA ILE A 39 4.580 31.651 7.734 1.00 13.44 C ATOM 514 C ILE A 39 5.862 32.476 7.766 1.00 63.33 C ATOM 515 O ILE A 39 5.991 33.413 8.553 1.00 30.13 O ATOM 516 CB ILE A 39 3.504 32.426 6.951 1.00 13.41 C ATOM 517 CG1 ILE A 39 2.129 31.788 7.163 1.00 42.54 C ATOM 518 CG2 ILE A 39 3.853 32.467 5.471 1.00 53.22 C ATOM 519 CD1 ILE A 39 1.027 32.449 6.364 1.00 1.14 C ATOM 0 H ILE A 39 3.636 32.088 9.555 1.00 70.53 H new ATOM 0 HA ILE A 39 4.772 30.703 7.231 1.00 13.44 H new ATOM 0 HB ILE A 39 3.470 33.449 7.325 1.00 13.41 H new ATOM 0 HG12 ILE A 39 2.181 30.733 6.892 1.00 42.54 H new ATOM 0 HG13 ILE A 39 1.876 31.833 8.222 1.00 42.54 H new ATOM 0 HG21 ILE A 39 3.083 33.018 4.931 1.00 53.22 H new ATOM 0 HG22 ILE A 39 4.815 32.962 5.338 1.00 53.22 H new ATOM 0 HG23 ILE A 39 3.911 31.450 5.083 1.00 53.22 H new ATOM 0 HD11 ILE A 39 0.081 31.946 6.563 1.00 1.14 H new ATOM 0 HD12 ILE A 39 0.948 33.497 6.652 1.00 1.14 H new ATOM 0 HD13 ILE A 39 1.257 32.381 5.301 1.00 1.14 H new ATOM 531 N SER A 40 6.808 32.121 6.902 1.00 25.13 N ATOM 532 CA SER A 40 8.083 32.826 6.832 1.00 53.51 C ATOM 533 C SER A 40 8.336 33.350 5.422 1.00 44.34 C ATOM 534 O SER A 40 8.609 32.580 4.501 1.00 32.41 O ATOM 535 CB SER A 40 9.225 31.903 7.258 1.00 24.04 C ATOM 536 OG SER A 40 8.903 31.211 8.452 1.00 22.22 O ATOM 0 H SER A 40 6.716 31.350 6.241 1.00 25.13 H new ATOM 0 HA SER A 40 8.039 33.675 7.514 1.00 53.51 H new ATOM 0 HB2 SER A 40 9.433 31.186 6.464 1.00 24.04 H new ATOM 0 HB3 SER A 40 10.133 32.487 7.406 1.00 24.04 H new ATOM 0 HG SER A 40 9.726 30.886 8.874 1.00 22.22 H new ATOM 542 N ARG A 41 8.245 34.666 5.261 1.00 53.43 N ATOM 543 CA ARG A 41 8.463 35.294 3.963 1.00 12.42 C ATOM 544 C ARG A 41 9.686 36.206 3.999 1.00 22.40 C ATOM 545 O ARG A 41 9.754 37.140 4.799 1.00 75.22 O ATOM 546 CB ARG A 41 7.228 36.096 3.547 1.00 3.40 C ATOM 547 CG ARG A 41 5.918 35.363 3.781 1.00 31.25 C ATOM 548 CD ARG A 41 4.721 36.252 3.484 1.00 73.14 C ATOM 549 NE ARG A 41 4.815 37.542 4.162 1.00 72.13 N ATOM 550 CZ ARG A 41 4.127 38.617 3.794 1.00 43.42 C ATOM 551 NH1 ARG A 41 3.300 38.557 2.760 1.00 55.41 N ATOM 552 NH2 ARG A 41 4.267 39.756 4.461 1.00 32.21 N ATOM 0 H ARG A 41 8.022 35.318 6.013 1.00 53.43 H new ATOM 0 HA ARG A 41 8.640 34.506 3.231 1.00 12.42 H new ATOM 0 HB2 ARG A 41 7.212 37.035 4.100 1.00 3.40 H new ATOM 0 HB3 ARG A 41 7.309 36.349 2.490 1.00 3.40 H new ATOM 0 HG2 ARG A 41 5.879 34.475 3.150 1.00 31.25 H new ATOM 0 HG3 ARG A 41 5.871 35.021 4.815 1.00 31.25 H new ATOM 0 HD2 ARG A 41 4.647 36.412 2.408 1.00 73.14 H new ATOM 0 HD3 ARG A 41 3.807 35.745 3.794 1.00 73.14 H new ATOM 0 HE ARG A 41 5.443 37.622 4.962 1.00 72.13 H new ATOM 0 HH11 ARG A 41 3.191 37.684 2.245 1.00 55.41 H new ATOM 0 HH12 ARG A 41 2.773 39.384 2.480 1.00 55.41 H new ATOM 0 HH21 ARG A 41 4.903 39.806 5.257 1.00 32.21 H new ATOM 0 HH22 ARG A 41 3.738 40.581 4.178 1.00 32.21 H new ATOM 566 N CYS A 42 10.650 35.927 3.129 1.00 43.12 N ATOM 567 CA CYS A 42 11.872 36.721 3.062 1.00 63.35 C ATOM 568 C CYS A 42 11.551 38.198 2.858 1.00 31.24 C ATOM 569 O CYS A 42 10.423 38.557 2.522 1.00 13.31 O ATOM 570 CB CYS A 42 12.768 36.221 1.927 1.00 22.44 C ATOM 571 SG CYS A 42 14.535 36.476 2.215 1.00 30.31 S ATOM 0 H CYS A 42 10.609 35.158 2.461 1.00 43.12 H new ATOM 0 HA CYS A 42 12.400 36.610 4.009 1.00 63.35 H new ATOM 0 HB2 CYS A 42 12.585 35.157 1.776 1.00 22.44 H new ATOM 0 HB3 CYS A 42 12.484 36.727 1.004 1.00 22.44 H new ATOM 0 HG CYS A 42 15.194 36.218 1.125 1.00 30.31 H new ATOM 577 N SER A 43 12.550 39.050 3.067 1.00 71.55 N ATOM 578 CA SER A 43 12.372 40.489 2.912 1.00 63.44 C ATOM 579 C SER A 43 11.712 40.814 1.575 1.00 31.32 C ATOM 580 O SER A 43 10.942 41.768 1.465 1.00 0.23 O ATOM 581 CB SER A 43 13.721 41.204 3.015 1.00 55.23 C ATOM 582 OG SER A 43 13.731 42.387 2.234 1.00 62.31 O ATOM 0 H SER A 43 13.491 38.769 3.344 1.00 71.55 H new ATOM 0 HA SER A 43 11.721 40.839 3.713 1.00 63.44 H new ATOM 0 HB2 SER A 43 13.927 41.450 4.057 1.00 55.23 H new ATOM 0 HB3 SER A 43 14.516 40.537 2.681 1.00 55.23 H new ATOM 0 HG SER A 43 14.603 42.827 2.317 1.00 62.31 H new ATOM 588 N LYS A 44 12.019 40.013 0.561 1.00 70.25 N ATOM 589 CA LYS A 44 11.456 40.212 -0.770 1.00 0.14 C ATOM 590 C LYS A 44 9.936 40.322 -0.706 1.00 71.33 C ATOM 591 O LYS A 44 9.319 41.002 -1.527 1.00 34.31 O ATOM 592 CB LYS A 44 11.857 39.060 -1.693 1.00 72.35 C ATOM 593 CG LYS A 44 13.333 39.053 -2.053 1.00 14.32 C ATOM 594 CD LYS A 44 13.680 40.186 -3.004 1.00 11.32 C ATOM 595 CE LYS A 44 15.184 40.314 -3.193 1.00 13.01 C ATOM 596 NZ LYS A 44 15.545 41.549 -3.943 1.00 25.40 N ATOM 0 H LYS A 44 12.655 39.219 0.635 1.00 70.25 H new ATOM 0 HA LYS A 44 11.854 41.145 -1.170 1.00 0.14 H new ATOM 0 HB2 LYS A 44 11.605 38.115 -1.211 1.00 72.35 H new ATOM 0 HB3 LYS A 44 11.269 39.118 -2.609 1.00 72.35 H new ATOM 0 HG2 LYS A 44 13.930 39.143 -1.146 1.00 14.32 H new ATOM 0 HG3 LYS A 44 13.592 38.099 -2.512 1.00 14.32 H new ATOM 0 HD2 LYS A 44 13.205 40.011 -3.969 1.00 11.32 H new ATOM 0 HD3 LYS A 44 13.280 41.123 -2.617 1.00 11.32 H new ATOM 0 HE2 LYS A 44 15.673 40.325 -2.219 1.00 13.01 H new ATOM 0 HE3 LYS A 44 15.558 39.441 -3.728 1.00 13.01 H new ATOM 0 HZ1 LYS A 44 16.578 41.600 -4.051 1.00 25.40 H new ATOM 0 HZ2 LYS A 44 15.099 41.528 -4.882 1.00 25.40 H new ATOM 0 HZ3 LYS A 44 15.210 42.383 -3.420 1.00 25.40 H new ATOM 610 N CYS A 45 9.339 39.650 0.272 1.00 4.44 N ATOM 611 CA CYS A 45 7.891 39.673 0.443 1.00 51.31 C ATOM 612 C CYS A 45 7.371 41.106 0.484 1.00 11.53 C ATOM 613 O CYS A 45 6.217 41.369 0.146 1.00 73.43 O ATOM 614 CB CYS A 45 7.496 38.937 1.724 1.00 53.31 C ATOM 615 SG CYS A 45 7.754 39.895 3.235 1.00 10.54 S ATOM 0 H CYS A 45 9.836 39.082 0.959 1.00 4.44 H new ATOM 0 HA CYS A 45 7.441 39.167 -0.411 1.00 51.31 H new ATOM 0 HB2 CYS A 45 6.445 38.656 1.660 1.00 53.31 H new ATOM 0 HB3 CYS A 45 8.069 38.012 1.790 1.00 53.31 H new ATOM 0 HG CYS A 45 8.988 39.768 3.624 1.00 10.54 H new ATOM 621 N ARG A 46 8.230 42.030 0.903 1.00 52.20 N ATOM 622 CA ARG A 46 7.856 43.437 0.992 1.00 62.44 C ATOM 623 C ARG A 46 7.195 43.906 -0.301 1.00 44.11 C ATOM 624 O ARG A 46 6.282 44.732 -0.280 1.00 61.53 O ATOM 625 CB ARG A 46 9.087 44.295 1.289 1.00 52.41 C ATOM 626 CG ARG A 46 9.544 44.224 2.737 1.00 53.32 C ATOM 627 CD ARG A 46 10.603 45.273 3.039 1.00 62.42 C ATOM 628 NE ARG A 46 10.032 46.612 3.152 1.00 75.23 N ATOM 629 CZ ARG A 46 10.759 47.723 3.157 1.00 51.34 C ATOM 630 NH1 ARG A 46 12.079 47.656 3.055 1.00 41.11 N ATOM 631 NH2 ARG A 46 10.166 48.905 3.263 1.00 55.43 N ATOM 0 H ARG A 46 9.189 41.830 1.186 1.00 52.20 H new ATOM 0 HA ARG A 46 7.140 43.547 1.806 1.00 62.44 H new ATOM 0 HB2 ARG A 46 9.905 43.977 0.643 1.00 52.41 H new ATOM 0 HB3 ARG A 46 8.866 45.332 1.037 1.00 52.41 H new ATOM 0 HG2 ARG A 46 8.689 44.368 3.397 1.00 53.32 H new ATOM 0 HG3 ARG A 46 9.944 43.232 2.945 1.00 53.32 H new ATOM 0 HD2 ARG A 46 11.112 45.017 3.968 1.00 62.42 H new ATOM 0 HD3 ARG A 46 11.356 45.265 2.251 1.00 62.42 H new ATOM 0 HE ARG A 46 9.019 46.699 3.231 1.00 75.23 H new ATOM 0 HH11 ARG A 46 12.539 46.749 2.972 1.00 41.11 H new ATOM 0 HH12 ARG A 46 12.635 48.511 3.059 1.00 41.11 H new ATOM 0 HH21 ARG A 46 9.151 48.961 3.341 1.00 55.43 H new ATOM 0 HH22 ARG A 46 10.726 49.758 3.267 1.00 55.43 H new ATOM 645 N LYS A 47 7.663 43.375 -1.426 1.00 4.05 N ATOM 646 CA LYS A 47 7.119 43.738 -2.728 1.00 73.14 C ATOM 647 C LYS A 47 5.849 42.946 -3.027 1.00 4.50 C ATOM 648 O LYS A 47 4.928 43.453 -3.667 1.00 64.11 O ATOM 649 CB LYS A 47 8.157 43.490 -3.825 1.00 52.02 C ATOM 650 CG LYS A 47 7.846 44.204 -5.129 1.00 44.41 C ATOM 651 CD LYS A 47 9.108 44.472 -5.932 1.00 42.52 C ATOM 652 CE LYS A 47 9.408 43.334 -6.895 1.00 63.01 C ATOM 653 NZ LYS A 47 8.415 43.268 -8.002 1.00 72.45 N ATOM 0 H LYS A 47 8.419 42.691 -1.461 1.00 4.05 H new ATOM 0 HA LYS A 47 6.869 44.799 -2.706 1.00 73.14 H new ATOM 0 HB2 LYS A 47 9.135 43.813 -3.468 1.00 52.02 H new ATOM 0 HB3 LYS A 47 8.225 42.419 -4.014 1.00 52.02 H new ATOM 0 HG2 LYS A 47 7.158 43.600 -5.721 1.00 44.41 H new ATOM 0 HG3 LYS A 47 7.341 45.147 -4.917 1.00 44.41 H new ATOM 0 HD2 LYS A 47 8.995 45.402 -6.490 1.00 42.52 H new ATOM 0 HD3 LYS A 47 9.950 44.608 -5.254 1.00 42.52 H new ATOM 0 HE2 LYS A 47 10.407 43.464 -7.311 1.00 63.01 H new ATOM 0 HE3 LYS A 47 9.409 42.389 -6.352 1.00 63.01 H new ATOM 0 HZ1 LYS A 47 8.835 42.776 -8.816 1.00 72.45 H new ATOM 0 HZ2 LYS A 47 7.572 42.750 -7.682 1.00 72.45 H new ATOM 0 HZ3 LYS A 47 8.143 44.232 -8.283 1.00 72.45 H new ATOM 667 N GLN A 48 5.808 41.704 -2.558 1.00 23.40 N ATOM 668 CA GLN A 48 4.651 40.844 -2.775 1.00 31.31 C ATOM 669 C GLN A 48 3.549 41.149 -1.766 1.00 52.50 C ATOM 670 O GLN A 48 2.487 40.527 -1.784 1.00 22.53 O ATOM 671 CB GLN A 48 5.056 39.372 -2.675 1.00 4.13 C ATOM 672 CG GLN A 48 4.305 38.467 -3.637 1.00 74.01 C ATOM 673 CD GLN A 48 4.581 38.801 -5.090 1.00 5.34 C ATOM 674 OE1 GLN A 48 5.605 38.402 -5.646 1.00 54.14 O ATOM 675 NE2 GLN A 48 3.669 39.538 -5.712 1.00 74.33 N ATOM 0 H GLN A 48 6.562 41.270 -2.025 1.00 23.40 H new ATOM 0 HA GLN A 48 4.267 41.041 -3.776 1.00 31.31 H new ATOM 0 HB2 GLN A 48 6.125 39.284 -2.867 1.00 4.13 H new ATOM 0 HB3 GLN A 48 4.886 39.026 -1.656 1.00 4.13 H new ATOM 0 HG2 GLN A 48 4.584 37.431 -3.447 1.00 74.01 H new ATOM 0 HG3 GLN A 48 3.235 38.549 -3.446 1.00 74.01 H new ATOM 0 HE21 GLN A 48 2.835 39.847 -5.212 1.00 74.33 H new ATOM 0 HE22 GLN A 48 3.802 39.796 -6.690 1.00 74.33 H new ATOM 684 N SER A 49 3.808 42.112 -0.887 1.00 43.21 N ATOM 685 CA SER A 49 2.840 42.498 0.132 1.00 32.15 C ATOM 686 C SER A 49 1.502 42.869 -0.501 1.00 65.13 C ATOM 687 O SER A 49 0.442 42.616 0.068 1.00 30.05 O ATOM 688 CB SER A 49 3.372 43.675 0.953 1.00 62.53 C ATOM 689 OG SER A 49 2.837 43.665 2.265 1.00 51.23 O ATOM 0 H SER A 49 4.681 42.639 -0.860 1.00 43.21 H new ATOM 0 HA SER A 49 2.686 41.644 0.792 1.00 32.15 H new ATOM 0 HB2 SER A 49 4.460 43.627 1.000 1.00 62.53 H new ATOM 0 HB3 SER A 49 3.115 44.612 0.459 1.00 62.53 H new ATOM 0 HG SER A 49 3.194 44.426 2.770 1.00 51.23 H new ATOM 695 N ASN A 50 1.562 43.471 -1.685 1.00 24.32 N ATOM 696 CA ASN A 50 0.357 43.878 -2.397 1.00 73.11 C ATOM 697 C ASN A 50 -0.617 42.711 -2.531 1.00 25.53 C ATOM 698 O ASN A 50 -1.833 42.893 -2.476 1.00 15.02 O ATOM 699 CB ASN A 50 0.716 44.418 -3.783 1.00 12.12 C ATOM 700 CG ASN A 50 1.864 45.407 -3.738 1.00 3.52 C ATOM 701 OD1 ASN A 50 1.972 46.208 -2.809 1.00 4.21 O ATOM 702 ND2 ASN A 50 2.729 45.356 -4.744 1.00 52.35 N ATOM 0 H ASN A 50 2.432 43.687 -2.171 1.00 24.32 H new ATOM 0 HA ASN A 50 -0.126 44.667 -1.820 1.00 73.11 H new ATOM 0 HB2 ASN A 50 0.981 43.587 -4.436 1.00 12.12 H new ATOM 0 HB3 ASN A 50 -0.159 44.900 -4.220 1.00 12.12 H new ATOM 0 HD21 ASN A 50 3.522 45.997 -4.768 1.00 52.35 H new ATOM 0 HD22 ASN A 50 2.601 44.676 -5.493 1.00 52.35 H new ATOM 709 N LEU A 51 -0.073 41.511 -2.706 1.00 3.33 N ATOM 710 CA LEU A 51 -0.892 40.313 -2.846 1.00 72.44 C ATOM 711 C LEU A 51 -0.118 39.070 -2.419 1.00 45.05 C ATOM 712 O LEU A 51 0.955 38.782 -2.951 1.00 21.31 O ATOM 713 CB LEU A 51 -1.365 40.161 -4.293 1.00 64.14 C ATOM 714 CG LEU A 51 -2.697 40.828 -4.638 1.00 21.40 C ATOM 715 CD1 LEU A 51 -2.961 40.751 -6.134 1.00 31.23 C ATOM 716 CD2 LEU A 51 -3.834 40.181 -3.860 1.00 4.22 C ATOM 0 H LEU A 51 0.932 41.343 -2.754 1.00 3.33 H new ATOM 0 HA LEU A 51 -1.760 40.419 -2.195 1.00 72.44 H new ATOM 0 HB2 LEU A 51 -0.597 40.569 -4.950 1.00 64.14 H new ATOM 0 HB3 LEU A 51 -1.445 39.097 -4.518 1.00 64.14 H new ATOM 0 HG LEU A 51 -2.640 41.879 -4.354 1.00 21.40 H new ATOM 0 HD11 LEU A 51 -3.913 41.231 -6.361 1.00 31.23 H new ATOM 0 HD12 LEU A 51 -2.161 41.260 -6.671 1.00 31.23 H new ATOM 0 HD13 LEU A 51 -2.998 39.707 -6.444 1.00 31.23 H new ATOM 0 HD21 LEU A 51 -4.775 40.668 -4.118 1.00 4.22 H new ATOM 0 HD22 LEU A 51 -3.892 39.122 -4.113 1.00 4.22 H new ATOM 0 HD23 LEU A 51 -3.651 40.289 -2.791 1.00 4.22 H new ATOM 728 N TYR A 52 -0.669 38.337 -1.459 1.00 23.13 N ATOM 729 CA TYR A 52 -0.029 37.125 -0.960 1.00 74.11 C ATOM 730 C TYR A 52 -1.031 35.978 -0.872 1.00 31.52 C ATOM 731 O TYR A 52 -2.229 36.168 -1.078 1.00 41.45 O ATOM 732 CB TYR A 52 0.593 37.380 0.413 1.00 24.25 C ATOM 733 CG TYR A 52 -0.416 37.414 1.539 1.00 24.20 C ATOM 734 CD1 TYR A 52 -1.401 38.392 1.585 1.00 11.42 C ATOM 735 CD2 TYR A 52 -0.383 36.468 2.557 1.00 52.44 C ATOM 736 CE1 TYR A 52 -2.325 38.428 2.612 1.00 62.11 C ATOM 737 CE2 TYR A 52 -1.304 36.495 3.586 1.00 4.43 C ATOM 738 CZ TYR A 52 -2.272 37.477 3.610 1.00 52.13 C ATOM 739 OH TYR A 52 -3.190 37.508 4.634 1.00 11.25 O ATOM 0 H TYR A 52 -1.557 38.560 -1.010 1.00 23.13 H new ATOM 0 HA TYR A 52 0.757 36.844 -1.661 1.00 74.11 H new ATOM 0 HB2 TYR A 52 1.329 36.603 0.619 1.00 24.25 H new ATOM 0 HB3 TYR A 52 1.130 38.328 0.389 1.00 24.25 H new ATOM 0 HD1 TYR A 52 -1.446 39.137 0.805 1.00 11.42 H new ATOM 0 HD2 TYR A 52 0.375 35.699 2.543 1.00 52.44 H new ATOM 0 HE1 TYR A 52 -3.084 39.196 2.633 1.00 62.11 H new ATOM 0 HE2 TYR A 52 -1.266 35.751 4.368 1.00 4.43 H new ATOM 0 HH TYR A 52 -3.015 36.769 5.253 1.00 11.25 H new ATOM 749 N GLU A 53 -0.530 34.786 -0.563 1.00 20.34 N ATOM 750 CA GLU A 53 -1.380 33.607 -0.447 1.00 34.12 C ATOM 751 C GLU A 53 -0.714 32.538 0.414 1.00 30.41 C ATOM 752 O GLU A 53 0.408 32.113 0.137 1.00 44.10 O ATOM 753 CB GLU A 53 -1.694 33.039 -1.833 1.00 32.04 C ATOM 754 CG GLU A 53 -2.472 31.734 -1.794 1.00 14.52 C ATOM 755 CD GLU A 53 -2.601 31.091 -3.161 1.00 14.30 C ATOM 756 OE1 GLU A 53 -2.187 31.724 -4.155 1.00 21.11 O ATOM 757 OE2 GLU A 53 -3.117 29.957 -3.237 1.00 64.52 O ATOM 0 H GLU A 53 0.460 34.611 -0.389 1.00 20.34 H new ATOM 0 HA GLU A 53 -2.311 33.908 0.034 1.00 34.12 H new ATOM 0 HB2 GLU A 53 -2.265 33.776 -2.398 1.00 32.04 H new ATOM 0 HB3 GLU A 53 -0.760 32.879 -2.371 1.00 32.04 H new ATOM 0 HG2 GLU A 53 -1.976 31.040 -1.115 1.00 14.52 H new ATOM 0 HG3 GLU A 53 -3.467 31.920 -1.389 1.00 14.52 H new ATOM 764 N CYS A 54 -1.413 32.108 1.459 1.00 63.32 N ATOM 765 CA CYS A 54 -0.889 31.089 2.362 1.00 71.01 C ATOM 766 C CYS A 54 -0.722 29.756 1.640 1.00 43.14 C ATOM 767 O CYS A 54 -1.692 29.114 1.237 1.00 41.11 O ATOM 768 CB CYS A 54 -1.818 30.918 3.565 1.00 72.24 C ATOM 769 SG CYS A 54 -1.192 29.783 4.825 1.00 33.23 S ATOM 0 H CYS A 54 -2.343 32.449 1.702 1.00 63.32 H new ATOM 0 HA CYS A 54 0.090 31.417 2.711 1.00 71.01 H new ATOM 0 HB2 CYS A 54 -1.987 31.893 4.022 1.00 72.24 H new ATOM 0 HB3 CYS A 54 -2.785 30.558 3.215 1.00 72.24 H new ATOM 0 HG CYS A 54 -1.688 30.104 5.983 1.00 33.23 H new ATOM 775 N PRO A 55 0.538 29.329 1.469 1.00 5.42 N ATOM 776 CA PRO A 55 0.863 28.070 0.794 1.00 61.34 C ATOM 777 C PRO A 55 0.457 26.850 1.614 1.00 3.33 C ATOM 778 O PRO A 55 0.465 25.724 1.116 1.00 11.52 O ATOM 779 CB PRO A 55 2.385 28.130 0.643 1.00 42.24 C ATOM 780 CG PRO A 55 2.839 29.030 1.739 1.00 2.52 C ATOM 781 CD PRO A 55 1.743 30.044 1.924 1.00 64.44 C ATOM 0 HA PRO A 55 0.331 27.966 -0.152 1.00 61.34 H new ATOM 0 HB2 PRO A 55 2.831 27.140 0.734 1.00 42.24 H new ATOM 0 HB3 PRO A 55 2.671 28.520 -0.334 1.00 42.24 H new ATOM 0 HG2 PRO A 55 3.011 28.470 2.658 1.00 2.52 H new ATOM 0 HG3 PRO A 55 3.780 29.515 1.481 1.00 2.52 H new ATOM 0 HD2 PRO A 55 1.656 30.357 2.965 1.00 64.44 H new ATOM 0 HD3 PRO A 55 1.923 30.943 1.335 1.00 64.44 H new ATOM 789 N ASP A 56 0.103 27.082 2.874 1.00 62.25 N ATOM 790 CA ASP A 56 -0.308 26.002 3.763 1.00 24.22 C ATOM 791 C ASP A 56 -1.762 25.615 3.513 1.00 62.12 C ATOM 792 O ASP A 56 -2.066 24.456 3.226 1.00 45.44 O ATOM 793 CB ASP A 56 -0.121 26.417 5.224 1.00 74.45 C ATOM 794 CG ASP A 56 0.426 25.291 6.080 1.00 53.43 C ATOM 795 OD1 ASP A 56 1.498 25.479 6.692 1.00 21.11 O ATOM 796 OD2 ASP A 56 -0.219 24.224 6.138 1.00 21.32 O ATOM 0 H ASP A 56 0.093 28.008 3.302 1.00 62.25 H new ATOM 0 HA ASP A 56 0.320 25.135 3.556 1.00 24.22 H new ATOM 0 HB2 ASP A 56 0.557 27.269 5.273 1.00 74.45 H new ATOM 0 HB3 ASP A 56 -1.077 26.747 5.630 1.00 74.45 H new ATOM 801 N CYS A 57 -2.656 26.591 3.625 1.00 62.14 N ATOM 802 CA CYS A 57 -4.079 26.352 3.412 1.00 10.12 C ATOM 803 C CYS A 57 -4.545 26.975 2.100 1.00 21.02 C ATOM 804 O CYS A 57 -5.732 27.236 1.912 1.00 13.23 O ATOM 805 CB CYS A 57 -4.892 26.919 4.577 1.00 41.10 C ATOM 806 SG CYS A 57 -4.671 28.695 4.836 1.00 22.11 S ATOM 0 H CYS A 57 -2.421 27.555 3.862 1.00 62.14 H new ATOM 0 HA CYS A 57 -4.237 25.275 3.358 1.00 10.12 H new ATOM 0 HB2 CYS A 57 -5.949 26.717 4.401 1.00 41.10 H new ATOM 0 HB3 CYS A 57 -4.615 26.392 5.490 1.00 41.10 H new ATOM 0 HG CYS A 57 -3.402 28.979 4.838 1.00 22.11 H new ATOM 812 N GLY A 58 -3.600 27.212 1.195 1.00 11.11 N ATOM 813 CA GLY A 58 -3.933 27.804 -0.087 1.00 53.32 C ATOM 814 C GLY A 58 -4.903 28.962 0.043 1.00 4.33 C ATOM 815 O GLY A 58 -5.819 29.108 -0.766 1.00 14.25 O ATOM 0 H GLY A 58 -2.610 27.005 1.327 1.00 11.11 H new ATOM 0 HA2 GLY A 58 -3.020 28.151 -0.571 1.00 53.32 H new ATOM 0 HA3 GLY A 58 -4.367 27.042 -0.734 1.00 53.32 H new ATOM 819 N PHE A 59 -4.702 29.788 1.065 1.00 21.33 N ATOM 820 CA PHE A 59 -5.567 30.937 1.301 1.00 53.52 C ATOM 821 C PHE A 59 -5.038 32.174 0.580 1.00 62.44 C ATOM 822 O PHE A 59 -4.028 32.753 0.979 1.00 71.02 O ATOM 823 CB PHE A 59 -5.681 31.218 2.801 1.00 75.04 C ATOM 824 CG PHE A 59 -6.393 32.502 3.118 1.00 51.12 C ATOM 825 CD1 PHE A 59 -7.630 32.780 2.559 1.00 12.24 C ATOM 826 CD2 PHE A 59 -5.825 33.431 3.974 1.00 4.22 C ATOM 827 CE1 PHE A 59 -8.288 33.961 2.849 1.00 30.25 C ATOM 828 CE2 PHE A 59 -6.478 34.613 4.268 1.00 2.23 C ATOM 829 CZ PHE A 59 -7.710 34.879 3.704 1.00 34.13 C ATOM 0 H PHE A 59 -3.947 29.682 1.743 1.00 21.33 H new ATOM 0 HA PHE A 59 -6.555 30.702 0.906 1.00 53.52 H new ATOM 0 HB2 PHE A 59 -6.208 30.392 3.278 1.00 75.04 H new ATOM 0 HB3 PHE A 59 -4.681 31.250 3.234 1.00 75.04 H new ATOM 0 HD1 PHE A 59 -8.086 32.066 1.889 1.00 12.24 H new ATOM 0 HD2 PHE A 59 -4.861 33.229 4.417 1.00 4.22 H new ATOM 0 HE1 PHE A 59 -9.252 34.165 2.408 1.00 30.25 H new ATOM 0 HE2 PHE A 59 -6.025 35.328 4.939 1.00 2.23 H new ATOM 0 HZ PHE A 59 -8.221 35.803 3.931 1.00 34.13 H new ATOM 839 N MET A 60 -5.727 32.571 -0.485 1.00 60.31 N ATOM 840 CA MET A 60 -5.327 33.738 -1.262 1.00 42.10 C ATOM 841 C MET A 60 -5.837 35.022 -0.616 1.00 1.23 C ATOM 842 O MET A 60 -7.038 35.188 -0.406 1.00 3.23 O ATOM 843 CB MET A 60 -5.854 33.630 -2.694 1.00 34.40 C ATOM 844 CG MET A 60 -5.412 32.364 -3.410 1.00 74.22 C ATOM 845 SD MET A 60 -6.639 31.769 -4.591 1.00 1.34 S ATOM 846 CE MET A 60 -7.165 30.252 -3.797 1.00 64.15 C ATOM 0 H MET A 60 -6.565 32.102 -0.829 1.00 60.31 H new ATOM 0 HA MET A 60 -4.238 33.771 -1.285 1.00 42.10 H new ATOM 0 HB2 MET A 60 -6.943 33.666 -2.675 1.00 34.40 H new ATOM 0 HB3 MET A 60 -5.516 34.496 -3.263 1.00 34.40 H new ATOM 0 HG2 MET A 60 -4.474 32.555 -3.932 1.00 74.22 H new ATOM 0 HG3 MET A 60 -5.214 31.585 -2.674 1.00 74.22 H new ATOM 0 HE1 MET A 60 -7.925 29.766 -4.408 1.00 64.15 H new ATOM 0 HE2 MET A 60 -6.310 29.585 -3.684 1.00 64.15 H new ATOM 0 HE3 MET A 60 -7.580 30.480 -2.815 1.00 64.15 H new ATOM 856 N GLY A 61 -4.916 35.928 -0.302 1.00 43.31 N ATOM 857 CA GLY A 61 -5.292 37.185 0.318 1.00 55.45 C ATOM 858 C GLY A 61 -4.611 38.376 -0.326 1.00 43.43 C ATOM 859 O GLY A 61 -3.792 38.234 -1.234 1.00 63.24 O ATOM 0 H GLY A 61 -3.916 35.814 -0.466 1.00 43.31 H new ATOM 0 HA2 GLY A 61 -6.373 37.310 0.253 1.00 55.45 H new ATOM 0 HA3 GLY A 61 -5.038 37.154 1.378 1.00 55.45 H new ATOM 863 N PRO A 62 -4.951 39.585 0.146 1.00 22.35 N ATOM 864 CA PRO A 62 -4.378 40.829 -0.376 1.00 30.13 C ATOM 865 C PRO A 62 -2.907 40.990 -0.006 1.00 74.13 C ATOM 866 O PRO A 62 -2.579 41.487 1.071 1.00 21.40 O ATOM 867 CB PRO A 62 -5.220 41.916 0.296 1.00 53.41 C ATOM 868 CG PRO A 62 -5.725 41.285 1.547 1.00 13.54 C ATOM 869 CD PRO A 62 -5.920 39.829 1.228 1.00 52.24 C ATOM 0 HA PRO A 62 -4.402 40.864 -1.465 1.00 30.13 H new ATOM 0 HB2 PRO A 62 -4.623 42.802 0.513 1.00 53.41 H new ATOM 0 HB3 PRO A 62 -6.041 42.234 -0.346 1.00 53.41 H new ATOM 0 HG2 PRO A 62 -5.014 41.414 2.363 1.00 13.54 H new ATOM 0 HG3 PRO A 62 -6.661 41.744 1.865 1.00 13.54 H new ATOM 0 HD2 PRO A 62 -5.723 39.198 2.094 1.00 52.24 H new ATOM 0 HD3 PRO A 62 -6.941 39.621 0.908 1.00 52.24 H new