USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=18 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 32 CYS SG : rot 160:sc= 0.579 USER MOD Set 1.2: A 35 CYS SG : rot -98:sc= 0.867 USER MOD Set 1.3: A 54 CYS SG : rot 50:sc= 1.24 USER MOD Set 1.4: A 57 CYS SG : rot -43:sc= 0.856 USER MOD Set 2.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 15 CYS SG : rot -170:sc= 0.319 USER MOD Set 3.2: A 45 CYS SG : rot 105:sc= 0.221 USER MOD Single : A 13 HIS : no HD1:sc= -0.0572 X(o=-0.057,f=-0.034) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.697 K(o=-0.7,f=-3.7!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -156:sc= -0.0618 (180deg=-0.338) USER MOD Single : A 37 GLN : amide:sc= -0.996 K(o=-1,f=-2.8!) USER MOD Single : A 40 SER OG : rot 40:sc= 0.368 USER MOD Single : A 42 CYS SG : rot -159:sc= -1.7 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 47 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000634) USER MOD Single : A 48 GLN : amide:sc= -0.0555 K(o=-0.055,f=-0.58) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.324 K(o=-0.32,f=-1.4) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 163:sc= 0 (180deg=-0.44) USER MOD ----------------------------------------------------------------- ATOM 162 N HIS A 13 12.132 26.487 5.458 1.00 10.14 N ATOM 163 CA HIS A 13 11.536 27.818 5.506 1.00 70.42 C ATOM 164 C HIS A 13 12.009 28.667 4.330 1.00 61.11 C ATOM 165 O HIS A 13 13.171 29.069 4.271 1.00 13.03 O ATOM 166 CB HIS A 13 11.886 28.510 6.823 1.00 21.44 C ATOM 167 CG HIS A 13 10.824 28.376 7.871 1.00 51.12 C ATOM 168 ND1 HIS A 13 10.556 29.359 8.800 1.00 34.32 N ATOM 169 CD2 HIS A 13 9.960 27.368 8.132 1.00 74.44 C ATOM 170 CE1 HIS A 13 9.574 28.960 9.589 1.00 75.35 C ATOM 171 NE2 HIS A 13 9.194 27.755 9.204 1.00 74.34 N ATOM 0 HA HIS A 13 10.454 27.707 5.440 1.00 70.42 H new ATOM 0 HB2 HIS A 13 12.818 28.094 7.206 1.00 21.44 H new ATOM 0 HB3 HIS A 13 12.065 29.568 6.632 1.00 21.44 H new ATOM 0 HD2 HIS A 13 9.886 26.433 7.597 1.00 74.44 H new ATOM 0 HE1 HIS A 13 9.154 29.523 10.409 1.00 75.35 H new ATOM 0 HE2 HIS A 13 8.452 27.202 9.633 1.00 74.34 H new ATOM 179 N GLN A 14 11.102 28.935 3.397 1.00 74.45 N ATOM 180 CA GLN A 14 11.428 29.735 2.222 1.00 74.20 C ATOM 181 C GLN A 14 10.381 30.820 1.995 1.00 14.20 C ATOM 182 O GLN A 14 9.277 30.754 2.537 1.00 54.40 O ATOM 183 CB GLN A 14 11.531 28.843 0.984 1.00 62.42 C ATOM 184 CG GLN A 14 12.930 28.298 0.741 1.00 13.24 C ATOM 185 CD GLN A 14 12.919 26.949 0.051 1.00 61.22 C ATOM 186 OE1 GLN A 14 12.482 26.828 -1.094 1.00 61.21 O ATOM 187 NE2 GLN A 14 13.402 25.925 0.745 1.00 73.54 N ATOM 0 H GLN A 14 10.136 28.610 3.431 1.00 74.45 H new ATOM 0 HA GLN A 14 12.391 30.215 2.396 1.00 74.20 H new ATOM 0 HB2 GLN A 14 10.838 28.008 1.089 1.00 62.42 H new ATOM 0 HB3 GLN A 14 11.215 29.411 0.109 1.00 62.42 H new ATOM 0 HG2 GLN A 14 13.492 29.008 0.134 1.00 13.24 H new ATOM 0 HG3 GLN A 14 13.452 28.210 1.694 1.00 13.24 H new ATOM 0 HE21 GLN A 14 13.754 26.071 1.691 1.00 73.54 H new ATOM 0 HE22 GLN A 14 13.421 24.993 0.332 1.00 73.54 H new ATOM 196 N CYS A 15 10.734 31.817 1.192 1.00 42.41 N ATOM 197 CA CYS A 15 9.825 32.918 0.894 1.00 10.52 C ATOM 198 C CYS A 15 8.563 32.410 0.204 1.00 3.32 C ATOM 199 O CYS A 15 8.617 31.489 -0.610 1.00 74.42 O ATOM 200 CB CYS A 15 10.520 33.957 0.012 1.00 10.05 C ATOM 201 SG CYS A 15 9.675 35.554 -0.052 1.00 43.43 S ATOM 0 H CYS A 15 11.643 31.886 0.735 1.00 42.41 H new ATOM 0 HA CYS A 15 9.539 33.385 1.836 1.00 10.52 H new ATOM 0 HB2 CYS A 15 11.535 34.109 0.379 1.00 10.05 H new ATOM 0 HB3 CYS A 15 10.603 33.561 -1.000 1.00 10.05 H new ATOM 0 HG CYS A 15 10.213 36.293 -0.976 1.00 43.43 H new ATOM 207 N VAL A 16 7.428 33.017 0.537 1.00 60.43 N ATOM 208 CA VAL A 16 6.152 32.625 -0.050 1.00 50.42 C ATOM 209 C VAL A 16 6.044 33.099 -1.495 1.00 54.13 C ATOM 210 O VAL A 16 5.346 32.492 -2.308 1.00 24.42 O ATOM 211 CB VAL A 16 4.967 33.192 0.754 1.00 30.34 C ATOM 212 CG1 VAL A 16 4.964 32.629 2.168 1.00 55.24 C ATOM 213 CG2 VAL A 16 5.017 34.712 0.777 1.00 72.11 C ATOM 0 H VAL A 16 7.366 33.781 1.210 1.00 60.43 H new ATOM 0 HA VAL A 16 6.112 31.536 -0.023 1.00 50.42 H new ATOM 0 HB VAL A 16 4.041 32.890 0.265 1.00 30.34 H new ATOM 0 HG11 VAL A 16 4.120 33.040 2.722 1.00 55.24 H new ATOM 0 HG12 VAL A 16 4.877 31.543 2.127 1.00 55.24 H new ATOM 0 HG13 VAL A 16 5.893 32.900 2.669 1.00 55.24 H new ATOM 0 HG21 VAL A 16 4.172 35.095 1.349 1.00 72.11 H new ATOM 0 HG22 VAL A 16 5.948 35.038 1.241 1.00 72.11 H new ATOM 0 HG23 VAL A 16 4.967 35.093 -0.243 1.00 72.11 H new ATOM 223 N SER A 17 6.738 34.188 -1.809 1.00 65.21 N ATOM 224 CA SER A 17 6.718 34.746 -3.156 1.00 60.22 C ATOM 225 C SER A 17 7.620 33.945 -4.090 1.00 24.32 C ATOM 226 O SER A 17 7.157 33.368 -5.074 1.00 63.44 O ATOM 227 CB SER A 17 7.162 36.210 -3.131 1.00 71.34 C ATOM 228 OG SER A 17 7.708 36.598 -4.380 1.00 2.10 O ATOM 0 H SER A 17 7.321 34.702 -1.149 1.00 65.21 H new ATOM 0 HA SER A 17 5.696 34.690 -3.530 1.00 60.22 H new ATOM 0 HB2 SER A 17 6.312 36.847 -2.888 1.00 71.34 H new ATOM 0 HB3 SER A 17 7.903 36.355 -2.345 1.00 71.34 H new ATOM 0 HG SER A 17 7.983 37.538 -4.339 1.00 2.10 H new ATOM 234 N CYS A 18 8.910 33.914 -3.773 1.00 41.23 N ATOM 235 CA CYS A 18 9.879 33.185 -4.583 1.00 62.25 C ATOM 236 C CYS A 18 10.381 31.947 -3.847 1.00 44.03 C ATOM 237 O CYS A 18 9.982 30.825 -4.154 1.00 73.23 O ATOM 238 CB CYS A 18 11.057 34.091 -4.945 1.00 61.35 C ATOM 239 SG CYS A 18 10.721 35.228 -6.310 1.00 63.05 S ATOM 0 H CYS A 18 9.309 34.385 -2.961 1.00 41.23 H new ATOM 0 HA CYS A 18 9.382 32.864 -5.499 1.00 62.25 H new ATOM 0 HB2 CYS A 18 11.340 34.670 -4.066 1.00 61.35 H new ATOM 0 HB3 CYS A 18 11.913 33.469 -5.207 1.00 61.35 H new ATOM 0 HG CYS A 18 11.775 35.953 -6.540 1.00 63.05 H new ATOM 245 N GLY A 19 11.262 32.160 -2.874 1.00 41.02 N ATOM 246 CA GLY A 19 11.806 31.052 -2.111 1.00 2.44 C ATOM 247 C GLY A 19 13.185 31.352 -1.557 1.00 31.05 C ATOM 248 O GLY A 19 14.054 30.480 -1.533 1.00 45.43 O ATOM 0 H GLY A 19 11.608 33.080 -2.601 1.00 41.02 H new ATOM 0 HA2 GLY A 19 11.131 30.815 -1.289 1.00 2.44 H new ATOM 0 HA3 GLY A 19 11.857 30.168 -2.746 1.00 2.44 H new ATOM 252 N ILE A 20 13.386 32.587 -1.111 1.00 1.40 N ATOM 253 CA ILE A 20 14.669 32.999 -0.555 1.00 43.14 C ATOM 254 C ILE A 20 15.081 32.097 0.603 1.00 4.32 C ATOM 255 O ILE A 20 14.243 31.656 1.388 1.00 62.33 O ATOM 256 CB ILE A 20 14.628 34.459 -0.066 1.00 25.33 C ATOM 257 CG1 ILE A 20 14.291 35.399 -1.225 1.00 3.25 C ATOM 258 CG2 ILE A 20 15.958 34.843 0.566 1.00 62.12 C ATOM 259 CD1 ILE A 20 12.868 35.909 -1.194 1.00 54.32 C ATOM 0 H ILE A 20 12.677 33.320 -1.124 1.00 1.40 H new ATOM 0 HA ILE A 20 15.403 32.914 -1.357 1.00 43.14 H new ATOM 0 HB ILE A 20 13.848 34.552 0.690 1.00 25.33 H new ATOM 0 HG12 ILE A 20 14.974 36.249 -1.203 1.00 3.25 H new ATOM 0 HG13 ILE A 20 14.461 34.877 -2.167 1.00 3.25 H new ATOM 0 HG21 ILE A 20 15.914 35.877 0.907 1.00 62.12 H new ATOM 0 HG22 ILE A 20 16.160 34.190 1.415 1.00 62.12 H new ATOM 0 HG23 ILE A 20 16.755 34.737 -0.170 1.00 62.12 H new ATOM 0 HD11 ILE A 20 12.700 36.569 -2.045 1.00 54.32 H new ATOM 0 HD12 ILE A 20 12.178 35.067 -1.247 1.00 54.32 H new ATOM 0 HD13 ILE A 20 12.699 36.459 -0.268 1.00 54.32 H new ATOM 271 N ASN A 21 16.379 31.830 0.705 1.00 63.53 N ATOM 272 CA ASN A 21 16.904 30.981 1.769 1.00 53.13 C ATOM 273 C ASN A 21 16.931 31.730 3.098 1.00 72.32 C ATOM 274 O ASN A 21 17.998 32.083 3.601 1.00 33.42 O ATOM 275 CB ASN A 21 18.311 30.495 1.415 1.00 10.54 C ATOM 276 CG ASN A 21 19.220 31.627 0.975 1.00 14.14 C ATOM 277 OD1 ASN A 21 18.915 32.801 1.188 1.00 61.12 O ATOM 278 ND2 ASN A 21 20.342 31.278 0.358 1.00 5.22 N ATOM 0 H ASN A 21 17.087 32.189 0.064 1.00 63.53 H new ATOM 0 HA ASN A 21 16.245 30.119 1.871 1.00 53.13 H new ATOM 0 HB2 ASN A 21 18.749 29.996 2.280 1.00 10.54 H new ATOM 0 HB3 ASN A 21 18.247 29.754 0.619 1.00 10.54 H new ATOM 0 HD21 ASN A 21 20.993 31.996 0.039 1.00 5.22 H new ATOM 0 HD22 ASN A 21 20.553 30.292 0.203 1.00 5.22 H new ATOM 285 N ILE A 22 15.751 31.968 3.661 1.00 71.44 N ATOM 286 CA ILE A 22 15.640 32.672 4.932 1.00 55.33 C ATOM 287 C ILE A 22 15.223 31.724 6.051 1.00 2.32 C ATOM 288 O ILE A 22 14.478 32.103 6.954 1.00 3.34 O ATOM 289 CB ILE A 22 14.624 33.827 4.848 1.00 1.20 C ATOM 290 CG1 ILE A 22 13.275 33.313 4.341 1.00 10.41 C ATOM 291 CG2 ILE A 22 15.151 34.931 3.943 1.00 74.10 C ATOM 292 CD1 ILE A 22 12.195 34.373 4.317 1.00 23.40 C ATOM 0 H ILE A 22 14.859 31.684 3.257 1.00 71.44 H new ATOM 0 HA ILE A 22 16.626 33.081 5.154 1.00 55.33 H new ATOM 0 HB ILE A 22 14.482 34.240 5.847 1.00 1.20 H new ATOM 0 HG12 ILE A 22 13.402 32.913 3.335 1.00 10.41 H new ATOM 0 HG13 ILE A 22 12.949 32.487 4.974 1.00 10.41 H new ATOM 0 HG21 ILE A 22 14.422 35.740 3.894 1.00 74.10 H new ATOM 0 HG22 ILE A 22 16.090 35.313 4.344 1.00 74.10 H new ATOM 0 HG23 ILE A 22 15.319 34.532 2.943 1.00 74.10 H new ATOM 0 HD11 ILE A 22 11.267 33.938 3.947 1.00 23.40 H new ATOM 0 HD12 ILE A 22 12.039 34.757 5.325 1.00 23.40 H new ATOM 0 HD13 ILE A 22 12.500 35.189 3.661 1.00 23.40 H new ATOM 304 N ALA A 23 15.711 30.490 5.986 1.00 60.23 N ATOM 305 CA ALA A 23 15.393 29.488 6.996 1.00 50.22 C ATOM 306 C ALA A 23 15.925 29.900 8.364 1.00 3.11 C ATOM 307 O ALA A 23 17.134 30.008 8.564 1.00 44.32 O ATOM 308 CB ALA A 23 15.959 28.134 6.593 1.00 14.30 C ATOM 0 H ALA A 23 16.328 30.160 5.244 1.00 60.23 H new ATOM 0 HA ALA A 23 14.308 29.410 7.066 1.00 50.22 H new ATOM 0 HB1 ALA A 23 15.714 27.395 7.356 1.00 14.30 H new ATOM 0 HB2 ALA A 23 15.527 27.828 5.640 1.00 14.30 H new ATOM 0 HB3 ALA A 23 17.042 28.207 6.493 1.00 14.30 H new ATOM 314 N GLY A 24 15.013 30.130 9.304 1.00 25.33 N ATOM 315 CA GLY A 24 15.411 30.528 10.642 1.00 42.21 C ATOM 316 C GLY A 24 16.028 31.912 10.675 1.00 1.50 C ATOM 317 O GLY A 24 16.710 32.272 11.634 1.00 13.53 O ATOM 0 H GLY A 24 14.006 30.048 9.163 1.00 25.33 H new ATOM 0 HA2 GLY A 24 14.541 30.506 11.298 1.00 42.21 H new ATOM 0 HA3 GLY A 24 16.126 29.805 11.035 1.00 42.21 H new ATOM 321 N MET A 25 15.790 32.690 9.624 1.00 41.01 N ATOM 322 CA MET A 25 16.328 34.043 9.537 1.00 62.42 C ATOM 323 C MET A 25 15.390 35.045 10.202 1.00 71.24 C ATOM 324 O MET A 25 14.342 34.673 10.730 1.00 61.54 O ATOM 325 CB MET A 25 16.555 34.431 8.075 1.00 41.14 C ATOM 326 CG MET A 25 17.872 33.924 7.508 1.00 15.14 C ATOM 327 SD MET A 25 19.300 34.789 8.189 1.00 54.41 S ATOM 328 CE MET A 25 20.309 33.409 8.722 1.00 45.44 C ATOM 0 H MET A 25 15.228 32.407 8.821 1.00 41.01 H new ATOM 0 HA MET A 25 17.283 34.062 10.063 1.00 62.42 H new ATOM 0 HB2 MET A 25 15.735 34.040 7.473 1.00 41.14 H new ATOM 0 HB3 MET A 25 16.525 35.517 7.987 1.00 41.14 H new ATOM 0 HG2 MET A 25 17.966 32.858 7.714 1.00 15.14 H new ATOM 0 HG3 MET A 25 17.865 34.039 6.424 1.00 15.14 H new ATOM 0 HE1 MET A 25 21.231 33.783 9.167 1.00 45.44 H new ATOM 0 HE2 MET A 25 19.762 32.822 9.460 1.00 45.44 H new ATOM 0 HE3 MET A 25 20.549 32.781 7.864 1.00 45.44 H new ATOM 338 N SER A 26 15.773 36.317 10.172 1.00 1.22 N ATOM 339 CA SER A 26 14.968 37.372 10.776 1.00 54.32 C ATOM 340 C SER A 26 13.971 37.938 9.769 1.00 52.12 C ATOM 341 O SER A 26 13.863 39.152 9.601 1.00 43.43 O ATOM 342 CB SER A 26 15.868 38.491 11.304 1.00 55.45 C ATOM 343 OG SER A 26 16.742 38.011 12.310 1.00 70.22 O ATOM 0 H SER A 26 16.636 36.642 9.736 1.00 1.22 H new ATOM 0 HA SER A 26 14.412 36.940 11.608 1.00 54.32 H new ATOM 0 HB2 SER A 26 16.449 38.912 10.484 1.00 55.45 H new ATOM 0 HB3 SER A 26 15.254 39.297 11.706 1.00 55.45 H new ATOM 0 HG SER A 26 17.307 38.745 12.630 1.00 70.22 H new ATOM 349 N ALA A 27 13.244 37.048 9.102 1.00 73.04 N ATOM 350 CA ALA A 27 12.254 37.457 8.113 1.00 41.23 C ATOM 351 C ALA A 27 10.869 37.575 8.739 1.00 53.13 C ATOM 352 O ALA A 27 10.671 37.226 9.902 1.00 61.40 O ATOM 353 CB ALA A 27 12.229 36.473 6.953 1.00 61.04 C ATOM 0 H ALA A 27 13.322 36.039 9.228 1.00 73.04 H new ATOM 0 HA ALA A 27 12.538 38.439 7.736 1.00 41.23 H new ATOM 0 HB1 ALA A 27 11.485 36.791 6.222 1.00 61.04 H new ATOM 0 HB2 ALA A 27 13.211 36.442 6.481 1.00 61.04 H new ATOM 0 HB3 ALA A 27 11.973 35.480 7.323 1.00 61.04 H new ATOM 359 N ALA A 28 9.913 38.070 7.960 1.00 54.53 N ATOM 360 CA ALA A 28 8.545 38.233 8.438 1.00 43.21 C ATOM 361 C ALA A 28 7.958 36.899 8.885 1.00 74.11 C ATOM 362 O ALA A 28 7.608 36.054 8.060 1.00 41.34 O ATOM 363 CB ALA A 28 7.678 38.858 7.355 1.00 62.32 C ATOM 0 H ALA A 28 10.060 38.365 6.995 1.00 54.53 H new ATOM 0 HA ALA A 28 8.564 38.899 9.301 1.00 43.21 H new ATOM 0 HB1 ALA A 28 6.660 38.974 7.726 1.00 62.32 H new ATOM 0 HB2 ALA A 28 8.079 39.835 7.086 1.00 62.32 H new ATOM 0 HB3 ALA A 28 7.673 38.214 6.476 1.00 62.32 H new ATOM 369 N THR A 29 7.852 36.714 10.197 1.00 13.02 N ATOM 370 CA THR A 29 7.308 35.482 10.754 1.00 62.30 C ATOM 371 C THR A 29 5.920 35.709 11.342 1.00 3.31 C ATOM 372 O THR A 29 5.767 36.403 12.348 1.00 64.22 O ATOM 373 CB THR A 29 8.228 34.905 11.847 1.00 41.33 C ATOM 374 OG1 THR A 29 9.405 35.711 11.972 1.00 41.34 O ATOM 375 CG2 THR A 29 8.621 33.472 11.523 1.00 60.25 C ATOM 0 H THR A 29 8.136 37.402 10.894 1.00 13.02 H new ATOM 0 HA THR A 29 7.239 34.768 9.933 1.00 62.30 H new ATOM 0 HB THR A 29 7.682 34.911 12.790 1.00 41.33 H new ATOM 0 HG1 THR A 29 9.984 35.339 12.670 1.00 41.34 H new ATOM 0 HG21 THR A 29 9.270 33.086 12.309 1.00 60.25 H new ATOM 0 HG22 THR A 29 7.725 32.855 11.457 1.00 60.25 H new ATOM 0 HG23 THR A 29 9.150 33.446 10.570 1.00 60.25 H new ATOM 383 N PHE A 30 4.911 35.121 10.709 1.00 32.44 N ATOM 384 CA PHE A 30 3.534 35.260 11.170 1.00 24.44 C ATOM 385 C PHE A 30 2.810 33.917 11.133 1.00 40.11 C ATOM 386 O PHE A 30 3.230 32.991 10.438 1.00 15.15 O ATOM 387 CB PHE A 30 2.786 36.280 10.310 1.00 64.35 C ATOM 388 CG PHE A 30 2.946 36.050 8.834 1.00 41.43 C ATOM 389 CD1 PHE A 30 4.074 36.501 8.167 1.00 1.03 C ATOM 390 CD2 PHE A 30 1.968 35.385 8.113 1.00 73.31 C ATOM 391 CE1 PHE A 30 4.224 36.291 6.809 1.00 3.43 C ATOM 392 CE2 PHE A 30 2.113 35.172 6.755 1.00 33.20 C ATOM 393 CZ PHE A 30 3.242 35.627 6.102 1.00 33.22 C ATOM 0 H PHE A 30 5.020 34.544 9.875 1.00 32.44 H new ATOM 0 HA PHE A 30 3.556 35.612 12.201 1.00 24.44 H new ATOM 0 HB2 PHE A 30 1.726 36.248 10.562 1.00 64.35 H new ATOM 0 HB3 PHE A 30 3.142 37.281 10.555 1.00 64.35 H new ATOM 0 HD1 PHE A 30 4.845 37.023 8.715 1.00 1.03 H new ATOM 0 HD2 PHE A 30 1.082 35.029 8.618 1.00 73.31 H new ATOM 0 HE1 PHE A 30 5.109 36.646 6.302 1.00 3.43 H new ATOM 0 HE2 PHE A 30 1.344 34.650 6.205 1.00 33.20 H new ATOM 0 HZ PHE A 30 3.356 35.464 5.041 1.00 33.22 H new ATOM 403 N LYS A 31 1.720 33.819 11.886 1.00 74.13 N ATOM 404 CA LYS A 31 0.935 32.591 11.940 1.00 54.32 C ATOM 405 C LYS A 31 -0.312 32.704 11.068 1.00 64.55 C ATOM 406 O LYS A 31 -1.129 33.607 11.249 1.00 3.03 O ATOM 407 CB LYS A 31 0.533 32.282 13.384 1.00 62.42 C ATOM 408 CG LYS A 31 -0.449 31.130 13.508 1.00 14.02 C ATOM 409 CD LYS A 31 -0.706 30.770 14.962 1.00 5.21 C ATOM 410 CE LYS A 31 -2.171 30.445 15.206 1.00 72.12 C ATOM 411 NZ LYS A 31 -3.040 31.643 15.040 1.00 73.34 N ATOM 0 H LYS A 31 1.360 34.575 12.468 1.00 74.13 H new ATOM 0 HA LYS A 31 1.552 31.778 11.558 1.00 54.32 H new ATOM 0 HB2 LYS A 31 1.429 32.049 13.960 1.00 62.42 H new ATOM 0 HB3 LYS A 31 0.092 33.174 13.828 1.00 62.42 H new ATOM 0 HG2 LYS A 31 -1.389 31.399 13.027 1.00 14.02 H new ATOM 0 HG3 LYS A 31 -0.059 30.260 12.980 1.00 14.02 H new ATOM 0 HD2 LYS A 31 -0.091 29.914 15.240 1.00 5.21 H new ATOM 0 HD3 LYS A 31 -0.405 31.600 15.602 1.00 5.21 H new ATOM 0 HE2 LYS A 31 -2.490 29.666 14.514 1.00 72.12 H new ATOM 0 HE3 LYS A 31 -2.292 30.046 16.213 1.00 72.12 H new ATOM 0 HZ1 LYS A 31 -3.917 31.513 15.583 1.00 73.34 H new ATOM 0 HZ2 LYS A 31 -2.539 32.486 15.387 1.00 73.34 H new ATOM 0 HZ3 LYS A 31 -3.271 31.768 14.034 1.00 73.34 H new ATOM 425 N CYS A 32 -0.452 31.781 10.122 1.00 25.34 N ATOM 426 CA CYS A 32 -1.599 31.776 9.222 1.00 33.03 C ATOM 427 C CYS A 32 -2.888 31.492 9.987 1.00 54.45 C ATOM 428 O CYS A 32 -3.005 30.504 10.711 1.00 60.31 O ATOM 429 CB CYS A 32 -1.405 30.733 8.121 1.00 54.25 C ATOM 430 SG CYS A 32 -2.569 30.888 6.745 1.00 65.22 S ATOM 0 H CYS A 32 0.215 31.027 9.959 1.00 25.34 H new ATOM 0 HA CYS A 32 -1.677 32.763 8.767 1.00 33.03 H new ATOM 0 HB2 CYS A 32 -0.389 30.813 7.734 1.00 54.25 H new ATOM 0 HB3 CYS A 32 -1.503 29.738 8.556 1.00 54.25 H new ATOM 0 HG CYS A 32 -2.093 30.274 5.703 1.00 65.22 H new ATOM 436 N PRO A 33 -3.880 32.380 9.824 1.00 14.41 N ATOM 437 CA PRO A 33 -5.179 32.248 10.492 1.00 62.24 C ATOM 438 C PRO A 33 -5.997 31.085 9.941 1.00 15.11 C ATOM 439 O PRO A 33 -7.057 30.753 10.473 1.00 52.14 O ATOM 440 CB PRO A 33 -5.871 33.579 10.189 1.00 3.34 C ATOM 441 CG PRO A 33 -5.237 34.058 8.929 1.00 3.22 C ATOM 442 CD PRO A 33 -3.811 33.582 8.976 1.00 51.11 C ATOM 0 HA PRO A 33 -5.071 32.041 11.557 1.00 62.24 H new ATOM 0 HB2 PRO A 33 -6.946 33.447 10.066 1.00 3.34 H new ATOM 0 HB3 PRO A 33 -5.728 34.293 11.000 1.00 3.34 H new ATOM 0 HG2 PRO A 33 -5.753 33.659 8.056 1.00 3.22 H new ATOM 0 HG3 PRO A 33 -5.284 35.145 8.857 1.00 3.22 H new ATOM 0 HD2 PRO A 33 -3.432 33.350 7.981 1.00 51.11 H new ATOM 0 HD3 PRO A 33 -3.149 34.336 9.402 1.00 51.11 H new ATOM 450 N ASP A 34 -5.500 30.470 8.874 1.00 25.12 N ATOM 451 CA ASP A 34 -6.185 29.343 8.252 1.00 25.45 C ATOM 452 C ASP A 34 -5.725 28.023 8.865 1.00 72.14 C ATOM 453 O ASP A 34 -6.542 27.215 9.307 1.00 35.04 O ATOM 454 CB ASP A 34 -5.933 29.334 6.744 1.00 43.31 C ATOM 455 CG ASP A 34 -7.020 28.605 5.979 1.00 21.25 C ATOM 456 OD1 ASP A 34 -8.199 28.712 6.377 1.00 31.30 O ATOM 457 OD2 ASP A 34 -6.692 27.928 4.983 1.00 24.41 O ATOM 0 H ASP A 34 -4.625 30.733 8.421 1.00 25.12 H new ATOM 0 HA ASP A 34 -7.254 29.455 8.433 1.00 25.45 H new ATOM 0 HB2 ASP A 34 -5.866 30.361 6.384 1.00 43.31 H new ATOM 0 HB3 ASP A 34 -4.972 28.862 6.542 1.00 43.31 H new ATOM 462 N CYS A 35 -4.414 27.811 8.885 1.00 31.00 N ATOM 463 CA CYS A 35 -3.846 26.588 9.441 1.00 2.11 C ATOM 464 C CYS A 35 -3.040 26.887 10.701 1.00 32.02 C ATOM 465 O CYS A 35 -3.159 26.189 11.707 1.00 75.51 O ATOM 466 CB CYS A 35 -2.958 25.897 8.405 1.00 22.25 C ATOM 467 SG CYS A 35 -1.809 27.007 7.559 1.00 51.20 S ATOM 0 H CYS A 35 -3.725 28.470 8.523 1.00 31.00 H new ATOM 0 HA CYS A 35 -4.668 25.923 9.706 1.00 2.11 H new ATOM 0 HB2 CYS A 35 -2.389 25.109 8.898 1.00 22.25 H new ATOM 0 HB3 CYS A 35 -3.593 25.414 7.662 1.00 22.25 H new ATOM 0 HG CYS A 35 -2.309 27.357 6.411 1.00 51.20 H new ATOM 473 N GLY A 36 -2.218 27.930 10.638 1.00 24.13 N ATOM 474 CA GLY A 36 -1.403 28.302 11.780 1.00 63.20 C ATOM 475 C GLY A 36 0.053 27.918 11.603 1.00 31.51 C ATOM 476 O GLY A 36 0.790 27.787 12.580 1.00 15.12 O ATOM 0 H GLY A 36 -2.102 28.524 9.817 1.00 24.13 H new ATOM 0 HA2 GLY A 36 -1.475 29.378 11.939 1.00 63.20 H new ATOM 0 HA3 GLY A 36 -1.796 27.821 12.675 1.00 63.20 H new ATOM 480 N GLN A 37 0.467 27.734 10.354 1.00 43.44 N ATOM 481 CA GLN A 37 1.844 27.360 10.053 1.00 2.11 C ATOM 482 C GLN A 37 2.747 28.589 10.020 1.00 64.42 C ATOM 483 O GLN A 37 2.332 29.664 9.589 1.00 30.22 O ATOM 484 CB GLN A 37 1.914 26.625 8.714 1.00 63.53 C ATOM 485 CG GLN A 37 1.136 25.319 8.695 1.00 22.33 C ATOM 486 CD GLN A 37 2.014 24.112 8.964 1.00 1.41 C ATOM 487 OE1 GLN A 37 2.840 23.734 8.133 1.00 72.50 O ATOM 488 NE2 GLN A 37 1.840 23.501 10.130 1.00 3.53 N ATOM 0 H GLN A 37 -0.131 27.838 9.534 1.00 43.44 H new ATOM 0 HA GLN A 37 2.194 26.695 10.843 1.00 2.11 H new ATOM 0 HB2 GLN A 37 1.530 27.278 7.930 1.00 63.53 H new ATOM 0 HB3 GLN A 37 2.958 26.420 8.476 1.00 63.53 H new ATOM 0 HG2 GLN A 37 0.344 25.361 9.443 1.00 22.33 H new ATOM 0 HG3 GLN A 37 0.652 25.203 7.725 1.00 22.33 H new ATOM 0 HE21 GLN A 37 1.144 23.849 10.789 1.00 3.53 H new ATOM 0 HE22 GLN A 37 2.403 22.684 10.367 1.00 3.53 H new ATOM 497 N GLU A 38 3.984 28.421 10.478 1.00 60.53 N ATOM 498 CA GLU A 38 4.945 29.517 10.501 1.00 51.10 C ATOM 499 C GLU A 38 5.326 29.936 9.084 1.00 2.52 C ATOM 500 O GLU A 38 5.962 29.179 8.351 1.00 25.54 O ATOM 501 CB GLU A 38 6.198 29.110 11.279 1.00 41.11 C ATOM 502 CG GLU A 38 6.826 30.251 12.061 1.00 2.13 C ATOM 503 CD GLU A 38 6.380 30.280 13.510 1.00 11.02 C ATOM 504 OE1 GLU A 38 6.187 31.390 14.049 1.00 5.30 O ATOM 505 OE2 GLU A 38 6.223 29.193 14.105 1.00 4.52 O ATOM 0 H GLU A 38 4.344 27.537 10.838 1.00 60.53 H new ATOM 0 HA GLU A 38 4.477 30.366 10.999 1.00 51.10 H new ATOM 0 HB2 GLU A 38 5.942 28.306 11.969 1.00 41.11 H new ATOM 0 HB3 GLU A 38 6.934 28.710 10.582 1.00 41.11 H new ATOM 0 HG2 GLU A 38 7.911 30.160 12.021 1.00 2.13 H new ATOM 0 HG3 GLU A 38 6.568 31.197 11.586 1.00 2.13 H new ATOM 512 N ILE A 39 4.932 31.148 8.706 1.00 62.21 N ATOM 513 CA ILE A 39 5.233 31.668 7.378 1.00 52.20 C ATOM 514 C ILE A 39 6.380 32.672 7.427 1.00 31.35 C ATOM 515 O ILE A 39 6.329 33.653 8.169 1.00 33.55 O ATOM 516 CB ILE A 39 4.001 32.344 6.746 1.00 25.12 C ATOM 517 CG1 ILE A 39 2.771 31.446 6.887 1.00 30.44 C ATOM 518 CG2 ILE A 39 4.265 32.663 5.282 1.00 5.53 C ATOM 519 CD1 ILE A 39 1.504 32.066 6.341 1.00 62.32 C ATOM 0 H ILE A 39 4.404 31.787 9.300 1.00 62.21 H new ATOM 0 HA ILE A 39 5.525 30.816 6.764 1.00 52.20 H new ATOM 0 HB ILE A 39 3.808 33.279 7.273 1.00 25.12 H new ATOM 0 HG12 ILE A 39 2.957 30.505 6.370 1.00 30.44 H new ATOM 0 HG13 ILE A 39 2.624 31.207 7.940 1.00 30.44 H new ATOM 0 HG21 ILE A 39 3.386 33.140 4.849 1.00 5.53 H new ATOM 0 HG22 ILE A 39 5.118 33.337 5.205 1.00 5.53 H new ATOM 0 HG23 ILE A 39 4.480 31.741 4.742 1.00 5.53 H new ATOM 0 HD11 ILE A 39 0.673 31.373 6.475 1.00 62.32 H new ATOM 0 HD12 ILE A 39 1.293 32.993 6.875 1.00 62.32 H new ATOM 0 HD13 ILE A 39 1.631 32.279 5.280 1.00 62.32 H new ATOM 531 N SER A 40 7.414 32.420 6.631 1.00 52.11 N ATOM 532 CA SER A 40 8.575 33.301 6.585 1.00 64.50 C ATOM 533 C SER A 40 8.614 34.080 5.274 1.00 5.32 C ATOM 534 O SER A 40 8.731 33.498 4.196 1.00 61.31 O ATOM 535 CB SER A 40 9.863 32.490 6.748 1.00 13.10 C ATOM 536 OG SER A 40 9.933 31.447 5.792 1.00 62.23 O ATOM 0 H SER A 40 7.472 31.613 6.009 1.00 52.11 H new ATOM 0 HA SER A 40 8.494 34.012 7.407 1.00 64.50 H new ATOM 0 HB2 SER A 40 10.726 33.147 6.638 1.00 13.10 H new ATOM 0 HB3 SER A 40 9.907 32.070 7.753 1.00 13.10 H new ATOM 0 HG SER A 40 9.599 31.771 4.930 1.00 62.23 H new ATOM 542 N ARG A 41 8.516 35.402 5.376 1.00 21.30 N ATOM 543 CA ARG A 41 8.539 36.262 4.200 1.00 53.45 C ATOM 544 C ARG A 41 9.766 37.170 4.213 1.00 34.32 C ATOM 545 O ARG A 41 9.955 37.960 5.138 1.00 12.43 O ATOM 546 CB ARG A 41 7.266 37.109 4.136 1.00 60.21 C ATOM 547 CG ARG A 41 6.014 36.304 3.825 1.00 5.22 C ATOM 548 CD ARG A 41 4.832 37.210 3.516 1.00 24.24 C ATOM 549 NE ARG A 41 4.691 38.280 4.500 1.00 43.10 N ATOM 550 CZ ARG A 41 3.778 39.241 4.415 1.00 60.14 C ATOM 551 NH1 ARG A 41 2.929 39.265 3.396 1.00 23.33 N ATOM 552 NH2 ARG A 41 3.712 40.180 5.349 1.00 2.34 N ATOM 0 H ARG A 41 8.420 35.900 6.261 1.00 21.30 H new ATOM 0 HA ARG A 41 8.589 35.625 3.317 1.00 53.45 H new ATOM 0 HB2 ARG A 41 7.132 37.620 5.089 1.00 60.21 H new ATOM 0 HB3 ARG A 41 7.390 37.880 3.376 1.00 60.21 H new ATOM 0 HG2 ARG A 41 6.203 35.648 2.975 1.00 5.22 H new ATOM 0 HG3 ARG A 41 5.771 35.664 4.673 1.00 5.22 H new ATOM 0 HD2 ARG A 41 4.957 37.644 2.524 1.00 24.24 H new ATOM 0 HD3 ARG A 41 3.918 36.617 3.491 1.00 24.24 H new ATOM 0 HE ARG A 41 5.329 38.290 5.296 1.00 43.10 H new ATOM 0 HH11 ARG A 41 2.976 38.544 2.676 1.00 23.33 H new ATOM 0 HH12 ARG A 41 2.229 40.004 3.333 1.00 23.33 H new ATOM 0 HH21 ARG A 41 4.363 40.165 6.134 1.00 2.34 H new ATOM 0 HH22 ARG A 41 3.010 40.917 5.282 1.00 2.34 H new ATOM 566 N CYS A 42 10.595 37.049 3.183 1.00 42.41 N ATOM 567 CA CYS A 42 11.805 37.858 3.077 1.00 72.42 C ATOM 568 C CYS A 42 11.461 39.339 2.961 1.00 34.11 C ATOM 569 O CYS A 42 10.320 39.701 2.674 1.00 34.21 O ATOM 570 CB CYS A 42 12.633 37.418 1.868 1.00 35.03 C ATOM 571 SG CYS A 42 14.406 37.726 2.037 1.00 42.44 S ATOM 0 H CYS A 42 10.452 36.399 2.410 1.00 42.41 H new ATOM 0 HA CYS A 42 12.392 37.710 3.984 1.00 72.42 H new ATOM 0 HB2 CYS A 42 12.474 36.353 1.701 1.00 35.03 H new ATOM 0 HB3 CYS A 42 12.268 37.938 0.982 1.00 35.03 H new ATOM 0 HG CYS A 42 14.957 37.747 0.860 1.00 42.44 H new ATOM 577 N SER A 43 12.455 40.192 3.188 1.00 34.41 N ATOM 578 CA SER A 43 12.256 41.634 3.115 1.00 51.42 C ATOM 579 C SER A 43 11.588 42.025 1.800 1.00 71.42 C ATOM 580 O SER A 43 10.649 42.821 1.779 1.00 44.34 O ATOM 581 CB SER A 43 13.594 42.363 3.256 1.00 31.41 C ATOM 582 OG SER A 43 14.193 42.090 4.511 1.00 61.41 O ATOM 0 H SER A 43 13.406 39.909 3.424 1.00 34.41 H new ATOM 0 HA SER A 43 11.602 41.927 3.936 1.00 51.42 H new ATOM 0 HB2 SER A 43 14.266 42.056 2.454 1.00 31.41 H new ATOM 0 HB3 SER A 43 13.440 43.437 3.149 1.00 31.41 H new ATOM 0 HG SER A 43 15.047 42.566 4.576 1.00 61.41 H new ATOM 588 N LYS A 44 12.079 41.457 0.703 1.00 12.41 N ATOM 589 CA LYS A 44 11.531 41.743 -0.617 1.00 52.15 C ATOM 590 C LYS A 44 10.025 41.501 -0.646 1.00 10.34 C ATOM 591 O LYS A 44 9.284 42.219 -1.319 1.00 62.42 O ATOM 592 CB LYS A 44 12.217 40.876 -1.676 1.00 1.25 C ATOM 593 CG LYS A 44 13.726 41.043 -1.713 1.00 43.22 C ATOM 594 CD LYS A 44 14.125 42.367 -2.343 1.00 63.05 C ATOM 595 CE LYS A 44 15.586 42.365 -2.767 1.00 61.32 C ATOM 596 NZ LYS A 44 15.776 41.727 -4.100 1.00 1.15 N ATOM 0 H LYS A 44 12.856 40.796 0.703 1.00 12.41 H new ATOM 0 HA LYS A 44 11.717 42.794 -0.839 1.00 52.15 H new ATOM 0 HB2 LYS A 44 11.980 39.829 -1.486 1.00 1.25 H new ATOM 0 HB3 LYS A 44 11.808 41.122 -2.656 1.00 1.25 H new ATOM 0 HG2 LYS A 44 14.124 40.986 -0.700 1.00 43.22 H new ATOM 0 HG3 LYS A 44 14.170 40.222 -2.276 1.00 43.22 H new ATOM 0 HD2 LYS A 44 13.494 42.564 -3.210 1.00 63.05 H new ATOM 0 HD3 LYS A 44 13.952 43.176 -1.633 1.00 63.05 H new ATOM 0 HE2 LYS A 44 15.956 43.390 -2.799 1.00 61.32 H new ATOM 0 HE3 LYS A 44 16.180 41.834 -2.022 1.00 61.32 H new ATOM 0 HZ1 LYS A 44 16.785 41.745 -4.353 1.00 1.15 H new ATOM 0 HZ2 LYS A 44 15.446 40.741 -4.063 1.00 1.15 H new ATOM 0 HZ3 LYS A 44 15.230 42.248 -4.815 1.00 1.15 H new ATOM 610 N CYS A 45 9.579 40.489 0.090 1.00 43.01 N ATOM 611 CA CYS A 45 8.161 40.154 0.150 1.00 71.44 C ATOM 612 C CYS A 45 7.336 41.356 0.598 1.00 63.21 C ATOM 613 O CYS A 45 6.148 41.455 0.291 1.00 43.42 O ATOM 614 CB CYS A 45 7.933 38.979 1.103 1.00 51.44 C ATOM 615 SG CYS A 45 6.833 37.702 0.450 1.00 71.44 S ATOM 0 H CYS A 45 10.179 39.886 0.653 1.00 43.01 H new ATOM 0 HA CYS A 45 7.838 39.868 -0.851 1.00 71.44 H new ATOM 0 HB2 CYS A 45 8.896 38.527 1.342 1.00 51.44 H new ATOM 0 HB3 CYS A 45 7.518 39.358 2.037 1.00 51.44 H new ATOM 0 HG CYS A 45 7.533 36.665 0.097 1.00 71.44 H new ATOM 621 N ARG A 46 7.974 42.266 1.327 1.00 22.50 N ATOM 622 CA ARG A 46 7.299 43.460 1.820 1.00 32.34 C ATOM 623 C ARG A 46 6.532 44.154 0.698 1.00 24.41 C ATOM 624 O ARG A 46 5.455 44.708 0.917 1.00 4.35 O ATOM 625 CB ARG A 46 8.312 44.427 2.435 1.00 50.43 C ATOM 626 CG ARG A 46 8.871 43.958 3.768 1.00 42.31 C ATOM 627 CD ARG A 46 9.999 44.859 4.247 1.00 13.10 C ATOM 628 NE ARG A 46 10.306 44.648 5.659 1.00 34.02 N ATOM 629 CZ ARG A 46 11.430 45.058 6.236 1.00 33.22 C ATOM 630 NH1 ARG A 46 12.348 45.698 5.526 1.00 64.51 N ATOM 631 NH2 ARG A 46 11.636 44.828 7.527 1.00 44.23 N ATOM 0 H ARG A 46 8.957 42.199 1.589 1.00 22.50 H new ATOM 0 HA ARG A 46 6.588 43.154 2.587 1.00 32.34 H new ATOM 0 HB2 ARG A 46 9.136 44.570 1.736 1.00 50.43 H new ATOM 0 HB3 ARG A 46 7.837 45.399 2.572 1.00 50.43 H new ATOM 0 HG2 ARG A 46 8.075 43.943 4.512 1.00 42.31 H new ATOM 0 HG3 ARG A 46 9.237 42.936 3.671 1.00 42.31 H new ATOM 0 HD2 ARG A 46 10.891 44.671 3.650 1.00 13.10 H new ATOM 0 HD3 ARG A 46 9.723 45.901 4.088 1.00 13.10 H new ATOM 0 HE ARG A 46 9.620 44.159 6.234 1.00 34.02 H new ATOM 0 HH11 ARG A 46 12.192 45.877 4.534 1.00 64.51 H new ATOM 0 HH12 ARG A 46 13.210 46.012 5.972 1.00 64.51 H new ATOM 0 HH21 ARG A 46 10.931 44.336 8.076 1.00 44.23 H new ATOM 0 HH22 ARG A 46 12.499 45.143 7.970 1.00 44.23 H new ATOM 645 N LYS A 47 7.095 44.119 -0.505 1.00 4.20 N ATOM 646 CA LYS A 47 6.466 44.743 -1.663 1.00 2.42 C ATOM 647 C LYS A 47 5.322 43.883 -2.190 1.00 42.21 C ATOM 648 O LYS A 47 4.305 44.402 -2.650 1.00 4.01 O ATOM 649 CB LYS A 47 7.499 44.971 -2.769 1.00 52.50 C ATOM 650 CG LYS A 47 6.991 45.844 -3.904 1.00 63.32 C ATOM 651 CD LYS A 47 8.068 46.080 -4.950 1.00 70.21 C ATOM 652 CE LYS A 47 7.468 46.262 -6.336 1.00 43.10 C ATOM 653 NZ LYS A 47 6.649 47.502 -6.427 1.00 41.31 N ATOM 0 H LYS A 47 7.986 43.665 -0.703 1.00 4.20 H new ATOM 0 HA LYS A 47 6.059 45.705 -1.350 1.00 2.42 H new ATOM 0 HB2 LYS A 47 8.387 45.432 -2.336 1.00 52.50 H new ATOM 0 HB3 LYS A 47 7.806 44.006 -3.173 1.00 52.50 H new ATOM 0 HG2 LYS A 47 6.127 45.370 -4.370 1.00 63.32 H new ATOM 0 HG3 LYS A 47 6.653 46.801 -3.506 1.00 63.32 H new ATOM 0 HD2 LYS A 47 8.647 46.964 -4.684 1.00 70.21 H new ATOM 0 HD3 LYS A 47 8.759 45.237 -4.959 1.00 70.21 H new ATOM 0 HE2 LYS A 47 8.268 46.300 -7.076 1.00 43.10 H new ATOM 0 HE3 LYS A 47 6.849 45.399 -6.580 1.00 43.10 H new ATOM 0 HZ1 LYS A 47 6.272 47.599 -7.391 1.00 41.31 H new ATOM 0 HZ2 LYS A 47 5.861 47.448 -5.751 1.00 41.31 H new ATOM 0 HZ3 LYS A 47 7.242 48.327 -6.203 1.00 41.31 H new ATOM 667 N GLN A 48 5.496 42.567 -2.119 1.00 13.44 N ATOM 668 CA GLN A 48 4.477 41.636 -2.589 1.00 15.55 C ATOM 669 C GLN A 48 3.393 41.438 -1.534 1.00 54.20 C ATOM 670 O GLN A 48 2.440 40.687 -1.742 1.00 63.34 O ATOM 671 CB GLN A 48 5.110 40.291 -2.945 1.00 24.32 C ATOM 672 CG GLN A 48 6.148 40.381 -4.052 1.00 74.14 C ATOM 673 CD GLN A 48 5.541 40.751 -5.391 1.00 51.04 C ATOM 674 OE1 GLN A 48 4.445 40.306 -5.734 1.00 22.41 O ATOM 675 NE2 GLN A 48 6.251 41.571 -6.157 1.00 65.54 N ATOM 0 H GLN A 48 6.332 42.122 -1.741 1.00 13.44 H new ATOM 0 HA GLN A 48 4.017 42.060 -3.482 1.00 15.55 H new ATOM 0 HB2 GLN A 48 5.577 39.871 -2.054 1.00 24.32 H new ATOM 0 HB3 GLN A 48 4.325 39.599 -3.250 1.00 24.32 H new ATOM 0 HG2 GLN A 48 6.900 41.122 -3.781 1.00 74.14 H new ATOM 0 HG3 GLN A 48 6.662 39.424 -4.142 1.00 74.14 H new ATOM 0 HE21 GLN A 48 7.155 41.916 -5.834 1.00 65.54 H new ATOM 0 HE22 GLN A 48 5.893 41.856 -7.069 1.00 65.54 H new ATOM 684 N SER A 49 3.545 42.117 -0.401 1.00 74.13 N ATOM 685 CA SER A 49 2.581 42.012 0.688 1.00 52.01 C ATOM 686 C SER A 49 1.171 42.330 0.198 1.00 2.04 C ATOM 687 O SER A 49 0.188 41.808 0.722 1.00 21.11 O ATOM 688 CB SER A 49 2.963 42.958 1.828 1.00 54.22 C ATOM 689 OG SER A 49 1.989 42.935 2.857 1.00 10.52 O ATOM 0 H SER A 49 4.326 42.745 -0.214 1.00 74.13 H new ATOM 0 HA SER A 49 2.596 40.986 1.056 1.00 52.01 H new ATOM 0 HB2 SER A 49 3.933 42.670 2.234 1.00 54.22 H new ATOM 0 HB3 SER A 49 3.067 43.973 1.444 1.00 54.22 H new ATOM 0 HG SER A 49 2.257 43.546 3.575 1.00 10.52 H new ATOM 695 N ASN A 50 1.082 43.191 -0.810 1.00 40.12 N ATOM 696 CA ASN A 50 -0.207 43.580 -1.371 1.00 43.31 C ATOM 697 C ASN A 50 -1.036 42.352 -1.732 1.00 34.33 C ATOM 698 O ASN A 50 -2.267 42.384 -1.683 1.00 62.22 O ATOM 699 CB ASN A 50 -0.004 44.454 -2.611 1.00 1.25 C ATOM 700 CG ASN A 50 -1.295 44.688 -3.370 1.00 52.44 C ATOM 701 OD1 ASN A 50 -2.371 44.775 -2.777 1.00 65.13 O ATOM 702 ND2 ASN A 50 -1.194 44.792 -4.690 1.00 52.15 N ATOM 0 H ASN A 50 1.886 43.633 -1.255 1.00 40.12 H new ATOM 0 HA ASN A 50 -0.746 44.151 -0.616 1.00 43.31 H new ATOM 0 HB2 ASN A 50 0.417 45.414 -2.311 1.00 1.25 H new ATOM 0 HB3 ASN A 50 0.722 43.980 -3.272 1.00 1.25 H new ATOM 0 HD21 ASN A 50 -2.029 44.950 -5.254 1.00 52.15 H new ATOM 0 HD22 ASN A 50 -0.282 44.714 -5.139 1.00 52.15 H new ATOM 709 N LEU A 51 -0.355 41.270 -2.093 1.00 32.14 N ATOM 710 CA LEU A 51 -1.029 40.029 -2.461 1.00 4.31 C ATOM 711 C LEU A 51 -0.128 38.825 -2.206 1.00 34.30 C ATOM 712 O LEU A 51 0.798 38.556 -2.971 1.00 72.15 O ATOM 713 CB LEU A 51 -1.443 40.068 -3.933 1.00 2.41 C ATOM 714 CG LEU A 51 -2.827 40.650 -4.226 1.00 25.44 C ATOM 715 CD1 LEU A 51 -3.046 40.777 -5.725 1.00 62.32 C ATOM 716 CD2 LEU A 51 -3.911 39.787 -3.597 1.00 72.24 C ATOM 0 H LEU A 51 0.663 41.227 -2.139 1.00 32.14 H new ATOM 0 HA LEU A 51 -1.921 39.930 -1.842 1.00 4.31 H new ATOM 0 HB2 LEU A 51 -0.703 40.649 -4.483 1.00 2.41 H new ATOM 0 HB3 LEU A 51 -1.407 39.052 -4.327 1.00 2.41 H new ATOM 0 HG LEU A 51 -2.883 41.646 -3.787 1.00 25.44 H new ATOM 0 HD11 LEU A 51 -4.036 41.193 -5.914 1.00 62.32 H new ATOM 0 HD12 LEU A 51 -2.288 41.436 -6.149 1.00 62.32 H new ATOM 0 HD13 LEU A 51 -2.971 39.793 -6.188 1.00 62.32 H new ATOM 0 HD21 LEU A 51 -4.889 40.215 -3.815 1.00 72.24 H new ATOM 0 HD22 LEU A 51 -3.857 38.779 -4.007 1.00 72.24 H new ATOM 0 HD23 LEU A 51 -3.764 39.748 -2.518 1.00 72.24 H new ATOM 728 N TYR A 52 -0.408 38.102 -1.127 1.00 61.33 N ATOM 729 CA TYR A 52 0.377 36.925 -0.771 1.00 54.42 C ATOM 730 C TYR A 52 -0.478 35.663 -0.828 1.00 71.11 C ATOM 731 O TYR A 52 -1.671 35.721 -1.124 1.00 10.31 O ATOM 732 CB TYR A 52 0.973 37.088 0.628 1.00 14.41 C ATOM 733 CG TYR A 52 -0.034 36.903 1.741 1.00 73.34 C ATOM 734 CD1 TYR A 52 -1.020 37.853 1.978 1.00 41.13 C ATOM 735 CD2 TYR A 52 0.000 35.778 2.555 1.00 23.32 C ATOM 736 CE1 TYR A 52 -1.942 37.688 2.993 1.00 3.15 C ATOM 737 CE2 TYR A 52 -0.918 35.604 3.572 1.00 32.32 C ATOM 738 CZ TYR A 52 -1.887 36.562 3.788 1.00 70.45 C ATOM 739 OH TYR A 52 -2.803 36.393 4.801 1.00 61.35 O ATOM 0 H TYR A 52 -1.172 38.310 -0.484 1.00 61.33 H new ATOM 0 HA TYR A 52 1.187 36.827 -1.494 1.00 54.42 H new ATOM 0 HB2 TYR A 52 1.780 36.367 0.756 1.00 14.41 H new ATOM 0 HB3 TYR A 52 1.416 38.080 0.712 1.00 14.41 H new ATOM 0 HD1 TYR A 52 -1.066 38.736 1.358 1.00 41.13 H new ATOM 0 HD2 TYR A 52 0.758 35.026 2.390 1.00 23.32 H new ATOM 0 HE1 TYR A 52 -2.702 38.436 3.163 1.00 3.15 H new ATOM 0 HE2 TYR A 52 -0.878 34.723 4.195 1.00 32.32 H new ATOM 0 HH TYR A 52 -2.626 35.548 5.265 1.00 61.35 H new ATOM 749 N GLU A 53 0.142 34.523 -0.542 1.00 25.42 N ATOM 750 CA GLU A 53 -0.561 33.245 -0.561 1.00 1.45 C ATOM 751 C GLU A 53 0.169 32.210 0.290 1.00 63.32 C ATOM 752 O GLU A 53 1.327 31.880 0.027 1.00 13.25 O ATOM 753 CB GLU A 53 -0.700 32.736 -1.996 1.00 73.35 C ATOM 754 CG GLU A 53 -1.328 31.355 -2.094 1.00 40.41 C ATOM 755 CD GLU A 53 -1.265 30.784 -3.497 1.00 62.22 C ATOM 756 OE1 GLU A 53 -0.697 31.454 -4.385 1.00 53.12 O ATOM 757 OE2 GLU A 53 -1.783 29.667 -3.707 1.00 44.25 O ATOM 0 H GLU A 53 1.129 34.458 -0.294 1.00 25.42 H new ATOM 0 HA GLU A 53 -1.555 33.399 -0.141 1.00 1.45 H new ATOM 0 HB2 GLU A 53 -1.304 33.442 -2.566 1.00 73.35 H new ATOM 0 HB3 GLU A 53 0.286 32.712 -2.461 1.00 73.35 H new ATOM 0 HG2 GLU A 53 -0.819 30.679 -1.407 1.00 40.41 H new ATOM 0 HG3 GLU A 53 -2.369 31.410 -1.774 1.00 40.41 H new ATOM 764 N CYS A 54 -0.515 31.701 1.309 1.00 43.34 N ATOM 765 CA CYS A 54 0.068 30.704 2.199 1.00 24.11 C ATOM 766 C CYS A 54 0.438 29.439 1.431 1.00 2.21 C ATOM 767 O CYS A 54 -0.422 28.707 0.941 1.00 42.45 O ATOM 768 CB CYS A 54 -0.908 30.364 3.326 1.00 23.43 C ATOM 769 SG CYS A 54 -0.231 29.247 4.577 1.00 63.12 S ATOM 0 H CYS A 54 -1.474 31.962 1.539 1.00 43.34 H new ATOM 0 HA CYS A 54 0.977 31.124 2.630 1.00 24.11 H new ATOM 0 HB2 CYS A 54 -1.222 31.288 3.811 1.00 23.43 H new ATOM 0 HB3 CYS A 54 -1.801 29.911 2.895 1.00 23.43 H new ATOM 0 HG CYS A 54 0.925 29.690 4.975 1.00 63.12 H new ATOM 775 N PRO A 55 1.749 29.175 1.322 1.00 53.04 N ATOM 776 CA PRO A 55 2.263 27.999 0.613 1.00 13.11 C ATOM 777 C PRO A 55 1.963 26.700 1.353 1.00 74.24 C ATOM 778 O PRO A 55 2.150 25.609 0.812 1.00 14.53 O ATOM 779 CB PRO A 55 3.772 28.248 0.561 1.00 41.32 C ATOM 780 CG PRO A 55 4.049 29.139 1.722 1.00 5.11 C ATOM 781 CD PRO A 55 2.830 30.004 1.882 1.00 75.35 C ATOM 0 HA PRO A 55 1.803 27.881 -0.368 1.00 13.11 H new ATOM 0 HB2 PRO A 55 4.330 27.315 0.636 1.00 41.32 H new ATOM 0 HB3 PRO A 55 4.063 28.719 -0.378 1.00 41.32 H new ATOM 0 HG2 PRO A 55 4.235 28.557 2.625 1.00 5.11 H new ATOM 0 HG3 PRO A 55 4.937 29.746 1.545 1.00 5.11 H new ATOM 0 HD2 PRO A 55 2.647 30.251 2.928 1.00 75.35 H new ATOM 0 HD3 PRO A 55 2.933 30.947 1.345 1.00 75.35 H new ATOM 789 N ASP A 56 1.496 26.823 2.590 1.00 3.14 N ATOM 790 CA ASP A 56 1.169 25.658 3.404 1.00 73.13 C ATOM 791 C ASP A 56 -0.213 25.118 3.048 1.00 61.33 C ATOM 792 O ASP A 56 -0.358 23.952 2.679 1.00 32.52 O ATOM 793 CB ASP A 56 1.223 26.015 4.890 1.00 52.11 C ATOM 794 CG ASP A 56 2.106 25.070 5.681 1.00 43.44 C ATOM 795 OD1 ASP A 56 3.142 25.528 6.209 1.00 73.14 O ATOM 796 OD2 ASP A 56 1.762 23.874 5.772 1.00 31.33 O ATOM 0 H ASP A 56 1.335 27.718 3.052 1.00 3.14 H new ATOM 0 HA ASP A 56 1.907 24.883 3.198 1.00 73.13 H new ATOM 0 HB2 ASP A 56 1.594 27.034 5.003 1.00 52.11 H new ATOM 0 HB3 ASP A 56 0.214 25.996 5.302 1.00 52.11 H new ATOM 801 N CYS A 57 -1.224 25.972 3.161 1.00 4.12 N ATOM 802 CA CYS A 57 -2.594 25.580 2.853 1.00 14.10 C ATOM 803 C CYS A 57 -3.078 26.255 1.574 1.00 73.24 C ATOM 804 O CYS A 57 -4.279 26.411 1.358 1.00 13.31 O ATOM 805 CB CYS A 57 -3.522 25.937 4.015 1.00 55.51 C ATOM 806 SG CYS A 57 -3.500 27.688 4.466 1.00 53.33 S ATOM 0 H CYS A 57 -1.121 26.941 3.464 1.00 4.12 H new ATOM 0 HA CYS A 57 -2.612 24.501 2.702 1.00 14.10 H new ATOM 0 HB2 CYS A 57 -4.541 25.653 3.752 1.00 55.51 H new ATOM 0 HB3 CYS A 57 -3.241 25.345 4.886 1.00 55.51 H new ATOM 0 HG CYS A 57 -2.274 28.120 4.470 1.00 53.33 H new ATOM 812 N GLY A 58 -2.134 26.655 0.728 1.00 65.55 N ATOM 813 CA GLY A 58 -2.483 27.310 -0.519 1.00 72.33 C ATOM 814 C GLY A 58 -3.573 28.348 -0.343 1.00 0.44 C ATOM 815 O GLY A 58 -4.491 28.440 -1.158 1.00 11.33 O ATOM 0 H GLY A 58 -1.133 26.537 0.884 1.00 65.55 H new ATOM 0 HA2 GLY A 58 -1.596 27.786 -0.936 1.00 72.33 H new ATOM 0 HA3 GLY A 58 -2.812 26.561 -1.240 1.00 72.33 H new ATOM 819 N PHE A 59 -3.473 29.132 0.726 1.00 54.32 N ATOM 820 CA PHE A 59 -4.460 30.168 1.009 1.00 50.24 C ATOM 821 C PHE A 59 -4.042 31.500 0.392 1.00 13.11 C ATOM 822 O PHE A 59 -3.175 32.195 0.920 1.00 40.40 O ATOM 823 CB PHE A 59 -4.644 30.328 2.519 1.00 13.01 C ATOM 824 CG PHE A 59 -5.554 31.462 2.895 1.00 13.23 C ATOM 825 CD1 PHE A 59 -6.795 31.602 2.294 1.00 64.43 C ATOM 826 CD2 PHE A 59 -5.169 32.389 3.850 1.00 10.43 C ATOM 827 CE1 PHE A 59 -7.635 32.644 2.638 1.00 64.01 C ATOM 828 CE2 PHE A 59 -6.005 33.433 4.199 1.00 41.42 C ATOM 829 CZ PHE A 59 -7.239 33.562 3.591 1.00 24.40 C ATOM 0 H PHE A 59 -2.719 29.070 1.410 1.00 54.32 H new ATOM 0 HA PHE A 59 -5.408 29.863 0.565 1.00 50.24 H new ATOM 0 HB2 PHE A 59 -5.044 29.400 2.928 1.00 13.01 H new ATOM 0 HB3 PHE A 59 -3.669 30.486 2.981 1.00 13.01 H new ATOM 0 HD1 PHE A 59 -7.110 30.888 1.547 1.00 64.43 H new ATOM 0 HD2 PHE A 59 -4.205 32.295 4.327 1.00 10.43 H new ATOM 0 HE1 PHE A 59 -8.600 32.740 2.162 1.00 64.01 H new ATOM 0 HE2 PHE A 59 -5.694 34.148 4.947 1.00 41.42 H new ATOM 0 HZ PHE A 59 -7.892 34.379 3.860 1.00 24.40 H new ATOM 839 N MET A 60 -4.666 31.848 -0.729 1.00 22.22 N ATOM 840 CA MET A 60 -4.360 33.096 -1.417 1.00 44.34 C ATOM 841 C MET A 60 -5.046 34.276 -0.735 1.00 65.24 C ATOM 842 O MET A 60 -6.267 34.297 -0.591 1.00 51.10 O ATOM 843 CB MET A 60 -4.794 33.016 -2.882 1.00 74.20 C ATOM 844 CG MET A 60 -4.169 31.855 -3.639 1.00 33.04 C ATOM 845 SD MET A 60 -5.240 31.218 -4.941 1.00 75.34 S ATOM 846 CE MET A 60 -5.727 32.738 -5.754 1.00 4.11 C ATOM 0 H MET A 60 -5.386 31.283 -1.180 1.00 22.22 H new ATOM 0 HA MET A 60 -3.282 33.250 -1.373 1.00 44.34 H new ATOM 0 HB2 MET A 60 -5.879 32.926 -2.926 1.00 74.20 H new ATOM 0 HB3 MET A 60 -4.531 33.948 -3.382 1.00 74.20 H new ATOM 0 HG2 MET A 60 -3.224 32.178 -4.077 1.00 33.04 H new ATOM 0 HG3 MET A 60 -3.938 31.052 -2.939 1.00 33.04 H new ATOM 0 HE1 MET A 60 -6.132 32.510 -6.740 1.00 4.11 H new ATOM 0 HE2 MET A 60 -6.487 33.243 -5.157 1.00 4.11 H new ATOM 0 HE3 MET A 60 -4.859 33.388 -5.861 1.00 4.11 H new ATOM 856 N GLY A 61 -4.251 35.256 -0.317 1.00 44.10 N ATOM 857 CA GLY A 61 -4.800 36.425 0.345 1.00 24.12 C ATOM 858 C GLY A 61 -4.186 37.717 -0.156 1.00 3.12 C ATOM 859 O GLY A 61 -3.324 37.720 -1.035 1.00 72.03 O ATOM 0 H GLY A 61 -3.237 35.261 -0.425 1.00 44.10 H new ATOM 0 HA2 GLY A 61 -5.878 36.454 0.189 1.00 24.12 H new ATOM 0 HA3 GLY A 61 -4.636 36.341 1.419 1.00 24.12 H new ATOM 863 N PRO A 62 -4.634 38.848 0.410 1.00 63.14 N ATOM 864 CA PRO A 62 -4.137 40.174 0.030 1.00 60.34 C ATOM 865 C PRO A 62 -2.698 40.404 0.478 1.00 62.10 C ATOM 866 O PRO A 62 -2.451 40.863 1.593 1.00 41.30 O ATOM 867 CB PRO A 62 -5.084 41.130 0.759 1.00 22.23 C ATOM 868 CG PRO A 62 -5.587 40.349 1.924 1.00 71.01 C ATOM 869 CD PRO A 62 -5.659 38.919 1.464 1.00 53.21 C ATOM 0 HA PRO A 62 -4.122 40.309 -1.051 1.00 60.34 H new ATOM 0 HB2 PRO A 62 -4.565 42.032 1.082 1.00 22.23 H new ATOM 0 HB3 PRO A 62 -5.902 41.447 0.112 1.00 22.23 H new ATOM 0 HG2 PRO A 62 -4.919 40.451 2.779 1.00 71.01 H new ATOM 0 HG3 PRO A 62 -6.567 40.707 2.240 1.00 71.01 H new ATOM 0 HD2 PRO A 62 -5.448 38.224 2.277 1.00 53.21 H new ATOM 0 HD3 PRO A 62 -6.648 38.670 1.080 1.00 53.21 H new