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 Single : A 10 LYS NZ :NH3+ 153:sc= -0.545 (180deg=-2.01!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -4.87 K(o=-4.9,f=-13!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.24! C(o=-5.2!,f=-6.8!) USER MOD Single : A 18 GLN : amide:sc= -1.82 K(o=-1.8,f=-3.6!) USER MOD Single : A 19 HIS : no HD1:sc= -3.14! C(o=-3.1!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 6.629 -2.984 -5.072 1.00 0.00 N ATOM 80 CA ASP A 6 7.316 -2.585 -6.289 1.00 0.00 C ATOM 81 C ASP A 6 7.441 -3.794 -7.219 1.00 0.00 C ATOM 82 O ASP A 6 7.341 -3.658 -8.438 1.00 0.00 O ATOM 83 CB ASP A 6 8.725 -2.074 -5.985 1.00 0.00 C ATOM 84 CG ASP A 6 8.787 -0.675 -5.370 1.00 0.00 C ATOM 85 OD1 ASP A 6 7.760 0.003 -5.220 1.00 0.00 O ATOM 86 OD2 ASP A 6 9.969 -0.279 -5.035 1.00 0.00 O ATOM 0 HA ASP A 6 6.737 -1.788 -6.756 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.211 -2.775 -5.306 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.302 -2.074 -6.909 1.00 0.00 H new ATOM 92 N VAL A 7 7.658 -4.949 -6.607 1.00 0.00 N ATOM 93 CA VAL A 7 7.798 -6.182 -7.366 1.00 0.00 C ATOM 94 C VAL A 7 6.743 -6.217 -8.472 1.00 0.00 C ATOM 95 O VAL A 7 5.547 -6.128 -8.198 1.00 0.00 O ATOM 96 CB VAL A 7 7.719 -7.385 -6.425 1.00 0.00 C ATOM 97 CG1 VAL A 7 8.728 -7.256 -5.282 1.00 0.00 C ATOM 98 CG2 VAL A 7 6.299 -7.568 -5.885 1.00 0.00 C ATOM 0 H VAL A 7 7.740 -5.058 -5.596 1.00 0.00 H new ATOM 0 HA VAL A 7 8.775 -6.226 -7.848 1.00 0.00 H new ATOM 0 HB VAL A 7 7.976 -8.275 -6.999 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.650 -8.125 -4.628 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.737 -7.199 -5.692 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.517 -6.352 -4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.271 -8.430 -5.219 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.001 -6.675 -5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.612 -7.729 -6.716 1.00 0.00 H new ATOM 108 N GLY A 8 7.223 -6.349 -9.700 1.00 0.00 N ATOM 109 CA GLY A 8 6.336 -6.398 -10.850 1.00 0.00 C ATOM 110 C GLY A 8 6.411 -5.099 -11.655 1.00 0.00 C ATOM 111 O GLY A 8 5.550 -4.835 -12.493 1.00 0.00 O ATOM 0 H GLY A 8 8.215 -6.424 -9.924 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.606 -7.241 -11.486 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.312 -6.565 -10.517 1.00 0.00 H new ATOM 115 N ILE A 9 7.446 -4.323 -11.371 1.00 0.00 N ATOM 116 CA ILE A 9 7.643 -3.058 -12.059 1.00 0.00 C ATOM 117 C ILE A 9 8.315 -3.316 -13.409 1.00 0.00 C ATOM 118 O ILE A 9 8.606 -2.378 -14.151 1.00 0.00 O ATOM 119 CB ILE A 9 8.410 -2.078 -11.168 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.516 -0.913 -10.738 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.688 -1.595 -11.857 1.00 0.00 C ATOM 122 CD1 ILE A 9 8.345 0.215 -10.120 1.00 0.00 C ATOM 0 H ILE A 9 8.157 -4.545 -10.674 1.00 0.00 H new ATOM 0 HA ILE A 9 6.684 -2.583 -12.265 1.00 0.00 H new ATOM 0 HB ILE A 9 8.711 -2.604 -10.262 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.966 -0.535 -11.600 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.777 -1.263 -10.017 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.214 -0.900 -11.202 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.331 -2.449 -12.071 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.431 -1.092 -12.789 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.686 1.031 -9.823 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.875 -0.160 -9.245 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.066 0.580 -10.852 1.00 0.00 H new ATOM 134 N LYS A 10 8.541 -4.591 -13.688 1.00 0.00 N ATOM 135 CA LYS A 10 9.172 -4.984 -14.937 1.00 0.00 C ATOM 136 C LYS A 10 8.263 -4.601 -16.105 1.00 0.00 C ATOM 137 O LYS A 10 8.743 -4.213 -17.169 1.00 0.00 O ATOM 138 CB LYS A 10 9.542 -6.468 -14.905 1.00 0.00 C ATOM 139 CG LYS A 10 10.352 -6.805 -13.652 1.00 0.00 C ATOM 140 CD LYS A 10 11.652 -6.001 -13.605 1.00 0.00 C ATOM 141 CE LYS A 10 11.493 -4.753 -12.733 1.00 0.00 C ATOM 142 NZ LYS A 10 10.836 -5.097 -11.453 1.00 0.00 N ATOM 0 H LYS A 10 8.298 -5.366 -13.071 1.00 0.00 H new ATOM 0 HA LYS A 10 10.111 -4.448 -15.076 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.636 -7.073 -14.930 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.119 -6.722 -15.794 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.758 -6.594 -12.763 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.579 -7.871 -13.638 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.455 -6.624 -13.212 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.940 -5.709 -14.615 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.470 -4.310 -12.540 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.903 -4.005 -13.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.128 -4.419 -10.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.803 -5.056 -11.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.114 -6.057 -11.167 1.00 0.00 H new ATOM 155 N LEU A 11 6.964 -4.722 -15.869 1.00 0.00 N ATOM 156 CA LEU A 11 5.984 -4.393 -16.889 1.00 0.00 C ATOM 157 C LEU A 11 4.982 -3.386 -16.321 1.00 0.00 C ATOM 158 O LEU A 11 3.775 -3.534 -16.506 1.00 0.00 O ATOM 159 CB LEU A 11 5.334 -5.666 -17.436 1.00 0.00 C ATOM 160 CG LEU A 11 6.129 -6.959 -17.251 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.578 -6.782 -17.713 1.00 0.00 C ATOM 162 CD2 LEU A 11 6.044 -7.454 -15.806 1.00 0.00 C ATOM 0 H LEU A 11 6.568 -5.044 -14.986 1.00 0.00 H new ATOM 0 HA LEU A 11 6.466 -3.916 -17.742 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.363 -5.789 -16.957 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.149 -5.526 -18.501 1.00 0.00 H new ATOM 0 HG LEU A 11 5.682 -7.728 -17.881 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.122 -7.716 -17.571 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.593 -6.511 -18.769 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.052 -5.993 -17.129 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.618 -8.375 -15.702 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.451 -6.696 -15.137 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.002 -7.645 -15.547 1.00 0.00 H new ATOM 174 N SER A 12 5.520 -2.383 -15.641 1.00 0.00 N ATOM 175 CA SER A 12 4.688 -1.352 -15.046 1.00 0.00 C ATOM 176 C SER A 12 3.984 -0.551 -16.142 1.00 0.00 C ATOM 177 O SER A 12 2.757 -0.572 -16.241 1.00 0.00 O ATOM 178 CB SER A 12 5.517 -0.422 -14.157 1.00 0.00 C ATOM 179 OG SER A 12 4.937 0.876 -14.056 1.00 0.00 O ATOM 0 H SER A 12 6.522 -2.263 -15.489 1.00 0.00 H new ATOM 0 HA SER A 12 3.938 -1.835 -14.420 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.608 -0.857 -13.162 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.526 -0.338 -14.561 1.00 0.00 H new ATOM 0 HG SER A 12 5.494 1.439 -13.479 1.00 0.00 H new ATOM 185 N GLY A 13 4.789 0.138 -16.938 1.00 0.00 N ATOM 186 CA GLY A 13 4.257 0.945 -18.023 1.00 0.00 C ATOM 187 C GLY A 13 3.373 0.106 -18.948 1.00 0.00 C ATOM 188 O GLY A 13 2.587 0.650 -19.722 1.00 0.00 O ATOM 0 H GLY A 13 5.805 0.154 -16.853 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.679 1.774 -17.615 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.078 1.380 -18.594 1.00 0.00 H new ATOM 192 N ALA A 14 3.530 -1.205 -18.836 1.00 0.00 N ATOM 193 CA ALA A 14 2.754 -2.124 -19.652 1.00 0.00 C ATOM 194 C ALA A 14 1.439 -2.447 -18.940 1.00 0.00 C ATOM 195 O ALA A 14 0.361 -2.206 -19.481 1.00 0.00 O ATOM 196 CB ALA A 14 3.585 -3.376 -19.939 1.00 0.00 C ATOM 0 H ALA A 14 4.183 -1.653 -18.193 1.00 0.00 H new ATOM 0 HA ALA A 14 2.505 -1.670 -20.611 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.004 -4.066 -20.551 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.494 -3.095 -20.472 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.850 -3.860 -18.999 1.00 0.00 H new ATOM 202 N GLN A 15 1.572 -2.986 -17.736 1.00 0.00 N ATOM 203 CA GLN A 15 0.407 -3.344 -16.945 1.00 0.00 C ATOM 204 C GLN A 15 -0.690 -2.289 -17.107 1.00 0.00 C ATOM 205 O GLN A 15 -1.869 -2.624 -17.206 1.00 0.00 O ATOM 206 CB GLN A 15 0.780 -3.527 -15.473 1.00 0.00 C ATOM 207 CG GLN A 15 1.599 -4.802 -15.269 1.00 0.00 C ATOM 208 CD GLN A 15 2.470 -4.700 -14.014 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.003 -4.407 -12.926 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.757 -4.958 -14.227 1.00 0.00 N ATOM 0 H GLN A 15 2.468 -3.183 -17.290 1.00 0.00 H new ATOM 0 HA GLN A 15 0.023 -4.297 -17.309 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.351 -2.665 -15.129 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.125 -3.571 -14.868 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.930 -5.658 -15.183 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.230 -4.977 -16.141 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.081 -5.197 -15.164 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.420 -4.917 -13.453 1.00 0.00 H new ATOM 219 N TYR A 16 -0.262 -1.035 -17.127 1.00 0.00 N ATOM 220 CA TYR A 16 -1.192 0.071 -17.274 1.00 0.00 C ATOM 221 C TYR A 16 -2.314 -0.015 -16.237 1.00 0.00 C ATOM 222 O TYR A 16 -2.807 -1.102 -15.938 1.00 0.00 O ATOM 223 CB TYR A 16 -1.796 -0.069 -18.673 1.00 0.00 C ATOM 224 CG TYR A 16 -2.885 -1.140 -18.776 1.00 0.00 C ATOM 225 CD1 TYR A 16 -4.091 -0.962 -18.130 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.660 -2.283 -19.517 1.00 0.00 C ATOM 227 CE1 TYR A 16 -5.116 -1.969 -18.228 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.684 -3.290 -19.614 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.862 -3.084 -18.965 1.00 0.00 C ATOM 230 OH TYR A 16 -5.830 -4.034 -19.057 1.00 0.00 O ATOM 0 H TYR A 16 0.717 -0.761 -17.044 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.681 1.023 -17.132 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.215 0.891 -18.974 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.000 -0.305 -19.379 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.266 -0.067 -17.551 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.716 -2.421 -20.024 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.065 -1.842 -17.728 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.521 -4.189 -20.189 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.511 -4.773 -19.615 1.00 0.00 H new ATOM 240 N GLN A 17 -2.684 1.147 -15.716 1.00 0.00 N ATOM 241 CA GLN A 17 -3.738 1.217 -14.718 1.00 0.00 C ATOM 242 C GLN A 17 -3.790 -0.080 -13.907 1.00 0.00 C ATOM 243 O GLN A 17 -4.868 -0.551 -13.550 1.00 0.00 O ATOM 244 CB GLN A 17 -5.091 1.509 -15.371 1.00 0.00 C ATOM 245 CG GLN A 17 -5.805 0.213 -15.759 1.00 0.00 C ATOM 246 CD GLN A 17 -6.569 0.381 -17.073 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.143 1.069 -17.986 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.720 -0.285 -17.118 1.00 0.00 N ATOM 0 H GLN A 17 -2.273 2.046 -15.966 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.513 2.039 -14.038 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.715 2.080 -14.683 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.945 2.127 -16.257 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.077 -0.592 -15.858 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.496 -0.077 -14.967 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.018 -0.843 -16.318 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.304 -0.238 -17.953 1.00 0.00 H new ATOM 257 N GLN A 18 -2.610 -0.620 -13.640 1.00 0.00 N ATOM 258 CA GLN A 18 -2.506 -1.853 -12.878 1.00 0.00 C ATOM 259 C GLN A 18 -2.861 -1.602 -11.411 1.00 0.00 C ATOM 260 O GLN A 18 -2.847 -2.524 -10.598 1.00 0.00 O ATOM 261 CB GLN A 18 -1.109 -2.461 -13.008 1.00 0.00 C ATOM 262 CG GLN A 18 -1.160 -3.985 -12.876 1.00 0.00 C ATOM 263 CD GLN A 18 -2.151 -4.588 -13.873 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.473 -4.008 -14.896 1.00 0.00 O ATOM 265 NE2 GLN A 18 -2.616 -5.783 -13.518 1.00 0.00 N ATOM 0 H GLN A 18 -1.717 -0.226 -13.938 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.218 -2.571 -13.286 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.679 -2.190 -13.972 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.456 -2.047 -12.240 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.167 -4.402 -13.047 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.449 -4.256 -11.861 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.305 -6.213 -12.647 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.284 -6.269 -14.117 1.00 0.00 H new ATOM 274 N HIS A 19 -3.169 -0.347 -11.117 1.00 0.00 N ATOM 275 CA HIS A 19 -3.526 0.038 -9.761 1.00 0.00 C ATOM 276 C HIS A 19 -2.628 -0.697 -8.765 1.00 0.00 C ATOM 277 O HIS A 19 -3.088 -1.130 -7.711 1.00 0.00 O ATOM 278 CB HIS A 19 -5.016 -0.201 -9.504 1.00 0.00 C ATOM 279 CG HIS A 19 -5.329 -1.559 -8.924 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.780 -1.734 -7.628 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.252 -2.803 -9.476 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.962 -3.030 -7.420 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.634 -3.691 -8.567 1.00 0.00 N ATOM 0 H HIS A 19 -3.179 0.416 -11.794 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.359 1.107 -9.627 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.385 0.567 -8.824 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.559 -0.084 -10.442 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.934 -3.028 -10.483 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.309 -3.483 -6.503 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.675 -4.701 -8.704 1.00 0.00 H new ATOM 291 N GLY A 20 -1.361 -0.816 -9.137 1.00 0.00 N ATOM 292 CA GLY A 20 -0.393 -1.491 -8.288 1.00 0.00 C ATOM 293 C GLY A 20 0.982 -0.828 -8.391 1.00 0.00 C ATOM 294 O GLY A 20 1.604 -0.520 -7.375 1.00 0.00 O ATOM 0 H GLY A 20 -0.983 -0.457 -10.014 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.734 -1.470 -7.253 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.318 -2.539 -8.578 1.00 0.00 H new ATOM 298 N ARG A 21 1.416 -0.629 -9.627 1.00 0.00 N ATOM 299 CA ARG A 21 2.707 -0.009 -9.875 1.00 0.00 C ATOM 300 C ARG A 21 2.543 1.501 -10.062 1.00 0.00 C ATOM 301 O ARG A 21 2.920 2.282 -9.191 1.00 0.00 O ATOM 302 CB ARG A 21 3.372 -0.601 -11.120 1.00 0.00 C ATOM 303 CG ARG A 21 4.384 -1.682 -10.739 1.00 0.00 C ATOM 304 CD ARG A 21 3.811 -3.079 -10.981 1.00 0.00 C ATOM 305 NE ARG A 21 2.592 -3.275 -10.163 1.00 0.00 N ATOM 306 CZ ARG A 21 2.585 -3.850 -8.941 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.733 -4.292 -8.385 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.438 -3.973 -8.299 1.00 0.00 N ATOM 0 H ARG A 21 0.897 -0.886 -10.467 1.00 0.00 H new ATOM 0 HA ARG A 21 3.341 -0.205 -9.010 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.612 -1.025 -11.776 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.872 0.189 -11.680 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.296 -1.553 -11.322 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.659 -1.574 -9.690 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.574 -3.206 -12.037 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.554 -3.835 -10.728 1.00 0.00 H new ATOM 0 HE ARG A 21 1.702 -2.956 -10.546 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.615 -4.193 -8.888 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.719 -4.725 -7.462 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.575 -3.636 -8.727 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.414 -4.405 -7.375 1.00 0.00 H new ATOM 321 N ALA A 22 1.980 1.866 -11.205 1.00 0.00 N ATOM 322 CA ALA A 22 1.761 3.269 -11.516 1.00 0.00 C ATOM 323 C ALA A 22 0.559 3.782 -10.723 1.00 0.00 C ATOM 324 O ALA A 22 0.258 4.975 -10.745 1.00 0.00 O ATOM 325 CB ALA A 22 1.577 3.433 -13.027 1.00 0.00 C ATOM 0 H ALA A 22 1.669 1.215 -11.926 1.00 0.00 H new ATOM 0 HA ALA A 22 2.625 3.866 -11.225 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.413 4.485 -13.261 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.471 3.082 -13.543 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.716 2.850 -13.354 1.00 0.00 H new ATOM 331 N LEU A 23 -0.097 2.855 -10.038 1.00 0.00 N ATOM 332 CA LEU A 23 -1.261 3.200 -9.239 1.00 0.00 C ATOM 333 C LEU A 23 -2.070 4.279 -9.961 1.00 0.00 C ATOM 334 O LEU A 23 -2.227 5.388 -9.452 1.00 0.00 O ATOM 335 CB LEU A 23 -0.839 3.593 -7.822 1.00 0.00 C ATOM 336 CG LEU A 23 0.043 4.838 -7.706 1.00 0.00 C ATOM 337 CD1 LEU A 23 -0.456 5.762 -6.593 1.00 0.00 C ATOM 338 CD2 LEU A 23 1.512 4.454 -7.515 1.00 0.00 C ATOM 0 H LEU A 23 0.155 1.867 -10.020 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.915 2.335 -9.125 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.739 3.753 -7.227 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.307 2.752 -7.376 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.026 5.393 -8.641 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.188 6.639 -6.532 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.477 6.076 -6.811 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.436 5.230 -5.642 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.117 5.357 -7.435 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.619 3.865 -6.604 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.848 3.866 -8.369 1.00 0.00 H new