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= -0.995 K(o=-0.99,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 39 N ARG A 4 55.858 4.623 4.487 1.00 0.00 N ATOM 40 CA ARG A 4 54.946 5.397 5.056 1.00 0.00 C ATOM 41 C ARG A 4 53.727 4.615 5.475 1.00 0.00 C ATOM 42 O ARG A 4 52.837 5.102 6.168 1.00 0.00 O ATOM 43 CB ARG A 4 54.577 6.629 4.252 1.00 0.00 C ATOM 44 CG ARG A 4 55.846 7.375 3.831 1.00 0.00 C ATOM 45 CD ARG A 4 55.464 8.596 2.991 1.00 0.00 C ATOM 46 NE ARG A 4 56.679 9.418 2.729 1.00 0.00 N ATOM 47 CZ ARG A 4 56.630 10.400 1.871 1.00 0.00 C ATOM 48 NH1 ARG A 4 57.618 11.247 1.791 1.00 0.00 N ATOM 49 NH2 ARG A 4 55.592 10.533 1.091 1.00 0.00 N ATOM 0 HA ARG A 4 55.426 5.781 5.956 1.00 0.00 H new ATOM 0 HB2 ARG A 4 54.005 6.341 3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 4 53.939 7.284 4.846 1.00 0.00 H new ATOM 0 HG2 ARG A 4 56.407 7.687 4.712 1.00 0.00 H new ATOM 0 HG3 ARG A 4 56.496 6.714 3.257 1.00 0.00 H new ATOM 0 HD2 ARG A 4 55.017 8.278 2.049 1.00 0.00 H new ATOM 0 HD3 ARG A 4 54.715 9.191 3.514 1.00 0.00 H new ATOM 0 HE ARG A 4 57.549 9.213 3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 4 58.430 11.142 2.399 1.00 0.00 H new ATOM 0 HH12 ARG A 4 57.579 12.014 1.120 1.00 0.00 H new ATOM 0 HH21 ARG A 4 54.820 9.870 1.152 1.00 0.00 H new ATOM 0 HH22 ARG A 4 55.553 11.300 0.420 1.00 0.00 H new ATOM 63 N TRP A 5 53.719 3.386 5.010 1.00 0.00 N ATOM 64 CA TRP A 5 52.625 2.455 5.299 1.00 0.00 C ATOM 65 C TRP A 5 52.187 2.586 6.761 1.00 0.00 C ATOM 66 O TRP A 5 51.074 2.207 7.127 1.00 0.00 O ATOM 67 CB TRP A 5 53.078 1.020 5.026 1.00 0.00 C ATOM 68 CG TRP A 5 51.914 0.094 5.162 1.00 0.00 C ATOM 69 CD1 TRP A 5 51.642 -0.657 6.257 1.00 0.00 C ATOM 70 CD2 TRP A 5 50.864 -0.196 4.195 1.00 0.00 C ATOM 71 NE1 TRP A 5 50.491 -1.390 6.026 1.00 0.00 N ATOM 72 CE2 TRP A 5 49.971 -1.145 4.771 1.00 0.00 C ATOM 73 CE3 TRP A 5 50.597 0.265 2.880 1.00 0.00 C ATOM 74 CZ2 TRP A 5 48.850 -1.621 4.068 1.00 0.00 C ATOM 75 CZ3 TRP A 5 49.469 -0.211 2.170 1.00 0.00 C ATOM 76 CH2 TRP A 5 48.598 -1.152 2.763 1.00 0.00 C ATOM 0 H TRP A 5 54.458 2.996 4.425 1.00 0.00 H new ATOM 0 HA TRP A 5 51.781 2.698 4.654 1.00 0.00 H new ATOM 0 HB2 TRP A 5 53.500 0.945 4.024 1.00 0.00 H new ATOM 0 HB3 TRP A 5 53.865 0.737 5.725 1.00 0.00 H new ATOM 0 HD1 TRP A 5 52.229 -0.680 7.163 1.00 0.00 H new ATOM 0 HE1 TRP A 5 50.077 -2.033 6.701 1.00 0.00 H new ATOM 0 HE3 TRP A 5 51.258 0.983 2.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 48.187 -2.341 4.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 49.273 0.147 1.170 1.00 0.00 H new ATOM 0 HH2 TRP A 5 47.739 -1.512 2.216 1.00 0.00 H new ATOM 87 N LEU A 6 53.080 3.141 7.588 1.00 0.00 N ATOM 88 CA LEU A 6 52.811 3.350 9.013 1.00 0.00 C ATOM 89 C LEU A 6 52.619 4.842 9.301 1.00 0.00 C ATOM 90 O LEU A 6 51.938 5.211 10.258 1.00 0.00 O ATOM 91 CB LEU A 6 53.989 2.802 9.835 1.00 0.00 C ATOM 92 CG LEU A 6 53.817 3.111 11.335 1.00 0.00 C ATOM 93 CD1 LEU A 6 52.471 2.565 11.848 1.00 0.00 C ATOM 94 CD2 LEU A 6 54.966 2.451 12.106 1.00 0.00 C ATOM 0 H LEU A 6 54.003 3.456 7.290 1.00 0.00 H new ATOM 0 HA LEU A 6 51.898 2.824 9.290 1.00 0.00 H new ATOM 0 HB2 LEU A 6 54.066 1.724 9.690 1.00 0.00 H new ATOM 0 HB3 LEU A 6 54.921 3.240 9.476 1.00 0.00 H new ATOM 0 HG LEU A 6 53.831 4.190 11.485 1.00 0.00 H new ATOM 0 HD11 LEU A 6 52.367 2.792 12.909 1.00 0.00 H new ATOM 0 HD12 LEU A 6 51.655 3.031 11.295 1.00 0.00 H new ATOM 0 HD13 LEU A 6 52.437 1.485 11.703 1.00 0.00 H new ATOM 0 HD21 LEU A 6 54.858 2.661 13.170 1.00 0.00 H new ATOM 0 HD22 LEU A 6 54.941 1.373 11.944 1.00 0.00 H new ATOM 0 HD23 LEU A 6 55.917 2.849 11.752 1.00 0.00 H new ATOM 106 N GLU A 7 53.220 5.706 8.468 1.00 0.00 N ATOM 107 CA GLU A 7 53.102 7.156 8.650 1.00 0.00 C ATOM 108 C GLU A 7 52.053 7.727 7.702 1.00 0.00 C ATOM 109 O GLU A 7 51.909 8.943 7.579 1.00 0.00 O ATOM 110 CB GLU A 7 54.451 7.825 8.374 1.00 0.00 C ATOM 111 CG GLU A 7 55.452 7.438 9.467 1.00 0.00 C ATOM 112 CD GLU A 7 55.763 5.943 9.372 1.00 0.00 C ATOM 113 OE1 GLU A 7 55.972 5.334 10.408 1.00 0.00 O ATOM 114 OE2 GLU A 7 55.787 5.433 8.264 1.00 0.00 O ATOM 0 H GLU A 7 53.788 5.426 7.668 1.00 0.00 H new ATOM 0 HA GLU A 7 52.798 7.353 9.678 1.00 0.00 H new ATOM 0 HB2 GLU A 7 54.827 7.518 7.398 1.00 0.00 H new ATOM 0 HB3 GLU A 7 54.331 8.908 8.344 1.00 0.00 H new ATOM 0 HG2 GLU A 7 56.368 8.018 9.357 1.00 0.00 H new ATOM 0 HG3 GLU A 7 55.042 7.673 10.449 1.00 0.00 H new ATOM 121 N ARG A 8 51.321 6.842 7.034 1.00 0.00 N ATOM 122 CA ARG A 8 50.288 7.271 6.098 1.00 0.00 C ATOM 123 C ARG A 8 49.342 8.263 6.766 1.00 0.00 C ATOM 124 O ARG A 8 48.675 7.937 7.747 1.00 0.00 O ATOM 125 CB ARG A 8 49.497 6.059 5.600 1.00 0.00 C ATOM 126 CG ARG A 8 48.535 6.495 4.492 1.00 0.00 C ATOM 127 CD ARG A 8 47.896 5.259 3.855 1.00 0.00 C ATOM 128 NE ARG A 8 47.027 4.578 4.856 1.00 0.00 N ATOM 129 CZ ARG A 8 46.154 3.688 4.466 1.00 0.00 C ATOM 130 NH1 ARG A 8 46.194 2.478 4.953 1.00 0.00 N ATOM 131 NH2 ARG A 8 45.243 4.010 3.590 1.00 0.00 N ATOM 0 H ARG A 8 51.422 5.831 7.122 1.00 0.00 H new ATOM 0 HA ARG A 8 50.770 7.760 5.251 1.00 0.00 H new ATOM 0 HB2 ARG A 8 50.179 5.296 5.224 1.00 0.00 H new ATOM 0 HB3 ARG A 8 48.941 5.612 6.424 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.763 7.146 4.902 1.00 0.00 H new ATOM 0 HG3 ARG A 8 49.070 7.071 3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.308 5.548 2.984 1.00 0.00 H new ATOM 0 HD3 ARG A 8 48.670 4.576 3.505 1.00 0.00 H new ATOM 0 HE ARG A 8 47.114 4.807 5.846 1.00 0.00 H new ATOM 0 HH11 ARG A 8 46.907 2.227 5.638 1.00 0.00 H new ATOM 0 HH12 ARG A 8 45.512 1.783 4.649 1.00 0.00 H new ATOM 0 HH21 ARG A 8 45.213 4.956 3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 8 44.561 3.316 3.285 1.00 0.00 H new ATOM 145 N ILE A 9 49.293 9.478 6.227 1.00 0.00 N ATOM 146 CA ILE A 9 48.427 10.514 6.781 1.00 0.00 C ATOM 147 C ILE A 9 46.964 10.092 6.698 1.00 0.00 C ATOM 148 O ILE A 9 46.144 10.499 7.522 1.00 0.00 O ATOM 149 CB ILE A 9 48.602 11.843 6.020 1.00 0.00 C ATOM 150 CG1 ILE A 9 48.302 11.623 4.529 1.00 0.00 C ATOM 151 CG2 ILE A 9 50.042 12.347 6.190 1.00 0.00 C ATOM 152 CD1 ILE A 9 48.593 12.903 3.735 1.00 0.00 C ATOM 0 H ILE A 9 49.837 9.768 5.415 1.00 0.00 H new ATOM 0 HA ILE A 9 48.711 10.654 7.824 1.00 0.00 H new ATOM 0 HB ILE A 9 47.912 12.585 6.421 1.00 0.00 H new ATOM 0 HG12 ILE A 9 48.909 10.803 4.146 1.00 0.00 H new ATOM 0 HG13 ILE A 9 47.259 11.335 4.399 1.00 0.00 H new ATOM 0 HG21 ILE A 9 50.165 13.287 5.651 1.00 0.00 H new ATOM 0 HG22 ILE A 9 50.249 12.505 7.248 1.00 0.00 H new ATOM 0 HG23 ILE A 9 50.736 11.607 5.791 1.00 0.00 H new ATOM 0 HD11 ILE A 9 48.376 12.734 2.680 1.00 0.00 H new ATOM 0 HD12 ILE A 9 47.967 13.713 4.109 1.00 0.00 H new ATOM 0 HD13 ILE A 9 49.643 13.173 3.851 1.00 0.00 H new ATOM 164 N GLY A 10 46.641 9.279 5.697 1.00 0.00 N ATOM 165 CA GLY A 10 45.277 8.817 5.520 1.00 0.00 C ATOM 166 C GLY A 10 44.290 9.968 5.544 1.00 0.00 C ATOM 167 O GLY A 10 43.321 9.952 6.303 1.00 0.00 O ATOM 0 H GLY A 10 47.303 8.931 5.003 1.00 0.00 H new ATOM 0 HA2 GLY A 10 45.193 8.284 4.573 1.00 0.00 H new ATOM 0 HA3 GLY A 10 45.028 8.107 6.308 1.00 0.00 H new ATOM 171 N LYS A 11 44.544 10.974 4.712 1.00 0.00 N ATOM 172 CA LYS A 11 43.670 12.142 4.646 1.00 0.00 C ATOM 173 C LYS A 11 43.902 12.910 3.347 1.00 0.00 C ATOM 174 O LYS A 11 44.611 13.915 3.328 1.00 0.00 O ATOM 175 CB LYS A 11 43.944 13.061 5.839 1.00 0.00 C ATOM 176 CG LYS A 11 42.884 14.162 5.893 1.00 0.00 C ATOM 177 CD LYS A 11 43.101 15.014 7.147 1.00 0.00 C ATOM 178 CE LYS A 11 41.970 16.036 7.272 1.00 0.00 C ATOM 179 NZ LYS A 11 42.196 16.880 8.480 1.00 0.00 N ATOM 0 H LYS A 11 45.342 11.005 4.078 1.00 0.00 H new ATOM 0 HA LYS A 11 42.634 11.804 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 11 43.932 12.485 6.765 1.00 0.00 H new ATOM 0 HB3 LYS A 11 44.937 13.502 5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 11 42.945 14.785 5.001 1.00 0.00 H new ATOM 0 HG3 LYS A 11 41.887 13.722 5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 11 43.130 14.378 8.031 1.00 0.00 H new ATOM 0 HD3 LYS A 11 44.062 15.525 7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 41.930 16.661 6.380 1.00 0.00 H new ATOM 0 HE3 LYS A 11 41.010 15.525 7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 41.428 17.575 8.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 42.213 16.277 9.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 43.105 17.378 8.391 1.00 0.00 H new ATOM 193 N ALA A 12 43.297 12.427 2.263 1.00 0.00 N ATOM 194 CA ALA A 12 43.438 13.071 0.960 1.00 0.00 C ATOM 195 C ALA A 12 42.440 14.216 0.824 1.00 0.00 C ATOM 196 O ALA A 12 41.684 14.282 -0.145 1.00 0.00 O ATOM 197 CB ALA A 12 43.203 12.050 -0.141 1.00 0.00 C ATOM 0 H ALA A 12 42.707 11.595 2.262 1.00 0.00 H new ATOM 0 HA ALA A 12 44.447 13.474 0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 12 43.309 12.532 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 12 43.934 11.246 -0.054 1.00 0.00 H new ATOM 0 HB3 ALA A 12 42.198 11.639 -0.047 1.00 0.00 H new ATOM 203 N GLY A 13 42.440 15.113 1.805 1.00 0.00 N ATOM 204 CA GLY A 13 41.529 16.241 1.787 1.00 0.00 C ATOM 205 C GLY A 13 40.103 15.810 1.510 1.00 0.00 C ATOM 206 O GLY A 13 39.430 16.376 0.651 1.00 0.00 O ATOM 0 H GLY A 13 43.058 15.077 2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 13 41.572 16.758 2.745 1.00 0.00 H new ATOM 0 HA3 GLY A 13 41.848 16.953 1.026 1.00 0.00 H new ATOM 210 N PHE A 14 39.643 14.800 2.240 1.00 0.00 N ATOM 211 CA PHE A 14 38.287 14.292 2.063 1.00 0.00 C ATOM 212 C PHE A 14 38.098 13.763 0.641 1.00 0.00 C ATOM 213 O PHE A 14 37.122 14.094 -0.032 1.00 0.00 O ATOM 214 CB PHE A 14 37.267 15.404 2.349 1.00 0.00 C ATOM 215 CG PHE A 14 35.893 14.801 2.567 1.00 0.00 C ATOM 216 CD1 PHE A 14 34.895 14.922 1.573 1.00 0.00 C ATOM 217 CD2 PHE A 14 35.610 14.116 3.768 1.00 0.00 C ATOM 218 CE1 PHE A 14 33.617 14.359 1.783 1.00 0.00 C ATOM 219 CE2 PHE A 14 34.332 13.553 3.978 1.00 0.00 C ATOM 220 CZ PHE A 14 33.336 13.674 2.984 1.00 0.00 C ATOM 0 H PHE A 14 40.186 14.319 2.957 1.00 0.00 H new ATOM 0 HA PHE A 14 38.127 13.473 2.765 1.00 0.00 H new ATOM 0 HB2 PHE A 14 37.570 15.969 3.231 1.00 0.00 H new ATOM 0 HB3 PHE A 14 37.238 16.106 1.515 1.00 0.00 H new ATOM 0 HD1 PHE A 14 35.110 15.445 0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 14 36.372 14.022 4.528 1.00 0.00 H new ATOM 0 HE1 PHE A 14 32.854 14.453 1.024 1.00 0.00 H new ATOM 0 HE2 PHE A 14 34.116 13.030 4.898 1.00 0.00 H new ATOM 0 HZ PHE A 14 32.359 13.242 3.143 1.00 0.00 H new ATOM 230 N ILE A 15 39.041 12.939 0.195 1.00 0.00 N ATOM 231 CA ILE A 15 38.980 12.364 -1.144 1.00 0.00 C ATOM 232 C ILE A 15 39.009 13.460 -2.204 1.00 0.00 C ATOM 233 O ILE A 15 38.009 13.715 -2.876 1.00 0.00 O ATOM 234 CB ILE A 15 37.702 11.520 -1.332 1.00 0.00 C ATOM 235 CG1 ILE A 15 37.508 10.613 -0.107 1.00 0.00 C ATOM 236 CG2 ILE A 15 37.827 10.658 -2.595 1.00 0.00 C ATOM 237 CD1 ILE A 15 36.278 9.717 -0.306 1.00 0.00 C ATOM 0 H ILE A 15 39.855 12.655 0.740 1.00 0.00 H new ATOM 0 HA ILE A 15 39.852 11.721 -1.259 1.00 0.00 H new ATOM 0 HB ILE A 15 36.843 12.183 -1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 15 38.395 9.998 0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 15 37.384 11.221 0.790 1.00 0.00 H new ATOM 0 HG21 ILE A 15 36.921 10.065 -2.722 1.00 0.00 H new ATOM 0 HG22 ILE A 15 37.963 11.303 -3.463 1.00 0.00 H new ATOM 0 HG23 ILE A 15 38.686 9.993 -2.498 1.00 0.00 H new ATOM 0 HD11 ILE A 15 36.148 9.078 0.567 1.00 0.00 H new ATOM 0 HD12 ILE A 15 35.392 10.339 -0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 15 36.419 9.097 -1.192 1.00 0.00 H new ATOM 249 N ILE A 16 40.169 14.096 -2.356 1.00 0.00 N ATOM 250 CA ILE A 16 40.348 15.164 -3.348 1.00 0.00 C ATOM 251 C ILE A 16 41.667 14.951 -4.086 1.00 0.00 C ATOM 252 O ILE A 16 41.676 14.637 -5.275 1.00 0.00 O ATOM 253 CB ILE A 16 40.357 16.562 -2.668 1.00 0.00 C ATOM 254 CG1 ILE A 16 38.955 16.892 -2.090 1.00 0.00 C ATOM 255 CG2 ILE A 16 40.793 17.649 -3.667 1.00 0.00 C ATOM 256 CD1 ILE A 16 37.992 17.431 -3.169 1.00 0.00 C ATOM 0 H ILE A 16 41.003 13.892 -1.805 1.00 0.00 H new ATOM 0 HA ILE A 16 39.514 15.128 -4.049 1.00 0.00 H new ATOM 0 HB ILE A 16 41.075 16.540 -1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 16 38.529 15.995 -1.640 1.00 0.00 H new ATOM 0 HG13 ILE A 16 39.056 17.630 -1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.793 18.620 -3.171 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.796 17.428 -4.031 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.099 17.670 -4.507 1.00 0.00 H new ATOM 0 HD11 ILE A 16 37.024 17.648 -2.717 1.00 0.00 H new ATOM 0 HD12 ILE A 16 38.403 18.343 -3.601 1.00 0.00 H new ATOM 0 HD13 ILE A 16 37.868 16.683 -3.952 1.00 0.00 H new ATOM 268 N ILE A 17 42.777 15.115 -3.375 1.00 0.00 N ATOM 269 CA ILE A 17 44.085 14.923 -3.989 1.00 0.00 C ATOM 270 C ILE A 17 44.292 13.441 -4.287 1.00 0.00 C ATOM 271 O ILE A 17 45.053 13.072 -5.180 1.00 0.00 O ATOM 272 CB ILE A 17 45.215 15.424 -3.061 1.00 0.00 C ATOM 273 CG1 ILE A 17 46.600 15.133 -3.675 1.00 0.00 C ATOM 274 CG2 ILE A 17 45.112 14.719 -1.708 1.00 0.00 C ATOM 275 CD1 ILE A 17 46.702 15.720 -5.093 1.00 0.00 C ATOM 0 H ILE A 17 42.799 15.376 -2.389 1.00 0.00 H new ATOM 0 HA ILE A 17 44.119 15.500 -4.913 1.00 0.00 H new ATOM 0 HB ILE A 17 45.105 16.501 -2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 17 47.380 15.559 -3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 17 46.769 14.057 -3.709 1.00 0.00 H new ATOM 0 HG21 ILE A 17 45.908 15.071 -1.053 1.00 0.00 H new ATOM 0 HG22 ILE A 17 44.145 14.940 -1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 17 45.209 13.643 -1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 17 47.687 15.503 -5.507 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.936 15.274 -5.727 1.00 0.00 H new ATOM 0 HD13 ILE A 17 46.556 16.799 -5.051 1.00 0.00 H new ATOM 287 N GLY A 18 43.595 12.596 -3.529 1.00 0.00 N ATOM 288 CA GLY A 18 43.688 11.157 -3.709 1.00 0.00 C ATOM 289 C GLY A 18 42.780 10.677 -4.823 1.00 0.00 C ATOM 290 O GLY A 18 43.240 10.080 -5.796 1.00 0.00 O ATOM 0 H GLY A 18 42.961 12.888 -2.785 1.00 0.00 H new ATOM 0 HA2 GLY A 18 44.719 10.883 -3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.421 10.655 -2.779 1.00 0.00 H new ATOM 294 N GLY A 19 41.483 10.939 -4.680 1.00 0.00 N ATOM 295 CA GLY A 19 40.523 10.527 -5.687 1.00 0.00 C ATOM 296 C GLY A 19 40.661 11.333 -6.965 1.00 0.00 C ATOM 297 O GLY A 19 40.421 10.825 -8.059 1.00 0.00 O ATOM 0 H GLY A 19 41.080 11.431 -3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 19 40.661 9.469 -5.909 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.513 10.641 -5.293 1.00 0.00 H new ATOM 301 N ALA A 20 41.050 12.598 -6.824 1.00 0.00 N ATOM 302 CA ALA A 20 41.219 13.469 -7.981 1.00 0.00 C ATOM 303 C ALA A 20 39.979 13.429 -8.872 1.00 0.00 C ATOM 304 O ALA A 20 40.080 13.511 -10.095 1.00 0.00 O ATOM 305 CB ALA A 20 42.440 13.036 -8.778 1.00 0.00 C ATOM 0 H ALA A 20 41.252 13.039 -5.927 1.00 0.00 H new ATOM 0 HA ALA A 20 41.360 14.491 -7.628 1.00 0.00 H new ATOM 0 HB1 ALA A 20 42.562 13.690 -9.641 1.00 0.00 H new ATOM 0 HB2 ALA A 20 43.327 13.099 -8.148 1.00 0.00 H new ATOM 0 HB3 ALA A 20 42.308 12.009 -9.117 1.00 0.00 H new ATOM 311 N LEU A 21 38.812 13.300 -8.249 1.00 0.00 N ATOM 312 CA LEU A 21 37.562 13.249 -8.999 1.00 0.00 C ATOM 313 C LEU A 21 37.290 14.580 -9.699 1.00 0.00 C ATOM 314 O LEU A 21 36.265 14.746 -10.359 1.00 0.00 O ATOM 315 CB LEU A 21 36.393 12.873 -8.063 1.00 0.00 C ATOM 316 CG LEU A 21 35.934 14.070 -7.210 1.00 0.00 C ATOM 317 CD1 LEU A 21 34.902 13.590 -6.188 1.00 0.00 C ATOM 318 CD2 LEU A 21 37.129 14.681 -6.467 1.00 0.00 C ATOM 0 H LEU A 21 38.706 13.229 -7.237 1.00 0.00 H new ATOM 0 HA LEU A 21 37.653 12.481 -9.767 1.00 0.00 H new ATOM 0 HB2 LEU A 21 35.555 12.508 -8.657 1.00 0.00 H new ATOM 0 HB3 LEU A 21 36.700 12.057 -7.409 1.00 0.00 H new ATOM 0 HG LEU A 21 35.495 14.825 -7.862 1.00 0.00 H new ATOM 0 HD11 LEU A 21 34.573 14.433 -5.580 1.00 0.00 H new ATOM 0 HD12 LEU A 21 34.046 13.162 -6.709 1.00 0.00 H new ATOM 0 HD13 LEU A 21 35.351 12.833 -5.545 1.00 0.00 H new ATOM 0 HD21 LEU A 21 36.791 15.526 -5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 21 37.575 13.930 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 21 37.871 15.022 -7.189 1.00 0.00 H new ATOM 330 N ASP A 22 38.214 15.523 -9.549 1.00 0.00 N ATOM 331 CA ASP A 22 38.062 16.834 -10.174 1.00 0.00 C ATOM 332 C ASP A 22 37.936 16.690 -11.687 1.00 0.00 C ATOM 333 O ASP A 22 37.281 17.496 -12.346 1.00 0.00 O ATOM 334 CB ASP A 22 39.268 17.715 -9.842 1.00 0.00 C ATOM 335 CG ASP A 22 39.066 19.105 -10.450 1.00 0.00 C ATOM 336 OD1 ASP A 22 38.975 19.191 -11.663 1.00 0.00 O ATOM 337 OD2 ASP A 22 39.009 20.058 -9.691 1.00 0.00 O ATOM 0 H ASP A 22 39.069 15.407 -9.005 1.00 0.00 H new ATOM 0 HA ASP A 22 37.156 17.300 -9.786 1.00 0.00 H new ATOM 0 HB2 ASP A 22 39.389 17.793 -8.762 1.00 0.00 H new ATOM 0 HB3 ASP A 22 40.180 17.264 -10.233 1.00 0.00 H new ATOM 342 N HIS A 23 38.567 15.653 -12.226 1.00 0.00 N ATOM 343 CA HIS A 23 38.525 15.400 -13.661 1.00 0.00 C ATOM 344 C HIS A 23 39.149 14.045 -13.974 1.00 0.00 C ATOM 345 O HIS A 23 39.610 13.804 -15.090 1.00 0.00 O ATOM 346 CB HIS A 23 39.280 16.502 -14.408 1.00 0.00 C ATOM 347 CG HIS A 23 39.099 16.317 -15.891 1.00 0.00 C ATOM 348 ND1 HIS A 23 37.983 15.695 -16.427 1.00 0.00 N ATOM 349 CD2 HIS A 23 39.883 16.669 -16.961 1.00 0.00 C ATOM 350 CE1 HIS A 23 38.125 15.691 -17.766 1.00 0.00 C ATOM 351 NE2 HIS A 23 39.267 16.274 -18.144 1.00 0.00 N ATOM 0 H HIS A 23 39.112 14.976 -11.693 1.00 0.00 H new ATOM 0 HA HIS A 23 37.485 15.395 -13.986 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.909 17.481 -14.105 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.339 16.469 -14.153 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.834 17.176 -16.895 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.405 15.269 -18.451 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.612 16.402 -19.095 1.00 0.00 H new ATOM 359 N LEU A 24 39.163 13.167 -12.976 1.00 0.00 N ATOM 360 CA LEU A 24 39.736 11.836 -13.145 1.00 0.00 C ATOM 361 C LEU A 24 39.301 10.928 -11.996 1.00 0.00 C ATOM 362 O LEU A 24 38.425 10.079 -12.160 1.00 0.00 O ATOM 363 CB LEU A 24 41.270 11.941 -13.195 1.00 0.00 C ATOM 364 CG LEU A 24 41.926 10.549 -13.128 1.00 0.00 C ATOM 365 CD1 LEU A 24 41.287 9.606 -14.158 1.00 0.00 C ATOM 366 CD2 LEU A 24 43.424 10.691 -13.423 1.00 0.00 C ATOM 0 H LEU A 24 38.786 13.352 -12.046 1.00 0.00 H new ATOM 0 HA LEU A 24 39.378 11.404 -14.080 1.00 0.00 H new ATOM 0 HB2 LEU A 24 41.573 12.445 -14.113 1.00 0.00 H new ATOM 0 HB3 LEU A 24 41.623 12.552 -12.364 1.00 0.00 H new ATOM 0 HG LEU A 24 41.778 10.129 -12.133 1.00 0.00 H new ATOM 0 HD11 LEU A 24 41.761 8.627 -14.098 1.00 0.00 H new ATOM 0 HD12 LEU A 24 40.222 9.507 -13.949 1.00 0.00 H new ATOM 0 HD13 LEU A 24 41.423 10.015 -15.159 1.00 0.00 H new ATOM 0 HD21 LEU A 24 43.898 9.711 -13.378 1.00 0.00 H new ATOM 0 HD22 LEU A 24 43.560 11.115 -14.418 1.00 0.00 H new ATOM 0 HD23 LEU A 24 43.880 11.349 -12.683 1.00 0.00 H new