USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=4 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= 0.141 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0182 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HE2:sc= 0.406 K(o=0.41,f=-3.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 4 -16.246 -6.419 -1.400 1.00 1.00 N ATOM 44 CA LEU A 4 -15.508 -5.554 -0.485 1.00 1.00 C ATOM 45 C LEU A 4 -14.245 -6.254 0.022 1.00 1.00 C ATOM 46 O LEU A 4 -13.158 -5.689 -0.068 1.00 1.00 O ATOM 47 CB LEU A 4 -16.399 -5.122 0.695 1.00 1.00 C ATOM 48 CG LEU A 4 -17.253 -3.872 0.416 1.00 1.00 C ATOM 49 CD1 LEU A 4 -16.406 -2.591 0.362 1.00 1.00 C ATOM 50 CD2 LEU A 4 -18.104 -3.985 -0.855 1.00 1.00 C ATOM 0 HA LEU A 4 -15.207 -4.660 -1.031 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.059 -5.948 0.959 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.767 -4.930 1.562 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.937 -3.807 1.263 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -17.052 -1.736 0.163 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.900 -2.449 1.317 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.664 -2.678 -0.432 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.680 -3.069 -0.990 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -17.453 -4.135 -1.716 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.785 -4.831 -0.763 1.00 1.00 H new ATOM 62 N SER A 5 -14.369 -7.467 0.574 1.00 1.00 N ATOM 63 CA SER A 5 -13.232 -8.180 1.152 1.00 1.00 C ATOM 64 C SER A 5 -12.143 -8.373 0.090 1.00 1.00 C ATOM 65 O SER A 5 -10.995 -7.985 0.295 1.00 1.00 O ATOM 66 CB SER A 5 -13.701 -9.491 1.802 1.00 1.00 C ATOM 67 OG SER A 5 -15.003 -9.842 1.363 1.00 1.00 O ATOM 0 H SER A 5 -15.252 -7.974 0.631 1.00 1.00 H new ATOM 0 HA SER A 5 -12.784 -7.590 1.951 1.00 1.00 H new ATOM 0 HB2 SER A 5 -13.003 -10.292 1.557 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.696 -9.385 2.887 1.00 1.00 H new ATOM 0 HG SER A 5 -15.277 -10.680 1.790 1.00 1.00 H new ATOM 73 N THR A 6 -12.506 -8.956 -1.049 1.00 1.00 N ATOM 74 CA THR A 6 -11.596 -9.158 -2.168 1.00 1.00 C ATOM 75 C THR A 6 -10.919 -7.841 -2.560 1.00 1.00 C ATOM 76 O THR A 6 -9.691 -7.768 -2.610 1.00 1.00 O ATOM 77 CB THR A 6 -12.387 -9.779 -3.331 1.00 1.00 C ATOM 78 OG1 THR A 6 -13.120 -10.891 -2.849 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.475 -10.244 -4.467 1.00 1.00 C ATOM 0 H THR A 6 -13.449 -9.304 -1.221 1.00 1.00 H new ATOM 0 HA THR A 6 -10.794 -9.841 -1.888 1.00 1.00 H new ATOM 0 HB THR A 6 -13.052 -9.011 -3.727 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.629 -11.291 -3.585 1.00 1.00 H new ATOM 0 HG21 THR A 6 -12.079 -10.675 -5.265 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.915 -9.393 -4.855 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.780 -10.995 -4.091 1.00 1.00 H new ATOM 102 N VAL A 8 -10.602 -4.857 -0.918 1.00 1.00 N ATOM 103 CA VAL A 8 -9.761 -4.247 0.103 1.00 1.00 C ATOM 104 C VAL A 8 -8.500 -5.081 0.332 1.00 1.00 C ATOM 105 O VAL A 8 -7.415 -4.518 0.433 1.00 1.00 O ATOM 106 CB VAL A 8 -10.553 -3.923 1.384 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.804 -5.140 2.278 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.826 -2.851 2.206 1.00 1.00 C ATOM 0 HA VAL A 8 -9.418 -3.277 -0.258 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.524 -3.562 1.044 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.367 -4.834 3.160 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.374 -5.886 1.725 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.850 -5.568 2.587 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.399 -2.633 3.108 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.836 -3.214 2.483 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.726 -1.943 1.612 1.00 1.00 H new ATOM 118 N LEU A 9 -8.612 -6.413 0.380 1.00 1.00 N ATOM 119 CA LEU A 9 -7.442 -7.276 0.504 1.00 1.00 C ATOM 120 C LEU A 9 -6.502 -7.062 -0.686 1.00 1.00 C ATOM 121 O LEU A 9 -5.296 -6.898 -0.498 1.00 1.00 O ATOM 122 CB LEU A 9 -7.859 -8.749 0.621 1.00 1.00 C ATOM 123 CG LEU A 9 -8.552 -9.081 1.955 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.210 -10.462 1.852 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.564 -9.089 3.129 1.00 1.00 C ATOM 0 H LEU A 9 -9.501 -6.912 0.335 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.908 -7.011 1.417 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.531 -8.996 -0.201 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.976 -9.379 0.511 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.297 -8.308 2.144 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.702 -10.702 2.795 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -9.947 -10.455 1.049 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.449 -11.213 1.639 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.096 -9.328 4.050 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.793 -9.838 2.950 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.101 -8.107 3.221 1.00 1.00 H new ATOM 137 N GLY A 10 -7.051 -7.043 -1.905 1.00 1.00 N ATOM 138 CA GLY A 10 -6.298 -6.756 -3.116 1.00 1.00 C ATOM 139 C GLY A 10 -5.531 -5.443 -2.975 1.00 1.00 C ATOM 140 O GLY A 10 -4.302 -5.428 -3.083 1.00 1.00 O ATOM 0 H GLY A 10 -8.040 -7.229 -2.073 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.602 -7.570 -3.319 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.977 -6.697 -3.967 1.00 1.00 H new ATOM 144 N LYS A 11 -6.259 -4.353 -2.695 1.00 1.00 N ATOM 145 CA LYS A 11 -5.660 -3.052 -2.447 1.00 1.00 C ATOM 146 C LYS A 11 -4.540 -3.172 -1.423 1.00 1.00 C ATOM 147 O LYS A 11 -3.396 -2.897 -1.756 1.00 1.00 O ATOM 148 CB LYS A 11 -6.686 -2.025 -1.953 1.00 1.00 C ATOM 149 CG LYS A 11 -7.498 -1.386 -3.084 1.00 1.00 C ATOM 150 CD LYS A 11 -8.076 -0.061 -2.565 1.00 1.00 C ATOM 151 CE LYS A 11 -8.774 0.728 -3.679 1.00 1.00 C ATOM 152 NZ LYS A 11 -9.130 2.091 -3.232 1.00 1.00 N ATOM 0 H LYS A 11 -7.277 -4.357 -2.636 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.261 -2.701 -3.399 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.368 -2.510 -1.255 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -6.168 -1.242 -1.400 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.866 -1.211 -3.955 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.300 -2.053 -3.401 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.786 -0.263 -1.763 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -7.275 0.543 -2.138 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -8.120 0.788 -4.549 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.674 0.199 -3.992 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -9.600 2.599 -4.008 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.773 2.032 -2.417 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -8.267 2.602 -2.956 1.00 1.00 H new ATOM 166 N LEU A 12 -4.860 -3.575 -0.192 1.00 1.00 N ATOM 167 CA LEU A 12 -3.896 -3.648 0.894 1.00 1.00 C ATOM 168 C LEU A 12 -2.645 -4.402 0.450 1.00 1.00 C ATOM 169 O LEU A 12 -1.543 -3.900 0.633 1.00 1.00 O ATOM 170 CB LEU A 12 -4.524 -4.296 2.136 1.00 1.00 C ATOM 171 CG LEU A 12 -5.561 -3.397 2.833 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.352 -4.235 3.844 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.903 -2.220 3.567 1.00 1.00 C ATOM 0 H LEU A 12 -5.802 -3.860 0.075 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.600 -2.634 1.162 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.001 -5.232 1.847 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.735 -4.546 2.845 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.218 -2.989 2.065 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.089 -3.605 4.342 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.861 -5.047 3.325 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.669 -4.650 4.586 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.672 -1.613 4.044 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.219 -2.601 4.326 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.350 -1.610 2.853 1.00 1.00 H new ATOM 185 N SER A 13 -2.805 -5.580 -0.159 1.00 1.00 N ATOM 186 CA SER A 13 -1.689 -6.376 -0.652 1.00 1.00 C ATOM 187 C SER A 13 -0.805 -5.564 -1.610 1.00 1.00 C ATOM 188 O SER A 13 0.396 -5.402 -1.381 1.00 1.00 O ATOM 189 CB SER A 13 -2.230 -7.653 -1.311 1.00 1.00 C ATOM 190 OG SER A 13 -1.171 -8.523 -1.659 1.00 1.00 O ATOM 0 H SER A 13 -3.717 -6.006 -0.322 1.00 1.00 H new ATOM 0 HA SER A 13 -1.053 -6.661 0.186 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.913 -8.159 -0.629 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.802 -7.394 -2.202 1.00 1.00 H new ATOM 0 HG SER A 13 -1.535 -9.332 -2.076 1.00 1.00 H new ATOM 196 N GLN A 14 -1.391 -5.047 -2.695 1.00 1.00 N ATOM 197 CA GLN A 14 -0.631 -4.332 -3.716 1.00 1.00 C ATOM 198 C GLN A 14 0.014 -3.069 -3.126 1.00 1.00 C ATOM 199 O GLN A 14 1.189 -2.782 -3.356 1.00 1.00 O ATOM 200 CB GLN A 14 -1.553 -3.999 -4.896 1.00 1.00 C ATOM 201 CG GLN A 14 -2.051 -5.272 -5.594 1.00 1.00 C ATOM 202 CD GLN A 14 -3.033 -4.945 -6.715 1.00 1.00 C ATOM 203 OE1 GLN A 14 -4.247 -5.008 -6.534 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.509 -4.587 -7.887 1.00 1.00 N ATOM 0 H GLN A 14 -2.391 -5.113 -2.886 1.00 1.00 H new ATOM 0 HA GLN A 14 0.178 -4.966 -4.078 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.405 -3.419 -4.541 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -1.019 -3.375 -5.612 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -1.202 -5.821 -6.001 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.533 -5.924 -4.865 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -1.496 -4.545 -8.001 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.121 -4.355 -8.669 1.00 1.00 H new ATOM 213 N GLU A 15 -0.769 -2.326 -2.350 1.00 1.00 N ATOM 214 CA GLU A 15 -0.410 -1.062 -1.741 1.00 1.00 C ATOM 215 C GLU A 15 0.740 -1.264 -0.752 1.00 1.00 C ATOM 216 O GLU A 15 1.743 -0.562 -0.838 1.00 1.00 O ATOM 217 CB GLU A 15 -1.678 -0.459 -1.118 1.00 1.00 C ATOM 218 CG GLU A 15 -1.579 1.035 -0.807 1.00 1.00 C ATOM 219 CD GLU A 15 -2.949 1.585 -0.424 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.817 1.619 -1.331 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.113 1.939 0.758 1.00 1.00 O ATOM 0 H GLU A 15 -1.721 -2.610 -2.120 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.035 -0.349 -2.476 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.515 -0.622 -1.797 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.906 -0.995 -0.197 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -0.873 1.198 0.007 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.194 1.570 -1.675 1.00 1.00 H new ATOM 228 N LEU A 16 0.645 -2.243 0.155 1.00 1.00 N ATOM 229 CA LEU A 16 1.723 -2.527 1.096 1.00 1.00 C ATOM 230 C LEU A 16 2.949 -3.095 0.374 1.00 1.00 C ATOM 231 O LEU A 16 4.092 -2.812 0.751 1.00 1.00 O ATOM 232 CB LEU A 16 1.240 -3.349 2.306 1.00 1.00 C ATOM 233 CG LEU A 16 0.987 -4.854 2.095 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.259 -5.701 2.234 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.018 -5.350 3.144 1.00 1.00 C ATOM 0 H LEU A 16 -0.169 -2.849 0.254 1.00 1.00 H new ATOM 0 HA LEU A 16 2.057 -1.587 1.534 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.978 -3.241 3.101 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.315 -2.901 2.668 1.00 1.00 H new ATOM 0 HG LEU A 16 0.609 -4.968 1.079 1.00 1.00 H new ATOM 0 HD11 LEU A 16 2.016 -6.752 2.075 1.00 1.00 H new ATOM 0 HD12 LEU A 16 2.992 -5.382 1.493 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.674 -5.572 3.234 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.200 -6.415 2.998 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.387 -5.184 4.142 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -0.955 -4.804 3.037 1.00 1.00 H new ATOM 247 N HIS A 17 2.736 -3.888 -0.686 1.00 1.00 N ATOM 248 CA HIS A 17 3.839 -4.335 -1.525 1.00 1.00 C ATOM 249 C HIS A 17 4.573 -3.124 -2.111 1.00 1.00 C ATOM 250 O HIS A 17 5.805 -3.113 -2.110 1.00 1.00 O ATOM 251 CB HIS A 17 3.350 -5.297 -2.618 1.00 1.00 C ATOM 252 CG HIS A 17 4.454 -5.873 -3.484 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.785 -5.471 -3.520 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.289 -6.866 -4.412 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.417 -6.213 -4.450 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.528 -7.066 -5.002 1.00 1.00 N ATOM 0 H HIS A 17 1.818 -4.226 -0.974 1.00 1.00 H new ATOM 0 HA HIS A 17 4.546 -4.893 -0.911 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.808 -6.117 -2.147 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.640 -4.771 -3.257 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.208 -4.743 -2.944 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.373 -7.391 -4.640 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.462 -6.138 -4.711 1.00 1.00 H new ATOM 264 N LYS A 18 3.844 -2.137 -2.636 1.00 1.00 N ATOM 265 CA LYS A 18 4.428 -0.889 -3.103 1.00 1.00 C ATOM 266 C LYS A 18 5.167 -0.196 -1.958 1.00 1.00 C ATOM 267 O LYS A 18 6.364 0.061 -2.059 1.00 1.00 O ATOM 268 CB LYS A 18 3.348 0.037 -3.687 1.00 1.00 C ATOM 269 CG LYS A 18 3.319 0.004 -5.220 1.00 1.00 C ATOM 270 CD LYS A 18 2.407 1.131 -5.729 1.00 1.00 C ATOM 271 CE LYS A 18 2.726 1.527 -7.179 1.00 1.00 C ATOM 272 NZ LYS A 18 2.340 2.926 -7.453 1.00 1.00 N ATOM 0 H LYS A 18 2.831 -2.186 -2.747 1.00 1.00 H new ATOM 0 HA LYS A 18 5.141 -1.116 -3.896 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.372 -0.258 -3.301 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.528 1.058 -3.351 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.326 0.126 -5.618 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.954 -0.962 -5.569 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.367 0.812 -5.662 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.516 2.003 -5.084 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.792 1.399 -7.367 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.200 0.862 -7.864 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.568 3.162 -8.440 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.318 3.041 -7.297 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 2.861 3.561 -6.816 1.00 1.00 H new ATOM 286 N LEU A 19 4.445 0.117 -0.880 1.00 1.00 N ATOM 287 CA LEU A 19 4.950 0.874 0.253 1.00 1.00 C ATOM 288 C LEU A 19 6.281 0.307 0.733 1.00 1.00 C ATOM 289 O LEU A 19 7.213 1.065 0.990 1.00 1.00 O ATOM 290 CB LEU A 19 3.910 0.878 1.379 1.00 1.00 C ATOM 291 CG LEU A 19 4.344 1.646 2.639 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.653 3.119 2.346 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.226 1.559 3.684 1.00 1.00 C ATOM 0 H LEU A 19 3.469 -0.159 -0.774 1.00 1.00 H new ATOM 0 HA LEU A 19 5.127 1.903 -0.059 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.985 1.315 1.002 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.686 -0.153 1.655 1.00 1.00 H new ATOM 0 HG LEU A 19 5.261 1.188 3.011 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.955 3.618 3.267 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.461 3.183 1.617 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.763 3.605 1.945 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.524 2.101 4.582 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.315 2.000 3.280 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.043 0.514 3.935 1.00 1.00 H new