USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 403 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 27 HIS : no HE2:sc= 0.593 K(o=1.1,f=-3.7!) USER MOD Set 1.2: A 28 CYS SG : rot 67:sc= 0.526 USER MOD Single : A 12 THR OG1 : rot 39:sc= 0.158 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0876 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.22 K(o=-1.2,f=-2) USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0187) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= 0.923 (180deg=-0.411) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0455) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0226 K(o=-0.023,f=-1.6!) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.498 F(o=-1,f=-0.5) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc=-0.00496 X(o=-0.005,f=0) USER MOD ----------------------------------------------------------------- ATOM 179 N THR A 12 -7.086 8.586 -3.606 1.00 0.00 N ATOM 180 CA THR A 12 -7.703 7.268 -3.710 1.00 0.00 C ATOM 181 C THR A 12 -9.084 7.280 -3.044 1.00 0.00 C ATOM 182 O THR A 12 -9.341 8.075 -2.136 1.00 0.00 O ATOM 183 CB THR A 12 -6.742 6.249 -3.073 1.00 0.00 C ATOM 184 OG1 THR A 12 -5.506 6.287 -3.757 1.00 0.00 O ATOM 185 CG2 THR A 12 -7.259 4.818 -3.117 1.00 0.00 C ATOM 0 HA THR A 12 -7.869 6.986 -4.750 1.00 0.00 H new ATOM 0 HB THR A 12 -6.641 6.533 -2.025 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.290 7.214 -3.991 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.531 4.154 -2.651 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.204 4.756 -2.578 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.412 4.518 -4.154 1.00 0.00 H new ATOM 193 N ALA A 13 -9.968 6.373 -3.477 1.00 0.00 N ATOM 194 CA ALA A 13 -11.365 6.275 -3.076 1.00 0.00 C ATOM 195 C ALA A 13 -11.568 5.453 -1.787 1.00 0.00 C ATOM 196 O ALA A 13 -12.590 4.769 -1.660 1.00 0.00 O ATOM 197 CB ALA A 13 -12.156 5.690 -4.258 1.00 0.00 C ATOM 0 H ALA A 13 -9.708 5.653 -4.151 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.734 7.271 -2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -13.208 5.605 -3.985 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -12.057 6.346 -5.123 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -11.764 4.703 -4.505 1.00 0.00 H new ATOM 203 N PHE A 14 -10.634 5.495 -0.833 1.00 0.00 N ATOM 204 CA PHE A 14 -10.747 4.797 0.452 1.00 0.00 C ATOM 205 C PHE A 14 -10.689 5.796 1.610 1.00 0.00 C ATOM 206 O PHE A 14 -10.554 7.007 1.405 1.00 0.00 O ATOM 207 CB PHE A 14 -9.642 3.739 0.597 1.00 0.00 C ATOM 208 CG PHE A 14 -9.476 2.745 -0.532 1.00 0.00 C ATOM 209 CD1 PHE A 14 -10.586 2.092 -1.100 1.00 0.00 C ATOM 210 CD2 PHE A 14 -8.180 2.422 -0.968 1.00 0.00 C ATOM 211 CE1 PHE A 14 -10.392 1.113 -2.089 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.991 1.460 -1.969 1.00 0.00 C ATOM 213 CZ PHE A 14 -9.092 0.791 -2.519 1.00 0.00 C ATOM 0 H PHE A 14 -9.766 6.022 -0.932 1.00 0.00 H new ATOM 0 HA PHE A 14 -11.711 4.288 0.481 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.693 4.259 0.730 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.830 3.179 1.513 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.585 2.343 -0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.326 2.917 -0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.243 0.607 -2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.994 1.234 -2.317 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.943 0.030 -3.271 1.00 0.00 H new ATOM 223 N THR A 15 -10.766 5.281 2.834 1.00 0.00 N ATOM 224 CA THR A 15 -10.798 6.039 4.075 1.00 0.00 C ATOM 225 C THR A 15 -9.686 5.519 4.992 1.00 0.00 C ATOM 226 O THR A 15 -9.101 4.477 4.705 1.00 0.00 O ATOM 227 CB THR A 15 -12.192 5.931 4.720 1.00 0.00 C ATOM 228 OG1 THR A 15 -12.350 4.707 5.405 1.00 0.00 O ATOM 229 CG2 THR A 15 -13.353 6.054 3.722 1.00 0.00 C ATOM 0 H THR A 15 -10.810 4.274 2.992 1.00 0.00 H new ATOM 0 HA THR A 15 -10.619 7.098 3.888 1.00 0.00 H new ATOM 0 HB THR A 15 -12.236 6.776 5.407 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.244 4.669 5.805 1.00 0.00 H new ATOM 0 HG21 THR A 15 -14.301 5.968 4.254 1.00 0.00 H new ATOM 0 HG22 THR A 15 -13.303 7.022 3.224 1.00 0.00 H new ATOM 0 HG23 THR A 15 -13.280 5.260 2.979 1.00 0.00 H new ATOM 237 N SER A 16 -9.402 6.204 6.100 1.00 0.00 N ATOM 238 CA SER A 16 -8.335 5.801 7.005 1.00 0.00 C ATOM 239 C SER A 16 -8.688 4.501 7.730 1.00 0.00 C ATOM 240 O SER A 16 -7.799 3.691 7.978 1.00 0.00 O ATOM 241 CB SER A 16 -8.063 6.955 7.970 1.00 0.00 C ATOM 242 OG SER A 16 -6.804 6.869 8.613 1.00 0.00 O ATOM 0 H SER A 16 -9.901 7.045 6.390 1.00 0.00 H new ATOM 0 HA SER A 16 -7.424 5.590 6.444 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.119 7.896 7.423 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.848 6.978 8.726 1.00 0.00 H new ATOM 0 HG SER A 16 -6.691 7.635 9.214 1.00 0.00 H new ATOM 248 N GLU A 17 -9.965 4.277 8.056 1.00 0.00 N ATOM 249 CA GLU A 17 -10.427 3.028 8.644 1.00 0.00 C ATOM 250 C GLU A 17 -10.232 1.902 7.622 1.00 0.00 C ATOM 251 O GLU A 17 -9.625 0.880 7.922 1.00 0.00 O ATOM 252 CB GLU A 17 -11.889 3.208 9.090 1.00 0.00 C ATOM 253 CG GLU A 17 -11.977 3.997 10.413 1.00 0.00 C ATOM 254 CD GLU A 17 -13.394 4.416 10.857 1.00 0.00 C ATOM 255 OE1 GLU A 17 -14.418 3.928 10.315 1.00 0.00 O ATOM 256 OE2 GLU A 17 -13.501 5.303 11.725 1.00 0.00 O ATOM 0 H GLU A 17 -10.706 4.964 7.916 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.854 2.755 9.530 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.447 3.732 8.314 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.357 2.231 9.214 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -11.534 3.392 11.204 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.367 4.895 10.319 1.00 0.00 H new ATOM 263 N GLN A 18 -10.641 2.124 6.373 1.00 0.00 N ATOM 264 CA GLN A 18 -10.502 1.156 5.288 1.00 0.00 C ATOM 265 C GLN A 18 -9.042 0.920 4.856 1.00 0.00 C ATOM 266 O GLN A 18 -8.780 0.017 4.065 1.00 0.00 O ATOM 267 CB GLN A 18 -11.365 1.635 4.114 1.00 0.00 C ATOM 268 CG GLN A 18 -12.861 1.558 4.469 1.00 0.00 C ATOM 269 CD GLN A 18 -13.778 2.101 3.375 1.00 0.00 C ATOM 270 OE1 GLN A 18 -14.798 2.727 3.654 1.00 0.00 O ATOM 271 NE2 GLN A 18 -13.509 1.798 2.115 1.00 0.00 N ATOM 0 H GLN A 18 -11.085 2.995 6.083 1.00 0.00 H new ATOM 0 HA GLN A 18 -10.844 0.185 5.646 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -11.100 2.660 3.856 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.163 1.023 3.235 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -13.125 0.520 4.671 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -13.037 2.116 5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.662 1.278 1.885 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.149 2.084 1.374 1.00 0.00 H new ATOM 280 N LEU A 19 -8.094 1.710 5.361 1.00 0.00 N ATOM 281 CA LEU A 19 -6.663 1.587 5.115 1.00 0.00 C ATOM 282 C LEU A 19 -5.958 0.780 6.213 1.00 0.00 C ATOM 283 O LEU A 19 -4.742 0.608 6.101 1.00 0.00 O ATOM 284 CB LEU A 19 -6.061 3.011 5.001 1.00 0.00 C ATOM 285 CG LEU A 19 -5.782 3.553 3.583 1.00 0.00 C ATOM 286 CD1 LEU A 19 -6.798 3.169 2.503 1.00 0.00 C ATOM 287 CD2 LEU A 19 -5.662 5.081 3.634 1.00 0.00 C ATOM 0 H LEU A 19 -8.317 2.488 5.981 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.509 1.040 4.185 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.739 3.704 5.499 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.124 3.026 5.558 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.851 3.073 3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.499 3.606 1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.836 2.084 2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.783 3.544 2.780 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.465 5.464 2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.593 5.507 4.009 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.843 5.360 4.297 1.00 0.00 H new ATOM 299 N LEU A 20 -6.645 0.332 7.275 1.00 0.00 N ATOM 300 CA LEU A 20 -6.015 -0.201 8.477 1.00 0.00 C ATOM 301 C LEU A 20 -5.371 -1.550 8.199 1.00 0.00 C ATOM 302 O LEU A 20 -4.178 -1.729 8.432 1.00 0.00 O ATOM 303 CB LEU A 20 -7.065 -0.326 9.595 1.00 0.00 C ATOM 304 CG LEU A 20 -7.291 0.988 10.365 1.00 0.00 C ATOM 305 CD1 LEU A 20 -8.579 0.925 11.193 1.00 0.00 C ATOM 306 CD2 LEU A 20 -6.119 1.294 11.309 1.00 0.00 C ATOM 0 H LEU A 20 -7.664 0.333 7.317 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.230 0.484 8.796 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.010 -0.653 9.162 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.751 -1.100 10.295 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.370 1.779 9.620 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.715 1.866 11.727 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.429 0.757 10.532 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.511 0.107 11.910 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.311 2.228 11.837 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.013 0.485 12.031 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.200 1.387 10.730 1.00 0.00 H new ATOM 318 N GLU A 21 -6.161 -2.509 7.721 1.00 0.00 N ATOM 319 CA GLU A 21 -5.715 -3.865 7.386 1.00 0.00 C ATOM 320 C GLU A 21 -4.698 -3.799 6.250 1.00 0.00 C ATOM 321 O GLU A 21 -3.686 -4.492 6.230 1.00 0.00 O ATOM 322 CB GLU A 21 -6.938 -4.660 6.917 1.00 0.00 C ATOM 323 CG GLU A 21 -7.957 -4.922 8.033 1.00 0.00 C ATOM 324 CD GLU A 21 -7.752 -6.315 8.622 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.680 -6.558 9.217 1.00 0.00 O ATOM 326 OE2 GLU A 21 -8.635 -7.176 8.424 1.00 0.00 O ATOM 0 H GLU A 21 -7.156 -2.363 7.550 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.255 -4.339 8.253 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.427 -4.117 6.108 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.607 -5.614 6.506 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.851 -4.170 8.815 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.969 -4.832 7.639 1.00 0.00 H new ATOM 333 N LEU A 22 -4.992 -2.908 5.308 1.00 0.00 N ATOM 334 CA LEU A 22 -4.304 -2.707 4.054 1.00 0.00 C ATOM 335 C LEU A 22 -2.865 -2.232 4.292 1.00 0.00 C ATOM 336 O LEU A 22 -1.983 -2.581 3.514 1.00 0.00 O ATOM 337 CB LEU A 22 -5.161 -1.672 3.292 1.00 0.00 C ATOM 338 CG LEU A 22 -5.092 -1.710 1.759 1.00 0.00 C ATOM 339 CD1 LEU A 22 -5.856 -2.902 1.170 1.00 0.00 C ATOM 340 CD2 LEU A 22 -5.776 -0.440 1.242 1.00 0.00 C ATOM 0 H LEU A 22 -5.776 -2.265 5.417 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.202 -3.625 3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.201 -1.808 3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.863 -0.676 3.621 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.045 -1.791 1.466 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.777 -2.884 0.083 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.430 -3.831 1.549 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.905 -2.840 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.748 -0.429 0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.813 -0.422 1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.255 0.436 1.627 1.00 0.00 H new ATOM 352 N GLU A 23 -2.623 -1.447 5.351 1.00 0.00 N ATOM 353 CA GLU A 23 -1.274 -1.119 5.820 1.00 0.00 C ATOM 354 C GLU A 23 -0.691 -2.192 6.735 1.00 0.00 C ATOM 355 O GLU A 23 0.529 -2.386 6.726 1.00 0.00 O ATOM 356 CB GLU A 23 -1.236 0.198 6.606 1.00 0.00 C ATOM 357 CG GLU A 23 -1.116 1.402 5.674 1.00 0.00 C ATOM 358 CD GLU A 23 -0.511 2.661 6.290 1.00 0.00 C ATOM 359 OE1 GLU A 23 0.152 2.606 7.354 1.00 0.00 O ATOM 360 OE2 GLU A 23 -0.651 3.723 5.644 1.00 0.00 O ATOM 0 H GLU A 23 -3.363 -1.020 5.908 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.682 -1.040 4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.141 0.291 7.207 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.393 0.186 7.297 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.510 1.114 4.815 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.109 1.646 5.297 1.00 0.00 H new ATOM 367 N LYS A 24 -1.508 -2.845 7.565 1.00 0.00 N ATOM 368 CA LYS A 24 -0.964 -3.728 8.584 1.00 0.00 C ATOM 369 C LYS A 24 -0.370 -4.959 7.927 1.00 0.00 C ATOM 370 O LYS A 24 0.779 -5.295 8.208 1.00 0.00 O ATOM 371 CB LYS A 24 -2.014 -4.070 9.642 1.00 0.00 C ATOM 372 CG LYS A 24 -1.406 -4.901 10.792 1.00 0.00 C ATOM 373 CD LYS A 24 -1.644 -4.294 12.184 1.00 0.00 C ATOM 374 CE LYS A 24 -0.597 -4.789 13.193 1.00 0.00 C ATOM 375 NZ LYS A 24 -0.625 -6.255 13.370 1.00 0.00 N ATOM 0 H LYS A 24 -2.526 -2.778 7.549 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.162 -3.215 9.114 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.442 -3.151 10.042 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.830 -4.627 9.181 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.829 -5.905 10.766 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.333 -5.002 10.628 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.606 -3.207 12.121 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.642 -4.558 12.533 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.395 -4.486 12.859 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.770 -4.307 14.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.041 -6.527 14.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.585 -6.555 13.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.350 -6.717 12.480 1.00 0.00 H new ATOM 389 N GLU A 25 -1.087 -5.568 6.986 1.00 0.00 N ATOM 390 CA GLU A 25 -0.552 -6.653 6.184 1.00 0.00 C ATOM 391 C GLU A 25 0.600 -6.183 5.296 1.00 0.00 C ATOM 392 O GLU A 25 1.382 -7.015 4.835 1.00 0.00 O ATOM 393 CB GLU A 25 -1.666 -7.282 5.330 1.00 0.00 C ATOM 394 CG GLU A 25 -2.674 -8.108 6.146 1.00 0.00 C ATOM 395 CD GLU A 25 -2.073 -9.271 6.953 1.00 0.00 C ATOM 396 OE1 GLU A 25 -0.876 -9.611 6.823 1.00 0.00 O ATOM 397 OE2 GLU A 25 -2.806 -9.828 7.808 1.00 0.00 O ATOM 0 H GLU A 25 -2.051 -5.321 6.762 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.156 -7.407 6.865 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.199 -6.491 4.803 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.214 -7.921 4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.193 -7.440 6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.424 -8.510 5.465 1.00 0.00 H new ATOM 404 N PHE A 26 0.762 -4.876 5.077 1.00 0.00 N ATOM 405 CA PHE A 26 1.924 -4.317 4.401 1.00 0.00 C ATOM 406 C PHE A 26 3.202 -4.378 5.257 1.00 0.00 C ATOM 407 O PHE A 26 4.270 -4.022 4.760 1.00 0.00 O ATOM 408 CB PHE A 26 1.607 -2.904 3.881 1.00 0.00 C ATOM 409 CG PHE A 26 1.737 -2.779 2.377 1.00 0.00 C ATOM 410 CD1 PHE A 26 1.006 -3.643 1.541 1.00 0.00 C ATOM 411 CD2 PHE A 26 2.573 -1.802 1.810 1.00 0.00 C ATOM 412 CE1 PHE A 26 1.166 -3.582 0.148 1.00 0.00 C ATOM 413 CE2 PHE A 26 2.698 -1.709 0.414 1.00 0.00 C ATOM 414 CZ PHE A 26 2.006 -2.609 -0.414 1.00 0.00 C ATOM 0 H PHE A 26 0.082 -4.174 5.368 1.00 0.00 H new ATOM 0 HA PHE A 26 2.144 -4.944 3.537 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.593 -2.635 4.175 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.278 -2.189 4.358 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.319 -4.356 1.973 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.119 -1.123 2.448 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.645 -4.281 -0.489 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.326 -0.946 -0.023 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.121 -2.552 -1.486 1.00 0.00 H new ATOM 424 N HIS A 27 3.134 -4.824 6.517 1.00 0.00 N ATOM 425 CA HIS A 27 4.299 -4.954 7.388 1.00 0.00 C ATOM 426 C HIS A 27 5.068 -6.264 7.148 1.00 0.00 C ATOM 427 O HIS A 27 6.290 -6.298 7.339 1.00 0.00 O ATOM 428 CB HIS A 27 3.825 -4.865 8.843 1.00 0.00 C ATOM 429 CG HIS A 27 4.927 -4.907 9.868 1.00 0.00 C ATOM 430 ND1 HIS A 27 5.216 -5.984 10.672 1.00 0.00 N ATOM 431 CD2 HIS A 27 5.763 -3.883 10.227 1.00 0.00 C ATOM 432 CE1 HIS A 27 6.210 -5.630 11.500 1.00 0.00 C ATOM 433 NE2 HIS A 27 6.555 -4.349 11.286 1.00 0.00 N ATOM 0 H HIS A 27 2.260 -5.106 6.961 1.00 0.00 H new ATOM 0 HA HIS A 27 4.995 -4.146 7.162 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.263 -3.940 8.972 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.136 -5.687 9.037 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.755 -6.893 10.644 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.804 -2.901 9.779 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.667 -6.280 12.232 1.00 0.00 H new ATOM 441 N CYS A 28 4.384 -7.345 6.743 1.00 0.00 N ATOM 442 CA CYS A 28 4.966 -8.692 6.705 1.00 0.00 C ATOM 443 C CYS A 28 4.969 -9.301 5.296 1.00 0.00 C ATOM 444 O CYS A 28 5.689 -10.273 5.046 1.00 0.00 O ATOM 445 CB CYS A 28 4.264 -9.602 7.719 1.00 0.00 C ATOM 446 SG CYS A 28 4.291 -8.882 9.383 1.00 0.00 S ATOM 0 H CYS A 28 3.413 -7.308 6.433 1.00 0.00 H new ATOM 0 HA CYS A 28 6.015 -8.602 6.988 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.232 -9.767 7.409 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.752 -10.577 7.735 1.00 0.00 H new ATOM 0 HG CYS A 28 3.559 -7.808 9.403 1.00 0.00 H new ATOM 452 N LYS A 29 4.245 -8.710 4.349 1.00 0.00 N ATOM 453 CA LYS A 29 4.413 -8.864 2.906 1.00 0.00 C ATOM 454 C LYS A 29 4.128 -7.507 2.279 1.00 0.00 C ATOM 455 O LYS A 29 3.617 -6.621 2.960 1.00 0.00 O ATOM 456 CB LYS A 29 3.506 -9.981 2.349 1.00 0.00 C ATOM 457 CG LYS A 29 2.043 -9.885 2.819 1.00 0.00 C ATOM 458 CD LYS A 29 1.001 -10.012 1.710 1.00 0.00 C ATOM 459 CE LYS A 29 0.926 -11.391 1.061 1.00 0.00 C ATOM 460 NZ LYS A 29 0.588 -12.444 2.046 1.00 0.00 N ATOM 0 H LYS A 29 3.482 -8.074 4.581 1.00 0.00 H new ATOM 0 HA LYS A 29 5.428 -9.176 2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.531 -9.947 1.260 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.911 -10.948 2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.862 -10.665 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.901 -8.929 3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.022 -9.765 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.219 -9.274 0.938 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.177 -11.380 0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.882 -11.625 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.155 -13.252 1.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.453 -12.756 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.082 -12.064 2.744 1.00 0.00 H new ATOM 474 N LYS A 30 4.420 -7.326 0.992 1.00 0.00 N ATOM 475 CA LYS A 30 4.290 -6.034 0.319 1.00 0.00 C ATOM 476 C LYS A 30 3.327 -6.103 -0.864 1.00 0.00 C ATOM 477 O LYS A 30 3.419 -5.294 -1.787 1.00 0.00 O ATOM 478 CB LYS A 30 5.699 -5.558 -0.070 1.00 0.00 C ATOM 479 CG LYS A 30 5.892 -4.049 0.086 1.00 0.00 C ATOM 480 CD LYS A 30 5.551 -3.230 -1.158 1.00 0.00 C ATOM 481 CE LYS A 30 6.129 -1.822 -1.055 1.00 0.00 C ATOM 482 NZ LYS A 30 7.582 -1.795 -1.310 1.00 0.00 N ATOM 0 H LYS A 30 4.755 -8.074 0.384 1.00 0.00 H new ATOM 0 HA LYS A 30 3.846 -5.300 0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.433 -6.077 0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.897 -5.838 -1.105 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.274 -3.701 0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.929 -3.855 0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.946 -3.726 -2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.469 -3.176 -1.278 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.625 -1.171 -1.769 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.929 -1.421 -0.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.901 -0.809 -1.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.082 -2.252 -0.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.789 -2.305 -2.192 1.00 0.00 H new ATOM 496 N TYR A 31 2.475 -7.121 -0.922 1.00 0.00 N ATOM 497 CA TYR A 31 1.612 -7.374 -2.058 1.00 0.00 C ATOM 498 C TYR A 31 0.467 -8.270 -1.599 1.00 0.00 C ATOM 499 O TYR A 31 0.611 -9.483 -1.473 1.00 0.00 O ATOM 500 CB TYR A 31 2.426 -7.945 -3.234 1.00 0.00 C ATOM 501 CG TYR A 31 3.276 -9.170 -2.939 1.00 0.00 C ATOM 502 CD1 TYR A 31 4.599 -9.056 -2.462 1.00 0.00 C ATOM 503 CD2 TYR A 31 2.748 -10.441 -3.215 1.00 0.00 C ATOM 504 CE1 TYR A 31 5.366 -10.213 -2.219 1.00 0.00 C ATOM 505 CE2 TYR A 31 3.511 -11.594 -3.002 1.00 0.00 C ATOM 506 CZ TYR A 31 4.816 -11.488 -2.484 1.00 0.00 C ATOM 507 OH TYR A 31 5.484 -12.631 -2.180 1.00 0.00 O ATOM 0 H TYR A 31 2.367 -7.800 -0.168 1.00 0.00 H new ATOM 0 HA TYR A 31 1.173 -6.451 -2.437 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.734 -8.196 -4.038 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.080 -7.158 -3.610 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.025 -8.080 -2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.741 -10.530 -3.596 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.370 -10.126 -1.832 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.099 -12.565 -3.235 1.00 0.00 H new ATOM 0 HH TYR A 31 4.941 -13.405 -2.437 1.00 0.00 H new ATOM 517 N LEU A 32 -0.674 -7.656 -1.292 1.00 0.00 N ATOM 518 CA LEU A 32 -1.946 -8.334 -1.085 1.00 0.00 C ATOM 519 C LEU A 32 -2.255 -9.143 -2.340 1.00 0.00 C ATOM 520 O LEU A 32 -2.670 -8.584 -3.356 1.00 0.00 O ATOM 521 CB LEU A 32 -3.062 -7.323 -0.758 1.00 0.00 C ATOM 522 CG LEU A 32 -3.298 -7.077 0.740 1.00 0.00 C ATOM 523 CD1 LEU A 32 -2.003 -6.797 1.495 1.00 0.00 C ATOM 524 CD2 LEU A 32 -4.237 -5.884 0.906 1.00 0.00 C ATOM 0 H LEU A 32 -0.738 -6.644 -1.178 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.885 -9.006 -0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.821 -6.372 -1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.992 -7.675 -1.204 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.735 -7.984 1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.225 -6.630 2.549 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.332 -7.651 1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.525 -5.910 1.080 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.410 -5.702 1.967 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.786 -5.000 0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.186 -6.097 0.415 1.00 0.00 H new ATOM 536 N SER A 33 -2.008 -10.444 -2.248 1.00 0.00 N ATOM 537 CA SER A 33 -2.206 -11.474 -3.251 1.00 0.00 C ATOM 538 C SER A 33 -2.562 -12.768 -2.512 1.00 0.00 C ATOM 539 O SER A 33 -2.592 -12.803 -1.281 1.00 0.00 O ATOM 540 CB SER A 33 -0.922 -11.664 -4.075 1.00 0.00 C ATOM 541 OG SER A 33 -0.681 -10.584 -4.959 1.00 0.00 O ATOM 0 H SER A 33 -1.628 -10.838 -1.387 1.00 0.00 H new ATOM 0 HA SER A 33 -3.004 -11.195 -3.939 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.073 -11.773 -3.400 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.995 -12.589 -4.647 1.00 0.00 H new ATOM 0 HG SER A 33 0.145 -10.749 -5.459 1.00 0.00 H new ATOM 547 N LEU A 34 -2.818 -13.833 -3.264 1.00 0.00 N ATOM 548 CA LEU A 34 -3.249 -15.157 -2.844 1.00 0.00 C ATOM 549 C LEU A 34 -4.604 -15.146 -2.163 1.00 0.00 C ATOM 550 O LEU A 34 -5.616 -15.283 -2.841 1.00 0.00 O ATOM 551 CB LEU A 34 -2.113 -15.894 -2.104 1.00 0.00 C ATOM 552 CG LEU A 34 -2.307 -17.403 -1.850 1.00 0.00 C ATOM 553 CD1 LEU A 34 -3.262 -17.715 -0.696 1.00 0.00 C ATOM 554 CD2 LEU A 34 -2.740 -18.158 -3.111 1.00 0.00 C ATOM 0 H LEU A 34 -2.719 -13.784 -4.278 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.441 -15.765 -3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.195 -15.762 -2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.962 -15.405 -1.142 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.320 -17.759 -1.555 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.349 -18.795 -0.577 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.875 -17.279 0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.244 -17.294 -0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.863 -19.216 -2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.686 -17.754 -3.470 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.980 -18.043 -3.883 1.00 0.00 H new ATOM 566 N THR A 35 -4.645 -14.906 -0.868 1.00 0.00 N ATOM 567 CA THR A 35 -5.873 -14.728 -0.115 1.00 0.00 C ATOM 568 C THR A 35 -6.042 -13.237 0.142 1.00 0.00 C ATOM 569 O THR A 35 -7.151 -12.719 0.200 1.00 0.00 O ATOM 570 CB THR A 35 -5.789 -15.602 1.153 1.00 0.00 C ATOM 571 OG1 THR A 35 -6.915 -15.448 1.978 1.00 0.00 O ATOM 572 CG2 THR A 35 -4.569 -15.349 2.046 1.00 0.00 C ATOM 0 H THR A 35 -3.805 -14.827 -0.295 1.00 0.00 H new ATOM 0 HA THR A 35 -6.765 -15.056 -0.649 1.00 0.00 H new ATOM 0 HB THR A 35 -5.717 -16.607 0.737 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.822 -16.020 2.768 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.606 -16.014 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.658 -15.540 1.479 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.575 -14.313 2.386 1.00 0.00 H new ATOM 580 N GLU A 36 -4.932 -12.502 0.183 1.00 0.00 N ATOM 581 CA GLU A 36 -4.886 -11.237 0.910 1.00 0.00 C ATOM 582 C GLU A 36 -5.485 -10.130 0.048 1.00 0.00 C ATOM 583 O GLU A 36 -6.002 -9.135 0.551 1.00 0.00 O ATOM 584 CB GLU A 36 -3.453 -10.916 1.352 1.00 0.00 C ATOM 585 CG GLU A 36 -2.813 -12.058 2.155 1.00 0.00 C ATOM 586 CD GLU A 36 -2.433 -11.671 3.582 1.00 0.00 C ATOM 587 OE1 GLU A 36 -3.294 -11.795 4.484 1.00 0.00 O ATOM 588 OE2 GLU A 36 -1.240 -11.340 3.767 1.00 0.00 O ATOM 0 H GLU A 36 -4.058 -12.759 -0.276 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.484 -11.317 1.818 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.843 -10.709 0.473 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.458 -10.009 1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.506 -12.899 2.189 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.921 -12.402 1.632 1.00 0.00 H new ATOM 595 N ARG A 37 -5.476 -10.335 -1.272 1.00 0.00 N ATOM 596 CA ARG A 37 -6.192 -9.470 -2.198 1.00 0.00 C ATOM 597 C ARG A 37 -7.687 -9.532 -1.900 1.00 0.00 C ATOM 598 O ARG A 37 -8.350 -8.494 -1.899 1.00 0.00 O ATOM 599 CB ARG A 37 -5.880 -9.908 -3.647 1.00 0.00 C ATOM 600 CG ARG A 37 -6.740 -9.237 -4.727 1.00 0.00 C ATOM 601 CD ARG A 37 -6.514 -9.832 -6.125 1.00 0.00 C ATOM 602 NE ARG A 37 -7.754 -9.750 -6.916 1.00 0.00 N ATOM 603 CZ ARG A 37 -7.912 -9.335 -8.176 1.00 0.00 C ATOM 604 NH1 ARG A 37 -6.886 -8.971 -8.944 1.00 0.00 N ATOM 605 NH2 ARG A 37 -9.146 -9.304 -8.660 1.00 0.00 N ATOM 0 H ARG A 37 -4.974 -11.101 -1.721 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.870 -8.436 -2.079 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.831 -9.698 -3.856 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.009 -10.988 -3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.792 -9.337 -4.461 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.517 -8.170 -4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.713 -9.294 -6.633 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.196 -10.871 -6.040 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.604 -10.050 -6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.936 -9.003 -8.575 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.051 -8.660 -9.901 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.931 -9.591 -8.075 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.311 -8.993 -9.618 1.00 0.00 H new ATOM 619 N SER A 38 -8.215 -10.734 -1.702 1.00 0.00 N ATOM 620 CA SER A 38 -9.622 -10.969 -1.456 1.00 0.00 C ATOM 621 C SER A 38 -9.994 -10.623 -0.014 1.00 0.00 C ATOM 622 O SER A 38 -11.146 -10.269 0.220 1.00 0.00 O ATOM 623 CB SER A 38 -9.934 -12.436 -1.768 1.00 0.00 C ATOM 624 OG SER A 38 -9.372 -12.789 -3.022 1.00 0.00 O ATOM 0 H SER A 38 -7.659 -11.589 -1.709 1.00 0.00 H new ATOM 0 HA SER A 38 -10.217 -10.324 -2.102 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.531 -13.078 -0.985 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.013 -12.593 -1.785 1.00 0.00 H new ATOM 0 HG SER A 38 -9.572 -13.728 -3.217 1.00 0.00 H new ATOM 630 N GLN A 39 -9.038 -10.674 0.926 1.00 0.00 N ATOM 631 CA GLN A 39 -9.288 -10.567 2.355 1.00 0.00 C ATOM 632 C GLN A 39 -9.925 -9.223 2.630 1.00 0.00 C ATOM 633 O GLN A 39 -11.082 -9.154 3.035 1.00 0.00 O ATOM 634 CB GLN A 39 -8.002 -10.745 3.172 1.00 0.00 C ATOM 635 CG GLN A 39 -7.659 -12.219 3.401 1.00 0.00 C ATOM 636 CD GLN A 39 -8.361 -12.779 4.631 1.00 0.00 C ATOM 637 OE1 GLN A 39 -9.586 -12.878 4.645 1.00 0.00 O ATOM 638 NE2 GLN A 39 -7.620 -13.167 5.654 1.00 0.00 N ATOM 0 H GLN A 39 -8.051 -10.794 0.699 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.962 -11.367 2.662 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.175 -10.258 2.655 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -8.114 -10.246 4.135 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.945 -12.799 2.524 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.581 -12.327 3.517 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.605 -13.072 5.614 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.063 -13.561 6.484 1.00 0.00 H new ATOM 647 N ILE A 40 -9.186 -8.152 2.345 1.00 0.00 N ATOM 648 CA ILE A 40 -9.651 -6.810 2.641 1.00 0.00 C ATOM 649 C ILE A 40 -10.855 -6.479 1.746 1.00 0.00 C ATOM 650 O ILE A 40 -11.819 -5.851 2.202 1.00 0.00 O ATOM 651 CB ILE A 40 -8.468 -5.831 2.488 1.00 0.00 C ATOM 652 CG1 ILE A 40 -7.462 -5.891 3.662 1.00 0.00 C ATOM 653 CG2 ILE A 40 -9.006 -4.400 2.384 1.00 0.00 C ATOM 654 CD1 ILE A 40 -6.545 -7.115 3.655 1.00 0.00 C ATOM 0 H ILE A 40 -8.264 -8.194 1.910 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.003 -6.723 3.669 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.934 -6.129 1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.846 -4.992 3.641 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -8.017 -5.875 4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.173 -3.705 2.276 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -9.661 -4.320 1.516 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.567 -4.156 3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.875 -7.072 4.513 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.148 -8.022 3.710 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.958 -7.125 2.737 1.00 0.00 H new ATOM 666 N ALA A 41 -10.802 -6.899 0.474 1.00 0.00 N ATOM 667 CA ALA A 41 -11.849 -6.634 -0.503 1.00 0.00 C ATOM 668 C ALA A 41 -13.195 -7.212 -0.071 1.00 0.00 C ATOM 669 O ALA A 41 -14.221 -6.660 -0.475 1.00 0.00 O ATOM 670 CB ALA A 41 -11.444 -7.185 -1.872 1.00 0.00 C ATOM 0 H ALA A 41 -10.021 -7.437 0.098 1.00 0.00 H new ATOM 0 HA ALA A 41 -11.969 -5.553 -0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.234 -6.981 -2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.521 -6.706 -2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.288 -8.261 -1.799 1.00 0.00 H new ATOM 676 N HIS A 42 -13.206 -8.270 0.745 1.00 0.00 N ATOM 677 CA HIS A 42 -14.416 -8.919 1.221 1.00 0.00 C ATOM 678 C HIS A 42 -14.513 -8.886 2.750 1.00 0.00 C ATOM 679 O HIS A 42 -15.303 -9.644 3.315 1.00 0.00 O ATOM 680 CB HIS A 42 -14.512 -10.333 0.627 1.00 0.00 C ATOM 681 CG HIS A 42 -14.636 -10.369 -0.881 1.00 0.00 C ATOM 682 ND1 HIS A 42 -15.193 -9.401 -1.697 1.00 0.00 N ATOM 683 CD2 HIS A 42 -14.262 -11.414 -1.681 1.00 0.00 C ATOM 684 CE1 HIS A 42 -15.143 -9.857 -2.961 1.00 0.00 C ATOM 685 NE2 HIS A 42 -14.621 -11.095 -2.994 1.00 0.00 N ATOM 0 H HIS A 42 -12.352 -8.703 1.097 1.00 0.00 H new ATOM 0 HA HIS A 42 -15.286 -8.363 0.872 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.628 -10.898 0.921 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.373 -10.840 1.063 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.776 -12.322 -1.356 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.476 -9.306 -3.828 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -14.509 -11.687 -3.817 1.00 0.00 H new ATOM 693 N ALA A 43 -13.797 -7.981 3.428 1.00 0.00 N ATOM 694 CA ALA A 43 -13.919 -7.806 4.873 1.00 0.00 C ATOM 695 C ALA A 43 -14.187 -6.364 5.291 1.00 0.00 C ATOM 696 O ALA A 43 -14.910 -6.188 6.275 1.00 0.00 O ATOM 697 CB ALA A 43 -12.684 -8.350 5.589 1.00 0.00 C ATOM 0 H ALA A 43 -13.122 -7.355 2.990 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.795 -8.380 5.174 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.795 -8.210 6.664 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.576 -9.412 5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.799 -7.817 5.243 1.00 0.00 H new ATOM 703 N LEU A 44 -13.644 -5.343 4.603 1.00 0.00 N ATOM 704 CA LEU A 44 -13.823 -3.974 5.088 1.00 0.00 C ATOM 705 C LEU A 44 -14.989 -3.306 4.349 1.00 0.00 C ATOM 706 O LEU A 44 -16.123 -3.485 4.771 1.00 0.00 O ATOM 707 CB LEU A 44 -12.494 -3.192 4.937 1.00 0.00 C ATOM 708 CG LEU A 44 -11.461 -3.427 6.060 1.00 0.00 C ATOM 709 CD1 LEU A 44 -10.076 -2.903 5.641 1.00 0.00 C ATOM 710 CD2 LEU A 44 -11.865 -2.687 7.334 1.00 0.00 C ATOM 0 H LEU A 44 -13.100 -5.437 3.745 1.00 0.00 H new ATOM 0 HA LEU A 44 -14.079 -3.980 6.148 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -12.039 -3.462 3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -12.721 -2.127 4.891 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.424 -4.501 6.242 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.362 -3.078 6.446 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.746 -3.425 4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.138 -1.834 5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.122 -2.868 8.111 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -11.924 -1.618 7.130 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -12.837 -3.047 7.671 1.00 0.00 H new ATOM 722 N LYS A 45 -14.745 -2.654 3.199 1.00 0.00 N ATOM 723 CA LYS A 45 -15.617 -1.764 2.407 1.00 0.00 C ATOM 724 C LYS A 45 -14.979 -1.415 1.051 1.00 0.00 C ATOM 725 O LYS A 45 -15.191 -0.322 0.515 1.00 0.00 O ATOM 726 CB LYS A 45 -15.919 -0.470 3.198 1.00 0.00 C ATOM 727 CG LYS A 45 -17.002 -0.674 4.248 1.00 0.00 C ATOM 728 CD LYS A 45 -16.518 -0.532 5.696 1.00 0.00 C ATOM 729 CE LYS A 45 -16.444 0.928 6.152 1.00 0.00 C ATOM 730 NZ LYS A 45 -16.012 1.041 7.559 1.00 0.00 N ATOM 0 H LYS A 45 -13.833 -2.747 2.752 1.00 0.00 H new ATOM 0 HA LYS A 45 -16.550 -2.295 2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -15.007 -0.122 3.683 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -16.230 0.312 2.506 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -17.801 0.047 4.073 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -17.434 -1.666 4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -17.190 -1.081 6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.533 -0.989 5.792 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.749 1.474 5.513 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -17.421 1.396 6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.974 2.044 7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.689 0.542 8.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.069 0.617 7.668 1.00 0.00 H new ATOM 744 N LEU A 46 -14.090 -2.272 0.550 1.00 0.00 N ATOM 745 CA LEU A 46 -13.340 -2.033 -0.683 1.00 0.00 C ATOM 746 C LEU A 46 -13.943 -2.904 -1.789 1.00 0.00 C ATOM 747 O LEU A 46 -14.926 -3.616 -1.568 1.00 0.00 O ATOM 748 CB LEU A 46 -11.828 -2.284 -0.475 1.00 0.00 C ATOM 749 CG LEU A 46 -11.114 -1.272 0.449 1.00 0.00 C ATOM 750 CD1 LEU A 46 -11.386 -1.570 1.924 1.00 0.00 C ATOM 751 CD2 LEU A 46 -9.600 -1.320 0.223 1.00 0.00 C ATOM 0 H LEU A 46 -13.868 -3.163 0.994 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.423 -0.988 -0.981 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.695 -3.284 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.337 -2.273 -1.448 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.505 -0.284 0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.868 -0.839 2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.458 -1.514 2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.026 -2.570 2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.111 -0.602 0.881 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.231 -2.322 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.379 -1.070 -0.815 1.00 0.00 H new ATOM 763 N SER A 47 -13.381 -2.844 -2.994 1.00 0.00 N ATOM 764 CA SER A 47 -13.734 -3.707 -4.106 1.00 0.00 C ATOM 765 C SER A 47 -12.465 -3.963 -4.920 1.00 0.00 C ATOM 766 O SER A 47 -11.547 -3.135 -4.928 1.00 0.00 O ATOM 767 CB SER A 47 -14.835 -3.030 -4.931 1.00 0.00 C ATOM 768 OG SER A 47 -15.450 -3.975 -5.783 1.00 0.00 O ATOM 0 H SER A 47 -12.648 -2.173 -3.225 1.00 0.00 H new ATOM 0 HA SER A 47 -14.126 -4.667 -3.770 1.00 0.00 H new ATOM 0 HB2 SER A 47 -15.578 -2.588 -4.268 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.411 -2.217 -5.521 1.00 0.00 H new ATOM 0 HG SER A 47 -16.153 -3.536 -6.305 1.00 0.00 H new ATOM 774 N GLU A 48 -12.414 -5.102 -5.612 1.00 0.00 N ATOM 775 CA GLU A 48 -11.216 -5.596 -6.284 1.00 0.00 C ATOM 776 C GLU A 48 -10.744 -4.615 -7.362 1.00 0.00 C ATOM 777 O GLU A 48 -9.550 -4.317 -7.435 1.00 0.00 O ATOM 778 CB GLU A 48 -11.484 -6.983 -6.883 1.00 0.00 C ATOM 779 CG GLU A 48 -11.730 -8.057 -5.814 1.00 0.00 C ATOM 780 CD GLU A 48 -12.016 -9.403 -6.476 1.00 0.00 C ATOM 781 OE1 GLU A 48 -11.033 -10.096 -6.840 1.00 0.00 O ATOM 782 OE2 GLU A 48 -13.215 -9.708 -6.662 1.00 0.00 O ATOM 0 H GLU A 48 -13.220 -5.717 -5.722 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.417 -5.683 -5.548 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.351 -6.928 -7.542 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -10.634 -7.278 -7.499 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -10.859 -8.141 -5.165 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -12.571 -7.767 -5.184 1.00 0.00 H new ATOM 789 N VAL A 49 -11.680 -4.048 -8.130 1.00 0.00 N ATOM 790 CA VAL A 49 -11.452 -3.002 -9.127 1.00 0.00 C ATOM 791 C VAL A 49 -10.680 -1.814 -8.568 1.00 0.00 C ATOM 792 O VAL A 49 -9.912 -1.202 -9.295 1.00 0.00 O ATOM 793 CB VAL A 49 -12.791 -2.595 -9.766 1.00 0.00 C ATOM 794 CG1 VAL A 49 -13.750 -1.959 -8.757 1.00 0.00 C ATOM 795 CG2 VAL A 49 -12.606 -1.653 -10.963 1.00 0.00 C ATOM 0 H VAL A 49 -12.661 -4.320 -8.069 1.00 0.00 H new ATOM 0 HA VAL A 49 -10.811 -3.409 -9.909 1.00 0.00 H new ATOM 0 HB VAL A 49 -13.234 -3.525 -10.124 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.680 -1.690 -9.258 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.961 -2.670 -7.958 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -13.293 -1.064 -8.335 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -13.581 -1.396 -11.378 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.100 -0.745 -10.636 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.006 -2.148 -11.726 1.00 0.00 H new ATOM 805 N GLN A 50 -10.871 -1.475 -7.298 1.00 0.00 N ATOM 806 CA GLN A 50 -10.188 -0.358 -6.673 1.00 0.00 C ATOM 807 C GLN A 50 -8.827 -0.801 -6.117 1.00 0.00 C ATOM 808 O GLN A 50 -7.825 -0.098 -6.260 1.00 0.00 O ATOM 809 CB GLN A 50 -11.115 0.244 -5.606 1.00 0.00 C ATOM 810 CG GLN A 50 -11.379 1.733 -5.851 1.00 0.00 C ATOM 811 CD GLN A 50 -10.098 2.554 -5.878 1.00 0.00 C ATOM 812 OE1 GLN A 50 -9.544 2.862 -4.720 1.00 0.00 O flip ATOM 813 NE2 GLN A 50 -9.564 2.857 -6.937 1.00 0.00 N flip ATOM 0 H GLN A 50 -11.507 -1.972 -6.674 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.969 0.420 -7.404 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -12.062 -0.296 -5.601 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -10.668 0.112 -4.621 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -11.905 1.855 -6.798 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -12.036 2.116 -5.070 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -10.008 2.610 -7.821 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.675 3.357 -6.935 1.00 0.00 H new ATOM 822 N VAL A 51 -8.765 -1.982 -5.497 1.00 0.00 N ATOM 823 CA VAL A 51 -7.543 -2.509 -4.889 1.00 0.00 C ATOM 824 C VAL A 51 -6.458 -2.736 -5.950 1.00 0.00 C ATOM 825 O VAL A 51 -5.293 -2.453 -5.676 1.00 0.00 O ATOM 826 CB VAL A 51 -7.876 -3.775 -4.071 1.00 0.00 C ATOM 827 CG1 VAL A 51 -6.630 -4.542 -3.590 1.00 0.00 C ATOM 828 CG2 VAL A 51 -8.721 -3.417 -2.837 1.00 0.00 C ATOM 0 H VAL A 51 -9.568 -2.603 -5.403 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.129 -1.778 -4.195 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.430 -4.421 -4.752 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.940 -5.419 -3.022 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.041 -4.857 -4.452 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.026 -3.894 -2.955 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.945 -4.323 -2.274 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.166 -2.725 -2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -9.652 -2.949 -3.157 1.00 0.00 H new ATOM 838 N LYS A 52 -6.804 -3.133 -7.184 1.00 0.00 N ATOM 839 CA LYS A 52 -5.822 -3.293 -8.253 1.00 0.00 C ATOM 840 C LYS A 52 -5.008 -2.007 -8.479 1.00 0.00 C ATOM 841 O LYS A 52 -3.821 -2.067 -8.815 1.00 0.00 O ATOM 842 CB LYS A 52 -6.522 -3.812 -9.522 1.00 0.00 C ATOM 843 CG LYS A 52 -7.149 -2.675 -10.319 1.00 0.00 C ATOM 844 CD LYS A 52 -8.075 -3.106 -11.454 1.00 0.00 C ATOM 845 CE LYS A 52 -8.700 -1.837 -12.046 1.00 0.00 C ATOM 846 NZ LYS A 52 -9.423 -2.098 -13.297 1.00 0.00 N ATOM 0 H LYS A 52 -7.762 -3.348 -7.461 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.086 -4.041 -7.959 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.801 -4.341 -10.146 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.292 -4.532 -9.245 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.712 -2.041 -9.634 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.350 -2.063 -10.737 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.519 -3.651 -12.217 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.849 -3.778 -11.083 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.384 -1.400 -11.319 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.917 -1.101 -12.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.827 -1.209 -13.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.767 -2.490 -14.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.189 -2.779 -13.120 1.00 0.00 H new ATOM 860 N ILE A 53 -5.635 -0.841 -8.303 1.00 0.00 N ATOM 861 CA ILE A 53 -5.018 0.466 -8.491 1.00 0.00 C ATOM 862 C ILE A 53 -4.237 0.844 -7.229 1.00 0.00 C ATOM 863 O ILE A 53 -3.283 1.614 -7.302 1.00 0.00 O ATOM 864 CB ILE A 53 -6.112 1.507 -8.809 1.00 0.00 C ATOM 865 CG1 ILE A 53 -6.889 1.182 -10.106 1.00 0.00 C ATOM 866 CG2 ILE A 53 -5.528 2.920 -8.929 1.00 0.00 C ATOM 867 CD1 ILE A 53 -8.379 1.476 -9.960 1.00 0.00 C ATOM 0 H ILE A 53 -6.613 -0.783 -8.018 1.00 0.00 H new ATOM 0 HA ILE A 53 -4.321 0.438 -9.328 1.00 0.00 H new ATOM 0 HB ILE A 53 -6.806 1.464 -7.969 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.482 1.767 -10.930 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -6.749 0.132 -10.361 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.327 3.626 -9.153 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -5.052 3.198 -7.989 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -4.789 2.942 -9.730 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -8.890 1.235 -10.892 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -8.792 0.871 -9.153 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -8.521 2.532 -9.731 1.00 0.00 H new ATOM 879 N TRP A 54 -4.573 0.293 -6.062 1.00 0.00 N ATOM 880 CA TRP A 54 -3.813 0.555 -4.850 1.00 0.00 C ATOM 881 C TRP A 54 -2.369 0.070 -5.018 1.00 0.00 C ATOM 882 O TRP A 54 -1.425 0.747 -4.597 1.00 0.00 O ATOM 883 CB TRP A 54 -4.509 -0.083 -3.649 1.00 0.00 C ATOM 884 CG TRP A 54 -4.012 0.429 -2.342 1.00 0.00 C ATOM 885 CD1 TRP A 54 -4.270 1.649 -1.822 1.00 0.00 C ATOM 886 CD2 TRP A 54 -3.143 -0.246 -1.391 1.00 0.00 C ATOM 887 NE1 TRP A 54 -3.621 1.771 -0.610 1.00 0.00 N ATOM 888 CE2 TRP A 54 -2.862 0.656 -0.326 1.00 0.00 C ATOM 889 CE3 TRP A 54 -2.541 -1.518 -1.340 1.00 0.00 C ATOM 890 CZ2 TRP A 54 -1.970 0.336 0.703 1.00 0.00 C ATOM 891 CZ3 TRP A 54 -1.746 -1.891 -0.238 1.00 0.00 C ATOM 892 CH2 TRP A 54 -1.436 -0.958 0.769 1.00 0.00 C ATOM 0 H TRP A 54 -5.366 -0.336 -5.936 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.771 1.629 -4.666 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -5.581 0.100 -3.719 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -4.367 -1.163 -3.686 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.886 2.408 -2.281 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -3.694 2.585 -0.000 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.690 -2.214 -2.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -1.696 1.078 1.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.371 -2.901 -0.166 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.790 -1.238 1.588 1.00 0.00 H new ATOM 903 N PHE A 55 -2.175 -1.044 -5.732 1.00 0.00 N ATOM 904 CA PHE A 55 -0.838 -1.542 -6.053 1.00 0.00 C ATOM 905 C PHE A 55 -0.086 -0.586 -6.999 1.00 0.00 C ATOM 906 O PHE A 55 1.138 -0.652 -7.091 1.00 0.00 O ATOM 907 CB PHE A 55 -0.908 -2.921 -6.726 1.00 0.00 C ATOM 908 CG PHE A 55 -1.826 -3.945 -6.087 1.00 0.00 C ATOM 909 CD1 PHE A 55 -1.710 -4.274 -4.725 1.00 0.00 C ATOM 910 CD2 PHE A 55 -2.810 -4.579 -6.870 1.00 0.00 C ATOM 911 CE1 PHE A 55 -2.572 -5.228 -4.160 1.00 0.00 C ATOM 912 CE2 PHE A 55 -3.697 -5.504 -6.298 1.00 0.00 C ATOM 913 CZ PHE A 55 -3.564 -5.846 -4.942 1.00 0.00 C ATOM 0 H PHE A 55 -2.933 -1.619 -6.099 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.302 -1.614 -5.107 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -1.223 -2.779 -7.760 1.00 0.00 H new ATOM 0 HB3 PHE A 55 0.099 -3.337 -6.754 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.959 -3.794 -4.114 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -2.883 -4.351 -7.923 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.472 -5.489 -3.117 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.477 -5.950 -6.897 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.221 -6.581 -4.502 1.00 0.00 H new ATOM 923 N GLN A 56 -0.772 0.328 -7.699 1.00 0.00 N ATOM 924 CA GLN A 56 -0.166 1.308 -8.605 1.00 0.00 C ATOM 925 C GLN A 56 0.691 2.350 -7.857 1.00 0.00 C ATOM 926 O GLN A 56 1.207 3.287 -8.466 1.00 0.00 O ATOM 927 CB GLN A 56 -1.255 1.953 -9.480 1.00 0.00 C ATOM 928 CG GLN A 56 -0.741 2.516 -10.808 1.00 0.00 C ATOM 929 CD GLN A 56 -0.879 1.455 -11.873 1.00 0.00 C ATOM 930 OE1 GLN A 56 0.040 0.695 -12.171 1.00 0.00 O ATOM 931 NE2 GLN A 56 -2.084 1.300 -12.360 1.00 0.00 N ATOM 0 H GLN A 56 -1.788 0.407 -7.648 1.00 0.00 H new ATOM 0 HA GLN A 56 0.529 0.784 -9.262 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -2.026 1.211 -9.687 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -1.729 2.757 -8.917 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.308 3.405 -11.085 1.00 0.00 H new ATOM 0 HG3 GLN A 56 0.301 2.820 -10.711 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.828 1.946 -12.095 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -2.279 0.533 -13.004 1.00 0.00 H new ATOM 940 N ASN A 57 0.847 2.202 -6.538 1.00 0.00 N ATOM 941 CA ASN A 57 1.652 3.077 -5.694 1.00 0.00 C ATOM 942 C ASN A 57 2.838 2.346 -5.068 1.00 0.00 C ATOM 943 O ASN A 57 3.772 2.996 -4.602 1.00 0.00 O ATOM 944 CB ASN A 57 0.773 3.677 -4.584 1.00 0.00 C ATOM 945 CG ASN A 57 -0.252 4.633 -5.160 1.00 0.00 C ATOM 946 OD1 ASN A 57 -0.035 5.840 -5.191 1.00 0.00 O ATOM 947 ND2 ASN A 57 -1.379 4.137 -5.642 1.00 0.00 N ATOM 0 H ASN A 57 0.402 1.447 -6.017 1.00 0.00 H new ATOM 0 HA ASN A 57 2.051 3.868 -6.329 1.00 0.00 H new ATOM 0 HB2 ASN A 57 0.266 2.877 -4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 57 1.400 4.201 -3.863 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.079 4.760 -6.045 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.548 3.132 -5.611 1.00 0.00 H new ATOM 954 N ARG A 58 2.835 1.008 -5.008 1.00 0.00 N ATOM 955 CA ARG A 58 3.714 0.249 -4.108 1.00 0.00 C ATOM 956 C ARG A 58 5.148 0.074 -4.600 1.00 0.00 C ATOM 957 O ARG A 58 5.891 -0.775 -4.102 1.00 0.00 O ATOM 958 CB ARG A 58 3.068 -1.082 -3.726 1.00 0.00 C ATOM 959 CG ARG A 58 2.879 -2.125 -4.834 1.00 0.00 C ATOM 960 CD ARG A 58 2.881 -3.572 -4.316 1.00 0.00 C ATOM 961 NE ARG A 58 2.549 -4.523 -5.396 1.00 0.00 N ATOM 962 CZ ARG A 58 3.327 -4.793 -6.453 1.00 0.00 C ATOM 963 NH1 ARG A 58 4.605 -4.428 -6.478 1.00 0.00 N ATOM 964 NH2 ARG A 58 2.822 -5.416 -7.509 1.00 0.00 N ATOM 0 H ARG A 58 2.226 0.423 -5.580 1.00 0.00 H new ATOM 0 HA ARG A 58 3.820 0.862 -3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 58 3.671 -1.534 -2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.090 -0.869 -3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.937 -1.932 -5.348 1.00 0.00 H new ATOM 0 HG3 ARG A 58 3.674 -2.010 -5.571 1.00 0.00 H new ATOM 0 HD2 ARG A 58 3.861 -3.813 -3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.160 -3.672 -3.504 1.00 0.00 H new ATOM 0 HE ARG A 58 1.657 -5.013 -5.332 1.00 0.00 H new ATOM 0 HH11 ARG A 58 5.010 -3.933 -5.683 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.181 -4.643 -7.292 1.00 0.00 H new ATOM 0 HH21 ARG A 58 1.840 -5.691 -7.518 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.416 -5.621 -8.313 1.00 0.00 H new