USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 135 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 15 GLN : amide:sc= -5.74! C(o=-11!,f=-25!) USER MOD Set 1.2: A 18 GLN : amide:sc= -5.11! C(o=-11!,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ -161:sc= 0.246 (180deg=-0.242) USER MOD Single : A 12 SER OG : rot 180:sc= -0.049 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.86 K(o=-1.9,f=-0.53) USER MOD Single : A 19 HIS : no HD1:sc= -2.78! C(o=-2.8!,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 8.119 -3.469 -4.709 1.00 0.00 N ATOM 80 CA ASP A 6 8.690 -2.392 -5.502 1.00 0.00 C ATOM 81 C ASP A 6 9.435 -2.987 -6.698 1.00 0.00 C ATOM 82 O ASP A 6 9.690 -2.293 -7.682 1.00 0.00 O ATOM 83 CB ASP A 6 9.689 -1.574 -4.681 1.00 0.00 C ATOM 84 CG ASP A 6 10.545 -2.387 -3.708 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.384 -3.611 -3.584 1.00 0.00 O ATOM 86 OD2 ASP A 6 11.420 -1.704 -3.051 1.00 0.00 O ATOM 0 HA ASP A 6 7.876 -1.744 -5.829 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.350 -1.042 -5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.141 -0.820 -4.116 1.00 0.00 H new ATOM 92 N VAL A 7 9.763 -4.264 -6.576 1.00 0.00 N ATOM 93 CA VAL A 7 10.473 -4.959 -7.636 1.00 0.00 C ATOM 94 C VAL A 7 9.476 -5.402 -8.708 1.00 0.00 C ATOM 95 O VAL A 7 9.844 -6.095 -9.655 1.00 0.00 O ATOM 96 CB VAL A 7 11.278 -6.122 -7.051 1.00 0.00 C ATOM 97 CG1 VAL A 7 11.830 -7.019 -8.161 1.00 0.00 C ATOM 98 CG2 VAL A 7 12.403 -5.612 -6.148 1.00 0.00 C ATOM 0 H VAL A 7 9.550 -4.836 -5.759 1.00 0.00 H new ATOM 0 HA VAL A 7 11.190 -4.293 -8.115 1.00 0.00 H new ATOM 0 HB VAL A 7 10.604 -6.721 -6.439 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.398 -7.837 -7.719 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.004 -7.425 -8.745 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.482 -6.435 -8.811 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.959 -6.459 -5.746 1.00 0.00 H new ATOM 0 HG22 VAL A 7 13.075 -4.979 -6.727 1.00 0.00 H new ATOM 0 HG23 VAL A 7 11.977 -5.035 -5.327 1.00 0.00 H new ATOM 108 N GLY A 8 8.233 -4.983 -8.523 1.00 0.00 N ATOM 109 CA GLY A 8 7.179 -5.328 -9.463 1.00 0.00 C ATOM 110 C GLY A 8 6.758 -4.108 -10.285 1.00 0.00 C ATOM 111 O GLY A 8 5.567 -3.876 -10.492 1.00 0.00 O ATOM 0 H GLY A 8 7.932 -4.408 -7.736 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.525 -6.118 -10.129 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.318 -5.721 -8.922 1.00 0.00 H new ATOM 115 N ILE A 9 7.757 -3.360 -10.731 1.00 0.00 N ATOM 116 CA ILE A 9 7.504 -2.170 -11.526 1.00 0.00 C ATOM 117 C ILE A 9 8.276 -2.269 -12.843 1.00 0.00 C ATOM 118 O ILE A 9 8.232 -1.353 -13.662 1.00 0.00 O ATOM 119 CB ILE A 9 7.823 -0.910 -10.719 1.00 0.00 C ATOM 120 CG1 ILE A 9 6.555 -0.320 -10.099 1.00 0.00 C ATOM 121 CG2 ILE A 9 8.572 0.114 -11.574 1.00 0.00 C ATOM 122 CD1 ILE A 9 6.587 -0.431 -8.573 1.00 0.00 C ATOM 0 H ILE A 9 8.743 -3.555 -10.557 1.00 0.00 H new ATOM 0 HA ILE A 9 6.447 -2.099 -11.781 1.00 0.00 H new ATOM 0 HB ILE A 9 8.483 -1.189 -9.898 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.457 0.726 -10.389 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.680 -0.841 -10.487 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.786 1.000 -10.976 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.507 -0.321 -11.927 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.957 0.394 -12.429 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.674 -0.004 -8.158 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.660 -1.480 -8.286 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.450 0.112 -8.187 1.00 0.00 H new ATOM 134 N LYS A 10 8.966 -3.389 -13.006 1.00 0.00 N ATOM 135 CA LYS A 10 9.746 -3.619 -14.209 1.00 0.00 C ATOM 136 C LYS A 10 8.915 -3.229 -15.433 1.00 0.00 C ATOM 137 O LYS A 10 9.463 -2.814 -16.453 1.00 0.00 O ATOM 138 CB LYS A 10 10.258 -5.060 -14.248 1.00 0.00 C ATOM 139 CG LYS A 10 11.024 -5.405 -12.969 1.00 0.00 C ATOM 140 CD LYS A 10 10.607 -6.776 -12.432 1.00 0.00 C ATOM 141 CE LYS A 10 9.118 -6.798 -12.083 1.00 0.00 C ATOM 142 NZ LYS A 10 8.804 -7.964 -11.228 1.00 0.00 N ATOM 0 H LYS A 10 9.000 -4.147 -12.324 1.00 0.00 H new ATOM 0 HA LYS A 10 10.635 -2.989 -14.213 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.419 -5.745 -14.369 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.907 -5.196 -15.113 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.095 -5.400 -13.170 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.838 -4.642 -12.213 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.821 -7.543 -13.177 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.195 -7.018 -11.547 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.846 -5.877 -11.567 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.525 -6.839 -12.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.782 -8.154 -11.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.323 -8.797 -11.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.086 -7.762 -10.248 1.00 0.00 H new ATOM 155 N LEU A 11 7.605 -3.375 -15.291 1.00 0.00 N ATOM 156 CA LEU A 11 6.693 -3.043 -16.372 1.00 0.00 C ATOM 157 C LEU A 11 5.479 -2.309 -15.801 1.00 0.00 C ATOM 158 O LEU A 11 4.342 -2.614 -16.158 1.00 0.00 O ATOM 159 CB LEU A 11 6.335 -4.296 -17.174 1.00 0.00 C ATOM 160 CG LEU A 11 7.512 -5.161 -17.628 1.00 0.00 C ATOM 161 CD1 LEU A 11 8.498 -4.348 -18.470 1.00 0.00 C ATOM 162 CD2 LEU A 11 8.194 -5.830 -16.433 1.00 0.00 C ATOM 0 H LEU A 11 7.154 -3.719 -14.443 1.00 0.00 H new ATOM 0 HA LEU A 11 7.170 -2.366 -17.080 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.669 -4.912 -16.570 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.773 -3.990 -18.056 1.00 0.00 H new ATOM 0 HG LEU A 11 7.125 -5.957 -18.265 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.325 -4.987 -18.780 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.989 -3.960 -19.352 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.883 -3.517 -17.878 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.027 -6.439 -16.784 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.565 -5.065 -15.751 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.476 -6.463 -15.912 1.00 0.00 H new ATOM 174 N SER A 12 5.760 -1.358 -14.925 1.00 0.00 N ATOM 175 CA SER A 12 4.705 -0.578 -14.301 1.00 0.00 C ATOM 176 C SER A 12 3.924 0.193 -15.368 1.00 0.00 C ATOM 177 O SER A 12 2.761 -0.109 -15.630 1.00 0.00 O ATOM 178 CB SER A 12 5.275 0.387 -13.259 1.00 0.00 C ATOM 179 OG SER A 12 4.498 1.578 -13.153 1.00 0.00 O ATOM 0 H SER A 12 6.705 -1.109 -14.631 1.00 0.00 H new ATOM 0 HA SER A 12 4.030 -1.264 -13.789 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.314 -0.108 -12.289 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.300 0.645 -13.526 1.00 0.00 H new ATOM 0 HG SER A 12 4.893 2.167 -12.477 1.00 0.00 H new ATOM 185 N GLY A 13 4.595 1.174 -15.953 1.00 0.00 N ATOM 186 CA GLY A 13 3.979 1.991 -16.984 1.00 0.00 C ATOM 187 C GLY A 13 3.312 1.118 -18.049 1.00 0.00 C ATOM 188 O GLY A 13 2.438 1.583 -18.779 1.00 0.00 O ATOM 0 H GLY A 13 5.560 1.421 -15.732 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.238 2.653 -16.535 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.733 2.626 -17.449 1.00 0.00 H new ATOM 192 N ALA A 14 3.749 -0.132 -18.104 1.00 0.00 N ATOM 193 CA ALA A 14 3.205 -1.074 -19.066 1.00 0.00 C ATOM 194 C ALA A 14 1.921 -1.687 -18.505 1.00 0.00 C ATOM 195 O ALA A 14 0.868 -1.618 -19.136 1.00 0.00 O ATOM 196 CB ALA A 14 4.259 -2.132 -19.398 1.00 0.00 C ATOM 0 H ALA A 14 4.474 -0.514 -17.497 1.00 0.00 H new ATOM 0 HA ALA A 14 2.949 -0.566 -19.996 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.850 -2.839 -20.120 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.139 -1.648 -19.822 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.540 -2.664 -18.489 1.00 0.00 H new ATOM 202 N GLN A 15 2.051 -2.273 -17.323 1.00 0.00 N ATOM 203 CA GLN A 15 0.914 -2.898 -16.668 1.00 0.00 C ATOM 204 C GLN A 15 -0.351 -2.069 -16.896 1.00 0.00 C ATOM 205 O GLN A 15 -1.453 -2.613 -16.951 1.00 0.00 O ATOM 206 CB GLN A 15 1.181 -3.092 -15.174 1.00 0.00 C ATOM 207 CG GLN A 15 2.397 -3.991 -14.947 1.00 0.00 C ATOM 208 CD GLN A 15 1.979 -5.345 -14.368 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.853 -5.545 -13.942 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.945 -6.258 -14.376 1.00 0.00 N ATOM 0 H GLN A 15 2.926 -2.328 -16.802 1.00 0.00 H new ATOM 0 HA GLN A 15 0.763 -3.884 -17.107 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.347 -2.124 -14.702 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.305 -3.533 -14.698 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.923 -4.142 -15.890 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.094 -3.501 -14.268 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.865 -6.023 -14.748 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.766 -7.193 -14.010 1.00 0.00 H new ATOM 219 N TYR A 16 -0.151 -0.765 -17.022 1.00 0.00 N ATOM 220 CA TYR A 16 -1.263 0.144 -17.244 1.00 0.00 C ATOM 221 C TYR A 16 -2.371 -0.085 -16.215 1.00 0.00 C ATOM 222 O TYR A 16 -2.696 -1.227 -15.891 1.00 0.00 O ATOM 223 CB TYR A 16 -1.801 -0.178 -18.638 1.00 0.00 C ATOM 224 CG TYR A 16 -2.502 -1.535 -18.736 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.719 -1.729 -18.115 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.917 -2.564 -19.445 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.378 -3.006 -18.206 1.00 0.00 C ATOM 228 CE2 TYR A 16 -2.577 -3.841 -19.537 1.00 0.00 C ATOM 229 CZ TYR A 16 -3.775 -3.998 -18.913 1.00 0.00 C ATOM 230 OH TYR A 16 -4.398 -5.205 -19.000 1.00 0.00 O ATOM 0 H TYR A 16 0.764 -0.317 -16.975 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.936 1.180 -17.153 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.500 0.603 -18.936 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.975 -0.155 -19.349 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.177 -0.923 -17.561 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.965 -2.412 -19.931 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.330 -3.172 -17.723 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.131 -4.655 -20.089 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.852 -5.817 -19.537 1.00 0.00 H new ATOM 240 N GLN A 17 -2.924 1.017 -15.731 1.00 0.00 N ATOM 241 CA GLN A 17 -3.989 0.951 -14.745 1.00 0.00 C ATOM 242 C GLN A 17 -3.840 -0.306 -13.886 1.00 0.00 C ATOM 243 O GLN A 17 -4.833 -0.927 -13.509 1.00 0.00 O ATOM 244 CB GLN A 17 -5.363 0.993 -15.420 1.00 0.00 C ATOM 245 CG GLN A 17 -5.842 -0.415 -15.777 1.00 0.00 C ATOM 246 CD GLN A 17 -6.647 -0.406 -17.078 1.00 0.00 C ATOM 247 OE1 GLN A 17 -7.734 -0.953 -17.170 1.00 0.00 O ATOM 248 NE2 GLN A 17 -6.055 0.243 -18.076 1.00 0.00 N ATOM 0 H GLN A 17 -2.654 1.962 -16.004 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.911 1.823 -14.095 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.084 1.469 -14.755 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.310 1.603 -16.322 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.984 -1.080 -15.880 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.456 -0.810 -14.968 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.144 0.679 -17.932 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.512 0.305 -18.986 1.00 0.00 H new ATOM 257 N GLN A 18 -2.592 -0.645 -13.602 1.00 0.00 N ATOM 258 CA GLN A 18 -2.299 -1.817 -12.794 1.00 0.00 C ATOM 259 C GLN A 18 -2.745 -1.590 -11.348 1.00 0.00 C ATOM 260 O GLN A 18 -2.619 -2.480 -10.509 1.00 0.00 O ATOM 261 CB GLN A 18 -0.813 -2.172 -12.860 1.00 0.00 C ATOM 262 CG GLN A 18 -0.580 -3.635 -12.478 1.00 0.00 C ATOM 263 CD GLN A 18 -1.445 -4.568 -13.329 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.880 -4.231 -14.418 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.669 -5.755 -12.773 1.00 0.00 N ATOM 0 H GLN A 18 -1.771 -0.128 -13.917 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.858 -2.661 -13.198 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.437 -1.991 -13.867 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.251 -1.523 -12.188 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.472 -3.886 -12.611 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.811 -3.780 -11.423 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.274 -5.972 -11.858 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.235 -6.448 -13.262 1.00 0.00 H new ATOM 274 N HIS A 19 -3.256 -0.392 -11.101 1.00 0.00 N ATOM 275 CA HIS A 19 -3.720 -0.036 -9.772 1.00 0.00 C ATOM 276 C HIS A 19 -2.812 -0.680 -8.722 1.00 0.00 C ATOM 277 O HIS A 19 -3.287 -1.153 -7.690 1.00 0.00 O ATOM 278 CB HIS A 19 -5.192 -0.411 -9.593 1.00 0.00 C ATOM 279 CG HIS A 19 -5.409 -1.788 -9.013 1.00 0.00 C ATOM 280 ND1 HIS A 19 -6.013 -1.998 -7.785 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.098 -3.022 -9.504 1.00 0.00 C ATOM 282 CE1 HIS A 19 -6.058 -3.303 -7.558 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.489 -3.936 -8.624 1.00 0.00 N ATOM 0 H HIS A 19 -3.358 0.344 -11.800 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.661 1.044 -9.639 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.667 0.324 -8.944 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.691 -0.353 -10.560 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.615 -3.222 -10.449 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.472 -3.781 -6.683 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.382 -4.945 -8.728 1.00 0.00 H new ATOM 291 N GLY A 20 -1.521 -0.678 -9.021 1.00 0.00 N ATOM 292 CA GLY A 20 -0.543 -1.256 -8.115 1.00 0.00 C ATOM 293 C GLY A 20 0.874 -0.806 -8.479 1.00 0.00 C ATOM 294 O GLY A 20 1.675 -0.496 -7.600 1.00 0.00 O ATOM 0 H GLY A 20 -1.130 -0.286 -9.877 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.771 -0.960 -7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.604 -2.344 -8.153 1.00 0.00 H new ATOM 298 N ARG A 21 1.138 -0.785 -9.777 1.00 0.00 N ATOM 299 CA ARG A 21 2.443 -0.378 -10.268 1.00 0.00 C ATOM 300 C ARG A 21 2.485 1.137 -10.474 1.00 0.00 C ATOM 301 O ARG A 21 3.173 1.848 -9.744 1.00 0.00 O ATOM 302 CB ARG A 21 2.777 -1.074 -11.589 1.00 0.00 C ATOM 303 CG ARG A 21 3.696 -2.275 -11.359 1.00 0.00 C ATOM 304 CD ARG A 21 2.906 -3.585 -11.392 1.00 0.00 C ATOM 305 NE ARG A 21 1.793 -3.530 -10.418 1.00 0.00 N ATOM 306 CZ ARG A 21 1.230 -4.616 -9.849 1.00 0.00 C ATOM 307 NH1 ARG A 21 1.672 -5.855 -10.153 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.241 -4.450 -8.991 1.00 0.00 N ATOM 0 H ARG A 21 0.470 -1.043 -10.504 1.00 0.00 H new ATOM 0 HA ARG A 21 3.182 -0.667 -9.521 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.858 -1.403 -12.074 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.259 -0.367 -12.265 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.472 -2.295 -12.124 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.199 -2.174 -10.397 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.515 -3.758 -12.394 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.564 -4.422 -11.158 1.00 0.00 H new ATOM 0 HE ARG A 21 1.428 -2.613 -10.161 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.437 -5.975 -10.817 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.241 -6.671 -9.719 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.087 -3.511 -8.767 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.195 -5.261 -8.552 1.00 0.00 H new ATOM 321 N ALA A 22 1.739 1.588 -11.473 1.00 0.00 N ATOM 322 CA ALA A 22 1.682 3.006 -11.784 1.00 0.00 C ATOM 323 C ALA A 22 0.687 3.689 -10.843 1.00 0.00 C ATOM 324 O ALA A 22 0.555 4.913 -10.857 1.00 0.00 O ATOM 325 CB ALA A 22 1.314 3.190 -13.258 1.00 0.00 C ATOM 0 H ALA A 22 1.169 0.996 -12.077 1.00 0.00 H new ATOM 0 HA ALA A 22 2.655 3.474 -11.631 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.271 4.254 -13.492 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.067 2.711 -13.884 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.341 2.737 -13.450 1.00 0.00 H new ATOM 331 N LEU A 23 0.013 2.871 -10.050 1.00 0.00 N ATOM 332 CA LEU A 23 -0.967 3.382 -9.106 1.00 0.00 C ATOM 333 C LEU A 23 -1.899 4.360 -9.823 1.00 0.00 C ATOM 334 O LEU A 23 -2.032 5.511 -9.411 1.00 0.00 O ATOM 335 CB LEU A 23 -0.270 3.981 -7.884 1.00 0.00 C ATOM 336 CG LEU A 23 0.404 2.984 -6.939 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.017 3.698 -5.733 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.572 1.883 -6.517 1.00 0.00 C ATOM 0 H LEU A 23 0.126 1.857 -10.041 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.588 2.571 -8.725 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.483 4.688 -8.231 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.004 4.551 -7.315 1.00 0.00 H new ATOM 0 HG LEU A 23 1.221 2.503 -7.477 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.489 2.966 -5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.764 4.414 -6.075 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.235 4.224 -5.185 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.068 1.188 -5.846 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.424 2.329 -6.004 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.920 1.347 -7.400 1.00 0.00 H new