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 160:sc= 0.636 USER MOD Set 1.2: A 35 CYS SG : rot -99:sc= 0.511 USER MOD Set 1.3: A 54 CYS SG : rot 9:sc= 1.66 USER MOD Set 1.4: A 57 CYS SG : rot -48:sc= 1.01 USER MOD Set 2.1: A 13 HIS : no HD1:sc= -0.223 X(o=-0.52,f=-0.41) USER MOD Set 2.2: A 40 SER OG : rot 45:sc= -0.298 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 15 CYS SG : rot -170:sc= -0.422 USER MOD Single : A 17 SER OG : rot -160:sc= 0 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= 0.322 F(o=-0.57,f=0.32) USER MOD Single : A 25 MET CE :methyl 146:sc= -0.437 (180deg=-2.37!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 40:sc= 0.0266! USER MOD Single : A 31 LYS NZ :NH3+ -170:sc= 0.559 (180deg=0.52) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 42 CYS SG : rot -170:sc= -1.85! 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 100:sc= -0.579 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.651 K(o=-0.65,f=-3.8!) USER MOD Single : A 49 SER OG : rot 123:sc= -1.03! USER MOD Single : A 50 ASN : amide:sc=-0.00615 X(o=-0.0061,f=-0.39) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl -165:sc= -0.0144 (180deg=-0.268) USER MOD ----------------------------------------------------------------- ATOM 162 N HIS A 13 12.332 27.327 9.280 1.00 3.10 N ATOM 163 CA HIS A 13 11.753 28.562 8.763 1.00 20.11 C ATOM 164 C HIS A 13 12.235 28.835 7.342 1.00 65.13 C ATOM 165 O HIS A 13 13.375 29.250 7.133 1.00 51.32 O ATOM 166 CB HIS A 13 12.113 29.738 9.671 1.00 0.11 C ATOM 167 CG HIS A 13 11.111 29.985 10.757 1.00 42.33 C ATOM 168 ND1 HIS A 13 11.167 31.076 11.598 1.00 1.32 N ATOM 169 CD2 HIS A 13 10.022 29.276 11.135 1.00 64.31 C ATOM 170 CE1 HIS A 13 10.157 31.026 12.448 1.00 1.02 C ATOM 171 NE2 HIS A 13 9.447 29.943 12.188 1.00 51.20 N ATOM 0 HA HIS A 13 10.669 28.446 8.744 1.00 20.11 H new ATOM 0 HB2 HIS A 13 13.088 29.553 10.123 1.00 0.11 H new ATOM 0 HB3 HIS A 13 12.209 30.639 9.065 1.00 0.11 H new ATOM 0 HD2 HIS A 13 9.671 28.356 10.691 1.00 64.31 H new ATOM 0 HE1 HIS A 13 9.947 31.748 13.224 1.00 1.02 H new ATOM 0 HE2 HIS A 13 8.608 29.650 12.688 1.00 51.20 H new ATOM 179 N GLN A 14 11.361 28.598 6.369 1.00 30.13 N ATOM 180 CA GLN A 14 11.699 28.817 4.968 1.00 4.10 C ATOM 181 C GLN A 14 10.628 29.652 4.273 1.00 23.35 C ATOM 182 O GLN A 14 9.506 29.774 4.767 1.00 43.15 O ATOM 183 CB GLN A 14 11.867 27.479 4.247 1.00 64.24 C ATOM 184 CG GLN A 14 13.302 26.976 4.224 1.00 72.05 C ATOM 185 CD GLN A 14 13.395 25.471 4.381 1.00 44.10 C ATOM 186 OE1 GLN A 14 12.914 24.907 5.364 1.00 55.02 O ATOM 187 NE2 GLN A 14 14.018 24.812 3.411 1.00 74.42 N ATOM 0 H GLN A 14 10.413 28.254 6.525 1.00 30.13 H new ATOM 0 HA GLN A 14 12.641 29.363 4.929 1.00 4.10 H new ATOM 0 HB2 GLN A 14 11.237 26.733 4.732 1.00 64.24 H new ATOM 0 HB3 GLN A 14 11.510 27.581 3.222 1.00 64.24 H new ATOM 0 HG2 GLN A 14 13.771 27.269 3.285 1.00 72.05 H new ATOM 0 HG3 GLN A 14 13.864 27.457 5.025 1.00 72.05 H new ATOM 0 HE21 GLN A 14 14.402 25.320 2.614 1.00 74.42 H new ATOM 0 HE22 GLN A 14 14.113 23.798 3.463 1.00 74.42 H new ATOM 196 N CYS A 15 10.982 30.224 3.128 1.00 73.41 N ATOM 197 CA CYS A 15 10.051 31.048 2.366 1.00 54.22 C ATOM 198 C CYS A 15 8.844 30.231 1.915 1.00 64.02 C ATOM 199 O CYS A 15 8.976 29.066 1.539 1.00 13.01 O ATOM 200 CB CYS A 15 10.753 31.657 1.151 1.00 34.20 C ATOM 201 SG CYS A 15 9.852 33.026 0.387 1.00 11.02 S ATOM 0 H CYS A 15 11.907 30.132 2.707 1.00 73.41 H new ATOM 0 HA CYS A 15 9.701 31.851 3.015 1.00 54.22 H new ATOM 0 HB2 CYS A 15 11.739 32.009 1.453 1.00 34.20 H new ATOM 0 HB3 CYS A 15 10.908 30.877 0.405 1.00 34.20 H new ATOM 0 HG CYS A 15 10.412 33.336 -0.744 1.00 11.02 H new ATOM 207 N VAL A 16 7.668 30.849 1.956 1.00 3.22 N ATOM 208 CA VAL A 16 6.438 30.179 1.552 1.00 12.45 C ATOM 209 C VAL A 16 6.360 30.039 0.036 1.00 5.14 C ATOM 210 O VAL A 16 5.723 29.122 -0.481 1.00 14.13 O ATOM 211 CB VAL A 16 5.195 30.941 2.051 1.00 70.43 C ATOM 212 CG1 VAL A 16 5.251 31.125 3.559 1.00 1.55 C ATOM 213 CG2 VAL A 16 5.074 32.283 1.345 1.00 63.31 C ATOM 0 H VAL A 16 7.541 31.813 2.265 1.00 3.22 H new ATOM 0 HA VAL A 16 6.454 29.187 2.004 1.00 12.45 H new ATOM 0 HB VAL A 16 4.309 30.351 1.814 1.00 70.43 H new ATOM 0 HG11 VAL A 16 4.365 31.665 3.893 1.00 1.55 H new ATOM 0 HG12 VAL A 16 5.285 30.149 4.044 1.00 1.55 H new ATOM 0 HG13 VAL A 16 6.143 31.693 3.823 1.00 1.55 H new ATOM 0 HG21 VAL A 16 4.191 32.808 1.710 1.00 63.31 H new ATOM 0 HG22 VAL A 16 5.962 32.882 1.548 1.00 63.31 H new ATOM 0 HG23 VAL A 16 4.983 32.122 0.271 1.00 63.31 H new ATOM 223 N SER A 17 7.015 30.954 -0.671 1.00 50.32 N ATOM 224 CA SER A 17 7.018 30.935 -2.129 1.00 71.03 C ATOM 225 C SER A 17 7.984 29.878 -2.657 1.00 13.23 C ATOM 226 O SER A 17 7.578 28.937 -3.339 1.00 65.43 O ATOM 227 CB SER A 17 7.400 32.311 -2.678 1.00 24.01 C ATOM 228 OG SER A 17 6.695 32.597 -3.873 1.00 43.53 O ATOM 0 H SER A 17 7.550 31.718 -0.258 1.00 50.32 H new ATOM 0 HA SER A 17 6.012 30.684 -2.466 1.00 71.03 H new ATOM 0 HB2 SER A 17 7.184 33.076 -1.933 1.00 24.01 H new ATOM 0 HB3 SER A 17 8.473 32.345 -2.868 1.00 24.01 H new ATOM 0 HG SER A 17 7.163 33.302 -4.368 1.00 43.53 H new ATOM 234 N CYS A 18 9.262 30.042 -2.335 1.00 62.42 N ATOM 235 CA CYS A 18 10.288 29.103 -2.777 1.00 35.33 C ATOM 236 C CYS A 18 10.792 28.261 -1.609 1.00 65.35 C ATOM 237 O CYS A 18 10.444 27.088 -1.480 1.00 52.00 O ATOM 238 CB CYS A 18 11.453 29.854 -3.421 1.00 42.21 C ATOM 239 SG CYS A 18 11.230 30.191 -5.184 1.00 25.44 S ATOM 0 H CYS A 18 9.613 30.815 -1.770 1.00 62.42 H new ATOM 0 HA CYS A 18 9.843 28.437 -3.516 1.00 35.33 H new ATOM 0 HB2 CYS A 18 11.596 30.799 -2.897 1.00 42.21 H new ATOM 0 HB3 CYS A 18 12.365 29.273 -3.286 1.00 42.21 H new ATOM 0 HG CYS A 18 12.266 30.831 -5.638 1.00 25.44 H new ATOM 245 N GLY A 19 11.618 28.868 -0.762 1.00 20.40 N ATOM 246 CA GLY A 19 12.159 28.158 0.382 1.00 4.35 C ATOM 247 C GLY A 19 13.514 28.690 0.806 1.00 65.41 C ATOM 248 O GLY A 19 14.400 27.921 1.182 1.00 71.23 O ATOM 0 H GLY A 19 11.922 29.838 -0.848 1.00 20.40 H new ATOM 0 HA2 GLY A 19 11.463 28.237 1.217 1.00 4.35 H new ATOM 0 HA3 GLY A 19 12.247 27.099 0.140 1.00 4.35 H new ATOM 252 N ILE A 20 13.678 30.007 0.744 1.00 74.33 N ATOM 253 CA ILE A 20 14.935 30.639 1.123 1.00 12.13 C ATOM 254 C ILE A 20 15.342 30.247 2.540 1.00 54.13 C ATOM 255 O ILE A 20 14.496 30.100 3.421 1.00 71.12 O ATOM 256 CB ILE A 20 14.843 32.174 1.034 1.00 74.22 C ATOM 257 CG1 ILE A 20 14.517 32.604 -0.398 1.00 4.41 C ATOM 258 CG2 ILE A 20 16.143 32.811 1.502 1.00 75.31 C ATOM 259 CD1 ILE A 20 13.110 33.134 -0.565 1.00 4.13 C ATOM 0 H ILE A 20 12.956 30.657 0.435 1.00 74.33 H new ATOM 0 HA ILE A 20 15.690 30.287 0.420 1.00 12.13 H new ATOM 0 HB ILE A 20 14.040 32.514 1.688 1.00 74.22 H new ATOM 0 HG12 ILE A 20 15.225 33.373 -0.708 1.00 4.41 H new ATOM 0 HG13 ILE A 20 14.658 31.753 -1.065 1.00 4.41 H new ATOM 0 HG21 ILE A 20 16.062 33.896 1.433 1.00 75.31 H new ATOM 0 HG22 ILE A 20 16.336 32.526 2.536 1.00 75.31 H new ATOM 0 HG23 ILE A 20 16.964 32.468 0.872 1.00 75.31 H new ATOM 0 HD11 ILE A 20 12.950 33.419 -1.605 1.00 4.13 H new ATOM 0 HD12 ILE A 20 12.394 32.360 -0.287 1.00 4.13 H new ATOM 0 HD13 ILE A 20 12.971 34.005 0.076 1.00 4.13 H new ATOM 271 N ASN A 21 16.643 30.081 2.751 1.00 3.31 N ATOM 272 CA ASN A 21 17.163 29.708 4.061 1.00 22.35 C ATOM 273 C ASN A 21 17.179 30.908 5.003 1.00 35.01 C ATOM 274 O ASN A 21 18.233 31.308 5.498 1.00 72.11 O ATOM 275 CB ASN A 21 18.575 29.132 3.928 1.00 75.00 C ATOM 276 CG ASN A 21 19.473 29.999 3.067 1.00 25.45 C ATOM 277 OD1 ASN A 21 19.640 29.611 1.808 1.00 44.05 O flip ATOM 278 ND2 ASN A 21 20.011 31.005 3.530 1.00 21.34 N flip ATOM 0 H ASN A 21 17.357 30.199 2.032 1.00 3.31 H new ATOM 0 HA ASN A 21 16.505 28.947 4.481 1.00 22.35 H new ATOM 0 HB2 ASN A 21 19.017 29.027 4.919 1.00 75.00 H new ATOM 0 HB3 ASN A 21 18.518 28.132 3.497 1.00 75.00 H new ATOM 0 HD21 ASN A 21 19.854 31.265 4.504 1.00 21.34 H new ATOM 0 HD22 ASN A 21 20.614 31.578 2.940 1.00 21.34 H new ATOM 285 N ILE A 22 16.003 31.477 5.246 1.00 12.23 N ATOM 286 CA ILE A 22 15.881 32.630 6.130 1.00 50.24 C ATOM 287 C ILE A 22 15.440 32.208 7.527 1.00 22.00 C ATOM 288 O ILE A 22 14.756 32.955 8.225 1.00 0.34 O ATOM 289 CB ILE A 22 14.878 33.660 5.576 1.00 20.24 C ATOM 290 CG1 ILE A 22 13.514 33.005 5.351 1.00 73.12 C ATOM 291 CG2 ILE A 22 15.401 34.266 4.283 1.00 51.32 C ATOM 292 CD1 ILE A 22 12.430 33.986 4.962 1.00 34.42 C ATOM 0 H ILE A 22 15.122 31.159 4.843 1.00 12.23 H new ATOM 0 HA ILE A 22 16.868 33.090 6.187 1.00 50.24 H new ATOM 0 HB ILE A 22 14.760 34.460 6.307 1.00 20.24 H new ATOM 0 HG12 ILE A 22 13.607 32.250 4.570 1.00 73.12 H new ATOM 0 HG13 ILE A 22 13.214 32.487 6.262 1.00 73.12 H new ATOM 0 HG21 ILE A 22 14.681 34.992 3.904 1.00 51.32 H new ATOM 0 HG22 ILE A 22 16.352 34.763 4.473 1.00 51.32 H new ATOM 0 HG23 ILE A 22 15.545 33.478 3.544 1.00 51.32 H new ATOM 0 HD11 ILE A 22 11.491 33.452 4.819 1.00 34.42 H new ATOM 0 HD12 ILE A 22 12.309 34.727 5.752 1.00 34.42 H new ATOM 0 HD13 ILE A 22 12.708 34.487 4.035 1.00 34.42 H new ATOM 304 N ALA A 23 15.839 31.006 7.929 1.00 32.42 N ATOM 305 CA ALA A 23 15.488 30.485 9.245 1.00 44.12 C ATOM 306 C ALA A 23 16.417 31.040 10.320 1.00 71.12 C ATOM 307 O ALA A 23 17.614 30.755 10.327 1.00 13.43 O ATOM 308 CB ALA A 23 15.533 28.964 9.240 1.00 41.22 C ATOM 0 H ALA A 23 16.405 30.375 7.363 1.00 32.42 H new ATOM 0 HA ALA A 23 14.473 30.806 9.477 1.00 44.12 H new ATOM 0 HB1 ALA A 23 15.269 28.589 10.229 1.00 41.22 H new ATOM 0 HB2 ALA A 23 14.824 28.581 8.506 1.00 41.22 H new ATOM 0 HB3 ALA A 23 16.538 28.631 8.982 1.00 41.22 H new ATOM 314 N GLY A 24 15.857 31.835 11.227 1.00 74.42 N ATOM 315 CA GLY A 24 16.649 32.417 12.293 1.00 5.44 C ATOM 316 C GLY A 24 16.877 33.904 12.101 1.00 61.41 C ATOM 317 O GLY A 24 17.121 34.631 13.064 1.00 73.45 O ATOM 0 H GLY A 24 14.868 32.086 11.242 1.00 74.42 H new ATOM 0 HA2 GLY A 24 16.148 32.250 13.247 1.00 5.44 H new ATOM 0 HA3 GLY A 24 17.612 31.909 12.345 1.00 5.44 H new ATOM 321 N MET A 25 16.799 34.356 10.854 1.00 63.13 N ATOM 322 CA MET A 25 16.999 35.766 10.539 1.00 63.34 C ATOM 323 C MET A 25 15.740 36.573 10.836 1.00 53.23 C ATOM 324 O MET A 25 14.752 36.038 11.339 1.00 22.30 O ATOM 325 CB MET A 25 17.390 35.931 9.069 1.00 45.31 C ATOM 326 CG MET A 25 16.269 35.596 8.100 1.00 75.52 C ATOM 327 SD MET A 25 15.994 36.893 6.879 1.00 53.43 S ATOM 328 CE MET A 25 17.465 36.727 5.871 1.00 72.34 C ATOM 0 H MET A 25 16.599 33.767 10.046 1.00 63.13 H new ATOM 0 HA MET A 25 17.807 36.142 11.167 1.00 63.34 H new ATOM 0 HB2 MET A 25 17.710 36.959 8.900 1.00 45.31 H new ATOM 0 HB3 MET A 25 18.247 35.292 8.856 1.00 45.31 H new ATOM 0 HG2 MET A 25 16.504 34.664 7.587 1.00 75.52 H new ATOM 0 HG3 MET A 25 15.349 35.428 8.659 1.00 75.52 H new ATOM 0 HE1 MET A 25 17.223 36.957 4.833 1.00 72.34 H new ATOM 0 HE2 MET A 25 18.230 37.417 6.227 1.00 72.34 H new ATOM 0 HE3 MET A 25 17.839 35.705 5.938 1.00 72.34 H new ATOM 338 N SER A 26 15.782 37.864 10.521 1.00 33.02 N ATOM 339 CA SER A 26 14.645 38.746 10.759 1.00 71.14 C ATOM 340 C SER A 26 13.865 38.986 9.469 1.00 20.24 C ATOM 341 O SER A 26 13.846 40.097 8.940 1.00 31.42 O ATOM 342 CB SER A 26 15.120 40.080 11.337 1.00 53.44 C ATOM 343 OG SER A 26 14.022 40.880 11.742 1.00 21.11 O ATOM 0 H SER A 26 16.591 38.322 10.101 1.00 33.02 H new ATOM 0 HA SER A 26 13.984 38.262 11.478 1.00 71.14 H new ATOM 0 HB2 SER A 26 15.775 39.898 12.189 1.00 53.44 H new ATOM 0 HB3 SER A 26 15.708 40.615 10.591 1.00 53.44 H new ATOM 0 HG SER A 26 14.352 41.727 12.109 1.00 21.11 H new ATOM 349 N ALA A 27 13.223 37.935 8.970 1.00 53.14 N ATOM 350 CA ALA A 27 12.439 38.031 7.744 1.00 25.41 C ATOM 351 C ALA A 27 10.967 38.280 8.052 1.00 51.43 C ATOM 352 O ALA A 27 10.544 38.213 9.205 1.00 21.24 O ATOM 353 CB ALA A 27 12.600 36.765 6.915 1.00 2.00 C ATOM 0 H ALA A 27 13.230 37.008 9.395 1.00 53.14 H new ATOM 0 HA ALA A 27 12.811 38.879 7.169 1.00 25.41 H new ATOM 0 HB1 ALA A 27 12.010 36.850 6.003 1.00 2.00 H new ATOM 0 HB2 ALA A 27 13.650 36.631 6.656 1.00 2.00 H new ATOM 0 HB3 ALA A 27 12.256 35.906 7.491 1.00 2.00 H new ATOM 359 N ALA A 28 10.191 38.570 7.012 1.00 31.24 N ATOM 360 CA ALA A 28 8.765 38.828 7.172 1.00 3.30 C ATOM 361 C ALA A 28 8.072 37.666 7.875 1.00 51.12 C ATOM 362 O ALA A 28 7.771 36.644 7.258 1.00 72.33 O ATOM 363 CB ALA A 28 8.121 39.089 5.818 1.00 4.14 C ATOM 0 H ALA A 28 10.526 38.632 6.051 1.00 31.24 H new ATOM 0 HA ALA A 28 8.649 39.715 7.794 1.00 3.30 H new ATOM 0 HB1 ALA A 28 7.056 39.280 5.952 1.00 4.14 H new ATOM 0 HB2 ALA A 28 8.590 39.957 5.353 1.00 4.14 H new ATOM 0 HB3 ALA A 28 8.255 38.218 5.177 1.00 4.14 H new ATOM 369 N THR A 29 7.821 37.828 9.170 1.00 1.53 N ATOM 370 CA THR A 29 7.165 36.792 9.957 1.00 10.24 C ATOM 371 C THR A 29 5.776 37.236 10.402 1.00 71.14 C ATOM 372 O THR A 29 5.578 38.383 10.801 1.00 0.45 O ATOM 373 CB THR A 29 7.995 36.421 11.201 1.00 50.11 C ATOM 374 OG1 THR A 29 9.378 36.711 10.971 1.00 63.22 O ATOM 375 CG2 THR A 29 7.830 34.948 11.542 1.00 60.24 C ATOM 0 H THR A 29 8.062 38.668 9.696 1.00 1.53 H new ATOM 0 HA THR A 29 7.075 35.916 9.314 1.00 10.24 H new ATOM 0 HB THR A 29 7.635 37.014 12.041 1.00 50.11 H new ATOM 0 HG1 THR A 29 9.458 37.554 10.477 1.00 63.22 H new ATOM 0 HG21 THR A 29 8.425 34.710 12.423 1.00 60.24 H new ATOM 0 HG22 THR A 29 6.780 34.737 11.745 1.00 60.24 H new ATOM 0 HG23 THR A 29 8.166 34.340 10.702 1.00 60.24 H new ATOM 383 N PHE A 30 4.816 36.320 10.330 1.00 60.33 N ATOM 384 CA PHE A 30 3.444 36.617 10.724 1.00 1.15 C ATOM 385 C PHE A 30 2.705 35.344 11.124 1.00 30.55 C ATOM 386 O PHE A 30 3.126 34.236 10.790 1.00 42.00 O ATOM 387 CB PHE A 30 2.702 37.314 9.582 1.00 32.41 C ATOM 388 CG PHE A 30 2.264 36.377 8.493 1.00 50.04 C ATOM 389 CD1 PHE A 30 3.198 35.729 7.701 1.00 23.21 C ATOM 390 CD2 PHE A 30 0.918 36.145 8.260 1.00 51.24 C ATOM 391 CE1 PHE A 30 2.799 34.866 6.698 1.00 71.11 C ATOM 392 CE2 PHE A 30 0.513 35.283 7.258 1.00 15.23 C ATOM 393 CZ PHE A 30 1.454 34.644 6.476 1.00 61.23 C ATOM 0 H PHE A 30 4.963 35.365 10.002 1.00 60.33 H new ATOM 0 HA PHE A 30 3.477 37.283 11.586 1.00 1.15 H new ATOM 0 HB2 PHE A 30 1.827 37.824 9.985 1.00 32.41 H new ATOM 0 HB3 PHE A 30 3.348 38.080 9.153 1.00 32.41 H new ATOM 0 HD1 PHE A 30 4.251 35.900 7.870 1.00 23.21 H new ATOM 0 HD2 PHE A 30 0.177 36.643 8.868 1.00 51.24 H new ATOM 0 HE1 PHE A 30 3.538 34.366 6.089 1.00 71.11 H new ATOM 0 HE2 PHE A 30 -0.539 35.110 7.087 1.00 15.23 H new ATOM 0 HZ PHE A 30 1.139 33.972 5.692 1.00 61.23 H new ATOM 403 N LYS A 31 1.600 35.509 11.843 1.00 11.04 N ATOM 404 CA LYS A 31 0.800 34.375 12.290 1.00 71.32 C ATOM 405 C LYS A 31 -0.379 34.137 11.351 1.00 3.21 C ATOM 406 O LYS A 31 -1.175 35.042 11.098 1.00 42.21 O ATOM 407 CB LYS A 31 0.292 34.612 13.714 1.00 72.42 C ATOM 408 CG LYS A 31 -0.733 33.589 14.172 1.00 74.32 C ATOM 409 CD LYS A 31 -1.247 33.900 15.568 1.00 64.03 C ATOM 410 CE LYS A 31 -0.267 33.441 16.637 1.00 71.11 C ATOM 411 NZ LYS A 31 -0.423 31.993 16.947 1.00 34.23 N ATOM 0 H LYS A 31 1.238 36.419 12.129 1.00 11.04 H new ATOM 0 HA LYS A 31 1.434 33.489 12.280 1.00 71.32 H new ATOM 0 HB2 LYS A 31 1.139 34.598 14.400 1.00 72.42 H new ATOM 0 HB3 LYS A 31 -0.149 35.607 13.773 1.00 72.42 H new ATOM 0 HG2 LYS A 31 -1.568 33.571 13.472 1.00 74.32 H new ATOM 0 HG3 LYS A 31 -0.286 32.595 14.161 1.00 74.32 H new ATOM 0 HD2 LYS A 31 -1.416 34.972 15.664 1.00 64.03 H new ATOM 0 HD3 LYS A 31 -2.209 33.411 15.720 1.00 64.03 H new ATOM 0 HE2 LYS A 31 0.752 33.633 16.302 1.00 71.11 H new ATOM 0 HE3 LYS A 31 -0.419 34.025 17.544 1.00 71.11 H new ATOM 0 HZ1 LYS A 31 0.137 31.756 17.790 1.00 34.23 H new ATOM 0 HZ2 LYS A 31 -1.425 31.783 17.127 1.00 34.23 H new ATOM 0 HZ3 LYS A 31 -0.090 31.427 16.140 1.00 34.23 H new ATOM 425 N CYS A 32 -0.485 32.916 10.840 1.00 63.04 N ATOM 426 CA CYS A 32 -1.567 32.560 9.929 1.00 33.32 C ATOM 427 C CYS A 32 -2.915 32.608 10.642 1.00 61.42 C ATOM 428 O CYS A 32 -3.121 31.973 11.677 1.00 44.43 O ATOM 429 CB CYS A 32 -1.334 31.165 9.347 1.00 22.21 C ATOM 430 SG CYS A 32 -2.402 30.761 7.945 1.00 14.55 S ATOM 0 H CYS A 32 0.165 32.156 11.041 1.00 63.04 H new ATOM 0 HA CYS A 32 -1.579 33.287 9.117 1.00 33.32 H new ATOM 0 HB2 CYS A 32 -0.294 31.084 9.032 1.00 22.21 H new ATOM 0 HB3 CYS A 32 -1.488 30.425 10.132 1.00 22.21 H new ATOM 0 HG CYS A 32 -1.875 29.787 7.265 1.00 14.55 H new ATOM 436 N PRO A 33 -3.856 33.379 10.077 1.00 21.02 N ATOM 437 CA PRO A 33 -5.200 33.529 10.642 1.00 11.45 C ATOM 438 C PRO A 33 -6.029 32.256 10.515 1.00 65.42 C ATOM 439 O PRO A 33 -7.132 32.165 11.052 1.00 14.32 O ATOM 440 CB PRO A 33 -5.814 34.653 9.803 1.00 20.14 C ATOM 441 CG PRO A 33 -5.078 34.604 8.509 1.00 54.21 C ATOM 442 CD PRO A 33 -3.680 34.163 8.843 1.00 13.23 C ATOM 0 HA PRO A 33 -5.171 33.743 11.710 1.00 11.45 H new ATOM 0 HB2 PRO A 33 -6.883 34.499 9.657 1.00 20.14 H new ATOM 0 HB3 PRO A 33 -5.695 35.621 10.290 1.00 20.14 H new ATOM 0 HG2 PRO A 33 -5.552 33.908 7.817 1.00 54.21 H new ATOM 0 HG3 PRO A 33 -5.074 35.581 8.025 1.00 54.21 H new ATOM 0 HD2 PRO A 33 -3.246 33.562 8.044 1.00 13.23 H new ATOM 0 HD3 PRO A 33 -3.016 35.014 8.998 1.00 13.23 H new ATOM 450 N ASP A 34 -5.489 31.274 9.801 1.00 70.21 N ATOM 451 CA ASP A 34 -6.178 30.004 9.604 1.00 32.31 C ATOM 452 C ASP A 34 -5.831 29.019 10.716 1.00 20.02 C ATOM 453 O ASP A 34 -6.717 28.473 11.374 1.00 13.15 O ATOM 454 CB ASP A 34 -5.813 29.406 8.244 1.00 1.24 C ATOM 455 CG ASP A 34 -6.856 28.427 7.743 1.00 31.12 C ATOM 456 OD1 ASP A 34 -7.774 28.859 7.015 1.00 2.34 O ATOM 457 OD2 ASP A 34 -6.755 27.228 8.080 1.00 52.24 O ATOM 0 H ASP A 34 -4.576 31.333 9.349 1.00 70.21 H new ATOM 0 HA ASP A 34 -7.251 30.193 9.633 1.00 32.31 H new ATOM 0 HB2 ASP A 34 -5.694 30.210 7.517 1.00 1.24 H new ATOM 0 HB3 ASP A 34 -4.851 28.900 8.319 1.00 1.24 H new ATOM 462 N CYS A 35 -4.537 28.796 10.919 1.00 14.12 N ATOM 463 CA CYS A 35 -4.073 27.875 11.951 1.00 42.23 C ATOM 464 C CYS A 35 -3.336 28.624 13.056 1.00 5.10 C ATOM 465 O CYS A 35 -3.552 28.373 14.241 1.00 42.21 O ATOM 466 CB CYS A 35 -3.158 26.812 11.340 1.00 11.32 C ATOM 467 SG CYS A 35 -1.893 27.476 10.232 1.00 61.42 S ATOM 0 H CYS A 35 -3.791 29.240 10.383 1.00 14.12 H new ATOM 0 HA CYS A 35 -4.944 27.387 12.387 1.00 42.23 H new ATOM 0 HB2 CYS A 35 -2.669 26.263 12.145 1.00 11.32 H new ATOM 0 HB3 CYS A 35 -3.768 26.096 10.790 1.00 11.32 H new ATOM 0 HG CYS A 35 -2.285 27.348 8.999 1.00 61.42 H new ATOM 473 N GLY A 36 -2.462 29.545 12.659 1.00 23.54 N ATOM 474 CA GLY A 36 -1.704 30.315 13.628 1.00 31.54 C ATOM 475 C GLY A 36 -0.263 29.857 13.733 1.00 44.52 C ATOM 476 O GLY A 36 0.406 30.118 14.732 1.00 22.15 O ATOM 0 H GLY A 36 -2.266 29.771 11.684 1.00 23.54 H new ATOM 0 HA2 GLY A 36 -1.728 31.368 13.349 1.00 31.54 H new ATOM 0 HA3 GLY A 36 -2.180 30.233 14.605 1.00 31.54 H new ATOM 480 N GLN A 37 0.216 29.173 12.699 1.00 50.12 N ATOM 481 CA GLN A 37 1.587 28.677 12.680 1.00 31.14 C ATOM 482 C GLN A 37 2.553 29.764 12.220 1.00 20.42 C ATOM 483 O GLN A 37 2.388 30.338 11.144 1.00 25.35 O ATOM 484 CB GLN A 37 1.698 27.457 11.764 1.00 41.54 C ATOM 485 CG GLN A 37 0.740 26.335 12.126 1.00 74.41 C ATOM 486 CD GLN A 37 1.224 25.510 13.302 1.00 2.43 C ATOM 487 OE1 GLN A 37 2.247 25.821 13.913 1.00 0.15 O ATOM 488 NE2 GLN A 37 0.490 24.452 13.627 1.00 44.25 N ATOM 0 H GLN A 37 -0.325 28.950 11.864 1.00 50.12 H new ATOM 0 HA GLN A 37 1.855 28.385 13.695 1.00 31.14 H new ATOM 0 HB2 GLN A 37 1.510 27.767 10.736 1.00 41.54 H new ATOM 0 HB3 GLN A 37 2.719 27.077 11.801 1.00 41.54 H new ATOM 0 HG2 GLN A 37 -0.236 26.758 12.362 1.00 74.41 H new ATOM 0 HG3 GLN A 37 0.605 25.685 11.262 1.00 74.41 H new ATOM 0 HE21 GLN A 37 -0.351 24.231 13.093 1.00 44.25 H new ATOM 0 HE22 GLN A 37 0.767 23.860 14.410 1.00 44.25 H new ATOM 497 N GLU A 38 3.560 30.040 13.043 1.00 41.33 N ATOM 498 CA GLU A 38 4.552 31.059 12.719 1.00 14.54 C ATOM 499 C GLU A 38 5.134 30.830 11.328 1.00 63.51 C ATOM 500 O GLU A 38 5.834 29.844 11.092 1.00 75.14 O ATOM 501 CB GLU A 38 5.673 31.060 13.760 1.00 22.02 C ATOM 502 CG GLU A 38 6.458 32.360 13.809 1.00 15.42 C ATOM 503 CD GLU A 38 7.763 32.226 14.568 1.00 23.13 C ATOM 504 OE1 GLU A 38 8.121 31.087 14.935 1.00 70.21 O ATOM 505 OE2 GLU A 38 8.427 33.259 14.796 1.00 30.30 O ATOM 0 H GLU A 38 3.710 29.573 13.937 1.00 41.33 H new ATOM 0 HA GLU A 38 4.055 32.029 12.730 1.00 14.54 H new ATOM 0 HB2 GLU A 38 5.244 30.867 14.743 1.00 22.02 H new ATOM 0 HB3 GLU A 38 6.358 30.240 13.545 1.00 22.02 H new ATOM 0 HG2 GLU A 38 6.666 32.693 12.792 1.00 15.42 H new ATOM 0 HG3 GLU A 38 5.847 33.131 14.278 1.00 15.42 H new ATOM 512 N ILE A 39 4.841 31.745 10.411 1.00 15.42 N ATOM 513 CA ILE A 39 5.335 31.643 9.044 1.00 42.20 C ATOM 514 C ILE A 39 6.510 32.588 8.812 1.00 35.11 C ATOM 515 O ILE A 39 6.507 33.725 9.282 1.00 14.45 O ATOM 516 CB ILE A 39 4.229 31.957 8.020 1.00 55.01 C ATOM 517 CG1 ILE A 39 2.880 31.433 8.517 1.00 13.44 C ATOM 518 CG2 ILE A 39 4.572 31.352 6.667 1.00 34.40 C ATOM 519 CD1 ILE A 39 1.750 31.643 7.534 1.00 60.25 C ATOM 0 H ILE A 39 4.263 32.566 10.590 1.00 15.42 H new ATOM 0 HA ILE A 39 5.666 30.614 8.905 1.00 42.20 H new ATOM 0 HB ILE A 39 4.158 33.039 7.905 1.00 55.01 H new ATOM 0 HG12 ILE A 39 2.970 30.368 8.732 1.00 13.44 H new ATOM 0 HG13 ILE A 39 2.631 31.928 9.456 1.00 13.44 H new ATOM 0 HG21 ILE A 39 3.780 31.583 5.954 1.00 34.40 H new ATOM 0 HG22 ILE A 39 5.514 31.768 6.311 1.00 34.40 H new ATOM 0 HG23 ILE A 39 4.668 30.271 6.766 1.00 34.40 H new ATOM 0 HD11 ILE A 39 0.825 31.247 7.953 1.00 60.25 H new ATOM 0 HD12 ILE A 39 1.632 32.709 7.337 1.00 60.25 H new ATOM 0 HD13 ILE A 39 1.977 31.125 6.602 1.00 60.25 H new ATOM 531 N SER A 40 7.512 32.109 8.082 1.00 1.14 N ATOM 532 CA SER A 40 8.695 32.910 7.789 1.00 13.11 C ATOM 533 C SER A 40 8.830 33.150 6.289 1.00 71.15 C ATOM 534 O SER A 40 9.059 32.217 5.518 1.00 52.50 O ATOM 535 CB SER A 40 9.951 32.218 8.322 1.00 73.44 C ATOM 536 OG SER A 40 9.947 30.837 8.001 1.00 13.30 O ATOM 0 H SER A 40 7.528 31.171 7.683 1.00 1.14 H new ATOM 0 HA SER A 40 8.583 33.874 8.285 1.00 13.11 H new ATOM 0 HB2 SER A 40 10.838 32.690 7.899 1.00 73.44 H new ATOM 0 HB3 SER A 40 10.008 32.343 9.403 1.00 73.44 H new ATOM 0 HG SER A 40 9.674 30.719 7.067 1.00 13.30 H new ATOM 542 N ARG A 41 8.686 34.407 5.881 1.00 25.13 N ATOM 543 CA ARG A 41 8.791 34.770 4.473 1.00 0.43 C ATOM 544 C ARG A 41 9.958 35.726 4.244 1.00 65.12 C ATOM 545 O ARG A 41 10.248 36.580 5.082 1.00 4.23 O ATOM 546 CB ARG A 41 7.489 35.414 3.993 1.00 42.22 C ATOM 547 CG ARG A 41 6.340 34.430 3.849 1.00 70.04 C ATOM 548 CD ARG A 41 4.996 35.106 4.073 1.00 63.32 C ATOM 549 NE ARG A 41 4.814 36.264 3.202 1.00 60.10 N ATOM 550 CZ ARG A 41 3.628 36.791 2.919 1.00 61.03 C ATOM 551 NH1 ARG A 41 2.525 36.266 3.435 1.00 3.41 N ATOM 552 NH2 ARG A 41 3.544 37.845 2.118 1.00 54.44 N ATOM 0 H ARG A 41 8.496 35.191 6.506 1.00 25.13 H new ATOM 0 HA ARG A 41 8.971 33.860 3.901 1.00 0.43 H new ATOM 0 HB2 ARG A 41 7.200 36.196 4.695 1.00 42.22 H new ATOM 0 HB3 ARG A 41 7.665 35.897 3.032 1.00 42.22 H new ATOM 0 HG2 ARG A 41 6.363 33.985 2.854 1.00 70.04 H new ATOM 0 HG3 ARG A 41 6.464 33.617 4.565 1.00 70.04 H new ATOM 0 HD2 ARG A 41 4.195 34.389 3.894 1.00 63.32 H new ATOM 0 HD3 ARG A 41 4.917 35.419 5.114 1.00 63.32 H new ATOM 0 HE ARG A 41 5.643 36.691 2.788 1.00 60.10 H new ATOM 0 HH11 ARG A 41 2.586 35.455 4.051 1.00 3.41 H new ATOM 0 HH12 ARG A 41 1.616 36.673 3.216 1.00 3.41 H new ATOM 0 HH21 ARG A 41 4.390 38.251 1.719 1.00 54.44 H new ATOM 0 HH22 ARG A 41 2.633 38.249 1.901 1.00 54.44 H new ATOM 566 N CYS A 42 10.624 35.575 3.104 1.00 23.14 N ATOM 567 CA CYS A 42 11.761 36.423 2.765 1.00 2.40 C ATOM 568 C CYS A 42 11.292 37.760 2.200 1.00 45.13 C ATOM 569 O CYS A 42 10.142 37.901 1.786 1.00 52.31 O ATOM 570 CB CYS A 42 12.667 35.718 1.755 1.00 71.14 C ATOM 571 SG CYS A 42 14.379 36.301 1.765 1.00 75.43 S ATOM 0 H CYS A 42 10.396 34.874 2.399 1.00 23.14 H new ATOM 0 HA CYS A 42 12.326 36.613 3.677 1.00 2.40 H new ATOM 0 HB2 CYS A 42 12.658 34.648 1.960 1.00 71.14 H new ATOM 0 HB3 CYS A 42 12.254 35.854 0.756 1.00 71.14 H new ATOM 0 HG CYS A 42 15.013 35.802 0.746 1.00 75.43 H new ATOM 577 N SER A 43 12.191 38.739 2.187 1.00 43.21 N ATOM 578 CA SER A 43 11.868 40.067 1.678 1.00 63.14 C ATOM 579 C SER A 43 11.222 39.977 0.298 1.00 3.23 C ATOM 580 O SER A 43 10.217 40.635 0.026 1.00 25.31 O ATOM 581 CB SER A 43 13.129 40.930 1.607 1.00 5.14 C ATOM 582 OG SER A 43 13.526 41.360 2.898 1.00 31.22 O ATOM 0 H SER A 43 13.149 38.638 2.523 1.00 43.21 H new ATOM 0 HA SER A 43 11.158 40.529 2.364 1.00 63.14 H new ATOM 0 HB2 SER A 43 13.937 40.362 1.145 1.00 5.14 H new ATOM 0 HB3 SER A 43 12.945 41.797 0.972 1.00 5.14 H new ATOM 0 HG SER A 43 14.335 41.908 2.826 1.00 31.22 H new ATOM 588 N LYS A 44 11.807 39.158 -0.570 1.00 14.34 N ATOM 589 CA LYS A 44 11.290 38.980 -1.921 1.00 74.51 C ATOM 590 C LYS A 44 9.807 38.622 -1.894 1.00 11.14 C ATOM 591 O LYS A 44 9.055 38.982 -2.800 1.00 41.13 O ATOM 592 CB LYS A 44 12.075 37.887 -2.649 1.00 61.44 C ATOM 593 CG LYS A 44 13.572 38.141 -2.695 1.00 52.22 C ATOM 594 CD LYS A 44 13.954 39.005 -3.885 1.00 43.13 C ATOM 595 CE LYS A 44 15.372 39.541 -3.753 1.00 33.44 C ATOM 596 NZ LYS A 44 15.748 40.405 -4.905 1.00 63.13 N ATOM 0 H LYS A 44 12.640 38.607 -0.361 1.00 14.34 H new ATOM 0 HA LYS A 44 11.409 39.923 -2.455 1.00 74.51 H new ATOM 0 HB2 LYS A 44 11.892 36.931 -2.158 1.00 61.44 H new ATOM 0 HB3 LYS A 44 11.699 37.799 -3.668 1.00 61.44 H new ATOM 0 HG2 LYS A 44 13.888 38.630 -1.773 1.00 52.22 H new ATOM 0 HG3 LYS A 44 14.102 37.190 -2.749 1.00 52.22 H new ATOM 0 HD2 LYS A 44 13.868 38.422 -4.802 1.00 43.13 H new ATOM 0 HD3 LYS A 44 13.256 39.838 -3.970 1.00 43.13 H new ATOM 0 HE2 LYS A 44 15.460 40.111 -2.828 1.00 33.44 H new ATOM 0 HE3 LYS A 44 16.070 38.707 -3.682 1.00 33.44 H new ATOM 0 HZ1 LYS A 44 16.721 40.750 -4.777 1.00 63.13 H new ATOM 0 HZ2 LYS A 44 15.689 39.855 -5.786 1.00 63.13 H new ATOM 0 HZ3 LYS A 44 15.098 41.215 -4.958 1.00 63.13 H new ATOM 610 N CYS A 45 9.393 37.914 -0.849 1.00 2.24 N ATOM 611 CA CYS A 45 8.000 37.509 -0.703 1.00 75.10 C ATOM 612 C CYS A 45 7.081 38.726 -0.658 1.00 23.11 C ATOM 613 O CYS A 45 5.915 38.650 -1.044 1.00 14.24 O ATOM 614 CB CYS A 45 7.820 36.672 0.564 1.00 12.03 C ATOM 615 SG CYS A 45 6.460 35.484 0.478 1.00 74.13 S ATOM 0 H CYS A 45 10.003 37.609 -0.090 1.00 2.24 H new ATOM 0 HA CYS A 45 7.731 36.905 -1.570 1.00 75.10 H new ATOM 0 HB2 CYS A 45 8.746 36.134 0.765 1.00 12.03 H new ATOM 0 HB3 CYS A 45 7.651 37.341 1.407 1.00 12.03 H new ATOM 0 HG CYS A 45 6.932 34.303 0.211 1.00 74.13 H new ATOM 621 N ARG A 46 7.615 39.846 -0.183 1.00 4.31 N ATOM 622 CA ARG A 46 6.843 41.079 -0.084 1.00 61.14 C ATOM 623 C ARG A 46 6.132 41.381 -1.400 1.00 52.40 C ATOM 624 O ARG A 46 5.042 41.954 -1.412 1.00 41.40 O ATOM 625 CB ARG A 46 7.754 42.248 0.296 1.00 61.34 C ATOM 626 CG ARG A 46 8.543 42.811 -0.875 1.00 71.32 C ATOM 627 CD ARG A 46 9.507 43.898 -0.426 1.00 54.03 C ATOM 628 NE ARG A 46 10.899 43.467 -0.516 1.00 70.35 N ATOM 629 CZ ARG A 46 11.931 44.301 -0.469 1.00 44.22 C ATOM 630 NH1 ARG A 46 11.729 45.604 -0.333 1.00 10.41 N ATOM 631 NH2 ARG A 46 13.170 43.832 -0.558 1.00 14.42 N ATOM 0 H ARG A 46 8.579 39.925 0.139 1.00 4.31 H new ATOM 0 HA ARG A 46 6.091 40.946 0.694 1.00 61.14 H new ATOM 0 HB2 ARG A 46 7.148 43.043 0.731 1.00 61.34 H new ATOM 0 HB3 ARG A 46 8.450 41.919 1.068 1.00 61.34 H new ATOM 0 HG2 ARG A 46 9.098 42.008 -1.360 1.00 71.32 H new ATOM 0 HG3 ARG A 46 7.855 43.217 -1.617 1.00 71.32 H new ATOM 0 HD2 ARG A 46 9.362 44.787 -1.040 1.00 54.03 H new ATOM 0 HD3 ARG A 46 9.281 44.181 0.602 1.00 54.03 H new ATOM 0 HE ARG A 46 11.089 42.470 -0.621 1.00 70.35 H new ATOM 0 HH11 ARG A 46 10.779 45.968 -0.264 1.00 10.41 H new ATOM 0 HH12 ARG A 46 12.524 46.242 -0.297 1.00 10.41 H new ATOM 0 HH21 ARG A 46 13.330 42.830 -0.663 1.00 14.42 H new ATOM 0 HH22 ARG A 46 13.962 44.474 -0.522 1.00 14.42 H new ATOM 645 N LYS A 47 6.756 40.993 -2.507 1.00 32.01 N ATOM 646 CA LYS A 47 6.184 41.221 -3.828 1.00 53.15 C ATOM 647 C LYS A 47 5.134 40.164 -4.157 1.00 11.33 C ATOM 648 O LYS A 47 4.127 40.457 -4.801 1.00 61.21 O ATOM 649 CB LYS A 47 7.284 41.210 -4.892 1.00 61.40 C ATOM 650 CG LYS A 47 8.271 42.357 -4.759 1.00 32.33 C ATOM 651 CD LYS A 47 7.675 43.665 -5.251 1.00 71.21 C ATOM 652 CE LYS A 47 7.902 43.854 -6.743 1.00 43.21 C ATOM 653 NZ LYS A 47 9.226 44.474 -7.028 1.00 52.51 N ATOM 0 H LYS A 47 7.659 40.519 -2.515 1.00 32.01 H new ATOM 0 HA LYS A 47 5.701 42.198 -3.823 1.00 53.15 H new ATOM 0 HB2 LYS A 47 7.826 40.266 -4.832 1.00 61.40 H new ATOM 0 HB3 LYS A 47 6.823 41.251 -5.879 1.00 61.40 H new ATOM 0 HG2 LYS A 47 8.570 42.462 -3.716 1.00 32.33 H new ATOM 0 HG3 LYS A 47 9.173 42.130 -5.328 1.00 32.33 H new ATOM 0 HD2 LYS A 47 6.606 43.681 -5.040 1.00 71.21 H new ATOM 0 HD3 LYS A 47 8.120 44.497 -4.706 1.00 71.21 H new ATOM 0 HE2 LYS A 47 7.837 42.889 -7.245 1.00 43.21 H new ATOM 0 HE3 LYS A 47 7.111 44.481 -7.154 1.00 43.21 H new ATOM 0 HZ1 LYS A 47 9.343 44.586 -8.055 1.00 52.51 H new ATOM 0 HZ2 LYS A 47 9.279 45.406 -6.570 1.00 52.51 H new ATOM 0 HZ3 LYS A 47 9.982 43.863 -6.658 1.00 52.51 H new ATOM 667 N GLN A 48 5.376 38.937 -3.708 1.00 31.20 N ATOM 668 CA GLN A 48 4.450 37.838 -3.954 1.00 70.31 C ATOM 669 C GLN A 48 3.316 37.843 -2.935 1.00 33.34 C ATOM 670 O GLN A 48 2.427 36.992 -2.976 1.00 11.10 O ATOM 671 CB GLN A 48 5.189 36.499 -3.905 1.00 44.54 C ATOM 672 CG GLN A 48 5.859 36.126 -5.218 1.00 54.03 C ATOM 673 CD GLN A 48 4.866 35.676 -6.272 1.00 31.11 C ATOM 674 OE1 GLN A 48 3.950 36.415 -6.635 1.00 21.25 O ATOM 675 NE2 GLN A 48 5.043 34.458 -6.770 1.00 74.22 N ATOM 0 H GLN A 48 6.205 38.679 -3.172 1.00 31.20 H new ATOM 0 HA GLN A 48 4.022 37.973 -4.947 1.00 70.31 H new ATOM 0 HB2 GLN A 48 5.944 36.539 -3.120 1.00 44.54 H new ATOM 0 HB3 GLN A 48 4.484 35.714 -3.630 1.00 44.54 H new ATOM 0 HG2 GLN A 48 6.418 36.984 -5.593 1.00 54.03 H new ATOM 0 HG3 GLN A 48 6.581 35.329 -5.040 1.00 54.03 H new ATOM 0 HE21 GLN A 48 5.816 33.879 -6.440 1.00 74.22 H new ATOM 0 HE22 GLN A 48 4.406 34.101 -7.482 1.00 74.22 H new ATOM 684 N SER A 49 3.353 38.806 -2.020 1.00 1.42 N ATOM 685 CA SER A 49 2.330 38.920 -0.987 1.00 24.44 C ATOM 686 C SER A 49 0.938 38.996 -1.606 1.00 43.32 C ATOM 687 O SER A 49 -0.047 38.582 -0.998 1.00 33.12 O ATOM 688 CB SER A 49 2.585 40.155 -0.121 1.00 15.30 C ATOM 689 OG SER A 49 3.954 40.261 0.228 1.00 71.32 O ATOM 0 H SER A 49 4.081 39.519 -1.973 1.00 1.42 H new ATOM 0 HA SER A 49 2.381 38.030 -0.360 1.00 24.44 H new ATOM 0 HB2 SER A 49 2.274 41.050 -0.659 1.00 15.30 H new ATOM 0 HB3 SER A 49 1.979 40.100 0.784 1.00 15.30 H new ATOM 0 HG SER A 49 4.300 41.129 -0.067 1.00 71.32 H new ATOM 695 N ASN A 50 0.867 39.530 -2.821 1.00 51.13 N ATOM 696 CA ASN A 50 -0.404 39.662 -3.525 1.00 1.45 C ATOM 697 C ASN A 50 -1.150 38.332 -3.555 1.00 63.12 C ATOM 698 O ASN A 50 -2.381 38.298 -3.581 1.00 2.02 O ATOM 699 CB ASN A 50 -0.171 40.162 -4.952 1.00 11.53 C ATOM 700 CG ASN A 50 -1.411 40.041 -5.816 1.00 60.34 C ATOM 701 OD1 ASN A 50 -1.647 39.006 -6.441 1.00 1.14 O ATOM 702 ND2 ASN A 50 -2.210 41.100 -5.857 1.00 12.41 N ATOM 0 H ASN A 50 1.674 39.878 -3.339 1.00 51.13 H new ATOM 0 HA ASN A 50 -1.014 40.388 -2.988 1.00 1.45 H new ATOM 0 HB2 ASN A 50 0.147 41.204 -4.922 1.00 11.53 H new ATOM 0 HB3 ASN A 50 0.641 39.594 -5.405 1.00 11.53 H new ATOM 0 HD21 ASN A 50 -3.059 41.077 -6.422 1.00 12.41 H new ATOM 0 HD22 ASN A 50 -1.975 41.937 -5.323 1.00 12.41 H new ATOM 709 N LEU A 51 -0.397 37.238 -3.552 1.00 25.31 N ATOM 710 CA LEU A 51 -0.986 35.903 -3.579 1.00 5.34 C ATOM 711 C LEU A 51 -0.052 34.883 -2.935 1.00 12.14 C ATOM 712 O LEU A 51 0.869 34.377 -3.576 1.00 51.34 O ATOM 713 CB LEU A 51 -1.296 35.490 -5.018 1.00 42.03 C ATOM 714 CG LEU A 51 -2.458 34.514 -5.201 1.00 33.54 C ATOM 715 CD1 LEU A 51 -3.766 35.151 -4.756 1.00 25.22 C ATOM 716 CD2 LEU A 51 -2.551 34.059 -6.650 1.00 25.31 C ATOM 0 H LEU A 51 0.623 37.248 -3.531 1.00 25.31 H new ATOM 0 HA LEU A 51 -1.914 35.930 -3.008 1.00 5.34 H new ATOM 0 HB2 LEU A 51 -1.509 36.390 -5.595 1.00 42.03 H new ATOM 0 HB3 LEU A 51 -0.400 35.041 -5.447 1.00 42.03 H new ATOM 0 HG LEU A 51 -2.273 33.639 -4.578 1.00 33.54 H new ATOM 0 HD11 LEU A 51 -4.582 34.441 -4.894 1.00 25.22 H new ATOM 0 HD12 LEU A 51 -3.697 35.425 -3.703 1.00 25.22 H new ATOM 0 HD13 LEU A 51 -3.957 36.044 -5.352 1.00 25.22 H new ATOM 0 HD21 LEU A 51 -3.384 33.365 -6.761 1.00 25.31 H new ATOM 0 HD22 LEU A 51 -2.712 34.924 -7.293 1.00 25.31 H new ATOM 0 HD23 LEU A 51 -1.624 33.562 -6.935 1.00 25.31 H new ATOM 728 N TYR A 52 -0.298 34.584 -1.664 1.00 22.00 N ATOM 729 CA TYR A 52 0.521 33.624 -0.933 1.00 13.02 C ATOM 730 C TYR A 52 -0.283 32.375 -0.587 1.00 34.43 C ATOM 731 O TYR A 52 -1.460 32.267 -0.929 1.00 73.44 O ATOM 732 CB TYR A 52 1.071 34.260 0.345 1.00 40.02 C ATOM 733 CG TYR A 52 0.053 34.362 1.458 1.00 74.03 C ATOM 734 CD1 TYR A 52 -0.994 35.273 1.387 1.00 30.13 C ATOM 735 CD2 TYR A 52 0.137 33.546 2.580 1.00 54.35 C ATOM 736 CE1 TYR A 52 -1.926 35.370 2.402 1.00 31.12 C ATOM 737 CE2 TYR A 52 -0.792 33.635 3.599 1.00 41.34 C ATOM 738 CZ TYR A 52 -1.821 34.549 3.506 1.00 70.15 C ATOM 739 OH TYR A 52 -2.748 34.641 4.518 1.00 54.41 O ATOM 0 H TYR A 52 -1.057 34.992 -1.119 1.00 22.00 H new ATOM 0 HA TYR A 52 1.354 33.333 -1.573 1.00 13.02 H new ATOM 0 HB2 TYR A 52 1.922 33.675 0.695 1.00 40.02 H new ATOM 0 HB3 TYR A 52 1.444 35.258 0.113 1.00 40.02 H new ATOM 0 HD1 TYR A 52 -1.081 35.916 0.524 1.00 30.13 H new ATOM 0 HD2 TYR A 52 0.942 32.830 2.657 1.00 54.35 H new ATOM 0 HE1 TYR A 52 -2.733 36.085 2.332 1.00 31.12 H new ATOM 0 HE2 TYR A 52 -0.713 32.993 4.463 1.00 41.34 H new ATOM 0 HH TYR A 52 -2.531 33.993 5.220 1.00 54.41 H new ATOM 749 N GLU A 53 0.362 31.434 0.096 1.00 71.44 N ATOM 750 CA GLU A 53 -0.293 30.191 0.488 1.00 3.34 C ATOM 751 C GLU A 53 0.425 29.549 1.672 1.00 62.53 C ATOM 752 O GLU A 53 1.604 29.202 1.583 1.00 74.25 O ATOM 753 CB GLU A 53 -0.333 29.215 -0.689 1.00 44.33 C ATOM 754 CG GLU A 53 -0.827 27.828 -0.314 1.00 53.52 C ATOM 755 CD GLU A 53 -0.748 26.849 -1.469 1.00 24.44 C ATOM 756 OE1 GLU A 53 -0.014 27.134 -2.438 1.00 61.33 O ATOM 757 OE2 GLU A 53 -1.418 25.797 -1.403 1.00 15.52 O ATOM 0 H GLU A 53 1.336 31.509 0.389 1.00 71.44 H new ATOM 0 HA GLU A 53 -1.314 30.427 0.788 1.00 3.34 H new ATOM 0 HB2 GLU A 53 -0.979 29.623 -1.467 1.00 44.33 H new ATOM 0 HB3 GLU A 53 0.667 29.132 -1.115 1.00 44.33 H new ATOM 0 HG2 GLU A 53 -0.236 27.449 0.520 1.00 53.52 H new ATOM 0 HG3 GLU A 53 -1.859 27.895 0.031 1.00 53.52 H new ATOM 764 N CYS A 54 -0.293 29.394 2.778 1.00 21.44 N ATOM 765 CA CYS A 54 0.275 28.794 3.981 1.00 50.03 C ATOM 766 C CYS A 54 0.643 27.334 3.738 1.00 34.24 C ATOM 767 O CYS A 54 -0.218 26.478 3.531 1.00 64.30 O ATOM 768 CB CYS A 54 -0.713 28.898 5.143 1.00 35.31 C ATOM 769 SG CYS A 54 -0.050 28.337 6.729 1.00 44.31 S ATOM 0 H CYS A 54 -1.269 29.675 2.868 1.00 21.44 H new ATOM 0 HA CYS A 54 1.183 29.341 4.237 1.00 50.03 H new ATOM 0 HB2 CYS A 54 -1.033 29.935 5.242 1.00 35.31 H new ATOM 0 HB3 CYS A 54 -1.601 28.312 4.905 1.00 35.31 H new ATOM 0 HG CYS A 54 1.227 28.124 6.614 1.00 44.31 H new ATOM 775 N PRO A 55 1.951 27.041 3.763 1.00 23.22 N ATOM 776 CA PRO A 55 2.463 25.684 3.547 1.00 0.31 C ATOM 777 C PRO A 55 2.132 24.748 4.704 1.00 14.44 C ATOM 778 O PRO A 55 2.291 23.532 4.597 1.00 1.41 O ATOM 779 CB PRO A 55 3.976 25.889 3.441 1.00 24.23 C ATOM 780 CG PRO A 55 4.243 27.142 4.201 1.00 3.11 C ATOM 781 CD PRO A 55 3.032 28.011 4.005 1.00 41.33 C ATOM 0 HA PRO A 55 2.020 25.216 2.668 1.00 0.31 H new ATOM 0 HB2 PRO A 55 4.520 25.045 3.865 1.00 24.23 H new ATOM 0 HB3 PRO A 55 4.291 25.982 2.402 1.00 24.23 H new ATOM 0 HG2 PRO A 55 4.405 26.930 5.258 1.00 3.11 H new ATOM 0 HG3 PRO A 55 5.142 27.637 3.834 1.00 3.11 H new ATOM 0 HD2 PRO A 55 2.832 28.625 4.883 1.00 41.33 H new ATOM 0 HD3 PRO A 55 3.158 28.691 3.162 1.00 41.33 H new ATOM 789 N ASP A 56 1.670 25.323 5.810 1.00 74.43 N ATOM 790 CA ASP A 56 1.314 24.539 6.987 1.00 0.11 C ATOM 791 C ASP A 56 -0.076 23.930 6.835 1.00 73.01 C ATOM 792 O ASP A 56 -0.240 22.711 6.891 1.00 60.53 O ATOM 793 CB ASP A 56 1.367 25.412 8.242 1.00 65.20 C ATOM 794 CG ASP A 56 2.620 26.264 8.302 1.00 60.22 C ATOM 795 OD1 ASP A 56 2.731 27.214 7.499 1.00 54.04 O ATOM 796 OD2 ASP A 56 3.489 25.981 9.152 1.00 24.02 O ATOM 0 H ASP A 56 1.534 26.328 5.916 1.00 74.43 H new ATOM 0 HA ASP A 56 2.037 23.729 7.086 1.00 0.11 H new ATOM 0 HB2 ASP A 56 0.490 26.059 8.269 1.00 65.20 H new ATOM 0 HB3 ASP A 56 1.321 24.776 9.126 1.00 65.20 H new ATOM 801 N CYS A 57 -1.074 24.786 6.644 1.00 42.03 N ATOM 802 CA CYS A 57 -2.451 24.332 6.485 1.00 0.35 C ATOM 803 C CYS A 57 -2.891 24.430 5.028 1.00 34.45 C ATOM 804 O CYS A 57 -4.085 24.469 4.731 1.00 25.12 O ATOM 805 CB CYS A 57 -3.387 25.158 7.370 1.00 64.31 C ATOM 806 SG CYS A 57 -3.370 26.930 7.011 1.00 63.33 S ATOM 0 H CYS A 57 -0.955 25.798 6.596 1.00 42.03 H new ATOM 0 HA CYS A 57 -2.501 23.287 6.791 1.00 0.35 H new ATOM 0 HB2 CYS A 57 -4.404 24.784 7.253 1.00 64.31 H new ATOM 0 HB3 CYS A 57 -3.110 25.007 8.413 1.00 64.31 H new ATOM 0 HG CYS A 57 -2.141 27.345 6.930 1.00 63.33 H new ATOM 812 N GLY A 58 -1.919 24.470 4.123 1.00 63.22 N ATOM 813 CA GLY A 58 -2.226 24.564 2.708 1.00 51.33 C ATOM 814 C GLY A 58 -3.333 25.559 2.420 1.00 34.30 C ATOM 815 O GLY A 58 -4.225 25.290 1.615 1.00 40.35 O ATOM 0 H GLY A 58 -0.924 24.439 4.344 1.00 63.22 H new ATOM 0 HA2 GLY A 58 -1.328 24.856 2.163 1.00 51.33 H new ATOM 0 HA3 GLY A 58 -2.519 23.582 2.337 1.00 51.33 H new ATOM 819 N PHE A 59 -3.279 26.710 3.081 1.00 43.20 N ATOM 820 CA PHE A 59 -4.287 27.748 2.894 1.00 25.52 C ATOM 821 C PHE A 59 -3.825 28.775 1.865 1.00 72.03 C ATOM 822 O PHE A 59 -2.943 29.589 2.137 1.00 54.11 O ATOM 823 CB PHE A 59 -4.588 28.441 4.224 1.00 5.43 C ATOM 824 CG PHE A 59 -5.459 29.656 4.083 1.00 54.22 C ATOM 825 CD1 PHE A 59 -6.721 29.558 3.518 1.00 43.02 C ATOM 826 CD2 PHE A 59 -5.017 30.896 4.514 1.00 14.44 C ATOM 827 CE1 PHE A 59 -7.526 30.674 3.387 1.00 62.15 C ATOM 828 CE2 PHE A 59 -5.818 32.016 4.386 1.00 32.42 C ATOM 829 CZ PHE A 59 -7.073 31.904 3.820 1.00 13.54 C ATOM 0 H PHE A 59 -2.548 26.948 3.751 1.00 43.20 H new ATOM 0 HA PHE A 59 -5.197 27.274 2.525 1.00 25.52 H new ATOM 0 HB2 PHE A 59 -5.074 27.731 4.893 1.00 5.43 H new ATOM 0 HB3 PHE A 59 -3.648 28.730 4.695 1.00 5.43 H new ATOM 0 HD1 PHE A 59 -7.080 28.598 3.176 1.00 43.02 H new ATOM 0 HD2 PHE A 59 -4.036 30.989 4.955 1.00 14.44 H new ATOM 0 HE1 PHE A 59 -8.508 30.584 2.947 1.00 62.15 H new ATOM 0 HE2 PHE A 59 -5.463 32.977 4.728 1.00 32.42 H new ATOM 0 HZ PHE A 59 -7.699 32.778 3.716 1.00 13.54 H new ATOM 839 N MET A 60 -4.428 28.729 0.681 1.00 2.50 N ATOM 840 CA MET A 60 -4.080 29.656 -0.390 1.00 4.55 C ATOM 841 C MET A 60 -4.841 30.970 -0.241 1.00 34.42 C ATOM 842 O MET A 60 -6.071 30.988 -0.239 1.00 35.14 O ATOM 843 CB MET A 60 -4.380 29.031 -1.753 1.00 20.41 C ATOM 844 CG MET A 60 -3.683 27.698 -1.977 1.00 11.42 C ATOM 845 SD MET A 60 -4.695 26.533 -2.910 1.00 1.52 S ATOM 846 CE MET A 60 -3.463 25.797 -3.981 1.00 25.24 C ATOM 0 H MET A 60 -5.159 28.060 0.439 1.00 2.50 H new ATOM 0 HA MET A 60 -3.012 29.865 -0.322 1.00 4.55 H new ATOM 0 HB2 MET A 60 -5.456 28.890 -1.850 1.00 20.41 H new ATOM 0 HB3 MET A 60 -4.078 29.726 -2.537 1.00 20.41 H new ATOM 0 HG2 MET A 60 -2.747 27.867 -2.509 1.00 11.42 H new ATOM 0 HG3 MET A 60 -3.427 27.260 -1.012 1.00 11.42 H new ATOM 0 HE1 MET A 60 -3.958 25.260 -4.790 1.00 25.24 H new ATOM 0 HE2 MET A 60 -2.830 26.580 -4.399 1.00 25.24 H new ATOM 0 HE3 MET A 60 -2.850 25.102 -3.407 1.00 25.24 H new ATOM 856 N GLY A 61 -4.101 32.067 -0.116 1.00 54.44 N ATOM 857 CA GLY A 61 -4.725 33.369 0.032 1.00 41.45 C ATOM 858 C GLY A 61 -4.053 34.433 -0.814 1.00 13.31 C ATOM 859 O GLY A 61 -3.117 34.160 -1.565 1.00 41.11 O ATOM 0 H GLY A 61 -3.081 32.078 -0.115 1.00 54.44 H new ATOM 0 HA2 GLY A 61 -5.777 33.298 -0.246 1.00 41.45 H new ATOM 0 HA3 GLY A 61 -4.692 33.668 1.080 1.00 41.45 H new ATOM 863 N PRO A 62 -4.536 35.679 -0.697 1.00 51.35 N ATOM 864 CA PRO A 62 -3.992 36.813 -1.451 1.00 24.13 C ATOM 865 C PRO A 62 -2.595 37.205 -0.979 1.00 73.15 C ATOM 866 O PRO A 62 -2.431 37.773 0.100 1.00 40.30 O ATOM 867 CB PRO A 62 -4.988 37.939 -1.166 1.00 0.40 C ATOM 868 CG PRO A 62 -5.602 37.580 0.143 1.00 74.03 C ATOM 869 CD PRO A 62 -5.651 36.077 0.179 1.00 44.52 C ATOM 0 HA PRO A 62 -3.880 36.583 -2.511 1.00 24.13 H new ATOM 0 HB2 PRO A 62 -4.488 38.906 -1.117 1.00 0.40 H new ATOM 0 HB3 PRO A 62 -5.741 38.009 -1.951 1.00 0.40 H new ATOM 0 HG2 PRO A 62 -5.011 37.971 0.971 1.00 74.03 H new ATOM 0 HG3 PRO A 62 -6.601 38.005 0.235 1.00 74.03 H new ATOM 0 HD2 PRO A 62 -5.523 35.695 1.192 1.00 44.52 H new ATOM 0 HD3 PRO A 62 -6.605 35.697 -0.187 1.00 44.52 H new