USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=17 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 159:sc= 0.594 USER MOD Set 1.2: A 35 CYS SG : rot -99:sc= 0.798 USER MOD Set 1.3: A 54 CYS SG : rot 50:sc= 0.87 USER MOD Set 1.4: A 57 CYS SG : rot -46:sc= 0.796 USER MOD Set 2.1: A 15 CYS SG : rot -170:sc= 0.394 USER MOD Set 2.2: A 45 CYS SG : rot 108:sc= 0.0112 USER MOD Set 3.1: A 13 HIS : no HD1:sc= -0.213 X(o=-0.78,f=-0.86) USER MOD Set 3.2: A 40 SER OG : rot -160:sc= -0.568 USER MOD Single : A 14 GLN : amide:sc= -0.0129 K(o=-0.013,f=-1.4!) USER MOD Single : A 17 SER OG : rot -170:sc= 0 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0878 X(o=-0.088,f=-0.088) 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+ -119:sc= -0.328 (180deg=-1.92!) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.0396 F(o=-0.7,f=-0.04) USER MOD Single : A 42 CYS SG : rot -150:sc= -1.51 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0113 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.204 X(o=-0.2,f=-0.2) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) 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 10.059 26.658 6.635 1.00 74.14 N ATOM 163 CA HIS A 13 9.329 27.893 6.371 1.00 72.13 C ATOM 164 C HIS A 13 9.750 28.498 5.035 1.00 1.10 C ATOM 165 O HIS A 13 10.812 29.111 4.929 1.00 11.20 O ATOM 166 CB HIS A 13 9.564 28.900 7.497 1.00 60.20 C ATOM 167 CG HIS A 13 9.425 28.310 8.867 1.00 74.14 C ATOM 168 ND1 HIS A 13 10.088 28.804 9.970 1.00 51.01 N ATOM 169 CD2 HIS A 13 8.691 27.262 9.309 1.00 60.24 C ATOM 170 CE1 HIS A 13 9.770 28.084 11.031 1.00 53.30 C ATOM 171 NE2 HIS A 13 8.923 27.142 10.657 1.00 50.22 N ATOM 0 HA HIS A 13 8.266 27.655 6.323 1.00 72.13 H new ATOM 0 HB2 HIS A 13 10.563 29.323 7.392 1.00 60.20 H new ATOM 0 HB3 HIS A 13 8.857 29.723 7.391 1.00 60.20 H new ATOM 0 HD2 HIS A 13 8.043 26.637 8.712 1.00 60.24 H new ATOM 0 HE1 HIS A 13 10.140 28.239 12.034 1.00 53.30 H new ATOM 0 HE2 HIS A 13 8.509 26.440 11.270 1.00 50.22 H new ATOM 179 N GLN A 14 8.911 28.320 4.019 1.00 3.55 N ATOM 180 CA GLN A 14 9.199 28.848 2.691 1.00 55.11 C ATOM 181 C GLN A 14 8.417 30.132 2.434 1.00 14.13 C ATOM 182 O GLN A 14 7.384 30.377 3.059 1.00 75.42 O ATOM 183 CB GLN A 14 8.859 27.808 1.622 1.00 42.13 C ATOM 184 CG GLN A 14 10.036 26.927 1.235 1.00 31.32 C ATOM 185 CD GLN A 14 9.621 25.734 0.396 1.00 1.30 C ATOM 186 OE1 GLN A 14 8.462 25.320 0.415 1.00 15.41 O ATOM 187 NE2 GLN A 14 10.569 25.175 -0.347 1.00 73.32 N ATOM 0 H GLN A 14 8.028 27.815 4.090 1.00 3.55 H new ATOM 0 HA GLN A 14 10.264 29.077 2.641 1.00 55.11 H new ATOM 0 HB2 GLN A 14 8.048 27.177 1.985 1.00 42.13 H new ATOM 0 HB3 GLN A 14 8.491 28.320 0.733 1.00 42.13 H new ATOM 0 HG2 GLN A 14 10.763 27.521 0.681 1.00 31.32 H new ATOM 0 HG3 GLN A 14 10.534 26.575 2.138 1.00 31.32 H new ATOM 0 HE21 GLN A 14 11.517 25.551 -0.332 1.00 73.32 H new ATOM 0 HE22 GLN A 14 10.349 24.369 -0.933 1.00 73.32 H new ATOM 196 N CYS A 15 8.916 30.949 1.513 1.00 33.41 N ATOM 197 CA CYS A 15 8.264 32.209 1.175 1.00 41.12 C ATOM 198 C CYS A 15 6.878 31.964 0.587 1.00 44.03 C ATOM 199 O CYS A 15 6.660 30.986 -0.129 1.00 11.23 O ATOM 200 CB CYS A 15 9.120 32.999 0.184 1.00 53.44 C ATOM 201 SG CYS A 15 8.632 34.731 0.005 1.00 42.41 S ATOM 0 H CYS A 15 9.770 30.761 0.987 1.00 33.41 H new ATOM 0 HA CYS A 15 8.152 32.789 2.091 1.00 41.12 H new ATOM 0 HB2 CYS A 15 10.161 32.957 0.505 1.00 53.44 H new ATOM 0 HB3 CYS A 15 9.068 32.515 -0.791 1.00 53.44 H new ATOM 0 HG CYS A 15 9.269 35.260 -0.997 1.00 42.41 H new ATOM 207 N VAL A 16 5.944 32.858 0.894 1.00 0.14 N ATOM 208 CA VAL A 16 4.579 32.739 0.397 1.00 73.00 C ATOM 209 C VAL A 16 4.501 33.090 -1.085 1.00 30.44 C ATOM 210 O VAL A 16 3.638 32.591 -1.807 1.00 32.33 O ATOM 211 CB VAL A 16 3.615 33.650 1.180 1.00 34.11 C ATOM 212 CG1 VAL A 16 3.661 33.325 2.665 1.00 13.13 C ATOM 213 CG2 VAL A 16 3.949 35.114 0.935 1.00 33.25 C ATOM 0 H VAL A 16 6.108 33.673 1.485 1.00 0.14 H new ATOM 0 HA VAL A 16 4.281 31.700 0.538 1.00 73.00 H new ATOM 0 HB VAL A 16 2.601 33.468 0.824 1.00 34.11 H new ATOM 0 HG11 VAL A 16 2.974 33.979 3.202 1.00 13.13 H new ATOM 0 HG12 VAL A 16 3.369 32.286 2.819 1.00 13.13 H new ATOM 0 HG13 VAL A 16 4.673 33.477 3.040 1.00 13.13 H new ATOM 0 HG21 VAL A 16 3.258 35.744 1.496 1.00 33.25 H new ATOM 0 HG22 VAL A 16 4.969 35.314 1.262 1.00 33.25 H new ATOM 0 HG23 VAL A 16 3.859 35.335 -0.129 1.00 33.25 H new ATOM 223 N SER A 17 5.409 33.951 -1.532 1.00 24.22 N ATOM 224 CA SER A 17 5.442 34.371 -2.928 1.00 1.33 C ATOM 225 C SER A 17 6.084 33.299 -3.803 1.00 5.50 C ATOM 226 O SER A 17 5.448 32.758 -4.708 1.00 21.22 O ATOM 227 CB SER A 17 6.209 35.688 -3.068 1.00 21.41 C ATOM 228 OG SER A 17 6.313 36.075 -4.427 1.00 62.11 O ATOM 0 H SER A 17 6.132 34.372 -0.948 1.00 24.22 H new ATOM 0 HA SER A 17 4.415 34.520 -3.262 1.00 1.33 H new ATOM 0 HB2 SER A 17 5.702 36.470 -2.502 1.00 21.41 H new ATOM 0 HB3 SER A 17 7.206 35.579 -2.640 1.00 21.41 H new ATOM 0 HG SER A 17 6.936 36.827 -4.506 1.00 62.11 H new ATOM 234 N CYS A 18 7.349 32.999 -3.527 1.00 34.10 N ATOM 235 CA CYS A 18 8.079 31.992 -4.289 1.00 41.32 C ATOM 236 C CYS A 18 8.314 30.740 -3.451 1.00 11.02 C ATOM 237 O CYS A 18 7.649 29.722 -3.638 1.00 23.24 O ATOM 238 CB CYS A 18 9.417 32.558 -4.769 1.00 75.54 C ATOM 239 SG CYS A 18 10.441 31.368 -5.667 1.00 10.31 S ATOM 0 H CYS A 18 7.890 33.438 -2.782 1.00 34.10 H new ATOM 0 HA CYS A 18 7.476 31.719 -5.155 1.00 41.32 H new ATOM 0 HB2 CYS A 18 9.226 33.416 -5.413 1.00 75.54 H new ATOM 0 HB3 CYS A 18 9.975 32.924 -3.907 1.00 75.54 H new ATOM 0 HG CYS A 18 11.550 31.939 -6.034 1.00 10.31 H new ATOM 245 N GLY A 19 9.266 30.823 -2.526 1.00 61.23 N ATOM 246 CA GLY A 19 9.573 29.689 -1.674 1.00 63.03 C ATOM 247 C GLY A 19 11.010 29.699 -1.192 1.00 64.42 C ATOM 248 O GLY A 19 11.651 28.650 -1.109 1.00 41.22 O ATOM 0 H GLY A 19 9.830 31.655 -2.352 1.00 61.23 H new ATOM 0 HA2 GLY A 19 8.904 29.693 -0.813 1.00 63.03 H new ATOM 0 HA3 GLY A 19 9.383 28.765 -2.221 1.00 63.03 H new ATOM 252 N ILE A 20 11.519 30.885 -0.875 1.00 74.34 N ATOM 253 CA ILE A 20 12.889 31.026 -0.400 1.00 22.40 C ATOM 254 C ILE A 20 13.140 30.148 0.822 1.00 43.33 C ATOM 255 O ILE A 20 12.263 29.979 1.667 1.00 21.53 O ATOM 256 CB ILE A 20 13.214 32.488 -0.043 1.00 53.20 C ATOM 257 CG1 ILE A 20 13.038 33.386 -1.269 1.00 43.33 C ATOM 258 CG2 ILE A 20 14.629 32.599 0.503 1.00 65.41 C ATOM 259 CD1 ILE A 20 11.764 34.201 -1.244 1.00 70.14 C ATOM 0 H ILE A 20 11.002 31.762 -0.939 1.00 74.34 H new ATOM 0 HA ILE A 20 13.540 30.707 -1.214 1.00 22.40 H new ATOM 0 HB ILE A 20 12.521 32.820 0.730 1.00 53.20 H new ATOM 0 HG12 ILE A 20 13.890 34.062 -1.340 1.00 43.33 H new ATOM 0 HG13 ILE A 20 13.046 32.767 -2.166 1.00 43.33 H new ATOM 0 HG21 ILE A 20 14.843 33.639 0.750 1.00 65.41 H new ATOM 0 HG22 ILE A 20 14.722 31.986 1.399 1.00 65.41 H new ATOM 0 HG23 ILE A 20 15.337 32.252 -0.249 1.00 65.41 H new ATOM 0 HD11 ILE A 20 11.706 34.814 -2.144 1.00 70.14 H new ATOM 0 HD12 ILE A 20 10.905 33.532 -1.205 1.00 70.14 H new ATOM 0 HD13 ILE A 20 11.762 34.846 -0.365 1.00 70.14 H new ATOM 271 N ASN A 21 14.345 29.594 0.908 1.00 3.20 N ATOM 272 CA ASN A 21 14.713 28.735 2.028 1.00 61.15 C ATOM 273 C ASN A 21 14.996 29.562 3.278 1.00 64.11 C ATOM 274 O ASN A 21 16.136 29.640 3.737 1.00 3.51 O ATOM 275 CB ASN A 21 15.940 27.894 1.670 1.00 20.51 C ATOM 276 CG ASN A 21 16.292 26.894 2.755 1.00 0.43 C ATOM 277 OD1 ASN A 21 15.468 26.066 3.143 1.00 71.13 O ATOM 278 ND2 ASN A 21 17.522 26.969 3.251 1.00 35.34 N ATOM 0 H ASN A 21 15.083 29.724 0.216 1.00 3.20 H new ATOM 0 HA ASN A 21 13.874 28.071 2.236 1.00 61.15 H new ATOM 0 HB2 ASN A 21 15.753 27.363 0.737 1.00 20.51 H new ATOM 0 HB3 ASN A 21 16.791 28.553 1.497 1.00 20.51 H new ATOM 0 HD21 ASN A 21 17.817 26.324 3.984 1.00 35.34 H new ATOM 0 HD22 ASN A 21 18.172 27.672 2.899 1.00 35.34 H new ATOM 285 N ILE A 22 13.952 30.176 3.824 1.00 60.14 N ATOM 286 CA ILE A 22 14.088 30.995 5.021 1.00 3.15 C ATOM 287 C ILE A 22 13.573 30.258 6.253 1.00 54.40 C ATOM 288 O ILE A 22 12.991 30.864 7.153 1.00 60.23 O ATOM 289 CB ILE A 22 13.331 32.329 4.880 1.00 22.25 C ATOM 290 CG1 ILE A 22 11.882 32.076 4.458 1.00 25.23 C ATOM 291 CG2 ILE A 22 14.031 33.232 3.876 1.00 64.31 C ATOM 292 CD1 ILE A 22 11.036 33.329 4.421 1.00 2.03 C ATOM 0 H ILE A 22 13.002 30.122 3.456 1.00 60.14 H new ATOM 0 HA ILE A 22 15.151 31.202 5.143 1.00 3.15 H new ATOM 0 HB ILE A 22 13.326 32.831 5.848 1.00 22.25 H new ATOM 0 HG12 ILE A 22 11.875 31.613 3.471 1.00 25.23 H new ATOM 0 HG13 ILE A 22 11.431 31.363 5.148 1.00 25.23 H new ATOM 0 HG21 ILE A 22 13.484 34.171 3.788 1.00 64.31 H new ATOM 0 HG22 ILE A 22 15.047 33.435 4.215 1.00 64.31 H new ATOM 0 HG23 ILE A 22 14.065 32.739 2.905 1.00 64.31 H new ATOM 0 HD11 ILE A 22 10.022 33.074 4.114 1.00 2.03 H new ATOM 0 HD12 ILE A 22 11.012 33.781 5.412 1.00 2.03 H new ATOM 0 HD13 ILE A 22 11.464 34.036 3.710 1.00 2.03 H new ATOM 304 N ALA A 23 13.792 28.948 6.287 1.00 75.04 N ATOM 305 CA ALA A 23 13.353 28.129 7.409 1.00 35.35 C ATOM 306 C ALA A 23 14.202 28.394 8.648 1.00 63.44 C ATOM 307 O ALA A 23 15.398 28.105 8.665 1.00 21.12 O ATOM 308 CB ALA A 23 13.402 26.654 7.038 1.00 5.12 C ATOM 0 H ALA A 23 14.271 28.431 5.550 1.00 75.04 H new ATOM 0 HA ALA A 23 12.323 28.399 7.642 1.00 35.35 H new ATOM 0 HB1 ALA A 23 13.071 26.054 7.886 1.00 5.12 H new ATOM 0 HB2 ALA A 23 12.747 26.471 6.187 1.00 5.12 H new ATOM 0 HB3 ALA A 23 14.423 26.379 6.775 1.00 5.12 H new ATOM 314 N GLY A 24 13.576 28.946 9.683 1.00 63.14 N ATOM 315 CA GLY A 24 14.291 29.241 10.910 1.00 2.25 C ATOM 316 C GLY A 24 15.316 30.344 10.734 1.00 50.12 C ATOM 317 O GLY A 24 16.222 30.495 11.553 1.00 42.24 O ATOM 0 H GLY A 24 12.587 29.194 9.693 1.00 63.14 H new ATOM 0 HA2 GLY A 24 13.578 29.532 11.681 1.00 2.25 H new ATOM 0 HA3 GLY A 24 14.790 28.338 11.262 1.00 2.25 H new ATOM 321 N MET A 25 15.174 31.116 9.661 1.00 35.22 N ATOM 322 CA MET A 25 16.095 32.210 9.380 1.00 42.32 C ATOM 323 C MET A 25 15.390 33.558 9.496 1.00 44.10 C ATOM 324 O MET A 25 14.218 33.626 9.865 1.00 40.21 O ATOM 325 CB MET A 25 16.695 32.054 7.981 1.00 75.11 C ATOM 326 CG MET A 25 17.453 30.751 7.787 1.00 74.32 C ATOM 327 SD MET A 25 18.402 30.721 6.254 1.00 2.23 S ATOM 328 CE MET A 25 19.981 30.118 6.846 1.00 5.22 C ATOM 0 H MET A 25 14.430 31.004 8.972 1.00 35.22 H new ATOM 0 HA MET A 25 16.897 32.175 10.117 1.00 42.32 H new ATOM 0 HB2 MET A 25 15.895 32.113 7.243 1.00 75.11 H new ATOM 0 HB3 MET A 25 17.369 32.889 7.788 1.00 75.11 H new ATOM 0 HG2 MET A 25 18.127 30.598 8.630 1.00 74.32 H new ATOM 0 HG3 MET A 25 16.747 29.921 7.789 1.00 74.32 H new ATOM 0 HE1 MET A 25 20.678 30.045 6.012 1.00 5.22 H new ATOM 0 HE2 MET A 25 20.378 30.808 7.591 1.00 5.22 H new ATOM 0 HE3 MET A 25 19.849 29.134 7.296 1.00 5.22 H new ATOM 338 N SER A 26 16.113 34.628 9.179 1.00 33.02 N ATOM 339 CA SER A 26 15.557 35.974 9.252 1.00 3.32 C ATOM 340 C SER A 26 14.449 36.161 8.220 1.00 1.44 C ATOM 341 O SER A 26 14.679 36.039 7.018 1.00 52.03 O ATOM 342 CB SER A 26 16.657 37.015 9.031 1.00 14.00 C ATOM 343 OG SER A 26 16.257 38.288 9.508 1.00 2.04 O ATOM 0 H SER A 26 17.084 34.589 8.869 1.00 33.02 H new ATOM 0 HA SER A 26 15.131 36.111 10.246 1.00 3.32 H new ATOM 0 HB2 SER A 26 17.567 36.701 9.542 1.00 14.00 H new ATOM 0 HB3 SER A 26 16.894 37.079 7.969 1.00 14.00 H new ATOM 0 HG SER A 26 16.977 38.935 9.357 1.00 2.04 H new ATOM 349 N ALA A 27 13.246 36.459 8.701 1.00 62.12 N ATOM 350 CA ALA A 27 12.102 36.665 7.822 1.00 41.15 C ATOM 351 C ALA A 27 10.863 37.061 8.617 1.00 73.21 C ATOM 352 O ALA A 27 10.700 36.662 9.770 1.00 43.51 O ATOM 353 CB ALA A 27 11.830 35.410 7.006 1.00 32.44 C ATOM 0 H ALA A 27 13.039 36.563 9.694 1.00 62.12 H new ATOM 0 HA ALA A 27 12.341 37.482 7.141 1.00 41.15 H new ATOM 0 HB1 ALA A 27 10.973 35.579 6.354 1.00 32.44 H new ATOM 0 HB2 ALA A 27 12.705 35.173 6.401 1.00 32.44 H new ATOM 0 HB3 ALA A 27 11.617 34.578 7.678 1.00 32.44 H new ATOM 359 N ALA A 28 9.992 37.847 7.994 1.00 55.53 N ATOM 360 CA ALA A 28 8.766 38.296 8.643 1.00 22.25 C ATOM 361 C ALA A 28 7.925 37.111 9.107 1.00 43.13 C ATOM 362 O ALA A 28 7.447 36.319 8.294 1.00 42.35 O ATOM 363 CB ALA A 28 7.962 39.180 7.701 1.00 23.15 C ATOM 0 H ALA A 28 10.112 38.187 7.040 1.00 55.53 H new ATOM 0 HA ALA A 28 9.042 38.879 9.522 1.00 22.25 H new ATOM 0 HB1 ALA A 28 7.050 39.507 8.199 1.00 23.15 H new ATOM 0 HB2 ALA A 28 8.556 40.051 7.423 1.00 23.15 H new ATOM 0 HB3 ALA A 28 7.703 38.616 6.805 1.00 23.15 H new ATOM 369 N THR A 29 7.748 36.994 10.419 1.00 23.11 N ATOM 370 CA THR A 29 6.967 35.905 10.991 1.00 72.43 C ATOM 371 C THR A 29 5.692 36.426 11.644 1.00 2.41 C ATOM 372 O THR A 29 5.745 37.186 12.612 1.00 53.14 O ATOM 373 CB THR A 29 7.780 35.117 12.035 1.00 3.32 C ATOM 374 OG1 THR A 29 9.170 35.441 11.919 1.00 3.32 O ATOM 375 CG2 THR A 29 7.587 33.619 11.855 1.00 52.32 C ATOM 0 H THR A 29 8.135 37.641 11.106 1.00 23.11 H new ATOM 0 HA THR A 29 6.705 35.239 10.169 1.00 72.43 H new ATOM 0 HB THR A 29 7.423 35.396 13.026 1.00 3.32 H new ATOM 0 HG1 THR A 29 9.680 34.937 12.587 1.00 3.32 H new ATOM 0 HG21 THR A 29 8.171 33.084 12.604 1.00 52.32 H new ATOM 0 HG22 THR A 29 6.532 33.371 11.973 1.00 52.32 H new ATOM 0 HG23 THR A 29 7.919 33.326 10.859 1.00 52.32 H new ATOM 383 N PHE A 30 4.547 36.014 11.110 1.00 24.42 N ATOM 384 CA PHE A 30 3.258 36.440 11.642 1.00 42.11 C ATOM 385 C PHE A 30 2.285 35.267 11.714 1.00 52.20 C ATOM 386 O PHE A 30 2.544 34.196 11.166 1.00 73.51 O ATOM 387 CB PHE A 30 2.668 37.554 10.775 1.00 44.41 C ATOM 388 CG PHE A 30 2.701 37.250 9.304 1.00 11.53 C ATOM 389 CD1 PHE A 30 3.850 37.472 8.563 1.00 62.12 C ATOM 390 CD2 PHE A 30 1.582 36.744 8.663 1.00 32.23 C ATOM 391 CE1 PHE A 30 3.884 37.193 7.209 1.00 35.04 C ATOM 392 CE2 PHE A 30 1.609 36.463 7.310 1.00 24.44 C ATOM 393 CZ PHE A 30 2.761 36.689 6.582 1.00 22.43 C ATOM 0 H PHE A 30 4.486 35.385 10.309 1.00 24.42 H new ATOM 0 HA PHE A 30 3.417 36.820 12.651 1.00 42.11 H new ATOM 0 HB2 PHE A 30 1.636 37.732 11.078 1.00 44.41 H new ATOM 0 HB3 PHE A 30 3.218 38.477 10.960 1.00 44.41 H new ATOM 0 HD1 PHE A 30 4.730 37.868 9.048 1.00 62.12 H new ATOM 0 HD2 PHE A 30 0.678 36.567 9.227 1.00 32.23 H new ATOM 0 HE1 PHE A 30 4.787 37.369 6.643 1.00 35.04 H new ATOM 0 HE2 PHE A 30 0.730 36.067 6.822 1.00 24.44 H new ATOM 0 HZ PHE A 30 2.784 36.472 5.524 1.00 22.43 H new ATOM 403 N LYS A 31 1.163 35.478 12.395 1.00 64.12 N ATOM 404 CA LYS A 31 0.149 34.440 12.540 1.00 42.43 C ATOM 405 C LYS A 31 -1.095 34.778 11.725 1.00 13.51 C ATOM 406 O LYS A 31 -1.699 35.836 11.907 1.00 51.51 O ATOM 407 CB LYS A 31 -0.225 34.266 14.013 1.00 4.14 C ATOM 408 CG LYS A 31 -1.361 33.284 14.241 1.00 51.34 C ATOM 409 CD LYS A 31 -1.801 33.267 15.695 1.00 40.41 C ATOM 410 CE LYS A 31 -0.772 32.581 16.580 1.00 34.33 C ATOM 411 NZ LYS A 31 0.275 33.528 17.051 1.00 3.51 N ATOM 0 H LYS A 31 0.933 36.359 12.855 1.00 64.12 H new ATOM 0 HA LYS A 31 0.565 33.505 12.165 1.00 42.43 H new ATOM 0 HB2 LYS A 31 0.652 33.928 14.564 1.00 4.14 H new ATOM 0 HB3 LYS A 31 -0.506 35.235 14.425 1.00 4.14 H new ATOM 0 HG2 LYS A 31 -2.207 33.551 13.607 1.00 51.34 H new ATOM 0 HG3 LYS A 31 -1.044 32.284 13.944 1.00 51.34 H new ATOM 0 HD2 LYS A 31 -1.957 34.289 16.041 1.00 40.41 H new ATOM 0 HD3 LYS A 31 -2.758 32.752 15.781 1.00 40.41 H new ATOM 0 HE2 LYS A 31 -1.272 32.136 17.440 1.00 34.33 H new ATOM 0 HE3 LYS A 31 -0.303 31.767 16.027 1.00 34.33 H new ATOM 0 HZ1 LYS A 31 1.206 33.216 16.707 1.00 3.51 H new ATOM 0 HZ2 LYS A 31 0.072 34.480 16.685 1.00 3.51 H new ATOM 0 HZ3 LYS A 31 0.280 33.551 18.091 1.00 3.51 H new ATOM 425 N CYS A 32 -1.474 33.874 10.829 1.00 21.11 N ATOM 426 CA CYS A 32 -2.648 34.077 9.987 1.00 24.51 C ATOM 427 C CYS A 32 -3.921 34.104 10.827 1.00 43.54 C ATOM 428 O CYS A 32 -4.212 33.181 11.587 1.00 15.42 O ATOM 429 CB CYS A 32 -2.741 32.972 8.933 1.00 55.40 C ATOM 430 SG CYS A 32 -3.900 33.329 7.592 1.00 54.14 S ATOM 0 H CYS A 32 -0.986 32.993 10.667 1.00 21.11 H new ATOM 0 HA CYS A 32 -2.545 35.040 9.486 1.00 24.51 H new ATOM 0 HB2 CYS A 32 -1.751 32.805 8.509 1.00 55.40 H new ATOM 0 HB3 CYS A 32 -3.040 32.044 9.420 1.00 55.40 H new ATOM 0 HG CYS A 32 -3.607 32.597 6.559 1.00 54.14 H new ATOM 436 N PRO A 33 -4.697 35.189 10.688 1.00 13.32 N ATOM 437 CA PRO A 33 -5.951 35.365 11.427 1.00 73.52 C ATOM 438 C PRO A 33 -7.040 34.405 10.957 1.00 5.03 C ATOM 439 O PRO A 33 -8.121 34.345 11.542 1.00 74.43 O ATOM 440 CB PRO A 33 -6.345 36.811 11.119 1.00 51.40 C ATOM 441 CG PRO A 33 -5.695 37.111 9.813 1.00 42.24 C ATOM 442 CD PRO A 33 -4.411 36.328 9.800 1.00 52.24 C ATOM 0 HA PRO A 33 -5.829 35.159 12.491 1.00 73.52 H new ATOM 0 HB2 PRO A 33 -7.428 36.922 11.057 1.00 51.40 H new ATOM 0 HB3 PRO A 33 -5.999 37.490 11.898 1.00 51.40 H new ATOM 0 HG2 PRO A 33 -6.337 36.821 8.982 1.00 42.24 H new ATOM 0 HG3 PRO A 33 -5.502 38.179 9.709 1.00 42.24 H new ATOM 0 HD2 PRO A 33 -4.152 35.998 8.794 1.00 52.24 H new ATOM 0 HD3 PRO A 33 -3.574 36.923 10.166 1.00 52.24 H new ATOM 450 N ASP A 34 -6.746 33.657 9.900 1.00 62.42 N ATOM 451 CA ASP A 34 -7.699 32.698 9.353 1.00 51.22 C ATOM 452 C ASP A 34 -7.515 31.324 9.990 1.00 43.42 C ATOM 453 O ASP A 34 -8.470 30.727 10.487 1.00 22.41 O ATOM 454 CB ASP A 34 -7.538 32.596 7.835 1.00 15.22 C ATOM 455 CG ASP A 34 -8.811 32.143 7.147 1.00 14.44 C ATOM 456 OD1 ASP A 34 -9.860 32.790 7.353 1.00 1.33 O ATOM 457 OD2 ASP A 34 -8.759 31.143 6.403 1.00 60.35 O ATOM 0 H ASP A 34 -5.855 33.696 9.404 1.00 62.42 H new ATOM 0 HA ASP A 34 -8.704 33.052 9.581 1.00 51.22 H new ATOM 0 HB2 ASP A 34 -7.240 33.566 7.438 1.00 15.22 H new ATOM 0 HB3 ASP A 34 -6.735 31.896 7.604 1.00 15.22 H new ATOM 462 N CYS A 35 -6.282 30.830 9.970 1.00 72.41 N ATOM 463 CA CYS A 35 -5.973 29.525 10.544 1.00 62.20 C ATOM 464 C CYS A 35 -5.054 29.667 11.753 1.00 61.21 C ATOM 465 O CYS A 35 -5.266 29.031 12.785 1.00 64.04 O ATOM 466 CB CYS A 35 -5.319 28.625 9.494 1.00 33.33 C ATOM 467 SG CYS A 35 -3.990 29.421 8.563 1.00 3.43 S ATOM 0 H CYS A 35 -5.481 31.313 9.563 1.00 72.41 H new ATOM 0 HA CYS A 35 -6.907 29.069 10.872 1.00 62.20 H new ATOM 0 HB2 CYS A 35 -4.921 27.739 9.988 1.00 33.33 H new ATOM 0 HB3 CYS A 35 -6.084 28.285 8.796 1.00 33.33 H new ATOM 0 HG CYS A 35 -4.446 29.822 7.413 1.00 3.43 H new ATOM 473 N GLY A 36 -4.031 30.505 11.617 1.00 24.10 N ATOM 474 CA GLY A 36 -3.093 30.714 12.705 1.00 32.10 C ATOM 475 C GLY A 36 -1.773 30.004 12.477 1.00 12.53 C ATOM 476 O GLY A 36 -1.041 29.723 13.426 1.00 53.41 O ATOM 0 H GLY A 36 -3.835 31.043 10.773 1.00 24.10 H new ATOM 0 HA2 GLY A 36 -2.912 31.782 12.824 1.00 32.10 H new ATOM 0 HA3 GLY A 36 -3.536 30.360 13.636 1.00 32.10 H new ATOM 480 N GLN A 37 -1.469 29.713 11.217 1.00 54.24 N ATOM 481 CA GLN A 37 -0.229 29.030 10.868 1.00 33.24 C ATOM 482 C GLN A 37 0.927 30.019 10.764 1.00 54.10 C ATOM 483 O GLN A 37 0.746 31.155 10.326 1.00 34.23 O ATOM 484 CB GLN A 37 -0.392 28.275 9.548 1.00 45.44 C ATOM 485 CG GLN A 37 -1.468 27.203 9.588 1.00 71.12 C ATOM 486 CD GLN A 37 -0.947 25.871 10.091 1.00 10.44 C ATOM 487 OE1 GLN A 37 0.119 25.379 9.470 1.00 32.13 O flip ATOM 488 NE2 GLN A 37 -1.496 25.291 11.028 1.00 13.35 N flip ATOM 0 H GLN A 37 -2.064 29.939 10.420 1.00 54.24 H new ATOM 0 HA GLN A 37 -0.001 28.317 11.660 1.00 33.24 H new ATOM 0 HB2 GLN A 37 -0.631 28.988 8.759 1.00 45.44 H new ATOM 0 HB3 GLN A 37 0.559 27.813 9.284 1.00 45.44 H new ATOM 0 HG2 GLN A 37 -2.283 27.536 10.230 1.00 71.12 H new ATOM 0 HG3 GLN A 37 -1.883 27.072 8.588 1.00 71.12 H new ATOM 0 HE21 GLN A 37 -2.313 25.706 11.476 1.00 13.35 H new ATOM 0 HE22 GLN A 37 -1.134 24.396 11.356 1.00 13.35 H new ATOM 497 N GLU A 38 2.114 29.579 11.169 1.00 10.42 N ATOM 498 CA GLU A 38 3.299 30.428 11.122 1.00 71.12 C ATOM 499 C GLU A 38 3.705 30.715 9.679 1.00 23.22 C ATOM 500 O GLU A 38 4.119 29.814 8.949 1.00 20.31 O ATOM 501 CB GLU A 38 4.459 29.764 11.868 1.00 54.54 C ATOM 502 CG GLU A 38 5.584 30.723 12.220 1.00 53.23 C ATOM 503 CD GLU A 38 6.756 30.028 12.885 1.00 52.03 C ATOM 504 OE1 GLU A 38 6.554 28.934 13.452 1.00 14.31 O ATOM 505 OE2 GLU A 38 7.876 30.579 12.837 1.00 31.42 O ATOM 0 H GLU A 38 2.281 28.641 11.533 1.00 10.42 H new ATOM 0 HA GLU A 38 3.058 31.373 11.608 1.00 71.12 H new ATOM 0 HB2 GLU A 38 4.079 29.311 12.784 1.00 54.54 H new ATOM 0 HB3 GLU A 38 4.859 28.957 11.255 1.00 54.54 H new ATOM 0 HG2 GLU A 38 5.928 31.221 11.314 1.00 53.23 H new ATOM 0 HG3 GLU A 38 5.201 31.498 12.884 1.00 53.23 H new ATOM 512 N ILE A 39 3.584 31.975 9.276 1.00 35.00 N ATOM 513 CA ILE A 39 3.938 32.381 7.922 1.00 63.12 C ATOM 514 C ILE A 39 5.267 33.130 7.902 1.00 34.45 C ATOM 515 O ILE A 39 5.455 34.099 8.637 1.00 40.42 O ATOM 516 CB ILE A 39 2.849 33.274 7.298 1.00 24.22 C ATOM 517 CG1 ILE A 39 1.464 32.671 7.541 1.00 42.12 C ATOM 518 CG2 ILE A 39 3.101 33.454 5.809 1.00 42.13 C ATOM 519 CD1 ILE A 39 0.334 33.511 6.987 1.00 64.20 C ATOM 0 H ILE A 39 3.243 32.733 9.868 1.00 35.00 H new ATOM 0 HA ILE A 39 4.029 31.468 7.333 1.00 63.12 H new ATOM 0 HB ILE A 39 2.886 34.254 7.774 1.00 24.22 H new ATOM 0 HG12 ILE A 39 1.424 31.680 7.090 1.00 42.12 H new ATOM 0 HG13 ILE A 39 1.317 32.540 8.613 1.00 42.12 H new ATOM 0 HG21 ILE A 39 2.323 34.087 5.382 1.00 42.13 H new ATOM 0 HG22 ILE A 39 4.074 33.923 5.659 1.00 42.13 H new ATOM 0 HG23 ILE A 39 3.087 32.481 5.317 1.00 42.13 H new ATOM 0 HD11 ILE A 39 -0.618 33.023 7.195 1.00 64.20 H new ATOM 0 HD12 ILE A 39 0.348 34.495 7.456 1.00 64.20 H new ATOM 0 HD13 ILE A 39 0.457 33.621 5.910 1.00 64.20 H new ATOM 531 N SER A 40 6.184 32.674 7.056 1.00 64.30 N ATOM 532 CA SER A 40 7.497 33.299 6.942 1.00 52.12 C ATOM 533 C SER A 40 7.712 33.859 5.539 1.00 73.52 C ATOM 534 O SER A 40 7.690 33.120 4.554 1.00 24.21 O ATOM 535 CB SER A 40 8.597 32.289 7.275 1.00 50.44 C ATOM 536 OG SER A 40 8.348 31.655 8.517 1.00 71.21 O ATOM 0 H SER A 40 6.043 31.874 6.439 1.00 64.30 H new ATOM 0 HA SER A 40 7.543 34.123 7.654 1.00 52.12 H new ATOM 0 HB2 SER A 40 8.658 31.539 6.486 1.00 50.44 H new ATOM 0 HB3 SER A 40 9.562 32.795 7.308 1.00 50.44 H new ATOM 0 HG SER A 40 9.181 31.269 8.860 1.00 71.21 H new ATOM 542 N ARG A 41 7.919 35.169 5.456 1.00 34.33 N ATOM 543 CA ARG A 41 8.136 35.829 4.175 1.00 63.33 C ATOM 544 C ARG A 41 9.537 36.430 4.104 1.00 51.12 C ATOM 545 O ARG A 41 9.968 37.134 5.018 1.00 20.20 O ATOM 546 CB ARG A 41 7.089 36.922 3.955 1.00 34.33 C ATOM 547 CG ARG A 41 5.734 36.388 3.517 1.00 5.22 C ATOM 548 CD ARG A 41 4.630 37.406 3.758 1.00 24.22 C ATOM 549 NE ARG A 41 4.573 38.411 2.701 1.00 55.42 N ATOM 550 CZ ARG A 41 5.253 39.552 2.733 1.00 62.30 C ATOM 551 NH1 ARG A 41 6.040 39.829 3.764 1.00 54.33 N ATOM 552 NH2 ARG A 41 5.148 40.417 1.732 1.00 24.24 N ATOM 0 H ARG A 41 7.941 35.794 6.261 1.00 34.33 H new ATOM 0 HA ARG A 41 8.039 35.080 3.389 1.00 63.33 H new ATOM 0 HB2 ARG A 41 6.966 37.487 4.879 1.00 34.33 H new ATOM 0 HB3 ARG A 41 7.456 37.619 3.202 1.00 34.33 H new ATOM 0 HG2 ARG A 41 5.768 36.130 2.458 1.00 5.22 H new ATOM 0 HG3 ARG A 41 5.510 35.471 4.061 1.00 5.22 H new ATOM 0 HD2 ARG A 41 3.671 36.892 3.822 1.00 24.22 H new ATOM 0 HD3 ARG A 41 4.793 37.897 4.717 1.00 24.22 H new ATOM 0 HE ARG A 41 3.978 38.227 1.893 1.00 55.42 H new ATOM 0 HH11 ARG A 41 6.124 39.166 4.534 1.00 54.33 H new ATOM 0 HH12 ARG A 41 6.561 40.705 3.787 1.00 54.33 H new ATOM 0 HH21 ARG A 41 4.545 40.206 0.937 1.00 24.24 H new ATOM 0 HH22 ARG A 41 5.671 41.293 1.758 1.00 24.24 H new ATOM 566 N CYS A 42 10.242 36.148 3.014 1.00 75.12 N ATOM 567 CA CYS A 42 11.594 36.660 2.824 1.00 62.30 C ATOM 568 C CYS A 42 11.577 38.166 2.588 1.00 3.53 C ATOM 569 O CYS A 42 10.542 38.741 2.252 1.00 72.45 O ATOM 570 CB CYS A 42 12.268 35.955 1.646 1.00 20.50 C ATOM 571 SG CYS A 42 14.074 35.950 1.724 1.00 45.35 S ATOM 0 H CYS A 42 9.900 35.567 2.248 1.00 75.12 H new ATOM 0 HA CYS A 42 12.163 36.459 3.732 1.00 62.30 H new ATOM 0 HB2 CYS A 42 11.914 34.925 1.602 1.00 20.50 H new ATOM 0 HB3 CYS A 42 11.956 36.439 0.720 1.00 20.50 H new ATOM 0 HG CYS A 42 14.560 35.941 0.518 1.00 45.35 H new ATOM 577 N SER A 43 12.731 38.802 2.769 1.00 32.53 N ATOM 578 CA SER A 43 12.848 40.243 2.582 1.00 74.12 C ATOM 579 C SER A 43 12.292 40.661 1.224 1.00 75.10 C ATOM 580 O SER A 43 11.586 41.663 1.110 1.00 11.43 O ATOM 581 CB SER A 43 14.309 40.678 2.703 1.00 64.53 C ATOM 582 OG SER A 43 14.939 40.049 3.806 1.00 72.12 O ATOM 0 H SER A 43 13.598 38.341 3.045 1.00 32.53 H new ATOM 0 HA SER A 43 12.265 40.734 3.361 1.00 74.12 H new ATOM 0 HB2 SER A 43 14.843 40.430 1.785 1.00 64.53 H new ATOM 0 HB3 SER A 43 14.361 41.761 2.819 1.00 64.53 H new ATOM 0 HG SER A 43 15.872 40.342 3.860 1.00 72.12 H new ATOM 588 N LYS A 44 12.615 39.885 0.195 1.00 33.31 N ATOM 589 CA LYS A 44 12.148 40.171 -1.156 1.00 41.13 C ATOM 590 C LYS A 44 10.631 40.322 -1.187 1.00 75.33 C ATOM 591 O LYS A 44 10.093 41.124 -1.952 1.00 35.23 O ATOM 592 CB LYS A 44 12.580 39.058 -2.114 1.00 5.32 C ATOM 593 CG LYS A 44 14.085 38.856 -2.172 1.00 52.51 C ATOM 594 CD LYS A 44 14.788 40.070 -2.757 1.00 71.22 C ATOM 595 CE LYS A 44 16.255 39.782 -3.039 1.00 75.24 C ATOM 596 NZ LYS A 44 17.069 41.028 -3.066 1.00 63.04 N ATOM 0 H LYS A 44 13.199 39.052 0.271 1.00 33.31 H new ATOM 0 HA LYS A 44 12.596 41.112 -1.476 1.00 41.13 H new ATOM 0 HB2 LYS A 44 12.108 38.124 -1.809 1.00 5.32 H new ATOM 0 HB3 LYS A 44 12.214 39.289 -3.114 1.00 5.32 H new ATOM 0 HG2 LYS A 44 14.466 38.662 -1.169 1.00 52.51 H new ATOM 0 HG3 LYS A 44 14.312 37.977 -2.775 1.00 52.51 H new ATOM 0 HD2 LYS A 44 14.291 40.370 -3.680 1.00 71.22 H new ATOM 0 HD3 LYS A 44 14.707 40.908 -2.064 1.00 71.22 H new ATOM 0 HE2 LYS A 44 16.646 39.109 -2.276 1.00 75.24 H new ATOM 0 HE3 LYS A 44 16.347 39.267 -3.995 1.00 75.24 H new ATOM 0 HZ1 LYS A 44 18.062 40.790 -3.261 1.00 63.04 H new ATOM 0 HZ2 LYS A 44 16.712 41.660 -3.811 1.00 63.04 H new ATOM 0 HZ3 LYS A 44 17.002 41.506 -2.145 1.00 63.04 H new ATOM 610 N CYS A 45 9.947 39.548 -0.352 1.00 73.31 N ATOM 611 CA CYS A 45 8.490 39.596 -0.284 1.00 24.12 C ATOM 612 C CYS A 45 8.008 41.005 0.044 1.00 11.21 C ATOM 613 O CYS A 45 6.870 41.367 -0.254 1.00 52.55 O ATOM 614 CB CYS A 45 7.975 38.610 0.766 1.00 5.31 C ATOM 615 SG CYS A 45 6.541 37.646 0.233 1.00 4.52 S ATOM 0 H CYS A 45 10.377 38.880 0.287 1.00 73.31 H new ATOM 0 HA CYS A 45 8.095 39.314 -1.260 1.00 24.12 H new ATOM 0 HB2 CYS A 45 8.781 37.926 1.032 1.00 5.31 H new ATOM 0 HB3 CYS A 45 7.713 39.161 1.669 1.00 5.31 H new ATOM 0 HG CYS A 45 6.900 36.415 0.021 1.00 4.52 H new ATOM 621 N ARG A 46 8.880 41.795 0.661 1.00 4.14 N ATOM 622 CA ARG A 46 8.542 43.164 1.033 1.00 64.23 C ATOM 623 C ARG A 46 7.914 43.907 -0.143 1.00 24.31 C ATOM 624 O ARG A 46 7.024 44.737 0.038 1.00 53.34 O ATOM 625 CB ARG A 46 9.790 43.908 1.512 1.00 21.31 C ATOM 626 CG ARG A 46 10.245 43.500 2.904 1.00 64.33 C ATOM 627 CD ARG A 46 9.419 44.181 3.983 1.00 54.54 C ATOM 628 NE ARG A 46 9.546 45.635 3.933 1.00 51.52 N ATOM 629 CZ ARG A 46 10.584 46.300 4.429 1.00 71.34 C ATOM 630 NH1 ARG A 46 11.580 45.643 5.008 1.00 53.50 N ATOM 631 NH2 ARG A 46 10.627 47.623 4.345 1.00 45.30 N ATOM 0 H ARG A 46 9.826 41.511 0.914 1.00 4.14 H new ATOM 0 HA ARG A 46 7.817 43.125 1.846 1.00 64.23 H new ATOM 0 HB2 ARG A 46 10.602 43.730 0.807 1.00 21.31 H new ATOM 0 HB3 ARG A 46 9.590 44.979 1.504 1.00 21.31 H new ATOM 0 HG2 ARG A 46 10.165 42.418 3.011 1.00 64.33 H new ATOM 0 HG3 ARG A 46 11.297 43.756 3.034 1.00 64.33 H new ATOM 0 HD2 ARG A 46 8.371 43.904 3.866 1.00 54.54 H new ATOM 0 HD3 ARG A 46 9.736 43.823 4.962 1.00 54.54 H new ATOM 0 HE ARG A 46 8.797 46.169 3.493 1.00 51.52 H new ATOM 0 HH11 ARG A 46 11.550 44.626 5.073 1.00 53.50 H new ATOM 0 HH12 ARG A 46 12.376 46.155 5.388 1.00 53.50 H new ATOM 0 HH21 ARG A 46 9.863 48.131 3.899 1.00 45.30 H new ATOM 0 HH22 ARG A 46 11.424 48.133 4.726 1.00 45.30 H new ATOM 645 N LYS A 47 8.385 43.603 -1.348 1.00 20.43 N ATOM 646 CA LYS A 47 7.870 44.240 -2.554 1.00 24.21 C ATOM 647 C LYS A 47 6.526 43.640 -2.955 1.00 3.31 C ATOM 648 O LYS A 47 5.640 44.347 -3.435 1.00 25.03 O ATOM 649 CB LYS A 47 8.871 44.089 -3.702 1.00 20.31 C ATOM 650 CG LYS A 47 9.892 45.211 -3.771 1.00 0.15 C ATOM 651 CD LYS A 47 9.266 46.505 -4.265 1.00 23.35 C ATOM 652 CE LYS A 47 9.174 46.535 -5.782 1.00 44.24 C ATOM 653 NZ LYS A 47 10.453 46.976 -6.407 1.00 35.22 N ATOM 0 H LYS A 47 9.123 42.919 -1.515 1.00 20.43 H new ATOM 0 HA LYS A 47 7.726 45.299 -2.342 1.00 24.21 H new ATOM 0 HB2 LYS A 47 9.394 43.139 -3.594 1.00 20.31 H new ATOM 0 HB3 LYS A 47 8.326 44.047 -4.645 1.00 20.31 H new ATOM 0 HG2 LYS A 47 10.327 45.370 -2.784 1.00 0.15 H new ATOM 0 HG3 LYS A 47 10.706 44.923 -4.436 1.00 0.15 H new ATOM 0 HD2 LYS A 47 8.270 46.615 -3.837 1.00 23.35 H new ATOM 0 HD3 LYS A 47 9.858 47.352 -3.918 1.00 23.35 H new ATOM 0 HE2 LYS A 47 8.913 45.543 -6.150 1.00 44.24 H new ATOM 0 HE3 LYS A 47 8.371 47.208 -6.084 1.00 44.24 H new ATOM 0 HZ1 LYS A 47 10.349 46.983 -7.442 1.00 35.22 H new ATOM 0 HZ2 LYS A 47 10.689 47.933 -6.076 1.00 35.22 H new ATOM 0 HZ3 LYS A 47 11.214 46.320 -6.140 1.00 35.22 H new ATOM 667 N GLN A 48 6.382 42.334 -2.753 1.00 42.54 N ATOM 668 CA GLN A 48 5.145 41.641 -3.094 1.00 3.53 C ATOM 669 C GLN A 48 4.105 41.811 -1.991 1.00 25.41 C ATOM 670 O GLN A 48 2.992 41.296 -2.090 1.00 73.12 O ATOM 671 CB GLN A 48 5.417 40.155 -3.331 1.00 4.01 C ATOM 672 CG GLN A 48 5.963 39.850 -4.716 1.00 64.05 C ATOM 673 CD GLN A 48 7.380 40.355 -4.910 1.00 15.31 C ATOM 674 OE1 GLN A 48 7.598 41.414 -5.499 1.00 41.21 O ATOM 675 NE2 GLN A 48 8.351 39.599 -4.413 1.00 63.34 N ATOM 0 H GLN A 48 7.106 41.735 -2.355 1.00 42.54 H new ATOM 0 HA GLN A 48 4.752 42.081 -4.010 1.00 3.53 H new ATOM 0 HB2 GLN A 48 6.127 39.800 -2.584 1.00 4.01 H new ATOM 0 HB3 GLN A 48 4.493 39.597 -3.183 1.00 4.01 H new ATOM 0 HG2 GLN A 48 5.939 38.773 -4.882 1.00 64.05 H new ATOM 0 HG3 GLN A 48 5.314 40.303 -5.466 1.00 64.05 H new ATOM 0 HE21 GLN A 48 8.124 38.729 -3.932 1.00 63.34 H new ATOM 0 HE22 GLN A 48 9.324 39.888 -4.512 1.00 63.34 H new ATOM 684 N SER A 49 4.477 42.535 -0.940 1.00 71.31 N ATOM 685 CA SER A 49 3.578 42.768 0.184 1.00 54.22 C ATOM 686 C SER A 49 2.256 43.364 -0.292 1.00 44.24 C ATOM 687 O SER A 49 1.216 43.179 0.338 1.00 24.21 O ATOM 688 CB SER A 49 4.233 43.702 1.204 1.00 61.55 C ATOM 689 OG SER A 49 3.520 43.700 2.428 1.00 10.51 O ATOM 0 H SER A 49 5.394 42.970 -0.844 1.00 71.31 H new ATOM 0 HA SER A 49 3.374 41.808 0.659 1.00 54.22 H new ATOM 0 HB2 SER A 49 5.263 43.390 1.379 1.00 61.55 H new ATOM 0 HB3 SER A 49 4.270 44.715 0.803 1.00 61.55 H new ATOM 0 HG SER A 49 3.959 44.303 3.063 1.00 10.51 H new ATOM 695 N ASN A 50 2.307 44.081 -1.410 1.00 52.33 N ATOM 696 CA ASN A 50 1.115 44.706 -1.972 1.00 74.10 C ATOM 697 C ASN A 50 -0.014 43.690 -2.118 1.00 14.24 C ATOM 698 O ASN A 50 -1.193 44.038 -2.028 1.00 23.13 O ATOM 699 CB ASN A 50 1.433 45.330 -3.332 1.00 61.33 C ATOM 700 CG ASN A 50 0.306 46.205 -3.845 1.00 1.30 C ATOM 701 OD1 ASN A 50 0.156 47.352 -3.424 1.00 14.41 O ATOM 702 ND2 ASN A 50 -0.493 45.667 -4.759 1.00 24.41 N ATOM 0 H ASN A 50 3.160 44.244 -1.944 1.00 52.33 H new ATOM 0 HA ASN A 50 0.789 45.490 -1.288 1.00 74.10 H new ATOM 0 HB2 ASN A 50 2.343 45.925 -3.252 1.00 61.33 H new ATOM 0 HB3 ASN A 50 1.632 44.538 -4.054 1.00 61.33 H new ATOM 0 HD21 ASN A 50 -1.268 46.209 -5.141 1.00 24.41 H new ATOM 0 HD22 ASN A 50 -0.331 44.712 -5.079 1.00 24.41 H new ATOM 709 N LEU A 51 0.353 42.434 -2.342 1.00 62.42 N ATOM 710 CA LEU A 51 -0.628 41.366 -2.500 1.00 32.23 C ATOM 711 C LEU A 51 -0.034 40.018 -2.104 1.00 72.43 C ATOM 712 O LEU A 51 0.869 39.508 -2.767 1.00 64.41 O ATOM 713 CB LEU A 51 -1.126 41.313 -3.945 1.00 63.42 C ATOM 714 CG LEU A 51 -2.319 42.209 -4.278 1.00 31.13 C ATOM 715 CD1 LEU A 51 -2.587 42.207 -5.775 1.00 11.43 C ATOM 716 CD2 LEU A 51 -3.555 41.758 -3.512 1.00 64.24 C ATOM 0 H LEU A 51 1.323 42.129 -2.418 1.00 62.42 H new ATOM 0 HA LEU A 51 -1.469 41.579 -1.841 1.00 32.23 H new ATOM 0 HB2 LEU A 51 -0.300 41.583 -4.603 1.00 63.42 H new ATOM 0 HB3 LEU A 51 -1.395 40.283 -4.178 1.00 63.42 H new ATOM 0 HG LEU A 51 -2.080 43.228 -3.974 1.00 31.13 H new ATOM 0 HD11 LEU A 51 -3.440 42.850 -5.993 1.00 11.43 H new ATOM 0 HD12 LEU A 51 -1.708 42.578 -6.302 1.00 11.43 H new ATOM 0 HD13 LEU A 51 -2.805 41.191 -6.104 1.00 11.43 H new ATOM 0 HD21 LEU A 51 -4.394 42.407 -3.761 1.00 64.24 H new ATOM 0 HD22 LEU A 51 -3.797 40.731 -3.784 1.00 64.24 H new ATOM 0 HD23 LEU A 51 -3.359 41.813 -2.441 1.00 64.24 H new ATOM 728 N TYR A 52 -0.549 39.445 -1.022 1.00 71.11 N ATOM 729 CA TYR A 52 -0.070 38.156 -0.538 1.00 64.32 C ATOM 730 C TYR A 52 -1.221 37.166 -0.392 1.00 14.13 C ATOM 731 O TYR A 52 -2.386 37.523 -0.565 1.00 11.45 O ATOM 732 CB TYR A 52 0.646 38.325 0.803 1.00 20.20 C ATOM 733 CG TYR A 52 -0.294 38.542 1.968 1.00 63.54 C ATOM 734 CD1 TYR A 52 -1.044 39.706 2.073 1.00 72.00 C ATOM 735 CD2 TYR A 52 -0.432 37.581 2.962 1.00 23.02 C ATOM 736 CE1 TYR A 52 -1.903 39.908 3.136 1.00 52.33 C ATOM 737 CE2 TYR A 52 -1.289 37.774 4.028 1.00 55.23 C ATOM 738 CZ TYR A 52 -2.023 38.940 4.110 1.00 24.42 C ATOM 739 OH TYR A 52 -2.878 39.137 5.170 1.00 74.23 O ATOM 0 H TYR A 52 -1.298 39.853 -0.463 1.00 71.11 H new ATOM 0 HA TYR A 52 0.634 37.761 -1.271 1.00 64.32 H new ATOM 0 HB2 TYR A 52 1.252 37.440 0.996 1.00 20.20 H new ATOM 0 HB3 TYR A 52 1.330 39.171 0.736 1.00 20.20 H new ATOM 0 HD1 TYR A 52 -0.954 40.466 1.311 1.00 72.00 H new ATOM 0 HD2 TYR A 52 0.141 36.667 2.900 1.00 23.02 H new ATOM 0 HE1 TYR A 52 -2.478 40.820 3.204 1.00 52.33 H new ATOM 0 HE2 TYR A 52 -1.384 37.017 4.793 1.00 55.23 H new ATOM 0 HH TYR A 52 -2.845 38.359 5.766 1.00 74.23 H new ATOM 749 N GLU A 53 -0.886 35.920 -0.071 1.00 43.40 N ATOM 750 CA GLU A 53 -1.892 34.879 0.099 1.00 64.51 C ATOM 751 C GLU A 53 -1.353 33.737 0.957 1.00 14.43 C ATOM 752 O GLU A 53 -0.322 33.143 0.642 1.00 20.41 O ATOM 753 CB GLU A 53 -2.336 34.341 -1.263 1.00 33.01 C ATOM 754 CG GLU A 53 -3.268 33.145 -1.170 1.00 74.33 C ATOM 755 CD GLU A 53 -3.591 32.550 -2.527 1.00 64.43 C ATOM 756 OE1 GLU A 53 -3.000 33.005 -3.529 1.00 70.22 O ATOM 757 OE2 GLU A 53 -4.433 31.630 -2.588 1.00 22.34 O ATOM 0 H GLU A 53 0.074 35.608 0.076 1.00 43.40 H new ATOM 0 HA GLU A 53 -2.751 35.319 0.606 1.00 64.51 H new ATOM 0 HB2 GLU A 53 -2.835 35.138 -1.814 1.00 33.01 H new ATOM 0 HB3 GLU A 53 -1.454 34.060 -1.838 1.00 33.01 H new ATOM 0 HG2 GLU A 53 -2.810 32.381 -0.542 1.00 74.33 H new ATOM 0 HG3 GLU A 53 -4.194 33.448 -0.681 1.00 74.33 H new ATOM 764 N CYS A 54 -2.058 33.438 2.043 1.00 53.44 N ATOM 765 CA CYS A 54 -1.651 32.370 2.948 1.00 34.42 C ATOM 766 C CYS A 54 -1.627 31.026 2.227 1.00 35.22 C ATOM 767 O CYS A 54 -2.661 30.489 1.829 1.00 72.24 O ATOM 768 CB CYS A 54 -2.598 32.302 4.148 1.00 65.31 C ATOM 769 SG CYS A 54 -2.095 31.117 5.418 1.00 71.10 S ATOM 0 H CYS A 54 -2.914 33.920 2.318 1.00 53.44 H new ATOM 0 HA CYS A 54 -0.644 32.590 3.301 1.00 34.42 H new ATOM 0 HB2 CYS A 54 -2.669 33.292 4.598 1.00 65.31 H new ATOM 0 HB3 CYS A 54 -3.596 32.039 3.796 1.00 65.31 H new ATOM 0 HG CYS A 54 -0.846 31.310 5.722 1.00 71.10 H new ATOM 775 N PRO A 55 -0.420 30.469 2.053 1.00 23.12 N ATOM 776 CA PRO A 55 -0.232 29.181 1.378 1.00 4.33 C ATOM 777 C PRO A 55 -0.760 28.012 2.202 1.00 15.21 C ATOM 778 O PRO A 55 -0.861 26.888 1.709 1.00 1.44 O ATOM 779 CB PRO A 55 1.288 29.081 1.222 1.00 12.31 C ATOM 780 CG PRO A 55 1.838 29.930 2.316 1.00 53.11 C ATOM 781 CD PRO A 55 0.855 31.053 2.503 1.00 61.05 C ATOM 0 HA PRO A 55 -0.776 29.132 0.435 1.00 4.33 H new ATOM 0 HB2 PRO A 55 1.628 28.049 1.312 1.00 12.31 H new ATOM 0 HB3 PRO A 55 1.610 29.438 0.244 1.00 12.31 H new ATOM 0 HG2 PRO A 55 1.954 29.356 3.235 1.00 53.11 H new ATOM 0 HG3 PRO A 55 2.824 30.314 2.054 1.00 53.11 H new ATOM 0 HD2 PRO A 55 0.805 31.374 3.543 1.00 61.05 H new ATOM 0 HD3 PRO A 55 1.127 31.928 1.912 1.00 61.05 H new ATOM 789 N ASP A 56 -1.098 28.284 3.458 1.00 44.21 N ATOM 790 CA ASP A 56 -1.618 27.255 4.350 1.00 30.40 C ATOM 791 C ASP A 56 -3.107 27.027 4.107 1.00 23.11 C ATOM 792 O ASP A 56 -3.534 25.911 3.810 1.00 64.52 O ATOM 793 CB ASP A 56 -1.381 27.647 5.809 1.00 22.43 C ATOM 794 CG ASP A 56 -0.495 26.656 6.538 1.00 24.22 C ATOM 795 OD1 ASP A 56 0.696 26.969 6.750 1.00 75.45 O ATOM 796 OD2 ASP A 56 -0.991 25.567 6.897 1.00 40.14 O ATOM 0 H ASP A 56 -1.021 29.209 3.881 1.00 44.21 H new ATOM 0 HA ASP A 56 -1.088 26.326 4.141 1.00 30.40 H new ATOM 0 HB2 ASP A 56 -0.923 28.636 5.847 1.00 22.43 H new ATOM 0 HB3 ASP A 56 -2.339 27.720 6.323 1.00 22.43 H new ATOM 801 N CYS A 57 -3.891 28.091 4.237 1.00 74.24 N ATOM 802 CA CYS A 57 -5.333 28.007 4.033 1.00 73.31 C ATOM 803 C CYS A 57 -5.742 28.707 2.741 1.00 64.53 C ATOM 804 O CYS A 57 -6.893 29.106 2.576 1.00 15.23 O ATOM 805 CB CYS A 57 -6.074 28.627 5.219 1.00 62.42 C ATOM 806 SG CYS A 57 -5.658 30.360 5.524 1.00 33.33 S ATOM 0 H CYS A 57 -3.553 29.022 4.483 1.00 74.24 H new ATOM 0 HA CYS A 57 -5.603 26.954 3.955 1.00 73.31 H new ATOM 0 HB2 CYS A 57 -7.147 28.547 5.045 1.00 62.42 H new ATOM 0 HB3 CYS A 57 -5.852 28.048 6.115 1.00 62.42 H new ATOM 0 HG CYS A 57 -4.367 30.510 5.485 1.00 33.33 H new ATOM 812 N GLY A 58 -4.788 28.853 1.826 1.00 62.21 N ATOM 813 CA GLY A 58 -5.067 29.506 0.561 1.00 53.33 C ATOM 814 C GLY A 58 -5.890 30.768 0.729 1.00 1.33 C ATOM 815 O GLY A 58 -6.812 31.025 -0.045 1.00 41.22 O ATOM 0 H GLY A 58 -3.827 28.530 1.939 1.00 62.21 H new ATOM 0 HA2 GLY A 58 -4.127 29.752 0.068 1.00 53.33 H new ATOM 0 HA3 GLY A 58 -5.598 28.814 -0.092 1.00 53.33 H new ATOM 819 N PHE A 59 -5.558 31.558 1.745 1.00 22.23 N ATOM 820 CA PHE A 59 -6.274 32.799 2.015 1.00 35.11 C ATOM 821 C PHE A 59 -5.628 33.971 1.282 1.00 23.34 C ATOM 822 O PHE A 59 -4.572 34.460 1.683 1.00 41.04 O ATOM 823 CB PHE A 59 -6.306 33.078 3.519 1.00 22.02 C ATOM 824 CG PHE A 59 -6.855 34.432 3.866 1.00 12.13 C ATOM 825 CD1 PHE A 59 -8.004 34.906 3.254 1.00 71.04 C ATOM 826 CD2 PHE A 59 -6.223 35.231 4.806 1.00 72.24 C ATOM 827 CE1 PHE A 59 -8.511 36.152 3.571 1.00 71.03 C ATOM 828 CE2 PHE A 59 -6.726 36.478 5.127 1.00 21.41 C ATOM 829 CZ PHE A 59 -7.872 36.938 4.509 1.00 10.24 C ATOM 0 H PHE A 59 -4.797 31.360 2.395 1.00 22.23 H new ATOM 0 HA PHE A 59 -7.296 32.686 1.652 1.00 35.11 H new ATOM 0 HB2 PHE A 59 -6.909 32.314 4.009 1.00 22.02 H new ATOM 0 HB3 PHE A 59 -5.295 32.991 3.918 1.00 22.02 H new ATOM 0 HD1 PHE A 59 -8.509 34.295 2.521 1.00 71.04 H new ATOM 0 HD2 PHE A 59 -5.327 34.875 5.293 1.00 72.24 H new ATOM 0 HE1 PHE A 59 -9.406 36.511 3.085 1.00 71.03 H new ATOM 0 HE2 PHE A 59 -6.223 37.092 5.860 1.00 21.41 H new ATOM 0 HZ PHE A 59 -8.268 37.911 4.759 1.00 10.24 H new ATOM 839 N MET A 60 -6.269 34.415 0.207 1.00 72.25 N ATOM 840 CA MET A 60 -5.757 35.529 -0.582 1.00 52.42 C ATOM 841 C MET A 60 -6.031 36.859 0.114 1.00 71.14 C ATOM 842 O MET A 60 -7.132 37.096 0.609 1.00 41.11 O ATOM 843 CB MET A 60 -6.390 35.530 -1.975 1.00 71.41 C ATOM 844 CG MET A 60 -6.184 34.230 -2.736 1.00 53.02 C ATOM 845 SD MET A 60 -7.516 33.891 -3.904 1.00 22.53 S ATOM 846 CE MET A 60 -8.691 33.052 -2.843 1.00 3.41 C ATOM 0 H MET A 60 -7.144 34.021 -0.138 1.00 72.25 H new ATOM 0 HA MET A 60 -4.679 35.405 -0.681 1.00 52.42 H new ATOM 0 HB2 MET A 60 -7.459 35.720 -1.879 1.00 71.41 H new ATOM 0 HB3 MET A 60 -5.971 36.352 -2.555 1.00 71.41 H new ATOM 0 HG2 MET A 60 -5.237 34.274 -3.274 1.00 53.02 H new ATOM 0 HG3 MET A 60 -6.109 33.406 -2.026 1.00 53.02 H new ATOM 0 HE1 MET A 60 -9.573 32.777 -3.422 1.00 3.41 H new ATOM 0 HE2 MET A 60 -8.232 32.153 -2.432 1.00 3.41 H new ATOM 0 HE3 MET A 60 -8.984 33.715 -2.029 1.00 3.41 H new ATOM 856 N GLY A 61 -5.021 37.723 0.147 1.00 13.44 N ATOM 857 CA GLY A 61 -5.174 39.018 0.785 1.00 31.14 C ATOM 858 C GLY A 61 -4.330 40.091 0.128 1.00 4.51 C ATOM 859 O GLY A 61 -3.563 39.828 -0.798 1.00 65.31 O ATOM 0 H GLY A 61 -4.100 37.550 -0.256 1.00 13.44 H new ATOM 0 HA2 GLY A 61 -6.223 39.314 0.752 1.00 31.14 H new ATOM 0 HA3 GLY A 61 -4.898 38.936 1.836 1.00 31.14 H new ATOM 863 N PRO A 62 -4.467 41.336 0.610 1.00 74.33 N ATOM 864 CA PRO A 62 -3.720 42.478 0.077 1.00 44.35 C ATOM 865 C PRO A 62 -2.234 42.407 0.414 1.00 51.15 C ATOM 866 O PRO A 62 -1.756 43.107 1.306 1.00 51.41 O ATOM 867 CB PRO A 62 -4.368 43.680 0.768 1.00 2.30 C ATOM 868 CG PRO A 62 -4.938 43.130 2.030 1.00 65.34 C ATOM 869 CD PRO A 62 -5.363 41.723 1.712 1.00 34.13 C ATOM 0 HA PRO A 62 -3.763 42.521 -1.011 1.00 44.35 H new ATOM 0 HB2 PRO A 62 -3.636 44.461 0.972 1.00 2.30 H new ATOM 0 HB3 PRO A 62 -5.143 44.125 0.144 1.00 2.30 H new ATOM 0 HG2 PRO A 62 -4.199 43.143 2.831 1.00 65.34 H new ATOM 0 HG3 PRO A 62 -5.785 43.727 2.369 1.00 65.34 H new ATOM 0 HD2 PRO A 62 -5.248 41.064 2.573 1.00 34.13 H new ATOM 0 HD3 PRO A 62 -6.410 41.678 1.413 1.00 34.13 H new