USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=5 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 Set 1.1: A 21 ASN : amide:sc= -0.589 K(o=0.24,f=1.6) USER MOD Set 1.2: A 27 SER OG : rot -147:sc= 0.83 USER MOD Single : A 25 GLN : amide:sc= -1.18 K(o=-1.2,f=-0.093) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 43 HIS : no HD1:sc= -0.0345 X(o=-0.035,f=-0.12) USER MOD Single : A 47 SER OG : rot 180:sc= 0.00176 USER MOD Single : A 51 CYS SG : rot 75:sc= -0.0859 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -163:sc= 1.25 (180deg=1.01) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.026 26.671 -17.362 1.00 10.03 N ATOM 187 CA ALA A 15 8.341 27.275 -17.476 1.00 40.42 C ATOM 188 C ALA A 15 9.344 26.447 -16.683 1.00 10.11 C ATOM 189 O ALA A 15 9.329 26.447 -15.455 1.00 53.33 O ATOM 190 CB ALA A 15 8.315 28.717 -16.993 1.00 42.14 C ATOM 0 HA ALA A 15 8.643 27.288 -18.523 1.00 40.42 H new ATOM 0 HB1 ALA A 15 9.311 29.150 -17.087 1.00 42.14 H new ATOM 0 HB2 ALA A 15 7.611 29.290 -17.596 1.00 42.14 H new ATOM 0 HB3 ALA A 15 8.004 28.745 -15.949 1.00 42.14 H new ATOM 196 N PHE A 16 10.196 25.732 -17.389 1.00 2.14 N ATOM 197 CA PHE A 16 11.104 24.776 -16.770 1.00 60.34 C ATOM 198 C PHE A 16 12.468 25.392 -16.494 1.00 23.33 C ATOM 199 O PHE A 16 12.938 26.252 -17.238 1.00 2.33 O ATOM 200 CB PHE A 16 11.263 23.551 -17.683 1.00 41.43 C ATOM 201 CG PHE A 16 11.192 23.895 -19.142 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.150 24.705 -19.716 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.152 23.428 -19.930 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.078 25.049 -21.046 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.076 23.765 -21.269 1.00 23.23 C ATOM 206 CZ PHE A 16 11.041 24.577 -21.826 1.00 4.31 C ATOM 0 H PHE A 16 10.282 25.793 -18.404 1.00 2.14 H new ATOM 0 HA PHE A 16 10.675 24.475 -15.814 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.219 23.071 -17.475 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.484 22.826 -17.448 1.00 41.43 H new ATOM 0 HD1 PHE A 16 12.967 25.074 -19.113 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.394 22.795 -19.494 1.00 61.53 H new ATOM 0 HE1 PHE A 16 12.833 25.688 -21.480 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.264 23.394 -21.876 1.00 23.23 H new ATOM 0 HZ PHE A 16 10.986 24.844 -22.871 1.00 4.31 H new ATOM 216 N PHE A 17 13.076 24.957 -15.404 1.00 3.34 N ATOM 217 CA PHE A 17 14.428 25.354 -15.052 1.00 51.42 C ATOM 218 C PHE A 17 15.363 24.163 -15.170 1.00 72.30 C ATOM 219 O PHE A 17 14.912 23.012 -15.261 1.00 3.33 O ATOM 220 CB PHE A 17 14.483 25.884 -13.612 1.00 31.34 C ATOM 221 CG PHE A 17 14.346 27.374 -13.472 1.00 30.40 C ATOM 222 CD1 PHE A 17 13.498 28.097 -14.291 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.077 28.048 -12.506 1.00 72.20 C ATOM 224 CE1 PHE A 17 13.379 29.465 -14.149 1.00 12.45 C ATOM 225 CE2 PHE A 17 14.961 29.415 -12.360 1.00 73.11 C ATOM 226 CZ PHE A 17 14.112 30.125 -13.183 1.00 52.41 C ATOM 0 H PHE A 17 12.645 24.317 -14.737 1.00 3.34 H new ATOM 0 HA PHE A 17 14.738 26.144 -15.737 1.00 51.42 H new ATOM 0 HB2 PHE A 17 13.690 25.407 -13.036 1.00 31.34 H new ATOM 0 HB3 PHE A 17 15.429 25.579 -13.166 1.00 31.34 H new ATOM 0 HD1 PHE A 17 12.923 27.586 -15.049 1.00 64.43 H new ATOM 0 HD2 PHE A 17 15.745 27.497 -11.860 1.00 72.20 H new ATOM 0 HE1 PHE A 17 12.713 30.019 -14.794 1.00 12.45 H new ATOM 0 HE2 PHE A 17 15.534 29.928 -11.602 1.00 73.11 H new ATOM 0 HZ PHE A 17 14.021 31.195 -13.072 1.00 52.41 H new ATOM 236 N VAL A 18 16.659 24.431 -15.153 1.00 4.01 N ATOM 237 CA VAL A 18 17.649 23.367 -15.163 1.00 72.22 C ATOM 238 C VAL A 18 18.008 23.001 -13.732 1.00 33.02 C ATOM 239 O VAL A 18 18.819 23.678 -13.097 1.00 72.11 O ATOM 240 CB VAL A 18 18.923 23.784 -15.922 1.00 32.12 C ATOM 241 CG1 VAL A 18 19.888 22.617 -16.043 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.564 24.336 -17.290 1.00 12.33 C ATOM 0 H VAL A 18 17.049 25.373 -15.132 1.00 4.01 H new ATOM 0 HA VAL A 18 17.218 22.508 -15.677 1.00 72.22 H new ATOM 0 HB VAL A 18 19.421 24.570 -15.354 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.780 22.937 -16.583 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.170 22.273 -15.048 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.408 21.803 -16.586 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.474 24.627 -17.815 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.041 23.572 -17.865 1.00 12.33 H new ATOM 0 HG23 VAL A 18 17.919 25.207 -17.173 1.00 12.33 H new ATOM 252 N LEU A 19 17.388 21.952 -13.213 1.00 51.11 N ATOM 253 CA LEU A 19 17.566 21.588 -11.820 1.00 23.23 C ATOM 254 C LEU A 19 18.394 20.316 -11.700 1.00 33.24 C ATOM 255 O LEU A 19 18.113 19.318 -12.360 1.00 54.22 O ATOM 256 CB LEU A 19 16.195 21.398 -11.160 1.00 53.14 C ATOM 257 CG LEU A 19 16.207 21.253 -9.639 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.751 22.516 -8.991 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.809 20.943 -9.122 1.00 25.42 C ATOM 0 H LEU A 19 16.760 21.341 -13.735 1.00 51.11 H new ATOM 0 HA LEU A 19 18.101 22.389 -11.310 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.566 22.249 -11.421 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.726 20.512 -11.588 1.00 53.14 H new ATOM 0 HG LEU A 19 16.861 20.422 -9.375 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.753 22.397 -7.908 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.769 22.694 -9.339 1.00 73.41 H new ATOM 0 HD13 LEU A 19 16.122 23.364 -9.262 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.836 20.843 -8.037 1.00 25.42 H new ATOM 0 HD22 LEU A 19 14.132 21.753 -9.395 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.456 20.011 -9.563 1.00 25.42 H new ATOM 271 N VAL A 20 19.432 20.367 -10.890 1.00 54.31 N ATOM 272 CA VAL A 20 20.223 19.187 -10.587 1.00 1.04 C ATOM 273 C VAL A 20 20.064 18.854 -9.113 1.00 52.45 C ATOM 274 O VAL A 20 19.947 19.751 -8.283 1.00 22.12 O ATOM 275 CB VAL A 20 21.718 19.399 -10.927 1.00 31.22 C ATOM 276 CG1 VAL A 20 22.550 18.178 -10.557 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.884 19.723 -12.403 1.00 44.44 C ATOM 0 H VAL A 20 19.751 21.218 -10.426 1.00 54.31 H new ATOM 0 HA VAL A 20 19.864 18.360 -11.200 1.00 1.04 H new ATOM 0 HB VAL A 20 22.079 20.241 -10.337 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.595 18.360 -10.809 1.00 65.21 H new ATOM 0 HG12 VAL A 20 22.462 17.988 -9.487 1.00 65.21 H new ATOM 0 HG13 VAL A 20 22.189 17.311 -11.110 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.941 19.869 -12.627 1.00 44.44 H new ATOM 0 HG22 VAL A 20 21.497 18.899 -13.002 1.00 44.44 H new ATOM 0 HG23 VAL A 20 21.333 20.633 -12.640 1.00 44.44 H new ATOM 287 N ASN A 21 20.039 17.575 -8.791 1.00 13.51 N ATOM 288 CA ASN A 21 19.816 17.148 -7.420 1.00 61.42 C ATOM 289 C ASN A 21 21.120 16.673 -6.806 1.00 15.32 C ATOM 290 O ASN A 21 22.140 16.590 -7.486 1.00 60.15 O ATOM 291 CB ASN A 21 18.777 16.023 -7.359 1.00 40.23 C ATOM 292 CG ASN A 21 17.466 16.389 -8.028 1.00 14.14 C ATOM 293 OD1 ASN A 21 16.571 16.959 -7.402 1.00 1.33 O ATOM 294 ND2 ASN A 21 17.337 16.040 -9.298 1.00 30.15 N ATOM 0 H ASN A 21 20.170 16.814 -9.457 1.00 13.51 H new ATOM 0 HA ASN A 21 19.437 18.000 -6.855 1.00 61.42 H new ATOM 0 HB2 ASN A 21 19.186 15.132 -7.836 1.00 40.23 H new ATOM 0 HB3 ASN A 21 18.587 15.767 -6.317 1.00 40.23 H new ATOM 0 HD21 ASN A 21 16.470 16.242 -9.797 1.00 30.15 H new ATOM 0 HD22 ASN A 21 18.104 15.569 -9.778 1.00 30.15 H new ATOM 301 N ASP A 22 21.092 16.367 -5.522 1.00 31.34 N ATOM 302 CA ASP A 22 22.269 15.837 -4.852 1.00 71.21 C ATOM 303 C ASP A 22 22.423 14.356 -5.170 1.00 5.13 C ATOM 304 O ASP A 22 23.534 13.850 -5.331 1.00 75.41 O ATOM 305 CB ASP A 22 22.167 16.045 -3.340 1.00 63.32 C ATOM 306 CG ASP A 22 23.455 15.703 -2.616 1.00 13.22 C ATOM 307 OD1 ASP A 22 24.367 16.558 -2.584 1.00 22.11 O ATOM 308 OD2 ASP A 22 23.562 14.586 -2.066 1.00 4.44 O ATOM 0 H ASP A 22 20.273 16.475 -4.924 1.00 31.34 H new ATOM 0 HA ASP A 22 23.147 16.372 -5.213 1.00 71.21 H new ATOM 0 HB2 ASP A 22 21.905 17.083 -3.137 1.00 63.32 H new ATOM 0 HB3 ASP A 22 21.359 15.429 -2.946 1.00 63.32 H new ATOM 313 N GLU A 23 21.294 13.671 -5.276 1.00 75.54 N ATOM 314 CA GLU A 23 21.286 12.240 -5.538 1.00 32.45 C ATOM 315 C GLU A 23 20.936 11.933 -6.995 1.00 53.52 C ATOM 316 O GLU A 23 21.007 10.783 -7.428 1.00 4.33 O ATOM 317 CB GLU A 23 20.282 11.554 -4.618 1.00 55.34 C ATOM 318 CG GLU A 23 20.568 11.752 -3.141 1.00 3.05 C ATOM 319 CD GLU A 23 19.490 11.154 -2.267 1.00 72.14 C ATOM 320 OE1 GLU A 23 19.580 9.953 -1.944 1.00 42.25 O ATOM 321 OE2 GLU A 23 18.538 11.879 -1.915 1.00 41.22 O ATOM 0 H GLU A 23 20.367 14.086 -5.184 1.00 75.54 H new ATOM 0 HA GLU A 23 22.290 11.861 -5.346 1.00 32.45 H new ATOM 0 HB2 GLU A 23 19.284 11.932 -4.839 1.00 55.34 H new ATOM 0 HB3 GLU A 23 20.274 10.486 -4.837 1.00 55.34 H new ATOM 0 HG2 GLU A 23 21.528 11.298 -2.894 1.00 3.05 H new ATOM 0 HG3 GLU A 23 20.656 12.818 -2.929 1.00 3.05 H new ATOM 328 N ASP A 24 20.567 12.959 -7.751 1.00 13.53 N ATOM 329 CA ASP A 24 20.146 12.769 -9.138 1.00 20.35 C ATOM 330 C ASP A 24 20.872 13.739 -10.058 1.00 53.33 C ATOM 331 O ASP A 24 21.133 14.880 -9.684 1.00 63.23 O ATOM 332 CB ASP A 24 18.634 12.948 -9.280 1.00 43.45 C ATOM 333 CG ASP A 24 18.166 12.749 -10.706 1.00 72.21 C ATOM 334 OD1 ASP A 24 17.874 11.594 -11.080 1.00 61.12 O ATOM 335 OD2 ASP A 24 18.101 13.742 -11.454 1.00 52.14 O ATOM 0 H ASP A 24 20.550 13.928 -7.432 1.00 13.53 H new ATOM 0 HA ASP A 24 20.403 11.750 -9.427 1.00 20.35 H new ATOM 0 HB2 ASP A 24 18.123 12.238 -8.629 1.00 43.45 H new ATOM 0 HB3 ASP A 24 18.355 13.947 -8.944 1.00 43.45 H new ATOM 340 N GLN A 25 21.171 13.285 -11.266 1.00 74.12 N ATOM 341 CA GLN A 25 22.022 14.033 -12.183 1.00 5.14 C ATOM 342 C GLN A 25 21.294 15.157 -12.922 1.00 61.33 C ATOM 343 O GLN A 25 21.933 16.124 -13.335 1.00 2.43 O ATOM 344 CB GLN A 25 22.661 13.081 -13.196 1.00 50.45 C ATOM 345 CG GLN A 25 23.736 12.189 -12.596 1.00 62.10 C ATOM 346 CD GLN A 25 24.947 12.969 -12.110 1.00 4.10 C ATOM 347 OE1 GLN A 25 25.617 12.570 -11.160 1.00 73.34 O ATOM 348 NE2 GLN A 25 25.239 14.083 -12.764 1.00 42.45 N ATOM 0 H GLN A 25 20.835 12.396 -11.637 1.00 74.12 H new ATOM 0 HA GLN A 25 22.786 14.510 -11.569 1.00 5.14 H new ATOM 0 HB2 GLN A 25 21.884 12.455 -13.635 1.00 50.45 H new ATOM 0 HB3 GLN A 25 23.096 13.665 -14.007 1.00 50.45 H new ATOM 0 HG2 GLN A 25 23.313 11.628 -11.763 1.00 62.10 H new ATOM 0 HG3 GLN A 25 24.054 11.460 -13.341 1.00 62.10 H new ATOM 0 HE21 GLN A 25 24.658 14.381 -13.548 1.00 42.45 H new ATOM 0 HE22 GLN A 25 26.044 14.643 -12.484 1.00 42.45 H new ATOM 357 N HIS A 26 19.982 15.050 -13.106 1.00 20.14 N ATOM 358 CA HIS A 26 19.278 16.035 -13.930 1.00 44.33 C ATOM 359 C HIS A 26 17.763 15.981 -13.763 1.00 25.54 C ATOM 360 O HIS A 26 17.151 14.917 -13.821 1.00 2.13 O ATOM 361 CB HIS A 26 19.633 15.865 -15.417 1.00 1.43 C ATOM 362 CG HIS A 26 19.509 14.463 -15.941 1.00 15.33 C ATOM 363 ND1 HIS A 26 18.318 13.908 -16.361 1.00 25.13 N ATOM 364 CD2 HIS A 26 20.449 13.503 -16.116 1.00 31.34 C ATOM 365 CE1 HIS A 26 18.533 12.671 -16.771 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.815 12.405 -16.633 1.00 71.22 N ATOM 0 H HIS A 26 19.396 14.315 -12.710 1.00 20.14 H new ATOM 0 HA HIS A 26 19.614 17.011 -13.579 1.00 44.33 H new ATOM 0 HB2 HIS A 26 18.987 16.516 -16.006 1.00 1.43 H new ATOM 0 HB3 HIS A 26 20.657 16.206 -15.572 1.00 1.43 H new ATOM 0 HD2 HIS A 26 21.502 13.588 -15.890 1.00 31.34 H new ATOM 0 HE1 HIS A 26 17.785 11.993 -17.154 1.00 13.51 H new ATOM 0 HE2 HIS A 26 20.264 11.521 -16.873 1.00 71.22 H new ATOM 375 N SER A 27 17.171 17.148 -13.562 1.00 70.05 N ATOM 376 CA SER A 27 15.727 17.292 -13.527 1.00 44.25 C ATOM 377 C SER A 27 15.308 18.591 -14.222 1.00 53.24 C ATOM 378 O SER A 27 15.759 19.681 -13.860 1.00 54.43 O ATOM 379 CB SER A 27 15.220 17.289 -12.081 1.00 40.02 C ATOM 380 OG SER A 27 15.587 16.096 -11.408 1.00 42.35 O ATOM 0 H SER A 27 17.679 18.021 -13.419 1.00 70.05 H new ATOM 0 HA SER A 27 15.285 16.447 -14.054 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.627 18.149 -11.549 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.135 17.394 -12.074 1.00 40.02 H new ATOM 0 HG SER A 27 14.891 15.858 -10.761 1.00 42.35 H new ATOM 386 N LEU A 28 14.476 18.468 -15.244 1.00 62.10 N ATOM 387 CA LEU A 28 13.895 19.634 -15.891 1.00 50.32 C ATOM 388 C LEU A 28 12.580 19.971 -15.199 1.00 31.11 C ATOM 389 O LEU A 28 11.529 19.413 -15.516 1.00 61.20 O ATOM 390 CB LEU A 28 13.702 19.387 -17.398 1.00 53.12 C ATOM 391 CG LEU A 28 14.921 19.705 -18.284 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.125 21.207 -18.386 1.00 11.32 C ATOM 393 CD2 LEU A 28 16.185 19.044 -17.749 1.00 22.11 C ATOM 0 H LEU A 28 14.188 17.574 -15.643 1.00 62.10 H new ATOM 0 HA LEU A 28 14.571 20.484 -15.799 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.431 18.342 -17.545 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.859 19.986 -17.742 1.00 53.12 H new ATOM 0 HG LEU A 28 14.722 19.302 -19.277 1.00 43.24 H new ATOM 0 HD11 LEU A 28 15.990 21.415 -19.015 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.239 21.666 -18.825 1.00 11.32 H new ATOM 0 HD13 LEU A 28 15.293 21.620 -17.391 1.00 11.32 H new ATOM 0 HD21 LEU A 28 17.026 19.289 -18.398 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.387 19.407 -16.741 1.00 22.11 H new ATOM 0 HD23 LEU A 28 16.048 17.963 -17.725 1.00 22.11 H new ATOM 405 N TRP A 29 12.665 20.866 -14.226 1.00 50.34 N ATOM 406 CA TRP A 29 11.572 21.109 -13.297 1.00 20.41 C ATOM 407 C TRP A 29 10.903 22.452 -13.577 1.00 32.24 C ATOM 408 O TRP A 29 11.573 23.483 -13.637 1.00 74.10 O ATOM 409 CB TRP A 29 12.123 21.059 -11.867 1.00 43.11 C ATOM 410 CG TRP A 29 11.083 21.140 -10.794 1.00 62.11 C ATOM 411 CD1 TRP A 29 10.915 22.156 -9.899 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.079 20.164 -10.492 1.00 74.32 C ATOM 413 NE1 TRP A 29 9.865 21.874 -9.057 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.334 20.658 -9.403 1.00 25.15 C ATOM 415 CE3 TRP A 29 9.732 18.920 -11.036 1.00 12.00 C ATOM 416 CZ2 TRP A 29 8.269 19.952 -8.850 1.00 50.34 C ATOM 417 CZ3 TRP A 29 8.675 18.222 -10.485 1.00 73.52 C ATOM 418 CH2 TRP A 29 7.954 18.740 -9.402 1.00 70.13 C ATOM 0 H TRP A 29 13.490 21.442 -14.059 1.00 50.34 H new ATOM 0 HA TRP A 29 10.811 20.339 -13.422 1.00 20.41 H new ATOM 0 HB2 TRP A 29 12.685 20.134 -11.741 1.00 43.11 H new ATOM 0 HB3 TRP A 29 12.827 21.880 -11.734 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.518 23.051 -9.858 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.535 22.472 -8.299 1.00 60.32 H new ATOM 0 HE3 TRP A 29 10.282 18.514 -11.872 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 7.711 20.347 -8.014 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 8.400 17.262 -10.896 1.00 73.52 H new ATOM 0 HH2 TRP A 29 7.132 18.171 -8.994 1.00 70.13 H new ATOM 429 N PRO A 30 9.576 22.451 -13.772 1.00 72.53 N ATOM 430 CA PRO A 30 8.814 23.675 -14.022 1.00 63.44 C ATOM 431 C PRO A 30 8.641 24.531 -12.767 1.00 0.24 C ATOM 432 O PRO A 30 8.406 24.016 -11.673 1.00 73.54 O ATOM 433 CB PRO A 30 7.458 23.156 -14.504 1.00 4.34 C ATOM 434 CG PRO A 30 7.321 21.813 -13.877 1.00 3.34 C ATOM 435 CD PRO A 30 8.713 21.252 -13.775 1.00 51.14 C ATOM 0 HA PRO A 30 9.319 24.325 -14.736 1.00 63.44 H new ATOM 0 HB2 PRO A 30 6.649 23.820 -14.199 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.423 23.090 -15.591 1.00 4.34 H new ATOM 0 HG2 PRO A 30 6.859 21.889 -12.893 1.00 3.34 H new ATOM 0 HG3 PRO A 30 6.684 21.166 -14.479 1.00 3.34 H new ATOM 0 HD2 PRO A 30 8.842 20.664 -12.866 1.00 51.14 H new ATOM 0 HD3 PRO A 30 8.943 20.596 -14.615 1.00 51.14 H new ATOM 443 N VAL A 31 8.731 25.844 -12.945 1.00 5.34 N ATOM 444 CA VAL A 31 8.620 26.799 -11.844 1.00 31.12 C ATOM 445 C VAL A 31 7.167 27.010 -11.427 1.00 22.24 C ATOM 446 O VAL A 31 6.864 27.888 -10.618 1.00 72.24 O ATOM 447 CB VAL A 31 9.239 28.164 -12.217 1.00 4.33 C ATOM 448 CG1 VAL A 31 10.704 27.999 -12.578 1.00 70.22 C ATOM 449 CG2 VAL A 31 8.480 28.821 -13.364 1.00 74.32 C ATOM 0 H VAL A 31 8.883 26.278 -13.855 1.00 5.34 H new ATOM 0 HA VAL A 31 9.171 26.371 -11.007 1.00 31.12 H new ATOM 0 HB VAL A 31 9.162 28.816 -11.347 1.00 4.33 H new ATOM 0 HG11 VAL A 31 11.126 28.970 -12.838 1.00 70.22 H new ATOM 0 HG12 VAL A 31 11.244 27.585 -11.727 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.795 27.324 -13.429 1.00 70.22 H new ATOM 0 HG21 VAL A 31 8.940 29.780 -13.603 1.00 74.32 H new ATOM 0 HG22 VAL A 31 8.514 28.174 -14.241 1.00 74.32 H new ATOM 0 HG23 VAL A 31 7.442 28.980 -13.070 1.00 74.32 H new ATOM 459 N PHE A 32 6.273 26.203 -11.977 1.00 43.21 N ATOM 460 CA PHE A 32 4.862 26.292 -11.639 1.00 54.23 C ATOM 461 C PHE A 32 4.553 25.323 -10.498 1.00 21.23 C ATOM 462 O PHE A 32 3.401 25.140 -10.103 1.00 40.43 O ATOM 463 CB PHE A 32 4.002 25.984 -12.873 1.00 43.03 C ATOM 464 CG PHE A 32 2.615 26.560 -12.804 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.417 27.929 -12.909 1.00 4.02 C ATOM 466 CD2 PHE A 32 1.512 25.738 -12.649 1.00 61.21 C ATOM 467 CE1 PHE A 32 1.147 28.466 -12.858 1.00 34.13 C ATOM 468 CE2 PHE A 32 0.237 26.270 -12.596 1.00 63.22 C ATOM 469 CZ PHE A 32 0.056 27.636 -12.701 1.00 44.13 C ATOM 0 H PHE A 32 6.500 25.479 -12.659 1.00 43.21 H new ATOM 0 HA PHE A 32 4.626 27.305 -11.311 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.503 26.372 -13.760 1.00 43.03 H new ATOM 0 HB3 PHE A 32 3.931 24.903 -12.994 1.00 43.03 H new ATOM 0 HD1 PHE A 32 3.268 28.583 -13.032 1.00 4.02 H new ATOM 0 HD2 PHE A 32 1.649 24.670 -12.569 1.00 61.21 H new ATOM 0 HE1 PHE A 32 1.007 29.534 -12.941 1.00 34.13 H new ATOM 0 HE2 PHE A 32 -0.616 25.619 -12.473 1.00 63.22 H new ATOM 0 HZ PHE A 32 -0.939 28.054 -12.660 1.00 44.13 H new ATOM 479 N ALA A 33 5.607 24.712 -9.970 1.00 62.53 N ATOM 480 CA ALA A 33 5.494 23.782 -8.861 1.00 73.21 C ATOM 481 C ALA A 33 6.520 24.128 -7.787 1.00 14.11 C ATOM 482 O ALA A 33 7.468 24.874 -8.046 1.00 13.22 O ATOM 483 CB ALA A 33 5.685 22.354 -9.347 1.00 74.20 C ATOM 0 H ALA A 33 6.562 24.850 -10.301 1.00 62.53 H new ATOM 0 HA ALA A 33 4.497 23.864 -8.429 1.00 73.21 H new ATOM 0 HB1 ALA A 33 5.598 21.668 -8.504 1.00 74.20 H new ATOM 0 HB2 ALA A 33 4.922 22.117 -10.089 1.00 74.20 H new ATOM 0 HB3 ALA A 33 6.673 22.252 -9.797 1.00 74.20 H new ATOM 489 N ASP A 34 6.325 23.593 -6.592 1.00 73.54 N ATOM 490 CA ASP A 34 7.206 23.879 -5.461 1.00 12.01 C ATOM 491 C ASP A 34 8.559 23.202 -5.631 1.00 25.54 C ATOM 492 O ASP A 34 8.648 22.089 -6.153 1.00 43.40 O ATOM 493 CB ASP A 34 6.568 23.422 -4.145 1.00 72.34 C ATOM 494 CG ASP A 34 5.367 24.257 -3.757 1.00 35.13 C ATOM 495 OD1 ASP A 34 4.277 24.046 -4.333 1.00 51.51 O ATOM 496 OD2 ASP A 34 5.501 25.125 -2.869 1.00 44.20 O ATOM 0 H ASP A 34 5.560 22.954 -6.375 1.00 73.54 H new ATOM 0 HA ASP A 34 7.356 24.958 -5.431 1.00 12.01 H new ATOM 0 HB2 ASP A 34 6.266 22.379 -4.236 1.00 72.34 H new ATOM 0 HB3 ASP A 34 7.311 23.471 -3.349 1.00 72.34 H new ATOM 501 N ILE A 35 9.610 23.882 -5.195 1.00 23.41 N ATOM 502 CA ILE A 35 10.955 23.328 -5.246 1.00 54.34 C ATOM 503 C ILE A 35 11.405 22.928 -3.838 1.00 65.45 C ATOM 504 O ILE A 35 11.298 23.723 -2.903 1.00 14.24 O ATOM 505 CB ILE A 35 11.966 24.335 -5.852 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.485 24.829 -7.221 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.340 23.696 -5.979 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.418 25.828 -7.871 1.00 60.24 C ATOM 0 H ILE A 35 9.556 24.821 -4.801 1.00 23.41 H new ATOM 0 HA ILE A 35 10.930 22.449 -5.890 1.00 54.34 H new ATOM 0 HB ILE A 35 12.037 25.191 -5.181 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.365 23.973 -7.885 1.00 72.42 H new ATOM 0 HG13 ILE A 35 10.501 25.285 -7.108 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.038 24.416 -6.406 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.692 23.390 -4.994 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.277 22.823 -6.629 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.011 26.131 -8.836 1.00 60.24 H new ATOM 0 HD12 ILE A 35 12.519 26.703 -7.229 1.00 60.24 H new ATOM 0 HD13 ILE A 35 13.396 25.370 -8.018 1.00 60.24 H new ATOM 520 N PRO A 36 11.884 21.682 -3.672 1.00 20.01 N ATOM 521 CA PRO A 36 12.373 21.167 -2.381 1.00 12.02 C ATOM 522 C PRO A 36 13.723 21.784 -1.990 1.00 43.41 C ATOM 523 O PRO A 36 14.013 22.923 -2.352 1.00 52.44 O ATOM 524 CB PRO A 36 12.508 19.663 -2.652 1.00 34.45 C ATOM 525 CG PRO A 36 12.779 19.571 -4.111 1.00 42.11 C ATOM 526 CD PRO A 36 11.982 20.671 -4.742 1.00 44.21 C ATOM 0 HA PRO A 36 11.710 21.406 -1.549 1.00 12.02 H new ATOM 0 HB2 PRO A 36 13.319 19.226 -2.069 1.00 34.45 H new ATOM 0 HB3 PRO A 36 11.597 19.128 -2.383 1.00 34.45 H new ATOM 0 HG2 PRO A 36 13.842 19.689 -4.320 1.00 42.11 H new ATOM 0 HG3 PRO A 36 12.483 18.598 -4.504 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.478 21.070 -5.627 1.00 44.21 H new ATOM 0 HD3 PRO A 36 10.998 20.324 -5.058 1.00 44.21 H new ATOM 534 N ALA A 37 14.525 21.055 -1.219 1.00 32.34 N ATOM 535 CA ALA A 37 15.882 21.485 -0.903 1.00 62.32 C ATOM 536 C ALA A 37 16.878 20.364 -1.198 1.00 3.44 C ATOM 537 O ALA A 37 16.518 19.184 -1.193 1.00 34.45 O ATOM 538 CB ALA A 37 15.983 21.920 0.551 1.00 21.30 C ATOM 0 H ALA A 37 14.258 20.163 -0.802 1.00 32.34 H new ATOM 0 HA ALA A 37 16.127 22.341 -1.532 1.00 62.32 H new ATOM 0 HB1 ALA A 37 17.004 22.237 0.766 1.00 21.30 H new ATOM 0 HB2 ALA A 37 15.300 22.750 0.731 1.00 21.30 H new ATOM 0 HB3 ALA A 37 15.718 21.085 1.200 1.00 21.30 H new ATOM 544 N GLY A 38 18.123 20.736 -1.456 1.00 61.52 N ATOM 545 CA GLY A 38 19.143 19.754 -1.776 1.00 71.31 C ATOM 546 C GLY A 38 19.449 19.728 -3.259 1.00 52.02 C ATOM 547 O GLY A 38 19.836 18.694 -3.806 1.00 65.45 O ATOM 0 H GLY A 38 18.448 21.703 -1.450 1.00 61.52 H new ATOM 0 HA2 GLY A 38 20.053 19.980 -1.220 1.00 71.31 H new ATOM 0 HA3 GLY A 38 18.811 18.767 -1.455 1.00 71.31 H new ATOM 551 N TRP A 39 19.287 20.870 -3.910 1.00 1.04 N ATOM 552 CA TRP A 39 19.420 20.950 -5.356 1.00 71.10 C ATOM 553 C TRP A 39 20.441 21.995 -5.790 1.00 53.52 C ATOM 554 O TRP A 39 20.964 22.759 -4.975 1.00 43.22 O ATOM 555 CB TRP A 39 18.065 21.283 -5.983 1.00 61.05 C ATOM 556 CG TRP A 39 17.358 22.414 -5.299 1.00 75.23 C ATOM 557 CD1 TRP A 39 16.323 22.302 -4.428 1.00 40.04 C ATOM 558 CD2 TRP A 39 17.637 23.821 -5.412 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.934 23.540 -3.992 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.722 24.491 -4.579 1.00 52.15 C ATOM 561 CE3 TRP A 39 18.565 24.579 -6.132 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.712 25.878 -4.445 1.00 4.21 C ATOM 563 CZ3 TRP A 39 18.554 25.954 -5.999 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.632 26.592 -5.161 1.00 62.42 C ATOM 0 H TRP A 39 19.063 21.756 -3.458 1.00 1.04 H new ATOM 0 HA TRP A 39 19.772 19.977 -5.700 1.00 71.10 H new ATOM 0 HB2 TRP A 39 18.211 21.537 -7.033 1.00 61.05 H new ATOM 0 HB3 TRP A 39 17.431 20.397 -5.954 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.871 21.370 -4.123 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.177 23.724 -3.334 1.00 74.21 H new ATOM 0 HE3 TRP A 39 19.280 24.097 -6.782 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.002 26.372 -3.798 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 19.269 26.547 -6.551 1.00 21.35 H new ATOM 0 HH2 TRP A 39 17.648 27.669 -5.079 1.00 62.42 H new ATOM 575 N ARG A 40 20.703 22.011 -7.087 1.00 15.10 N ATOM 576 CA ARG A 40 21.534 23.020 -7.721 1.00 61.03 C ATOM 577 C ARG A 40 20.893 23.453 -9.039 1.00 54.24 C ATOM 578 O ARG A 40 20.766 22.648 -9.961 1.00 13.25 O ATOM 579 CB ARG A 40 22.939 22.477 -8.004 1.00 5.24 C ATOM 580 CG ARG A 40 24.023 22.995 -7.069 1.00 52.34 C ATOM 581 CD ARG A 40 23.927 22.380 -5.683 1.00 31.33 C ATOM 582 NE ARG A 40 25.045 22.789 -4.836 1.00 23.32 N ATOM 583 CZ ARG A 40 25.556 22.040 -3.859 1.00 30.25 C ATOM 584 NH1 ARG A 40 25.005 20.870 -3.556 1.00 71.53 N ATOM 585 NH2 ARG A 40 26.617 22.463 -3.183 1.00 14.54 N ATOM 0 H ARG A 40 20.339 21.314 -7.737 1.00 15.10 H new ATOM 0 HA ARG A 40 21.617 23.870 -7.043 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.913 21.389 -7.940 1.00 5.24 H new ATOM 0 HB3 ARG A 40 23.211 22.729 -9.029 1.00 5.24 H new ATOM 0 HG2 ARG A 40 25.002 22.777 -7.495 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.945 24.079 -6.990 1.00 52.34 H new ATOM 0 HD2 ARG A 40 22.988 22.678 -5.216 1.00 31.33 H new ATOM 0 HD3 ARG A 40 23.911 21.293 -5.766 1.00 31.33 H new ATOM 0 HE ARG A 40 25.461 23.705 -5.003 1.00 23.32 H new ATOM 0 HH11 ARG A 40 24.188 20.542 -4.072 1.00 71.53 H new ATOM 0 HH12 ARG A 40 25.399 20.299 -2.808 1.00 71.53 H new ATOM 0 HH21 ARG A 40 27.042 23.362 -3.411 1.00 14.54 H new ATOM 0 HH22 ARG A 40 27.007 21.889 -2.435 1.00 14.54 H new ATOM 599 N VAL A 41 20.467 24.705 -9.120 1.00 40.24 N ATOM 600 CA VAL A 41 19.930 25.237 -10.366 1.00 71.24 C ATOM 601 C VAL A 41 21.076 25.695 -11.258 1.00 31.12 C ATOM 602 O VAL A 41 21.820 26.607 -10.902 1.00 65.41 O ATOM 603 CB VAL A 41 18.950 26.413 -10.135 1.00 61.45 C ATOM 604 CG1 VAL A 41 18.516 27.025 -11.459 1.00 25.00 C ATOM 605 CG2 VAL A 41 17.733 25.960 -9.341 1.00 14.32 C ATOM 0 H VAL A 41 20.482 25.368 -8.345 1.00 40.24 H new ATOM 0 HA VAL A 41 19.368 24.437 -10.848 1.00 71.24 H new ATOM 0 HB VAL A 41 19.475 27.174 -9.557 1.00 61.45 H new ATOM 0 HG11 VAL A 41 17.828 27.849 -11.271 1.00 25.00 H new ATOM 0 HG12 VAL A 41 19.391 27.397 -11.992 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.018 26.267 -12.064 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.060 26.805 -9.192 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.213 25.174 -9.889 1.00 14.32 H new ATOM 0 HG23 VAL A 41 18.053 25.576 -8.372 1.00 14.32 H new ATOM 615 N VAL A 42 21.222 25.047 -12.402 1.00 40.32 N ATOM 616 CA VAL A 42 22.309 25.355 -13.321 1.00 63.24 C ATOM 617 C VAL A 42 21.967 26.578 -14.163 1.00 50.15 C ATOM 618 O VAL A 42 22.810 27.443 -14.396 1.00 15.22 O ATOM 619 CB VAL A 42 22.606 24.158 -14.247 1.00 42.14 C ATOM 620 CG1 VAL A 42 23.791 24.444 -15.152 1.00 23.52 C ATOM 621 CG2 VAL A 42 22.847 22.900 -13.431 1.00 52.31 C ATOM 0 H VAL A 42 20.601 24.302 -12.718 1.00 40.32 H new ATOM 0 HA VAL A 42 23.197 25.566 -12.725 1.00 63.24 H new ATOM 0 HB VAL A 42 21.733 23.999 -14.880 1.00 42.14 H new ATOM 0 HG11 VAL A 42 23.976 23.582 -15.793 1.00 23.52 H new ATOM 0 HG12 VAL A 42 23.575 25.316 -15.770 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.674 24.640 -14.544 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.055 22.066 -14.101 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.698 23.054 -12.768 1.00 52.31 H new ATOM 0 HG23 VAL A 42 21.961 22.676 -12.837 1.00 52.31 H new ATOM 631 N HIS A 43 20.717 26.648 -14.603 1.00 32.14 N ATOM 632 CA HIS A 43 20.244 27.749 -15.437 1.00 42.41 C ATOM 633 C HIS A 43 18.746 27.926 -15.257 1.00 1.25 C ATOM 634 O HIS A 43 18.055 27.011 -14.788 1.00 24.14 O ATOM 635 CB HIS A 43 20.560 27.516 -16.927 1.00 4.00 C ATOM 636 CG HIS A 43 21.982 27.790 -17.313 1.00 10.14 C ATOM 637 ND1 HIS A 43 22.782 26.866 -17.947 1.00 72.12 N ATOM 638 CD2 HIS A 43 22.735 28.906 -17.176 1.00 61.44 C ATOM 639 CE1 HIS A 43 23.966 27.402 -18.182 1.00 25.41 C ATOM 640 NE2 HIS A 43 23.966 28.642 -17.725 1.00 3.32 N ATOM 0 H HIS A 43 20.005 25.948 -14.394 1.00 32.14 H new ATOM 0 HA HIS A 43 20.767 28.651 -15.120 1.00 42.41 H new ATOM 0 HB2 HIS A 43 20.322 26.482 -17.178 1.00 4.00 H new ATOM 0 HB3 HIS A 43 19.906 28.149 -17.527 1.00 4.00 H new ATOM 0 HD2 HIS A 43 22.425 29.834 -16.719 1.00 61.44 H new ATOM 0 HE1 HIS A 43 24.796 26.909 -18.667 1.00 25.41 H new ATOM 0 HE2 HIS A 43 24.749 29.294 -17.772 1.00 3.32 H new ATOM 649 N GLY A 44 18.252 29.098 -15.629 1.00 64.42 N ATOM 650 CA GLY A 44 16.837 29.371 -15.518 1.00 40.31 C ATOM 651 C GLY A 44 16.035 28.726 -16.629 1.00 11.43 C ATOM 652 O GLY A 44 16.324 27.606 -17.045 1.00 14.32 O ATOM 0 H GLY A 44 18.808 29.865 -16.006 1.00 64.42 H new ATOM 0 HA2 GLY A 44 16.475 29.010 -14.555 1.00 40.31 H new ATOM 0 HA3 GLY A 44 16.675 30.449 -15.536 1.00 40.31 H new ATOM 656 N GLU A 45 15.037 29.439 -17.119 1.00 41.53 N ATOM 657 CA GLU A 45 14.170 28.907 -18.155 1.00 24.13 C ATOM 658 C GLU A 45 14.766 29.148 -19.526 1.00 75.21 C ATOM 659 O GLU A 45 14.681 30.234 -20.099 1.00 73.32 O ATOM 660 CB GLU A 45 12.757 29.489 -18.058 1.00 41.13 C ATOM 661 CG GLU A 45 12.674 30.706 -17.167 1.00 22.15 C ATOM 662 CD GLU A 45 13.331 31.942 -17.739 1.00 40.03 C ATOM 663 OE1 GLU A 45 12.653 32.710 -18.453 1.00 54.25 O ATOM 664 OE2 GLU A 45 14.527 32.164 -17.453 1.00 61.15 O ATOM 0 H GLU A 45 14.807 30.386 -16.817 1.00 41.53 H new ATOM 0 HA GLU A 45 14.089 27.831 -18.002 1.00 24.13 H new ATOM 0 HB2 GLU A 45 12.411 29.754 -19.057 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.081 28.723 -17.679 1.00 41.13 H new ATOM 0 HG2 GLU A 45 11.625 30.925 -16.968 1.00 22.15 H new ATOM 0 HG3 GLU A 45 13.138 30.473 -16.209 1.00 22.15 H new ATOM 671 N ALA A 46 15.403 28.116 -20.008 1.00 42.34 N ATOM 672 CA ALA A 46 15.988 28.092 -21.340 1.00 4.43 C ATOM 673 C ALA A 46 15.388 26.938 -22.122 1.00 3.13 C ATOM 674 O ALA A 46 14.739 26.079 -21.531 1.00 72.05 O ATOM 675 CB ALA A 46 17.504 27.965 -21.265 1.00 74.23 C ATOM 0 H ALA A 46 15.538 27.250 -19.486 1.00 42.34 H new ATOM 0 HA ALA A 46 15.764 29.029 -21.849 1.00 4.43 H new ATOM 0 HB1 ALA A 46 17.918 27.949 -22.273 1.00 74.23 H new ATOM 0 HB2 ALA A 46 17.914 28.814 -20.718 1.00 74.23 H new ATOM 0 HB3 ALA A 46 17.767 27.041 -20.750 1.00 74.23 H new ATOM 681 N SER A 47 15.585 26.927 -23.435 1.00 52.43 N ATOM 682 CA SER A 47 15.018 25.892 -24.295 1.00 21.43 C ATOM 683 C SER A 47 15.267 24.495 -23.722 1.00 15.04 C ATOM 684 O SER A 47 16.399 24.136 -23.388 1.00 74.34 O ATOM 685 CB SER A 47 15.604 26.015 -25.701 1.00 75.44 C ATOM 686 OG SER A 47 17.000 26.264 -25.654 1.00 33.40 O ATOM 0 H SER A 47 16.136 27.627 -23.931 1.00 52.43 H new ATOM 0 HA SER A 47 13.939 26.035 -24.345 1.00 21.43 H new ATOM 0 HB2 SER A 47 15.414 25.098 -26.259 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.105 26.823 -26.236 1.00 75.44 H new ATOM 0 HG SER A 47 17.350 26.337 -26.566 1.00 33.40 H new ATOM 692 N ARG A 48 14.198 23.716 -23.608 1.00 24.40 N ATOM 693 CA ARG A 48 14.244 22.425 -22.930 1.00 63.42 C ATOM 694 C ARG A 48 15.205 21.470 -23.629 1.00 12.32 C ATOM 695 O ARG A 48 15.902 20.699 -22.974 1.00 12.12 O ATOM 696 CB ARG A 48 12.846 21.817 -22.873 1.00 31.24 C ATOM 697 CG ARG A 48 12.685 20.744 -21.805 1.00 63.13 C ATOM 698 CD ARG A 48 12.517 19.354 -22.407 1.00 15.30 C ATOM 699 NE ARG A 48 11.428 19.289 -23.388 1.00 30.40 N ATOM 700 CZ ARG A 48 10.140 19.535 -23.118 1.00 64.14 C ATOM 701 NH1 ARG A 48 9.753 19.897 -21.898 1.00 2.12 N ATOM 702 NH2 ARG A 48 9.236 19.409 -24.075 1.00 42.11 N ATOM 0 H ARG A 48 13.280 23.959 -23.980 1.00 24.40 H new ATOM 0 HA ARG A 48 14.608 22.585 -21.915 1.00 63.42 H new ATOM 0 HB2 ARG A 48 12.122 22.611 -22.689 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.607 21.387 -23.846 1.00 31.24 H new ATOM 0 HG2 ARG A 48 13.556 20.752 -21.150 1.00 63.13 H new ATOM 0 HG3 ARG A 48 11.819 20.977 -21.186 1.00 63.13 H new ATOM 0 HD2 ARG A 48 13.450 19.055 -22.885 1.00 15.30 H new ATOM 0 HD3 ARG A 48 12.324 18.638 -21.608 1.00 15.30 H new ATOM 0 HE ARG A 48 11.670 19.038 -24.346 1.00 30.40 H new ATOM 0 HH11 ARG A 48 10.442 19.991 -21.151 1.00 2.12 H new ATOM 0 HH12 ARG A 48 8.768 20.081 -21.709 1.00 2.12 H new ATOM 0 HH21 ARG A 48 9.522 19.126 -25.012 1.00 42.11 H new ATOM 0 HH22 ARG A 48 8.253 19.595 -23.876 1.00 42.11 H new ATOM 716 N ALA A 49 15.240 21.535 -24.953 1.00 71.21 N ATOM 717 CA ALA A 49 16.131 20.695 -25.744 1.00 23.33 C ATOM 718 C ALA A 49 17.590 20.961 -25.389 1.00 12.42 C ATOM 719 O ALA A 49 18.347 20.033 -25.104 1.00 4.23 O ATOM 720 CB ALA A 49 15.896 20.935 -27.227 1.00 24.31 C ATOM 0 H ALA A 49 14.658 22.165 -25.505 1.00 71.21 H new ATOM 0 HA ALA A 49 15.912 19.652 -25.515 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.567 20.303 -27.809 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.863 20.693 -27.475 1.00 24.31 H new ATOM 0 HB3 ALA A 49 16.090 21.982 -27.461 1.00 24.31 H new ATOM 726 N ALA A 50 17.967 22.233 -25.379 1.00 1.42 N ATOM 727 CA ALA A 50 19.335 22.623 -25.060 1.00 72.11 C ATOM 728 C ALA A 50 19.688 22.241 -23.629 1.00 72.52 C ATOM 729 O ALA A 50 20.795 21.769 -23.351 1.00 11.34 O ATOM 730 CB ALA A 50 19.522 24.118 -25.265 1.00 20.13 C ATOM 0 H ALA A 50 17.344 23.013 -25.588 1.00 1.42 H new ATOM 0 HA ALA A 50 20.005 22.089 -25.733 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.549 24.393 -25.023 1.00 20.13 H new ATOM 0 HB2 ALA A 50 19.314 24.371 -26.305 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.837 24.663 -24.615 1.00 20.13 H new ATOM 736 N CYS A 51 18.740 22.450 -22.725 1.00 34.11 N ATOM 737 CA CYS A 51 18.926 22.108 -21.326 1.00 53.12 C ATOM 738 C CYS A 51 19.094 20.601 -21.151 1.00 24.13 C ATOM 739 O CYS A 51 20.000 20.146 -20.451 1.00 22.31 O ATOM 740 CB CYS A 51 17.740 22.605 -20.503 1.00 2.53 C ATOM 741 SG CYS A 51 17.509 24.395 -20.576 1.00 11.35 S ATOM 0 H CYS A 51 17.830 22.857 -22.940 1.00 34.11 H new ATOM 0 HA CYS A 51 19.835 22.595 -20.972 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.833 22.115 -20.856 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.879 22.307 -19.464 1.00 2.53 H new ATOM 0 HG CYS A 51 17.007 24.721 -21.730 1.00 11.35 H new ATOM 747 N LEU A 52 18.226 19.837 -21.806 1.00 14.24 N ATOM 748 CA LEU A 52 18.274 18.383 -21.731 1.00 14.11 C ATOM 749 C LEU A 52 19.594 17.876 -22.293 1.00 14.41 C ATOM 750 O LEU A 52 20.258 17.038 -21.686 1.00 13.15 O ATOM 751 CB LEU A 52 17.107 17.764 -22.505 1.00 54.05 C ATOM 752 CG LEU A 52 16.368 16.646 -21.769 1.00 21.41 C ATOM 753 CD1 LEU A 52 15.399 17.222 -20.752 1.00 71.20 C ATOM 754 CD2 LEU A 52 15.647 15.743 -22.754 1.00 63.03 C ATOM 0 H LEU A 52 17.479 20.203 -22.396 1.00 14.24 H new ATOM 0 HA LEU A 52 18.192 18.089 -20.685 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.394 18.551 -22.750 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.484 17.371 -23.449 1.00 54.05 H new ATOM 0 HG LEU A 52 17.102 16.045 -21.233 1.00 21.41 H new ATOM 0 HD11 LEU A 52 14.884 16.410 -20.240 1.00 71.20 H new ATOM 0 HD12 LEU A 52 15.948 17.820 -20.024 1.00 71.20 H new ATOM 0 HD13 LEU A 52 14.669 17.851 -21.261 1.00 71.20 H new ATOM 0 HD21 LEU A 52 15.127 14.954 -22.211 1.00 63.03 H new ATOM 0 HD22 LEU A 52 14.925 16.328 -23.323 1.00 63.03 H new ATOM 0 HD23 LEU A 52 16.371 15.298 -23.436 1.00 63.03 H new ATOM 766 N ASP A 53 19.973 18.407 -23.448 1.00 61.53 N ATOM 767 CA ASP A 53 21.232 18.043 -24.089 1.00 54.43 C ATOM 768 C ASP A 53 22.400 18.277 -23.140 1.00 63.52 C ATOM 769 O ASP A 53 23.244 17.398 -22.944 1.00 62.44 O ATOM 770 CB ASP A 53 21.430 18.863 -25.369 1.00 40.30 C ATOM 771 CG ASP A 53 22.745 18.569 -26.061 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.811 17.582 -26.819 1.00 63.05 O ATOM 773 OD2 ASP A 53 23.719 19.327 -25.861 1.00 1.13 O ATOM 0 H ASP A 53 19.424 19.095 -23.963 1.00 61.53 H new ATOM 0 HA ASP A 53 21.195 16.984 -24.346 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.610 18.657 -26.057 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.383 19.924 -25.125 1.00 40.30 H new ATOM 778 N TYR A 54 22.424 19.459 -22.533 1.00 62.01 N ATOM 779 CA TYR A 54 23.504 19.837 -21.637 1.00 33.33 C ATOM 780 C TYR A 54 23.592 18.891 -20.439 1.00 54.33 C ATOM 781 O TYR A 54 24.658 18.357 -20.150 1.00 52.04 O ATOM 782 CB TYR A 54 23.322 21.282 -21.163 1.00 21.41 C ATOM 783 CG TYR A 54 24.472 21.791 -20.322 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.705 22.070 -20.897 1.00 31.52 C ATOM 785 CD2 TYR A 54 24.326 21.987 -18.954 1.00 62.33 C ATOM 786 CE1 TYR A 54 26.762 22.521 -20.132 1.00 53.11 C ATOM 787 CE2 TYR A 54 25.378 22.445 -18.184 1.00 32.53 C ATOM 788 CZ TYR A 54 26.592 22.708 -18.778 1.00 2.30 C ATOM 789 OH TYR A 54 27.646 23.141 -18.012 1.00 25.04 O ATOM 0 H TYR A 54 21.704 20.172 -22.648 1.00 62.01 H new ATOM 0 HA TYR A 54 24.440 19.762 -22.191 1.00 33.33 H new ATOM 0 HB2 TYR A 54 23.204 21.929 -22.032 1.00 21.41 H new ATOM 0 HB3 TYR A 54 22.400 21.353 -20.585 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.839 21.932 -21.960 1.00 31.52 H new ATOM 0 HD2 TYR A 54 23.376 21.778 -18.485 1.00 62.33 H new ATOM 0 HE1 TYR A 54 27.717 22.726 -20.593 1.00 53.11 H new ATOM 0 HE2 TYR A 54 25.249 22.596 -17.122 1.00 32.53 H new ATOM 0 HH TYR A 54 27.360 23.223 -17.078 1.00 25.04 H new ATOM 799 N VAL A 55 22.468 18.666 -19.763 1.00 13.21 N ATOM 800 CA VAL A 55 22.463 17.856 -18.543 1.00 73.54 C ATOM 801 C VAL A 55 22.815 16.398 -18.834 1.00 63.52 C ATOM 802 O VAL A 55 23.493 15.746 -18.039 1.00 1.14 O ATOM 803 CB VAL A 55 21.109 17.923 -17.795 1.00 74.32 C ATOM 804 CG1 VAL A 55 20.796 19.351 -17.392 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.974 17.346 -18.631 1.00 3.21 C ATOM 0 H VAL A 55 21.554 19.029 -20.035 1.00 13.21 H new ATOM 0 HA VAL A 55 23.229 18.284 -17.897 1.00 73.54 H new ATOM 0 HB VAL A 55 21.199 17.313 -16.896 1.00 74.32 H new ATOM 0 HG11 VAL A 55 19.841 19.380 -16.867 1.00 11.35 H new ATOM 0 HG12 VAL A 55 21.582 19.724 -16.736 1.00 11.35 H new ATOM 0 HG13 VAL A 55 20.740 19.976 -18.283 1.00 11.35 H new ATOM 0 HG21 VAL A 55 19.041 17.411 -18.072 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.881 17.911 -19.558 1.00 3.21 H new ATOM 0 HG23 VAL A 55 20.187 16.302 -18.862 1.00 3.21 H new ATOM 815 N GLU A 56 22.365 15.897 -19.978 1.00 10.40 N ATOM 816 CA GLU A 56 22.653 14.527 -20.387 1.00 61.52 C ATOM 817 C GLU A 56 24.130 14.365 -20.734 1.00 34.54 C ATOM 818 O GLU A 56 24.762 13.370 -20.378 1.00 73.34 O ATOM 819 CB GLU A 56 21.784 14.151 -21.588 1.00 74.35 C ATOM 820 CG GLU A 56 20.308 14.003 -21.253 1.00 71.41 C ATOM 821 CD GLU A 56 19.941 12.582 -20.886 1.00 3.14 C ATOM 822 OE1 GLU A 56 20.155 11.674 -21.721 1.00 12.33 O ATOM 823 OE2 GLU A 56 19.440 12.354 -19.769 1.00 13.14 O ATOM 0 H GLU A 56 21.796 16.422 -20.642 1.00 10.40 H new ATOM 0 HA GLU A 56 22.423 13.860 -19.556 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.898 14.912 -22.360 1.00 74.35 H new ATOM 0 HB3 GLU A 56 22.148 13.214 -22.009 1.00 74.35 H new ATOM 0 HG2 GLU A 56 20.058 14.666 -20.425 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.710 14.321 -22.107 1.00 71.41 H new ATOM 830 N LYS A 57 24.683 15.358 -21.413 1.00 70.11 N ATOM 831 CA LYS A 57 26.083 15.322 -21.808 1.00 60.22 C ATOM 832 C LYS A 57 27.002 15.769 -20.676 1.00 10.13 C ATOM 833 O LYS A 57 28.208 15.546 -20.733 1.00 34.22 O ATOM 834 CB LYS A 57 26.294 16.153 -23.071 1.00 64.25 C ATOM 835 CG LYS A 57 25.877 15.401 -24.327 1.00 75.40 C ATOM 836 CD LYS A 57 25.381 16.327 -25.419 1.00 11.15 C ATOM 837 CE LYS A 57 26.432 17.336 -25.838 1.00 5.52 C ATOM 838 NZ LYS A 57 25.944 18.183 -26.955 1.00 33.13 N ATOM 0 H LYS A 57 24.184 16.199 -21.702 1.00 70.11 H new ATOM 0 HA LYS A 57 26.348 14.289 -22.031 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.722 17.078 -22.996 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.344 16.433 -23.149 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.724 14.825 -24.700 1.00 75.40 H new ATOM 0 HG3 LYS A 57 25.092 14.687 -24.076 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.082 15.737 -26.285 1.00 11.15 H new ATOM 0 HD3 LYS A 57 24.493 16.854 -25.070 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.695 17.966 -24.988 1.00 5.52 H new ATOM 0 HE3 LYS A 57 27.340 16.815 -26.142 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 26.751 18.655 -27.411 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 25.452 17.588 -27.652 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 25.287 18.900 -26.586 1.00 33.13 H new