USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 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 31 LYS NZ :NH3+ -126:sc= -3.41! (180deg=-0.785) USER MOD Set 1.2: A 43 GLN : amide:sc= -0.715 K(o=-4.1,f=-7.1) USER MOD Single : A 14 GLN : amide:sc= -0.946 K(o=-0.95,f=-1.8!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 60:sc= -1.42 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.044 -5.500 -4.206 1.00 0.00 N ATOM 105 CA LEU A 10 0.032 -4.592 -3.825 1.00 0.00 C ATOM 106 C LEU A 10 1.323 -4.940 -4.559 1.00 0.00 C ATOM 107 O LEU A 10 2.381 -5.078 -3.944 1.00 0.00 O ATOM 108 CB LEU A 10 0.261 -4.645 -2.314 1.00 0.00 C ATOM 109 CG LEU A 10 -0.635 -3.742 -1.467 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.102 -4.030 -1.749 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.329 -3.923 0.013 1.00 0.00 C ATOM 0 HA LEU A 10 -0.263 -3.581 -4.106 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.123 -5.674 -1.982 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.300 -4.382 -2.115 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.431 -2.705 -1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.725 -3.378 -1.137 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.312 -3.848 -2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.321 -5.070 -1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.976 -3.272 0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.504 -4.961 0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.713 -3.666 0.203 1.00 0.00 H new ATOM 123 N TRP A 11 1.229 -5.078 -5.877 1.00 0.00 N ATOM 124 CA TRP A 11 2.391 -5.408 -6.695 1.00 0.00 C ATOM 125 C TRP A 11 3.214 -4.161 -6.999 1.00 0.00 C ATOM 126 O TRP A 11 2.704 -3.043 -6.948 1.00 0.00 O ATOM 127 CB TRP A 11 1.949 -6.073 -8.000 1.00 0.00 C ATOM 128 CG TRP A 11 1.093 -5.189 -8.857 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.455 -4.004 -9.429 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.268 -5.421 -9.235 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.400 -3.484 -10.141 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.668 -4.335 -10.039 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.188 -6.441 -8.975 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -1.947 -4.243 -10.581 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.457 -6.347 -9.515 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.827 -5.255 -10.311 1.00 0.00 C ATOM 0 H TRP A 11 0.361 -4.967 -6.402 1.00 0.00 H new ATOM 0 HA TRP A 11 3.014 -6.104 -6.133 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.832 -6.370 -8.565 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.398 -6.984 -7.767 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.427 -3.543 -9.336 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.411 -2.607 -10.661 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.912 -7.287 -8.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.235 -3.401 -11.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.176 -7.129 -9.320 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.826 -5.211 -10.719 1.00 0.00 H new ATOM 147 N GLU A 12 4.490 -4.362 -7.315 1.00 0.00 N ATOM 148 CA GLU A 12 5.383 -3.252 -7.627 1.00 0.00 C ATOM 149 C GLU A 12 4.831 -2.417 -8.779 1.00 0.00 C ATOM 150 O GLU A 12 4.657 -2.912 -9.891 1.00 0.00 O ATOM 151 CB GLU A 12 6.776 -3.774 -7.983 1.00 0.00 C ATOM 152 CG GLU A 12 7.521 -4.375 -6.802 1.00 0.00 C ATOM 153 CD GLU A 12 8.573 -5.381 -7.227 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.244 -5.140 -8.252 1.00 0.00 O ATOM 155 OE2 GLU A 12 8.725 -6.409 -6.535 1.00 0.00 O ATOM 0 H GLU A 12 4.928 -5.282 -7.362 1.00 0.00 H new ATOM 0 HA GLU A 12 5.455 -2.618 -6.743 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.684 -4.528 -8.765 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.367 -2.956 -8.396 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.996 -3.576 -6.233 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.808 -4.860 -6.136 1.00 0.00 H new ATOM 162 N GLY A 13 4.558 -1.145 -8.502 1.00 0.00 N ATOM 163 CA GLY A 13 4.029 -0.261 -9.524 1.00 0.00 C ATOM 164 C GLY A 13 2.516 -0.168 -9.484 1.00 0.00 C ATOM 165 O GLY A 13 1.863 -0.124 -10.526 1.00 0.00 O ATOM 0 H GLY A 13 4.694 -0.712 -7.589 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.455 0.734 -9.395 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.342 -0.617 -10.505 1.00 0.00 H new ATOM 169 N GLN A 14 1.958 -0.141 -8.278 1.00 0.00 N ATOM 170 CA GLN A 14 0.513 -0.055 -8.107 1.00 0.00 C ATOM 171 C GLN A 14 0.143 1.076 -7.153 1.00 0.00 C ATOM 172 O GLN A 14 0.561 1.087 -5.995 1.00 0.00 O ATOM 173 CB GLN A 14 -0.039 -1.382 -7.581 1.00 0.00 C ATOM 174 CG GLN A 14 -1.405 -1.256 -6.927 1.00 0.00 C ATOM 175 CD GLN A 14 -2.106 -2.591 -6.778 1.00 0.00 C ATOM 176 OE1 GLN A 14 -1.769 -3.562 -7.457 1.00 0.00 O ATOM 177 NE2 GLN A 14 -3.088 -2.649 -5.885 1.00 0.00 N ATOM 0 H GLN A 14 2.485 -0.177 -7.405 1.00 0.00 H new ATOM 0 HA GLN A 14 0.070 0.156 -9.080 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.104 -2.091 -8.406 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.664 -1.797 -6.859 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.292 -0.798 -5.945 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.028 -0.587 -7.521 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.335 -1.820 -5.344 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.595 -3.522 -5.741 1.00 0.00 H new ATOM 186 N ASP A 15 -0.641 2.027 -7.648 1.00 0.00 N ATOM 187 CA ASP A 15 -1.068 3.164 -6.840 1.00 0.00 C ATOM 188 C ASP A 15 -1.964 2.709 -5.692 1.00 0.00 C ATOM 189 O ASP A 15 -2.979 2.047 -5.908 1.00 0.00 O ATOM 190 CB ASP A 15 -1.807 4.184 -7.707 1.00 0.00 C ATOM 191 CG ASP A 15 -0.955 4.697 -8.851 1.00 0.00 C ATOM 192 OD1 ASP A 15 0.089 5.325 -8.578 1.00 0.00 O ATOM 193 OD2 ASP A 15 -1.333 4.472 -10.020 1.00 0.00 O ATOM 0 H ASP A 15 -0.994 2.034 -8.605 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.179 3.633 -6.419 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.712 3.728 -8.108 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.121 5.024 -7.087 1.00 0.00 H new ATOM 198 N VAL A 16 -1.581 3.068 -4.471 1.00 0.00 N ATOM 199 CA VAL A 16 -2.349 2.696 -3.289 1.00 0.00 C ATOM 200 C VAL A 16 -2.437 3.857 -2.304 1.00 0.00 C ATOM 201 O VAL A 16 -1.853 4.918 -2.525 1.00 0.00 O ATOM 202 CB VAL A 16 -1.730 1.479 -2.577 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.533 0.331 -3.555 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.413 1.861 -1.918 1.00 0.00 C ATOM 0 H VAL A 16 -0.743 3.616 -4.275 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.351 2.436 -3.631 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.417 1.147 -1.798 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.095 -0.520 -3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.496 0.042 -3.976 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.867 0.647 -4.358 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.011 0.989 -1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.283 2.219 -2.677 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.588 2.649 -1.185 1.00 0.00 H new ATOM 214 N LEU A 17 -3.171 3.648 -1.217 1.00 0.00 N ATOM 215 CA LEU A 17 -3.336 4.677 -0.196 1.00 0.00 C ATOM 216 C LEU A 17 -2.822 4.191 1.155 1.00 0.00 C ATOM 217 O LEU A 17 -3.419 3.315 1.780 1.00 0.00 O ATOM 218 CB LEU A 17 -4.808 5.076 -0.080 1.00 0.00 C ATOM 219 CG LEU A 17 -5.455 5.632 -1.349 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.936 5.895 -1.123 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.748 6.904 -1.795 1.00 0.00 C ATOM 0 H LEU A 17 -3.661 2.776 -1.020 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.752 5.547 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.376 4.203 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.900 5.823 0.708 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.356 4.888 -2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.379 6.290 -2.037 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.434 4.964 -0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.058 6.620 -0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.222 7.286 -2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.815 7.653 -1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.700 6.685 -1.999 1.00 0.00 H new ATOM 233 N ALA A 18 -1.710 4.767 1.601 1.00 0.00 N ATOM 234 CA ALA A 18 -1.118 4.396 2.880 1.00 0.00 C ATOM 235 C ALA A 18 -1.626 5.295 4.002 1.00 0.00 C ATOM 236 O ALA A 18 -1.440 6.512 3.968 1.00 0.00 O ATOM 237 CB ALA A 18 0.400 4.460 2.797 1.00 0.00 C ATOM 0 H ALA A 18 -1.201 5.492 1.095 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.416 3.372 3.107 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.829 4.181 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.752 3.771 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.708 5.474 2.543 1.00 0.00 H new ATOM 343 N LEU A 25 -5.832 8.617 5.029 1.00 0.00 N ATOM 344 CA LEU A 25 -5.209 7.905 3.919 1.00 0.00 C ATOM 345 C LEU A 25 -4.302 8.832 3.117 1.00 0.00 C ATOM 346 O LEU A 25 -4.685 9.953 2.780 1.00 0.00 O ATOM 347 CB LEU A 25 -6.281 7.306 3.006 1.00 0.00 C ATOM 348 CG LEU A 25 -7.265 6.342 3.669 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.386 5.979 2.707 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.545 5.090 4.148 1.00 0.00 C ATOM 0 HA LEU A 25 -4.601 7.100 4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.848 8.123 2.560 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.783 6.782 2.190 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.703 6.839 4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.077 5.292 3.196 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.920 6.883 2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.966 5.502 1.822 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.261 4.415 4.617 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.079 4.591 3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.778 5.366 4.872 1.00 0.00 H new ATOM 362 N TYR A 26 -3.100 8.358 2.812 1.00 0.00 N ATOM 363 CA TYR A 26 -2.138 9.144 2.049 1.00 0.00 C ATOM 364 C TYR A 26 -1.827 8.478 0.712 1.00 0.00 C ATOM 365 O TYR A 26 -1.911 7.257 0.579 1.00 0.00 O ATOM 366 CB TYR A 26 -0.849 9.330 2.851 1.00 0.00 C ATOM 367 CG TYR A 26 -0.996 10.271 4.025 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.030 10.117 4.940 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.099 11.315 4.220 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.169 10.975 6.013 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.230 12.177 5.292 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.266 12.004 6.185 1.00 0.00 C ATOM 373 OH TYR A 26 -1.400 12.860 7.254 1.00 0.00 O ATOM 0 H TYR A 26 -2.768 7.432 3.082 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.580 10.121 1.853 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.514 8.359 3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.070 9.708 2.189 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.738 9.312 4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.713 11.455 3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.980 10.841 6.714 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.476 12.983 5.430 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.683 13.528 7.230 1.00 0.00 H new ATOM 383 N LEU A 27 -1.466 9.290 -0.275 1.00 0.00 N ATOM 384 CA LEU A 27 -1.141 8.781 -1.603 1.00 0.00 C ATOM 385 C LEU A 27 0.257 8.172 -1.626 1.00 0.00 C ATOM 386 O LEU A 27 1.249 8.860 -1.389 1.00 0.00 O ATOM 387 CB LEU A 27 -1.238 9.903 -2.639 1.00 0.00 C ATOM 388 CG LEU A 27 -1.593 9.474 -4.063 1.00 0.00 C ATOM 389 CD1 LEU A 27 -1.978 10.681 -4.904 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.431 8.726 -4.700 1.00 0.00 C ATOM 0 H LEU A 27 -1.391 10.303 -0.181 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.861 8.001 -1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.986 10.620 -2.300 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.283 10.428 -2.667 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.450 8.802 -4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.227 10.356 -5.914 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.841 11.175 -4.458 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.142 11.379 -4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.702 8.428 -5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.444 9.375 -4.734 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.202 7.839 -4.110 1.00 0.00 H new ATOM 402 N GLY A 28 0.328 6.876 -1.915 1.00 0.00 N ATOM 403 CA GLY A 28 1.609 6.196 -1.965 1.00 0.00 C ATOM 404 C GLY A 28 1.714 5.243 -3.140 1.00 0.00 C ATOM 405 O GLY A 28 0.704 4.750 -3.642 1.00 0.00 O ATOM 0 H GLY A 28 -0.479 6.285 -2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.407 6.936 -2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.760 5.643 -1.038 1.00 0.00 H new ATOM 409 N THR A 29 2.941 4.984 -3.582 1.00 0.00 N ATOM 410 CA THR A 29 3.174 4.087 -4.706 1.00 0.00 C ATOM 411 C THR A 29 3.963 2.856 -4.273 1.00 0.00 C ATOM 412 O THR A 29 5.008 2.971 -3.633 1.00 0.00 O ATOM 413 CB THR A 29 3.935 4.796 -5.842 1.00 0.00 C ATOM 414 OG1 THR A 29 3.255 6.001 -6.209 1.00 0.00 O ATOM 415 CG2 THR A 29 4.062 3.889 -7.057 1.00 0.00 C ATOM 0 H THR A 29 3.788 5.383 -3.178 1.00 0.00 H new ATOM 0 HA THR A 29 2.195 3.778 -5.072 1.00 0.00 H new ATOM 0 HB THR A 29 4.935 5.038 -5.484 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.746 6.447 -6.931 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.603 4.411 -7.846 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.606 2.985 -6.781 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.068 3.620 -7.415 1.00 0.00 H new ATOM 423 N ILE A 30 3.456 1.680 -4.626 1.00 0.00 N ATOM 424 CA ILE A 30 4.114 0.428 -4.275 1.00 0.00 C ATOM 425 C ILE A 30 5.495 0.335 -4.916 1.00 0.00 C ATOM 426 O ILE A 30 5.624 -0.002 -6.093 1.00 0.00 O ATOM 427 CB ILE A 30 3.276 -0.790 -4.707 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.903 -0.756 -4.034 1.00 0.00 C ATOM 429 CG2 ILE A 30 4.006 -2.081 -4.370 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.952 -1.027 -2.547 1.00 0.00 C ATOM 0 H ILE A 30 2.591 1.568 -5.155 1.00 0.00 H new ATOM 0 HA ILE A 30 4.218 0.419 -3.190 1.00 0.00 H new ATOM 0 HB ILE A 30 3.131 -0.749 -5.787 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.449 0.221 -4.202 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.256 -1.494 -4.508 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.401 -2.933 -4.681 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.963 -2.105 -4.892 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.178 -2.132 -3.295 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.943 -0.987 -2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.376 -2.015 -2.371 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.572 -0.274 -2.060 1.00 0.00 H new ATOM 442 N LYS A 31 6.526 0.633 -4.133 1.00 0.00 N ATOM 443 CA LYS A 31 7.899 0.581 -4.622 1.00 0.00 C ATOM 444 C LYS A 31 8.483 -0.819 -4.454 1.00 0.00 C ATOM 445 O LYS A 31 9.212 -1.306 -5.318 1.00 0.00 O ATOM 446 CB LYS A 31 8.766 1.599 -3.878 1.00 0.00 C ATOM 447 CG LYS A 31 8.089 2.944 -3.679 1.00 0.00 C ATOM 448 CD LYS A 31 7.407 3.420 -4.951 1.00 0.00 C ATOM 449 CE LYS A 31 8.419 3.915 -5.973 1.00 0.00 C ATOM 450 NZ LYS A 31 9.232 5.045 -5.446 1.00 0.00 N ATOM 0 H LYS A 31 6.437 0.913 -3.156 1.00 0.00 H new ATOM 0 HA LYS A 31 7.890 0.828 -5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.037 1.190 -2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.694 1.747 -4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.354 2.867 -2.878 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.828 3.681 -3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.824 2.605 -5.380 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.707 4.221 -4.712 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.078 3.095 -6.258 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.898 4.233 -6.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.174 5.850 -6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.867 5.330 -4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.224 4.745 -5.353 1.00 0.00 H new ATOM 464 N LYS A 32 8.156 -1.461 -3.338 1.00 0.00 N ATOM 465 CA LYS A 32 8.645 -2.806 -3.058 1.00 0.00 C ATOM 466 C LYS A 32 7.593 -3.623 -2.315 1.00 0.00 C ATOM 467 O LYS A 32 6.716 -3.070 -1.652 1.00 0.00 O ATOM 468 CB LYS A 32 9.932 -2.741 -2.233 1.00 0.00 C ATOM 469 CG LYS A 32 10.804 -3.977 -2.367 1.00 0.00 C ATOM 470 CD LYS A 32 11.727 -4.141 -1.172 1.00 0.00 C ATOM 471 CE LYS A 32 12.963 -3.263 -1.297 1.00 0.00 C ATOM 472 NZ LYS A 32 14.007 -3.894 -2.151 1.00 0.00 N ATOM 0 H LYS A 32 7.554 -1.072 -2.612 1.00 0.00 H new ATOM 0 HA LYS A 32 8.855 -3.295 -4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.506 -1.867 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.674 -2.601 -1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.172 -4.860 -2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.397 -3.908 -3.279 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.190 -3.887 -0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.028 -5.185 -1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.682 -2.298 -1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.373 -3.069 -0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.833 -3.265 -2.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.294 -4.803 -1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.624 -4.056 -3.104 1.00 0.00 H new ATOM 486 N VAL A 33 7.688 -4.944 -2.429 1.00 0.00 N ATOM 487 CA VAL A 33 6.746 -5.838 -1.765 1.00 0.00 C ATOM 488 C VAL A 33 7.463 -7.039 -1.158 1.00 0.00 C ATOM 489 O VAL A 33 8.011 -7.876 -1.875 1.00 0.00 O ATOM 490 CB VAL A 33 5.665 -6.339 -2.742 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.295 -6.788 -4.051 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.862 -7.468 -2.113 1.00 0.00 C ATOM 0 H VAL A 33 8.407 -5.419 -2.975 1.00 0.00 H new ATOM 0 HA VAL A 33 6.270 -5.263 -0.971 1.00 0.00 H new ATOM 0 HB VAL A 33 4.985 -5.515 -2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.516 -7.138 -4.728 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.823 -5.950 -4.507 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.999 -7.598 -3.857 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.103 -7.810 -2.816 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.528 -8.295 -1.867 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.379 -7.109 -1.204 1.00 0.00 H new ATOM 502 N ASP A 34 7.454 -7.117 0.168 1.00 0.00 N ATOM 503 CA ASP A 34 8.102 -8.217 0.874 1.00 0.00 C ATOM 504 C ASP A 34 7.070 -9.220 1.381 1.00 0.00 C ATOM 505 O ASP A 34 6.004 -8.838 1.863 1.00 0.00 O ATOM 506 CB ASP A 34 8.931 -7.683 2.043 1.00 0.00 C ATOM 507 CG ASP A 34 10.133 -8.555 2.345 1.00 0.00 C ATOM 508 OD1 ASP A 34 9.964 -9.789 2.437 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.244 -8.003 2.490 1.00 0.00 O ATOM 0 H ASP A 34 7.005 -6.432 0.776 1.00 0.00 H new ATOM 0 HA ASP A 34 8.763 -8.727 0.173 1.00 0.00 H new ATOM 0 HB2 ASP A 34 9.268 -6.672 1.814 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.302 -7.616 2.931 1.00 0.00 H new ATOM 514 N SER A 35 7.395 -10.504 1.268 1.00 0.00 N ATOM 515 CA SER A 35 6.495 -11.562 1.711 1.00 0.00 C ATOM 516 C SER A 35 6.837 -12.008 3.129 1.00 0.00 C ATOM 517 O SER A 35 5.955 -12.369 3.908 1.00 0.00 O ATOM 518 CB SER A 35 6.569 -12.756 0.757 1.00 0.00 C ATOM 519 OG SER A 35 7.712 -13.550 1.022 1.00 0.00 O ATOM 0 H SER A 35 8.275 -10.837 0.873 1.00 0.00 H new ATOM 0 HA SER A 35 5.480 -11.166 1.708 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.669 -13.363 0.858 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.600 -12.401 -0.273 1.00 0.00 H new ATOM 0 HG SER A 35 7.736 -14.307 0.400 1.00 0.00 H new ATOM 525 N ALA A 36 8.124 -11.979 3.458 1.00 0.00 N ATOM 526 CA ALA A 36 8.584 -12.378 4.782 1.00 0.00 C ATOM 527 C ALA A 36 7.850 -11.606 5.873 1.00 0.00 C ATOM 528 O ALA A 36 7.106 -12.186 6.664 1.00 0.00 O ATOM 529 CB ALA A 36 10.086 -12.170 4.904 1.00 0.00 C ATOM 0 H ALA A 36 8.867 -11.683 2.825 1.00 0.00 H new ATOM 0 HA ALA A 36 8.364 -13.438 4.912 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.416 -12.472 5.898 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.599 -12.771 4.153 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.321 -11.117 4.748 1.00 0.00 H new ATOM 535 N ARG A 37 8.067 -10.295 5.911 1.00 0.00 N ATOM 536 CA ARG A 37 7.427 -9.444 6.908 1.00 0.00 C ATOM 537 C ARG A 37 6.044 -9.002 6.438 1.00 0.00 C ATOM 538 O ARG A 37 5.389 -8.188 7.087 1.00 0.00 O ATOM 539 CB ARG A 37 8.296 -8.218 7.195 1.00 0.00 C ATOM 540 CG ARG A 37 9.488 -8.512 8.090 1.00 0.00 C ATOM 541 CD ARG A 37 10.643 -9.109 7.302 1.00 0.00 C ATOM 542 NE ARG A 37 11.930 -8.872 7.952 1.00 0.00 N ATOM 543 CZ ARG A 37 12.559 -7.703 7.934 1.00 0.00 C ATOM 544 NH1 ARG A 37 12.023 -6.668 7.301 1.00 0.00 N ATOM 545 NH2 ARG A 37 13.726 -7.566 8.549 1.00 0.00 N ATOM 0 H ARG A 37 8.680 -9.799 5.264 1.00 0.00 H new ATOM 0 HA ARG A 37 7.312 -10.023 7.825 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.654 -7.808 6.251 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.681 -7.449 7.664 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.815 -7.593 8.576 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.190 -9.202 8.880 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.487 -10.182 7.187 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.658 -8.680 6.300 1.00 0.00 H new ATOM 0 HE ARG A 37 12.370 -9.648 8.447 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.126 -6.769 6.827 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.508 -5.771 7.289 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.142 -8.360 9.037 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.208 -6.667 8.534 1.00 0.00 H new ATOM 559 N GLU A 38 5.607 -9.546 5.306 1.00 0.00 N ATOM 560 CA GLU A 38 4.303 -9.206 4.750 1.00 0.00 C ATOM 561 C GLU A 38 4.097 -7.695 4.730 1.00 0.00 C ATOM 562 O GLU A 38 3.116 -7.183 5.269 1.00 0.00 O ATOM 563 CB GLU A 38 3.189 -9.873 5.560 1.00 0.00 C ATOM 564 CG GLU A 38 2.823 -11.262 5.065 1.00 0.00 C ATOM 565 CD GLU A 38 1.468 -11.722 5.566 1.00 0.00 C ATOM 566 OE1 GLU A 38 0.447 -11.330 4.963 1.00 0.00 O ATOM 567 OE2 GLU A 38 1.429 -12.475 6.562 1.00 0.00 O ATOM 0 H GLU A 38 6.137 -10.223 4.757 1.00 0.00 H new ATOM 0 HA GLU A 38 4.267 -9.574 3.724 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.499 -9.938 6.603 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.302 -9.241 5.530 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.824 -11.267 3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.585 -11.971 5.388 1.00 0.00 H new ATOM 574 N VAL A 39 5.031 -6.984 4.104 1.00 0.00 N ATOM 575 CA VAL A 39 4.952 -5.531 4.012 1.00 0.00 C ATOM 576 C VAL A 39 5.152 -5.060 2.576 1.00 0.00 C ATOM 577 O VAL A 39 5.354 -5.868 1.669 1.00 0.00 O ATOM 578 CB VAL A 39 6.002 -4.855 4.913 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.157 -5.619 6.220 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.336 -4.747 4.189 1.00 0.00 C ATOM 0 H VAL A 39 5.851 -7.391 3.653 1.00 0.00 H new ATOM 0 HA VAL A 39 3.956 -5.245 4.350 1.00 0.00 H new ATOM 0 HB VAL A 39 5.658 -3.847 5.147 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.903 -5.126 6.843 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.202 -5.639 6.745 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.477 -6.639 6.009 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.066 -4.267 4.841 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.687 -5.744 3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.212 -4.153 3.284 1.00 0.00 H new ATOM 590 N CYS A 40 5.093 -3.748 2.377 1.00 0.00 N ATOM 591 CA CYS A 40 5.267 -3.168 1.050 1.00 0.00 C ATOM 592 C CYS A 40 5.870 -1.770 1.142 1.00 0.00 C ATOM 593 O CYS A 40 5.283 -0.867 1.739 1.00 0.00 O ATOM 594 CB CYS A 40 3.926 -3.110 0.316 1.00 0.00 C ATOM 595 SG CYS A 40 3.199 -4.731 -0.022 1.00 0.00 S ATOM 0 H CYS A 40 4.926 -3.066 3.117 1.00 0.00 H new ATOM 0 HA CYS A 40 5.953 -3.804 0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.224 -2.525 0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.063 -2.581 -0.627 1.00 0.00 H new ATOM 0 HG CYS A 40 2.995 -5.357 1.099 1.00 0.00 H new ATOM 601 N LEU A 41 7.047 -1.599 0.550 1.00 0.00 N ATOM 602 CA LEU A 41 7.732 -0.312 0.566 1.00 0.00 C ATOM 603 C LEU A 41 7.036 0.687 -0.353 1.00 0.00 C ATOM 604 O LEU A 41 7.128 0.590 -1.577 1.00 0.00 O ATOM 605 CB LEU A 41 9.191 -0.482 0.140 1.00 0.00 C ATOM 606 CG LEU A 41 10.108 0.716 0.390 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.744 0.624 1.768 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.178 0.802 -0.689 1.00 0.00 C ATOM 0 H LEU A 41 7.547 -2.336 0.053 1.00 0.00 H new ATOM 0 HA LEU A 41 7.700 0.075 1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.603 -1.345 0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.213 -0.715 -0.925 1.00 0.00 H new ATOM 0 HG LEU A 41 9.506 1.624 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.393 1.485 1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.964 0.612 2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.332 -0.291 1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.822 1.660 -0.496 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.776 -0.109 -0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.704 0.917 -1.664 1.00 0.00 H new ATOM 620 N VAL A 42 6.340 1.649 0.246 1.00 0.00 N ATOM 621 CA VAL A 42 5.631 2.668 -0.519 1.00 0.00 C ATOM 622 C VAL A 42 6.359 4.006 -0.459 1.00 0.00 C ATOM 623 O VAL A 42 7.056 4.301 0.512 1.00 0.00 O ATOM 624 CB VAL A 42 4.191 2.856 -0.003 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.458 3.898 -0.834 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.444 1.531 -0.014 1.00 0.00 C ATOM 0 H VAL A 42 6.252 1.744 1.258 1.00 0.00 H new ATOM 0 HA VAL A 42 5.597 2.322 -1.552 1.00 0.00 H new ATOM 0 HB VAL A 42 4.236 3.213 1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.443 4.017 -0.455 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.984 4.851 -0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.421 3.574 -1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.429 1.682 0.353 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.407 1.142 -1.032 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.960 0.817 0.628 1.00 0.00 H new ATOM 636 N GLN A 43 6.192 4.812 -1.502 1.00 0.00 N ATOM 637 CA GLN A 43 6.834 6.119 -1.568 1.00 0.00 C ATOM 638 C GLN A 43 5.811 7.237 -1.403 1.00 0.00 C ATOM 639 O GLN A 43 4.670 7.120 -1.850 1.00 0.00 O ATOM 640 CB GLN A 43 7.574 6.281 -2.897 1.00 0.00 C ATOM 641 CG GLN A 43 8.025 7.706 -3.172 1.00 0.00 C ATOM 642 CD GLN A 43 8.473 7.910 -4.606 1.00 0.00 C ATOM 643 OE1 GLN A 43 9.638 7.693 -4.942 1.00 0.00 O ATOM 644 NE2 GLN A 43 7.548 8.329 -5.462 1.00 0.00 N ATOM 0 H GLN A 43 5.617 4.583 -2.313 1.00 0.00 H new ATOM 0 HA GLN A 43 7.552 6.185 -0.750 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.445 5.626 -2.900 1.00 0.00 H new ATOM 0 HB3 GLN A 43 6.924 5.951 -3.708 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.207 8.391 -2.950 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.845 7.960 -2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 43 6.594 8.496 -5.141 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.791 8.483 -6.441 1.00 0.00 H new ATOM 653 N PHE A 44 6.226 8.322 -0.757 1.00 0.00 N ATOM 654 CA PHE A 44 5.345 9.462 -0.531 1.00 0.00 C ATOM 655 C PHE A 44 5.760 10.650 -1.393 1.00 0.00 C ATOM 656 O PHE A 44 6.937 10.817 -1.712 1.00 0.00 O ATOM 657 CB PHE A 44 5.359 9.860 0.946 1.00 0.00 C ATOM 658 CG PHE A 44 4.971 8.742 1.872 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.929 7.887 1.549 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.648 8.546 3.064 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.570 6.859 2.399 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.293 7.519 3.918 1.00 0.00 C ATOM 663 CZ PHE A 44 4.253 6.673 3.585 1.00 0.00 C ATOM 0 H PHE A 44 7.167 8.436 -0.381 1.00 0.00 H new ATOM 0 HA PHE A 44 4.334 9.168 -0.811 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.357 10.210 1.210 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.677 10.698 1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.392 8.026 0.622 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.463 9.203 3.329 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.755 6.201 2.136 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.828 7.378 4.845 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.975 5.869 4.250 1.00 0.00 H new ATOM 673 N GLU A 45 4.785 11.472 -1.768 1.00 0.00 N ATOM 674 CA GLU A 45 5.049 12.644 -2.595 1.00 0.00 C ATOM 675 C GLU A 45 6.296 13.380 -2.112 1.00 0.00 C ATOM 676 O GLU A 45 6.936 14.105 -2.874 1.00 0.00 O ATOM 677 CB GLU A 45 3.846 13.589 -2.578 1.00 0.00 C ATOM 678 CG GLU A 45 2.596 12.996 -3.205 1.00 0.00 C ATOM 679 CD GLU A 45 2.550 13.189 -4.709 1.00 0.00 C ATOM 680 OE1 GLU A 45 2.299 14.328 -5.153 1.00 0.00 O ATOM 681 OE2 GLU A 45 2.765 12.200 -5.440 1.00 0.00 O ATOM 0 H GLU A 45 3.805 11.348 -1.512 1.00 0.00 H new ATOM 0 HA GLU A 45 5.221 12.306 -3.617 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.628 13.867 -1.547 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.107 14.506 -3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.550 11.931 -2.978 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.716 13.456 -2.756 1.00 0.00 H new ATOM 688 N ASP A 46 6.634 13.188 -0.842 1.00 0.00 N ATOM 689 CA ASP A 46 7.804 13.833 -0.256 1.00 0.00 C ATOM 690 C ASP A 46 9.034 12.939 -0.376 1.00 0.00 C ATOM 691 O ASP A 46 9.781 12.761 0.586 1.00 0.00 O ATOM 692 CB ASP A 46 7.545 14.171 1.213 1.00 0.00 C ATOM 693 CG ASP A 46 8.450 15.276 1.721 1.00 0.00 C ATOM 694 OD1 ASP A 46 8.515 16.337 1.067 1.00 0.00 O ATOM 695 OD2 ASP A 46 9.094 15.078 2.773 1.00 0.00 O ATOM 0 H ASP A 46 6.115 12.591 -0.198 1.00 0.00 H new ATOM 0 HA ASP A 46 7.993 14.756 -0.805 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.505 14.472 1.336 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.692 13.277 1.820 1.00 0.00 H new ATOM 700 N ASP A 47 9.237 12.378 -1.563 1.00 0.00 N ATOM 701 CA ASP A 47 10.377 11.502 -1.809 1.00 0.00 C ATOM 702 C ASP A 47 10.697 10.666 -0.573 1.00 0.00 C ATOM 703 O ASP A 47 11.853 10.322 -0.327 1.00 0.00 O ATOM 704 CB ASP A 47 11.601 12.324 -2.216 1.00 0.00 C ATOM 705 CG ASP A 47 11.769 13.569 -1.368 1.00 0.00 C ATOM 706 OD1 ASP A 47 12.207 13.441 -0.206 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.463 14.673 -1.867 1.00 0.00 O ATOM 0 H ASP A 47 8.628 12.514 -2.370 1.00 0.00 H new ATOM 0 HA ASP A 47 10.116 10.827 -2.624 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.495 11.706 -2.131 1.00 0.00 H new ATOM 0 HB3 ASP A 47 11.511 12.611 -3.264 1.00 0.00 H new ATOM 712 N SER A 48 9.666 10.345 0.201 1.00 0.00 N ATOM 713 CA SER A 48 9.838 9.555 1.414 1.00 0.00 C ATOM 714 C SER A 48 9.383 8.115 1.194 1.00 0.00 C ATOM 715 O SER A 48 8.187 7.825 1.197 1.00 0.00 O ATOM 716 CB SER A 48 9.054 10.178 2.570 1.00 0.00 C ATOM 717 OG SER A 48 9.363 9.543 3.798 1.00 0.00 O ATOM 0 H SER A 48 8.703 10.620 0.010 1.00 0.00 H new ATOM 0 HA SER A 48 10.899 9.548 1.666 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.285 11.241 2.639 1.00 0.00 H new ATOM 0 HB3 SER A 48 7.985 10.096 2.374 1.00 0.00 H new ATOM 0 HG SER A 48 8.850 9.961 4.521 1.00 0.00 H new ATOM 723 N GLN A 49 10.345 7.219 1.004 1.00 0.00 N ATOM 724 CA GLN A 49 10.044 5.810 0.781 1.00 0.00 C ATOM 725 C GLN A 49 10.361 4.983 2.022 1.00 0.00 C ATOM 726 O GLN A 49 11.512 4.903 2.451 1.00 0.00 O ATOM 727 CB GLN A 49 10.836 5.280 -0.415 1.00 0.00 C ATOM 728 CG GLN A 49 11.107 6.331 -1.480 1.00 0.00 C ATOM 729 CD GLN A 49 12.173 5.901 -2.467 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.515 4.721 -2.555 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.707 6.858 -3.218 1.00 0.00 N ATOM 0 H GLN A 49 11.340 7.443 1.000 1.00 0.00 H new ATOM 0 HA GLN A 49 8.978 5.721 0.570 1.00 0.00 H new ATOM 0 HB2 GLN A 49 11.786 4.879 -0.062 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.288 4.452 -0.865 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.183 6.543 -2.018 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.416 7.259 -0.999 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.394 7.823 -3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.430 6.628 -3.900 1.00 0.00 H new ATOM 740 N PHE A 50 9.331 4.369 2.596 1.00 0.00 N ATOM 741 CA PHE A 50 9.500 3.548 3.790 1.00 0.00 C ATOM 742 C PHE A 50 8.769 2.217 3.642 1.00 0.00 C ATOM 743 O PHE A 50 8.135 1.954 2.620 1.00 0.00 O ATOM 744 CB PHE A 50 8.983 4.292 5.023 1.00 0.00 C ATOM 745 CG PHE A 50 9.610 3.830 6.308 1.00 0.00 C ATOM 746 CD1 PHE A 50 10.913 4.180 6.624 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.895 3.047 7.200 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.491 3.756 7.805 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.469 2.620 8.383 1.00 0.00 C ATOM 750 CZ PHE A 50 10.768 2.976 8.686 1.00 0.00 C ATOM 0 H PHE A 50 8.372 4.424 2.254 1.00 0.00 H new ATOM 0 HA PHE A 50 10.564 3.347 3.915 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.171 5.359 4.899 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.903 4.164 5.088 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.483 4.791 5.940 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.878 2.767 6.968 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.508 4.034 8.039 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.902 2.009 9.069 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.218 2.645 9.610 1.00 0.00 H new ATOM 760 N LEU A 51 8.863 1.380 4.670 1.00 0.00 N ATOM 761 CA LEU A 51 8.212 0.075 4.656 1.00 0.00 C ATOM 762 C LEU A 51 6.814 0.157 5.262 1.00 0.00 C ATOM 763 O LEU A 51 6.658 0.385 6.461 1.00 0.00 O ATOM 764 CB LEU A 51 9.053 -0.945 5.425 1.00 0.00 C ATOM 765 CG LEU A 51 10.160 -1.638 4.629 1.00 0.00 C ATOM 766 CD1 LEU A 51 10.983 -2.542 5.534 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.569 -2.433 3.474 1.00 0.00 C ATOM 0 H LEU A 51 9.384 1.582 5.523 1.00 0.00 H new ATOM 0 HA LEU A 51 8.121 -0.246 3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.507 -0.442 6.279 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.386 -1.710 5.823 1.00 0.00 H new ATOM 0 HG LEU A 51 10.818 -0.873 4.218 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.766 -3.026 4.950 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.437 -1.947 6.327 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.337 -3.301 5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.371 -2.919 2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.887 -3.189 3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.024 -1.761 2.811 1.00 0.00 H new ATOM 779 N VAL A 52 5.800 -0.032 4.424 1.00 0.00 N ATOM 780 CA VAL A 52 4.415 0.017 4.877 1.00 0.00 C ATOM 781 C VAL A 52 3.792 -1.374 4.895 1.00 0.00 C ATOM 782 O VAL A 52 3.712 -2.044 3.864 1.00 0.00 O ATOM 783 CB VAL A 52 3.564 0.936 3.980 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.136 1.015 4.498 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.186 2.322 3.896 1.00 0.00 C ATOM 0 H VAL A 52 5.912 -0.220 3.428 1.00 0.00 H new ATOM 0 HA VAL A 52 4.428 0.419 5.890 1.00 0.00 H new ATOM 0 HB VAL A 52 3.538 0.512 2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.550 1.669 3.852 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.695 0.018 4.502 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.138 1.415 5.512 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.572 2.958 3.258 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.244 2.756 4.894 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.189 2.246 3.475 1.00 0.00 H new ATOM 795 N LEU A 53 3.352 -1.804 6.072 1.00 0.00 N ATOM 796 CA LEU A 53 2.735 -3.117 6.225 1.00 0.00 C ATOM 797 C LEU A 53 1.702 -3.364 5.131 1.00 0.00 C ATOM 798 O LEU A 53 1.343 -2.453 4.386 1.00 0.00 O ATOM 799 CB LEU A 53 2.077 -3.236 7.601 1.00 0.00 C ATOM 800 CG LEU A 53 3.001 -3.051 8.805 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.193 -2.738 10.055 1.00 0.00 C ATOM 802 CD2 LEU A 53 3.856 -4.292 9.017 1.00 0.00 C ATOM 0 H LEU A 53 3.411 -1.263 6.935 1.00 0.00 H new ATOM 0 HA LEU A 53 3.517 -3.871 6.137 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.278 -2.497 7.665 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.610 -4.218 7.674 1.00 0.00 H new ATOM 0 HG LEU A 53 3.663 -2.208 8.605 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.867 -2.610 10.902 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.625 -1.820 9.901 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.506 -3.559 10.260 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.507 -4.142 9.878 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.211 -5.152 9.195 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.463 -4.472 8.130 1.00 0.00 H new ATOM 814 N TRP A 54 1.226 -4.601 5.043 1.00 0.00 N ATOM 815 CA TRP A 54 0.231 -4.967 4.042 1.00 0.00 C ATOM 816 C TRP A 54 -1.150 -4.453 4.433 1.00 0.00 C ATOM 817 O TRP A 54 -1.875 -3.900 3.605 1.00 0.00 O ATOM 818 CB TRP A 54 0.191 -6.486 3.864 1.00 0.00 C ATOM 819 CG TRP A 54 1.269 -7.007 2.962 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.331 -6.306 2.465 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.389 -8.338 2.450 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.104 -7.122 1.674 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.548 -8.374 1.649 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.632 -9.504 2.590 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.964 -9.529 0.993 1.00 0.00 C ATOM 826 CZ3 TRP A 54 1.046 -10.650 1.938 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.203 -10.656 1.148 1.00 0.00 C ATOM 0 H TRP A 54 1.513 -5.367 5.652 1.00 0.00 H new ATOM 0 HA TRP A 54 0.516 -4.504 3.097 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.283 -6.962 4.840 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.780 -6.772 3.460 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.533 -5.264 2.664 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.954 -6.841 1.185 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.261 -9.510 3.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.855 -9.536 0.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.468 -11.557 2.039 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.500 -11.568 0.652 1.00 0.00 H new ATOM 838 N LYS A 55 -1.509 -4.638 5.698 1.00 0.00 N ATOM 839 CA LYS A 55 -2.803 -4.191 6.200 1.00 0.00 C ATOM 840 C LYS A 55 -2.895 -2.668 6.191 1.00 0.00 C ATOM 841 O LYS A 55 -3.812 -2.096 5.602 1.00 0.00 O ATOM 842 CB LYS A 55 -3.033 -4.717 7.619 1.00 0.00 C ATOM 843 CG LYS A 55 -1.930 -4.340 8.593 1.00 0.00 C ATOM 844 CD LYS A 55 -1.774 -5.382 9.688 1.00 0.00 C ATOM 845 CE LYS A 55 -0.625 -5.037 10.625 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.320 -6.154 11.562 1.00 0.00 N ATOM 0 H LYS A 55 -0.922 -5.095 6.396 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.576 -4.588 5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.982 -4.332 7.991 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.121 -5.803 7.585 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.988 -4.233 8.054 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.153 -3.371 9.040 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.700 -5.455 10.258 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.598 -6.360 9.239 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.263 -4.801 10.039 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.877 -4.143 11.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.468 -5.881 12.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.160 -6.362 12.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.055 -7.000 11.019 1.00 0.00 H new ATOM 860 N ASP A 56 -1.938 -2.019 6.844 1.00 0.00 N ATOM 861 CA ASP A 56 -1.909 -0.562 6.909 1.00 0.00 C ATOM 862 C ASP A 56 -2.253 0.048 5.554 1.00 0.00 C ATOM 863 O ASP A 56 -2.905 1.091 5.480 1.00 0.00 O ATOM 864 CB ASP A 56 -0.532 -0.078 7.365 1.00 0.00 C ATOM 865 CG ASP A 56 -0.141 -0.636 8.720 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.472 -1.809 8.996 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.495 0.099 9.503 1.00 0.00 O ATOM 0 H ASP A 56 -1.172 -2.478 7.336 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.657 -0.240 7.634 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.215 -0.369 6.626 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.529 1.011 7.409 1.00 0.00 H new ATOM 872 N ILE A 57 -1.811 -0.606 4.486 1.00 0.00 N ATOM 873 CA ILE A 57 -2.072 -0.127 3.134 1.00 0.00 C ATOM 874 C ILE A 57 -3.540 -0.308 2.762 1.00 0.00 C ATOM 875 O ILE A 57 -4.128 -1.361 3.007 1.00 0.00 O ATOM 876 CB ILE A 57 -1.198 -0.859 2.099 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.285 -0.648 2.411 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.523 -0.374 0.694 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.177 -1.750 1.882 1.00 0.00 C ATOM 0 H ILE A 57 -1.270 -1.470 4.530 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.824 0.934 3.121 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.413 -1.926 2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.606 0.303 1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.414 -0.574 3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.897 -0.901 -0.027 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.573 -0.570 0.475 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.332 0.697 0.626 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.214 -1.534 2.140 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.883 -2.701 2.326 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.078 -1.810 0.798 1.00 0.00 H new ATOM 891 N SER A 58 -4.125 0.726 2.166 1.00 0.00 N ATOM 892 CA SER A 58 -5.525 0.684 1.761 1.00 0.00 C ATOM 893 C SER A 58 -5.652 0.716 0.241 1.00 0.00 C ATOM 894 O SER A 58 -4.872 1.362 -0.459 1.00 0.00 O ATOM 895 CB SER A 58 -6.291 1.858 2.373 1.00 0.00 C ATOM 896 OG SER A 58 -6.762 1.538 3.671 1.00 0.00 O ATOM 0 H SER A 58 -3.651 1.604 1.953 1.00 0.00 H new ATOM 0 HA SER A 58 -5.955 -0.249 2.125 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.643 2.733 2.423 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.132 2.121 1.732 1.00 0.00 H new ATOM 0 HG SER A 58 -7.247 2.305 4.041 1.00 0.00 H new ATOM 902 N PRO A 59 -6.658 0.001 -0.284 1.00 0.00 N ATOM 903 CA PRO A 59 -6.912 -0.069 -1.726 1.00 0.00 C ATOM 904 C PRO A 59 -7.427 1.252 -2.288 1.00 0.00 C ATOM 905 O PRO A 59 -8.487 1.735 -1.892 1.00 0.00 O ATOM 906 CB PRO A 59 -7.984 -1.155 -1.845 1.00 0.00 C ATOM 907 CG PRO A 59 -8.675 -1.151 -0.525 1.00 0.00 C ATOM 908 CD PRO A 59 -7.626 -0.794 0.491 1.00 0.00 C ATOM 0 HA PRO A 59 -6.004 -0.284 -2.290 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.679 -0.938 -2.656 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.540 -2.128 -2.057 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.491 -0.428 -0.514 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.111 -2.127 -0.310 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.046 -0.221 1.318 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.164 -1.683 0.921 1.00 0.00 H new