USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 174 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ARG A 4 55.868 4.226 3.666 1.00 0.00 N ATOM 40 CA ARG A 4 54.964 4.799 2.884 1.00 0.00 C ATOM 41 C ARG A 4 53.678 5.079 3.616 1.00 0.00 C ATOM 42 O ARG A 4 52.783 5.774 3.141 1.00 0.00 O ATOM 43 CB ARG A 4 54.713 4.069 1.579 1.00 0.00 C ATOM 44 CG ARG A 4 56.028 3.887 0.818 1.00 0.00 C ATOM 45 CD ARG A 4 55.771 3.098 -0.466 1.00 0.00 C ATOM 46 NE ARG A 4 57.036 2.988 -1.245 1.00 0.00 N ATOM 47 CZ ARG A 4 58.105 2.489 -0.687 1.00 0.00 C ATOM 48 NH1 ARG A 4 57.994 1.534 0.196 1.00 0.00 N ATOM 49 NH2 ARG A 4 59.284 2.943 -1.014 1.00 0.00 N ATOM 0 HA ARG A 4 55.407 5.754 2.601 1.00 0.00 H new ATOM 0 HB2 ARG A 4 54.261 3.097 1.778 1.00 0.00 H new ATOM 0 HB3 ARG A 4 54.005 4.631 0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 4 56.460 4.859 0.580 1.00 0.00 H new ATOM 0 HG3 ARG A 4 56.751 3.361 1.441 1.00 0.00 H new ATOM 0 HD2 ARG A 4 55.393 2.105 -0.225 1.00 0.00 H new ATOM 0 HD3 ARG A 4 55.006 3.594 -1.063 1.00 0.00 H new ATOM 0 HE ARG A 4 57.067 3.303 -2.215 1.00 0.00 H new ATOM 0 HH11 ARG A 4 57.072 1.178 0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 4 58.829 1.143 0.633 1.00 0.00 H new ATOM 0 HH21 ARG A 4 59.370 3.688 -1.706 1.00 0.00 H new ATOM 0 HH22 ARG A 4 60.120 2.553 -0.578 1.00 0.00 H new ATOM 63 N TRP A 5 53.622 4.497 4.788 1.00 0.00 N ATOM 64 CA TRP A 5 52.461 4.642 5.663 1.00 0.00 C ATOM 65 C TRP A 5 51.988 6.096 5.677 1.00 0.00 C ATOM 66 O TRP A 5 50.848 6.391 6.036 1.00 0.00 O ATOM 67 CB TRP A 5 52.838 4.228 7.081 1.00 0.00 C ATOM 68 CG TRP A 5 51.619 4.246 7.946 1.00 0.00 C ATOM 69 CD1 TRP A 5 51.418 5.087 8.989 1.00 0.00 C ATOM 70 CD2 TRP A 5 50.431 3.404 7.864 1.00 0.00 C ATOM 71 NE1 TRP A 5 50.184 4.818 9.555 1.00 0.00 N ATOM 72 CE2 TRP A 5 49.534 3.791 8.901 1.00 0.00 C ATOM 73 CE3 TRP A 5 50.042 2.349 6.999 1.00 0.00 C ATOM 74 CZ2 TRP A 5 48.292 3.153 9.074 1.00 0.00 C ATOM 75 CZ3 TRP A 5 48.795 1.705 7.170 1.00 0.00 C ATOM 76 CH2 TRP A 5 47.922 2.107 8.206 1.00 0.00 C ATOM 0 H TRP A 5 54.366 3.913 5.169 1.00 0.00 H new ATOM 0 HA TRP A 5 51.658 4.006 5.290 1.00 0.00 H new ATOM 0 HB2 TRP A 5 53.278 3.231 7.075 1.00 0.00 H new ATOM 0 HB3 TRP A 5 53.591 4.907 7.481 1.00 0.00 H new ATOM 0 HD1 TRP A 5 52.110 5.845 9.325 1.00 0.00 H new ATOM 0 HE1 TRP A 5 49.802 5.318 10.358 1.00 0.00 H new ATOM 0 HE3 TRP A 5 50.703 2.036 6.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 47.627 3.463 9.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 48.509 0.903 6.506 1.00 0.00 H new ATOM 0 HH2 TRP A 5 46.970 1.612 8.332 1.00 0.00 H new ATOM 87 N LEU A 6 52.888 7.000 5.278 1.00 0.00 N ATOM 88 CA LEU A 6 52.593 8.431 5.232 1.00 0.00 C ATOM 89 C LEU A 6 52.458 8.915 3.787 1.00 0.00 C ATOM 90 O LEU A 6 51.842 9.952 3.539 1.00 0.00 O ATOM 91 CB LEU A 6 53.715 9.214 5.925 1.00 0.00 C ATOM 92 CG LEU A 6 54.072 8.555 7.265 1.00 0.00 C ATOM 93 CD1 LEU A 6 55.197 9.353 7.932 1.00 0.00 C ATOM 94 CD2 LEU A 6 52.840 8.532 8.184 1.00 0.00 C ATOM 0 H LEU A 6 53.834 6.761 4.980 1.00 0.00 H new ATOM 0 HA LEU A 6 51.648 8.601 5.748 1.00 0.00 H new ATOM 0 HB2 LEU A 6 54.595 9.248 5.283 1.00 0.00 H new ATOM 0 HB3 LEU A 6 53.401 10.244 6.091 1.00 0.00 H new ATOM 0 HG LEU A 6 54.400 7.531 7.089 1.00 0.00 H new ATOM 0 HD11 LEU A 6 55.456 8.891 8.885 1.00 0.00 H new ATOM 0 HD12 LEU A 6 56.072 9.360 7.283 1.00 0.00 H new ATOM 0 HD13 LEU A 6 54.864 10.377 8.104 1.00 0.00 H new ATOM 0 HD21 LEU A 6 53.102 8.063 9.132 1.00 0.00 H new ATOM 0 HD22 LEU A 6 52.502 9.552 8.365 1.00 0.00 H new ATOM 0 HD23 LEU A 6 52.041 7.964 7.707 1.00 0.00 H new ATOM 106 N GLU A 7 53.030 8.176 2.830 1.00 0.00 N ATOM 107 CA GLU A 7 52.938 8.590 1.430 1.00 0.00 C ATOM 108 C GLU A 7 51.518 8.365 0.907 1.00 0.00 C ATOM 109 O GLU A 7 51.172 8.802 -0.191 1.00 0.00 O ATOM 110 CB GLU A 7 53.949 7.806 0.575 1.00 0.00 C ATOM 111 CG GLU A 7 54.266 8.576 -0.715 1.00 0.00 C ATOM 112 CD GLU A 7 55.137 9.792 -0.388 1.00 0.00 C ATOM 113 OE1 GLU A 7 56.322 9.604 -0.168 1.00 0.00 O ATOM 114 OE2 GLU A 7 54.604 10.889 -0.365 1.00 0.00 O ATOM 0 H GLU A 7 53.547 7.312 2.994 1.00 0.00 H new ATOM 0 HA GLU A 7 53.173 9.652 1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 7 54.865 7.641 1.143 1.00 0.00 H new ATOM 0 HB3 GLU A 7 53.544 6.824 0.330 1.00 0.00 H new ATOM 0 HG2 GLU A 7 54.783 7.926 -1.421 1.00 0.00 H new ATOM 0 HG3 GLU A 7 53.342 8.897 -1.195 1.00 0.00 H new ATOM 121 N ARG A 8 50.703 7.680 1.704 1.00 0.00 N ATOM 122 CA ARG A 8 49.326 7.401 1.316 1.00 0.00 C ATOM 123 C ARG A 8 48.595 8.696 0.970 1.00 0.00 C ATOM 124 O ARG A 8 48.511 9.611 1.790 1.00 0.00 O ATOM 125 CB ARG A 8 48.596 6.679 2.462 1.00 0.00 C ATOM 126 CG ARG A 8 47.303 6.002 1.943 1.00 0.00 C ATOM 127 CD ARG A 8 47.605 4.588 1.419 1.00 0.00 C ATOM 128 NE ARG A 8 46.498 4.145 0.525 1.00 0.00 N ATOM 129 CZ ARG A 8 45.330 3.853 1.028 1.00 0.00 C ATOM 130 NH1 ARG A 8 44.249 4.057 0.327 1.00 0.00 N ATOM 131 NH2 ARG A 8 45.243 3.358 2.233 1.00 0.00 N ATOM 0 H ARG A 8 50.971 7.310 2.616 1.00 0.00 H new ATOM 0 HA ARG A 8 49.336 6.760 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 8 49.253 5.930 2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 8 48.349 7.391 3.249 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.567 5.949 2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.865 6.605 1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.550 4.584 0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.714 3.895 2.253 1.00 0.00 H new ATOM 0 HE ARG A 8 46.653 4.070 -0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 8 44.317 4.445 -0.614 1.00 0.00 H new ATOM 0 HH12 ARG A 8 43.336 3.829 0.720 1.00 0.00 H new ATOM 0 HH21 ARG A 8 46.088 3.199 2.781 1.00 0.00 H new ATOM 0 HH22 ARG A 8 44.330 3.130 2.626 1.00 0.00 H new ATOM 145 N ILE A 9 48.074 8.769 -0.250 1.00 0.00 N ATOM 146 CA ILE A 9 47.358 9.961 -0.694 1.00 0.00 C ATOM 147 C ILE A 9 46.030 10.105 0.044 1.00 0.00 C ATOM 148 O ILE A 9 45.299 11.073 -0.161 1.00 0.00 O ATOM 149 CB ILE A 9 47.088 9.926 -2.216 1.00 0.00 C ATOM 150 CG1 ILE A 9 46.437 8.588 -2.630 1.00 0.00 C ATOM 151 CG2 ILE A 9 48.416 10.082 -2.961 1.00 0.00 C ATOM 152 CD1 ILE A 9 44.980 8.485 -2.117 1.00 0.00 C ATOM 0 H ILE A 9 48.133 8.024 -0.944 1.00 0.00 H new ATOM 0 HA ILE A 9 47.995 10.816 -0.468 1.00 0.00 H new ATOM 0 HB ILE A 9 46.407 10.739 -2.468 1.00 0.00 H new ATOM 0 HG12 ILE A 9 46.449 8.497 -3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 9 47.023 7.759 -2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 9 48.235 10.058 -4.036 1.00 0.00 H new ATOM 0 HG22 ILE A 9 48.875 11.033 -2.691 1.00 0.00 H new ATOM 0 HG23 ILE A 9 49.085 9.266 -2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 9 44.552 7.531 -2.426 1.00 0.00 H new ATOM 0 HD12 ILE A 9 44.972 8.551 -1.029 1.00 0.00 H new ATOM 0 HD13 ILE A 9 44.389 9.300 -2.534 1.00 0.00 H new ATOM 164 N GLY A 10 45.722 9.137 0.901 1.00 0.00 N ATOM 165 CA GLY A 10 44.483 9.167 1.658 1.00 0.00 C ATOM 166 C GLY A 10 44.535 10.155 2.801 1.00 0.00 C ATOM 167 O GLY A 10 44.590 9.766 3.969 1.00 0.00 O ATOM 0 H GLY A 10 46.313 8.326 1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.659 9.427 0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.275 8.171 2.050 1.00 0.00 H new ATOM 171 N LYS A 11 44.510 11.441 2.469 1.00 0.00 N ATOM 172 CA LYS A 11 44.545 12.482 3.489 1.00 0.00 C ATOM 173 C LYS A 11 43.465 12.223 4.531 1.00 0.00 C ATOM 174 O LYS A 11 43.623 12.558 5.706 1.00 0.00 O ATOM 175 CB LYS A 11 44.317 13.854 2.848 1.00 0.00 C ATOM 176 CG LYS A 11 44.568 14.958 3.883 1.00 0.00 C ATOM 177 CD LYS A 11 44.616 16.323 3.184 1.00 0.00 C ATOM 178 CE LYS A 11 43.244 16.667 2.589 1.00 0.00 C ATOM 179 NZ LYS A 11 43.181 18.129 2.311 1.00 0.00 N ATOM 0 H LYS A 11 44.466 11.786 1.510 1.00 0.00 H new ATOM 0 HA LYS A 11 45.523 12.469 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 11 44.984 13.983 1.996 1.00 0.00 H new ATOM 0 HB3 LYS A 11 43.298 13.924 2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 11 43.778 14.951 4.634 1.00 0.00 H new ATOM 0 HG3 LYS A 11 45.507 14.773 4.405 1.00 0.00 H new ATOM 0 HD2 LYS A 11 44.914 17.093 3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 11 45.368 16.309 2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 11 43.081 16.103 1.670 1.00 0.00 H new ATOM 0 HE3 LYS A 11 42.452 16.382 3.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 42.252 18.366 1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 43.319 18.657 3.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 43.928 18.386 1.635 1.00 0.00 H new ATOM 193 N ALA A 12 42.364 11.621 4.088 1.00 0.00 N ATOM 194 CA ALA A 12 41.257 11.315 4.983 1.00 0.00 C ATOM 195 C ALA A 12 40.307 10.320 4.329 1.00 0.00 C ATOM 196 O ALA A 12 39.324 9.894 4.936 1.00 0.00 O ATOM 197 CB ALA A 12 40.511 12.593 5.322 1.00 0.00 C ATOM 0 H ALA A 12 42.217 11.338 3.119 1.00 0.00 H new ATOM 0 HA ALA A 12 41.652 10.871 5.897 1.00 0.00 H new ATOM 0 HB1 ALA A 12 39.682 12.364 5.992 1.00 0.00 H new ATOM 0 HB2 ALA A 12 41.190 13.292 5.811 1.00 0.00 H new ATOM 0 HB3 ALA A 12 40.124 13.042 4.407 1.00 0.00 H new ATOM 203 N GLY A 13 40.606 9.955 3.087 1.00 0.00 N ATOM 204 CA GLY A 13 39.774 9.014 2.361 1.00 0.00 C ATOM 205 C GLY A 13 38.307 9.390 2.428 1.00 0.00 C ATOM 206 O GLY A 13 37.434 8.524 2.426 1.00 0.00 O ATOM 0 H GLY A 13 41.415 10.297 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 13 40.092 8.976 1.319 1.00 0.00 H new ATOM 0 HA3 GLY A 13 39.912 8.014 2.773 1.00 0.00 H new ATOM 210 N PHE A 14 38.036 10.695 2.487 1.00 0.00 N ATOM 211 CA PHE A 14 36.658 11.191 2.556 1.00 0.00 C ATOM 212 C PHE A 14 36.535 12.514 1.805 1.00 0.00 C ATOM 213 O PHE A 14 35.432 13.005 1.568 1.00 0.00 O ATOM 214 CB PHE A 14 36.246 11.384 4.019 1.00 0.00 C ATOM 215 CG PHE A 14 34.761 11.678 4.097 1.00 0.00 C ATOM 216 CD1 PHE A 14 34.303 12.945 4.534 1.00 0.00 C ATOM 217 CD2 PHE A 14 33.826 10.683 3.732 1.00 0.00 C ATOM 218 CE1 PHE A 14 32.919 13.211 4.604 1.00 0.00 C ATOM 219 CE2 PHE A 14 32.442 10.951 3.803 1.00 0.00 C ATOM 220 CZ PHE A 14 31.989 12.215 4.238 1.00 0.00 C ATOM 0 H PHE A 14 38.748 11.425 2.488 1.00 0.00 H new ATOM 0 HA PHE A 14 35.998 10.459 2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 14 36.480 10.488 4.594 1.00 0.00 H new ATOM 0 HB3 PHE A 14 36.813 12.203 4.461 1.00 0.00 H new ATOM 0 HD1 PHE A 14 35.014 13.708 4.814 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.171 9.716 3.398 1.00 0.00 H new ATOM 0 HE1 PHE A 14 32.571 14.177 4.938 1.00 0.00 H new ATOM 0 HE2 PHE A 14 31.729 10.189 3.524 1.00 0.00 H new ATOM 0 HZ PHE A 14 30.930 12.420 4.291 1.00 0.00 H new ATOM 230 N ILE A 15 37.680 13.078 1.426 1.00 0.00 N ATOM 231 CA ILE A 15 37.705 14.341 0.687 1.00 0.00 C ATOM 232 C ILE A 15 39.007 14.464 -0.090 1.00 0.00 C ATOM 233 O ILE A 15 39.570 15.551 -0.211 1.00 0.00 O ATOM 234 CB ILE A 15 37.583 15.554 1.631 1.00 0.00 C ATOM 235 CG1 ILE A 15 38.663 15.459 2.717 1.00 0.00 C ATOM 236 CG2 ILE A 15 36.194 15.577 2.280 1.00 0.00 C ATOM 237 CD1 ILE A 15 38.510 16.615 3.715 1.00 0.00 C ATOM 0 H ILE A 15 38.601 12.683 1.617 1.00 0.00 H new ATOM 0 HA ILE A 15 36.853 14.336 0.007 1.00 0.00 H new ATOM 0 HB ILE A 15 37.718 16.472 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 15 38.583 14.505 3.238 1.00 0.00 H new ATOM 0 HG13 ILE A 15 39.652 15.491 2.261 1.00 0.00 H new ATOM 0 HG21 ILE A 15 36.117 16.437 2.945 1.00 0.00 H new ATOM 0 HG22 ILE A 15 35.431 15.649 1.505 1.00 0.00 H new ATOM 0 HG23 ILE A 15 36.045 14.661 2.852 1.00 0.00 H new ATOM 0 HD11 ILE A 15 39.281 16.538 4.482 1.00 0.00 H new ATOM 0 HD12 ILE A 15 38.613 17.565 3.190 1.00 0.00 H new ATOM 0 HD13 ILE A 15 37.527 16.564 4.183 1.00 0.00 H new ATOM 249 N ILE A 16 39.481 13.337 -0.612 1.00 0.00 N ATOM 250 CA ILE A 16 40.724 13.314 -1.377 1.00 0.00 C ATOM 251 C ILE A 16 40.676 12.193 -2.417 1.00 0.00 C ATOM 252 O ILE A 16 41.397 12.222 -3.413 1.00 0.00 O ATOM 253 CB ILE A 16 41.924 13.106 -0.427 1.00 0.00 C ATOM 254 CG1 ILE A 16 43.251 13.363 -1.168 1.00 0.00 C ATOM 255 CG2 ILE A 16 41.917 11.673 0.120 1.00 0.00 C ATOM 256 CD1 ILE A 16 43.395 14.854 -1.553 1.00 0.00 C ATOM 0 H ILE A 16 39.025 12.429 -0.520 1.00 0.00 H new ATOM 0 HA ILE A 16 40.843 14.268 -1.891 1.00 0.00 H new ATOM 0 HB ILE A 16 41.835 13.813 0.398 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.088 13.065 -0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.295 12.747 -2.066 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.766 11.535 0.789 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.991 11.497 0.668 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.988 10.967 -0.708 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.340 15.006 -2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.571 15.143 -2.205 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.376 15.466 -0.651 1.00 0.00 H new ATOM 268 N ILE A 17 39.807 11.212 -2.175 1.00 0.00 N ATOM 269 CA ILE A 17 39.647 10.082 -3.096 1.00 0.00 C ATOM 270 C ILE A 17 38.594 10.419 -4.153 1.00 0.00 C ATOM 271 O ILE A 17 38.240 9.581 -4.982 1.00 0.00 O ATOM 272 CB ILE A 17 39.221 8.791 -2.335 1.00 0.00 C ATOM 273 CG1 ILE A 17 38.234 9.132 -1.206 1.00 0.00 C ATOM 274 CG2 ILE A 17 40.455 8.124 -1.719 1.00 0.00 C ATOM 275 CD1 ILE A 17 36.994 9.841 -1.768 1.00 0.00 C ATOM 0 H ILE A 17 39.204 11.175 -1.353 1.00 0.00 H new ATOM 0 HA ILE A 17 40.609 9.899 -3.576 1.00 0.00 H new ATOM 0 HB ILE A 17 38.742 8.117 -3.045 1.00 0.00 H new ATOM 0 HG12 ILE A 17 37.935 8.220 -0.689 1.00 0.00 H new ATOM 0 HG13 ILE A 17 38.722 9.770 -0.470 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.154 7.221 -1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.159 7.862 -2.509 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.931 8.813 -1.022 1.00 0.00 H new ATOM 0 HD11 ILE A 17 36.308 10.074 -0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 17 37.296 10.764 -2.263 1.00 0.00 H new ATOM 0 HD13 ILE A 17 36.497 9.189 -2.486 1.00 0.00 H new ATOM 287 N GLY A 18 38.101 11.653 -4.111 1.00 0.00 N ATOM 288 CA GLY A 18 37.095 12.095 -5.059 1.00 0.00 C ATOM 289 C GLY A 18 36.916 13.601 -5.030 1.00 0.00 C ATOM 290 O GLY A 18 36.686 14.228 -6.064 1.00 0.00 O ATOM 0 H GLY A 18 38.383 12.359 -3.432 1.00 0.00 H new ATOM 0 HA2 GLY A 18 37.380 11.782 -6.064 1.00 0.00 H new ATOM 0 HA3 GLY A 18 36.145 11.612 -4.832 1.00 0.00 H new ATOM 294 N GLY A 19 37.024 14.184 -3.839 1.00 0.00 N ATOM 295 CA GLY A 19 36.875 15.621 -3.688 1.00 0.00 C ATOM 296 C GLY A 19 38.096 16.371 -4.182 1.00 0.00 C ATOM 297 O GLY A 19 38.108 17.602 -4.218 1.00 0.00 O ATOM 0 H GLY A 19 37.213 13.683 -2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 19 35.996 15.955 -4.240 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.702 15.860 -2.639 1.00 0.00 H new ATOM 301 N ALA A 20 39.127 15.625 -4.565 1.00 0.00 N ATOM 302 CA ALA A 20 40.358 16.234 -5.058 1.00 0.00 C ATOM 303 C ALA A 20 40.113 16.924 -6.398 1.00 0.00 C ATOM 304 O ALA A 20 40.371 18.118 -6.547 1.00 0.00 O ATOM 305 CB ALA A 20 41.435 15.171 -5.209 1.00 0.00 C ATOM 0 H ALA A 20 39.136 14.605 -4.544 1.00 0.00 H new ATOM 0 HA ALA A 20 40.691 16.982 -4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 20 42.352 15.632 -5.577 1.00 0.00 H new ATOM 0 HB2 ALA A 20 41.626 14.706 -4.242 1.00 0.00 H new ATOM 0 HB3 ALA A 20 41.101 14.412 -5.916 1.00 0.00 H new ATOM 311 N LEU A 21 39.614 16.162 -7.365 1.00 0.00 N ATOM 312 CA LEU A 21 39.335 16.705 -8.691 1.00 0.00 C ATOM 313 C LEU A 21 40.631 17.157 -9.367 1.00 0.00 C ATOM 314 O LEU A 21 40.616 17.644 -10.499 1.00 0.00 O ATOM 315 CB LEU A 21 38.352 17.890 -8.570 1.00 0.00 C ATOM 316 CG LEU A 21 37.601 18.121 -9.909 1.00 0.00 C ATOM 317 CD1 LEU A 21 36.366 17.211 -10.000 1.00 0.00 C ATOM 318 CD2 LEU A 21 37.139 19.582 -10.000 1.00 0.00 C ATOM 0 H LEU A 21 39.395 15.172 -7.258 1.00 0.00 H new ATOM 0 HA LEU A 21 38.882 15.927 -9.305 1.00 0.00 H new ATOM 0 HB2 LEU A 21 37.634 17.693 -7.774 1.00 0.00 H new ATOM 0 HB3 LEU A 21 38.896 18.793 -8.292 1.00 0.00 H new ATOM 0 HG LEU A 21 38.283 17.889 -10.727 1.00 0.00 H new ATOM 0 HD11 LEU A 21 35.853 17.387 -10.945 1.00 0.00 H new ATOM 0 HD12 LEU A 21 36.678 16.168 -9.946 1.00 0.00 H new ATOM 0 HD13 LEU A 21 35.690 17.431 -9.174 1.00 0.00 H new ATOM 0 HD21 LEU A 21 36.613 19.739 -10.941 1.00 0.00 H new ATOM 0 HD22 LEU A 21 36.470 19.805 -9.169 1.00 0.00 H new ATOM 0 HD23 LEU A 21 38.006 20.241 -9.955 1.00 0.00 H new ATOM 330 N ASP A 22 41.750 16.993 -8.666 1.00 0.00 N ATOM 331 CA ASP A 22 43.048 17.388 -9.206 1.00 0.00 C ATOM 332 C ASP A 22 43.548 16.356 -10.213 1.00 0.00 C ATOM 333 O ASP A 22 44.754 16.156 -10.363 1.00 0.00 O ATOM 334 CB ASP A 22 44.064 17.526 -8.071 1.00 0.00 C ATOM 335 CG ASP A 22 45.377 18.083 -8.625 1.00 0.00 C ATOM 336 OD1 ASP A 22 46.405 17.471 -8.386 1.00 0.00 O ATOM 337 OD2 ASP A 22 45.333 19.111 -9.280 1.00 0.00 O ATOM 0 H ASP A 22 41.785 16.592 -7.729 1.00 0.00 H new ATOM 0 HA ASP A 22 42.933 18.347 -9.712 1.00 0.00 H new ATOM 0 HB2 ASP A 22 43.674 18.188 -7.298 1.00 0.00 H new ATOM 0 HB3 ASP A 22 44.237 16.557 -7.603 1.00 0.00 H new ATOM 342 N HIS A 23 42.616 15.705 -10.901 1.00 0.00 N ATOM 343 CA HIS A 23 42.977 14.696 -11.892 1.00 0.00 C ATOM 344 C HIS A 23 43.939 13.676 -11.289 1.00 0.00 C ATOM 345 O HIS A 23 45.096 13.583 -11.701 1.00 0.00 O ATOM 346 CB HIS A 23 43.632 15.363 -13.103 1.00 0.00 C ATOM 347 CG HIS A 23 42.637 16.269 -13.775 1.00 0.00 C ATOM 348 ND1 HIS A 23 42.661 17.645 -13.608 1.00 0.00 N ATOM 349 CD2 HIS A 23 41.584 16.012 -14.618 1.00 0.00 C ATOM 350 CE1 HIS A 23 41.652 18.160 -14.333 1.00 0.00 C ATOM 351 NE2 HIS A 23 40.964 17.207 -14.969 1.00 0.00 N ATOM 0 H HIS A 23 41.613 15.856 -10.793 1.00 0.00 H new ATOM 0 HA HIS A 23 42.069 14.182 -12.208 1.00 0.00 H new ATOM 0 HB2 HIS A 23 44.506 15.934 -12.789 1.00 0.00 H new ATOM 0 HB3 HIS A 23 43.982 14.605 -13.804 1.00 0.00 H new ATOM 0 HD2 HIS A 23 41.283 15.032 -14.957 1.00 0.00 H new ATOM 0 HE1 HIS A 23 41.426 19.214 -14.394 1.00 0.00 H new ATOM 0 HE2 HIS A 23 40.157 17.330 -15.581 1.00 0.00 H new ATOM 359 N LEU A 24 43.453 12.914 -10.316 1.00 0.00 N ATOM 360 CA LEU A 24 44.281 11.905 -9.665 1.00 0.00 C ATOM 361 C LEU A 24 43.412 10.984 -8.807 1.00 0.00 C ATOM 362 O LEU A 24 42.659 10.162 -9.329 1.00 0.00 O ATOM 363 CB LEU A 24 45.351 12.597 -8.797 1.00 0.00 C ATOM 364 CG LEU A 24 46.571 11.681 -8.605 1.00 0.00 C ATOM 365 CD1 LEU A 24 47.621 12.415 -7.763 1.00 0.00 C ATOM 366 CD2 LEU A 24 46.153 10.381 -7.895 1.00 0.00 C ATOM 0 H LEU A 24 42.498 12.974 -9.963 1.00 0.00 H new ATOM 0 HA LEU A 24 44.777 11.301 -10.425 1.00 0.00 H new ATOM 0 HB2 LEU A 24 45.661 13.530 -9.268 1.00 0.00 H new ATOM 0 HB3 LEU A 24 44.928 12.855 -7.826 1.00 0.00 H new ATOM 0 HG LEU A 24 46.989 11.428 -9.579 1.00 0.00 H new ATOM 0 HD11 LEU A 24 48.489 11.771 -7.623 1.00 0.00 H new ATOM 0 HD12 LEU A 24 47.925 13.328 -8.275 1.00 0.00 H new ATOM 0 HD13 LEU A 24 47.196 12.668 -6.792 1.00 0.00 H new ATOM 0 HD21 LEU A 24 47.026 9.741 -7.765 1.00 0.00 H new ATOM 0 HD22 LEU A 24 45.729 10.619 -6.920 1.00 0.00 H new ATOM 0 HD23 LEU A 24 45.408 9.861 -8.497 1.00 0.00 H new