USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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 Single : A 21 ASN : amide:sc= -0.747 K(o=-0.75,f=-8.8!) USER MOD Single : A 25 GLN : amide:sc= -0.0781 X(o=-0.078,f=-0.051) USER MOD Single : A 26 HIS : no HD1:sc= 0.631 K(o=0.63,f=-4.3!) USER MOD Single : A 27 SER OG : rot 85:sc= 1.23 USER MOD Single : A 43 HIS : no HE2:sc= -1.27! K(o=-1.3!,f=-0.65) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 108:sc= 0.795 USER MOD Single : A 54 TYR OH : rot 30:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 162:sc= 1.28 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 8.427 27.914 -18.643 1.00 10.03 N ATOM 187 CA ALA A 15 9.713 28.117 -17.999 1.00 40.42 C ATOM 188 C ALA A 15 10.115 26.896 -17.180 1.00 10.11 C ATOM 189 O ALA A 15 9.412 26.483 -16.253 1.00 53.33 O ATOM 190 CB ALA A 15 9.683 29.368 -17.134 1.00 42.14 C ATOM 0 HA ALA A 15 10.465 28.256 -18.776 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.654 29.505 -16.659 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.457 30.235 -17.755 1.00 42.14 H new ATOM 0 HB3 ALA A 15 8.916 29.262 -16.367 1.00 42.14 H new ATOM 196 N PHE A 16 11.241 26.322 -17.554 1.00 2.14 N ATOM 197 CA PHE A 16 11.795 25.149 -16.893 1.00 60.34 C ATOM 198 C PHE A 16 13.279 25.374 -16.628 1.00 23.33 C ATOM 199 O PHE A 16 13.959 26.032 -17.414 1.00 2.33 O ATOM 200 CB PHE A 16 11.586 23.908 -17.776 1.00 41.43 C ATOM 201 CG PHE A 16 11.562 24.239 -19.235 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.677 24.771 -19.838 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.417 24.057 -19.991 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.665 25.120 -21.159 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.396 24.399 -21.330 1.00 23.23 C ATOM 206 CZ PHE A 16 11.526 24.936 -21.916 1.00 4.31 C ATOM 0 H PHE A 16 11.806 26.658 -18.334 1.00 2.14 H new ATOM 0 HA PHE A 16 11.287 24.987 -15.943 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.383 23.190 -17.583 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.649 23.424 -17.501 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.577 24.915 -19.258 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.532 23.644 -19.530 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.550 25.541 -21.612 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.501 24.247 -21.915 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.518 25.210 -22.961 1.00 4.31 H new ATOM 216 N PHE A 17 13.775 24.848 -15.526 1.00 3.34 N ATOM 217 CA PHE A 17 15.170 25.036 -15.163 1.00 51.42 C ATOM 218 C PHE A 17 15.921 23.714 -15.181 1.00 72.30 C ATOM 219 O PHE A 17 15.315 22.638 -15.203 1.00 3.33 O ATOM 220 CB PHE A 17 15.297 25.645 -13.757 1.00 31.34 C ATOM 221 CG PHE A 17 15.066 27.131 -13.666 1.00 30.40 C ATOM 222 CD1 PHE A 17 14.100 27.760 -14.429 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.824 27.897 -12.796 1.00 72.20 C ATOM 224 CE1 PHE A 17 13.893 29.123 -14.328 1.00 12.45 C ATOM 225 CE2 PHE A 17 15.621 29.259 -12.688 1.00 73.11 C ATOM 226 CZ PHE A 17 14.654 29.872 -13.456 1.00 52.41 C ATOM 0 H PHE A 17 13.236 24.288 -14.866 1.00 3.34 H new ATOM 0 HA PHE A 17 15.602 25.715 -15.899 1.00 51.42 H new ATOM 0 HB2 PHE A 17 14.587 25.144 -13.099 1.00 31.34 H new ATOM 0 HB3 PHE A 17 16.294 25.427 -13.375 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.499 27.179 -15.113 1.00 64.43 H new ATOM 0 HD2 PHE A 17 16.585 27.423 -12.194 1.00 72.20 H new ATOM 0 HE1 PHE A 17 13.136 29.601 -14.932 1.00 12.45 H new ATOM 0 HE2 PHE A 17 16.219 29.843 -12.003 1.00 73.11 H new ATOM 0 HZ PHE A 17 14.493 30.937 -13.375 1.00 52.41 H new ATOM 236 N VAL A 18 17.243 23.805 -15.163 1.00 4.01 N ATOM 237 CA VAL A 18 18.088 22.635 -15.007 1.00 72.22 C ATOM 238 C VAL A 18 18.421 22.457 -13.532 1.00 33.02 C ATOM 239 O VAL A 18 19.319 23.119 -12.992 1.00 72.11 O ATOM 240 CB VAL A 18 19.389 22.749 -15.831 1.00 32.12 C ATOM 241 CG1 VAL A 18 20.282 21.532 -15.617 1.00 55.43 C ATOM 242 CG2 VAL A 18 19.066 22.917 -17.309 1.00 12.33 C ATOM 0 H VAL A 18 17.754 24.683 -15.255 1.00 4.01 H new ATOM 0 HA VAL A 18 17.543 21.768 -15.380 1.00 72.22 H new ATOM 0 HB VAL A 18 19.931 23.630 -15.488 1.00 32.12 H new ATOM 0 HG11 VAL A 18 21.191 21.639 -16.209 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.544 21.454 -14.562 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.751 20.632 -15.927 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.993 22.996 -17.877 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.499 22.054 -17.658 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.475 23.821 -17.452 1.00 12.33 H new ATOM 252 N LEU A 19 17.673 21.586 -12.879 1.00 51.11 N ATOM 253 CA LEU A 19 17.781 21.413 -11.443 1.00 23.23 C ATOM 254 C LEU A 19 18.461 20.092 -11.109 1.00 33.24 C ATOM 255 O LEU A 19 18.085 19.040 -11.628 1.00 54.22 O ATOM 256 CB LEU A 19 16.387 21.463 -10.812 1.00 53.14 C ATOM 257 CG LEU A 19 16.358 21.621 -9.291 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.932 22.970 -8.887 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.942 21.462 -8.763 1.00 25.42 C ATOM 0 H LEU A 19 16.980 20.984 -13.324 1.00 51.11 H new ATOM 0 HA LEU A 19 18.389 22.222 -11.038 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.836 22.292 -11.256 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.855 20.549 -11.075 1.00 53.14 H new ATOM 0 HG LEU A 19 16.975 20.838 -8.851 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.904 23.067 -7.802 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.963 23.045 -9.232 1.00 73.41 H new ATOM 0 HD13 LEU A 19 16.340 23.767 -9.338 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.943 21.578 -7.679 1.00 25.42 H new ATOM 0 HD22 LEU A 19 14.300 22.222 -9.209 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.566 20.472 -9.022 1.00 25.42 H new ATOM 271 N VAL A 20 19.474 20.156 -10.262 1.00 54.31 N ATOM 272 CA VAL A 20 20.163 18.960 -9.807 1.00 1.04 C ATOM 273 C VAL A 20 19.948 18.769 -8.310 1.00 52.45 C ATOM 274 O VAL A 20 20.049 19.721 -7.533 1.00 22.12 O ATOM 275 CB VAL A 20 21.677 19.015 -10.119 1.00 31.22 C ATOM 276 CG1 VAL A 20 22.392 17.778 -9.588 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.906 19.155 -11.617 1.00 44.44 C ATOM 0 H VAL A 20 19.839 21.026 -9.874 1.00 54.31 H new ATOM 0 HA VAL A 20 19.742 18.112 -10.347 1.00 1.04 H new ATOM 0 HB VAL A 20 22.093 19.889 -9.617 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.455 17.844 -9.822 1.00 65.21 H new ATOM 0 HG12 VAL A 20 22.261 17.718 -8.508 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.972 16.887 -10.055 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.976 19.192 -11.820 1.00 44.44 H new ATOM 0 HG22 VAL A 20 21.469 18.301 -12.133 1.00 44.44 H new ATOM 0 HG23 VAL A 20 21.437 20.073 -11.973 1.00 44.44 H new ATOM 287 N ASN A 21 19.631 17.545 -7.922 1.00 13.51 N ATOM 288 CA ASN A 21 19.397 17.202 -6.524 1.00 61.42 C ATOM 289 C ASN A 21 20.535 16.304 -6.050 1.00 15.32 C ATOM 290 O ASN A 21 21.191 15.661 -6.865 1.00 60.15 O ATOM 291 CB ASN A 21 18.028 16.501 -6.391 1.00 40.23 C ATOM 292 CG ASN A 21 17.521 16.357 -4.961 1.00 14.14 C ATOM 293 OD1 ASN A 21 18.283 16.170 -4.017 1.00 1.33 O ATOM 294 ND2 ASN A 21 16.212 16.439 -4.800 1.00 30.15 N ATOM 0 H ASN A 21 19.528 16.760 -8.565 1.00 13.51 H new ATOM 0 HA ASN A 21 19.375 18.097 -5.902 1.00 61.42 H new ATOM 0 HB2 ASN A 21 17.292 17.060 -6.968 1.00 40.23 H new ATOM 0 HB3 ASN A 21 18.098 15.510 -6.839 1.00 40.23 H new ATOM 0 HD21 ASN A 21 15.806 16.346 -3.869 1.00 30.15 H new ATOM 0 HD22 ASN A 21 15.608 16.595 -5.607 1.00 30.15 H new ATOM 301 N ASP A 22 20.787 16.274 -4.752 1.00 31.34 N ATOM 302 CA ASP A 22 21.874 15.472 -4.200 1.00 71.21 C ATOM 303 C ASP A 22 21.734 14.004 -4.589 1.00 5.13 C ATOM 304 O ASP A 22 22.722 13.333 -4.896 1.00 75.41 O ATOM 305 CB ASP A 22 21.904 15.587 -2.677 1.00 63.32 C ATOM 306 CG ASP A 22 23.050 14.806 -2.070 1.00 13.22 C ATOM 307 OD1 ASP A 22 24.186 15.325 -2.068 1.00 22.11 O ATOM 308 OD2 ASP A 22 22.828 13.672 -1.601 1.00 4.44 O ATOM 0 H ASP A 22 20.254 16.796 -4.057 1.00 31.34 H new ATOM 0 HA ASP A 22 22.806 15.857 -4.615 1.00 71.21 H new ATOM 0 HB2 ASP A 22 21.991 16.636 -2.395 1.00 63.32 H new ATOM 0 HB3 ASP A 22 20.961 15.224 -2.268 1.00 63.32 H new ATOM 313 N GLU A 23 20.500 13.519 -4.589 1.00 75.54 N ATOM 314 CA GLU A 23 20.229 12.122 -4.895 1.00 32.45 C ATOM 315 C GLU A 23 19.529 11.972 -6.245 1.00 53.52 C ATOM 316 O GLU A 23 18.892 10.951 -6.514 1.00 4.33 O ATOM 317 CB GLU A 23 19.381 11.500 -3.786 1.00 55.34 C ATOM 318 CG GLU A 23 18.105 12.270 -3.483 1.00 3.05 C ATOM 319 CD GLU A 23 17.270 11.607 -2.411 1.00 72.14 C ATOM 320 OE1 GLU A 23 16.427 10.750 -2.749 1.00 42.25 O ATOM 321 OE2 GLU A 23 17.457 11.926 -1.219 1.00 41.22 O ATOM 0 H GLU A 23 19.670 14.074 -4.380 1.00 75.54 H new ATOM 0 HA GLU A 23 21.183 11.598 -4.955 1.00 32.45 H new ATOM 0 HB2 GLU A 23 19.120 10.480 -4.070 1.00 55.34 H new ATOM 0 HB3 GLU A 23 19.979 11.435 -2.877 1.00 55.34 H new ATOM 0 HG2 GLU A 23 18.361 13.281 -3.166 1.00 3.05 H new ATOM 0 HG3 GLU A 23 17.514 12.361 -4.395 1.00 3.05 H new ATOM 328 N ASP A 24 19.660 12.984 -7.096 1.00 13.53 N ATOM 329 CA ASP A 24 19.061 12.955 -8.429 1.00 20.35 C ATOM 330 C ASP A 24 20.082 13.425 -9.455 1.00 53.33 C ATOM 331 O ASP A 24 20.741 14.444 -9.256 1.00 63.23 O ATOM 332 CB ASP A 24 17.813 13.836 -8.481 1.00 43.45 C ATOM 333 CG ASP A 24 17.083 13.742 -9.805 1.00 72.21 C ATOM 334 OD1 ASP A 24 17.394 14.527 -10.723 1.00 52.14 O ATOM 335 OD2 ASP A 24 16.175 12.890 -9.923 1.00 61.12 O ATOM 0 H ASP A 24 20.177 13.838 -6.887 1.00 13.53 H new ATOM 0 HA ASP A 24 18.762 11.932 -8.659 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.136 13.547 -7.677 1.00 43.45 H new ATOM 0 HB3 ASP A 24 18.098 14.873 -8.301 1.00 43.45 H new ATOM 340 N GLN A 25 20.221 12.690 -10.548 1.00 74.12 N ATOM 341 CA GLN A 25 21.290 12.967 -11.496 1.00 5.14 C ATOM 342 C GLN A 25 21.068 14.291 -12.222 1.00 61.33 C ATOM 343 O GLN A 25 21.958 15.143 -12.254 1.00 2.43 O ATOM 344 CB GLN A 25 21.403 11.833 -12.515 1.00 50.45 C ATOM 345 CG GLN A 25 21.793 10.492 -11.912 1.00 62.10 C ATOM 346 CD GLN A 25 23.168 10.517 -11.274 1.00 4.10 C ATOM 347 OE1 GLN A 25 24.177 10.286 -11.943 1.00 73.34 O ATOM 348 NE2 GLN A 25 23.221 10.769 -9.974 1.00 42.45 N ATOM 0 H GLN A 25 19.616 11.908 -10.799 1.00 74.12 H new ATOM 0 HA GLN A 25 22.219 13.041 -10.930 1.00 5.14 H new ATOM 0 HB2 GLN A 25 20.448 11.724 -13.029 1.00 50.45 H new ATOM 0 HB3 GLN A 25 22.141 12.109 -13.269 1.00 50.45 H new ATOM 0 HG2 GLN A 25 21.054 10.206 -11.163 1.00 62.10 H new ATOM 0 HG3 GLN A 25 21.771 9.728 -12.689 1.00 62.10 H new ATOM 0 HE21 GLN A 25 22.363 10.956 -9.455 1.00 42.45 H new ATOM 0 HE22 GLN A 25 24.120 10.776 -9.492 1.00 42.45 H new ATOM 357 N HIS A 26 19.900 14.453 -12.826 1.00 20.14 N ATOM 358 CA HIS A 26 19.551 15.703 -13.498 1.00 44.33 C ATOM 359 C HIS A 26 18.063 15.751 -13.820 1.00 25.54 C ATOM 360 O HIS A 26 17.532 14.828 -14.434 1.00 2.13 O ATOM 361 CB HIS A 26 20.393 15.907 -14.772 1.00 1.43 C ATOM 362 CG HIS A 26 20.417 14.734 -15.714 1.00 15.33 C ATOM 363 ND1 HIS A 26 21.417 13.784 -15.713 1.00 25.13 N ATOM 364 CD2 HIS A 26 19.577 14.386 -16.716 1.00 31.34 C ATOM 365 CE1 HIS A 26 21.189 12.909 -16.676 1.00 13.51 C ATOM 366 NE2 HIS A 26 20.080 13.252 -17.303 1.00 71.22 N ATOM 0 H HIS A 26 19.175 13.736 -12.866 1.00 20.14 H new ATOM 0 HA HIS A 26 19.778 16.521 -12.814 1.00 44.33 H new ATOM 0 HB2 HIS A 26 20.010 16.776 -15.307 1.00 1.43 H new ATOM 0 HB3 HIS A 26 21.417 16.139 -14.479 1.00 1.43 H new ATOM 0 HD2 HIS A 26 18.675 14.906 -17.002 1.00 31.34 H new ATOM 0 HE1 HIS A 26 21.807 12.055 -16.911 1.00 13.51 H new ATOM 0 HE2 HIS A 26 19.665 12.757 -18.093 1.00 71.22 H new ATOM 375 N SER A 27 17.392 16.824 -13.428 1.00 70.05 N ATOM 376 CA SER A 27 15.971 16.966 -13.703 1.00 44.25 C ATOM 377 C SER A 27 15.653 18.310 -14.359 1.00 53.24 C ATOM 378 O SER A 27 16.166 19.355 -13.953 1.00 54.43 O ATOM 379 CB SER A 27 15.165 16.819 -12.409 1.00 40.02 C ATOM 380 OG SER A 27 15.277 15.508 -11.882 1.00 42.35 O ATOM 0 H SER A 27 17.807 17.606 -12.921 1.00 70.05 H new ATOM 0 HA SER A 27 15.691 16.176 -14.400 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.519 17.541 -11.673 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.117 17.048 -12.602 1.00 40.02 H new ATOM 0 HG SER A 27 16.089 15.443 -11.337 1.00 42.35 H new ATOM 386 N LEU A 28 14.823 18.271 -15.395 1.00 62.10 N ATOM 387 CA LEU A 28 14.271 19.486 -15.975 1.00 50.32 C ATOM 388 C LEU A 28 13.046 19.897 -15.173 1.00 31.11 C ATOM 389 O LEU A 28 11.968 19.321 -15.322 1.00 61.20 O ATOM 390 CB LEU A 28 13.913 19.278 -17.453 1.00 53.12 C ATOM 391 CG LEU A 28 14.935 19.818 -18.460 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.030 21.330 -18.353 1.00 11.32 C ATOM 393 CD2 LEU A 28 16.300 19.184 -18.245 1.00 22.11 C ATOM 0 H LEU A 28 14.518 17.410 -15.850 1.00 62.10 H new ATOM 0 HA LEU A 28 15.018 20.279 -15.933 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.782 18.211 -17.631 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.951 19.753 -17.647 1.00 53.12 H new ATOM 0 HG LEU A 28 14.596 19.557 -19.463 1.00 43.24 H new ATOM 0 HD11 LEU A 28 15.759 21.701 -19.073 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.056 21.772 -18.563 1.00 11.32 H new ATOM 0 HD13 LEU A 28 15.343 21.605 -17.346 1.00 11.32 H new ATOM 0 HD21 LEU A 28 17.006 19.585 -18.972 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.651 19.408 -17.238 1.00 22.11 H new ATOM 0 HD23 LEU A 28 16.223 18.104 -18.371 1.00 22.11 H new ATOM 405 N TRP A 29 13.229 20.880 -14.312 1.00 50.34 N ATOM 406 CA TRP A 29 12.222 21.236 -13.327 1.00 20.41 C ATOM 407 C TRP A 29 11.554 22.557 -13.693 1.00 32.24 C ATOM 408 O TRP A 29 12.208 23.597 -13.750 1.00 74.10 O ATOM 409 CB TRP A 29 12.882 21.325 -11.949 1.00 43.11 C ATOM 410 CG TRP A 29 11.912 21.415 -10.810 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.526 22.544 -10.150 1.00 23.24 C ATOM 412 CD2 TRP A 29 11.219 20.329 -10.186 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.624 22.229 -9.162 1.00 60.32 N ATOM 414 CE2 TRP A 29 10.422 20.875 -9.164 1.00 25.15 C ATOM 415 CE3 TRP A 29 11.191 18.948 -10.398 1.00 12.00 C ATOM 416 CZ2 TRP A 29 9.609 20.089 -8.353 1.00 50.34 C ATOM 417 CZ3 TRP A 29 10.382 18.169 -9.592 1.00 73.52 C ATOM 418 CH2 TRP A 29 9.600 18.743 -8.581 1.00 70.13 C ATOM 0 H TRP A 29 14.073 21.451 -14.274 1.00 50.34 H new ATOM 0 HA TRP A 29 11.448 20.469 -13.307 1.00 20.41 H new ATOM 0 HB2 TRP A 29 13.515 20.450 -11.804 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.534 22.198 -11.926 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.878 23.541 -10.371 1.00 23.24 H new ATOM 0 HE1 TRP A 29 10.178 22.895 -8.531 1.00 60.32 H new ATOM 0 HE3 TRP A 29 11.790 18.498 -11.176 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 9.007 20.528 -7.571 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 10.352 17.100 -9.744 1.00 73.52 H new ATOM 0 HH2 TRP A 29 8.977 18.107 -7.969 1.00 70.13 H new ATOM 429 N PRO A 30 10.242 22.530 -13.962 1.00 72.53 N ATOM 430 CA PRO A 30 9.488 23.729 -14.327 1.00 63.44 C ATOM 431 C PRO A 30 9.253 24.652 -13.133 1.00 0.24 C ATOM 432 O PRO A 30 9.231 24.205 -11.987 1.00 73.54 O ATOM 433 CB PRO A 30 8.161 23.169 -14.839 1.00 4.34 C ATOM 434 CG PRO A 30 8.001 21.870 -14.128 1.00 3.34 C ATOM 435 CD PRO A 30 9.389 21.327 -13.924 1.00 51.14 C ATOM 0 HA PRO A 30 10.019 24.339 -15.057 1.00 63.44 H new ATOM 0 HB2 PRO A 30 7.335 23.845 -14.620 1.00 4.34 H new ATOM 0 HB3 PRO A 30 8.180 23.029 -15.920 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.494 22.009 -13.173 1.00 3.34 H new ATOM 0 HG3 PRO A 30 7.395 21.178 -14.713 1.00 3.34 H new ATOM 0 HD2 PRO A 30 9.478 20.802 -12.973 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.661 20.618 -14.706 1.00 51.14 H new ATOM 443 N VAL A 31 9.053 25.936 -13.406 1.00 5.34 N ATOM 444 CA VAL A 31 8.834 26.921 -12.344 1.00 31.12 C ATOM 445 C VAL A 31 7.415 26.830 -11.776 1.00 22.24 C ATOM 446 O VAL A 31 7.051 27.568 -10.863 1.00 72.24 O ATOM 447 CB VAL A 31 9.094 28.360 -12.839 1.00 4.33 C ATOM 448 CG1 VAL A 31 10.550 28.533 -13.242 1.00 70.22 C ATOM 449 CG2 VAL A 31 8.175 28.707 -13.998 1.00 74.32 C ATOM 0 H VAL A 31 9.037 26.322 -14.350 1.00 5.34 H new ATOM 0 HA VAL A 31 9.547 26.686 -11.554 1.00 31.12 H new ATOM 0 HB VAL A 31 8.880 29.045 -12.018 1.00 4.33 H new ATOM 0 HG11 VAL A 31 10.713 29.554 -13.588 1.00 70.22 H new ATOM 0 HG12 VAL A 31 11.191 28.334 -12.383 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.791 27.835 -14.044 1.00 70.22 H new ATOM 0 HG21 VAL A 31 8.377 29.726 -14.330 1.00 74.32 H new ATOM 0 HG22 VAL A 31 8.351 28.015 -14.822 1.00 74.32 H new ATOM 0 HG23 VAL A 31 7.137 28.629 -13.675 1.00 74.32 H new ATOM 459 N PHE A 32 6.621 25.917 -12.318 1.00 43.21 N ATOM 460 CA PHE A 32 5.266 25.694 -11.836 1.00 54.23 C ATOM 461 C PHE A 32 5.245 24.455 -10.943 1.00 21.23 C ATOM 462 O PHE A 32 4.222 23.789 -10.782 1.00 40.43 O ATOM 463 CB PHE A 32 4.302 25.541 -13.023 1.00 43.03 C ATOM 464 CG PHE A 32 2.848 25.524 -12.629 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.317 26.538 -11.849 1.00 4.02 C ATOM 466 CD2 PHE A 32 2.019 24.490 -13.033 1.00 61.21 C ATOM 467 CE1 PHE A 32 0.985 26.522 -11.479 1.00 34.13 C ATOM 468 CE2 PHE A 32 0.687 24.470 -12.669 1.00 63.22 C ATOM 469 CZ PHE A 32 0.169 25.485 -11.890 1.00 44.13 C ATOM 0 H PHE A 32 6.894 25.316 -13.096 1.00 43.21 H new ATOM 0 HA PHE A 32 4.938 26.551 -11.249 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.469 26.360 -13.723 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.536 24.617 -13.552 1.00 43.03 H new ATOM 0 HD1 PHE A 32 2.951 27.351 -11.526 1.00 4.02 H new ATOM 0 HD2 PHE A 32 2.419 23.691 -13.639 1.00 61.21 H new ATOM 0 HE1 PHE A 32 0.583 27.318 -10.870 1.00 34.13 H new ATOM 0 HE2 PHE A 32 0.051 23.660 -12.994 1.00 63.22 H new ATOM 0 HZ PHE A 32 -0.872 25.469 -11.602 1.00 44.13 H new ATOM 479 N ALA A 33 6.396 24.149 -10.366 1.00 62.53 N ATOM 480 CA ALA A 33 6.515 23.040 -9.440 1.00 73.21 C ATOM 481 C ALA A 33 7.341 23.455 -8.229 1.00 14.11 C ATOM 482 O ALA A 33 8.443 23.991 -8.373 1.00 13.22 O ATOM 483 CB ALA A 33 7.131 21.834 -10.131 1.00 74.20 C ATOM 0 H ALA A 33 7.265 24.658 -10.526 1.00 62.53 H new ATOM 0 HA ALA A 33 5.519 22.759 -9.097 1.00 73.21 H new ATOM 0 HB1 ALA A 33 7.213 21.011 -9.421 1.00 74.20 H new ATOM 0 HB2 ALA A 33 6.500 21.531 -10.966 1.00 74.20 H new ATOM 0 HB3 ALA A 33 8.123 22.094 -10.501 1.00 74.20 H new ATOM 489 N ASP A 34 6.797 23.226 -7.040 1.00 73.54 N ATOM 490 CA ASP A 34 7.472 23.598 -5.799 1.00 12.01 C ATOM 491 C ASP A 34 8.786 22.840 -5.645 1.00 25.54 C ATOM 492 O ASP A 34 8.821 21.610 -5.660 1.00 43.40 O ATOM 493 CB ASP A 34 6.564 23.356 -4.585 1.00 72.34 C ATOM 494 CG ASP A 34 6.014 21.944 -4.521 1.00 35.13 C ATOM 495 OD1 ASP A 34 4.971 21.684 -5.158 1.00 51.51 O ATOM 496 OD2 ASP A 34 6.615 21.088 -3.836 1.00 44.20 O ATOM 0 H ASP A 34 5.888 22.783 -6.907 1.00 73.54 H new ATOM 0 HA ASP A 34 7.697 24.663 -5.849 1.00 12.01 H new ATOM 0 HB2 ASP A 34 7.125 23.562 -3.673 1.00 72.34 H new ATOM 0 HB3 ASP A 34 5.733 24.061 -4.614 1.00 72.34 H new ATOM 501 N ILE A 35 9.870 23.587 -5.518 1.00 23.41 N ATOM 502 CA ILE A 35 11.196 23.000 -5.392 1.00 54.34 C ATOM 503 C ILE A 35 11.417 22.460 -3.977 1.00 65.45 C ATOM 504 O ILE A 35 11.165 23.158 -2.994 1.00 14.24 O ATOM 505 CB ILE A 35 12.294 24.032 -5.738 1.00 10.14 C ATOM 506 CG1 ILE A 35 12.050 24.617 -7.135 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.675 23.396 -5.660 1.00 64.03 C ATOM 508 CD1 ILE A 35 13.079 25.645 -7.560 1.00 60.24 C ATOM 0 H ILE A 35 9.858 24.607 -5.499 1.00 23.41 H new ATOM 0 HA ILE A 35 11.261 22.173 -6.099 1.00 54.34 H new ATOM 0 HB ILE A 35 12.251 24.840 -5.008 1.00 10.14 H new ATOM 0 HG12 ILE A 35 12.041 23.805 -7.862 1.00 72.42 H new ATOM 0 HG13 ILE A 35 11.062 25.076 -7.158 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.433 24.140 -5.907 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.848 23.024 -4.650 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.735 22.568 -6.367 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.837 26.011 -8.558 1.00 60.24 H new ATOM 0 HD12 ILE A 35 13.073 26.478 -6.857 1.00 60.24 H new ATOM 0 HD13 ILE A 35 14.068 25.187 -7.571 1.00 60.24 H new ATOM 520 N PRO A 36 11.852 21.192 -3.867 1.00 20.01 N ATOM 521 CA PRO A 36 12.164 20.553 -2.578 1.00 12.02 C ATOM 522 C PRO A 36 13.460 21.091 -1.961 1.00 43.41 C ATOM 523 O PRO A 36 13.846 22.230 -2.211 1.00 52.44 O ATOM 524 CB PRO A 36 12.320 19.076 -2.953 1.00 34.45 C ATOM 525 CG PRO A 36 12.732 19.084 -4.385 1.00 42.11 C ATOM 526 CD PRO A 36 12.058 20.272 -5.004 1.00 44.21 C ATOM 0 HA PRO A 36 11.396 20.740 -1.828 1.00 12.02 H new ATOM 0 HB2 PRO A 36 13.069 18.587 -2.329 1.00 34.45 H new ATOM 0 HB3 PRO A 36 11.385 18.533 -2.814 1.00 34.45 H new ATOM 0 HG2 PRO A 36 13.815 19.158 -4.479 1.00 42.11 H new ATOM 0 HG3 PRO A 36 12.431 18.162 -4.882 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.677 20.725 -5.778 1.00 44.21 H new ATOM 0 HD3 PRO A 36 11.113 19.997 -5.472 1.00 44.21 H new ATOM 534 N ALA A 37 14.104 20.286 -1.124 1.00 32.34 N ATOM 535 CA ALA A 37 15.411 20.631 -0.579 1.00 62.32 C ATOM 536 C ALA A 37 16.503 19.776 -1.221 1.00 3.44 C ATOM 537 O ALA A 37 16.209 18.778 -1.879 1.00 34.45 O ATOM 538 CB ALA A 37 15.418 20.453 0.932 1.00 21.30 C ATOM 0 H ALA A 37 13.741 19.387 -0.807 1.00 32.34 H new ATOM 0 HA ALA A 37 15.615 21.677 -0.807 1.00 62.32 H new ATOM 0 HB1 ALA A 37 16.401 20.714 1.325 1.00 21.30 H new ATOM 0 HB2 ALA A 37 14.665 21.102 1.378 1.00 21.30 H new ATOM 0 HB3 ALA A 37 15.194 19.415 1.177 1.00 21.30 H new ATOM 544 N GLY A 38 17.759 20.169 -1.026 1.00 61.52 N ATOM 545 CA GLY A 38 18.867 19.432 -1.616 1.00 71.31 C ATOM 546 C GLY A 38 19.022 19.731 -3.092 1.00 52.02 C ATOM 547 O GLY A 38 19.490 18.894 -3.861 1.00 65.45 O ATOM 0 H GLY A 38 18.030 20.981 -0.472 1.00 61.52 H new ATOM 0 HA2 GLY A 38 19.790 19.686 -1.095 1.00 71.31 H new ATOM 0 HA3 GLY A 38 18.707 18.363 -1.477 1.00 71.31 H new ATOM 551 N TRP A 39 18.635 20.937 -3.479 1.00 1.04 N ATOM 552 CA TRP A 39 18.608 21.326 -4.881 1.00 71.10 C ATOM 553 C TRP A 39 19.695 22.342 -5.204 1.00 53.52 C ATOM 554 O TRP A 39 20.119 23.110 -4.339 1.00 43.22 O ATOM 555 CB TRP A 39 17.244 21.927 -5.220 1.00 61.05 C ATOM 556 CG TRP A 39 16.913 23.146 -4.400 1.00 75.23 C ATOM 557 CD1 TRP A 39 16.340 23.163 -3.164 1.00 40.04 C ATOM 558 CD2 TRP A 39 17.139 24.520 -4.754 1.00 15.24 C ATOM 559 NE1 TRP A 39 16.192 24.457 -2.726 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.676 25.309 -3.683 1.00 52.15 C ATOM 561 CE3 TRP A 39 17.687 25.160 -5.869 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.746 26.699 -3.695 1.00 4.21 C ATOM 563 CZ3 TRP A 39 17.756 26.540 -5.880 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.287 27.297 -4.798 1.00 62.42 C ATOM 0 H TRP A 39 18.333 21.669 -2.836 1.00 1.04 H new ATOM 0 HA TRP A 39 18.788 20.432 -5.478 1.00 71.10 H new ATOM 0 HB2 TRP A 39 17.223 22.192 -6.277 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.473 21.172 -5.065 1.00 61.05 H new ATOM 0 HD1 TRP A 39 16.045 22.285 -2.608 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.787 24.738 -1.833 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.051 24.585 -6.708 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.385 27.284 -2.862 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.178 27.044 -6.737 1.00 21.35 H new ATOM 0 HH2 TRP A 39 17.354 28.374 -4.837 1.00 62.42 H new ATOM 575 N ARG A 40 20.143 22.330 -6.454 1.00 15.10 N ATOM 576 CA ARG A 40 21.028 23.361 -6.978 1.00 61.03 C ATOM 577 C ARG A 40 20.706 23.637 -8.442 1.00 54.24 C ATOM 578 O ARG A 40 20.604 22.711 -9.251 1.00 13.25 O ATOM 579 CB ARG A 40 22.504 22.972 -6.818 1.00 5.24 C ATOM 580 CG ARG A 40 23.022 23.169 -5.403 1.00 52.34 C ATOM 581 CD ARG A 40 22.900 24.625 -4.979 1.00 31.33 C ATOM 582 NE ARG A 40 22.860 24.778 -3.527 1.00 23.32 N ATOM 583 CZ ARG A 40 22.141 25.710 -2.898 1.00 30.25 C ATOM 584 NH1 ARG A 40 21.473 26.619 -3.596 1.00 71.53 N ATOM 585 NH2 ARG A 40 22.095 25.742 -1.571 1.00 14.54 N ATOM 0 H ARG A 40 19.903 21.606 -7.131 1.00 15.10 H new ATOM 0 HA ARG A 40 20.862 24.270 -6.400 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.631 21.928 -7.103 1.00 5.24 H new ATOM 0 HB3 ARG A 40 23.107 23.566 -7.505 1.00 5.24 H new ATOM 0 HG2 ARG A 40 22.461 22.537 -4.715 1.00 52.34 H new ATOM 0 HG3 ARG A 40 24.064 22.855 -5.346 1.00 52.34 H new ATOM 0 HD2 ARG A 40 23.743 25.189 -5.378 1.00 31.33 H new ATOM 0 HD3 ARG A 40 21.996 25.053 -5.412 1.00 31.33 H new ATOM 0 HE ARG A 40 23.414 24.135 -2.961 1.00 23.32 H new ATOM 0 HH11 ARG A 40 21.508 26.606 -4.615 1.00 71.53 H new ATOM 0 HH12 ARG A 40 20.924 27.330 -3.113 1.00 71.53 H new ATOM 0 HH21 ARG A 40 22.611 25.051 -1.026 1.00 14.54 H new ATOM 0 HH22 ARG A 40 21.543 26.457 -1.097 1.00 14.54 H new ATOM 599 N VAL A 41 20.517 24.908 -8.766 1.00 40.24 N ATOM 600 CA VAL A 41 20.197 25.316 -10.127 1.00 71.24 C ATOM 601 C VAL A 41 21.469 25.484 -10.951 1.00 31.12 C ATOM 602 O VAL A 41 22.298 26.347 -10.663 1.00 65.41 O ATOM 603 CB VAL A 41 19.398 26.642 -10.151 1.00 61.45 C ATOM 604 CG1 VAL A 41 19.112 27.076 -11.580 1.00 25.00 C ATOM 605 CG2 VAL A 41 18.100 26.506 -9.367 1.00 14.32 C ATOM 0 H VAL A 41 20.580 25.679 -8.101 1.00 40.24 H new ATOM 0 HA VAL A 41 19.580 24.529 -10.561 1.00 71.24 H new ATOM 0 HB VAL A 41 20.008 27.410 -9.675 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.550 28.010 -11.571 1.00 25.00 H new ATOM 0 HG12 VAL A 41 20.053 27.224 -12.111 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.528 26.306 -12.084 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.556 27.450 -9.398 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.488 25.720 -9.809 1.00 14.32 H new ATOM 0 HG23 VAL A 41 18.325 26.251 -8.332 1.00 14.32 H new ATOM 615 N VAL A 42 21.622 24.653 -11.970 1.00 40.32 N ATOM 616 CA VAL A 42 22.798 24.711 -12.823 1.00 63.24 C ATOM 617 C VAL A 42 22.545 25.634 -14.011 1.00 50.15 C ATOM 618 O VAL A 42 23.474 26.212 -14.576 1.00 15.22 O ATOM 619 CB VAL A 42 23.197 23.308 -13.329 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.501 23.360 -14.116 1.00 23.52 C ATOM 621 CG2 VAL A 42 23.316 22.340 -12.160 1.00 52.31 C ATOM 0 H VAL A 42 20.948 23.932 -12.226 1.00 40.32 H new ATOM 0 HA VAL A 42 23.620 25.106 -12.226 1.00 63.24 H new ATOM 0 HB VAL A 42 22.415 22.952 -14.000 1.00 42.14 H new ATOM 0 HG11 VAL A 42 24.758 22.358 -14.460 1.00 23.52 H new ATOM 0 HG12 VAL A 42 24.381 24.020 -14.975 1.00 23.52 H new ATOM 0 HG13 VAL A 42 25.297 23.739 -13.476 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.598 21.355 -12.531 1.00 52.31 H new ATOM 0 HG22 VAL A 42 24.077 22.698 -11.467 1.00 52.31 H new ATOM 0 HG23 VAL A 42 22.358 22.273 -11.644 1.00 52.31 H new ATOM 631 N HIS A 43 21.279 25.791 -14.372 1.00 32.14 N ATOM 632 CA HIS A 43 20.912 26.631 -15.506 1.00 42.41 C ATOM 633 C HIS A 43 19.460 27.081 -15.378 1.00 1.25 C ATOM 634 O HIS A 43 18.618 26.315 -14.910 1.00 24.14 O ATOM 635 CB HIS A 43 21.103 25.852 -16.811 1.00 4.00 C ATOM 636 CG HIS A 43 21.299 26.714 -18.018 1.00 10.14 C ATOM 637 ND1 HIS A 43 20.263 27.322 -18.696 1.00 72.12 N ATOM 638 CD2 HIS A 43 22.431 27.060 -18.676 1.00 61.44 C ATOM 639 CE1 HIS A 43 20.755 27.999 -19.719 1.00 25.41 C ATOM 640 NE2 HIS A 43 22.065 27.855 -19.728 1.00 3.32 N ATOM 0 H HIS A 43 20.490 25.350 -13.899 1.00 32.14 H new ATOM 0 HA HIS A 43 21.554 27.512 -15.517 1.00 42.41 H new ATOM 0 HB2 HIS A 43 21.965 25.194 -16.705 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.233 25.215 -16.971 1.00 4.00 H new ATOM 0 HD1 HIS A 43 19.276 27.259 -18.448 1.00 72.12 H new ATOM 0 HD2 HIS A 43 23.437 26.763 -18.418 1.00 61.44 H new ATOM 0 HE1 HIS A 43 20.179 28.574 -20.429 1.00 25.41 H new ATOM 649 N GLY A 44 19.173 28.314 -15.790 1.00 64.42 N ATOM 650 CA GLY A 44 17.811 28.820 -15.736 1.00 40.31 C ATOM 651 C GLY A 44 16.984 28.362 -16.919 1.00 11.43 C ATOM 652 O GLY A 44 17.291 27.336 -17.531 1.00 14.32 O ATOM 0 H GLY A 44 19.859 28.972 -16.160 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.337 28.486 -14.813 1.00 40.31 H new ATOM 0 HA3 GLY A 44 17.831 29.909 -15.708 1.00 40.31 H new ATOM 656 N GLU A 45 15.970 29.143 -17.279 1.00 41.53 N ATOM 657 CA GLU A 45 15.035 28.732 -18.323 1.00 24.13 C ATOM 658 C GLU A 45 15.578 29.044 -19.699 1.00 75.21 C ATOM 659 O GLU A 45 15.524 30.168 -20.194 1.00 73.32 O ATOM 660 CB GLU A 45 13.636 29.338 -18.136 1.00 41.13 C ATOM 661 CG GLU A 45 13.615 30.573 -17.267 1.00 22.15 C ATOM 662 CD GLU A 45 14.202 31.802 -17.930 1.00 40.03 C ATOM 663 OE1 GLU A 45 13.469 32.476 -18.684 1.00 61.15 O ATOM 664 OE2 GLU A 45 15.385 32.111 -17.680 1.00 54.25 O ATOM 0 H GLU A 45 15.775 30.056 -16.868 1.00 41.53 H new ATOM 0 HA GLU A 45 14.926 27.651 -18.233 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.225 29.587 -19.114 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.981 28.586 -17.697 1.00 41.13 H new ATOM 0 HG2 GLU A 45 12.585 30.785 -16.979 1.00 22.15 H new ATOM 0 HG3 GLU A 45 14.167 30.369 -16.350 1.00 22.15 H new ATOM 671 N ALA A 46 16.134 28.018 -20.274 1.00 42.34 N ATOM 672 CA ALA A 46 16.592 28.032 -21.653 1.00 4.43 C ATOM 673 C ALA A 46 15.834 26.966 -22.415 1.00 3.13 C ATOM 674 O ALA A 46 15.206 26.120 -21.791 1.00 72.05 O ATOM 675 CB ALA A 46 18.090 27.791 -21.731 1.00 74.23 C ATOM 0 H ALA A 46 16.289 27.129 -19.799 1.00 42.34 H new ATOM 0 HA ALA A 46 16.401 29.010 -22.095 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.407 27.806 -22.774 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.613 28.573 -21.181 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.326 26.820 -21.294 1.00 74.23 H new ATOM 681 N SER A 47 15.897 27.006 -23.742 1.00 52.43 N ATOM 682 CA SER A 47 15.137 26.087 -24.590 1.00 21.43 C ATOM 683 C SER A 47 15.230 24.649 -24.070 1.00 15.04 C ATOM 684 O SER A 47 16.320 24.164 -23.754 1.00 74.34 O ATOM 685 CB SER A 47 15.663 26.165 -26.025 1.00 75.44 C ATOM 686 OG SER A 47 14.693 25.722 -26.958 1.00 33.40 O ATOM 0 H SER A 47 16.472 27.671 -24.260 1.00 52.43 H new ATOM 0 HA SER A 47 14.088 26.382 -24.569 1.00 21.43 H new ATOM 0 HB2 SER A 47 15.947 27.192 -26.254 1.00 75.44 H new ATOM 0 HB3 SER A 47 16.563 25.557 -26.117 1.00 75.44 H new ATOM 0 HG SER A 47 15.059 25.786 -27.865 1.00 33.40 H new ATOM 692 N ARG A 48 14.073 23.989 -23.962 1.00 24.40 N ATOM 693 CA ARG A 48 13.987 22.633 -23.416 1.00 63.42 C ATOM 694 C ARG A 48 14.980 21.699 -24.109 1.00 12.32 C ATOM 695 O ARG A 48 15.666 20.915 -23.452 1.00 12.12 O ATOM 696 CB ARG A 48 12.559 22.091 -23.562 1.00 31.24 C ATOM 697 CG ARG A 48 12.407 20.626 -23.175 1.00 63.13 C ATOM 698 CD ARG A 48 12.633 20.388 -21.690 1.00 15.30 C ATOM 699 NE ARG A 48 11.514 20.852 -20.872 1.00 30.40 N ATOM 700 CZ ARG A 48 10.896 20.089 -19.967 1.00 64.14 C ATOM 701 NH1 ARG A 48 11.229 18.812 -19.831 1.00 2.12 N ATOM 702 NH2 ARG A 48 9.920 20.587 -19.223 1.00 42.11 N ATOM 0 H ARG A 48 13.175 24.378 -24.249 1.00 24.40 H new ATOM 0 HA ARG A 48 14.243 22.677 -22.357 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.890 22.690 -22.945 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.238 22.218 -24.596 1.00 31.24 H new ATOM 0 HG2 ARG A 48 11.408 20.284 -23.446 1.00 63.13 H new ATOM 0 HG3 ARG A 48 13.116 20.027 -23.747 1.00 63.13 H new ATOM 0 HD2 ARG A 48 12.789 19.323 -21.516 1.00 15.30 H new ATOM 0 HD3 ARG A 48 13.544 20.899 -21.378 1.00 15.30 H new ATOM 0 HE ARG A 48 11.188 21.810 -20.999 1.00 30.40 H new ATOM 0 HH11 ARG A 48 11.959 18.410 -20.419 1.00 2.12 H new ATOM 0 HH12 ARG A 48 10.755 18.232 -19.139 1.00 2.12 H new ATOM 0 HH21 ARG A 48 9.636 21.560 -19.339 1.00 42.11 H new ATOM 0 HH22 ARG A 48 9.453 19.998 -18.534 1.00 42.11 H new ATOM 716 N ALA A 49 15.060 21.805 -25.432 1.00 71.21 N ATOM 717 CA ALA A 49 15.974 20.985 -26.219 1.00 23.33 C ATOM 718 C ALA A 49 17.421 21.208 -25.795 1.00 12.42 C ATOM 719 O ALA A 49 18.167 20.253 -25.599 1.00 4.23 O ATOM 720 CB ALA A 49 15.803 21.275 -27.704 1.00 24.31 C ATOM 0 H ALA A 49 14.499 22.455 -25.984 1.00 71.21 H new ATOM 0 HA ALA A 49 15.729 19.939 -26.036 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.492 20.655 -28.277 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.779 21.051 -28.003 1.00 24.31 H new ATOM 0 HB3 ALA A 49 16.015 22.327 -27.896 1.00 24.31 H new ATOM 726 N ALA A 50 17.805 22.471 -25.641 1.00 1.42 N ATOM 727 CA ALA A 50 19.159 22.819 -25.227 1.00 72.11 C ATOM 728 C ALA A 50 19.446 22.304 -23.823 1.00 72.52 C ATOM 729 O ALA A 50 20.538 21.815 -23.538 1.00 11.34 O ATOM 730 CB ALA A 50 19.364 24.324 -25.289 1.00 20.13 C ATOM 0 H ALA A 50 17.195 23.273 -25.797 1.00 1.42 H new ATOM 0 HA ALA A 50 19.857 22.343 -25.916 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.380 24.566 -24.977 1.00 20.13 H new ATOM 0 HB2 ALA A 50 19.206 24.671 -26.310 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.653 24.816 -24.625 1.00 20.13 H new ATOM 736 N CYS A 51 18.454 22.416 -22.949 1.00 34.11 N ATOM 737 CA CYS A 51 18.580 21.935 -21.584 1.00 53.12 C ATOM 738 C CYS A 51 18.744 20.416 -21.557 1.00 24.13 C ATOM 739 O CYS A 51 19.604 19.892 -20.851 1.00 22.31 O ATOM 740 CB CYS A 51 17.367 22.359 -20.758 1.00 2.53 C ATOM 741 SG CYS A 51 17.202 24.154 -20.564 1.00 11.35 S ATOM 0 H CYS A 51 17.551 22.838 -23.165 1.00 34.11 H new ATOM 0 HA CYS A 51 19.473 22.380 -21.144 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.465 21.970 -21.229 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.434 21.901 -19.771 1.00 2.53 H new ATOM 0 HG CYS A 51 16.204 24.578 -21.281 1.00 11.35 H new ATOM 747 N LEU A 52 17.927 19.715 -22.343 1.00 14.24 N ATOM 748 CA LEU A 52 18.044 18.265 -22.472 1.00 14.11 C ATOM 749 C LEU A 52 19.400 17.891 -23.054 1.00 14.41 C ATOM 750 O LEU A 52 20.065 16.977 -22.567 1.00 13.15 O ATOM 751 CB LEU A 52 16.926 17.709 -23.360 1.00 54.05 C ATOM 752 CG LEU A 52 15.510 17.875 -22.808 1.00 21.41 C ATOM 753 CD1 LEU A 52 14.493 17.339 -23.800 1.00 71.20 C ATOM 754 CD2 LEU A 52 15.369 17.167 -21.469 1.00 63.03 C ATOM 0 H LEU A 52 17.178 20.128 -22.899 1.00 14.24 H new ATOM 0 HA LEU A 52 17.952 17.828 -21.478 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.979 18.199 -24.332 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.111 16.648 -23.527 1.00 54.05 H new ATOM 0 HG LEU A 52 15.322 18.938 -22.654 1.00 21.41 H new ATOM 0 HD11 LEU A 52 13.489 17.463 -23.395 1.00 71.20 H new ATOM 0 HD12 LEU A 52 14.576 17.887 -24.738 1.00 71.20 H new ATOM 0 HD13 LEU A 52 14.683 16.281 -23.980 1.00 71.20 H new ATOM 0 HD21 LEU A 52 14.354 17.297 -21.094 1.00 63.03 H new ATOM 0 HD22 LEU A 52 15.575 16.104 -21.596 1.00 63.03 H new ATOM 0 HD23 LEU A 52 16.077 17.591 -20.757 1.00 63.03 H new ATOM 766 N ASP A 53 19.809 18.615 -24.088 1.00 61.53 N ATOM 767 CA ASP A 53 21.102 18.391 -24.724 1.00 54.43 C ATOM 768 C ASP A 53 22.221 18.522 -23.697 1.00 63.52 C ATOM 769 O ASP A 53 23.101 17.664 -23.600 1.00 62.44 O ATOM 770 CB ASP A 53 21.304 19.392 -25.869 1.00 40.30 C ATOM 771 CG ASP A 53 22.529 19.098 -26.712 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.491 18.129 -27.499 1.00 63.05 O ATOM 773 OD2 ASP A 53 23.526 19.847 -26.616 1.00 1.13 O ATOM 0 H ASP A 53 19.261 19.367 -24.506 1.00 61.53 H new ATOM 0 HA ASP A 53 21.126 17.382 -25.135 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.421 19.385 -26.508 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.389 20.396 -25.454 1.00 40.30 H new ATOM 778 N TYR A 54 22.149 19.583 -22.902 1.00 62.01 N ATOM 779 CA TYR A 54 23.148 19.859 -21.878 1.00 33.33 C ATOM 780 C TYR A 54 23.191 18.756 -20.820 1.00 54.33 C ATOM 781 O TYR A 54 24.255 18.213 -20.531 1.00 52.04 O ATOM 782 CB TYR A 54 22.861 21.210 -21.216 1.00 21.41 C ATOM 783 CG TYR A 54 23.806 21.557 -20.082 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.075 22.059 -20.340 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.427 21.385 -18.755 1.00 62.33 C ATOM 786 CE1 TYR A 54 25.941 22.373 -19.310 1.00 53.11 C ATOM 787 CE2 TYR A 54 24.288 21.700 -17.722 1.00 32.53 C ATOM 788 CZ TYR A 54 25.542 22.193 -18.005 1.00 2.30 C ATOM 789 OH TYR A 54 26.402 22.496 -16.976 1.00 25.04 O ATOM 0 H TYR A 54 21.400 20.273 -22.949 1.00 62.01 H new ATOM 0 HA TYR A 54 24.123 19.892 -22.364 1.00 33.33 H new ATOM 0 HB2 TYR A 54 22.916 21.992 -21.973 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.840 21.206 -20.835 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.390 22.206 -21.362 1.00 31.52 H new ATOM 0 HD2 TYR A 54 22.444 20.999 -18.529 1.00 62.33 H new ATOM 0 HE1 TYR A 54 26.926 22.758 -19.528 1.00 53.11 H new ATOM 0 HE2 TYR A 54 23.979 21.560 -16.697 1.00 32.53 H new ATOM 0 HH TYR A 54 27.000 23.222 -17.252 1.00 25.04 H new ATOM 799 N VAL A 55 22.037 18.416 -20.251 1.00 13.21 N ATOM 800 CA VAL A 55 21.994 17.463 -19.145 1.00 73.54 C ATOM 801 C VAL A 55 22.437 16.071 -19.585 1.00 63.52 C ATOM 802 O VAL A 55 23.165 15.387 -18.865 1.00 1.14 O ATOM 803 CB VAL A 55 20.594 17.381 -18.486 1.00 74.32 C ATOM 804 CG1 VAL A 55 20.178 18.733 -17.949 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.540 16.857 -19.450 1.00 3.21 C ATOM 0 H VAL A 55 21.128 18.782 -20.534 1.00 13.21 H new ATOM 0 HA VAL A 55 22.695 17.839 -18.400 1.00 73.54 H new ATOM 0 HB VAL A 55 20.669 16.674 -17.660 1.00 74.32 H new ATOM 0 HG11 VAL A 55 19.192 18.655 -17.490 1.00 11.35 H new ATOM 0 HG12 VAL A 55 20.900 19.066 -17.203 1.00 11.35 H new ATOM 0 HG13 VAL A 55 20.142 19.454 -18.766 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.574 16.816 -18.946 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.472 17.522 -20.311 1.00 3.21 H new ATOM 0 HG23 VAL A 55 19.818 15.857 -19.784 1.00 3.21 H new ATOM 815 N GLU A 56 22.005 15.661 -20.767 1.00 10.40 N ATOM 816 CA GLU A 56 22.326 14.343 -21.286 1.00 61.52 C ATOM 817 C GLU A 56 23.788 14.246 -21.722 1.00 34.54 C ATOM 818 O GLU A 56 24.440 13.231 -21.489 1.00 73.34 O ATOM 819 CB GLU A 56 21.381 14.000 -22.431 1.00 74.35 C ATOM 820 CG GLU A 56 19.935 13.906 -21.974 1.00 71.41 C ATOM 821 CD GLU A 56 19.685 12.709 -21.076 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.574 11.583 -21.599 1.00 13.14 O ATOM 823 OE2 GLU A 56 19.599 12.888 -19.844 1.00 12.33 O ATOM 0 H GLU A 56 21.427 16.227 -21.388 1.00 10.40 H new ATOM 0 HA GLU A 56 22.190 13.615 -20.486 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.466 14.759 -23.209 1.00 74.35 H new ATOM 0 HB3 GLU A 56 21.682 13.052 -22.876 1.00 74.35 H new ATOM 0 HG2 GLU A 56 19.666 14.818 -21.441 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.285 13.843 -22.847 1.00 71.41 H new ATOM 830 N LYS A 57 24.305 15.303 -22.345 1.00 70.11 N ATOM 831 CA LYS A 57 25.703 15.322 -22.778 1.00 60.22 C ATOM 832 C LYS A 57 26.649 15.520 -21.600 1.00 10.13 C ATOM 833 O LYS A 57 27.845 15.245 -21.700 1.00 34.22 O ATOM 834 CB LYS A 57 25.922 16.408 -23.826 1.00 64.25 C ATOM 835 CG LYS A 57 25.526 15.970 -25.225 1.00 75.40 C ATOM 836 CD LYS A 57 25.265 17.157 -26.133 1.00 11.15 C ATOM 837 CE LYS A 57 26.413 18.153 -26.127 1.00 5.52 C ATOM 838 NZ LYS A 57 26.136 19.294 -27.036 1.00 33.13 N ATOM 0 H LYS A 57 23.783 16.152 -22.561 1.00 70.11 H new ATOM 0 HA LYS A 57 25.926 14.353 -23.224 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.346 17.292 -23.551 1.00 64.25 H new ATOM 0 HB3 LYS A 57 26.972 16.699 -23.826 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.318 15.354 -25.651 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.632 15.349 -25.172 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.099 16.803 -27.151 1.00 11.15 H new ATOM 0 HD3 LYS A 57 24.350 17.659 -25.817 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.573 18.522 -25.114 1.00 5.52 H new ATOM 0 HE3 LYS A 57 27.333 17.655 -26.434 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 26.762 20.089 -26.796 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 26.307 19.003 -28.020 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 25.145 19.590 -26.930 1.00 33.13 H new