USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 195 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.0539 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.986 K(o=-0.99,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.727 4.499 -0.519 1.00 0.00 N ATOM 2 CA GLY A 1 62.672 3.378 0.400 1.00 0.00 C ATOM 3 C GLY A 1 61.250 3.058 0.819 1.00 0.00 C ATOM 4 O GLY A 1 60.368 3.914 0.756 1.00 0.00 O ATOM 0 H1 GLY A 1 62.961 4.155 -1.472 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.803 4.976 -0.540 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.456 5.171 -0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 1 63.118 2.501 -0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.269 3.604 1.284 1.00 0.00 H new ATOM 10 N LYS A 2 61.029 1.820 1.246 1.00 0.00 N ATOM 11 CA LYS A 2 59.700 1.398 1.674 1.00 0.00 C ATOM 12 C LYS A 2 59.253 2.193 2.897 1.00 0.00 C ATOM 13 O LYS A 2 59.956 3.095 3.356 1.00 0.00 O ATOM 14 CB LYS A 2 59.705 -0.096 2.005 1.00 0.00 C ATOM 15 CG LYS A 2 60.710 -0.375 3.129 1.00 0.00 C ATOM 16 CD LYS A 2 60.975 -1.882 3.230 1.00 0.00 C ATOM 17 CE LYS A 2 59.687 -2.620 3.611 1.00 0.00 C ATOM 18 NZ LYS A 2 60.026 -3.986 4.100 1.00 0.00 N ATOM 0 H LYS A 2 61.746 1.096 1.305 1.00 0.00 H new ATOM 0 HA LYS A 2 59.001 1.585 0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 2 58.708 -0.414 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 2 59.967 -0.673 1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 2 61.643 0.155 2.935 1.00 0.00 H new ATOM 0 HG3 LYS A 2 60.322 -0.001 4.077 1.00 0.00 H new ATOM 0 HD2 LYS A 2 61.350 -2.258 2.278 1.00 0.00 H new ATOM 0 HD3 LYS A 2 61.747 -2.074 3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 2 59.153 -2.067 4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 2 59.023 -2.685 2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 59.153 -4.489 4.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 60.518 -4.511 3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 60.644 -3.913 4.933 1.00 0.00 H new ATOM 32 N GLY A 3 58.077 1.853 3.419 1.00 0.00 N ATOM 33 CA GLY A 3 57.533 2.535 4.585 1.00 0.00 C ATOM 34 C GLY A 3 56.390 3.227 4.360 1.00 0.00 C ATOM 35 O GLY A 3 55.462 3.303 5.170 1.00 0.00 O ATOM 0 H GLY A 3 57.484 1.109 3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 3 57.346 1.797 5.365 1.00 0.00 H new ATOM 0 HA3 GLY A 3 58.286 3.222 4.970 1.00 0.00 H new ATOM 39 N ARG A 4 56.695 4.103 3.448 1.00 0.00 N ATOM 40 CA ARG A 4 55.912 5.168 3.385 1.00 0.00 C ATOM 41 C ARG A 4 54.482 4.800 3.079 1.00 0.00 C ATOM 42 O ARG A 4 53.562 5.610 3.139 1.00 0.00 O ATOM 43 CB ARG A 4 56.421 6.264 2.468 1.00 0.00 C ATOM 44 CG ARG A 4 57.894 6.551 2.765 1.00 0.00 C ATOM 45 CD ARG A 4 58.337 7.799 2.000 1.00 0.00 C ATOM 46 NE ARG A 4 57.613 8.990 2.530 1.00 0.00 N ATOM 47 CZ ARG A 4 58.031 10.192 2.239 1.00 0.00 C ATOM 48 NH1 ARG A 4 57.373 10.921 1.380 1.00 0.00 N ATOM 49 NH2 ARG A 4 59.108 10.663 2.807 1.00 0.00 N ATOM 0 H ARG A 4 57.468 4.053 2.784 1.00 0.00 H new ATOM 0 HA ARG A 4 55.940 5.598 4.386 1.00 0.00 H new ATOM 0 HB2 ARG A 4 56.303 5.963 1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 4 55.830 7.169 2.607 1.00 0.00 H new ATOM 0 HG2 ARG A 4 58.038 6.698 3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 4 58.507 5.698 2.475 1.00 0.00 H new ATOM 0 HD2 ARG A 4 59.413 7.939 2.103 1.00 0.00 H new ATOM 0 HD3 ARG A 4 58.131 7.679 0.936 1.00 0.00 H new ATOM 0 HE ARG A 4 56.791 8.865 3.120 1.00 0.00 H new ATOM 0 HH11 ARG A 4 56.532 10.552 0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 4 57.699 11.860 1.152 1.00 0.00 H new ATOM 0 HH21 ARG A 4 59.622 10.092 3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 4 59.435 11.602 2.580 1.00 0.00 H new ATOM 63 N TRP A 5 54.341 3.544 2.731 1.00 0.00 N ATOM 64 CA TRP A 5 53.036 2.976 2.395 1.00 0.00 C ATOM 65 C TRP A 5 51.964 3.492 3.356 1.00 0.00 C ATOM 66 O TRP A 5 50.773 3.475 3.048 1.00 0.00 O ATOM 67 CB TRP A 5 53.106 1.456 2.494 1.00 0.00 C ATOM 68 CG TRP A 5 51.803 0.863 2.064 1.00 0.00 C ATOM 69 CD1 TRP A 5 51.273 0.968 0.822 1.00 0.00 C ATOM 70 CD2 TRP A 5 50.859 0.077 2.847 1.00 0.00 C ATOM 71 NE1 TRP A 5 50.064 0.297 0.790 1.00 0.00 N ATOM 72 CE2 TRP A 5 49.760 -0.271 2.011 1.00 0.00 C ATOM 73 CE3 TRP A 5 50.847 -0.368 4.195 1.00 0.00 C ATOM 74 CZ2 TRP A 5 48.682 -1.034 2.494 1.00 0.00 C ATOM 75 CZ3 TRP A 5 49.763 -1.137 4.684 1.00 0.00 C ATOM 76 CH2 TRP A 5 48.684 -1.468 3.834 1.00 0.00 C ATOM 0 H TRP A 5 55.115 2.882 2.670 1.00 0.00 H new ATOM 0 HA TRP A 5 52.775 3.274 1.380 1.00 0.00 H new ATOM 0 HB2 TRP A 5 53.913 1.078 1.867 1.00 0.00 H new ATOM 0 HB3 TRP A 5 53.332 1.159 3.518 1.00 0.00 H new ATOM 0 HD1 TRP A 5 51.722 1.491 -0.009 1.00 0.00 H new ATOM 0 HE1 TRP A 5 49.469 0.230 -0.036 1.00 0.00 H new ATOM 0 HE3 TRP A 5 51.668 -0.119 4.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 47.858 -1.285 1.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 49.761 -1.472 5.711 1.00 0.00 H new ATOM 0 HH2 TRP A 5 47.860 -2.055 4.212 1.00 0.00 H new ATOM 87 N LEU A 6 52.410 3.950 4.532 1.00 0.00 N ATOM 88 CA LEU A 6 51.508 4.474 5.560 1.00 0.00 C ATOM 89 C LEU A 6 51.575 6.003 5.611 1.00 0.00 C ATOM 90 O LEU A 6 50.622 6.652 6.039 1.00 0.00 O ATOM 91 CB LEU A 6 51.905 3.886 6.924 1.00 0.00 C ATOM 92 CG LEU A 6 51.043 4.473 8.060 1.00 0.00 C ATOM 93 CD1 LEU A 6 49.546 4.241 7.781 1.00 0.00 C ATOM 94 CD2 LEU A 6 51.434 3.785 9.374 1.00 0.00 C ATOM 0 H LEU A 6 53.396 3.967 4.794 1.00 0.00 H new ATOM 0 HA LEU A 6 50.485 4.186 5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 6 51.792 2.802 6.902 1.00 0.00 H new ATOM 0 HB3 LEU A 6 52.957 4.093 7.119 1.00 0.00 H new ATOM 0 HG LEU A 6 51.216 5.547 8.127 1.00 0.00 H new ATOM 0 HD11 LEU A 6 48.955 4.662 8.594 1.00 0.00 H new ATOM 0 HD12 LEU A 6 49.271 4.725 6.844 1.00 0.00 H new ATOM 0 HD13 LEU A 6 49.351 3.171 7.707 1.00 0.00 H new ATOM 0 HD21 LEU A 6 50.833 4.189 10.189 1.00 0.00 H new ATOM 0 HD22 LEU A 6 51.257 2.713 9.290 1.00 0.00 H new ATOM 0 HD23 LEU A 6 52.490 3.964 9.578 1.00 0.00 H new ATOM 106 N GLU A 7 52.699 6.581 5.176 1.00 0.00 N ATOM 107 CA GLU A 7 52.840 8.036 5.195 1.00 0.00 C ATOM 108 C GLU A 7 51.639 8.695 4.519 1.00 0.00 C ATOM 109 O GLU A 7 51.193 9.767 4.930 1.00 0.00 O ATOM 110 CB GLU A 7 54.137 8.448 4.478 1.00 0.00 C ATOM 111 CG GLU A 7 54.540 9.878 4.868 1.00 0.00 C ATOM 112 CD GLU A 7 53.535 10.876 4.290 1.00 0.00 C ATOM 113 OE1 GLU A 7 52.921 11.589 5.068 1.00 0.00 O ATOM 114 OE2 GLU A 7 53.394 10.911 3.079 1.00 0.00 O ATOM 0 H GLU A 7 53.507 6.075 4.814 1.00 0.00 H new ATOM 0 HA GLU A 7 52.884 8.369 6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 7 54.938 7.755 4.737 1.00 0.00 H new ATOM 0 HB3 GLU A 7 53.998 8.385 3.399 1.00 0.00 H new ATOM 0 HG2 GLU A 7 54.576 9.972 5.953 1.00 0.00 H new ATOM 0 HG3 GLU A 7 55.540 10.098 4.495 1.00 0.00 H new ATOM 121 N ARG A 8 51.121 8.046 3.480 1.00 0.00 N ATOM 122 CA ARG A 8 49.971 8.575 2.751 1.00 0.00 C ATOM 123 C ARG A 8 48.864 8.984 3.718 1.00 0.00 C ATOM 124 O ARG A 8 48.464 8.205 4.584 1.00 0.00 O ATOM 125 CB ARG A 8 49.441 7.518 1.780 1.00 0.00 C ATOM 126 CG ARG A 8 48.383 8.145 0.869 1.00 0.00 C ATOM 127 CD ARG A 8 47.939 7.120 -0.176 1.00 0.00 C ATOM 128 NE ARG A 8 47.481 5.879 0.509 1.00 0.00 N ATOM 129 CZ ARG A 8 46.337 5.865 1.139 1.00 0.00 C ATOM 130 NH1 ARG A 8 45.239 5.588 0.492 1.00 0.00 N ATOM 131 NH2 ARG A 8 46.294 6.130 2.416 1.00 0.00 N ATOM 0 H ARG A 8 51.476 7.158 3.125 1.00 0.00 H new ATOM 0 HA ARG A 8 50.290 9.455 2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 8 50.259 7.116 1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 8 49.011 6.684 2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.527 8.473 1.459 1.00 0.00 H new ATOM 0 HG3 ARG A 8 48.789 9.029 0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.133 7.531 -0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 8 48.764 6.892 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 8 48.061 5.040 0.486 1.00 0.00 H new ATOM 0 HH11 ARG A 8 45.273 5.382 -0.506 1.00 0.00 H new ATOM 0 HH12 ARG A 8 44.346 5.577 0.984 1.00 0.00 H new ATOM 0 HH21 ARG A 8 47.153 6.348 2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 8 45.401 6.119 2.909 1.00 0.00 H new ATOM 145 N ILE A 9 48.374 10.210 3.566 1.00 0.00 N ATOM 146 CA ILE A 9 47.316 10.710 4.436 1.00 0.00 C ATOM 147 C ILE A 9 46.022 9.928 4.211 1.00 0.00 C ATOM 148 O ILE A 9 45.425 9.422 5.159 1.00 0.00 O ATOM 149 CB ILE A 9 47.068 12.217 4.194 1.00 0.00 C ATOM 150 CG1 ILE A 9 46.084 12.746 5.246 1.00 0.00 C ATOM 151 CG2 ILE A 9 46.503 12.451 2.784 1.00 0.00 C ATOM 152 CD1 ILE A 9 45.863 14.248 5.041 1.00 0.00 C ATOM 0 H ILE A 9 48.689 10.870 2.855 1.00 0.00 H new ATOM 0 HA ILE A 9 47.639 10.572 5.468 1.00 0.00 H new ATOM 0 HB ILE A 9 48.015 12.750 4.278 1.00 0.00 H new ATOM 0 HG12 ILE A 9 45.135 12.216 5.169 1.00 0.00 H new ATOM 0 HG13 ILE A 9 46.473 12.560 6.247 1.00 0.00 H new ATOM 0 HG21 ILE A 9 46.335 13.517 2.632 1.00 0.00 H new ATOM 0 HG22 ILE A 9 47.213 12.086 2.042 1.00 0.00 H new ATOM 0 HG23 ILE A 9 45.559 11.916 2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 9 45.164 14.618 5.790 1.00 0.00 H new ATOM 0 HD12 ILE A 9 46.813 14.773 5.141 1.00 0.00 H new ATOM 0 HD13 ILE A 9 45.455 14.423 4.046 1.00 0.00 H new ATOM 164 N GLY A 10 45.597 9.821 2.954 1.00 0.00 N ATOM 165 CA GLY A 10 44.384 9.091 2.622 1.00 0.00 C ATOM 166 C GLY A 10 43.249 9.360 3.597 1.00 0.00 C ATOM 167 O GLY A 10 42.945 8.526 4.451 1.00 0.00 O ATOM 0 H GLY A 10 46.076 10.231 2.152 1.00 0.00 H new ATOM 0 HA2 GLY A 10 44.065 9.364 1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.600 8.023 2.609 1.00 0.00 H new ATOM 171 N LYS A 11 42.614 10.525 3.462 1.00 0.00 N ATOM 172 CA LYS A 11 41.495 10.901 4.334 1.00 0.00 C ATOM 173 C LYS A 11 40.505 11.773 3.566 1.00 0.00 C ATOM 174 O LYS A 11 39.413 12.060 4.056 1.00 0.00 O ATOM 175 CB LYS A 11 42.011 11.677 5.561 1.00 0.00 C ATOM 176 CG LYS A 11 42.591 10.705 6.594 1.00 0.00 C ATOM 177 CD LYS A 11 43.132 11.490 7.789 1.00 0.00 C ATOM 178 CE LYS A 11 43.806 10.527 8.769 1.00 0.00 C ATOM 179 NZ LYS A 11 44.398 11.300 9.898 1.00 0.00 N ATOM 0 H LYS A 11 42.853 11.225 2.759 1.00 0.00 H new ATOM 0 HA LYS A 11 40.996 9.991 4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 11 42.775 12.392 5.254 1.00 0.00 H new ATOM 0 HB3 LYS A 11 41.198 12.251 6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 11 41.822 10.006 6.923 1.00 0.00 H new ATOM 0 HG3 LYS A 11 43.388 10.113 6.144 1.00 0.00 H new ATOM 0 HD2 LYS A 11 43.846 12.241 7.451 1.00 0.00 H new ATOM 0 HD3 LYS A 11 42.321 12.022 8.285 1.00 0.00 H new ATOM 0 HE2 LYS A 11 43.079 9.809 9.148 1.00 0.00 H new ATOM 0 HE3 LYS A 11 44.582 9.956 8.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 44.856 10.646 10.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 45.104 11.969 9.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 43.648 11.826 10.390 1.00 0.00 H new ATOM 193 N ALA A 12 40.893 12.198 2.370 1.00 0.00 N ATOM 194 CA ALA A 12 40.025 13.045 1.568 1.00 0.00 C ATOM 195 C ALA A 12 39.637 14.282 2.364 1.00 0.00 C ATOM 196 O ALA A 12 38.462 14.498 2.653 1.00 0.00 O ATOM 197 CB ALA A 12 38.780 12.270 1.161 1.00 0.00 C ATOM 0 H ALA A 12 41.790 11.973 1.940 1.00 0.00 H new ATOM 0 HA ALA A 12 40.556 13.356 0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 12 38.133 12.910 0.560 1.00 0.00 H new ATOM 0 HB2 ALA A 12 39.070 11.396 0.577 1.00 0.00 H new ATOM 0 HB3 ALA A 12 38.244 11.948 2.054 1.00 0.00 H new ATOM 203 N GLY A 13 40.639 15.084 2.723 1.00 0.00 N ATOM 204 CA GLY A 13 40.405 16.293 3.493 1.00 0.00 C ATOM 205 C GLY A 13 39.234 17.090 2.957 1.00 0.00 C ATOM 206 O GLY A 13 39.407 17.987 2.135 1.00 0.00 O ATOM 0 H GLY A 13 41.617 14.914 2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 13 40.218 16.029 4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 13 41.302 16.912 3.477 1.00 0.00 H new ATOM 210 N PHE A 14 38.039 16.749 3.424 1.00 0.00 N ATOM 211 CA PHE A 14 36.822 17.428 2.987 1.00 0.00 C ATOM 212 C PHE A 14 36.572 17.176 1.499 1.00 0.00 C ATOM 213 O PHE A 14 36.229 18.092 0.754 1.00 0.00 O ATOM 214 CB PHE A 14 36.922 18.938 3.254 1.00 0.00 C ATOM 215 CG PHE A 14 35.544 19.563 3.197 1.00 0.00 C ATOM 216 CD1 PHE A 14 34.643 19.377 4.268 1.00 0.00 C ATOM 217 CD2 PHE A 14 35.154 20.331 2.074 1.00 0.00 C ATOM 218 CE1 PHE A 14 33.356 19.955 4.219 1.00 0.00 C ATOM 219 CE2 PHE A 14 33.867 20.909 2.027 1.00 0.00 C ATOM 220 CZ PHE A 14 32.968 20.722 3.099 1.00 0.00 C ATOM 0 H PHE A 14 37.885 16.006 4.106 1.00 0.00 H new ATOM 0 HA PHE A 14 35.984 17.026 3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 14 37.371 19.114 4.231 1.00 0.00 H new ATOM 0 HB3 PHE A 14 37.573 19.405 2.515 1.00 0.00 H new ATOM 0 HD1 PHE A 14 34.939 18.792 5.126 1.00 0.00 H new ATOM 0 HD2 PHE A 14 35.841 20.475 1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 14 32.668 19.810 5.039 1.00 0.00 H new ATOM 0 HE2 PHE A 14 33.570 21.495 1.170 1.00 0.00 H new ATOM 0 HZ PHE A 14 31.984 21.165 3.062 1.00 0.00 H new ATOM 230 N ILE A 15 36.738 15.921 1.084 1.00 0.00 N ATOM 231 CA ILE A 15 36.522 15.533 -0.308 1.00 0.00 C ATOM 232 C ILE A 15 37.454 16.283 -1.248 1.00 0.00 C ATOM 233 O ILE A 15 37.044 17.208 -1.947 1.00 0.00 O ATOM 234 CB ILE A 15 35.060 15.798 -0.738 1.00 0.00 C ATOM 235 CG1 ILE A 15 34.098 15.218 0.323 1.00 0.00 C ATOM 236 CG2 ILE A 15 34.781 15.186 -2.136 1.00 0.00 C ATOM 237 CD1 ILE A 15 34.403 13.738 0.591 1.00 0.00 C ATOM 0 H ILE A 15 37.022 15.154 1.694 1.00 0.00 H new ATOM 0 HA ILE A 15 36.734 14.466 -0.373 1.00 0.00 H new ATOM 0 HB ILE A 15 34.897 16.873 -0.811 1.00 0.00 H new ATOM 0 HG12 ILE A 15 34.188 15.785 1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 15 33.068 15.325 -0.017 1.00 0.00 H new ATOM 0 HG21 ILE A 15 33.747 15.383 -2.420 1.00 0.00 H new ATOM 0 HG22 ILE A 15 35.451 15.634 -2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 15 34.949 14.109 -2.102 1.00 0.00 H new ATOM 0 HD11 ILE A 15 33.712 13.354 1.341 1.00 0.00 H new ATOM 0 HD12 ILE A 15 34.288 13.170 -0.332 1.00 0.00 H new ATOM 0 HD13 ILE A 15 35.426 13.637 0.954 1.00 0.00 H new ATOM 249 N ILE A 16 38.715 15.853 -1.267 1.00 0.00 N ATOM 250 CA ILE A 16 39.733 16.455 -2.131 1.00 0.00 C ATOM 251 C ILE A 16 40.549 15.342 -2.784 1.00 0.00 C ATOM 252 O ILE A 16 40.640 15.265 -4.009 1.00 0.00 O ATOM 253 CB ILE A 16 40.688 17.361 -1.327 1.00 0.00 C ATOM 254 CG1 ILE A 16 39.905 18.487 -0.600 1.00 0.00 C ATOM 255 CG2 ILE A 16 41.741 17.967 -2.267 1.00 0.00 C ATOM 256 CD1 ILE A 16 39.558 19.654 -1.545 1.00 0.00 C ATOM 0 H ILE A 16 39.059 15.085 -0.690 1.00 0.00 H new ATOM 0 HA ILE A 16 39.229 17.063 -2.882 1.00 0.00 H new ATOM 0 HB ILE A 16 41.186 16.755 -0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 16 38.987 18.076 -0.179 1.00 0.00 H new ATOM 0 HG13 ILE A 16 40.499 18.861 0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.414 18.606 -1.696 1.00 0.00 H new ATOM 0 HG22 ILE A 16 42.313 17.167 -2.737 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.245 18.558 -3.036 1.00 0.00 H new ATOM 0 HD11 ILE A 16 39.011 20.418 -0.993 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.476 20.083 -1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 16 38.941 19.287 -2.365 1.00 0.00 H new ATOM 268 N ILE A 17 41.122 14.462 -1.961 1.00 0.00 N ATOM 269 CA ILE A 17 41.899 13.342 -2.484 1.00 0.00 C ATOM 270 C ILE A 17 40.952 12.358 -3.156 1.00 0.00 C ATOM 271 O ILE A 17 41.169 11.945 -4.295 1.00 0.00 O ATOM 272 CB ILE A 17 42.667 12.602 -1.361 1.00 0.00 C ATOM 273 CG1 ILE A 17 43.433 13.618 -0.483 1.00 0.00 C ATOM 274 CG2 ILE A 17 43.633 11.564 -1.973 1.00 0.00 C ATOM 275 CD1 ILE A 17 44.238 14.600 -1.345 1.00 0.00 C ATOM 0 H ILE A 17 41.063 14.503 -0.944 1.00 0.00 H new ATOM 0 HA ILE A 17 42.627 13.737 -3.193 1.00 0.00 H new ATOM 0 HB ILE A 17 41.953 12.073 -0.729 1.00 0.00 H new ATOM 0 HG12 ILE A 17 42.728 14.169 0.139 1.00 0.00 H new ATOM 0 HG13 ILE A 17 44.105 13.086 0.191 1.00 0.00 H new ATOM 0 HG21 ILE A 17 44.168 11.050 -1.175 1.00 0.00 H new ATOM 0 HG22 ILE A 17 43.066 10.838 -2.556 1.00 0.00 H new ATOM 0 HG23 ILE A 17 44.348 12.070 -2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 17 44.766 15.302 -0.700 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.959 14.048 -1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.561 15.148 -2.001 1.00 0.00 H new ATOM 287 N GLY A 18 39.886 12.008 -2.444 1.00 0.00 N ATOM 288 CA GLY A 18 38.894 11.098 -2.978 1.00 0.00 C ATOM 289 C GLY A 18 38.052 11.787 -4.029 1.00 0.00 C ATOM 290 O GLY A 18 37.783 11.227 -5.091 1.00 0.00 O ATOM 0 H GLY A 18 39.692 12.342 -1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 18 39.387 10.228 -3.412 1.00 0.00 H new ATOM 0 HA3 GLY A 18 38.255 10.734 -2.173 1.00 0.00 H new ATOM 294 N GLY A 19 37.646 13.020 -3.732 1.00 0.00 N ATOM 295 CA GLY A 19 36.847 13.787 -4.665 1.00 0.00 C ATOM 296 C GLY A 19 37.565 13.981 -5.985 1.00 0.00 C ATOM 297 O GLY A 19 36.996 13.749 -7.052 1.00 0.00 O ATOM 0 H GLY A 19 37.859 13.500 -2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 35.899 13.278 -4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.613 14.759 -4.231 1.00 0.00 H new ATOM 301 N ALA A 20 38.825 14.404 -5.914 1.00 0.00 N ATOM 302 CA ALA A 20 39.612 14.619 -7.123 1.00 0.00 C ATOM 303 C ALA A 20 39.601 13.363 -7.990 1.00 0.00 C ATOM 304 O ALA A 20 39.968 13.403 -9.163 1.00 0.00 O ATOM 305 CB ALA A 20 41.043 14.978 -6.751 1.00 0.00 C ATOM 0 H ALA A 20 39.317 14.602 -5.043 1.00 0.00 H new ATOM 0 HA ALA A 20 39.172 15.440 -7.688 1.00 0.00 H new ATOM 0 HB1 ALA A 20 41.626 15.137 -7.658 1.00 0.00 H new ATOM 0 HB2 ALA A 20 41.046 15.889 -6.153 1.00 0.00 H new ATOM 0 HB3 ALA A 20 41.484 14.165 -6.175 1.00 0.00 H new ATOM 311 N LEU A 21 39.175 12.252 -7.400 1.00 0.00 N ATOM 312 CA LEU A 21 39.116 10.985 -8.121 1.00 0.00 C ATOM 313 C LEU A 21 40.499 10.615 -8.650 1.00 0.00 C ATOM 314 O LEU A 21 41.027 11.281 -9.538 1.00 0.00 O ATOM 315 CB LEU A 21 38.118 11.093 -9.286 1.00 0.00 C ATOM 316 CG LEU A 21 37.748 9.685 -9.817 1.00 0.00 C ATOM 317 CD1 LEU A 21 36.616 9.067 -8.980 1.00 0.00 C ATOM 318 CD2 LEU A 21 37.276 9.789 -11.275 1.00 0.00 C ATOM 0 H LEU A 21 38.867 12.202 -6.429 1.00 0.00 H new ATOM 0 HA LEU A 21 38.782 10.205 -7.437 1.00 0.00 H new ATOM 0 HB2 LEU A 21 37.218 11.611 -8.955 1.00 0.00 H new ATOM 0 HB3 LEU A 21 38.551 11.689 -10.089 1.00 0.00 H new ATOM 0 HG LEU A 21 38.633 9.053 -9.749 1.00 0.00 H new ATOM 0 HD11 LEU A 21 36.373 8.079 -9.371 1.00 0.00 H new ATOM 0 HD12 LEU A 21 36.938 8.978 -7.942 1.00 0.00 H new ATOM 0 HD13 LEU A 21 35.734 9.705 -9.033 1.00 0.00 H new ATOM 0 HD21 LEU A 21 37.017 8.797 -11.645 1.00 0.00 H new ATOM 0 HD22 LEU A 21 36.401 10.437 -11.329 1.00 0.00 H new ATOM 0 HD23 LEU A 21 38.075 10.207 -11.887 1.00 0.00 H new ATOM 330 N ASP A 22 41.075 9.552 -8.092 1.00 0.00 N ATOM 331 CA ASP A 22 42.400 9.098 -8.505 1.00 0.00 C ATOM 332 C ASP A 22 43.427 10.215 -8.333 1.00 0.00 C ATOM 333 O ASP A 22 44.184 10.229 -7.363 1.00 0.00 O ATOM 334 CB ASP A 22 42.373 8.636 -9.965 1.00 0.00 C ATOM 335 CG ASP A 22 41.322 7.538 -10.134 1.00 0.00 C ATOM 336 OD1 ASP A 22 41.454 6.513 -9.487 1.00 0.00 O ATOM 337 OD2 ASP A 22 40.400 7.743 -10.907 1.00 0.00 O ATOM 0 H ASP A 22 40.646 8.991 -7.356 1.00 0.00 H new ATOM 0 HA ASP A 22 42.686 8.258 -7.872 1.00 0.00 H new ATOM 0 HB2 ASP A 22 42.144 9.477 -10.619 1.00 0.00 H new ATOM 0 HB3 ASP A 22 43.354 8.263 -10.257 1.00 0.00 H new ATOM 342 N HIS A 23 43.445 11.150 -9.277 1.00 0.00 N ATOM 343 CA HIS A 23 44.382 12.266 -9.213 1.00 0.00 C ATOM 344 C HIS A 23 44.014 13.329 -10.244 1.00 0.00 C ATOM 345 O HIS A 23 44.861 14.113 -10.670 1.00 0.00 O ATOM 346 CB HIS A 23 45.806 11.770 -9.472 1.00 0.00 C ATOM 347 CG HIS A 23 46.780 12.885 -9.208 1.00 0.00 C ATOM 348 ND1 HIS A 23 46.457 13.978 -8.418 1.00 0.00 N ATOM 349 CD2 HIS A 23 48.073 13.091 -9.621 1.00 0.00 C ATOM 350 CE1 HIS A 23 47.533 14.784 -8.381 1.00 0.00 C ATOM 351 NE2 HIS A 23 48.546 14.290 -9.097 1.00 0.00 N ATOM 0 H HIS A 23 42.827 11.158 -10.089 1.00 0.00 H new ATOM 0 HA HIS A 23 44.329 12.706 -8.217 1.00 0.00 H new ATOM 0 HB2 HIS A 23 46.029 10.918 -8.829 1.00 0.00 H new ATOM 0 HB3 HIS A 23 45.901 11.426 -10.502 1.00 0.00 H new ATOM 0 HD2 HIS A 23 48.637 12.424 -10.256 1.00 0.00 H new ATOM 0 HE1 HIS A 23 47.573 15.717 -7.838 1.00 0.00 H new ATOM 0 HE2 HIS A 23 49.469 14.703 -9.231 1.00 0.00 H new ATOM 359 N LEU A 24 42.742 13.351 -10.638 1.00 0.00 N ATOM 360 CA LEU A 24 42.262 14.324 -11.621 1.00 0.00 C ATOM 361 C LEU A 24 41.845 15.619 -10.930 1.00 0.00 C ATOM 362 O LEU A 24 40.925 15.630 -10.113 1.00 0.00 O ATOM 363 CB LEU A 24 41.070 13.740 -12.391 1.00 0.00 C ATOM 364 CG LEU A 24 41.361 12.286 -12.780 1.00 0.00 C ATOM 365 CD1 LEU A 24 40.197 11.746 -13.617 1.00 0.00 C ATOM 366 CD2 LEU A 24 42.660 12.212 -13.597 1.00 0.00 C ATOM 0 H LEU A 24 42.027 12.710 -10.294 1.00 0.00 H new ATOM 0 HA LEU A 24 43.071 14.544 -12.318 1.00 0.00 H new ATOM 0 HB2 LEU A 24 40.171 13.788 -11.777 1.00 0.00 H new ATOM 0 HB3 LEU A 24 40.878 14.333 -13.285 1.00 0.00 H new ATOM 0 HG LEU A 24 41.475 11.686 -11.877 1.00 0.00 H new ATOM 0 HD11 LEU A 24 40.399 10.712 -13.896 1.00 0.00 H new ATOM 0 HD12 LEU A 24 39.277 11.791 -13.033 1.00 0.00 H new ATOM 0 HD13 LEU A 24 40.085 12.350 -14.517 1.00 0.00 H new ATOM 0 HD21 LEU A 24 42.860 11.176 -13.870 1.00 0.00 H new ATOM 0 HD22 LEU A 24 42.556 12.811 -14.501 1.00 0.00 H new ATOM 0 HD23 LEU A 24 43.487 12.596 -13.000 1.00 0.00 H new TER 378 LEU A 24