USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=19 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 157:sc= 0.465 USER MOD Set 1.2: A 35 CYS SG : rot -102:sc= 0.55 USER MOD Set 1.3: A 54 CYS SG : rot 17:sc= 0.866 USER MOD Set 1.4: A 57 CYS SG : rot -46:sc= 1.08 USER MOD Set 2.1: A 15 CYS SG : rot -160:sc= -0.168 USER MOD Set 2.2: A 45 CYS SG : rot 106:sc= -0.861 USER MOD Single : A 13 HIS : no HE2:sc= -0.0582 X(o=-0.058,f=-0.4) USER MOD Single : A 14 GLN : amide:sc= -0.0533 X(o=-0.053,f=0) USER MOD Single : A 17 SER OG : rot -130:sc= 0 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.297 X(o=-0.3,f=0.0047) 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+ -159:sc= -0.0352 (180deg=-0.256) USER MOD Single : A 37 GLN : amide:sc= -0.0285 K(o=-0.028,f=-1.4!) USER MOD Single : A 40 SER OG : rot -150:sc= 0 USER MOD Single : A 42 CYS SG : rot -160:sc= -1.87 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0956 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0119) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0.0645 USER MOD Single : A 50 ASN : amide:sc= -0.282 K(o=-0.28,f=-1.1) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 162:sc= -0.0162 (180deg=-0.51) USER MOD ----------------------------------------------------------------- ATOM 162 N HIS A 13 11.054 26.891 5.596 1.00 13.24 N ATOM 163 CA HIS A 13 10.894 28.338 5.687 1.00 42.32 C ATOM 164 C HIS A 13 11.460 29.026 4.448 1.00 75.45 C ATOM 165 O HIS A 13 12.675 29.096 4.266 1.00 33.31 O ATOM 166 CB HIS A 13 11.587 28.872 6.941 1.00 62.31 C ATOM 167 CG HIS A 13 10.869 28.534 8.211 1.00 4.23 C ATOM 168 ND1 HIS A 13 11.512 28.385 9.422 1.00 0.52 N ATOM 169 CD2 HIS A 13 9.556 28.318 8.455 1.00 34.03 C ATOM 170 CE1 HIS A 13 10.625 28.091 10.356 1.00 71.43 C ATOM 171 NE2 HIS A 13 9.430 28.044 9.795 1.00 11.10 N ATOM 0 HA HIS A 13 9.828 28.557 5.749 1.00 42.32 H new ATOM 0 HB2 HIS A 13 12.599 28.469 6.987 1.00 62.31 H new ATOM 0 HB3 HIS A 13 11.679 29.955 6.862 1.00 62.31 H new ATOM 0 HD1 HIS A 13 12.516 28.486 9.573 1.00 0.52 H new ATOM 0 HD2 HIS A 13 8.756 28.354 7.731 1.00 34.03 H new ATOM 0 HE1 HIS A 13 10.840 27.919 11.400 1.00 71.43 H new ATOM 179 N GLN A 14 10.570 29.530 3.599 1.00 72.13 N ATOM 180 CA GLN A 14 10.981 30.210 2.376 1.00 21.02 C ATOM 181 C GLN A 14 10.024 31.348 2.038 1.00 74.23 C ATOM 182 O GLN A 14 8.945 31.460 2.623 1.00 65.54 O ATOM 183 CB GLN A 14 11.045 29.219 1.213 1.00 25.30 C ATOM 184 CG GLN A 14 12.436 28.656 0.969 1.00 5.04 C ATOM 185 CD GLN A 14 12.415 27.186 0.599 1.00 11.11 C ATOM 186 OE1 GLN A 14 12.840 26.802 -0.491 1.00 2.41 O ATOM 187 NE2 GLN A 14 11.918 26.354 1.507 1.00 61.12 N ATOM 0 H GLN A 14 9.560 29.480 3.735 1.00 72.13 H new ATOM 0 HA GLN A 14 11.973 30.631 2.540 1.00 21.02 H new ATOM 0 HB2 GLN A 14 10.358 28.396 1.410 1.00 25.30 H new ATOM 0 HB3 GLN A 14 10.698 29.713 0.306 1.00 25.30 H new ATOM 0 HG2 GLN A 14 12.917 29.221 0.170 1.00 5.04 H new ATOM 0 HG3 GLN A 14 13.041 28.792 1.865 1.00 5.04 H new ATOM 0 HE21 GLN A 14 11.577 26.716 2.398 1.00 61.12 H new ATOM 0 HE22 GLN A 14 11.878 25.353 1.314 1.00 61.12 H new ATOM 196 N CYS A 15 10.424 32.190 1.091 1.00 22.55 N ATOM 197 CA CYS A 15 9.602 33.320 0.676 1.00 52.32 C ATOM 198 C CYS A 15 8.326 32.842 -0.010 1.00 23.20 C ATOM 199 O CYS A 15 8.370 32.005 -0.911 1.00 60.55 O ATOM 200 CB CYS A 15 10.390 34.232 -0.265 1.00 41.24 C ATOM 201 SG CYS A 15 9.753 35.922 -0.362 1.00 32.51 S ATOM 0 H CYS A 15 11.313 32.111 0.597 1.00 22.55 H new ATOM 0 HA CYS A 15 9.325 33.882 1.568 1.00 52.32 H new ATOM 0 HB2 CYS A 15 11.429 34.265 0.064 1.00 41.24 H new ATOM 0 HB3 CYS A 15 10.386 33.796 -1.264 1.00 41.24 H new ATOM 0 HG CYS A 15 10.184 36.487 -1.451 1.00 32.51 H new ATOM 207 N VAL A 16 7.190 33.378 0.424 1.00 1.04 N ATOM 208 CA VAL A 16 5.901 33.006 -0.147 1.00 65.30 C ATOM 209 C VAL A 16 5.800 33.442 -1.604 1.00 53.02 C ATOM 210 O VAL A 16 5.064 32.847 -2.391 1.00 60.33 O ATOM 211 CB VAL A 16 4.736 33.626 0.646 1.00 73.02 C ATOM 212 CG1 VAL A 16 4.823 33.240 2.114 1.00 4.15 C ATOM 213 CG2 VAL A 16 4.726 35.138 0.483 1.00 4.50 C ATOM 0 H VAL A 16 7.136 34.072 1.170 1.00 1.04 H new ATOM 0 HA VAL A 16 5.831 31.920 -0.090 1.00 65.30 H new ATOM 0 HB VAL A 16 3.800 33.234 0.248 1.00 73.02 H new ATOM 0 HG11 VAL A 16 3.991 33.688 2.658 1.00 4.15 H new ATOM 0 HG12 VAL A 16 4.776 32.155 2.208 1.00 4.15 H new ATOM 0 HG13 VAL A 16 5.764 33.600 2.530 1.00 4.15 H new ATOM 0 HG21 VAL A 16 3.896 35.560 1.050 1.00 4.50 H new ATOM 0 HG22 VAL A 16 5.665 35.550 0.853 1.00 4.50 H new ATOM 0 HG23 VAL A 16 4.610 35.390 -0.571 1.00 4.50 H new ATOM 223 N SER A 17 6.544 34.485 -1.957 1.00 52.41 N ATOM 224 CA SER A 17 6.535 35.004 -3.320 1.00 2.42 C ATOM 225 C SER A 17 7.383 34.131 -4.239 1.00 65.12 C ATOM 226 O SER A 17 6.879 33.551 -5.202 1.00 3.22 O ATOM 227 CB SER A 17 7.054 36.443 -3.343 1.00 41.43 C ATOM 228 OG SER A 17 6.213 37.276 -4.123 1.00 2.11 O ATOM 0 H SER A 17 7.161 34.987 -1.318 1.00 52.41 H new ATOM 0 HA SER A 17 5.507 34.990 -3.681 1.00 2.42 H new ATOM 0 HB2 SER A 17 7.110 36.829 -2.325 1.00 41.43 H new ATOM 0 HB3 SER A 17 8.066 36.462 -3.748 1.00 41.43 H new ATOM 0 HG SER A 17 6.757 37.785 -4.760 1.00 2.11 H new ATOM 234 N CYS A 18 8.674 34.042 -3.935 1.00 75.13 N ATOM 235 CA CYS A 18 9.594 33.240 -4.734 1.00 54.11 C ATOM 236 C CYS A 18 10.031 31.994 -3.972 1.00 25.14 C ATOM 237 O CYS A 18 9.568 30.889 -4.250 1.00 23.42 O ATOM 238 CB CYS A 18 10.817 34.069 -5.126 1.00 5.31 C ATOM 239 SG CYS A 18 12.086 33.138 -6.016 1.00 71.05 S ATOM 0 H CYS A 18 9.107 34.515 -3.142 1.00 75.13 H new ATOM 0 HA CYS A 18 9.073 32.926 -5.638 1.00 54.11 H new ATOM 0 HB2 CYS A 18 10.493 34.904 -5.746 1.00 5.31 H new ATOM 0 HB3 CYS A 18 11.259 34.494 -4.225 1.00 5.31 H new ATOM 0 HG CYS A 18 13.079 33.926 -6.306 1.00 71.05 H new ATOM 245 N GLY A 19 10.929 32.180 -3.009 1.00 1.35 N ATOM 246 CA GLY A 19 11.416 31.062 -2.222 1.00 2.31 C ATOM 247 C GLY A 19 12.827 31.283 -1.712 1.00 73.23 C ATOM 248 O GLY A 19 13.635 30.354 -1.683 1.00 1.43 O ATOM 0 H GLY A 19 11.328 33.085 -2.760 1.00 1.35 H new ATOM 0 HA2 GLY A 19 10.748 30.899 -1.376 1.00 2.31 H new ATOM 0 HA3 GLY A 19 11.390 30.156 -2.828 1.00 2.31 H new ATOM 252 N ILE A 20 13.124 32.514 -1.312 1.00 53.50 N ATOM 253 CA ILE A 20 14.446 32.853 -0.802 1.00 45.32 C ATOM 254 C ILE A 20 14.799 32.008 0.417 1.00 13.33 C ATOM 255 O ILE A 20 13.937 31.696 1.238 1.00 5.35 O ATOM 256 CB ILE A 20 14.539 34.343 -0.424 1.00 45.53 C ATOM 257 CG1 ILE A 20 14.265 35.220 -1.648 1.00 4.41 C ATOM 258 CG2 ILE A 20 15.908 34.657 0.163 1.00 74.32 C ATOM 259 CD1 ILE A 20 12.908 35.887 -1.622 1.00 33.22 C ATOM 0 H ILE A 20 12.467 33.294 -1.331 1.00 53.50 H new ATOM 0 HA ILE A 20 15.155 32.645 -1.603 1.00 45.32 H new ATOM 0 HB ILE A 20 13.783 34.559 0.331 1.00 45.53 H new ATOM 0 HG12 ILE A 20 15.037 35.987 -1.715 1.00 4.41 H new ATOM 0 HG13 ILE A 20 14.343 34.609 -2.547 1.00 4.41 H new ATOM 0 HG21 ILE A 20 15.958 35.714 0.425 1.00 74.32 H new ATOM 0 HG22 ILE A 20 16.068 34.054 1.057 1.00 74.32 H new ATOM 0 HG23 ILE A 20 16.680 34.429 -0.572 1.00 74.32 H new ATOM 0 HD11 ILE A 20 12.783 36.492 -2.520 1.00 33.22 H new ATOM 0 HD12 ILE A 20 12.129 35.126 -1.586 1.00 33.22 H new ATOM 0 HD13 ILE A 20 12.833 36.525 -0.741 1.00 33.22 H new ATOM 271 N ASN A 21 16.072 31.643 0.529 1.00 35.54 N ATOM 272 CA ASN A 21 16.539 30.834 1.650 1.00 53.31 C ATOM 273 C ASN A 21 16.631 31.670 2.923 1.00 53.53 C ATOM 274 O ASN A 21 17.724 32.002 3.382 1.00 41.02 O ATOM 275 CB ASN A 21 17.903 30.221 1.329 1.00 4.24 C ATOM 276 CG ASN A 21 17.922 29.523 -0.017 1.00 33.35 C ATOM 277 OD1 ASN A 21 17.650 28.326 -0.111 1.00 31.31 O ATOM 278 ND2 ASN A 21 18.244 30.270 -1.066 1.00 73.32 N ATOM 0 H ASN A 21 16.798 31.894 -0.142 1.00 35.54 H new ATOM 0 HA ASN A 21 15.818 30.033 1.814 1.00 53.31 H new ATOM 0 HB2 ASN A 21 18.661 31.004 1.340 1.00 4.24 H new ATOM 0 HB3 ASN A 21 18.170 29.508 2.109 1.00 4.24 H new ATOM 0 HD21 ASN A 21 18.273 29.855 -1.998 1.00 73.32 H new ATOM 0 HD22 ASN A 21 18.462 31.258 -0.941 1.00 73.32 H new ATOM 285 N ILE A 22 15.476 32.007 3.487 1.00 0.15 N ATOM 286 CA ILE A 22 15.426 32.803 4.708 1.00 64.32 C ATOM 287 C ILE A 22 14.973 31.960 5.895 1.00 2.23 C ATOM 288 O ILE A 22 14.267 32.444 6.779 1.00 4.45 O ATOM 289 CB ILE A 22 14.479 34.008 4.556 1.00 22.42 C ATOM 290 CG1 ILE A 22 13.108 33.547 4.058 1.00 60.52 C ATOM 291 CG2 ILE A 22 15.076 35.035 3.606 1.00 64.41 C ATOM 292 CD1 ILE A 22 12.045 34.621 4.133 1.00 64.53 C ATOM 0 H ILE A 22 14.563 31.742 3.118 1.00 0.15 H new ATOM 0 HA ILE A 22 16.437 33.167 4.889 1.00 64.32 H new ATOM 0 HB ILE A 22 14.352 34.476 5.532 1.00 22.42 H new ATOM 0 HG12 ILE A 22 13.200 33.210 3.026 1.00 60.52 H new ATOM 0 HG13 ILE A 22 12.787 32.688 4.647 1.00 60.52 H new ATOM 0 HG21 ILE A 22 14.395 35.880 3.509 1.00 64.41 H new ATOM 0 HG22 ILE A 22 16.032 35.382 3.999 1.00 64.41 H new ATOM 0 HG23 ILE A 22 15.230 34.579 2.628 1.00 64.41 H new ATOM 0 HD11 ILE A 22 11.100 34.224 3.764 1.00 64.53 H new ATOM 0 HD12 ILE A 22 11.924 34.942 5.168 1.00 64.53 H new ATOM 0 HD13 ILE A 22 12.344 35.472 3.521 1.00 64.53 H new ATOM 304 N ALA A 23 15.385 30.697 5.909 1.00 23.20 N ATOM 305 CA ALA A 23 15.025 29.787 6.990 1.00 41.52 C ATOM 306 C ALA A 23 15.776 30.133 8.271 1.00 10.12 C ATOM 307 O ALA A 23 16.999 30.021 8.335 1.00 64.11 O ATOM 308 CB ALA A 23 15.305 28.348 6.584 1.00 52.13 C ATOM 0 H ALA A 23 15.969 30.280 5.184 1.00 23.20 H new ATOM 0 HA ALA A 23 13.958 29.897 7.184 1.00 41.52 H new ATOM 0 HB1 ALA A 23 15.032 27.680 7.401 1.00 52.13 H new ATOM 0 HB2 ALA A 23 14.719 28.099 5.699 1.00 52.13 H new ATOM 0 HB3 ALA A 23 16.366 28.233 6.361 1.00 52.13 H new ATOM 314 N GLY A 24 15.034 30.555 9.291 1.00 23.11 N ATOM 315 CA GLY A 24 15.648 30.911 10.557 1.00 52.40 C ATOM 316 C GLY A 24 16.399 32.226 10.487 1.00 22.03 C ATOM 317 O GLY A 24 17.237 32.515 11.341 1.00 43.33 O ATOM 0 H GLY A 24 14.019 30.657 9.263 1.00 23.11 H new ATOM 0 HA2 GLY A 24 14.878 30.976 11.325 1.00 52.40 H new ATOM 0 HA3 GLY A 24 16.334 30.120 10.860 1.00 52.40 H new ATOM 321 N MET A 25 16.100 33.023 9.467 1.00 0.41 N ATOM 322 CA MET A 25 16.754 34.315 9.289 1.00 24.54 C ATOM 323 C MET A 25 15.970 35.422 9.985 1.00 14.12 C ATOM 324 O MET A 25 14.969 35.161 10.653 1.00 10.21 O ATOM 325 CB MET A 25 16.901 34.635 7.801 1.00 42.42 C ATOM 326 CG MET A 25 17.950 33.789 7.097 1.00 10.33 C ATOM 327 SD MET A 25 19.625 34.155 7.655 1.00 63.41 S ATOM 328 CE MET A 25 20.470 34.347 6.087 1.00 15.31 C ATOM 0 H MET A 25 15.409 32.798 8.751 1.00 0.41 H new ATOM 0 HA MET A 25 17.745 34.258 9.740 1.00 24.54 H new ATOM 0 HB2 MET A 25 15.939 34.489 7.310 1.00 42.42 H new ATOM 0 HB3 MET A 25 17.160 35.688 7.688 1.00 42.42 H new ATOM 0 HG2 MET A 25 17.736 32.734 7.269 1.00 10.33 H new ATOM 0 HG3 MET A 25 17.885 33.956 6.022 1.00 10.33 H new ATOM 0 HE1 MET A 25 21.520 34.577 6.266 1.00 15.31 H new ATOM 0 HE2 MET A 25 20.393 33.421 5.517 1.00 15.31 H new ATOM 0 HE3 MET A 25 20.011 35.159 5.524 1.00 15.31 H new ATOM 338 N SER A 26 16.430 36.659 9.825 1.00 62.55 N ATOM 339 CA SER A 26 15.773 37.805 10.441 1.00 43.21 C ATOM 340 C SER A 26 14.750 38.420 9.491 1.00 35.14 C ATOM 341 O SER A 26 14.678 39.640 9.344 1.00 75.51 O ATOM 342 CB SER A 26 16.809 38.857 10.844 1.00 55.25 C ATOM 343 OG SER A 26 17.591 39.255 9.731 1.00 70.41 O ATOM 0 H SER A 26 17.256 36.893 9.274 1.00 62.55 H new ATOM 0 HA SER A 26 15.252 37.458 11.333 1.00 43.21 H new ATOM 0 HB2 SER A 26 16.304 39.726 11.267 1.00 55.25 H new ATOM 0 HB3 SER A 26 17.457 38.454 11.622 1.00 55.25 H new ATOM 0 HG SER A 26 18.244 39.929 10.014 1.00 70.41 H new ATOM 349 N ALA A 27 13.959 37.566 8.850 1.00 64.44 N ATOM 350 CA ALA A 27 12.938 38.023 7.916 1.00 42.33 C ATOM 351 C ALA A 27 11.583 38.149 8.603 1.00 75.43 C ATOM 352 O ALA A 27 11.406 37.699 9.735 1.00 51.34 O ATOM 353 CB ALA A 27 12.845 37.075 6.729 1.00 1.51 C ATOM 0 H ALA A 27 14.006 36.553 8.961 1.00 64.44 H new ATOM 0 HA ALA A 27 13.226 39.010 7.556 1.00 42.33 H new ATOM 0 HB1 ALA A 27 12.078 37.429 6.040 1.00 1.51 H new ATOM 0 HB2 ALA A 27 13.806 37.039 6.216 1.00 1.51 H new ATOM 0 HB3 ALA A 27 12.584 36.077 7.080 1.00 1.51 H new ATOM 359 N ALA A 28 10.628 38.763 7.911 1.00 63.31 N ATOM 360 CA ALA A 28 9.288 38.946 8.454 1.00 22.34 C ATOM 361 C ALA A 28 8.572 37.609 8.610 1.00 34.32 C ATOM 362 O ALA A 28 8.368 36.884 7.636 1.00 71.24 O ATOM 363 CB ALA A 28 8.481 39.879 7.564 1.00 13.05 C ATOM 0 H ALA A 28 10.758 39.142 6.973 1.00 63.31 H new ATOM 0 HA ALA A 28 9.381 39.396 9.443 1.00 22.34 H new ATOM 0 HB1 ALA A 28 7.482 40.007 7.982 1.00 13.05 H new ATOM 0 HB2 ALA A 28 8.977 40.848 7.508 1.00 13.05 H new ATOM 0 HB3 ALA A 28 8.404 39.452 6.564 1.00 13.05 H new ATOM 369 N THR A 29 8.191 37.286 9.843 1.00 43.34 N ATOM 370 CA THR A 29 7.499 36.036 10.126 1.00 21.53 C ATOM 371 C THR A 29 6.134 36.293 10.753 1.00 33.34 C ATOM 372 O THR A 29 5.989 37.158 11.617 1.00 22.13 O ATOM 373 CB THR A 29 8.324 35.139 11.069 1.00 74.52 C ATOM 374 OG1 THR A 29 9.717 35.440 10.937 1.00 63.30 O ATOM 375 CG2 THR A 29 8.086 33.668 10.761 1.00 21.21 C ATOM 0 H THR A 29 8.351 37.874 10.661 1.00 43.34 H new ATOM 0 HA THR A 29 7.367 35.525 9.173 1.00 21.53 H new ATOM 0 HB THR A 29 8.006 35.336 12.093 1.00 74.52 H new ATOM 0 HG1 THR A 29 10.234 34.867 11.541 1.00 63.30 H new ATOM 0 HG21 THR A 29 8.679 33.054 11.439 1.00 21.21 H new ATOM 0 HG22 THR A 29 7.029 33.435 10.891 1.00 21.21 H new ATOM 0 HG23 THR A 29 8.380 33.460 9.732 1.00 21.21 H new ATOM 383 N PHE A 30 5.134 35.536 10.314 1.00 71.40 N ATOM 384 CA PHE A 30 3.779 35.682 10.833 1.00 51.14 C ATOM 385 C PHE A 30 3.022 34.359 10.757 1.00 54.50 C ATOM 386 O PHE A 30 3.223 33.567 9.837 1.00 63.32 O ATOM 387 CB PHE A 30 3.025 36.760 10.051 1.00 33.13 C ATOM 388 CG PHE A 30 2.748 36.383 8.624 1.00 61.30 C ATOM 389 CD1 PHE A 30 3.782 36.281 7.708 1.00 63.24 C ATOM 390 CD2 PHE A 30 1.454 36.129 8.199 1.00 51.32 C ATOM 391 CE1 PHE A 30 3.530 35.935 6.394 1.00 63.44 C ATOM 392 CE2 PHE A 30 1.196 35.782 6.886 1.00 12.20 C ATOM 393 CZ PHE A 30 2.236 35.684 5.983 1.00 73.25 C ATOM 0 H PHE A 30 5.236 34.815 9.600 1.00 71.40 H new ATOM 0 HA PHE A 30 3.847 35.982 11.879 1.00 51.14 H new ATOM 0 HB2 PHE A 30 2.080 36.968 10.553 1.00 33.13 H new ATOM 0 HB3 PHE A 30 3.605 37.683 10.068 1.00 33.13 H new ATOM 0 HD1 PHE A 30 4.796 36.474 8.024 1.00 63.24 H new ATOM 0 HD2 PHE A 30 0.637 36.203 8.902 1.00 51.32 H new ATOM 0 HE1 PHE A 30 4.345 35.861 5.689 1.00 63.44 H new ATOM 0 HE2 PHE A 30 0.183 35.588 6.567 1.00 12.20 H new ATOM 0 HZ PHE A 30 2.038 35.411 4.957 1.00 73.25 H new ATOM 403 N LYS A 31 2.149 34.128 11.732 1.00 62.40 N ATOM 404 CA LYS A 31 1.360 32.902 11.778 1.00 40.52 C ATOM 405 C LYS A 31 0.063 33.061 10.992 1.00 54.35 C ATOM 406 O LYS A 31 -0.709 33.991 11.231 1.00 72.23 O ATOM 407 CB LYS A 31 1.047 32.527 13.228 1.00 62.10 C ATOM 408 CG LYS A 31 0.039 31.399 13.360 1.00 33.12 C ATOM 409 CD LYS A 31 -0.283 31.106 14.816 1.00 0.21 C ATOM 410 CE LYS A 31 -1.739 30.705 14.995 1.00 12.55 C ATOM 411 NZ LYS A 31 -2.663 31.849 14.754 1.00 22.53 N ATOM 0 H LYS A 31 1.970 34.774 12.501 1.00 62.40 H new ATOM 0 HA LYS A 31 1.946 32.105 11.321 1.00 40.52 H new ATOM 0 HB2 LYS A 31 1.972 32.237 13.727 1.00 62.10 H new ATOM 0 HB3 LYS A 31 0.666 33.406 13.748 1.00 62.10 H new ATOM 0 HG2 LYS A 31 -0.876 31.664 12.830 1.00 33.12 H new ATOM 0 HG3 LYS A 31 0.433 30.500 12.886 1.00 33.12 H new ATOM 0 HD2 LYS A 31 0.363 30.306 15.179 1.00 0.21 H new ATOM 0 HD3 LYS A 31 -0.070 31.987 15.421 1.00 0.21 H new ATOM 0 HE2 LYS A 31 -1.979 29.893 14.308 1.00 12.55 H new ATOM 0 HE3 LYS A 31 -1.889 30.323 16.005 1.00 12.55 H new ATOM 0 HZ1 LYS A 31 -3.577 31.660 15.213 1.00 22.53 H new ATOM 0 HZ2 LYS A 31 -2.250 32.718 15.149 1.00 22.53 H new ATOM 0 HZ3 LYS A 31 -2.808 31.969 13.731 1.00 22.53 H new ATOM 425 N CYS A 32 -0.172 32.149 10.055 1.00 24.21 N ATOM 426 CA CYS A 32 -1.377 32.188 9.234 1.00 24.41 C ATOM 427 C CYS A 32 -2.620 31.941 10.082 1.00 72.41 C ATOM 428 O CYS A 32 -2.730 30.940 10.790 1.00 22.34 O ATOM 429 CB CYS A 32 -1.291 31.147 8.117 1.00 73.13 C ATOM 430 SG CYS A 32 -2.538 31.349 6.823 1.00 44.45 S ATOM 0 H CYS A 32 0.456 31.373 9.845 1.00 24.21 H new ATOM 0 HA CYS A 32 -1.454 33.181 8.790 1.00 24.41 H new ATOM 0 HB2 CYS A 32 -0.301 31.197 7.664 1.00 73.13 H new ATOM 0 HB3 CYS A 32 -1.392 30.153 8.553 1.00 73.13 H new ATOM 0 HG CYS A 32 -2.123 30.783 5.729 1.00 44.45 H new ATOM 436 N PRO A 33 -3.580 32.874 10.011 1.00 54.45 N ATOM 437 CA PRO A 33 -4.833 32.781 10.766 1.00 72.12 C ATOM 438 C PRO A 33 -5.740 31.669 10.249 1.00 1.12 C ATOM 439 O PRO A 33 -6.776 31.373 10.845 1.00 51.24 O ATOM 440 CB PRO A 33 -5.484 34.148 10.544 1.00 52.44 C ATOM 441 CG PRO A 33 -4.920 34.631 9.252 1.00 4.43 C ATOM 442 CD PRO A 33 -3.517 34.093 9.187 1.00 51.25 C ATOM 0 HA PRO A 33 -4.659 32.542 11.815 1.00 72.12 H new ATOM 0 HB2 PRO A 33 -6.570 34.066 10.496 1.00 52.44 H new ATOM 0 HB3 PRO A 33 -5.252 34.834 11.359 1.00 52.44 H new ATOM 0 HG2 PRO A 33 -5.514 34.276 8.410 1.00 4.43 H new ATOM 0 HG3 PRO A 33 -4.923 35.720 9.207 1.00 4.43 H new ATOM 0 HD2 PRO A 33 -3.219 33.870 8.162 1.00 51.25 H new ATOM 0 HD3 PRO A 33 -2.794 34.807 9.581 1.00 51.25 H new ATOM 450 N ASP A 34 -5.343 31.056 9.139 1.00 14.53 N ATOM 451 CA ASP A 34 -6.120 29.975 8.543 1.00 1.54 C ATOM 452 C ASP A 34 -5.687 28.624 9.102 1.00 71.50 C ATOM 453 O ASP A 34 -6.508 27.861 9.614 1.00 64.23 O ATOM 454 CB ASP A 34 -5.965 29.986 7.022 1.00 64.02 C ATOM 455 CG ASP A 34 -7.099 29.266 6.319 1.00 1.41 C ATOM 456 OD1 ASP A 34 -8.184 29.137 6.924 1.00 42.14 O ATOM 457 OD2 ASP A 34 -6.902 28.832 5.165 1.00 64.41 O ATOM 0 H ASP A 34 -4.488 31.289 8.634 1.00 14.53 H new ATOM 0 HA ASP A 34 -7.169 30.132 8.794 1.00 1.54 H new ATOM 0 HB2 ASP A 34 -5.921 31.017 6.672 1.00 64.02 H new ATOM 0 HB3 ASP A 34 -5.019 29.517 6.753 1.00 64.02 H new ATOM 462 N CYS A 35 -4.395 28.333 8.999 1.00 0.13 N ATOM 463 CA CYS A 35 -3.853 27.072 9.493 1.00 72.14 C ATOM 464 C CYS A 35 -2.970 27.301 10.715 1.00 63.44 C ATOM 465 O CYS A 35 -3.060 26.574 11.703 1.00 1.24 O ATOM 466 CB CYS A 35 -3.053 26.372 8.393 1.00 22.03 C ATOM 467 SG CYS A 35 -1.887 27.450 7.529 1.00 51.24 S ATOM 0 H CYS A 35 -3.703 28.953 8.578 1.00 0.13 H new ATOM 0 HA CYS A 35 -4.688 26.435 9.786 1.00 72.14 H new ATOM 0 HB2 CYS A 35 -2.504 25.539 8.832 1.00 22.03 H new ATOM 0 HB3 CYS A 35 -3.747 25.949 7.667 1.00 22.03 H new ATOM 0 HG CYS A 35 -2.384 27.793 6.378 1.00 51.24 H new ATOM 473 N GLY A 36 -2.114 28.315 10.638 1.00 3.32 N ATOM 474 CA GLY A 36 -1.225 28.621 11.744 1.00 64.52 C ATOM 475 C GLY A 36 0.198 28.166 11.486 1.00 44.52 C ATOM 476 O GLY A 36 0.980 27.993 12.421 1.00 72.04 O ATOM 0 H GLY A 36 -2.020 28.930 9.830 1.00 3.32 H new ATOM 0 HA2 GLY A 36 -1.232 29.696 11.926 1.00 64.52 H new ATOM 0 HA3 GLY A 36 -1.598 28.142 12.649 1.00 64.52 H new ATOM 480 N GLN A 37 0.535 27.972 10.215 1.00 53.23 N ATOM 481 CA GLN A 37 1.873 27.533 9.838 1.00 71.14 C ATOM 482 C GLN A 37 2.832 28.716 9.757 1.00 11.14 C ATOM 483 O GLN A 37 2.576 29.686 9.045 1.00 2.42 O ATOM 484 CB GLN A 37 1.833 26.802 8.495 1.00 61.43 C ATOM 485 CG GLN A 37 0.892 25.608 8.480 1.00 72.04 C ATOM 486 CD GLN A 37 1.461 24.407 9.209 1.00 34.11 C ATOM 487 OE1 GLN A 37 2.671 24.302 9.407 1.00 45.50 O ATOM 488 NE2 GLN A 37 0.588 23.492 9.614 1.00 73.21 N ATOM 0 H GLN A 37 -0.100 28.112 9.429 1.00 53.23 H new ATOM 0 HA GLN A 37 2.233 26.849 10.606 1.00 71.14 H new ATOM 0 HB2 GLN A 37 1.529 27.503 7.718 1.00 61.43 H new ATOM 0 HB3 GLN A 37 2.839 26.465 8.244 1.00 61.43 H new ATOM 0 HG2 GLN A 37 -0.055 25.891 8.939 1.00 72.04 H new ATOM 0 HG3 GLN A 37 0.677 25.333 7.447 1.00 72.04 H new ATOM 0 HE21 GLN A 37 -0.407 23.619 9.429 1.00 73.21 H new ATOM 0 HE22 GLN A 37 0.912 22.662 10.110 1.00 73.21 H new ATOM 497 N GLU A 38 3.936 28.628 10.493 1.00 73.01 N ATOM 498 CA GLU A 38 4.932 29.693 10.505 1.00 32.21 C ATOM 499 C GLU A 38 5.338 30.074 9.084 1.00 10.14 C ATOM 500 O GLU A 38 5.953 29.282 8.370 1.00 72.12 O ATOM 501 CB GLU A 38 6.165 29.259 11.301 1.00 52.13 C ATOM 502 CG GLU A 38 6.689 30.330 12.242 1.00 4.21 C ATOM 503 CD GLU A 38 6.546 29.945 13.702 1.00 52.13 C ATOM 504 OE1 GLU A 38 6.036 30.773 14.486 1.00 41.24 O ATOM 505 OE2 GLU A 38 6.943 28.817 14.060 1.00 20.02 O ATOM 0 H GLU A 38 4.163 27.831 11.088 1.00 73.01 H new ATOM 0 HA GLU A 38 4.488 30.566 10.984 1.00 32.21 H new ATOM 0 HB2 GLU A 38 5.919 28.368 11.879 1.00 52.13 H new ATOM 0 HB3 GLU A 38 6.956 28.979 10.605 1.00 52.13 H new ATOM 0 HG2 GLU A 38 7.739 30.520 12.021 1.00 4.21 H new ATOM 0 HG3 GLU A 38 6.152 31.261 12.061 1.00 4.21 H new ATOM 512 N ILE A 39 4.989 31.292 8.682 1.00 23.53 N ATOM 513 CA ILE A 39 5.318 31.778 7.348 1.00 14.11 C ATOM 514 C ILE A 39 6.549 32.677 7.378 1.00 12.24 C ATOM 515 O ILE A 39 6.672 33.550 8.238 1.00 71.12 O ATOM 516 CB ILE A 39 4.142 32.557 6.728 1.00 64.32 C ATOM 517 CG1 ILE A 39 2.822 31.834 7.003 1.00 51.41 C ATOM 518 CG2 ILE A 39 4.355 32.733 5.232 1.00 74.54 C ATOM 519 CD1 ILE A 39 1.612 32.559 6.457 1.00 53.03 C ATOM 0 H ILE A 39 4.479 31.959 9.261 1.00 23.53 H new ATOM 0 HA ILE A 39 5.527 30.901 6.735 1.00 14.11 H new ATOM 0 HB ILE A 39 4.096 33.544 7.187 1.00 64.32 H new ATOM 0 HG12 ILE A 39 2.866 30.836 6.566 1.00 51.41 H new ATOM 0 HG13 ILE A 39 2.704 31.706 8.079 1.00 51.41 H new ATOM 0 HG21 ILE A 39 3.516 33.285 4.808 1.00 74.54 H new ATOM 0 HG22 ILE A 39 5.278 33.286 5.058 1.00 74.54 H new ATOM 0 HG23 ILE A 39 4.423 31.755 4.757 1.00 74.54 H new ATOM 0 HD11 ILE A 39 0.712 31.990 6.688 1.00 53.03 H new ATOM 0 HD12 ILE A 39 1.544 33.547 6.912 1.00 53.03 H new ATOM 0 HD13 ILE A 39 1.707 32.663 5.376 1.00 53.03 H new ATOM 531 N SER A 40 7.458 32.459 6.433 1.00 14.03 N ATOM 532 CA SER A 40 8.681 33.248 6.352 1.00 1.34 C ATOM 533 C SER A 40 8.674 34.136 5.112 1.00 53.23 C ATOM 534 O SER A 40 8.606 33.646 3.985 1.00 72.15 O ATOM 535 CB SER A 40 9.905 32.330 6.329 1.00 13.43 C ATOM 536 OG SER A 40 10.450 32.174 7.628 1.00 12.30 O ATOM 0 H SER A 40 7.370 31.742 5.713 1.00 14.03 H new ATOM 0 HA SER A 40 8.731 33.886 7.234 1.00 1.34 H new ATOM 0 HB2 SER A 40 9.625 31.355 5.929 1.00 13.43 H new ATOM 0 HB3 SER A 40 10.661 32.743 5.661 1.00 13.43 H new ATOM 0 HG SER A 40 11.416 32.022 7.561 1.00 12.30 H new ATOM 542 N ARG A 41 8.744 35.446 5.328 1.00 21.55 N ATOM 543 CA ARG A 41 8.744 36.403 4.229 1.00 4.00 C ATOM 544 C ARG A 41 10.062 37.171 4.178 1.00 53.45 C ATOM 545 O ARG A 41 10.494 37.750 5.175 1.00 32.34 O ATOM 546 CB ARG A 41 7.577 37.381 4.376 1.00 71.43 C ATOM 547 CG ARG A 41 6.236 36.795 3.963 1.00 65.22 C ATOM 548 CD ARG A 41 5.109 37.798 4.150 1.00 32.30 C ATOM 549 NE ARG A 41 5.462 39.120 3.640 1.00 30.12 N ATOM 550 CZ ARG A 41 4.856 40.240 4.019 1.00 72.51 C ATOM 551 NH1 ARG A 41 3.872 40.197 4.907 1.00 71.04 N ATOM 552 NH2 ARG A 41 5.234 41.405 3.510 1.00 51.12 N ATOM 0 H ARG A 41 8.801 35.868 6.255 1.00 21.55 H new ATOM 0 HA ARG A 41 8.629 35.849 3.297 1.00 4.00 H new ATOM 0 HB2 ARG A 41 7.517 37.708 5.414 1.00 71.43 H new ATOM 0 HB3 ARG A 41 7.778 38.267 3.773 1.00 71.43 H new ATOM 0 HG2 ARG A 41 6.279 36.485 2.919 1.00 65.22 H new ATOM 0 HG3 ARG A 41 6.031 35.901 4.553 1.00 65.22 H new ATOM 0 HD2 ARG A 41 4.216 37.439 3.639 1.00 32.30 H new ATOM 0 HD3 ARG A 41 4.862 37.872 5.209 1.00 32.30 H new ATOM 0 HE ARG A 41 6.215 39.187 2.955 1.00 30.12 H new ATOM 0 HH11 ARG A 41 3.579 39.303 5.301 1.00 71.04 H new ATOM 0 HH12 ARG A 41 3.408 41.058 5.196 1.00 71.04 H new ATOM 0 HH21 ARG A 41 5.991 41.442 2.827 1.00 51.12 H new ATOM 0 HH22 ARG A 41 4.768 42.264 3.802 1.00 51.12 H new ATOM 566 N CYS A 42 10.695 37.172 3.010 1.00 54.33 N ATOM 567 CA CYS A 42 11.964 37.868 2.828 1.00 14.33 C ATOM 568 C CYS A 42 11.760 39.380 2.835 1.00 24.13 C ATOM 569 O CYS A 42 10.644 39.867 2.659 1.00 52.00 O ATOM 570 CB CYS A 42 12.623 37.436 1.518 1.00 43.21 C ATOM 571 SG CYS A 42 14.422 37.620 1.501 1.00 30.14 S ATOM 0 H CYS A 42 10.350 36.699 2.175 1.00 54.33 H new ATOM 0 HA CYS A 42 12.618 37.604 3.659 1.00 14.33 H new ATOM 0 HB2 CYS A 42 12.373 36.393 1.325 1.00 43.21 H new ATOM 0 HB3 CYS A 42 12.201 38.021 0.701 1.00 43.21 H new ATOM 0 HG CYS A 42 14.844 37.643 0.272 1.00 30.14 H new ATOM 577 N SER A 43 12.847 40.117 3.042 1.00 62.12 N ATOM 578 CA SER A 43 12.788 41.573 3.078 1.00 55.45 C ATOM 579 C SER A 43 12.087 42.119 1.837 1.00 40.02 C ATOM 580 O SER A 43 11.344 43.098 1.909 1.00 72.04 O ATOM 581 CB SER A 43 14.197 42.160 3.181 1.00 14.20 C ATOM 582 OG SER A 43 15.099 41.223 3.743 1.00 1.53 O ATOM 0 H SER A 43 13.779 39.729 3.187 1.00 62.12 H new ATOM 0 HA SER A 43 12.215 41.867 3.957 1.00 55.45 H new ATOM 0 HB2 SER A 43 14.545 42.456 2.191 1.00 14.20 H new ATOM 0 HB3 SER A 43 14.175 43.061 3.794 1.00 14.20 H new ATOM 0 HG SER A 43 15.993 41.621 3.797 1.00 1.53 H new ATOM 588 N LYS A 44 12.330 41.478 0.698 1.00 14.34 N ATOM 589 CA LYS A 44 11.723 41.896 -0.560 1.00 14.23 C ATOM 590 C LYS A 44 10.214 41.673 -0.537 1.00 31.53 C ATOM 591 O LYS A 44 9.454 42.444 -1.123 1.00 74.22 O ATOM 592 CB LYS A 44 12.345 41.130 -1.729 1.00 73.12 C ATOM 593 CG LYS A 44 13.861 41.059 -1.672 1.00 52.24 C ATOM 594 CD LYS A 44 14.484 42.445 -1.663 1.00 53.23 C ATOM 595 CE LYS A 44 14.317 43.140 -3.006 1.00 71.00 C ATOM 596 NZ LYS A 44 15.593 43.177 -3.774 1.00 14.25 N ATOM 0 H LYS A 44 12.943 40.667 0.621 1.00 14.34 H new ATOM 0 HA LYS A 44 11.913 42.961 -0.690 1.00 14.23 H new ATOM 0 HB2 LYS A 44 11.943 40.117 -1.744 1.00 73.12 H new ATOM 0 HB3 LYS A 44 12.047 41.605 -2.664 1.00 73.12 H new ATOM 0 HG2 LYS A 44 14.167 40.516 -0.778 1.00 52.24 H new ATOM 0 HG3 LYS A 44 14.232 40.498 -2.529 1.00 52.24 H new ATOM 0 HD2 LYS A 44 14.023 43.047 -0.881 1.00 53.23 H new ATOM 0 HD3 LYS A 44 15.544 42.367 -1.422 1.00 53.23 H new ATOM 0 HE2 LYS A 44 13.556 42.623 -3.591 1.00 71.00 H new ATOM 0 HE3 LYS A 44 13.959 44.157 -2.847 1.00 71.00 H new ATOM 0 HZ1 LYS A 44 15.437 43.658 -4.683 1.00 14.25 H new ATOM 0 HZ2 LYS A 44 16.312 43.693 -3.228 1.00 14.25 H new ATOM 0 HZ3 LYS A 44 15.921 42.206 -3.949 1.00 14.25 H new ATOM 610 N CYS A 45 9.788 40.615 0.144 1.00 33.24 N ATOM 611 CA CYS A 45 8.369 40.291 0.244 1.00 21.53 C ATOM 612 C CYS A 45 7.577 41.477 0.785 1.00 70.51 C ATOM 613 O CYS A 45 6.382 41.610 0.521 1.00 71.31 O ATOM 614 CB CYS A 45 8.165 39.072 1.146 1.00 44.11 C ATOM 615 SG CYS A 45 6.842 37.966 0.604 1.00 62.53 S ATOM 0 H CYS A 45 10.404 39.967 0.635 1.00 33.24 H new ATOM 0 HA CYS A 45 8.003 40.059 -0.756 1.00 21.53 H new ATOM 0 HB2 CYS A 45 9.097 38.509 1.195 1.00 44.11 H new ATOM 0 HB3 CYS A 45 7.946 39.414 2.157 1.00 44.11 H new ATOM 0 HG CYS A 45 7.359 36.891 0.087 1.00 62.53 H new ATOM 621 N ARG A 46 8.251 42.335 1.544 1.00 34.40 N ATOM 622 CA ARG A 46 7.609 43.508 2.124 1.00 31.05 C ATOM 623 C ARG A 46 6.835 44.285 1.064 1.00 43.35 C ATOM 624 O ARG A 46 5.773 44.843 1.338 1.00 12.33 O ATOM 625 CB ARG A 46 8.653 44.416 2.777 1.00 31.12 C ATOM 626 CG ARG A 46 9.350 43.783 3.970 1.00 31.14 C ATOM 627 CD ARG A 46 8.449 43.763 5.196 1.00 63.14 C ATOM 628 NE ARG A 46 7.978 45.099 5.550 1.00 74.11 N ATOM 629 CZ ARG A 46 8.732 46.007 6.158 1.00 0.32 C ATOM 630 NH1 ARG A 46 9.987 45.725 6.478 1.00 64.03 N ATOM 631 NH2 ARG A 46 8.231 47.201 6.448 1.00 40.42 N ATOM 0 H ARG A 46 9.241 42.240 1.771 1.00 34.40 H new ATOM 0 HA ARG A 46 6.906 43.168 2.885 1.00 31.05 H new ATOM 0 HB2 ARG A 46 9.401 44.689 2.033 1.00 31.12 H new ATOM 0 HB3 ARG A 46 8.170 45.339 3.097 1.00 31.12 H new ATOM 0 HG2 ARG A 46 9.649 42.765 3.720 1.00 31.14 H new ATOM 0 HG3 ARG A 46 10.261 44.336 4.196 1.00 31.14 H new ATOM 0 HD2 ARG A 46 7.593 43.115 5.006 1.00 63.14 H new ATOM 0 HD3 ARG A 46 8.992 43.335 6.038 1.00 63.14 H new ATOM 0 HE ARG A 46 7.017 45.348 5.317 1.00 74.11 H new ATOM 0 HH11 ARG A 46 10.376 44.808 6.257 1.00 64.03 H new ATOM 0 HH12 ARG A 46 10.564 46.425 6.945 1.00 64.03 H new ATOM 0 HH21 ARG A 46 7.266 47.422 6.204 1.00 40.42 H new ATOM 0 HH22 ARG A 46 8.811 47.898 6.915 1.00 40.42 H new ATOM 645 N LYS A 47 7.376 44.318 -0.150 1.00 13.11 N ATOM 646 CA LYS A 47 6.737 45.026 -1.253 1.00 63.24 C ATOM 647 C LYS A 47 5.550 44.235 -1.793 1.00 31.33 C ATOM 648 O LYS A 47 4.553 44.813 -2.225 1.00 22.31 O ATOM 649 CB LYS A 47 7.747 45.280 -2.375 1.00 74.44 C ATOM 650 CG LYS A 47 7.208 46.159 -3.491 1.00 32.33 C ATOM 651 CD LYS A 47 6.728 47.500 -2.961 1.00 73.43 C ATOM 652 CE LYS A 47 6.406 48.463 -4.093 1.00 51.05 C ATOM 653 NZ LYS A 47 5.280 47.972 -4.936 1.00 43.51 N ATOM 0 H LYS A 47 8.255 43.863 -0.394 1.00 13.11 H new ATOM 0 HA LYS A 47 6.372 45.982 -0.876 1.00 63.24 H new ATOM 0 HB2 LYS A 47 8.636 45.748 -1.953 1.00 74.44 H new ATOM 0 HB3 LYS A 47 8.059 44.324 -2.795 1.00 74.44 H new ATOM 0 HG2 LYS A 47 7.986 46.319 -4.238 1.00 32.33 H new ATOM 0 HG3 LYS A 47 6.385 45.649 -3.992 1.00 32.33 H new ATOM 0 HD2 LYS A 47 5.842 47.353 -2.344 1.00 73.43 H new ATOM 0 HD3 LYS A 47 7.494 47.934 -2.319 1.00 73.43 H new ATOM 0 HE2 LYS A 47 6.151 49.438 -3.679 1.00 51.05 H new ATOM 0 HE3 LYS A 47 7.291 48.602 -4.714 1.00 51.05 H new ATOM 0 HZ1 LYS A 47 5.058 48.680 -5.665 1.00 43.51 H new ATOM 0 HZ2 LYS A 47 5.552 47.078 -5.393 1.00 43.51 H new ATOM 0 HZ3 LYS A 47 4.443 47.815 -4.340 1.00 43.51 H new ATOM 667 N GLN A 48 5.664 42.911 -1.763 1.00 31.24 N ATOM 668 CA GLN A 48 4.599 42.042 -2.248 1.00 75.31 C ATOM 669 C GLN A 48 3.509 41.874 -1.194 1.00 5.34 C ATOM 670 O GLN A 48 2.522 41.172 -1.413 1.00 2.53 O ATOM 671 CB GLN A 48 5.164 40.674 -2.636 1.00 10.32 C ATOM 672 CG GLN A 48 6.197 40.737 -3.749 1.00 72.44 C ATOM 673 CD GLN A 48 5.573 40.964 -5.112 1.00 53.01 C ATOM 674 OE1 GLN A 48 5.057 40.035 -5.734 1.00 53.13 O ATOM 675 NE2 GLN A 48 5.616 42.205 -5.584 1.00 24.50 N ATOM 0 H GLN A 48 6.483 42.417 -1.408 1.00 31.24 H new ATOM 0 HA GLN A 48 4.158 42.509 -3.129 1.00 75.31 H new ATOM 0 HB2 GLN A 48 5.616 40.214 -1.757 1.00 10.32 H new ATOM 0 HB3 GLN A 48 4.344 40.027 -2.948 1.00 10.32 H new ATOM 0 HG2 GLN A 48 6.904 41.540 -3.539 1.00 72.44 H new ATOM 0 HG3 GLN A 48 6.766 39.808 -3.764 1.00 72.44 H new ATOM 0 HE21 GLN A 48 6.054 42.945 -5.035 1.00 24.50 H new ATOM 0 HE22 GLN A 48 5.211 42.418 -6.496 1.00 24.50 H new ATOM 684 N SER A 49 3.696 42.523 -0.049 1.00 4.33 N ATOM 685 CA SER A 49 2.732 42.443 1.042 1.00 73.12 C ATOM 686 C SER A 49 1.333 42.813 0.558 1.00 32.21 C ATOM 687 O SER A 49 0.334 42.308 1.069 1.00 61.22 O ATOM 688 CB SER A 49 3.148 43.366 2.188 1.00 0.43 C ATOM 689 OG SER A 49 2.644 42.900 3.428 1.00 72.13 O ATOM 0 H SER A 49 4.507 43.110 0.147 1.00 4.33 H new ATOM 0 HA SER A 49 2.713 41.415 1.403 1.00 73.12 H new ATOM 0 HB2 SER A 49 4.235 43.427 2.234 1.00 0.43 H new ATOM 0 HB3 SER A 49 2.780 44.374 1.998 1.00 0.43 H new ATOM 0 HG SER A 49 2.925 43.507 4.144 1.00 72.13 H new ATOM 695 N ASN A 50 1.271 43.698 -0.431 1.00 15.41 N ATOM 696 CA ASN A 50 -0.005 44.138 -0.984 1.00 73.45 C ATOM 697 C ASN A 50 -0.869 42.942 -1.375 1.00 12.21 C ATOM 698 O ASN A 50 -2.098 43.011 -1.334 1.00 74.25 O ATOM 699 CB ASN A 50 0.225 45.034 -2.203 1.00 1.13 C ATOM 700 CG ASN A 50 1.314 46.063 -1.966 1.00 22.50 C ATOM 701 OD1 ASN A 50 1.585 46.445 -0.828 1.00 3.23 O ATOM 702 ND2 ASN A 50 1.944 46.515 -3.044 1.00 4.44 N ATOM 0 H ASN A 50 2.089 44.125 -0.866 1.00 15.41 H new ATOM 0 HA ASN A 50 -0.528 44.708 -0.216 1.00 73.45 H new ATOM 0 HB2 ASN A 50 0.493 44.416 -3.060 1.00 1.13 H new ATOM 0 HB3 ASN A 50 -0.704 45.544 -2.456 1.00 1.13 H new ATOM 0 HD21 ASN A 50 2.686 47.208 -2.948 1.00 4.44 H new ATOM 0 HD22 ASN A 50 1.685 46.169 -3.968 1.00 4.44 H new ATOM 709 N LEU A 51 -0.218 41.847 -1.752 1.00 54.33 N ATOM 710 CA LEU A 51 -0.926 40.635 -2.150 1.00 13.23 C ATOM 711 C LEU A 51 -0.066 39.399 -1.910 1.00 31.34 C ATOM 712 O LEU A 51 0.762 39.034 -2.745 1.00 1.54 O ATOM 713 CB LEU A 51 -1.325 40.714 -3.624 1.00 55.32 C ATOM 714 CG LEU A 51 -2.733 41.238 -3.911 1.00 40.54 C ATOM 715 CD1 LEU A 51 -2.906 41.517 -5.396 1.00 51.24 C ATOM 716 CD2 LEU A 51 -3.781 40.247 -3.427 1.00 65.53 C ATOM 0 H LEU A 51 0.799 41.773 -1.790 1.00 54.33 H new ATOM 0 HA LEU A 51 -1.826 40.553 -1.541 1.00 13.23 H new ATOM 0 HB2 LEU A 51 -0.609 41.354 -4.140 1.00 55.32 H new ATOM 0 HB3 LEU A 51 -1.234 39.718 -4.058 1.00 55.32 H new ATOM 0 HG LEU A 51 -2.869 42.173 -3.368 1.00 40.54 H new ATOM 0 HD11 LEU A 51 -3.914 41.889 -5.581 1.00 51.24 H new ATOM 0 HD12 LEU A 51 -2.179 42.265 -5.713 1.00 51.24 H new ATOM 0 HD13 LEU A 51 -2.749 40.597 -5.960 1.00 51.24 H new ATOM 0 HD21 LEU A 51 -4.776 40.637 -3.640 1.00 65.53 H new ATOM 0 HD22 LEU A 51 -3.647 39.295 -3.941 1.00 65.53 H new ATOM 0 HD23 LEU A 51 -3.672 40.098 -2.353 1.00 65.53 H new ATOM 728 N TYR A 52 -0.270 38.756 -0.765 1.00 4.21 N ATOM 729 CA TYR A 52 0.487 37.560 -0.415 1.00 5.33 C ATOM 730 C TYR A 52 -0.381 36.312 -0.532 1.00 73.35 C ATOM 731 O TYR A 52 -1.572 36.397 -0.832 1.00 2.34 O ATOM 732 CB TYR A 52 1.040 37.679 1.007 1.00 75.21 C ATOM 733 CG TYR A 52 -0.002 37.462 2.081 1.00 13.11 C ATOM 734 CD1 TYR A 52 -0.958 38.432 2.355 1.00 12.25 C ATOM 735 CD2 TYR A 52 -0.031 36.286 2.821 1.00 11.30 C ATOM 736 CE1 TYR A 52 -1.911 38.239 3.336 1.00 33.55 C ATOM 737 CE2 TYR A 52 -0.981 36.083 3.803 1.00 14.40 C ATOM 738 CZ TYR A 52 -1.919 37.063 4.057 1.00 20.43 C ATOM 739 OH TYR A 52 -2.868 36.865 5.034 1.00 4.34 O ATOM 0 H TYR A 52 -0.953 39.043 -0.064 1.00 4.21 H new ATOM 0 HA TYR A 52 1.318 37.469 -1.115 1.00 5.33 H new ATOM 0 HB2 TYR A 52 1.842 36.952 1.138 1.00 75.21 H new ATOM 0 HB3 TYR A 52 1.481 38.667 1.135 1.00 75.21 H new ATOM 0 HD1 TYR A 52 -0.956 39.353 1.791 1.00 12.25 H new ATOM 0 HD2 TYR A 52 0.702 35.517 2.625 1.00 11.30 H new ATOM 0 HE1 TYR A 52 -2.646 39.004 3.537 1.00 33.55 H new ATOM 0 HE2 TYR A 52 -0.990 35.163 4.369 1.00 14.40 H new ATOM 0 HH TYR A 52 -2.735 35.986 5.446 1.00 4.34 H new ATOM 749 N GLU A 53 0.224 35.153 -0.294 1.00 65.42 N ATOM 750 CA GLU A 53 -0.493 33.886 -0.374 1.00 33.24 C ATOM 751 C GLU A 53 0.222 32.804 0.431 1.00 71.14 C ATOM 752 O GLU A 53 1.352 32.428 0.118 1.00 42.14 O ATOM 753 CB GLU A 53 -0.633 33.444 -1.832 1.00 14.11 C ATOM 754 CG GLU A 53 -1.239 32.060 -1.993 1.00 70.11 C ATOM 755 CD GLU A 53 -1.233 31.585 -3.433 1.00 72.30 C ATOM 756 OE1 GLU A 53 -0.463 32.147 -4.240 1.00 11.14 O ATOM 757 OE2 GLU A 53 -1.998 30.651 -3.753 1.00 52.34 O ATOM 0 H GLU A 53 1.209 35.065 -0.044 1.00 65.42 H new ATOM 0 HA GLU A 53 -1.486 34.033 0.050 1.00 33.24 H new ATOM 0 HB2 GLU A 53 -1.252 34.167 -2.364 1.00 14.11 H new ATOM 0 HB3 GLU A 53 0.350 33.458 -2.303 1.00 14.11 H new ATOM 0 HG2 GLU A 53 -0.685 31.351 -1.378 1.00 70.11 H new ATOM 0 HG3 GLU A 53 -2.264 32.071 -1.622 1.00 70.11 H new ATOM 764 N CYS A 54 -0.444 32.308 1.467 1.00 13.33 N ATOM 765 CA CYS A 54 0.127 31.270 2.318 1.00 2.41 C ATOM 766 C CYS A 54 0.480 30.031 1.502 1.00 42.43 C ATOM 767 O CYS A 54 -0.390 29.322 0.996 1.00 11.23 O ATOM 768 CB CYS A 54 -0.852 30.900 3.433 1.00 25.42 C ATOM 769 SG CYS A 54 -0.182 29.739 4.648 1.00 42.53 S ATOM 0 H CYS A 54 -1.380 32.608 1.738 1.00 13.33 H new ATOM 0 HA CYS A 54 1.042 31.662 2.763 1.00 2.41 H new ATOM 0 HB2 CYS A 54 -1.161 31.810 3.948 1.00 25.42 H new ATOM 0 HB3 CYS A 54 -1.747 30.466 2.987 1.00 25.42 H new ATOM 0 HG CYS A 54 1.114 29.712 4.554 1.00 42.53 H new ATOM 775 N PRO A 55 1.788 29.764 1.367 1.00 34.11 N ATOM 776 CA PRO A 55 2.286 28.611 0.612 1.00 71.34 C ATOM 777 C PRO A 55 1.987 27.288 1.309 1.00 71.14 C ATOM 778 O PRO A 55 2.172 26.216 0.732 1.00 31.12 O ATOM 779 CB PRO A 55 3.796 28.853 0.550 1.00 41.04 C ATOM 780 CG PRO A 55 4.093 29.701 1.738 1.00 32.00 C ATOM 781 CD PRO A 55 2.880 30.566 1.943 1.00 41.25 C ATOM 0 HA PRO A 55 1.813 28.530 -0.367 1.00 71.34 H new ATOM 0 HB2 PRO A 55 4.349 27.914 0.585 1.00 41.04 H new ATOM 0 HB3 PRO A 55 4.079 29.355 -0.375 1.00 41.04 H new ATOM 0 HG2 PRO A 55 4.287 29.087 2.617 1.00 32.00 H new ATOM 0 HG3 PRO A 55 4.982 30.309 1.571 1.00 32.00 H new ATOM 0 HD2 PRO A 55 2.710 30.776 2.999 1.00 41.25 H new ATOM 0 HD3 PRO A 55 2.982 31.527 1.439 1.00 41.25 H new ATOM 789 N ASP A 56 1.524 27.371 2.551 1.00 74.31 N ATOM 790 CA ASP A 56 1.197 26.179 3.326 1.00 3.52 C ATOM 791 C ASP A 56 -0.193 25.663 2.969 1.00 62.51 C ATOM 792 O ASP A 56 -0.355 24.503 2.588 1.00 75.32 O ATOM 793 CB ASP A 56 1.273 26.483 4.823 1.00 31.14 C ATOM 794 CG ASP A 56 2.507 27.283 5.190 1.00 23.34 C ATOM 795 OD1 ASP A 56 2.354 28.373 5.780 1.00 71.31 O ATOM 796 OD2 ASP A 56 3.627 26.819 4.887 1.00 11.23 O ATOM 0 H ASP A 56 1.367 28.250 3.043 1.00 74.31 H new ATOM 0 HA ASP A 56 1.925 25.405 3.082 1.00 3.52 H new ATOM 0 HB2 ASP A 56 0.383 27.035 5.124 1.00 31.14 H new ATOM 0 HB3 ASP A 56 1.271 25.547 5.381 1.00 31.14 H new ATOM 801 N CYS A 57 -1.191 26.529 3.096 1.00 52.44 N ATOM 802 CA CYS A 57 -2.568 26.160 2.788 1.00 73.12 C ATOM 803 C CYS A 57 -3.058 26.881 1.536 1.00 10.03 C ATOM 804 O CYS A 57 -4.260 27.044 1.331 1.00 31.34 O ATOM 805 CB CYS A 57 -3.482 26.486 3.970 1.00 52.42 C ATOM 806 SG CYS A 57 -3.504 28.236 4.425 1.00 50.24 S ATOM 0 H CYS A 57 -1.073 27.492 3.410 1.00 52.44 H new ATOM 0 HA CYS A 57 -2.597 25.087 2.601 1.00 73.12 H new ATOM 0 HB2 CYS A 57 -4.497 26.172 3.728 1.00 52.42 H new ATOM 0 HB3 CYS A 57 -3.164 25.901 4.833 1.00 52.42 H new ATOM 0 HG CYS A 57 -2.286 28.690 4.461 1.00 50.24 H new ATOM 812 N GLY A 58 -2.117 27.313 0.702 1.00 11.20 N ATOM 813 CA GLY A 58 -2.472 28.014 -0.518 1.00 74.22 C ATOM 814 C GLY A 58 -3.553 29.053 -0.296 1.00 51.32 C ATOM 815 O GLY A 58 -4.478 29.179 -1.099 1.00 43.53 O ATOM 0 H GLY A 58 -1.115 27.190 0.850 1.00 11.20 H new ATOM 0 HA2 GLY A 58 -1.585 28.499 -0.926 1.00 74.22 H new ATOM 0 HA3 GLY A 58 -2.812 27.293 -1.262 1.00 74.22 H new ATOM 819 N PHE A 59 -3.439 29.799 0.798 1.00 44.24 N ATOM 820 CA PHE A 59 -4.415 30.831 1.125 1.00 54.53 C ATOM 821 C PHE A 59 -3.977 32.187 0.579 1.00 11.41 C ATOM 822 O PHE A 59 -3.102 32.843 1.145 1.00 74.42 O ATOM 823 CB PHE A 59 -4.610 30.918 2.640 1.00 60.41 C ATOM 824 CG PHE A 59 -5.436 32.095 3.072 1.00 34.12 C ATOM 825 CD1 PHE A 59 -6.634 32.387 2.440 1.00 34.31 C ATOM 826 CD2 PHE A 59 -5.016 32.909 4.111 1.00 3.50 C ATOM 827 CE1 PHE A 59 -7.396 33.470 2.835 1.00 32.15 C ATOM 828 CE2 PHE A 59 -5.774 33.994 4.511 1.00 24.12 C ATOM 829 CZ PHE A 59 -6.966 34.274 3.873 1.00 20.30 C ATOM 0 H PHE A 59 -2.680 29.708 1.473 1.00 44.24 H new ATOM 0 HA PHE A 59 -5.362 30.560 0.659 1.00 54.53 H new ATOM 0 HB2 PHE A 59 -5.086 30.002 2.990 1.00 60.41 H new ATOM 0 HB3 PHE A 59 -3.634 30.973 3.121 1.00 60.41 H new ATOM 0 HD1 PHE A 59 -6.976 31.761 1.629 1.00 34.31 H new ATOM 0 HD2 PHE A 59 -4.085 32.694 4.615 1.00 3.50 H new ATOM 0 HE1 PHE A 59 -8.327 33.688 2.333 1.00 32.15 H new ATOM 0 HE2 PHE A 59 -5.434 34.622 5.321 1.00 24.12 H new ATOM 0 HZ PHE A 59 -7.561 35.120 4.185 1.00 20.30 H new ATOM 839 N MET A 60 -4.592 32.601 -0.524 1.00 45.14 N ATOM 840 CA MET A 60 -4.266 33.879 -1.147 1.00 4.03 C ATOM 841 C MET A 60 -4.930 35.032 -0.401 1.00 74.13 C ATOM 842 O MET A 60 -6.152 35.069 -0.259 1.00 2.43 O ATOM 843 CB MET A 60 -4.704 33.883 -2.612 1.00 54.53 C ATOM 844 CG MET A 60 -4.103 32.752 -3.430 1.00 41.12 C ATOM 845 SD MET A 60 -5.195 32.194 -4.752 1.00 44.44 S ATOM 846 CE MET A 60 -5.107 30.418 -4.537 1.00 41.45 C ATOM 0 H MET A 60 -5.319 32.070 -1.005 1.00 45.14 H new ATOM 0 HA MET A 60 -3.185 34.014 -1.099 1.00 4.03 H new ATOM 0 HB2 MET A 60 -5.791 33.815 -2.658 1.00 54.53 H new ATOM 0 HB3 MET A 60 -4.425 34.835 -3.063 1.00 54.53 H new ATOM 0 HG2 MET A 60 -3.158 33.083 -3.860 1.00 41.12 H new ATOM 0 HG3 MET A 60 -3.878 31.913 -2.772 1.00 41.12 H new ATOM 0 HE1 MET A 60 -5.948 29.948 -5.046 1.00 41.45 H new ATOM 0 HE2 MET A 60 -4.173 30.046 -4.959 1.00 41.45 H new ATOM 0 HE3 MET A 60 -5.146 30.178 -3.475 1.00 41.45 H new ATOM 856 N GLY A 61 -4.118 35.971 0.073 1.00 43.41 N ATOM 857 CA GLY A 61 -4.646 37.112 0.798 1.00 2.12 C ATOM 858 C GLY A 61 -4.025 38.421 0.352 1.00 23.13 C ATOM 859 O GLY A 61 -3.126 38.452 -0.489 1.00 74.51 O ATOM 0 H GLY A 61 -3.103 35.962 -0.032 1.00 43.41 H new ATOM 0 HA2 GLY A 61 -5.726 37.159 0.658 1.00 2.12 H new ATOM 0 HA3 GLY A 61 -4.469 36.974 1.865 1.00 2.12 H new ATOM 863 N PRO A 62 -4.508 39.534 0.922 1.00 14.54 N ATOM 864 CA PRO A 62 -4.010 40.873 0.593 1.00 42.10 C ATOM 865 C PRO A 62 -2.594 41.107 1.108 1.00 43.22 C ATOM 866 O PRO A 62 -2.232 42.227 1.470 1.00 21.42 O ATOM 867 CB PRO A 62 -4.997 41.804 1.302 1.00 71.32 C ATOM 868 CG PRO A 62 -5.542 40.992 2.426 1.00 4.45 C ATOM 869 CD PRO A 62 -5.579 39.573 1.933 1.00 61.42 C ATOM 0 HA PRO A 62 -3.951 41.032 -0.484 1.00 42.10 H new ATOM 0 HB2 PRO A 62 -4.501 42.703 1.667 1.00 71.32 H new ATOM 0 HB3 PRO A 62 -5.789 42.129 0.628 1.00 71.32 H new ATOM 0 HG2 PRO A 62 -4.913 41.081 3.312 1.00 4.45 H new ATOM 0 HG3 PRO A 62 -6.538 41.334 2.707 1.00 4.45 H new ATOM 0 HD2 PRO A 62 -5.396 38.863 2.739 1.00 61.42 H new ATOM 0 HD3 PRO A 62 -6.548 39.323 1.501 1.00 61.42 H new