USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 218 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 447 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 GLN : amide:sc= -0.104 X(o=-0.1,f=-0.25) USER MOD Single : A 454 TYR OH : rot 180:sc= 0 USER MOD Single : A 464 SER OG : rot 180:sc= 0 USER MOD Single : A 467 TYR OH : rot 180:sc= 0 USER MOD Single : A 471 LYS NZ :NH3+ -158:sc= -0.103 (180deg=-0.689) USER MOD Single : A 472 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 446 19.135 0.720 -20.085 1.00 1.00 C HETATM 2 O ACE A 446 19.502 1.650 -19.366 1.00 1.00 O HETATM 3 CH3 ACE A 446 19.917 0.351 -21.342 1.00 1.00 C HETATM 0 H1 ACE A 446 20.267 -0.678 -21.264 1.00 1.00 H new HETATM 0 H2 ACE A 446 19.271 0.450 -22.214 1.00 1.00 H new HETATM 0 H3 ACE A 446 20.773 1.018 -21.447 1.00 1.00 H new ATOM 7 N LYS A 447 18.059 -0.014 -19.826 1.00 1.00 N ATOM 8 CA LYS A 447 17.232 0.245 -18.653 1.00 1.00 C ATOM 9 C LYS A 447 17.531 -0.768 -17.553 1.00 1.00 C ATOM 10 O LYS A 447 17.652 -0.410 -16.382 1.00 1.00 O ATOM 11 CB LYS A 447 15.751 0.169 -19.030 1.00 1.00 C ATOM 12 CG LYS A 447 14.901 0.678 -17.864 1.00 1.00 C ATOM 13 CD LYS A 447 13.418 0.501 -18.198 1.00 1.00 C ATOM 14 CE LYS A 447 12.948 -0.874 -17.722 1.00 1.00 C ATOM 15 NZ LYS A 447 11.793 -1.318 -18.552 1.00 1.00 N ATOM 0 H LYS A 447 17.740 -0.788 -20.408 1.00 1.00 H new ATOM 0 HA LYS A 447 17.462 1.245 -18.284 1.00 1.00 H new ATOM 0 HB2 LYS A 447 15.560 0.767 -19.921 1.00 1.00 H new ATOM 0 HB3 LYS A 447 15.478 -0.858 -19.271 1.00 1.00 H new ATOM 0 HG2 LYS A 447 15.148 0.131 -16.954 1.00 1.00 H new ATOM 0 HG3 LYS A 447 15.119 1.729 -17.673 1.00 1.00 H new ATOM 0 HD2 LYS A 447 12.830 1.284 -17.718 1.00 1.00 H new ATOM 0 HD3 LYS A 447 13.262 0.598 -19.272 1.00 1.00 H new ATOM 0 HE2 LYS A 447 13.762 -1.595 -17.797 1.00 1.00 H new ATOM 0 HE3 LYS A 447 12.659 -0.828 -16.672 1.00 1.00 H new ATOM 0 HZ1 LYS A 447 11.473 -2.253 -18.229 1.00 1.00 H new ATOM 0 HZ2 LYS A 447 11.015 -0.634 -18.458 1.00 1.00 H new ATOM 0 HZ3 LYS A 447 12.084 -1.377 -19.549 1.00 1.00 H new ATOM 29 N ASP A 448 17.650 -2.034 -17.938 1.00 1.00 N ATOM 30 CA ASP A 448 17.936 -3.091 -16.975 1.00 1.00 C ATOM 31 C ASP A 448 19.233 -2.799 -16.227 1.00 1.00 C ATOM 32 O ASP A 448 19.526 -3.418 -15.206 1.00 1.00 O ATOM 33 CB ASP A 448 18.053 -4.436 -17.696 1.00 1.00 C ATOM 34 CG ASP A 448 19.381 -4.517 -18.438 1.00 1.00 C ATOM 35 OD1 ASP A 448 19.784 -3.515 -19.003 1.00 1.00 O ATOM 36 OD2 ASP A 448 19.979 -5.581 -18.430 1.00 1.00 O ATOM 0 H ASP A 448 17.554 -2.352 -18.902 1.00 1.00 H new ATOM 0 HA ASP A 448 17.117 -3.133 -16.257 1.00 1.00 H new ATOM 0 HB2 ASP A 448 17.979 -5.251 -16.976 1.00 1.00 H new ATOM 0 HB3 ASP A 448 17.227 -4.555 -18.398 1.00 1.00 H new ATOM 41 N GLN A 449 20.008 -1.851 -16.745 1.00 1.00 N ATOM 42 CA GLN A 449 21.273 -1.485 -16.118 1.00 1.00 C ATOM 43 C GLN A 449 21.053 -0.404 -15.063 1.00 1.00 C ATOM 44 O GLN A 449 21.964 -0.070 -14.305 1.00 1.00 O ATOM 45 CB GLN A 449 22.253 -0.975 -17.177 1.00 1.00 C ATOM 46 CG GLN A 449 23.007 -2.159 -17.786 1.00 1.00 C ATOM 47 CD GLN A 449 24.091 -2.634 -16.824 1.00 1.00 C ATOM 48 OE1 GLN A 449 23.900 -3.618 -16.109 1.00 1.00 O ATOM 49 NE2 GLN A 449 25.225 -1.991 -16.764 1.00 1.00 N ATOM 0 H GLN A 449 19.785 -1.326 -17.591 1.00 1.00 H new ATOM 0 HA GLN A 449 21.688 -2.370 -15.636 1.00 1.00 H new ATOM 0 HB2 GLN A 449 21.715 -0.434 -17.955 1.00 1.00 H new ATOM 0 HB3 GLN A 449 22.957 -0.273 -16.729 1.00 1.00 H new ATOM 0 HG2 GLN A 449 22.314 -2.973 -17.997 1.00 1.00 H new ATOM 0 HG3 GLN A 449 23.454 -1.867 -18.736 1.00 1.00 H new ATOM 0 HE21 GLN A 449 25.381 -1.176 -17.357 1.00 1.00 H new ATOM 0 HE22 GLN A 449 25.955 -2.303 -16.124 1.00 1.00 H new ATOM 58 N PHE A 450 19.840 0.137 -15.022 1.00 1.00 N ATOM 59 CA PHE A 450 19.511 1.180 -14.056 1.00 1.00 C ATOM 60 C PHE A 450 18.962 0.564 -12.773 1.00 1.00 C ATOM 61 O PHE A 450 19.374 0.929 -11.672 1.00 1.00 O ATOM 62 CB PHE A 450 18.475 2.135 -14.650 1.00 1.00 C ATOM 63 CG PHE A 450 19.088 3.504 -14.814 1.00 1.00 C ATOM 64 CD1 PHE A 450 19.300 4.316 -13.693 1.00 1.00 C ATOM 65 CD2 PHE A 450 19.445 3.963 -16.087 1.00 1.00 C ATOM 66 CE1 PHE A 450 19.867 5.587 -13.845 1.00 1.00 C ATOM 67 CE2 PHE A 450 20.013 5.234 -16.239 1.00 1.00 C ATOM 68 CZ PHE A 450 20.224 6.045 -15.118 1.00 1.00 C ATOM 0 H PHE A 450 19.073 -0.127 -15.641 1.00 1.00 H new ATOM 0 HA PHE A 450 20.420 1.733 -13.821 1.00 1.00 H new ATOM 0 HB2 PHE A 450 18.131 1.761 -15.614 1.00 1.00 H new ATOM 0 HB3 PHE A 450 17.602 2.191 -14.000 1.00 1.00 H new ATOM 0 HD1 PHE A 450 19.026 3.961 -12.710 1.00 1.00 H new ATOM 0 HD2 PHE A 450 19.282 3.337 -16.952 1.00 1.00 H new ATOM 0 HE1 PHE A 450 20.029 6.214 -12.980 1.00 1.00 H new ATOM 0 HE2 PHE A 450 20.288 5.588 -17.221 1.00 1.00 H new ATOM 0 HZ PHE A 450 20.663 7.025 -15.236 1.00 1.00 H new ATOM 78 N ILE A 451 18.029 -0.369 -12.925 1.00 1.00 N ATOM 79 CA ILE A 451 17.428 -1.030 -11.774 1.00 1.00 C ATOM 80 C ILE A 451 18.469 -1.848 -11.019 1.00 1.00 C ATOM 81 O ILE A 451 18.687 -1.642 -9.825 1.00 1.00 O ATOM 82 CB ILE A 451 16.292 -1.944 -12.233 1.00 1.00 C ATOM 83 CG1 ILE A 451 15.197 -1.107 -12.898 1.00 1.00 C ATOM 84 CG2 ILE A 451 15.707 -2.678 -11.026 1.00 1.00 C ATOM 85 CD1 ILE A 451 15.105 -1.470 -14.381 1.00 1.00 C ATOM 0 H ILE A 451 17.674 -0.683 -13.828 1.00 1.00 H new ATOM 0 HA ILE A 451 17.032 -0.265 -11.106 1.00 1.00 H new ATOM 0 HB ILE A 451 16.679 -2.670 -12.948 1.00 1.00 H new ATOM 0 HG12 ILE A 451 14.240 -1.287 -12.409 1.00 1.00 H new ATOM 0 HG13 ILE A 451 15.418 -0.045 -12.786 1.00 1.00 H new ATOM 0 HG21 ILE A 451 14.897 -3.330 -11.354 1.00 1.00 H new ATOM 0 HG22 ILE A 451 16.485 -3.277 -10.552 1.00 1.00 H new ATOM 0 HG23 ILE A 451 15.321 -1.952 -10.310 1.00 1.00 H new ATOM 0 HD11 ILE A 451 14.325 -0.873 -14.854 1.00 1.00 H new ATOM 0 HD12 ILE A 451 16.060 -1.267 -14.865 1.00 1.00 H new ATOM 0 HD13 ILE A 451 14.864 -2.528 -14.482 1.00 1.00 H new ATOM 97 N ILE A 452 19.111 -2.775 -11.721 1.00 1.00 N ATOM 98 CA ILE A 452 20.127 -3.617 -11.101 1.00 1.00 C ATOM 99 C ILE A 452 21.090 -2.769 -10.281 1.00 1.00 C ATOM 100 O ILE A 452 21.644 -3.231 -9.282 1.00 1.00 O ATOM 101 CB ILE A 452 20.902 -4.379 -12.178 1.00 1.00 C ATOM 102 CG1 ILE A 452 21.869 -5.359 -11.510 1.00 1.00 C ATOM 103 CG2 ILE A 452 21.693 -3.389 -13.036 1.00 1.00 C ATOM 104 CD1 ILE A 452 22.454 -6.300 -12.567 1.00 1.00 C ATOM 0 H ILE A 452 18.948 -2.962 -12.710 1.00 1.00 H new ATOM 0 HA ILE A 452 19.632 -4.329 -10.440 1.00 1.00 H new ATOM 0 HB ILE A 452 20.203 -4.928 -12.809 1.00 1.00 H new ATOM 0 HG12 ILE A 452 22.670 -4.813 -11.011 1.00 1.00 H new ATOM 0 HG13 ILE A 452 21.349 -5.934 -10.744 1.00 1.00 H new ATOM 0 HG21 ILE A 452 22.245 -3.932 -13.803 1.00 1.00 H new ATOM 0 HG22 ILE A 452 21.006 -2.689 -13.511 1.00 1.00 H new ATOM 0 HG23 ILE A 452 22.393 -2.840 -12.406 1.00 1.00 H new ATOM 0 HD11 ILE A 452 23.143 -6.998 -12.091 1.00 1.00 H new ATOM 0 HD12 ILE A 452 21.648 -6.855 -13.046 1.00 1.00 H new ATOM 0 HD13 ILE A 452 22.989 -5.717 -13.317 1.00 1.00 H new ATOM 116 N ALA A 453 21.286 -1.526 -10.707 1.00 1.00 N ATOM 117 CA ALA A 453 22.183 -0.619 -10.002 1.00 1.00 C ATOM 118 C ALA A 453 21.558 -0.171 -8.684 1.00 1.00 C ATOM 119 O ALA A 453 22.257 0.040 -7.693 1.00 1.00 O ATOM 120 CB ALA A 453 22.478 0.604 -10.871 1.00 1.00 C ATOM 0 H ALA A 453 20.839 -1.126 -11.532 1.00 1.00 H new ATOM 0 HA ALA A 453 23.114 -1.146 -9.791 1.00 1.00 H new ATOM 0 HB1 ALA A 453 23.149 1.277 -10.337 1.00 1.00 H new ATOM 0 HB2 ALA A 453 22.949 0.285 -11.801 1.00 1.00 H new ATOM 0 HB3 ALA A 453 21.547 1.124 -11.096 1.00 1.00 H new ATOM 126 N TYR A 454 20.236 -0.030 -8.682 1.00 1.00 N ATOM 127 CA TYR A 454 19.525 0.391 -7.481 1.00 1.00 C ATOM 128 C TYR A 454 19.407 -0.769 -6.497 1.00 1.00 C ATOM 129 O TYR A 454 19.813 -0.659 -5.342 1.00 1.00 O ATOM 130 CB TYR A 454 18.128 0.896 -7.849 1.00 1.00 C ATOM 131 CG TYR A 454 18.178 2.387 -8.081 1.00 1.00 C ATOM 132 CD1 TYR A 454 19.096 2.923 -8.990 1.00 1.00 C ATOM 133 CD2 TYR A 454 17.306 3.234 -7.386 1.00 1.00 C ATOM 134 CE1 TYR A 454 19.145 4.306 -9.206 1.00 1.00 C ATOM 135 CE2 TYR A 454 17.353 4.618 -7.602 1.00 1.00 C ATOM 136 CZ TYR A 454 18.273 5.153 -8.511 1.00 1.00 C ATOM 137 OH TYR A 454 18.319 6.515 -8.725 1.00 1.00 O ATOM 0 H TYR A 454 19.640 -0.200 -9.492 1.00 1.00 H new ATOM 0 HA TYR A 454 20.088 1.197 -7.011 1.00 1.00 H new ATOM 0 HB2 TYR A 454 17.771 0.389 -8.745 1.00 1.00 H new ATOM 0 HB3 TYR A 454 17.424 0.665 -7.050 1.00 1.00 H new ATOM 0 HD1 TYR A 454 19.768 2.269 -9.526 1.00 1.00 H new ATOM 0 HD2 TYR A 454 16.597 2.821 -6.684 1.00 1.00 H new ATOM 0 HE1 TYR A 454 19.855 4.719 -9.908 1.00 1.00 H new ATOM 0 HE2 TYR A 454 16.680 5.271 -7.067 1.00 1.00 H new ATOM 0 HH TYR A 454 17.647 6.957 -8.165 1.00 1.00 H new ATOM 147 N GLY A 455 18.846 -1.880 -6.968 1.00 1.00 N ATOM 148 CA GLY A 455 18.679 -3.057 -6.122 1.00 1.00 C ATOM 149 C GLY A 455 17.289 -3.660 -6.296 1.00 1.00 C ATOM 150 O GLY A 455 16.699 -4.163 -5.339 1.00 1.00 O ATOM 0 H GLY A 455 18.502 -1.989 -7.922 1.00 1.00 H new ATOM 0 HA2 GLY A 455 19.436 -3.800 -6.373 1.00 1.00 H new ATOM 0 HA3 GLY A 455 18.833 -2.784 -5.078 1.00 1.00 H new ATOM 154 N GLY A 456 16.772 -3.611 -7.519 1.00 1.00 N ATOM 155 CA GLY A 456 15.450 -4.159 -7.799 1.00 1.00 C ATOM 156 C GLY A 456 14.471 -3.820 -6.681 1.00 1.00 C ATOM 157 O GLY A 456 13.519 -4.561 -6.432 1.00 1.00 O ATOM 0 H GLY A 456 17.243 -3.201 -8.326 1.00 1.00 H new ATOM 0 HA2 GLY A 456 15.080 -3.761 -8.744 1.00 1.00 H new ATOM 0 HA3 GLY A 456 15.517 -5.241 -7.913 1.00 1.00 H new ATOM 161 N LEU A 457 14.709 -2.698 -6.010 1.00 1.00 N ATOM 162 CA LEU A 457 13.839 -2.273 -4.920 1.00 1.00 C ATOM 163 C LEU A 457 12.579 -1.611 -5.467 1.00 1.00 C ATOM 164 O LEU A 457 11.536 -1.607 -4.813 1.00 1.00 O ATOM 165 CB LEU A 457 14.581 -1.291 -4.012 1.00 1.00 C ATOM 166 CG LEU A 457 14.970 -0.050 -4.816 1.00 1.00 C ATOM 167 CD1 LEU A 457 14.077 1.123 -4.409 1.00 1.00 C ATOM 168 CD2 LEU A 457 16.432 0.301 -4.531 1.00 1.00 C ATOM 0 H LEU A 457 15.491 -2.071 -6.200 1.00 1.00 H new ATOM 0 HA LEU A 457 13.552 -3.153 -4.345 1.00 1.00 H new ATOM 0 HB2 LEU A 457 13.949 -1.009 -3.170 1.00 1.00 H new ATOM 0 HB3 LEU A 457 15.472 -1.763 -3.598 1.00 1.00 H new ATOM 0 HG LEU A 457 14.843 -0.251 -5.880 1.00 1.00 H new ATOM 0 HD11 LEU A 457 14.355 2.008 -4.982 1.00 1.00 H new ATOM 0 HD12 LEU A 457 13.035 0.873 -4.609 1.00 1.00 H new ATOM 0 HD13 LEU A 457 14.204 1.325 -3.346 1.00 1.00 H new ATOM 0 HD21 LEU A 457 16.712 1.186 -5.103 1.00 1.00 H new ATOM 0 HD22 LEU A 457 16.557 0.502 -3.467 1.00 1.00 H new ATOM 0 HD23 LEU A 457 17.070 -0.535 -4.820 1.00 1.00 H new ATOM 180 N ARG A 458 12.682 -1.056 -6.670 1.00 1.00 N ATOM 181 CA ARG A 458 11.541 -0.396 -7.295 1.00 1.00 C ATOM 182 C ARG A 458 10.288 -1.254 -7.157 1.00 1.00 C ATOM 183 O ARG A 458 9.169 -0.769 -7.323 1.00 1.00 O ATOM 184 CB ARG A 458 11.828 -0.144 -8.777 1.00 1.00 C ATOM 185 CG ARG A 458 12.482 1.229 -8.951 1.00 1.00 C ATOM 186 CD ARG A 458 13.789 1.279 -8.158 1.00 1.00 C ATOM 187 NE ARG A 458 14.554 2.466 -8.523 1.00 1.00 N ATOM 188 CZ ARG A 458 14.137 3.683 -8.186 1.00 1.00 C ATOM 189 NH1 ARG A 458 13.026 3.830 -7.519 1.00 1.00 N ATOM 190 NH2 ARG A 458 14.838 4.730 -8.525 1.00 1.00 N ATOM 0 H ARG A 458 13.536 -1.049 -7.228 1.00 1.00 H new ATOM 0 HA ARG A 458 11.375 0.557 -6.792 1.00 1.00 H new ATOM 0 HB2 ARG A 458 12.484 -0.922 -9.167 1.00 1.00 H new ATOM 0 HB3 ARG A 458 10.902 -0.191 -9.350 1.00 1.00 H new ATOM 0 HG2 ARG A 458 12.678 1.419 -10.006 1.00 1.00 H new ATOM 0 HG3 ARG A 458 11.806 2.011 -8.607 1.00 1.00 H new ATOM 0 HD2 ARG A 458 13.574 1.290 -7.089 1.00 1.00 H new ATOM 0 HD3 ARG A 458 14.377 0.383 -8.356 1.00 1.00 H new ATOM 0 HE ARG A 458 15.424 2.361 -9.046 1.00 1.00 H new ATOM 0 HH11 ARG A 458 12.477 3.012 -7.256 1.00 1.00 H new ATOM 0 HH12 ARG A 458 12.706 4.763 -7.260 1.00 1.00 H new ATOM 0 HH21 ARG A 458 15.706 4.615 -9.049 1.00 1.00 H new ATOM 0 HH22 ARG A 458 14.518 5.663 -8.267 1.00 1.00 H new ATOM 204 N GLY A 459 10.486 -2.533 -6.854 1.00 1.00 N ATOM 205 CA GLY A 459 9.366 -3.452 -6.695 1.00 1.00 C ATOM 206 C GLY A 459 8.220 -2.787 -5.940 1.00 1.00 C ATOM 207 O GLY A 459 7.050 -3.087 -6.176 1.00 1.00 O ATOM 0 H GLY A 459 11.405 -2.954 -6.715 1.00 1.00 H new ATOM 0 HA2 GLY A 459 9.019 -3.782 -7.674 1.00 1.00 H new ATOM 0 HA3 GLY A 459 9.694 -4.342 -6.157 1.00 1.00 H new ATOM 211 N ALA A 460 8.566 -1.880 -5.032 1.00 1.00 N ATOM 212 CA ALA A 460 7.559 -1.175 -4.248 1.00 1.00 C ATOM 213 C ALA A 460 6.699 -0.299 -5.148 1.00 1.00 C ATOM 214 O ALA A 460 5.503 -0.543 -5.312 1.00 1.00 O ATOM 215 CB ALA A 460 8.235 -0.309 -3.183 1.00 1.00 C ATOM 0 H ALA A 460 9.529 -1.617 -4.822 1.00 1.00 H new ATOM 0 HA ALA A 460 6.922 -1.914 -3.762 1.00 1.00 H new ATOM 0 HB1 ALA A 460 7.475 0.214 -2.603 1.00 1.00 H new ATOM 0 HB2 ALA A 460 8.826 -0.942 -2.521 1.00 1.00 H new ATOM 0 HB3 ALA A 460 8.887 0.419 -3.666 1.00 1.00 H new ATOM 221 N ILE A 461 7.313 0.721 -5.734 1.00 1.00 N ATOM 222 CA ILE A 461 6.590 1.625 -6.619 1.00 1.00 C ATOM 223 C ILE A 461 5.915 0.840 -7.740 1.00 1.00 C ATOM 224 O ILE A 461 4.731 1.027 -8.015 1.00 1.00 O ATOM 225 CB ILE A 461 7.552 2.650 -7.216 1.00 1.00 C ATOM 226 CG1 ILE A 461 7.785 3.779 -6.209 1.00 1.00 C ATOM 227 CG2 ILE A 461 6.948 3.228 -8.497 1.00 1.00 C ATOM 228 CD1 ILE A 461 8.366 3.199 -4.919 1.00 1.00 C ATOM 0 H ILE A 461 8.302 0.942 -5.614 1.00 1.00 H new ATOM 0 HA ILE A 461 5.826 2.143 -6.040 1.00 1.00 H new ATOM 0 HB ILE A 461 8.501 2.167 -7.446 1.00 1.00 H new ATOM 0 HG12 ILE A 461 8.467 4.519 -6.627 1.00 1.00 H new ATOM 0 HG13 ILE A 461 6.847 4.293 -5.999 1.00 1.00 H new ATOM 0 HG21 ILE A 461 7.633 3.960 -8.924 1.00 1.00 H new ATOM 0 HG22 ILE A 461 6.781 2.425 -9.215 1.00 1.00 H new ATOM 0 HG23 ILE A 461 5.999 3.712 -8.266 1.00 1.00 H new ATOM 0 HD11 ILE A 461 8.532 4.002 -4.201 1.00 1.00 H new ATOM 0 HD12 ILE A 461 7.668 2.476 -4.498 1.00 1.00 H new ATOM 0 HD13 ILE A 461 9.313 2.705 -5.136 1.00 1.00 H new ATOM 240 N ALA A 462 6.679 -0.037 -8.380 1.00 1.00 N ATOM 241 CA ALA A 462 6.149 -0.847 -9.469 1.00 1.00 C ATOM 242 C ALA A 462 4.791 -1.433 -9.093 1.00 1.00 C ATOM 243 O ALA A 462 3.909 -1.573 -9.942 1.00 1.00 O ATOM 244 CB ALA A 462 7.121 -1.981 -9.798 1.00 1.00 C ATOM 0 H ALA A 462 7.662 -0.205 -8.165 1.00 1.00 H new ATOM 0 HA ALA A 462 6.026 -0.208 -10.343 1.00 1.00 H new ATOM 0 HB1 ALA A 462 6.717 -2.582 -10.613 1.00 1.00 H new ATOM 0 HB2 ALA A 462 8.081 -1.562 -10.098 1.00 1.00 H new ATOM 0 HB3 ALA A 462 7.258 -2.609 -8.918 1.00 1.00 H new ATOM 250 N PHE A 463 4.631 -1.773 -7.819 1.00 1.00 N ATOM 251 CA PHE A 463 3.375 -2.344 -7.345 1.00 1.00 C ATOM 252 C PHE A 463 2.431 -1.244 -6.872 1.00 1.00 C ATOM 253 O PHE A 463 1.212 -1.410 -6.883 1.00 1.00 O ATOM 254 CB PHE A 463 3.645 -3.317 -6.197 1.00 1.00 C ATOM 255 CG PHE A 463 2.651 -3.078 -5.088 1.00 1.00 C ATOM 256 CD1 PHE A 463 1.406 -3.717 -5.113 1.00 1.00 C ATOM 257 CD2 PHE A 463 2.974 -2.216 -4.033 1.00 1.00 C ATOM 258 CE1 PHE A 463 0.483 -3.494 -4.084 1.00 1.00 C ATOM 259 CE2 PHE A 463 2.052 -1.993 -3.004 1.00 1.00 C ATOM 260 CZ PHE A 463 0.807 -2.633 -3.029 1.00 1.00 C ATOM 0 H PHE A 463 5.348 -1.665 -7.101 1.00 1.00 H new ATOM 0 HA PHE A 463 2.906 -2.878 -8.171 1.00 1.00 H new ATOM 0 HB2 PHE A 463 3.569 -4.345 -6.552 1.00 1.00 H new ATOM 0 HB3 PHE A 463 4.660 -3.183 -5.824 1.00 1.00 H new ATOM 0 HD1 PHE A 463 1.157 -4.382 -5.926 1.00 1.00 H new ATOM 0 HD2 PHE A 463 3.935 -1.723 -4.013 1.00 1.00 H new ATOM 0 HE1 PHE A 463 -0.478 -3.986 -4.104 1.00 1.00 H new ATOM 0 HE2 PHE A 463 2.301 -1.327 -2.191 1.00 1.00 H new ATOM 0 HZ PHE A 463 0.096 -2.462 -2.234 1.00 1.00 H new ATOM 270 N SER A 464 3.004 -0.120 -6.453 1.00 1.00 N ATOM 271 CA SER A 464 2.205 1.002 -5.976 1.00 1.00 C ATOM 272 C SER A 464 1.378 1.594 -7.113 1.00 1.00 C ATOM 273 O SER A 464 0.251 2.041 -6.903 1.00 1.00 O ATOM 274 CB SER A 464 3.116 2.081 -5.390 1.00 1.00 C ATOM 275 OG SER A 464 2.355 2.925 -4.536 1.00 1.00 O ATOM 0 H SER A 464 4.012 0.037 -6.434 1.00 1.00 H new ATOM 0 HA SER A 464 1.529 0.638 -5.202 1.00 1.00 H new ATOM 0 HB2 SER A 464 3.932 1.621 -4.833 1.00 1.00 H new ATOM 0 HB3 SER A 464 3.567 2.667 -6.191 1.00 1.00 H new ATOM 0 HG SER A 464 2.936 3.617 -4.157 1.00 1.00 H new ATOM 281 N LEU A 465 1.945 1.595 -8.314 1.00 1.00 N ATOM 282 CA LEU A 465 1.247 2.136 -9.475 1.00 1.00 C ATOM 283 C LEU A 465 0.431 1.048 -10.167 1.00 1.00 C ATOM 284 O LEU A 465 -0.542 1.337 -10.861 1.00 1.00 O ATOM 285 CB LEU A 465 2.255 2.733 -10.462 1.00 1.00 C ATOM 286 CG LEU A 465 3.095 1.616 -11.085 1.00 1.00 C ATOM 287 CD1 LEU A 465 2.604 1.336 -12.508 1.00 1.00 C ATOM 288 CD2 LEU A 465 4.561 2.051 -11.133 1.00 1.00 C ATOM 0 H LEU A 465 2.878 1.231 -8.509 1.00 1.00 H new ATOM 0 HA LEU A 465 0.569 2.918 -9.135 1.00 1.00 H new ATOM 0 HB2 LEU A 465 1.731 3.284 -11.242 1.00 1.00 H new ATOM 0 HB3 LEU A 465 2.902 3.444 -9.949 1.00 1.00 H new ATOM 0 HG LEU A 465 2.999 0.712 -10.483 1.00 1.00 H new ATOM 0 HD11 LEU A 465 3.204 0.540 -12.950 1.00 1.00 H new ATOM 0 HD12 LEU A 465 1.559 1.029 -12.478 1.00 1.00 H new ATOM 0 HD13 LEU A 465 2.700 2.239 -13.110 1.00 1.00 H new ATOM 0 HD21 LEU A 465 5.162 1.257 -11.576 1.00 1.00 H new ATOM 0 HD22 LEU A 465 4.653 2.955 -11.735 1.00 1.00 H new ATOM 0 HD23 LEU A 465 4.914 2.252 -10.122 1.00 1.00 H new ATOM 300 N GLY A 466 0.836 -0.201 -9.971 1.00 1.00 N ATOM 301 CA GLY A 466 0.133 -1.326 -10.581 1.00 1.00 C ATOM 302 C GLY A 466 -0.955 -1.855 -9.654 1.00 1.00 C ATOM 303 O GLY A 466 -1.642 -2.824 -9.978 1.00 1.00 O ATOM 0 H GLY A 466 1.640 -0.461 -9.400 1.00 1.00 H new ATOM 0 HA2 GLY A 466 -0.310 -1.014 -11.527 1.00 1.00 H new ATOM 0 HA3 GLY A 466 0.841 -2.123 -10.808 1.00 1.00 H new ATOM 307 N TYR A 467 -1.105 -1.216 -8.499 1.00 1.00 N ATOM 308 CA TYR A 467 -2.111 -1.634 -7.528 1.00 1.00 C ATOM 309 C TYR A 467 -3.433 -0.910 -7.772 1.00 1.00 C ATOM 310 O TYR A 467 -4.505 -1.497 -7.639 1.00 1.00 O ATOM 311 CB TYR A 467 -1.619 -1.336 -6.111 1.00 1.00 C ATOM 312 CG TYR A 467 -2.805 -1.126 -5.199 1.00 1.00 C ATOM 313 CD1 TYR A 467 -3.520 -2.228 -4.718 1.00 1.00 C ATOM 314 CD2 TYR A 467 -3.187 0.169 -4.836 1.00 1.00 C ATOM 315 CE1 TYR A 467 -4.619 -2.035 -3.871 1.00 1.00 C ATOM 316 CE2 TYR A 467 -4.286 0.364 -3.989 1.00 1.00 C ATOM 317 CZ TYR A 467 -5.001 -0.738 -3.506 1.00 1.00 C ATOM 318 OH TYR A 467 -6.084 -0.547 -2.673 1.00 1.00 O ATOM 0 H TYR A 467 -0.547 -0.412 -8.213 1.00 1.00 H new ATOM 0 HA TYR A 467 -2.274 -2.706 -7.642 1.00 1.00 H new ATOM 0 HB2 TYR A 467 -1.008 -2.161 -5.746 1.00 1.00 H new ATOM 0 HB3 TYR A 467 -0.987 -0.448 -6.113 1.00 1.00 H new ATOM 0 HD1 TYR A 467 -3.225 -3.228 -5.000 1.00 1.00 H new ATOM 0 HD2 TYR A 467 -2.635 1.019 -5.209 1.00 1.00 H new ATOM 0 HE1 TYR A 467 -5.171 -2.886 -3.500 1.00 1.00 H new ATOM 0 HE2 TYR A 467 -4.581 1.364 -3.709 1.00 1.00 H new ATOM 0 HH TYR A 467 -6.213 0.412 -2.518 1.00 1.00 H new ATOM 328 N LEU A 468 -3.347 0.370 -8.118 1.00 1.00 N ATOM 329 CA LEU A 468 -4.544 1.166 -8.368 1.00 1.00 C ATOM 330 C LEU A 468 -5.352 0.582 -9.524 1.00 1.00 C ATOM 331 O LEU A 468 -6.447 0.057 -9.322 1.00 1.00 O ATOM 332 CB LEU A 468 -4.157 2.611 -8.693 1.00 1.00 C ATOM 333 CG LEU A 468 -3.338 3.203 -7.543 1.00 1.00 C ATOM 334 CD1 LEU A 468 -2.398 4.277 -8.087 1.00 1.00 C ATOM 335 CD2 LEU A 468 -4.281 3.828 -6.513 1.00 1.00 C ATOM 0 H LEU A 468 -2.468 0.876 -8.231 1.00 1.00 H new ATOM 0 HA LEU A 468 -5.158 1.148 -7.467 1.00 1.00 H new ATOM 0 HB2 LEU A 468 -3.579 2.643 -9.617 1.00 1.00 H new ATOM 0 HB3 LEU A 468 -5.054 3.208 -8.858 1.00 1.00 H new ATOM 0 HG LEU A 468 -2.754 2.413 -7.070 1.00 1.00 H new ATOM 0 HD11 LEU A 468 -1.815 4.699 -7.268 1.00 1.00 H new ATOM 0 HD12 LEU A 468 -1.725 3.834 -8.821 1.00 1.00 H new ATOM 0 HD13 LEU A 468 -2.982 5.066 -8.560 1.00 1.00 H new ATOM 0 HD21 LEU A 468 -3.698 4.249 -5.694 1.00 1.00 H new ATOM 0 HD22 LEU A 468 -4.865 4.617 -6.986 1.00 1.00 H new ATOM 0 HD23 LEU A 468 -4.953 3.063 -6.124 1.00 1.00 H new ATOM 347 N LEU A 469 -4.808 0.678 -10.734 1.00 1.00 N ATOM 348 CA LEU A 469 -5.497 0.155 -11.911 1.00 1.00 C ATOM 349 C LEU A 469 -5.965 -1.274 -11.662 1.00 1.00 C ATOM 350 O LEU A 469 -6.882 -1.761 -12.324 1.00 1.00 O ATOM 351 CB LEU A 469 -4.582 0.180 -13.144 1.00 1.00 C ATOM 352 CG LEU A 469 -3.169 0.633 -12.763 1.00 1.00 C ATOM 353 CD1 LEU A 469 -2.215 0.339 -13.921 1.00 1.00 C ATOM 354 CD2 LEU A 469 -3.172 2.139 -12.484 1.00 1.00 C ATOM 0 H LEU A 469 -3.903 1.108 -10.925 1.00 1.00 H new ATOM 0 HA LEU A 469 -6.360 0.794 -12.100 1.00 1.00 H new ATOM 0 HB2 LEU A 469 -4.542 -0.812 -13.593 1.00 1.00 H new ATOM 0 HB3 LEU A 469 -4.995 0.853 -13.895 1.00 1.00 H new ATOM 0 HG LEU A 469 -2.844 0.097 -11.871 1.00 1.00 H new ATOM 0 HD11 LEU A 469 -1.208 0.660 -13.654 1.00 1.00 H new ATOM 0 HD12 LEU A 469 -2.212 -0.731 -14.127 1.00 1.00 H new ATOM 0 HD13 LEU A 469 -2.544 0.878 -14.809 1.00 1.00 H new ATOM 0 HD21 LEU A 469 -2.166 2.461 -12.213 1.00 1.00 H new ATOM 0 HD22 LEU A 469 -3.496 2.674 -13.377 1.00 1.00 H new ATOM 0 HD23 LEU A 469 -3.856 2.356 -11.663 1.00 1.00 H new ATOM 366 N ASP A 470 -5.331 -1.939 -10.705 1.00 1.00 N ATOM 367 CA ASP A 470 -5.693 -3.312 -10.377 1.00 1.00 C ATOM 368 C ASP A 470 -6.965 -3.342 -9.537 1.00 1.00 C ATOM 369 O ASP A 470 -7.802 -4.231 -9.693 1.00 1.00 O ATOM 370 CB ASP A 470 -4.554 -3.985 -9.610 1.00 1.00 C ATOM 371 CG ASP A 470 -3.834 -4.980 -10.514 1.00 1.00 C ATOM 372 OD1 ASP A 470 -4.367 -6.060 -10.716 1.00 1.00 O ATOM 373 OD2 ASP A 470 -2.762 -4.648 -10.994 1.00 1.00 O ATOM 0 H ASP A 470 -4.570 -1.554 -10.146 1.00 1.00 H new ATOM 0 HA ASP A 470 -5.871 -3.854 -11.306 1.00 1.00 H new ATOM 0 HB2 ASP A 470 -3.852 -3.233 -9.251 1.00 1.00 H new ATOM 0 HB3 ASP A 470 -4.948 -4.497 -8.732 1.00 1.00 H new ATOM 378 N LYS A 471 -7.099 -2.364 -8.645 1.00 1.00 N ATOM 379 CA LYS A 471 -8.268 -2.277 -7.779 1.00 1.00 C ATOM 380 C LYS A 471 -9.110 -1.056 -8.135 1.00 1.00 C ATOM 381 O LYS A 471 -10.210 -1.183 -8.672 1.00 1.00 O ATOM 382 CB LYS A 471 -7.826 -2.185 -6.316 1.00 1.00 C ATOM 383 CG LYS A 471 -7.016 -3.431 -5.950 1.00 1.00 C ATOM 384 CD LYS A 471 -7.575 -4.046 -4.667 1.00 1.00 C ATOM 385 CE LYS A 471 -6.783 -5.307 -4.317 1.00 1.00 C ATOM 386 NZ LYS A 471 -6.923 -6.302 -5.420 1.00 1.00 N ATOM 0 H LYS A 471 -6.413 -1.622 -8.504 1.00 1.00 H new ATOM 0 HA LYS A 471 -8.871 -3.174 -7.922 1.00 1.00 H new ATOM 0 HB2 LYS A 471 -7.225 -1.289 -6.162 1.00 1.00 H new ATOM 0 HB3 LYS A 471 -8.697 -2.100 -5.666 1.00 1.00 H new ATOM 0 HG2 LYS A 471 -7.059 -4.157 -6.762 1.00 1.00 H new ATOM 0 HG3 LYS A 471 -5.967 -3.168 -5.813 1.00 1.00 H new ATOM 0 HD2 LYS A 471 -7.514 -3.327 -3.850 1.00 1.00 H new ATOM 0 HD3 LYS A 471 -8.629 -4.291 -4.798 1.00 1.00 H new ATOM 0 HE2 LYS A 471 -5.732 -5.060 -4.167 1.00 1.00 H new ATOM 0 HE3 LYS A 471 -7.148 -5.731 -3.381 1.00 1.00 H new ATOM 0 HZ1 LYS A 471 -6.723 -7.255 -5.055 1.00 1.00 H new ATOM 0 HZ2 LYS A 471 -7.893 -6.271 -5.795 1.00 1.00 H new ATOM 0 HZ3 LYS A 471 -6.251 -6.075 -6.180 1.00 1.00 H new ATOM 400 N LYS A 472 -8.585 0.126 -7.830 1.00 1.00 N ATOM 401 CA LYS A 472 -9.297 1.365 -8.123 1.00 1.00 C ATOM 402 C LYS A 472 -9.280 1.652 -9.621 1.00 1.00 C ATOM 403 O LYS A 472 -9.882 2.622 -10.079 1.00 1.00 O ATOM 404 CB LYS A 472 -8.650 2.529 -7.371 1.00 1.00 C ATOM 405 CG LYS A 472 -8.734 2.275 -5.865 1.00 1.00 C ATOM 406 CD LYS A 472 -9.842 3.140 -5.262 1.00 1.00 C ATOM 407 CE LYS A 472 -10.042 2.763 -3.792 1.00 1.00 C ATOM 408 NZ LYS A 472 -11.358 2.083 -3.629 1.00 1.00 N ATOM 0 H LYS A 472 -7.677 0.252 -7.384 1.00 1.00 H new ATOM 0 HA LYS A 472 -10.331 1.253 -7.798 1.00 1.00 H new ATOM 0 HB2 LYS A 472 -7.609 2.638 -7.674 1.00 1.00 H new ATOM 0 HB3 LYS A 472 -9.154 3.462 -7.622 1.00 1.00 H new ATOM 0 HG2 LYS A 472 -8.936 1.221 -5.674 1.00 1.00 H new ATOM 0 HG3 LYS A 472 -7.779 2.507 -5.393 1.00 1.00 H new ATOM 0 HD2 LYS A 472 -9.580 4.195 -5.345 1.00 1.00 H new ATOM 0 HD3 LYS A 472 -10.771 2.997 -5.815 1.00 1.00 H new ATOM 0 HE2 LYS A 472 -9.238 2.106 -3.461 1.00 1.00 H new ATOM 0 HE3 LYS A 472 -10.002 3.656 -3.168 1.00 1.00 H new ATOM 0 HZ1 LYS A 472 -11.495 1.826 -2.630 1.00 1.00 H new ATOM 0 HZ2 LYS A 472 -12.120 2.724 -3.929 1.00 1.00 H new ATOM 0 HZ3 LYS A 472 -11.379 1.223 -4.213 1.00 1.00 H new HETATM 422 N NH2 A 473 -8.621 0.858 -10.419 1.00 1.00 N TER 425 NH2 A 473