USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=15 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 158:sc= 0.523 USER MOD Set 1.2: A 35 CYS SG : rot -99:sc= 0.817 USER MOD Set 1.3: A 54 CYS SG : rot 19:sc= 1.03 USER MOD Set 1.4: A 57 CYS SG : rot -46:sc= 0.734 USER MOD Set 2.1: A 17 SER OG : rot -150:sc= -0.0519 USER MOD Set 2.2: A 48 GLN : amide:sc= -0.184 K(o=-0.24,f=-2.4!) USER MOD Single : A 13 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.013) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 CYS SG : rot -170:sc= -0.198 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00521 X(o=-0.0052,f=0) 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= 0.0172 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 40 SER OG : rot -170:sc= -0.308 USER MOD Single : A 42 CYS SG : rot -160:sc= -1.69 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 -85:sc= -0.124 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 49:sc= 0.0694 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 11.234 26.337 8.164 1.00 70.51 N ATOM 163 CA HIS A 13 10.402 27.449 7.718 1.00 30.35 C ATOM 164 C HIS A 13 10.897 27.997 6.383 1.00 32.52 C ATOM 165 O HIS A 13 11.900 28.708 6.328 1.00 73.54 O ATOM 166 CB HIS A 13 10.395 28.560 8.768 1.00 2.41 C ATOM 167 CG HIS A 13 10.162 28.066 10.163 1.00 54.25 C ATOM 168 ND1 HIS A 13 8.967 28.234 10.830 1.00 32.41 N ATOM 169 CD2 HIS A 13 10.978 27.404 11.015 1.00 12.04 C ATOM 170 CE1 HIS A 13 9.059 27.697 12.034 1.00 53.51 C ATOM 171 NE2 HIS A 13 10.269 27.187 12.171 1.00 20.23 N ATOM 0 HA HIS A 13 9.385 27.079 7.584 1.00 30.35 H new ATOM 0 HB2 HIS A 13 11.348 29.088 8.733 1.00 2.41 H new ATOM 0 HB3 HIS A 13 9.621 29.284 8.514 1.00 2.41 H new ATOM 0 HD2 HIS A 13 11.997 27.102 10.822 1.00 12.04 H new ATOM 0 HE1 HIS A 13 8.277 27.678 12.779 1.00 53.51 H new ATOM 0 HE2 HIS A 13 10.620 26.709 13.001 1.00 20.23 H new ATOM 179 N GLN A 14 10.187 27.660 5.311 1.00 32.23 N ATOM 180 CA GLN A 14 10.556 28.117 3.977 1.00 55.32 C ATOM 181 C GLN A 14 9.615 29.219 3.500 1.00 71.23 C ATOM 182 O GLN A 14 8.571 29.463 4.106 1.00 3.34 O ATOM 183 CB GLN A 14 10.534 26.949 2.990 1.00 74.31 C ATOM 184 CG GLN A 14 11.877 26.252 2.842 1.00 35.35 C ATOM 185 CD GLN A 14 11.737 24.761 2.607 1.00 24.41 C ATOM 186 OE1 GLN A 14 11.797 23.964 3.544 1.00 5.24 O ATOM 187 NE2 GLN A 14 11.550 24.374 1.351 1.00 51.24 N ATOM 0 H GLN A 14 9.354 27.073 5.341 1.00 32.23 H new ATOM 0 HA GLN A 14 11.567 28.523 4.026 1.00 55.32 H new ATOM 0 HB2 GLN A 14 9.791 26.222 3.317 1.00 74.31 H new ATOM 0 HB3 GLN A 14 10.214 27.315 2.014 1.00 74.31 H new ATOM 0 HG2 GLN A 14 12.424 26.697 2.011 1.00 35.35 H new ATOM 0 HG3 GLN A 14 12.471 26.420 3.741 1.00 35.35 H new ATOM 0 HE21 GLN A 14 11.507 25.068 0.605 1.00 51.24 H new ATOM 0 HE22 GLN A 14 11.450 23.383 1.132 1.00 51.24 H new ATOM 196 N CYS A 15 9.991 29.880 2.411 1.00 52.31 N ATOM 197 CA CYS A 15 9.181 30.957 1.853 1.00 51.42 C ATOM 198 C CYS A 15 7.888 30.412 1.254 1.00 24.24 C ATOM 199 O CYS A 15 7.889 29.377 0.588 1.00 71.21 O ATOM 200 CB CYS A 15 9.970 31.717 0.786 1.00 65.13 C ATOM 201 SG CYS A 15 9.232 33.296 0.305 1.00 3.04 S ATOM 0 H CYS A 15 10.851 29.689 1.897 1.00 52.31 H new ATOM 0 HA CYS A 15 8.925 31.641 2.662 1.00 51.42 H new ATOM 0 HB2 CYS A 15 10.979 31.898 1.156 1.00 65.13 H new ATOM 0 HB3 CYS A 15 10.063 31.087 -0.099 1.00 65.13 H new ATOM 0 HG CYS A 15 9.848 33.763 -0.740 1.00 3.04 H new ATOM 207 N VAL A 16 6.787 31.114 1.498 1.00 14.43 N ATOM 208 CA VAL A 16 5.487 30.700 0.984 1.00 14.43 C ATOM 209 C VAL A 16 5.409 30.884 -0.527 1.00 43.42 C ATOM 210 O VAL A 16 4.663 30.184 -1.211 1.00 21.32 O ATOM 211 CB VAL A 16 4.343 31.493 1.646 1.00 63.41 C ATOM 212 CG1 VAL A 16 4.408 31.360 3.160 1.00 42.42 C ATOM 213 CG2 VAL A 16 4.397 32.954 1.227 1.00 14.24 C ATOM 0 H VAL A 16 6.769 31.972 2.049 1.00 14.43 H new ATOM 0 HA VAL A 16 5.374 29.643 1.225 1.00 14.43 H new ATOM 0 HB VAL A 16 3.393 31.078 1.310 1.00 63.41 H new ATOM 0 HG11 VAL A 16 3.593 31.926 3.610 1.00 42.42 H new ATOM 0 HG12 VAL A 16 4.317 30.310 3.437 1.00 42.42 H new ATOM 0 HG13 VAL A 16 5.361 31.748 3.519 1.00 42.42 H new ATOM 0 HG21 VAL A 16 3.582 33.499 1.703 1.00 14.24 H new ATOM 0 HG22 VAL A 16 5.350 33.385 1.533 1.00 14.24 H new ATOM 0 HG23 VAL A 16 4.297 33.026 0.144 1.00 14.24 H new ATOM 223 N SER A 17 6.186 31.832 -1.043 1.00 22.40 N ATOM 224 CA SER A 17 6.204 32.111 -2.474 1.00 73.41 C ATOM 225 C SER A 17 7.029 31.067 -3.221 1.00 33.10 C ATOM 226 O SER A 17 6.512 30.348 -4.077 1.00 62.03 O ATOM 227 CB SER A 17 6.770 33.508 -2.736 1.00 73.40 C ATOM 228 OG SER A 17 7.311 33.602 -4.042 1.00 72.14 O ATOM 0 H SER A 17 6.811 32.419 -0.491 1.00 22.40 H new ATOM 0 HA SER A 17 5.178 32.068 -2.840 1.00 73.41 H new ATOM 0 HB2 SER A 17 5.983 34.252 -2.610 1.00 73.40 H new ATOM 0 HB3 SER A 17 7.543 33.734 -2.002 1.00 73.40 H new ATOM 0 HG SER A 17 8.045 34.251 -4.046 1.00 72.14 H new ATOM 234 N CYS A 18 8.313 30.990 -2.890 1.00 51.34 N ATOM 235 CA CYS A 18 9.211 30.035 -3.530 1.00 4.43 C ATOM 236 C CYS A 18 9.604 28.925 -2.560 1.00 43.42 C ATOM 237 O CYS A 18 9.111 27.802 -2.653 1.00 54.51 O ATOM 238 CB CYS A 18 10.464 30.747 -4.044 1.00 14.13 C ATOM 239 SG CYS A 18 11.679 29.646 -4.804 1.00 70.54 S ATOM 0 H CYS A 18 8.756 31.577 -2.183 1.00 51.34 H new ATOM 0 HA CYS A 18 8.685 29.587 -4.373 1.00 4.43 H new ATOM 0 HB2 CYS A 18 10.167 31.501 -4.773 1.00 14.13 H new ATOM 0 HB3 CYS A 18 10.936 31.274 -3.214 1.00 14.13 H new ATOM 0 HG CYS A 18 12.701 30.341 -5.209 1.00 70.54 H new ATOM 245 N GLY A 19 10.498 29.248 -1.630 1.00 61.11 N ATOM 246 CA GLY A 19 10.944 28.267 -0.658 1.00 31.01 C ATOM 247 C GLY A 19 12.352 28.537 -0.165 1.00 54.40 C ATOM 248 O GLY A 19 13.136 27.609 0.033 1.00 51.01 O ATOM 0 H GLY A 19 10.921 30.171 -1.533 1.00 61.11 H new ATOM 0 HA2 GLY A 19 10.260 28.264 0.190 1.00 31.01 H new ATOM 0 HA3 GLY A 19 10.903 27.273 -1.104 1.00 31.01 H new ATOM 252 N ILE A 20 12.673 29.811 0.032 1.00 42.51 N ATOM 253 CA ILE A 20 13.996 30.201 0.504 1.00 62.31 C ATOM 254 C ILE A 20 14.333 29.514 1.823 1.00 64.42 C ATOM 255 O ILE A 20 13.465 29.317 2.672 1.00 41.51 O ATOM 256 CB ILE A 20 14.101 31.726 0.691 1.00 20.21 C ATOM 257 CG1 ILE A 20 13.840 32.443 -0.635 1.00 3.31 C ATOM 258 CG2 ILE A 20 15.469 32.099 1.241 1.00 3.05 C ATOM 259 CD1 ILE A 20 12.457 33.048 -0.733 1.00 5.52 C ATOM 0 H ILE A 20 12.035 30.591 -0.128 1.00 42.51 H new ATOM 0 HA ILE A 20 14.708 29.887 -0.259 1.00 62.31 H new ATOM 0 HB ILE A 20 13.344 32.043 1.409 1.00 20.21 H new ATOM 0 HG12 ILE A 20 14.582 33.231 -0.765 1.00 3.31 H new ATOM 0 HG13 ILE A 20 13.978 31.737 -1.454 1.00 3.31 H new ATOM 0 HG21 ILE A 20 15.528 33.180 1.368 1.00 3.05 H new ATOM 0 HG22 ILE A 20 15.619 31.612 2.205 1.00 3.05 H new ATOM 0 HG23 ILE A 20 16.242 31.773 0.545 1.00 3.05 H new ATOM 0 HD11 ILE A 20 12.343 33.540 -1.699 1.00 5.52 H new ATOM 0 HD12 ILE A 20 11.708 32.262 -0.635 1.00 5.52 H new ATOM 0 HD13 ILE A 20 12.322 33.779 0.064 1.00 5.52 H new ATOM 271 N ASN A 21 15.602 29.152 1.988 1.00 74.52 N ATOM 272 CA ASN A 21 16.055 28.487 3.205 1.00 53.25 C ATOM 273 C ASN A 21 16.212 29.489 4.345 1.00 71.42 C ATOM 274 O ASN A 21 17.304 29.659 4.889 1.00 74.25 O ATOM 275 CB ASN A 21 17.383 27.770 2.954 1.00 34.53 C ATOM 276 CG ASN A 21 17.698 26.746 4.028 1.00 2.53 C ATOM 277 OD1 ASN A 21 18.628 26.923 4.815 1.00 24.03 O ATOM 278 ND2 ASN A 21 16.923 25.669 4.065 1.00 13.11 N ATOM 0 H ASN A 21 16.334 29.308 1.295 1.00 74.52 H new ATOM 0 HA ASN A 21 15.302 27.753 3.491 1.00 53.25 H new ATOM 0 HB2 ASN A 21 17.348 27.276 1.983 1.00 34.53 H new ATOM 0 HB3 ASN A 21 18.187 28.505 2.909 1.00 34.53 H new ATOM 0 HD21 ASN A 21 17.087 24.946 4.766 1.00 13.11 H new ATOM 0 HD22 ASN A 21 16.163 25.564 3.393 1.00 13.11 H new ATOM 285 N ILE A 22 15.115 30.148 4.701 1.00 33.45 N ATOM 286 CA ILE A 22 15.131 31.130 5.778 1.00 54.42 C ATOM 287 C ILE A 22 14.593 30.534 7.074 1.00 3.35 C ATOM 288 O ILE A 22 13.932 31.217 7.856 1.00 20.12 O ATOM 289 CB ILE A 22 14.300 32.376 5.416 1.00 72.45 C ATOM 290 CG1 ILE A 22 12.853 31.980 5.112 1.00 64.23 C ATOM 291 CG2 ILE A 22 14.918 33.097 4.227 1.00 11.34 C ATOM 292 CD1 ILE A 22 11.969 33.153 4.750 1.00 21.34 C ATOM 0 H ILE A 22 14.204 30.020 4.260 1.00 33.45 H new ATOM 0 HA ILE A 22 16.171 31.425 5.920 1.00 54.42 H new ATOM 0 HB ILE A 22 14.300 33.055 6.269 1.00 72.45 H new ATOM 0 HG12 ILE A 22 12.846 31.263 4.291 1.00 64.23 H new ATOM 0 HG13 ILE A 22 12.433 31.474 5.981 1.00 64.23 H new ATOM 0 HG21 ILE A 22 14.320 33.975 3.983 1.00 11.34 H new ATOM 0 HG22 ILE A 22 15.933 33.407 4.477 1.00 11.34 H new ATOM 0 HG23 ILE A 22 14.945 32.426 3.368 1.00 11.34 H new ATOM 0 HD11 ILE A 22 10.958 32.798 4.547 1.00 21.34 H new ATOM 0 HD12 ILE A 22 11.946 33.861 5.579 1.00 21.34 H new ATOM 0 HD13 ILE A 22 12.365 33.647 3.863 1.00 21.34 H new ATOM 304 N ALA A 23 14.884 29.257 7.297 1.00 73.41 N ATOM 305 CA ALA A 23 14.433 28.569 8.501 1.00 43.13 C ATOM 306 C ALA A 23 15.329 28.900 9.690 1.00 51.24 C ATOM 307 O ALA A 23 16.506 28.544 9.711 1.00 61.53 O ATOM 308 CB ALA A 23 14.396 27.066 8.268 1.00 44.05 C ATOM 0 H ALA A 23 15.430 28.677 6.660 1.00 73.41 H new ATOM 0 HA ALA A 23 13.425 28.914 8.731 1.00 43.13 H new ATOM 0 HB1 ALA A 23 14.058 26.565 9.175 1.00 44.05 H new ATOM 0 HB2 ALA A 23 13.709 26.841 7.452 1.00 44.05 H new ATOM 0 HB3 ALA A 23 15.394 26.713 8.010 1.00 44.05 H new ATOM 314 N GLY A 24 14.763 29.586 10.679 1.00 60.45 N ATOM 315 CA GLY A 24 15.526 29.954 11.857 1.00 74.00 C ATOM 316 C GLY A 24 16.612 30.966 11.552 1.00 52.23 C ATOM 317 O GLY A 24 17.546 31.138 12.334 1.00 43.44 O ATOM 0 H GLY A 24 13.790 29.893 10.685 1.00 60.45 H new ATOM 0 HA2 GLY A 24 14.852 30.365 12.609 1.00 74.00 H new ATOM 0 HA3 GLY A 24 15.977 29.060 12.288 1.00 74.00 H new ATOM 321 N MET A 25 16.490 31.637 10.411 1.00 71.44 N ATOM 322 CA MET A 25 17.470 32.637 10.004 1.00 61.20 C ATOM 323 C MET A 25 16.937 34.047 10.237 1.00 31.21 C ATOM 324 O MET A 25 17.331 34.720 11.189 1.00 3.20 O ATOM 325 CB MET A 25 17.835 32.454 8.530 1.00 41.35 C ATOM 326 CG MET A 25 18.648 31.200 8.256 1.00 63.45 C ATOM 327 SD MET A 25 20.341 31.322 8.865 1.00 12.00 S ATOM 328 CE MET A 25 21.261 31.216 7.332 1.00 22.32 C ATOM 0 H MET A 25 15.722 31.506 9.752 1.00 71.44 H new ATOM 0 HA MET A 25 18.365 32.501 10.612 1.00 61.20 H new ATOM 0 HB2 MET A 25 16.920 32.420 7.939 1.00 41.35 H new ATOM 0 HB3 MET A 25 18.399 33.324 8.193 1.00 41.35 H new ATOM 0 HG2 MET A 25 18.159 30.345 8.723 1.00 63.45 H new ATOM 0 HG3 MET A 25 18.665 31.010 7.183 1.00 63.45 H new ATOM 0 HE1 MET A 25 22.329 31.277 7.543 1.00 22.32 H new ATOM 0 HE2 MET A 25 21.042 30.268 6.841 1.00 22.32 H new ATOM 0 HE3 MET A 25 20.973 32.039 6.677 1.00 22.32 H new ATOM 338 N SER A 26 16.039 34.487 9.362 1.00 54.31 N ATOM 339 CA SER A 26 15.455 35.819 9.471 1.00 54.04 C ATOM 340 C SER A 26 14.437 36.058 8.359 1.00 4.50 C ATOM 341 O SER A 26 14.741 35.892 7.178 1.00 4.32 O ATOM 342 CB SER A 26 16.550 36.886 9.413 1.00 30.54 C ATOM 343 OG SER A 26 17.571 36.520 8.501 1.00 33.10 O ATOM 0 H SER A 26 15.700 33.941 8.570 1.00 54.31 H new ATOM 0 HA SER A 26 14.943 35.887 10.431 1.00 54.04 H new ATOM 0 HB2 SER A 26 16.117 37.841 9.115 1.00 30.54 H new ATOM 0 HB3 SER A 26 16.978 37.027 10.406 1.00 30.54 H new ATOM 0 HG SER A 26 18.258 37.219 8.481 1.00 33.10 H new ATOM 349 N ALA A 27 13.228 36.450 8.747 1.00 70.13 N ATOM 350 CA ALA A 27 12.166 36.714 7.784 1.00 13.53 C ATOM 351 C ALA A 27 10.891 37.172 8.485 1.00 3.33 C ATOM 352 O ALA A 27 10.760 37.042 9.702 1.00 50.30 O ATOM 353 CB ALA A 27 11.893 35.475 6.945 1.00 33.25 C ATOM 0 H ALA A 27 12.960 36.592 9.721 1.00 70.13 H new ATOM 0 HA ALA A 27 12.498 37.518 7.127 1.00 13.53 H new ATOM 0 HB1 ALA A 27 11.098 35.687 6.231 1.00 33.25 H new ATOM 0 HB2 ALA A 27 12.798 35.193 6.407 1.00 33.25 H new ATOM 0 HB3 ALA A 27 11.587 34.655 7.595 1.00 33.25 H new ATOM 359 N ALA A 28 9.955 37.709 7.710 1.00 40.22 N ATOM 360 CA ALA A 28 8.691 38.185 8.257 1.00 55.13 C ATOM 361 C ALA A 28 7.883 37.037 8.852 1.00 21.22 C ATOM 362 O ALA A 28 7.304 36.228 8.126 1.00 44.02 O ATOM 363 CB ALA A 28 7.885 38.897 7.180 1.00 14.14 C ATOM 0 H ALA A 28 10.048 37.825 6.701 1.00 40.22 H new ATOM 0 HA ALA A 28 8.913 38.891 9.057 1.00 55.13 H new ATOM 0 HB1 ALA A 28 6.943 39.247 7.602 1.00 14.14 H new ATOM 0 HB2 ALA A 28 8.453 39.748 6.803 1.00 14.14 H new ATOM 0 HB3 ALA A 28 7.681 38.206 6.362 1.00 14.14 H new ATOM 369 N THR A 29 7.848 36.970 10.180 1.00 62.34 N ATOM 370 CA THR A 29 7.113 35.919 10.873 1.00 44.23 C ATOM 371 C THR A 29 5.764 36.427 11.368 1.00 2.13 C ATOM 372 O THR A 29 5.698 37.269 12.264 1.00 34.13 O ATOM 373 CB THR A 29 7.913 35.370 12.069 1.00 62.30 C ATOM 374 OG1 THR A 29 9.116 36.126 12.243 1.00 44.21 O ATOM 375 CG2 THR A 29 8.256 33.902 11.862 1.00 2.12 C ATOM 0 H THR A 29 8.320 37.631 10.797 1.00 62.34 H new ATOM 0 HA THR A 29 6.954 35.116 10.153 1.00 44.23 H new ATOM 0 HB THR A 29 7.296 35.461 12.963 1.00 62.30 H new ATOM 0 HG1 THR A 29 9.618 35.771 13.006 1.00 44.21 H new ATOM 0 HG21 THR A 29 8.821 33.536 12.719 1.00 2.12 H new ATOM 0 HG22 THR A 29 7.337 33.325 11.760 1.00 2.12 H new ATOM 0 HG23 THR A 29 8.856 33.792 10.959 1.00 2.12 H new ATOM 383 N PHE A 30 4.690 35.910 10.781 1.00 44.14 N ATOM 384 CA PHE A 30 3.342 36.312 11.163 1.00 73.02 C ATOM 385 C PHE A 30 2.472 35.092 11.450 1.00 34.14 C ATOM 386 O PHE A 30 2.752 33.990 10.979 1.00 21.53 O ATOM 387 CB PHE A 30 2.706 37.157 10.057 1.00 73.31 C ATOM 388 CG PHE A 30 2.831 36.547 8.690 1.00 51.01 C ATOM 389 CD1 PHE A 30 3.993 36.702 7.951 1.00 11.04 C ATOM 390 CD2 PHE A 30 1.786 35.819 8.143 1.00 1.42 C ATOM 391 CE1 PHE A 30 4.112 36.142 6.693 1.00 35.03 C ATOM 392 CE2 PHE A 30 1.899 35.257 6.886 1.00 61.31 C ATOM 393 CZ PHE A 30 3.063 35.419 6.160 1.00 53.24 C ATOM 0 H PHE A 30 4.727 35.211 10.039 1.00 44.14 H new ATOM 0 HA PHE A 30 3.412 36.909 12.072 1.00 73.02 H new ATOM 0 HB2 PHE A 30 1.650 37.305 10.285 1.00 73.31 H new ATOM 0 HB3 PHE A 30 3.172 38.143 10.050 1.00 73.31 H new ATOM 0 HD1 PHE A 30 4.816 37.267 8.363 1.00 11.04 H new ATOM 0 HD2 PHE A 30 0.873 35.690 8.706 1.00 1.42 H new ATOM 0 HE1 PHE A 30 5.024 36.270 6.128 1.00 35.03 H new ATOM 0 HE2 PHE A 30 1.078 34.691 6.471 1.00 61.31 H new ATOM 0 HZ PHE A 30 3.153 34.981 5.177 1.00 53.24 H new ATOM 403 N LYS A 31 1.414 35.297 12.228 1.00 52.20 N ATOM 404 CA LYS A 31 0.501 34.216 12.579 1.00 13.15 C ATOM 405 C LYS A 31 -0.729 34.227 11.676 1.00 24.05 C ATOM 406 O LYS A 31 -1.447 35.225 11.602 1.00 32.55 O ATOM 407 CB LYS A 31 0.072 34.339 14.044 1.00 63.55 C ATOM 408 CG LYS A 31 -1.020 33.361 14.441 1.00 20.04 C ATOM 409 CD LYS A 31 -1.308 33.423 15.932 1.00 24.42 C ATOM 410 CE LYS A 31 -2.803 33.454 16.211 1.00 65.14 C ATOM 411 NZ LYS A 31 -3.093 33.591 17.665 1.00 72.03 N ATOM 0 H LYS A 31 1.168 36.203 12.627 1.00 52.20 H new ATOM 0 HA LYS A 31 1.025 33.271 12.438 1.00 13.15 H new ATOM 0 HB2 LYS A 31 0.941 34.180 14.683 1.00 63.55 H new ATOM 0 HB3 LYS A 31 -0.277 35.355 14.228 1.00 63.55 H new ATOM 0 HG2 LYS A 31 -1.930 33.584 13.884 1.00 20.04 H new ATOM 0 HG3 LYS A 31 -0.720 32.349 14.169 1.00 20.04 H new ATOM 0 HD2 LYS A 31 -0.863 32.559 16.426 1.00 24.42 H new ATOM 0 HD3 LYS A 31 -0.839 34.310 16.357 1.00 24.42 H new ATOM 0 HE2 LYS A 31 -3.256 34.285 15.670 1.00 65.14 H new ATOM 0 HE3 LYS A 31 -3.262 32.540 15.834 1.00 65.14 H new ATOM 0 HZ1 LYS A 31 -4.122 33.608 17.814 1.00 72.03 H new ATOM 0 HZ2 LYS A 31 -2.683 32.785 18.178 1.00 72.03 H new ATOM 0 HZ3 LYS A 31 -2.677 34.476 18.020 1.00 72.03 H new ATOM 425 N CYS A 32 -0.965 33.113 10.993 1.00 21.44 N ATOM 426 CA CYS A 32 -2.108 32.994 10.096 1.00 54.04 C ATOM 427 C CYS A 32 -3.419 33.046 10.874 1.00 2.44 C ATOM 428 O CYS A 32 -3.634 32.296 11.826 1.00 11.05 O ATOM 429 CB CYS A 32 -2.026 31.691 9.300 1.00 23.51 C ATOM 430 SG CYS A 32 -3.167 31.606 7.900 1.00 1.32 S ATOM 0 H CYS A 32 -0.380 32.279 11.043 1.00 21.44 H new ATOM 0 HA CYS A 32 -2.083 33.836 9.404 1.00 54.04 H new ATOM 0 HB2 CYS A 32 -1.007 31.566 8.932 1.00 23.51 H new ATOM 0 HB3 CYS A 32 -2.228 30.855 9.970 1.00 23.51 H new ATOM 0 HG CYS A 32 -2.733 30.735 7.039 1.00 1.32 H new ATOM 436 N PRO A 33 -4.316 33.955 10.463 1.00 20.31 N ATOM 437 CA PRO A 33 -5.620 34.128 11.109 1.00 34.22 C ATOM 438 C PRO A 33 -6.553 32.948 10.857 1.00 12.23 C ATOM 439 O PRO A 33 -7.644 32.875 11.424 1.00 23.20 O ATOM 440 CB PRO A 33 -6.174 35.396 10.456 1.00 52.51 C ATOM 441 CG PRO A 33 -5.496 35.467 9.131 1.00 14.21 C ATOM 442 CD PRO A 33 -4.126 34.882 9.335 1.00 13.22 C ATOM 0 HA PRO A 33 -5.532 34.194 12.193 1.00 34.22 H new ATOM 0 HB2 PRO A 33 -7.257 35.343 10.344 1.00 52.51 H new ATOM 0 HB3 PRO A 33 -5.959 36.278 11.059 1.00 52.51 H new ATOM 0 HG2 PRO A 33 -6.051 34.907 8.378 1.00 14.21 H new ATOM 0 HG3 PRO A 33 -5.432 36.497 8.780 1.00 14.21 H new ATOM 0 HD2 PRO A 33 -3.774 34.363 8.443 1.00 13.22 H new ATOM 0 HD3 PRO A 33 -3.391 35.652 9.567 1.00 13.22 H new ATOM 450 N ASP A 34 -6.118 32.027 10.005 1.00 43.22 N ATOM 451 CA ASP A 34 -6.914 30.849 9.679 1.00 4.41 C ATOM 452 C ASP A 34 -6.581 29.692 10.616 1.00 44.50 C ATOM 453 O ASP A 34 -7.470 29.107 11.235 1.00 24.32 O ATOM 454 CB ASP A 34 -6.674 30.431 8.227 1.00 15.54 C ATOM 455 CG ASP A 34 -7.828 29.629 7.658 1.00 11.04 C ATOM 456 OD1 ASP A 34 -8.969 29.816 8.129 1.00 54.21 O ATOM 457 OD2 ASP A 34 -7.589 28.813 6.743 1.00 14.23 O ATOM 0 H ASP A 34 -5.218 32.073 9.527 1.00 43.22 H new ATOM 0 HA ASP A 34 -7.966 31.105 9.806 1.00 4.41 H new ATOM 0 HB2 ASP A 34 -6.518 31.321 7.617 1.00 15.54 H new ATOM 0 HB3 ASP A 34 -5.760 29.840 8.168 1.00 15.54 H new ATOM 462 N CYS A 35 -5.296 29.368 10.714 1.00 52.31 N ATOM 463 CA CYS A 35 -4.846 28.280 11.574 1.00 62.31 C ATOM 464 C CYS A 35 -4.011 28.813 12.734 1.00 72.12 C ATOM 465 O CYS A 35 -4.192 28.405 13.881 1.00 45.45 O ATOM 466 CB CYS A 35 -4.031 27.268 10.767 1.00 74.34 C ATOM 467 SG CYS A 35 -2.780 28.014 9.696 1.00 23.40 S ATOM 0 H CYS A 35 -4.548 29.843 10.209 1.00 52.31 H new ATOM 0 HA CYS A 35 -5.727 27.784 11.982 1.00 62.31 H new ATOM 0 HB2 CYS A 35 -3.541 26.580 11.456 1.00 74.34 H new ATOM 0 HB3 CYS A 35 -4.711 26.675 10.155 1.00 74.34 H new ATOM 0 HG CYS A 35 -3.237 28.089 8.481 1.00 23.40 H new ATOM 473 N GLY A 36 -3.095 29.726 12.426 1.00 12.45 N ATOM 474 CA GLY A 36 -2.245 30.299 13.454 1.00 41.14 C ATOM 475 C GLY A 36 -0.834 29.747 13.413 1.00 70.42 C ATOM 476 O GLY A 36 -0.109 29.807 14.405 1.00 21.23 O ATOM 0 H GLY A 36 -2.926 30.079 11.484 1.00 12.45 H new ATOM 0 HA2 GLY A 36 -2.212 31.382 13.332 1.00 41.14 H new ATOM 0 HA3 GLY A 36 -2.681 30.102 14.433 1.00 41.14 H new ATOM 480 N GLN A 37 -0.445 29.206 12.263 1.00 60.42 N ATOM 481 CA GLN A 37 0.888 28.638 12.098 1.00 30.15 C ATOM 482 C GLN A 37 1.905 29.724 11.763 1.00 13.14 C ATOM 483 O GLN A 37 1.591 30.686 11.063 1.00 71.45 O ATOM 484 CB GLN A 37 0.880 27.574 11.000 1.00 61.42 C ATOM 485 CG GLN A 37 -0.069 26.419 11.278 1.00 50.22 C ATOM 486 CD GLN A 37 0.518 25.398 12.232 1.00 12.13 C ATOM 487 OE1 GLN A 37 1.602 24.863 11.998 1.00 51.31 O ATOM 488 NE2 GLN A 37 -0.197 25.122 13.317 1.00 61.11 N ATOM 0 H GLN A 37 -1.034 29.149 11.432 1.00 60.42 H new ATOM 0 HA GLN A 37 1.177 28.174 13.041 1.00 30.15 H new ATOM 0 HB2 GLN A 37 0.603 28.041 10.055 1.00 61.42 H new ATOM 0 HB3 GLN A 37 1.890 27.182 10.878 1.00 61.42 H new ATOM 0 HG2 GLN A 37 -0.997 26.809 11.695 1.00 50.22 H new ATOM 0 HG3 GLN A 37 -0.323 25.929 10.338 1.00 50.22 H new ATOM 0 HE21 GLN A 37 -1.091 25.589 13.471 1.00 61.11 H new ATOM 0 HE22 GLN A 37 0.148 24.443 13.996 1.00 61.11 H new ATOM 497 N GLU A 38 3.124 29.564 12.269 1.00 35.54 N ATOM 498 CA GLU A 38 4.186 30.532 12.024 1.00 54.11 C ATOM 499 C GLU A 38 4.595 30.530 10.554 1.00 71.22 C ATOM 500 O GLU A 38 5.149 29.550 10.055 1.00 74.25 O ATOM 501 CB GLU A 38 5.400 30.225 12.903 1.00 34.12 C ATOM 502 CG GLU A 38 6.142 31.465 13.371 1.00 50.43 C ATOM 503 CD GLU A 38 5.706 31.921 14.750 1.00 64.20 C ATOM 504 OE1 GLU A 38 4.708 32.665 14.840 1.00 14.23 O ATOM 505 OE2 GLU A 38 6.364 31.533 15.738 1.00 13.54 O ATOM 0 H GLU A 38 3.400 28.773 12.851 1.00 35.54 H new ATOM 0 HA GLU A 38 3.805 31.522 12.276 1.00 54.11 H new ATOM 0 HB2 GLU A 38 5.073 29.657 13.774 1.00 34.12 H new ATOM 0 HB3 GLU A 38 6.088 29.588 12.348 1.00 34.12 H new ATOM 0 HG2 GLU A 38 7.213 31.261 13.382 1.00 50.43 H new ATOM 0 HG3 GLU A 38 5.979 32.272 12.657 1.00 50.43 H new ATOM 512 N ILE A 39 4.318 31.633 9.867 1.00 31.10 N ATOM 513 CA ILE A 39 4.657 31.759 8.455 1.00 24.41 C ATOM 514 C ILE A 39 5.897 32.626 8.263 1.00 60.42 C ATOM 515 O ILE A 39 5.903 33.805 8.614 1.00 12.25 O ATOM 516 CB ILE A 39 3.493 32.362 7.648 1.00 72.55 C ATOM 517 CG1 ILE A 39 2.183 31.649 7.991 1.00 71.05 C ATOM 518 CG2 ILE A 39 3.778 32.268 6.156 1.00 21.01 C ATOM 519 CD1 ILE A 39 0.977 32.229 7.286 1.00 51.25 C ATOM 0 H ILE A 39 3.860 32.452 10.265 1.00 31.10 H new ATOM 0 HA ILE A 39 4.859 30.753 8.088 1.00 24.41 H new ATOM 0 HB ILE A 39 3.393 33.414 7.914 1.00 72.55 H new ATOM 0 HG12 ILE A 39 2.274 30.594 7.731 1.00 71.05 H new ATOM 0 HG13 ILE A 39 2.023 31.699 9.068 1.00 71.05 H new ATOM 0 HG21 ILE A 39 2.946 32.698 5.599 1.00 21.01 H new ATOM 0 HG22 ILE A 39 4.692 32.816 5.925 1.00 21.01 H new ATOM 0 HG23 ILE A 39 3.901 31.222 5.874 1.00 21.01 H new ATOM 0 HD11 ILE A 39 0.084 31.675 7.576 1.00 51.25 H new ATOM 0 HD12 ILE A 39 0.861 33.276 7.566 1.00 51.25 H new ATOM 0 HD13 ILE A 39 1.115 32.155 6.207 1.00 51.25 H new ATOM 531 N SER A 40 6.946 32.033 7.701 1.00 74.14 N ATOM 532 CA SER A 40 8.193 32.750 7.463 1.00 54.43 C ATOM 533 C SER A 40 8.363 33.068 5.980 1.00 35.41 C ATOM 534 O SER A 40 8.560 32.170 5.161 1.00 54.23 O ATOM 535 CB SER A 40 9.382 31.927 7.959 1.00 23.53 C ATOM 536 OG SER A 40 9.182 31.495 9.294 1.00 21.11 O ATOM 0 H SER A 40 6.957 31.058 7.402 1.00 74.14 H new ATOM 0 HA SER A 40 8.154 33.689 8.016 1.00 54.43 H new ATOM 0 HB2 SER A 40 9.525 31.062 7.311 1.00 23.53 H new ATOM 0 HB3 SER A 40 10.292 32.524 7.899 1.00 23.53 H new ATOM 0 HG SER A 40 10.013 31.110 9.641 1.00 21.11 H new ATOM 542 N ARG A 41 8.284 34.351 5.643 1.00 25.14 N ATOM 543 CA ARG A 41 8.428 34.788 4.260 1.00 61.21 C ATOM 544 C ARG A 41 9.668 35.661 4.092 1.00 41.04 C ATOM 545 O ARG A 41 9.849 36.645 4.810 1.00 32.11 O ATOM 546 CB ARG A 41 7.184 35.559 3.814 1.00 21.44 C ATOM 547 CG ARG A 41 5.907 34.736 3.865 1.00 62.33 C ATOM 548 CD ARG A 41 4.753 35.455 3.184 1.00 5.30 C ATOM 549 NE ARG A 41 4.531 36.786 3.744 1.00 23.42 N ATOM 550 CZ ARG A 41 3.490 37.550 3.433 1.00 61.41 C ATOM 551 NH1 ARG A 41 2.580 37.117 2.571 1.00 44.01 N ATOM 552 NH2 ARG A 41 3.357 38.749 3.985 1.00 62.02 N ATOM 0 H ARG A 41 8.121 35.106 6.309 1.00 25.14 H new ATOM 0 HA ARG A 41 8.541 33.902 3.635 1.00 61.21 H new ATOM 0 HB2 ARG A 41 7.065 36.438 4.447 1.00 21.44 H new ATOM 0 HB3 ARG A 41 7.335 35.918 2.796 1.00 21.44 H new ATOM 0 HG2 ARG A 41 6.074 33.774 3.381 1.00 62.33 H new ATOM 0 HG3 ARG A 41 5.647 34.530 4.903 1.00 62.33 H new ATOM 0 HD2 ARG A 41 4.958 35.540 2.117 1.00 5.30 H new ATOM 0 HD3 ARG A 41 3.844 34.862 3.288 1.00 5.30 H new ATOM 0 HE ARG A 41 5.213 37.148 4.410 1.00 23.42 H new ATOM 0 HH11 ARG A 41 2.679 36.195 2.145 1.00 44.01 H new ATOM 0 HH12 ARG A 41 1.781 37.706 2.334 1.00 44.01 H new ATOM 0 HH21 ARG A 41 4.055 39.085 4.649 1.00 62.02 H new ATOM 0 HH22 ARG A 41 2.557 39.335 3.745 1.00 62.02 H new ATOM 566 N CYS A 42 10.518 35.294 3.139 1.00 5.33 N ATOM 567 CA CYS A 42 11.742 36.043 2.877 1.00 4.33 C ATOM 568 C CYS A 42 11.423 37.447 2.373 1.00 65.13 C ATOM 569 O CYS A 42 10.298 37.729 1.961 1.00 20.44 O ATOM 570 CB CYS A 42 12.608 35.305 1.855 1.00 12.11 C ATOM 571 SG CYS A 42 14.377 35.646 2.003 1.00 64.13 S ATOM 0 H CYS A 42 10.382 34.483 2.535 1.00 5.33 H new ATOM 0 HA CYS A 42 12.293 36.129 3.813 1.00 4.33 H new ATOM 0 HB2 CYS A 42 12.445 34.233 1.964 1.00 12.11 H new ATOM 0 HB3 CYS A 42 12.279 35.577 0.852 1.00 12.11 H new ATOM 0 HG CYS A 42 14.972 35.341 0.888 1.00 64.13 H new ATOM 577 N SER A 43 12.421 38.324 2.409 1.00 44.11 N ATOM 578 CA SER A 43 12.246 39.700 1.960 1.00 11.55 C ATOM 579 C SER A 43 11.614 39.743 0.573 1.00 52.25 C ATOM 580 O SER A 43 10.830 40.641 0.261 1.00 24.52 O ATOM 581 CB SER A 43 13.591 40.429 1.943 1.00 0.13 C ATOM 582 OG SER A 43 14.032 40.716 3.259 1.00 64.01 O ATOM 0 H SER A 43 13.359 38.106 2.745 1.00 44.11 H new ATOM 0 HA SER A 43 11.578 40.202 2.660 1.00 11.55 H new ATOM 0 HB2 SER A 43 14.334 39.816 1.433 1.00 0.13 H new ATOM 0 HB3 SER A 43 13.499 41.356 1.377 1.00 0.13 H new ATOM 0 HG SER A 43 14.894 41.180 3.221 1.00 64.01 H new ATOM 588 N LYS A 44 11.960 38.766 -0.259 1.00 10.05 N ATOM 589 CA LYS A 44 11.427 38.689 -1.614 1.00 22.34 C ATOM 590 C LYS A 44 9.903 38.741 -1.603 1.00 12.23 C ATOM 591 O LYS A 44 9.282 39.206 -2.559 1.00 54.21 O ATOM 592 CB LYS A 44 11.899 37.403 -2.297 1.00 30.05 C ATOM 593 CG LYS A 44 13.383 37.396 -2.621 1.00 32.31 C ATOM 594 CD LYS A 44 13.696 38.278 -3.817 1.00 44.52 C ATOM 595 CE LYS A 44 15.191 38.330 -4.095 1.00 71.04 C ATOM 596 NZ LYS A 44 15.626 37.224 -4.993 1.00 4.23 N ATOM 0 H LYS A 44 12.608 38.016 -0.018 1.00 10.05 H new ATOM 0 HA LYS A 44 11.798 39.548 -2.173 1.00 22.34 H new ATOM 0 HB2 LYS A 44 11.673 36.554 -1.651 1.00 30.05 H new ATOM 0 HB3 LYS A 44 11.334 37.262 -3.218 1.00 30.05 H new ATOM 0 HG2 LYS A 44 13.947 37.742 -1.755 1.00 32.31 H new ATOM 0 HG3 LYS A 44 13.707 36.376 -2.825 1.00 32.31 H new ATOM 0 HD2 LYS A 44 13.174 37.900 -4.696 1.00 44.52 H new ATOM 0 HD3 LYS A 44 13.323 39.286 -3.635 1.00 44.52 H new ATOM 0 HE2 LYS A 44 15.443 39.288 -4.550 1.00 71.04 H new ATOM 0 HE3 LYS A 44 15.738 38.270 -3.154 1.00 71.04 H new ATOM 0 HZ1 LYS A 44 16.650 37.294 -5.159 1.00 4.23 H new ATOM 0 HZ2 LYS A 44 15.409 36.310 -4.548 1.00 4.23 H new ATOM 0 HZ3 LYS A 44 15.123 37.295 -5.900 1.00 4.23 H new ATOM 610 N CYS A 45 9.307 38.263 -0.516 1.00 11.51 N ATOM 611 CA CYS A 45 7.855 38.257 -0.381 1.00 35.13 C ATOM 612 C CYS A 45 7.277 39.643 -0.647 1.00 43.23 C ATOM 613 O CYS A 45 6.118 39.779 -1.039 1.00 42.12 O ATOM 614 CB CYS A 45 7.454 37.785 1.018 1.00 72.54 C ATOM 615 SG CYS A 45 7.561 39.066 2.289 1.00 53.25 S ATOM 0 H CYS A 45 9.807 37.875 0.284 1.00 11.51 H new ATOM 0 HA CYS A 45 7.450 37.566 -1.121 1.00 35.13 H new ATOM 0 HB2 CYS A 45 6.432 37.407 0.983 1.00 72.54 H new ATOM 0 HB3 CYS A 45 8.093 36.950 1.305 1.00 72.54 H new ATOM 0 HG CYS A 45 8.777 39.125 2.744 1.00 53.25 H new ATOM 621 N ARG A 46 8.093 40.670 -0.430 1.00 61.24 N ATOM 622 CA ARG A 46 7.663 42.046 -0.644 1.00 54.24 C ATOM 623 C ARG A 46 6.992 42.201 -2.006 1.00 63.34 C ATOM 624 O ARG A 46 6.046 42.972 -2.161 1.00 14.51 O ATOM 625 CB ARG A 46 8.856 42.998 -0.540 1.00 55.21 C ATOM 626 CG ARG A 46 9.314 43.246 0.888 1.00 64.44 C ATOM 627 CD ARG A 46 10.535 44.152 0.931 1.00 30.54 C ATOM 628 NE ARG A 46 10.205 45.531 0.585 1.00 42.42 N ATOM 629 CZ ARG A 46 11.116 46.457 0.305 1.00 23.32 C ATOM 630 NH1 ARG A 46 12.406 46.151 0.331 1.00 62.22 N ATOM 631 NH2 ARG A 46 10.738 47.691 -0.001 1.00 72.04 N ATOM 0 H ARG A 46 9.055 40.574 -0.106 1.00 61.24 H new ATOM 0 HA ARG A 46 6.938 42.298 0.130 1.00 54.24 H new ATOM 0 HB2 ARG A 46 9.688 42.589 -1.114 1.00 55.21 H new ATOM 0 HB3 ARG A 46 8.591 43.951 -0.998 1.00 55.21 H new ATOM 0 HG2 ARG A 46 8.503 43.699 1.458 1.00 64.44 H new ATOM 0 HG3 ARG A 46 9.548 42.295 1.367 1.00 64.44 H new ATOM 0 HD2 ARG A 46 10.973 44.123 1.929 1.00 30.54 H new ATOM 0 HD3 ARG A 46 11.290 43.776 0.241 1.00 30.54 H new ATOM 0 HE ARG A 46 9.221 45.799 0.557 1.00 42.42 H new ATOM 0 HH11 ARG A 46 12.701 45.203 0.566 1.00 62.22 H new ATOM 0 HH12 ARG A 46 13.104 46.863 0.116 1.00 62.22 H new ATOM 0 HH21 ARG A 46 9.747 47.930 -0.022 1.00 72.04 H new ATOM 0 HH22 ARG A 46 11.439 48.401 -0.216 1.00 72.04 H new ATOM 645 N LYS A 47 7.490 41.462 -2.992 1.00 62.22 N ATOM 646 CA LYS A 47 6.940 41.515 -4.342 1.00 24.04 C ATOM 647 C LYS A 47 5.709 40.623 -4.463 1.00 12.32 C ATOM 648 O LYS A 47 4.772 40.941 -5.195 1.00 13.25 O ATOM 649 CB LYS A 47 7.997 41.085 -5.362 1.00 53.11 C ATOM 650 CG LYS A 47 9.187 42.025 -5.438 1.00 3.31 C ATOM 651 CD LYS A 47 8.794 43.379 -6.005 1.00 74.10 C ATOM 652 CE LYS A 47 9.982 44.327 -6.059 1.00 55.24 C ATOM 653 NZ LYS A 47 9.727 45.485 -6.961 1.00 75.52 N ATOM 0 H LYS A 47 8.274 40.819 -2.881 1.00 62.22 H new ATOM 0 HA LYS A 47 6.643 42.544 -4.547 1.00 24.04 H new ATOM 0 HB2 LYS A 47 8.350 40.086 -5.108 1.00 53.11 H new ATOM 0 HB3 LYS A 47 7.534 41.018 -6.346 1.00 53.11 H new ATOM 0 HG2 LYS A 47 9.612 42.156 -4.443 1.00 3.31 H new ATOM 0 HG3 LYS A 47 9.964 41.581 -6.061 1.00 3.31 H new ATOM 0 HD2 LYS A 47 8.384 43.250 -7.007 1.00 74.10 H new ATOM 0 HD3 LYS A 47 8.006 43.816 -5.392 1.00 74.10 H new ATOM 0 HE2 LYS A 47 10.203 44.690 -5.055 1.00 55.24 H new ATOM 0 HE3 LYS A 47 10.863 43.786 -6.403 1.00 55.24 H new ATOM 0 HZ1 LYS A 47 10.560 46.108 -6.971 1.00 75.52 H new ATOM 0 HZ2 LYS A 47 9.541 45.140 -7.924 1.00 75.52 H new ATOM 0 HZ3 LYS A 47 8.901 46.017 -6.618 1.00 75.52 H new ATOM 667 N GLN A 48 5.718 39.508 -3.740 1.00 72.00 N ATOM 668 CA GLN A 48 4.600 38.572 -3.767 1.00 63.31 C ATOM 669 C GLN A 48 3.477 39.038 -2.846 1.00 62.24 C ATOM 670 O GLN A 48 2.444 38.379 -2.729 1.00 52.32 O ATOM 671 CB GLN A 48 5.068 37.175 -3.354 1.00 74.14 C ATOM 672 CG GLN A 48 6.204 36.636 -4.209 1.00 13.31 C ATOM 673 CD GLN A 48 5.711 35.833 -5.396 1.00 73.21 C ATOM 674 OE1 GLN A 48 4.531 35.492 -5.483 1.00 33.44 O ATOM 675 NE2 GLN A 48 6.614 35.526 -6.320 1.00 20.13 N ATOM 0 H GLN A 48 6.486 39.231 -3.129 1.00 72.00 H new ATOM 0 HA GLN A 48 4.216 38.533 -4.786 1.00 63.31 H new ATOM 0 HB2 GLN A 48 5.389 37.202 -2.313 1.00 74.14 H new ATOM 0 HB3 GLN A 48 4.224 36.487 -3.410 1.00 74.14 H new ATOM 0 HG2 GLN A 48 6.812 37.468 -4.565 1.00 13.31 H new ATOM 0 HG3 GLN A 48 6.850 36.009 -3.594 1.00 13.31 H new ATOM 0 HE21 GLN A 48 7.582 35.829 -6.208 1.00 20.13 H new ATOM 0 HE22 GLN A 48 6.340 34.987 -7.142 1.00 20.13 H new ATOM 684 N SER A 49 3.687 40.177 -2.195 1.00 23.04 N ATOM 685 CA SER A 49 2.694 40.729 -1.281 1.00 2.13 C ATOM 686 C SER A 49 1.347 40.893 -1.977 1.00 52.23 C ATOM 687 O SER A 49 0.294 40.743 -1.359 1.00 71.21 O ATOM 688 CB SER A 49 3.167 42.078 -0.735 1.00 14.00 C ATOM 689 OG SER A 49 4.106 41.904 0.311 1.00 4.02 O ATOM 0 H SER A 49 4.536 40.736 -2.283 1.00 23.04 H new ATOM 0 HA SER A 49 2.572 40.032 -0.452 1.00 2.13 H new ATOM 0 HB2 SER A 49 3.617 42.661 -1.538 1.00 14.00 H new ATOM 0 HB3 SER A 49 2.312 42.646 -0.369 1.00 14.00 H new ATOM 0 HG SER A 49 4.793 41.264 0.031 1.00 4.02 H new ATOM 695 N ASN A 50 1.389 41.203 -3.269 1.00 64.01 N ATOM 696 CA ASN A 50 0.172 41.388 -4.051 1.00 45.52 C ATOM 697 C ASN A 50 -0.758 40.189 -3.902 1.00 14.04 C ATOM 698 O ASN A 50 -1.982 40.334 -3.907 1.00 24.00 O ATOM 699 CB ASN A 50 0.517 41.600 -5.527 1.00 20.02 C ATOM 700 CG ASN A 50 -0.712 41.585 -6.415 1.00 62.23 C ATOM 701 OD1 ASN A 50 -1.660 42.338 -6.195 1.00 51.41 O ATOM 702 ND2 ASN A 50 -0.700 40.724 -7.426 1.00 73.41 N ATOM 0 H ASN A 50 2.253 41.331 -3.796 1.00 64.01 H new ATOM 0 HA ASN A 50 -0.342 42.272 -3.674 1.00 45.52 H new ATOM 0 HB2 ASN A 50 1.035 42.552 -5.643 1.00 20.02 H new ATOM 0 HB3 ASN A 50 1.206 40.821 -5.852 1.00 20.02 H new ATOM 0 HD21 ASN A 50 -1.499 40.668 -8.058 1.00 73.41 H new ATOM 0 HD22 ASN A 50 0.108 40.118 -7.571 1.00 73.41 H new ATOM 709 N LEU A 51 -0.171 39.005 -3.768 1.00 35.14 N ATOM 710 CA LEU A 51 -0.948 37.779 -3.616 1.00 3.15 C ATOM 711 C LEU A 51 -0.141 36.711 -2.883 1.00 53.32 C ATOM 712 O LEU A 51 0.950 36.338 -3.315 1.00 35.40 O ATOM 713 CB LEU A 51 -1.384 37.255 -4.985 1.00 10.22 C ATOM 714 CG LEU A 51 -2.650 36.397 -5.003 1.00 44.31 C ATOM 715 CD1 LEU A 51 -2.437 35.115 -4.214 1.00 23.11 C ATOM 716 CD2 LEU A 51 -3.831 37.178 -4.447 1.00 13.13 C ATOM 0 H LEU A 51 0.840 38.867 -3.761 1.00 35.14 H new ATOM 0 HA LEU A 51 -1.833 38.010 -3.024 1.00 3.15 H new ATOM 0 HB2 LEU A 51 -1.538 38.108 -5.646 1.00 10.22 H new ATOM 0 HB3 LEU A 51 -0.566 36.669 -5.405 1.00 10.22 H new ATOM 0 HG LEU A 51 -2.871 36.130 -6.037 1.00 44.31 H new ATOM 0 HD11 LEU A 51 -3.348 34.517 -4.238 1.00 23.11 H new ATOM 0 HD12 LEU A 51 -1.619 34.547 -4.657 1.00 23.11 H new ATOM 0 HD13 LEU A 51 -2.191 35.360 -3.181 1.00 23.11 H new ATOM 0 HD21 LEU A 51 -4.723 36.552 -4.467 1.00 13.13 H new ATOM 0 HD22 LEU A 51 -3.620 37.475 -3.420 1.00 13.13 H new ATOM 0 HD23 LEU A 51 -3.998 38.067 -5.055 1.00 13.13 H new ATOM 728 N TYR A 52 -0.686 36.223 -1.775 1.00 31.34 N ATOM 729 CA TYR A 52 -0.017 35.198 -0.982 1.00 74.30 C ATOM 730 C TYR A 52 -0.969 34.048 -0.664 1.00 2.22 C ATOM 731 O TYR A 52 -2.167 34.129 -0.931 1.00 32.30 O ATOM 732 CB TYR A 52 0.525 35.800 0.315 1.00 31.54 C ATOM 733 CG TYR A 52 -0.534 36.010 1.374 1.00 3.21 C ATOM 734 CD1 TYR A 52 -1.575 36.908 1.175 1.00 40.23 C ATOM 735 CD2 TYR A 52 -0.493 35.310 2.574 1.00 51.22 C ATOM 736 CE1 TYR A 52 -2.544 37.104 2.140 1.00 42.23 C ATOM 737 CE2 TYR A 52 -1.459 35.499 3.544 1.00 65.21 C ATOM 738 CZ TYR A 52 -2.481 36.397 3.322 1.00 14.24 C ATOM 739 OH TYR A 52 -3.445 36.589 4.286 1.00 74.45 O ATOM 0 H TYR A 52 -1.589 36.520 -1.405 1.00 31.34 H new ATOM 0 HA TYR A 52 0.815 34.806 -1.568 1.00 74.30 H new ATOM 0 HB2 TYR A 52 1.300 35.146 0.713 1.00 31.54 H new ATOM 0 HB3 TYR A 52 0.998 36.756 0.092 1.00 31.54 H new ATOM 0 HD1 TYR A 52 -1.628 37.463 0.250 1.00 40.23 H new ATOM 0 HD2 TYR A 52 0.307 34.607 2.751 1.00 51.22 H new ATOM 0 HE1 TYR A 52 -3.346 37.807 1.970 1.00 42.23 H new ATOM 0 HE2 TYR A 52 -1.413 34.946 4.471 1.00 65.21 H new ATOM 0 HH TYR A 52 -3.256 36.014 5.057 1.00 74.45 H new ATOM 749 N GLU A 53 -0.424 32.979 -0.091 1.00 13.43 N ATOM 750 CA GLU A 53 -1.224 31.813 0.264 1.00 31.11 C ATOM 751 C GLU A 53 -0.537 30.992 1.352 1.00 41.51 C ATOM 752 O GLU A 53 0.616 30.585 1.202 1.00 74.32 O ATOM 753 CB GLU A 53 -1.470 30.941 -0.969 1.00 42.11 C ATOM 754 CG GLU A 53 -2.208 29.649 -0.664 1.00 33.25 C ATOM 755 CD GLU A 53 -2.231 28.697 -1.843 1.00 63.35 C ATOM 756 OE1 GLU A 53 -1.869 29.125 -2.959 1.00 54.13 O ATOM 757 OE2 GLU A 53 -2.610 27.522 -1.650 1.00 43.43 O ATOM 0 H GLU A 53 0.567 32.897 0.137 1.00 13.43 H new ATOM 0 HA GLU A 53 -2.181 32.165 0.648 1.00 31.11 H new ATOM 0 HB2 GLU A 53 -2.043 31.513 -1.699 1.00 42.11 H new ATOM 0 HB3 GLU A 53 -0.512 30.702 -1.431 1.00 42.11 H new ATOM 0 HG2 GLU A 53 -1.735 29.157 0.186 1.00 33.25 H new ATOM 0 HG3 GLU A 53 -3.231 29.881 -0.369 1.00 33.25 H new ATOM 764 N CYS A 54 -1.252 30.755 2.446 1.00 42.21 N ATOM 765 CA CYS A 54 -0.711 29.985 3.560 1.00 32.33 C ATOM 766 C CYS A 54 -0.470 28.535 3.152 1.00 5.05 C ATOM 767 O CYS A 54 -1.401 27.778 2.879 1.00 20.44 O ATOM 768 CB CYS A 54 -1.665 30.039 4.755 1.00 64.11 C ATOM 769 SG CYS A 54 -1.025 29.242 6.247 1.00 40.04 S ATOM 0 H CYS A 54 -2.207 31.085 2.585 1.00 42.21 H new ATOM 0 HA CYS A 54 0.244 30.427 3.846 1.00 32.33 H new ATOM 0 HB2 CYS A 54 -1.889 31.082 4.981 1.00 64.11 H new ATOM 0 HB3 CYS A 54 -2.606 29.564 4.477 1.00 64.11 H new ATOM 0 HG CYS A 54 0.267 29.128 6.158 1.00 40.04 H new ATOM 775 N PRO A 55 0.811 28.138 3.108 1.00 50.31 N ATOM 776 CA PRO A 55 1.205 26.777 2.733 1.00 44.10 C ATOM 777 C PRO A 55 0.822 25.750 3.793 1.00 73.25 C ATOM 778 O PRO A 55 0.884 24.544 3.553 1.00 61.22 O ATOM 779 CB PRO A 55 2.728 26.871 2.606 1.00 11.21 C ATOM 780 CG PRO A 55 3.112 28.009 3.488 1.00 71.02 C ATOM 781 CD PRO A 55 1.972 28.988 3.421 1.00 64.23 C ATOM 0 HA PRO A 55 0.707 26.445 1.822 1.00 44.10 H new ATOM 0 HB2 PRO A 55 3.209 25.945 2.922 1.00 11.21 H new ATOM 0 HB3 PRO A 55 3.029 27.051 1.574 1.00 11.21 H new ATOM 0 HG2 PRO A 55 3.277 27.671 4.511 1.00 71.02 H new ATOM 0 HG3 PRO A 55 4.041 28.468 3.150 1.00 71.02 H new ATOM 0 HD2 PRO A 55 1.840 29.517 4.365 1.00 64.23 H new ATOM 0 HD3 PRO A 55 2.136 29.744 2.653 1.00 64.23 H new ATOM 789 N ASP A 56 0.424 26.235 4.964 1.00 65.13 N ATOM 790 CA ASP A 56 0.029 25.358 6.060 1.00 51.21 C ATOM 791 C ASP A 56 -1.404 24.868 5.874 1.00 64.24 C ATOM 792 O ASP A 56 -1.656 23.663 5.824 1.00 14.43 O ATOM 793 CB ASP A 56 0.162 26.087 7.398 1.00 54.53 C ATOM 794 CG ASP A 56 1.441 26.896 7.492 1.00 54.00 C ATOM 795 OD1 ASP A 56 1.364 28.088 7.856 1.00 13.33 O ATOM 796 OD2 ASP A 56 2.518 26.336 7.202 1.00 5.33 O ATOM 0 H ASP A 56 0.366 27.230 5.179 1.00 65.13 H new ATOM 0 HA ASP A 56 0.693 24.494 6.059 1.00 51.21 H new ATOM 0 HB2 ASP A 56 -0.694 26.748 7.535 1.00 54.53 H new ATOM 0 HB3 ASP A 56 0.135 25.359 8.209 1.00 54.53 H new ATOM 801 N CYS A 57 -2.337 25.808 5.772 1.00 24.20 N ATOM 802 CA CYS A 57 -3.745 25.471 5.593 1.00 4.42 C ATOM 803 C CYS A 57 -4.206 25.797 4.176 1.00 3.13 C ATOM 804 O CYS A 57 -5.395 25.990 3.929 1.00 52.24 O ATOM 805 CB CYS A 57 -4.604 26.227 6.608 1.00 23.54 C ATOM 806 SG CYS A 57 -4.444 28.025 6.518 1.00 51.34 S ATOM 0 H CYS A 57 -2.144 26.809 5.810 1.00 24.20 H new ATOM 0 HA CYS A 57 -3.861 24.399 5.756 1.00 4.42 H new ATOM 0 HB2 CYS A 57 -5.649 25.958 6.455 1.00 23.54 H new ATOM 0 HB3 CYS A 57 -4.334 25.899 7.612 1.00 23.54 H new ATOM 0 HG CYS A 57 -3.186 28.346 6.447 1.00 51.34 H new ATOM 812 N GLY A 58 -3.255 25.858 3.249 1.00 4.21 N ATOM 813 CA GLY A 58 -3.583 26.163 1.869 1.00 62.23 C ATOM 814 C GLY A 58 -4.588 27.291 1.747 1.00 33.41 C ATOM 815 O GLY A 58 -5.494 27.237 0.915 1.00 14.13 O ATOM 0 H GLY A 58 -2.263 25.702 3.429 1.00 4.21 H new ATOM 0 HA2 GLY A 58 -2.673 26.432 1.334 1.00 62.23 H new ATOM 0 HA3 GLY A 58 -3.983 25.270 1.388 1.00 62.23 H new ATOM 819 N PHE A 59 -4.430 28.314 2.579 1.00 12.45 N ATOM 820 CA PHE A 59 -5.333 29.459 2.563 1.00 15.14 C ATOM 821 C PHE A 59 -4.846 30.523 1.584 1.00 73.43 C ATOM 822 O PHE A 59 -3.875 31.230 1.851 1.00 33.31 O ATOM 823 CB PHE A 59 -5.455 30.059 3.966 1.00 55.03 C ATOM 824 CG PHE A 59 -6.197 31.365 3.997 1.00 45.15 C ATOM 825 CD1 PHE A 59 -7.404 31.508 3.331 1.00 24.33 C ATOM 826 CD2 PHE A 59 -5.686 32.450 4.691 1.00 14.01 C ATOM 827 CE1 PHE A 59 -8.087 32.709 3.357 1.00 30.35 C ATOM 828 CE2 PHE A 59 -6.366 33.654 4.721 1.00 24.52 C ATOM 829 CZ PHE A 59 -7.568 33.783 4.054 1.00 31.53 C ATOM 0 H PHE A 59 -3.685 28.374 3.273 1.00 12.45 H new ATOM 0 HA PHE A 59 -6.313 29.112 2.237 1.00 15.14 H new ATOM 0 HB2 PHE A 59 -5.964 29.346 4.615 1.00 55.03 H new ATOM 0 HB3 PHE A 59 -4.456 30.208 4.377 1.00 55.03 H new ATOM 0 HD1 PHE A 59 -7.815 30.671 2.786 1.00 24.33 H new ATOM 0 HD2 PHE A 59 -4.746 32.354 5.214 1.00 14.01 H new ATOM 0 HE1 PHE A 59 -9.026 32.808 2.833 1.00 30.35 H new ATOM 0 HE2 PHE A 59 -5.957 34.492 5.266 1.00 24.52 H new ATOM 0 HZ PHE A 59 -8.102 34.722 4.077 1.00 31.53 H new ATOM 839 N MET A 60 -5.528 30.629 0.448 1.00 61.33 N ATOM 840 CA MET A 60 -5.165 31.606 -0.572 1.00 73.12 C ATOM 841 C MET A 60 -5.771 32.970 -0.258 1.00 3.25 C ATOM 842 O MET A 60 -6.989 33.114 -0.169 1.00 33.31 O ATOM 843 CB MET A 60 -5.632 31.134 -1.950 1.00 60.55 C ATOM 844 CG MET A 60 -5.095 29.765 -2.338 1.00 0.21 C ATOM 845 SD MET A 60 -6.264 28.815 -3.329 1.00 40.40 S ATOM 846 CE MET A 60 -5.806 29.333 -4.981 1.00 64.14 C ATOM 0 H MET A 60 -6.334 30.051 0.211 1.00 61.33 H new ATOM 0 HA MET A 60 -4.079 31.702 -0.577 1.00 73.12 H new ATOM 0 HB2 MET A 60 -6.722 31.105 -1.965 1.00 60.55 H new ATOM 0 HB3 MET A 60 -5.322 31.863 -2.699 1.00 60.55 H new ATOM 0 HG2 MET A 60 -4.167 29.888 -2.897 1.00 0.21 H new ATOM 0 HG3 MET A 60 -4.851 29.205 -1.435 1.00 0.21 H new ATOM 0 HE1 MET A 60 -6.442 28.830 -5.709 1.00 64.14 H new ATOM 0 HE2 MET A 60 -5.933 30.412 -5.072 1.00 64.14 H new ATOM 0 HE3 MET A 60 -4.764 29.073 -5.168 1.00 64.14 H new ATOM 856 N GLY A 61 -4.911 33.970 -0.089 1.00 45.12 N ATOM 857 CA GLY A 61 -5.380 35.309 0.214 1.00 10.43 C ATOM 858 C GLY A 61 -4.708 36.367 -0.639 1.00 61.41 C ATOM 859 O GLY A 61 -3.807 36.078 -1.427 1.00 52.34 O ATOM 0 H GLY A 61 -3.898 33.876 -0.157 1.00 45.12 H new ATOM 0 HA2 GLY A 61 -6.458 35.356 0.062 1.00 10.43 H new ATOM 0 HA3 GLY A 61 -5.197 35.525 1.266 1.00 10.43 H new ATOM 863 N PRO A 62 -5.150 37.624 -0.487 1.00 64.13 N ATOM 864 CA PRO A 62 -4.599 38.753 -1.243 1.00 72.00 C ATOM 865 C PRO A 62 -3.176 39.097 -0.817 1.00 12.34 C ATOM 866 O PRO A 62 -2.625 40.119 -1.227 1.00 61.51 O ATOM 867 CB PRO A 62 -5.551 39.903 -0.906 1.00 55.22 C ATOM 868 CG PRO A 62 -6.129 39.541 0.418 1.00 12.13 C ATOM 869 CD PRO A 62 -6.220 38.040 0.434 1.00 11.22 C ATOM 0 HA PRO A 62 -4.531 38.536 -2.309 1.00 72.00 H new ATOM 0 HB2 PRO A 62 -5.021 40.855 -0.860 1.00 55.22 H new ATOM 0 HB3 PRO A 62 -6.329 40.007 -1.662 1.00 55.22 H new ATOM 0 HG2 PRO A 62 -5.499 39.902 1.231 1.00 12.13 H new ATOM 0 HG3 PRO A 62 -7.112 39.993 0.551 1.00 12.13 H new ATOM 0 HD2 PRO A 62 -6.067 37.639 1.436 1.00 11.22 H new ATOM 0 HD3 PRO A 62 -7.197 37.693 0.098 1.00 11.22 H new