USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 131 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0638 USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 1.1 (180deg=0.0822) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.627 K(o=0.63,f=0) USER MOD Single : A 17 HIS : no HE2:sc= 0.632 K(o=0.63,f=-3.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -15.850 -6.634 -2.171 1.00 1.00 N ATOM 44 CA LEU A 4 -15.164 -5.596 -1.407 1.00 1.00 C ATOM 45 C LEU A 4 -14.014 -6.163 -0.578 1.00 1.00 C ATOM 46 O LEU A 4 -12.927 -5.593 -0.582 1.00 1.00 O ATOM 47 CB LEU A 4 -16.154 -4.815 -0.521 1.00 1.00 C ATOM 48 CG LEU A 4 -16.754 -3.559 -1.184 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.710 -2.448 -1.373 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.456 -3.865 -2.513 1.00 1.00 C ATOM 0 HA LEU A 4 -14.730 -4.901 -2.125 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -16.967 -5.481 -0.233 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.645 -4.518 0.396 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.513 -3.198 -0.490 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.179 -1.584 -1.843 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.307 -2.159 -0.402 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -14.902 -2.812 -2.007 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -17.858 -2.943 -2.933 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.740 -4.299 -3.211 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.269 -4.570 -2.341 1.00 1.00 H new ATOM 62 N SER A 5 -14.239 -7.276 0.127 1.00 1.00 N ATOM 63 CA SER A 5 -13.206 -7.894 0.953 1.00 1.00 C ATOM 64 C SER A 5 -11.977 -8.220 0.093 1.00 1.00 C ATOM 65 O SER A 5 -10.887 -7.702 0.329 1.00 1.00 O ATOM 66 CB SER A 5 -13.768 -9.128 1.671 1.00 1.00 C ATOM 67 OG SER A 5 -12.824 -9.648 2.584 1.00 1.00 O ATOM 0 H SER A 5 -15.133 -7.767 0.140 1.00 1.00 H new ATOM 0 HA SER A 5 -12.885 -7.197 1.727 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.684 -8.862 2.199 1.00 1.00 H new ATOM 0 HB3 SER A 5 -14.032 -9.891 0.939 1.00 1.00 H new ATOM 0 HG SER A 5 -13.201 -10.433 3.033 1.00 1.00 H new ATOM 73 N THR A 6 -12.163 -9.045 -0.939 1.00 1.00 N ATOM 74 CA THR A 6 -11.124 -9.416 -1.878 1.00 1.00 C ATOM 75 C THR A 6 -10.422 -8.174 -2.431 1.00 1.00 C ATOM 76 O THR A 6 -9.194 -8.095 -2.435 1.00 1.00 O ATOM 77 CB THR A 6 -11.765 -10.246 -2.995 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.689 -11.153 -2.410 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.707 -11.004 -3.796 1.00 1.00 C ATOM 0 H THR A 6 -13.063 -9.479 -1.142 1.00 1.00 H new ATOM 0 HA THR A 6 -10.359 -10.010 -1.378 1.00 1.00 H new ATOM 0 HB THR A 6 -12.282 -9.581 -3.687 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.109 -11.691 -3.113 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.192 -11.584 -4.581 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.013 -10.294 -4.245 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.161 -11.676 -3.133 1.00 1.00 H new ATOM 102 N VAL A 8 -10.288 -4.943 -1.271 1.00 1.00 N ATOM 103 CA VAL A 8 -9.524 -4.164 -0.311 1.00 1.00 C ATOM 104 C VAL A 8 -8.275 -4.933 0.128 1.00 1.00 C ATOM 105 O VAL A 8 -7.193 -4.355 0.176 1.00 1.00 O ATOM 106 CB VAL A 8 -10.403 -3.636 0.840 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.757 -4.686 1.897 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.712 -2.454 1.531 1.00 1.00 C ATOM 0 HA VAL A 8 -9.159 -3.259 -0.796 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.339 -3.331 0.373 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.377 -4.230 2.669 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.304 -5.504 1.428 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.842 -5.072 2.347 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.341 -2.088 2.342 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.752 -2.778 1.934 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.551 -1.654 0.809 1.00 1.00 H new ATOM 118 N LEU A 9 -8.389 -6.238 0.398 1.00 1.00 N ATOM 119 CA LEU A 9 -7.225 -7.062 0.712 1.00 1.00 C ATOM 120 C LEU A 9 -6.196 -6.979 -0.425 1.00 1.00 C ATOM 121 O LEU A 9 -5.016 -6.707 -0.194 1.00 1.00 O ATOM 122 CB LEU A 9 -7.664 -8.513 0.966 1.00 1.00 C ATOM 123 CG LEU A 9 -8.489 -8.690 2.255 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.189 -10.054 2.232 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.611 -8.603 3.510 1.00 1.00 C ATOM 0 H LEU A 9 -9.276 -6.742 0.404 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.751 -6.688 1.619 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.253 -8.860 0.117 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.779 -9.147 1.021 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.221 -7.883 2.293 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.773 -10.179 3.144 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -9.851 -10.109 1.368 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.442 -10.845 2.168 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.231 -8.733 4.397 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.853 -9.386 3.479 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.124 -7.628 3.547 1.00 1.00 H new ATOM 137 N GLY A 10 -6.652 -7.194 -1.661 1.00 1.00 N ATOM 138 CA GLY A 10 -5.826 -7.150 -2.857 1.00 1.00 C ATOM 139 C GLY A 10 -5.124 -5.803 -3.024 1.00 1.00 C ATOM 140 O GLY A 10 -3.928 -5.759 -3.341 1.00 1.00 O ATOM 0 H GLY A 10 -7.630 -7.408 -1.856 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.080 -7.943 -2.811 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.446 -7.346 -3.732 1.00 1.00 H new ATOM 144 N LYS A 11 -5.855 -4.695 -2.837 1.00 1.00 N ATOM 145 CA LYS A 11 -5.239 -3.381 -2.920 1.00 1.00 C ATOM 146 C LYS A 11 -4.213 -3.246 -1.801 1.00 1.00 C ATOM 147 O LYS A 11 -3.055 -2.984 -2.094 1.00 1.00 O ATOM 148 CB LYS A 11 -6.249 -2.219 -3.017 1.00 1.00 C ATOM 149 CG LYS A 11 -6.670 -1.550 -1.695 1.00 1.00 C ATOM 150 CD LYS A 11 -7.595 -0.343 -1.931 1.00 1.00 C ATOM 151 CE LYS A 11 -6.830 0.930 -2.336 1.00 1.00 C ATOM 152 NZ LYS A 11 -6.070 1.519 -1.213 1.00 1.00 N ATOM 0 H LYS A 11 -6.854 -4.689 -2.631 1.00 1.00 H new ATOM 0 HA LYS A 11 -4.710 -3.300 -3.870 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -5.823 -1.453 -3.665 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.147 -2.590 -3.510 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -7.179 -2.280 -1.065 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -5.781 -1.226 -1.153 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.315 -0.591 -2.711 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.164 -0.145 -1.023 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -6.144 0.694 -3.150 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.536 1.667 -2.718 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -5.395 2.220 -1.580 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -6.728 1.984 -0.555 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -5.552 0.769 -0.713 1.00 1.00 H new ATOM 166 N LEU A 12 -4.610 -3.466 -0.542 1.00 1.00 N ATOM 167 CA LEU A 12 -3.738 -3.283 0.612 1.00 1.00 C ATOM 168 C LEU A 12 -2.429 -4.046 0.423 1.00 1.00 C ATOM 169 O LEU A 12 -1.358 -3.474 0.600 1.00 1.00 O ATOM 170 CB LEU A 12 -4.439 -3.721 1.907 1.00 1.00 C ATOM 171 CG LEU A 12 -5.530 -2.745 2.382 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.358 -3.421 3.480 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.938 -1.444 2.940 1.00 1.00 C ATOM 0 H LEU A 12 -5.551 -3.777 -0.300 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.508 -2.221 0.696 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.885 -4.704 1.753 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.693 -3.829 2.694 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.149 -2.491 1.521 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.134 -2.737 3.823 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.820 -4.325 3.083 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.709 -3.683 4.316 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.745 -0.786 3.263 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.294 -1.672 3.789 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.354 -0.948 2.165 1.00 1.00 H new ATOM 185 N SER A 13 -2.512 -5.323 0.041 1.00 1.00 N ATOM 186 CA SER A 13 -1.341 -6.159 -0.191 1.00 1.00 C ATOM 187 C SER A 13 -0.354 -5.474 -1.149 1.00 1.00 C ATOM 188 O SER A 13 0.822 -5.287 -0.829 1.00 1.00 O ATOM 189 CB SER A 13 -1.803 -7.529 -0.710 1.00 1.00 C ATOM 190 OG SER A 13 -0.722 -8.439 -0.794 1.00 1.00 O ATOM 0 H SER A 13 -3.398 -5.804 -0.115 1.00 1.00 H new ATOM 0 HA SER A 13 -0.802 -6.308 0.745 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.569 -7.932 -0.048 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.260 -7.413 -1.693 1.00 1.00 H new ATOM 0 HG SER A 13 -1.046 -9.302 -1.125 1.00 1.00 H new ATOM 196 N GLN A 14 -0.822 -5.110 -2.344 1.00 1.00 N ATOM 197 CA GLN A 14 0.035 -4.504 -3.357 1.00 1.00 C ATOM 198 C GLN A 14 0.530 -3.132 -2.892 1.00 1.00 C ATOM 199 O GLN A 14 1.715 -2.818 -2.975 1.00 1.00 O ATOM 200 CB GLN A 14 -0.745 -4.392 -4.669 1.00 1.00 C ATOM 201 CG GLN A 14 -1.075 -5.778 -5.239 1.00 1.00 C ATOM 202 CD GLN A 14 -1.997 -5.649 -6.441 1.00 1.00 C ATOM 203 OE1 GLN A 14 -1.562 -5.763 -7.583 1.00 1.00 O ATOM 204 NE2 GLN A 14 -3.277 -5.394 -6.188 1.00 1.00 N ATOM 0 H GLN A 14 -1.794 -5.226 -2.632 1.00 1.00 H new ATOM 0 HA GLN A 14 0.912 -5.132 -3.517 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -1.667 -3.836 -4.500 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.161 -3.827 -5.395 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.156 -6.287 -5.530 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -1.550 -6.390 -4.472 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -3.599 -5.307 -5.224 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.937 -5.286 -6.958 1.00 1.00 H new ATOM 213 N GLU A 15 -0.403 -2.321 -2.406 1.00 1.00 N ATOM 214 CA GLU A 15 -0.225 -0.956 -1.954 1.00 1.00 C ATOM 215 C GLU A 15 0.864 -0.889 -0.885 1.00 1.00 C ATOM 216 O GLU A 15 1.842 -0.170 -1.066 1.00 1.00 O ATOM 217 CB GLU A 15 -1.592 -0.457 -1.471 1.00 1.00 C ATOM 218 CG GLU A 15 -1.700 1.025 -1.112 1.00 1.00 C ATOM 219 CD GLU A 15 -3.169 1.367 -0.905 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.880 0.567 -0.255 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.656 2.364 -1.484 1.00 1.00 O ATOM 0 H GLU A 15 -1.371 -2.627 -2.313 1.00 1.00 H new ATOM 0 HA GLU A 15 0.119 -0.303 -2.756 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.326 -0.672 -2.248 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.876 -1.040 -0.595 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.131 1.238 -0.207 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.277 1.639 -1.907 1.00 1.00 H new ATOM 228 N LEU A 16 0.741 -1.658 0.202 1.00 1.00 N ATOM 229 CA LEU A 16 1.756 -1.666 1.250 1.00 1.00 C ATOM 230 C LEU A 16 3.090 -2.168 0.694 1.00 1.00 C ATOM 231 O LEU A 16 4.141 -1.583 0.970 1.00 1.00 O ATOM 232 CB LEU A 16 1.270 -2.395 2.518 1.00 1.00 C ATOM 233 CG LEU A 16 1.231 -3.934 2.467 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.560 -4.565 2.912 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.136 -4.455 3.407 1.00 1.00 C ATOM 0 H LEU A 16 -0.049 -2.279 0.375 1.00 1.00 H new ATOM 0 HA LEU A 16 1.935 -0.644 1.583 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.914 -2.100 3.347 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.267 -2.038 2.751 1.00 1.00 H new ATOM 0 HG LEU A 16 1.036 -4.210 1.431 1.00 1.00 H new ATOM 0 HD11 LEU A 16 2.483 -5.651 2.859 1.00 1.00 H new ATOM 0 HD12 LEU A 16 3.362 -4.226 2.256 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.779 -4.267 3.937 1.00 1.00 H new ATOM 0 HD21 LEU A 16 0.111 -5.544 3.368 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.348 -4.133 4.426 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -0.830 -4.059 3.095 1.00 1.00 H new ATOM 247 N HIS A 17 3.050 -3.222 -0.133 1.00 1.00 N ATOM 248 CA HIS A 17 4.250 -3.750 -0.764 1.00 1.00 C ATOM 249 C HIS A 17 4.950 -2.666 -1.585 1.00 1.00 C ATOM 250 O HIS A 17 6.180 -2.640 -1.608 1.00 1.00 O ATOM 251 CB HIS A 17 3.926 -4.990 -1.608 1.00 1.00 C ATOM 252 CG HIS A 17 5.134 -5.736 -2.141 1.00 1.00 C ATOM 253 ND1 HIS A 17 6.355 -5.191 -2.509 1.00 1.00 N ATOM 254 CD2 HIS A 17 5.189 -7.084 -2.376 1.00 1.00 C ATOM 255 CE1 HIS A 17 7.135 -6.193 -2.956 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.448 -7.350 -2.883 1.00 1.00 N ATOM 0 H HIS A 17 2.194 -3.721 -0.376 1.00 1.00 H new ATOM 0 HA HIS A 17 4.942 -4.065 0.017 1.00 1.00 H new ATOM 0 HB2 HIS A 17 3.331 -5.676 -1.005 1.00 1.00 H new ATOM 0 HB3 HIS A 17 3.305 -4.685 -2.450 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.616 -4.207 -2.451 1.00 1.00 H new ATOM 0 HD2 HIS A 17 4.401 -7.801 -2.199 1.00 1.00 H new ATOM 0 HE1 HIS A 17 8.148 -6.087 -3.315 1.00 1.00 H new ATOM 264 N LYS A 18 4.197 -1.808 -2.275 1.00 1.00 N ATOM 265 CA LYS A 18 4.750 -0.657 -2.973 1.00 1.00 C ATOM 266 C LYS A 18 5.307 0.351 -1.964 1.00 1.00 C ATOM 267 O LYS A 18 6.465 0.754 -2.062 1.00 1.00 O ATOM 268 CB LYS A 18 3.680 0.003 -3.863 1.00 1.00 C ATOM 269 CG LYS A 18 3.960 -0.221 -5.354 1.00 1.00 C ATOM 270 CD LYS A 18 3.037 0.678 -6.188 1.00 1.00 C ATOM 271 CE LYS A 18 3.476 0.729 -7.660 1.00 1.00 C ATOM 272 NZ LYS A 18 2.995 1.959 -8.325 1.00 1.00 N ATOM 0 H LYS A 18 3.185 -1.896 -2.363 1.00 1.00 H new ATOM 0 HA LYS A 18 5.563 -0.996 -3.615 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.699 -0.402 -3.613 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.645 1.073 -3.657 1.00 1.00 H new ATOM 0 HG2 LYS A 18 5.003 0.004 -5.577 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.797 -1.267 -5.613 1.00 1.00 H new ATOM 0 HD2 LYS A 18 2.014 0.308 -6.126 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.037 1.686 -5.773 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.563 0.684 -7.719 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.092 -0.145 -8.186 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.308 1.963 -9.317 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.956 1.989 -8.290 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.382 2.792 -7.837 1.00 1.00 H new ATOM 286 N LEU A 19 4.465 0.769 -1.016 1.00 1.00 N ATOM 287 CA LEU A 19 4.713 1.840 -0.060 1.00 1.00 C ATOM 288 C LEU A 19 6.046 1.659 0.660 1.00 1.00 C ATOM 289 O LEU A 19 6.759 2.638 0.885 1.00 1.00 O ATOM 290 CB LEU A 19 3.545 1.904 0.935 1.00 1.00 C ATOM 291 CG LEU A 19 3.656 3.022 1.985 1.00 1.00 C ATOM 292 CD1 LEU A 19 3.690 4.415 1.345 1.00 1.00 C ATOM 293 CD2 LEU A 19 2.454 2.928 2.932 1.00 1.00 C ATOM 0 H LEU A 19 3.546 0.345 -0.892 1.00 1.00 H new ATOM 0 HA LEU A 19 4.779 2.785 -0.599 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.618 2.038 0.378 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.471 0.946 1.450 1.00 1.00 H new ATOM 0 HG LEU A 19 4.592 2.887 2.527 1.00 1.00 H new ATOM 0 HD11 LEU A 19 3.769 5.172 2.125 1.00 1.00 H new ATOM 0 HD12 LEU A 19 4.550 4.489 0.680 1.00 1.00 H new ATOM 0 HD13 LEU A 19 2.775 4.576 0.775 1.00 1.00 H new ATOM 0 HD21 LEU A 19 2.520 3.716 3.683 1.00 1.00 H new ATOM 0 HD22 LEU A 19 1.532 3.045 2.362 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.454 1.956 3.425 1.00 1.00 H new