USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 244 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 ASN : amide:sc= -0.321 K(o=-0.32,f=-4.3!) USER MOD Set 1.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 170:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.53 X(o=-1.5,f=-1.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.16) USER MOD Single : A 25 SER OG : rot 170:sc= 0.253 USER MOD Single : A 26 SER OG : rot 180:sc= 0.116 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.0153 X(o=-0.015,f=-0.0044) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ASP A 3 2.254 -5.797 -0.259 1.00 34.54 N ATOM 23 CA ASP A 3 1.792 -6.843 0.647 1.00 13.45 C ATOM 24 C ASP A 3 2.194 -8.222 0.136 1.00 61.31 C ATOM 25 O ASP A 3 1.689 -8.689 -0.885 1.00 73.33 O ATOM 26 CB ASP A 3 0.273 -6.769 0.813 1.00 71.33 C ATOM 27 CG ASP A 3 -0.186 -7.262 2.171 1.00 71.21 C ATOM 28 OD1 ASP A 3 0.478 -6.934 3.176 1.00 14.12 O ATOM 29 OD2 ASP A 3 -1.209 -7.977 2.228 1.00 23.25 O ATOM 0 HA ASP A 3 2.264 -6.684 1.617 1.00 13.45 H new ATOM 0 HB2 ASP A 3 -0.055 -5.739 0.674 1.00 71.33 H new ATOM 0 HB3 ASP A 3 -0.204 -7.363 0.034 1.00 71.33 H new ATOM 34 N CYS A 4 3.108 -8.870 0.852 1.00 55.25 N ATOM 35 CA CYS A 4 3.580 -10.195 0.470 1.00 31.22 C ATOM 36 C CYS A 4 3.930 -11.024 1.703 1.00 13.52 C ATOM 37 O CYS A 4 3.846 -10.541 2.833 1.00 3.23 O ATOM 38 CB CYS A 4 4.801 -10.081 -0.444 1.00 42.22 C ATOM 39 SG CYS A 4 6.055 -8.893 0.135 1.00 22.22 S ATOM 0 H CYS A 4 3.536 -8.498 1.700 1.00 55.25 H new ATOM 0 HA CYS A 4 2.777 -10.698 -0.069 1.00 31.22 H new ATOM 0 HB2 CYS A 4 5.263 -11.064 -0.539 1.00 42.22 H new ATOM 0 HB3 CYS A 4 4.470 -9.787 -1.440 1.00 42.22 H new ATOM 44 N LEU A 5 4.322 -12.273 1.478 1.00 53.41 N ATOM 45 CA LEU A 5 4.685 -13.169 2.570 1.00 60.22 C ATOM 46 C LEU A 5 6.167 -13.524 2.513 1.00 64.24 C ATOM 47 O LEU A 5 6.818 -13.352 1.483 1.00 70.53 O ATOM 48 CB LEU A 5 3.841 -14.444 2.512 1.00 41.32 C ATOM 49 CG LEU A 5 2.325 -14.244 2.484 1.00 23.21 C ATOM 50 CD1 LEU A 5 1.630 -15.502 1.987 1.00 23.44 C ATOM 51 CD2 LEU A 5 1.813 -13.859 3.864 1.00 32.13 C ATOM 0 H LEU A 5 4.397 -12.688 0.549 1.00 53.41 H new ATOM 0 HA LEU A 5 4.489 -12.654 3.510 1.00 60.22 H new ATOM 0 HB2 LEU A 5 4.130 -15.007 1.624 1.00 41.32 H new ATOM 0 HB3 LEU A 5 4.090 -15.061 3.376 1.00 41.32 H new ATOM 0 HG LEU A 5 2.097 -13.431 1.794 1.00 23.21 H new ATOM 0 HD11 LEU A 5 0.552 -15.341 1.974 1.00 23.44 H new ATOM 0 HD12 LEU A 5 1.975 -15.734 0.979 1.00 23.44 H new ATOM 0 HD13 LEU A 5 1.865 -16.334 2.651 1.00 23.44 H new ATOM 0 HD21 LEU A 5 0.732 -13.721 3.826 1.00 32.13 H new ATOM 0 HD22 LEU A 5 2.053 -14.650 4.575 1.00 32.13 H new ATOM 0 HD23 LEU A 5 2.287 -12.930 4.182 1.00 32.13 H new ATOM 63 N GLY A 6 6.695 -14.023 3.627 1.00 51.23 N ATOM 64 CA GLY A 6 8.096 -14.396 3.681 1.00 21.44 C ATOM 65 C GLY A 6 8.332 -15.828 3.244 1.00 71.34 C ATOM 66 O GLY A 6 7.572 -16.373 2.443 1.00 62.35 O ATOM 0 H GLY A 6 6.177 -14.175 4.493 1.00 51.23 H new ATOM 0 HA2 GLY A 6 8.672 -13.725 3.044 1.00 21.44 H new ATOM 0 HA3 GLY A 6 8.465 -14.264 4.698 1.00 21.44 H new ATOM 70 N PHE A 7 9.389 -16.440 3.769 1.00 54.53 N ATOM 71 CA PHE A 7 9.724 -17.816 3.425 1.00 22.53 C ATOM 72 C PHE A 7 8.971 -18.799 4.318 1.00 44.41 C ATOM 73 O PHE A 7 8.648 -18.489 5.465 1.00 64.22 O ATOM 74 CB PHE A 7 11.232 -18.044 3.555 1.00 13.03 C ATOM 75 CG PHE A 7 11.828 -18.788 2.395 1.00 41.34 C ATOM 76 CD1 PHE A 7 11.528 -20.124 2.183 1.00 50.31 C ATOM 77 CD2 PHE A 7 12.689 -18.151 1.516 1.00 42.14 C ATOM 78 CE1 PHE A 7 12.075 -20.811 1.116 1.00 52.04 C ATOM 79 CE2 PHE A 7 13.239 -18.833 0.446 1.00 14.23 C ATOM 80 CZ PHE A 7 12.932 -20.165 0.247 1.00 40.32 C ATOM 0 H PHE A 7 10.028 -16.004 4.434 1.00 54.53 H new ATOM 0 HA PHE A 7 9.425 -17.989 2.391 1.00 22.53 H new ATOM 0 HB2 PHE A 7 11.730 -17.079 3.652 1.00 13.03 H new ATOM 0 HB3 PHE A 7 11.430 -18.599 4.472 1.00 13.03 H new ATOM 0 HD1 PHE A 7 10.859 -20.634 2.860 1.00 50.31 H new ATOM 0 HD2 PHE A 7 12.933 -17.110 1.668 1.00 42.14 H new ATOM 0 HE1 PHE A 7 11.832 -21.852 0.962 1.00 52.04 H new ATOM 0 HE2 PHE A 7 13.908 -18.325 -0.233 1.00 14.23 H new ATOM 0 HZ PHE A 7 13.362 -20.700 -0.587 1.00 40.32 H new ATOM 90 N TRP A 8 8.695 -19.982 3.783 1.00 22.30 N ATOM 91 CA TRP A 8 7.980 -21.010 4.530 1.00 34.44 C ATOM 92 C TRP A 8 6.679 -20.460 5.105 1.00 3.33 C ATOM 93 O TRP A 8 6.228 -20.890 6.166 1.00 34.24 O ATOM 94 CB TRP A 8 8.859 -21.556 5.657 1.00 71.13 C ATOM 95 CG TRP A 8 10.269 -21.832 5.229 1.00 13.22 C ATOM 96 CD1 TRP A 8 11.400 -21.223 5.693 1.00 53.31 C ATOM 97 CD2 TRP A 8 10.697 -22.786 4.251 1.00 14.21 C ATOM 98 NE1 TRP A 8 12.505 -21.741 5.062 1.00 40.42 N ATOM 99 CE2 TRP A 8 12.101 -22.702 4.173 1.00 14.44 C ATOM 100 CE3 TRP A 8 10.031 -23.704 3.435 1.00 31.20 C ATOM 101 CZ2 TRP A 8 12.847 -23.500 3.311 1.00 23.34 C ATOM 102 CZ3 TRP A 8 10.773 -24.496 2.580 1.00 44.12 C ATOM 103 CH2 TRP A 8 12.170 -24.391 2.524 1.00 55.33 C ATOM 0 H TRP A 8 8.955 -20.254 2.835 1.00 22.30 H new ATOM 0 HA TRP A 8 7.738 -21.820 3.842 1.00 34.44 H new ATOM 0 HB2 TRP A 8 8.870 -20.840 6.479 1.00 71.13 H new ATOM 0 HB3 TRP A 8 8.417 -22.475 6.040 1.00 71.13 H new ATOM 0 HD1 TRP A 8 11.422 -20.448 6.445 1.00 53.31 H new ATOM 0 HE1 TRP A 8 13.470 -21.456 5.228 1.00 40.42 H new ATOM 0 HE3 TRP A 8 8.955 -23.793 3.472 1.00 31.20 H new ATOM 0 HZ2 TRP A 8 13.923 -23.419 3.265 1.00 23.34 H new ATOM 0 HZ3 TRP A 8 10.268 -25.208 1.944 1.00 44.12 H new ATOM 0 HH2 TRP A 8 12.722 -25.026 1.847 1.00 55.33 H new ATOM 114 N SER A 9 6.082 -19.506 4.398 1.00 13.23 N ATOM 115 CA SER A 9 4.834 -18.894 4.841 1.00 3.01 C ATOM 116 C SER A 9 3.640 -19.511 4.119 1.00 23.12 C ATOM 117 O SER A 9 3.576 -19.510 2.890 1.00 13.03 O ATOM 118 CB SER A 9 4.868 -17.384 4.597 1.00 34.00 C ATOM 119 OG SER A 9 4.084 -16.695 5.556 1.00 21.10 O ATOM 0 H SER A 9 6.442 -19.140 3.517 1.00 13.23 H new ATOM 0 HA SER A 9 4.726 -19.080 5.910 1.00 3.01 H new ATOM 0 HB2 SER A 9 5.897 -17.028 4.641 1.00 34.00 H new ATOM 0 HB3 SER A 9 4.498 -17.166 3.595 1.00 34.00 H new ATOM 0 HG SER A 9 4.248 -15.732 5.482 1.00 21.10 H new ATOM 125 N ALA A 10 2.697 -20.038 4.893 1.00 52.11 N ATOM 126 CA ALA A 10 1.504 -20.657 4.329 1.00 52.22 C ATOM 127 C ALA A 10 0.822 -19.727 3.331 1.00 45.33 C ATOM 128 O ALA A 10 0.688 -18.528 3.576 1.00 14.40 O ATOM 129 CB ALA A 10 0.536 -21.045 5.437 1.00 2.21 C ATOM 0 H ALA A 10 2.736 -20.049 5.912 1.00 52.11 H new ATOM 0 HA ALA A 10 1.810 -21.558 3.797 1.00 52.22 H new ATOM 0 HB1 ALA A 10 -0.350 -21.506 5.001 1.00 2.21 H new ATOM 0 HB2 ALA A 10 1.019 -21.753 6.111 1.00 2.21 H new ATOM 0 HB3 ALA A 10 0.245 -20.155 5.994 1.00 2.21 H new ATOM 135 N CYS A 11 0.395 -20.287 2.204 1.00 50.50 N ATOM 136 CA CYS A 11 -0.272 -19.508 1.167 1.00 4.44 C ATOM 137 C CYS A 11 -1.232 -20.380 0.364 1.00 65.21 C ATOM 138 O CYS A 11 -1.430 -21.553 0.677 1.00 62.31 O ATOM 139 CB CYS A 11 0.761 -18.873 0.234 1.00 40.12 C ATOM 140 SG CYS A 11 1.970 -20.052 -0.449 1.00 5.14 S ATOM 0 H CYS A 11 0.499 -21.278 1.985 1.00 50.50 H new ATOM 0 HA CYS A 11 -0.847 -18.719 1.653 1.00 4.44 H new ATOM 0 HB2 CYS A 11 0.240 -18.386 -0.590 1.00 40.12 H new ATOM 0 HB3 CYS A 11 1.296 -18.094 0.778 1.00 40.12 H new ATOM 145 N ASN A 12 -1.824 -19.798 -0.673 1.00 73.05 N ATOM 146 CA ASN A 12 -2.764 -20.522 -1.522 1.00 42.12 C ATOM 147 C ASN A 12 -2.160 -20.789 -2.897 1.00 62.35 C ATOM 148 O ASN A 12 -1.472 -19.947 -3.475 1.00 70.32 O ATOM 149 CB ASN A 12 -4.065 -19.730 -1.669 1.00 62.33 C ATOM 150 CG ASN A 12 -5.293 -20.617 -1.591 1.00 2.43 C ATOM 151 OD1 ASN A 12 -5.516 -21.299 -0.591 1.00 73.40 O ATOM 152 ND2 ASN A 12 -6.096 -20.610 -2.648 1.00 41.53 N ATOM 0 H ASN A 12 -1.670 -18.827 -0.946 1.00 73.05 H new ATOM 0 HA ASN A 12 -2.981 -21.479 -1.048 1.00 42.12 H new ATOM 0 HB2 ASN A 12 -4.117 -18.973 -0.887 1.00 62.33 H new ATOM 0 HB3 ASN A 12 -4.061 -19.203 -2.623 1.00 62.33 H new ATOM 0 HD21 ASN A 12 -6.938 -21.186 -2.653 1.00 41.53 H new ATOM 0 HD22 ASN A 12 -5.871 -20.029 -3.455 1.00 41.53 H new ATOM 159 N PRO A 13 -2.422 -21.989 -3.436 1.00 33.42 N ATOM 160 CA PRO A 13 -1.915 -22.396 -4.750 1.00 13.50 C ATOM 161 C PRO A 13 -2.579 -21.630 -5.889 1.00 74.04 C ATOM 162 O PRO A 13 -2.062 -21.585 -7.006 1.00 32.42 O ATOM 163 CB PRO A 13 -2.273 -23.882 -4.824 1.00 53.04 C ATOM 164 CG PRO A 13 -3.441 -24.036 -3.912 1.00 71.54 C ATOM 165 CD PRO A 13 -3.235 -23.042 -2.803 1.00 61.14 C ATOM 0 HA PRO A 13 -0.849 -22.195 -4.856 1.00 13.50 H new ATOM 0 HB2 PRO A 13 -2.524 -24.178 -5.842 1.00 53.04 H new ATOM 0 HB3 PRO A 13 -1.438 -24.507 -4.507 1.00 53.04 H new ATOM 0 HG2 PRO A 13 -4.376 -23.844 -4.439 1.00 71.54 H new ATOM 0 HG3 PRO A 13 -3.499 -25.051 -3.520 1.00 71.54 H new ATOM 0 HD2 PRO A 13 -4.183 -22.650 -2.433 1.00 61.14 H new ATOM 0 HD3 PRO A 13 -2.721 -23.490 -1.952 1.00 61.14 H new ATOM 173 N LYS A 14 -3.728 -21.028 -5.601 1.00 11.11 N ATOM 174 CA LYS A 14 -4.463 -20.262 -6.600 1.00 51.15 C ATOM 175 C LYS A 14 -4.135 -18.776 -6.496 1.00 55.24 C ATOM 176 O LYS A 14 -4.349 -18.016 -7.440 1.00 73.20 O ATOM 177 CB LYS A 14 -5.969 -20.476 -6.431 1.00 61.11 C ATOM 178 CG LYS A 14 -6.358 -21.931 -6.230 1.00 4.43 C ATOM 179 CD LYS A 14 -7.860 -22.089 -6.066 1.00 1.23 C ATOM 180 CE LYS A 14 -8.215 -23.434 -5.450 1.00 42.42 C ATOM 181 NZ LYS A 14 -9.642 -23.492 -5.031 1.00 34.14 N ATOM 0 H LYS A 14 -4.171 -21.056 -4.682 1.00 11.11 H new ATOM 0 HA LYS A 14 -4.161 -20.615 -7.586 1.00 51.15 H new ATOM 0 HB2 LYS A 14 -6.317 -19.894 -5.577 1.00 61.11 H new ATOM 0 HB3 LYS A 14 -6.483 -20.089 -7.311 1.00 61.11 H new ATOM 0 HG2 LYS A 14 -6.020 -22.520 -7.083 1.00 4.43 H new ATOM 0 HG3 LYS A 14 -5.851 -22.326 -5.349 1.00 4.43 H new ATOM 0 HD2 LYS A 14 -8.245 -21.286 -5.437 1.00 1.23 H new ATOM 0 HD3 LYS A 14 -8.345 -21.993 -7.037 1.00 1.23 H new ATOM 0 HE2 LYS A 14 -8.015 -24.227 -6.170 1.00 42.42 H new ATOM 0 HE3 LYS A 14 -7.575 -23.619 -4.587 1.00 42.42 H new ATOM 0 HZ1 LYS A 14 -9.844 -24.424 -4.616 1.00 34.14 H new ATOM 0 HZ2 LYS A 14 -9.827 -22.751 -4.325 1.00 34.14 H new ATOM 0 HZ3 LYS A 14 -10.253 -23.341 -5.859 1.00 34.14 H new ATOM 195 N ASN A 15 -3.614 -18.369 -5.344 1.00 11.25 N ATOM 196 CA ASN A 15 -3.256 -16.973 -5.117 1.00 60.31 C ATOM 197 C ASN A 15 -1.943 -16.867 -4.348 1.00 2.42 C ATOM 198 O ASN A 15 -1.936 -16.778 -3.120 1.00 32.21 O ATOM 199 CB ASN A 15 -4.369 -16.257 -4.349 1.00 73.54 C ATOM 200 CG ASN A 15 -4.249 -14.748 -4.430 1.00 5.14 C ATOM 201 OD1 ASN A 15 -3.275 -14.220 -4.967 1.00 0.41 O ATOM 202 ND2 ASN A 15 -5.240 -14.046 -3.894 1.00 11.05 N ATOM 0 H ASN A 15 -3.430 -18.986 -4.553 1.00 11.25 H new ATOM 0 HA ASN A 15 -3.128 -16.494 -6.088 1.00 60.31 H new ATOM 0 HB2 ASN A 15 -5.336 -16.564 -4.747 1.00 73.54 H new ATOM 0 HB3 ASN A 15 -4.342 -16.565 -3.304 1.00 73.54 H new ATOM 0 HD21 ASN A 15 -5.214 -13.027 -3.917 1.00 11.05 H new ATOM 0 HD22 ASN A 15 -6.028 -14.526 -3.459 1.00 11.05 H new ATOM 209 N ASP A 16 -0.833 -16.875 -5.078 1.00 73.14 N ATOM 210 CA ASP A 16 0.486 -16.778 -4.466 1.00 4.44 C ATOM 211 C ASP A 16 0.796 -15.338 -4.069 1.00 3.41 C ATOM 212 O ASP A 16 0.987 -14.474 -4.925 1.00 44.40 O ATOM 213 CB ASP A 16 1.558 -17.297 -5.426 1.00 34.02 C ATOM 214 CG ASP A 16 2.959 -16.920 -4.988 1.00 43.44 C ATOM 215 OD1 ASP A 16 3.336 -15.741 -5.157 1.00 70.34 O ATOM 216 OD2 ASP A 16 3.680 -17.803 -4.478 1.00 11.11 O ATOM 0 H ASP A 16 -0.821 -16.948 -6.095 1.00 73.14 H new ATOM 0 HA ASP A 16 0.487 -17.393 -3.566 1.00 4.44 H new ATOM 0 HB2 ASP A 16 1.483 -18.382 -5.498 1.00 34.02 H new ATOM 0 HB3 ASP A 16 1.373 -16.898 -6.423 1.00 34.02 H new ATOM 221 N LYS A 17 0.844 -15.086 -2.765 1.00 54.42 N ATOM 222 CA LYS A 17 1.130 -13.751 -2.253 1.00 42.34 C ATOM 223 C LYS A 17 2.492 -13.712 -1.567 1.00 11.00 C ATOM 224 O LYS A 17 2.720 -12.908 -0.663 1.00 2.40 O ATOM 225 CB LYS A 17 0.040 -13.313 -1.272 1.00 61.34 C ATOM 226 CG LYS A 17 -1.251 -12.885 -1.949 1.00 23.22 C ATOM 227 CD LYS A 17 -1.125 -11.501 -2.564 1.00 74.51 C ATOM 228 CE LYS A 17 -2.108 -11.310 -3.709 1.00 42.24 C ATOM 229 NZ LYS A 17 -3.473 -10.975 -3.219 1.00 13.23 N ATOM 0 H LYS A 17 0.688 -15.790 -2.043 1.00 54.42 H new ATOM 0 HA LYS A 17 1.148 -13.062 -3.097 1.00 42.34 H new ATOM 0 HB2 LYS A 17 -0.173 -14.135 -0.588 1.00 61.34 H new ATOM 0 HB3 LYS A 17 0.416 -12.486 -0.669 1.00 61.34 H new ATOM 0 HG2 LYS A 17 -1.513 -13.606 -2.723 1.00 23.22 H new ATOM 0 HG3 LYS A 17 -2.063 -12.889 -1.222 1.00 23.22 H new ATOM 0 HD2 LYS A 17 -1.303 -10.744 -1.800 1.00 74.51 H new ATOM 0 HD3 LYS A 17 -0.108 -11.354 -2.927 1.00 74.51 H new ATOM 0 HE2 LYS A 17 -1.752 -10.515 -4.364 1.00 42.24 H new ATOM 0 HE3 LYS A 17 -2.150 -12.220 -4.307 1.00 42.24 H new ATOM 0 HZ1 LYS A 17 -4.113 -10.853 -4.030 1.00 13.23 H new ATOM 0 HZ2 LYS A 17 -3.824 -11.745 -2.614 1.00 13.23 H new ATOM 0 HZ3 LYS A 17 -3.438 -10.092 -2.670 1.00 13.23 H new ATOM 243 N CYS A 18 3.394 -14.585 -2.003 1.00 1.23 N ATOM 244 CA CYS A 18 4.734 -14.650 -1.432 1.00 32.15 C ATOM 245 C CYS A 18 5.600 -13.503 -1.944 1.00 21.02 C ATOM 246 O CYS A 18 5.230 -12.804 -2.887 1.00 54.14 O ATOM 247 CB CYS A 18 5.390 -15.990 -1.770 1.00 23.02 C ATOM 248 SG CYS A 18 4.324 -17.437 -1.473 1.00 53.40 S ATOM 0 H CYS A 18 3.221 -15.257 -2.750 1.00 1.23 H new ATOM 0 HA CYS A 18 4.646 -14.559 -0.349 1.00 32.15 H new ATOM 0 HB2 CYS A 18 5.689 -15.982 -2.818 1.00 23.02 H new ATOM 0 HB3 CYS A 18 6.300 -16.096 -1.180 1.00 23.02 H new ATOM 253 N CYS A 19 6.756 -13.316 -1.315 1.00 53.53 N ATOM 254 CA CYS A 19 7.676 -12.254 -1.706 1.00 33.11 C ATOM 255 C CYS A 19 9.027 -12.830 -2.120 1.00 74.43 C ATOM 256 O CYS A 19 9.200 -14.047 -2.186 1.00 42.10 O ATOM 257 CB CYS A 19 7.863 -11.264 -0.555 1.00 12.31 C ATOM 258 SG CYS A 19 7.684 -9.517 -1.041 1.00 34.05 S ATOM 0 H CYS A 19 7.078 -13.886 -0.533 1.00 53.53 H new ATOM 0 HA CYS A 19 7.246 -11.731 -2.560 1.00 33.11 H new ATOM 0 HB2 CYS A 19 7.136 -11.489 0.226 1.00 12.31 H new ATOM 0 HB3 CYS A 19 8.852 -11.410 -0.121 1.00 12.31 H new ATOM 263 N ALA A 20 9.980 -11.947 -2.398 1.00 61.43 N ATOM 264 CA ALA A 20 11.316 -12.367 -2.804 1.00 34.52 C ATOM 265 C ALA A 20 11.253 -13.334 -3.981 1.00 61.25 C ATOM 266 O ALA A 20 12.129 -14.182 -4.148 1.00 0.22 O ATOM 267 CB ALA A 20 12.046 -13.006 -1.632 1.00 64.42 C ATOM 0 H ALA A 20 9.852 -10.936 -2.350 1.00 61.43 H new ATOM 0 HA ALA A 20 11.867 -11.483 -3.123 1.00 34.52 H new ATOM 0 HB1 ALA A 20 13.042 -13.315 -1.949 1.00 64.42 H new ATOM 0 HB2 ALA A 20 12.131 -12.285 -0.819 1.00 64.42 H new ATOM 0 HB3 ALA A 20 11.488 -13.877 -1.287 1.00 64.42 H new ATOM 273 N ASN A 21 10.211 -13.201 -4.796 1.00 21.13 N ATOM 274 CA ASN A 21 10.034 -14.064 -5.958 1.00 30.43 C ATOM 275 C ASN A 21 9.872 -15.521 -5.534 1.00 23.04 C ATOM 276 O ASN A 21 10.255 -16.437 -6.262 1.00 61.53 O ATOM 277 CB ASN A 21 11.226 -13.927 -6.907 1.00 73.34 C ATOM 278 CG ASN A 21 11.733 -12.501 -6.996 1.00 23.00 C ATOM 279 OD1 ASN A 21 11.069 -11.627 -7.554 1.00 31.52 O ATOM 280 ND2 ASN A 21 12.917 -12.259 -6.445 1.00 31.13 N ATOM 0 H ASN A 21 9.477 -12.504 -4.673 1.00 21.13 H new ATOM 0 HA ASN A 21 9.127 -13.752 -6.477 1.00 30.43 H new ATOM 0 HB2 ASN A 21 12.033 -14.576 -6.568 1.00 73.34 H new ATOM 0 HB3 ASN A 21 10.937 -14.270 -7.901 1.00 73.34 H new ATOM 0 HD21 ASN A 21 13.310 -11.318 -6.474 1.00 31.13 H new ATOM 0 HD22 ASN A 21 13.433 -13.014 -5.993 1.00 31.13 H new ATOM 287 N LEU A 22 9.303 -15.727 -4.351 1.00 73.44 N ATOM 288 CA LEU A 22 9.089 -17.073 -3.829 1.00 41.25 C ATOM 289 C LEU A 22 8.025 -17.808 -4.638 1.00 63.13 C ATOM 290 O LEU A 22 7.474 -17.266 -5.596 1.00 71.24 O ATOM 291 CB LEU A 22 8.675 -17.011 -2.358 1.00 51.43 C ATOM 292 CG LEU A 22 9.800 -16.758 -1.354 1.00 43.43 C ATOM 293 CD1 LEU A 22 9.262 -16.064 -0.113 1.00 0.42 C ATOM 294 CD2 LEU A 22 10.486 -18.064 -0.982 1.00 45.11 C ATOM 0 H LEU A 22 8.982 -14.980 -3.735 1.00 73.44 H new ATOM 0 HA LEU A 22 10.027 -17.622 -3.913 1.00 41.25 H new ATOM 0 HB2 LEU A 22 7.930 -16.224 -2.244 1.00 51.43 H new ATOM 0 HB3 LEU A 22 8.188 -17.951 -2.098 1.00 51.43 H new ATOM 0 HG LEU A 22 10.537 -16.104 -1.820 1.00 43.43 H new ATOM 0 HD11 LEU A 22 10.077 -15.892 0.590 1.00 0.42 H new ATOM 0 HD12 LEU A 22 8.818 -15.109 -0.394 1.00 0.42 H new ATOM 0 HD13 LEU A 22 8.505 -16.692 0.356 1.00 0.42 H new ATOM 0 HD21 LEU A 22 11.284 -17.865 -0.267 1.00 45.11 H new ATOM 0 HD22 LEU A 22 9.759 -18.742 -0.535 1.00 45.11 H new ATOM 0 HD23 LEU A 22 10.907 -18.522 -1.877 1.00 45.11 H new ATOM 306 N VAL A 23 7.740 -19.045 -4.245 1.00 31.33 N ATOM 307 CA VAL A 23 6.740 -19.854 -4.931 1.00 34.32 C ATOM 308 C VAL A 23 5.816 -20.547 -3.935 1.00 54.51 C ATOM 309 O VAL A 23 6.246 -20.970 -2.862 1.00 65.22 O ATOM 310 CB VAL A 23 7.398 -20.918 -5.829 1.00 31.41 C ATOM 311 CG1 VAL A 23 8.320 -21.811 -5.012 1.00 14.12 C ATOM 312 CG2 VAL A 23 6.337 -21.744 -6.542 1.00 2.43 C ATOM 0 H VAL A 23 8.188 -19.509 -3.455 1.00 31.33 H new ATOM 0 HA VAL A 23 6.156 -19.175 -5.553 1.00 34.32 H new ATOM 0 HB VAL A 23 7.998 -20.410 -6.584 1.00 31.41 H new ATOM 0 HG11 VAL A 23 8.776 -22.557 -5.664 1.00 14.12 H new ATOM 0 HG12 VAL A 23 9.101 -21.205 -4.553 1.00 14.12 H new ATOM 0 HG13 VAL A 23 7.745 -22.312 -4.234 1.00 14.12 H new ATOM 0 HG21 VAL A 23 6.820 -22.491 -7.172 1.00 2.43 H new ATOM 0 HG22 VAL A 23 5.708 -22.243 -5.805 1.00 2.43 H new ATOM 0 HG23 VAL A 23 5.722 -21.090 -7.161 1.00 2.43 H new ATOM 322 N CYS A 24 4.542 -20.659 -4.298 1.00 1.35 N ATOM 323 CA CYS A 24 3.555 -21.300 -3.437 1.00 2.31 C ATOM 324 C CYS A 24 3.347 -22.757 -3.840 1.00 0.15 C ATOM 325 O CYS A 24 2.588 -23.054 -4.762 1.00 32.54 O ATOM 326 CB CYS A 24 2.225 -20.546 -3.502 1.00 22.35 C ATOM 327 SG CYS A 24 1.130 -20.847 -2.077 1.00 5.22 S ATOM 0 H CYS A 24 4.169 -20.314 -5.183 1.00 1.35 H new ATOM 0 HA CYS A 24 3.930 -21.274 -2.414 1.00 2.31 H new ATOM 0 HB2 CYS A 24 2.428 -19.477 -3.571 1.00 22.35 H new ATOM 0 HB3 CYS A 24 1.702 -20.831 -4.415 1.00 22.35 H new ATOM 332 N SER A 25 4.027 -23.661 -3.141 1.00 54.12 N ATOM 333 CA SER A 25 3.919 -25.087 -3.428 1.00 4.35 C ATOM 334 C SER A 25 2.485 -25.571 -3.243 1.00 35.40 C ATOM 335 O SER A 25 1.914 -25.459 -2.158 1.00 2.40 O ATOM 336 CB SER A 25 4.859 -25.883 -2.520 1.00 43.21 C ATOM 337 OG SER A 25 4.549 -27.265 -2.552 1.00 22.12 O ATOM 0 H SER A 25 4.658 -23.432 -2.373 1.00 54.12 H new ATOM 0 HA SER A 25 4.207 -25.247 -4.467 1.00 4.35 H new ATOM 0 HB2 SER A 25 5.891 -25.731 -2.837 1.00 43.21 H new ATOM 0 HB3 SER A 25 4.782 -25.513 -1.498 1.00 43.21 H new ATOM 0 HG SER A 25 5.255 -27.769 -2.097 1.00 22.12 H new ATOM 343 N SER A 26 1.907 -26.111 -4.311 1.00 60.45 N ATOM 344 CA SER A 26 0.537 -26.610 -4.270 1.00 25.31 C ATOM 345 C SER A 26 0.438 -27.852 -3.389 1.00 61.11 C ATOM 346 O SER A 26 -0.657 -28.306 -3.056 1.00 61.13 O ATOM 347 CB SER A 26 0.047 -26.933 -5.683 1.00 14.43 C ATOM 348 OG SER A 26 1.135 -27.134 -6.567 1.00 42.02 O ATOM 0 H SER A 26 2.366 -26.214 -5.216 1.00 60.45 H new ATOM 0 HA SER A 26 -0.095 -25.831 -3.843 1.00 25.31 H new ATOM 0 HB2 SER A 26 -0.576 -27.827 -5.660 1.00 14.43 H new ATOM 0 HB3 SER A 26 -0.578 -26.118 -6.050 1.00 14.43 H new ATOM 0 HG SER A 26 0.795 -27.341 -7.463 1.00 42.02 H new ATOM 354 N LYS A 27 1.590 -28.398 -3.015 1.00 3.45 N ATOM 355 CA LYS A 27 1.636 -29.586 -2.171 1.00 63.23 C ATOM 356 C LYS A 27 1.744 -29.205 -0.698 1.00 52.44 C ATOM 357 O LYS A 27 0.832 -29.463 0.088 1.00 3.03 O ATOM 358 CB LYS A 27 2.820 -30.472 -2.567 1.00 73.13 C ATOM 359 CG LYS A 27 2.646 -31.929 -2.176 1.00 23.40 C ATOM 360 CD LYS A 27 1.808 -32.684 -3.194 1.00 35.13 C ATOM 361 CE LYS A 27 0.977 -33.773 -2.533 1.00 75.52 C ATOM 362 NZ LYS A 27 1.730 -35.053 -2.418 1.00 0.21 N ATOM 0 H LYS A 27 2.505 -28.036 -3.283 1.00 3.45 H new ATOM 0 HA LYS A 27 0.709 -30.140 -2.317 1.00 63.23 H new ATOM 0 HB2 LYS A 27 2.966 -30.409 -3.645 1.00 73.13 H new ATOM 0 HB3 LYS A 27 3.725 -30.085 -2.100 1.00 73.13 H new ATOM 0 HG2 LYS A 27 3.624 -32.402 -2.086 1.00 23.40 H new ATOM 0 HG3 LYS A 27 2.172 -31.990 -1.196 1.00 23.40 H new ATOM 0 HD2 LYS A 27 1.150 -31.988 -3.714 1.00 35.13 H new ATOM 0 HD3 LYS A 27 2.460 -33.128 -3.946 1.00 35.13 H new ATOM 0 HE2 LYS A 27 0.669 -33.443 -1.541 1.00 75.52 H new ATOM 0 HE3 LYS A 27 0.068 -33.937 -3.111 1.00 75.52 H new ATOM 0 HZ1 LYS A 27 1.129 -35.769 -1.962 1.00 0.21 H new ATOM 0 HZ2 LYS A 27 2.003 -35.382 -3.366 1.00 0.21 H new ATOM 0 HZ3 LYS A 27 2.585 -34.903 -1.845 1.00 0.21 H new ATOM 376 N HIS A 28 2.863 -28.587 -0.332 1.00 35.22 N ATOM 377 CA HIS A 28 3.088 -28.168 1.047 1.00 53.00 C ATOM 378 C HIS A 28 2.230 -26.954 1.393 1.00 65.14 C ATOM 379 O HIS A 28 2.015 -26.646 2.565 1.00 22.21 O ATOM 380 CB HIS A 28 4.565 -27.843 1.269 1.00 62.33 C ATOM 381 CG HIS A 28 5.306 -28.907 2.019 1.00 1.23 C ATOM 382 ND1 HIS A 28 6.394 -29.576 1.499 1.00 34.20 N ATOM 383 CD2 HIS A 28 5.111 -29.414 3.259 1.00 64.42 C ATOM 384 CE1 HIS A 28 6.835 -30.451 2.385 1.00 14.13 C ATOM 385 NE2 HIS A 28 6.074 -30.372 3.462 1.00 30.43 N ATOM 0 H HIS A 28 3.627 -28.366 -0.970 1.00 35.22 H new ATOM 0 HA HIS A 28 2.803 -28.991 1.702 1.00 53.00 H new ATOM 0 HB2 HIS A 28 5.044 -27.691 0.302 1.00 62.33 H new ATOM 0 HB3 HIS A 28 4.644 -26.903 1.815 1.00 62.33 H new ATOM 0 HD2 HIS A 28 4.342 -29.120 3.958 1.00 64.42 H new ATOM 0 HE1 HIS A 28 7.674 -31.117 2.252 1.00 14.13 H new ATOM 0 HE2 HIS A 28 6.184 -30.932 4.307 1.00 30.43 H new ATOM 393 N LYS A 29 1.744 -26.267 0.364 1.00 30.44 N ATOM 394 CA LYS A 29 0.910 -25.087 0.558 1.00 72.20 C ATOM 395 C LYS A 29 1.644 -24.031 1.378 1.00 54.22 C ATOM 396 O LYS A 29 1.188 -23.638 2.452 1.00 74.32 O ATOM 397 CB LYS A 29 -0.398 -25.470 1.254 1.00 72.51 C ATOM 398 CG LYS A 29 -1.069 -26.695 0.656 1.00 53.21 C ATOM 399 CD LYS A 29 -2.472 -26.886 1.207 1.00 74.54 C ATOM 400 CE LYS A 29 -3.073 -28.208 0.753 1.00 33.25 C ATOM 401 NZ LYS A 29 -2.651 -29.338 1.627 1.00 12.11 N ATOM 0 H LYS A 29 1.914 -26.507 -0.613 1.00 30.44 H new ATOM 0 HA LYS A 29 0.683 -24.668 -0.422 1.00 72.20 H new ATOM 0 HB2 LYS A 29 -0.198 -25.655 2.309 1.00 72.51 H new ATOM 0 HB3 LYS A 29 -1.087 -24.627 1.203 1.00 72.51 H new ATOM 0 HG2 LYS A 29 -1.113 -26.594 -0.428 1.00 53.21 H new ATOM 0 HG3 LYS A 29 -0.470 -27.580 0.869 1.00 53.21 H new ATOM 0 HD2 LYS A 29 -2.444 -26.852 2.296 1.00 74.54 H new ATOM 0 HD3 LYS A 29 -3.108 -26.064 0.879 1.00 74.54 H new ATOM 0 HE2 LYS A 29 -4.160 -28.133 0.756 1.00 33.25 H new ATOM 0 HE3 LYS A 29 -2.771 -28.411 -0.274 1.00 33.25 H new ATOM 0 HZ1 LYS A 29 -3.081 -30.221 1.285 1.00 12.11 H new ATOM 0 HZ2 LYS A 29 -1.615 -29.426 1.604 1.00 12.11 H new ATOM 0 HZ3 LYS A 29 -2.962 -29.157 2.603 1.00 12.11 H new ATOM 415 N TRP A 30 2.780 -23.574 0.864 1.00 31.21 N ATOM 416 CA TRP A 30 3.576 -22.562 1.549 1.00 54.41 C ATOM 417 C TRP A 30 4.524 -21.867 0.579 1.00 44.24 C ATOM 418 O TRP A 30 4.696 -22.306 -0.559 1.00 22.00 O ATOM 419 CB TRP A 30 4.370 -23.195 2.693 1.00 55.23 C ATOM 420 CG TRP A 30 5.378 -24.202 2.229 1.00 31.23 C ATOM 421 CD1 TRP A 30 5.539 -24.675 0.958 1.00 25.23 C ATOM 422 CD2 TRP A 30 6.362 -24.861 3.033 1.00 24.40 C ATOM 423 NE1 TRP A 30 6.565 -25.589 0.924 1.00 42.24 N ATOM 424 CE2 TRP A 30 7.087 -25.720 2.183 1.00 30.13 C ATOM 425 CE3 TRP A 30 6.704 -24.808 4.387 1.00 31.50 C ATOM 426 CZ2 TRP A 30 8.130 -26.518 2.646 1.00 72.33 C ATOM 427 CZ3 TRP A 30 7.739 -25.602 4.844 1.00 10.54 C ATOM 428 CH2 TRP A 30 8.443 -26.447 3.976 1.00 53.51 C ATOM 0 H TRP A 30 3.171 -23.888 -0.024 1.00 31.21 H new ATOM 0 HA TRP A 30 2.895 -21.816 1.959 1.00 54.41 H new ATOM 0 HB2 TRP A 30 4.881 -22.409 3.249 1.00 55.23 H new ATOM 0 HB3 TRP A 30 3.678 -23.676 3.384 1.00 55.23 H new ATOM 0 HD1 TRP A 30 4.948 -24.375 0.106 1.00 25.23 H new ATOM 0 HE1 TRP A 30 6.886 -26.089 0.095 1.00 42.24 H new ATOM 0 HE3 TRP A 30 6.169 -24.158 5.064 1.00 31.50 H new ATOM 0 HZ2 TRP A 30 8.673 -27.170 1.978 1.00 72.33 H new ATOM 0 HZ3 TRP A 30 8.010 -25.570 5.889 1.00 10.54 H new ATOM 0 HH2 TRP A 30 9.248 -27.054 4.364 1.00 53.51 H new ATOM 439 N CYS A 31 5.139 -20.780 1.034 1.00 20.44 N ATOM 440 CA CYS A 31 6.071 -20.024 0.207 1.00 71.45 C ATOM 441 C CYS A 31 7.471 -20.628 0.273 1.00 11.13 C ATOM 442 O CYS A 31 8.287 -20.241 1.110 1.00 31.22 O ATOM 443 CB CYS A 31 6.112 -18.562 0.654 1.00 42.11 C ATOM 444 SG CYS A 31 4.506 -17.708 0.553 1.00 3.21 S ATOM 0 H CYS A 31 5.008 -20.403 1.973 1.00 20.44 H new ATOM 0 HA CYS A 31 5.723 -20.071 -0.825 1.00 71.45 H new ATOM 0 HB2 CYS A 31 6.471 -18.518 1.682 1.00 42.11 H new ATOM 0 HB3 CYS A 31 6.836 -18.026 0.040 1.00 42.11 H new ATOM 449 N LYS A 32 7.742 -21.578 -0.615 1.00 22.33 N ATOM 450 CA LYS A 32 9.043 -22.235 -0.659 1.00 60.54 C ATOM 451 C LYS A 32 9.885 -21.697 -1.811 1.00 45.23 C ATOM 452 O LYS A 32 9.451 -20.815 -2.551 1.00 44.02 O ATOM 453 CB LYS A 32 8.868 -23.749 -0.806 1.00 2.33 C ATOM 454 CG LYS A 32 8.123 -24.156 -2.065 1.00 61.00 C ATOM 455 CD LYS A 32 9.067 -24.718 -3.115 1.00 4.15 C ATOM 456 CE LYS A 32 9.651 -26.054 -2.681 1.00 5.32 C ATOM 457 NZ LYS A 32 8.889 -27.202 -3.245 1.00 42.22 N ATOM 0 H LYS A 32 7.078 -21.910 -1.314 1.00 22.33 H new ATOM 0 HA LYS A 32 9.561 -22.024 0.277 1.00 60.54 H new ATOM 0 HB2 LYS A 32 9.850 -24.221 -0.807 1.00 2.33 H new ATOM 0 HB3 LYS A 32 8.331 -24.130 0.063 1.00 2.33 H new ATOM 0 HG2 LYS A 32 7.368 -24.902 -1.817 1.00 61.00 H new ATOM 0 HG3 LYS A 32 7.597 -23.293 -2.472 1.00 61.00 H new ATOM 0 HD2 LYS A 32 8.533 -24.842 -4.057 1.00 4.15 H new ATOM 0 HD3 LYS A 32 9.874 -24.009 -3.297 1.00 4.15 H new ATOM 0 HE2 LYS A 32 10.691 -26.117 -3.001 1.00 5.32 H new ATOM 0 HE3 LYS A 32 9.648 -26.115 -1.593 1.00 5.32 H new ATOM 0 HZ1 LYS A 32 9.318 -28.094 -2.926 1.00 42.22 H new ATOM 0 HZ2 LYS A 32 7.902 -27.157 -2.920 1.00 42.22 H new ATOM 0 HZ3 LYS A 32 8.913 -27.158 -4.284 1.00 42.22 H new ATOM 471 N GLY A 33 11.093 -22.235 -1.958 1.00 13.52 N ATOM 472 CA GLY A 33 11.976 -21.796 -3.023 1.00 32.03 C ATOM 473 C GLY A 33 11.816 -22.620 -4.285 1.00 14.20 C ATOM 474 O GLY A 33 11.958 -23.843 -4.260 1.00 54.50 O ATOM 0 H GLY A 33 11.475 -22.967 -1.359 1.00 13.52 H new ATOM 0 HA2 GLY A 33 11.775 -20.749 -3.249 1.00 32.03 H new ATOM 0 HA3 GLY A 33 13.010 -21.856 -2.682 1.00 32.03 H new ATOM 478 N LYS A 34 11.517 -21.950 -5.393 1.00 10.22 N ATOM 479 CA LYS A 34 11.336 -22.627 -6.672 1.00 3.54 C ATOM 480 C LYS A 34 12.680 -23.042 -7.262 1.00 30.42 C ATOM 481 O LYS A 34 13.466 -22.200 -7.697 1.00 51.31 O ATOM 482 CB LYS A 34 10.596 -21.716 -7.654 1.00 12.03 C ATOM 483 CG LYS A 34 10.555 -22.257 -9.073 1.00 5.25 C ATOM 484 CD LYS A 34 9.903 -23.628 -9.128 1.00 63.12 C ATOM 485 CE LYS A 34 8.454 -23.575 -8.671 1.00 13.13 C ATOM 486 NZ LYS A 34 7.659 -24.711 -9.213 1.00 71.41 N ATOM 0 H LYS A 34 11.395 -20.938 -5.431 1.00 10.22 H new ATOM 0 HA LYS A 34 10.742 -23.524 -6.499 1.00 3.54 H new ATOM 0 HB2 LYS A 34 9.575 -21.568 -7.301 1.00 12.03 H new ATOM 0 HB3 LYS A 34 11.076 -20.737 -7.661 1.00 12.03 H new ATOM 0 HG2 LYS A 34 10.005 -21.566 -9.711 1.00 5.25 H new ATOM 0 HG3 LYS A 34 11.569 -22.319 -9.469 1.00 5.25 H new ATOM 0 HD2 LYS A 34 9.950 -24.014 -10.146 1.00 63.12 H new ATOM 0 HD3 LYS A 34 10.459 -24.322 -8.498 1.00 63.12 H new ATOM 0 HE2 LYS A 34 8.416 -23.592 -7.582 1.00 13.13 H new ATOM 0 HE3 LYS A 34 8.007 -22.634 -8.991 1.00 13.13 H new ATOM 0 HZ1 LYS A 34 6.677 -24.638 -8.878 1.00 71.41 H new ATOM 0 HZ2 LYS A 34 7.674 -24.680 -10.252 1.00 71.41 H new ATOM 0 HZ3 LYS A 34 8.070 -25.609 -8.887 1.00 71.41 H new ATOM 500 N LEU A 35 12.937 -24.346 -7.275 1.00 3.52 N ATOM 501 CA LEU A 35 14.186 -24.874 -7.813 1.00 50.55 C ATOM 502 C LEU A 35 14.022 -25.275 -9.276 1.00 15.02 C ATOM 503 O LEU A 35 12.932 -25.173 -9.839 1.00 41.24 O ATOM 504 CB LEU A 35 14.650 -26.077 -6.991 1.00 64.14 C ATOM 505 CG LEU A 35 15.939 -26.753 -7.461 1.00 31.52 C ATOM 506 CD1 LEU A 35 17.145 -25.886 -7.138 1.00 44.33 C ATOM 507 CD2 LEU A 35 16.083 -28.128 -6.823 1.00 55.15 C ATOM 0 H LEU A 35 12.297 -25.056 -6.919 1.00 3.52 H new ATOM 0 HA LEU A 35 14.940 -24.089 -7.753 1.00 50.55 H new ATOM 0 HB2 LEU A 35 14.787 -25.755 -5.959 1.00 64.14 H new ATOM 0 HB3 LEU A 35 13.853 -26.820 -6.990 1.00 64.14 H new ATOM 0 HG LEU A 35 15.887 -26.879 -8.542 1.00 31.52 H new ATOM 0 HD11 LEU A 35 18.053 -26.383 -7.480 1.00 44.33 H new ATOM 0 HD12 LEU A 35 17.047 -24.924 -7.641 1.00 44.33 H new ATOM 0 HD13 LEU A 35 17.201 -25.728 -6.061 1.00 44.33 H new ATOM 0 HD21 LEU A 35 17.005 -28.595 -7.169 1.00 55.15 H new ATOM 0 HD22 LEU A 35 16.113 -28.024 -5.738 1.00 55.15 H new ATOM 0 HD23 LEU A 35 15.234 -28.751 -7.105 1.00 55.15 H new