USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 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 12 ASN : amide:sc= -1.5 X(o=-1.5,f=-1.5) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -137:sc=-0.000827 (180deg=0) USER MOD Single : A 9 SER OG : rot 170:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.0387 K(o=-0.039,f=-0.98) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.242 X(o=-0.24,f=-0.2) USER MOD Single : A 25 SER OG : rot 170:sc= 0.241 USER MOD Single : A 26 SER OG : rot -9:sc= 0.369! USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= -0.15 (180deg=-0.635) USER MOD Single : A 28 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= -0.0885 (180deg=-0.525) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ASP A 3 2.490 -5.754 -0.518 1.00 23.52 N ATOM 23 CA ASP A 3 1.697 -6.815 0.093 1.00 65.20 C ATOM 24 C ASP A 3 2.171 -8.187 -0.378 1.00 11.05 C ATOM 25 O ASP A 3 1.950 -8.571 -1.526 1.00 64.34 O ATOM 26 CB ASP A 3 0.216 -6.631 -0.241 1.00 43.10 C ATOM 27 CG ASP A 3 -0.447 -5.580 0.628 1.00 64.03 C ATOM 28 OD1 ASP A 3 -0.327 -4.380 0.303 1.00 11.21 O ATOM 29 OD2 ASP A 3 -1.086 -5.958 1.632 1.00 43.24 O ATOM 0 HA ASP A 3 1.827 -6.756 1.174 1.00 65.20 H new ATOM 0 HB2 ASP A 3 0.115 -6.348 -1.289 1.00 43.10 H new ATOM 0 HB3 ASP A 3 -0.303 -7.582 -0.116 1.00 43.10 H new ATOM 34 N CYS A 4 2.824 -8.921 0.517 1.00 14.04 N ATOM 35 CA CYS A 4 3.330 -10.249 0.195 1.00 61.43 C ATOM 36 C CYS A 4 3.672 -11.024 1.464 1.00 22.30 C ATOM 37 O CYS A 4 3.547 -10.505 2.574 1.00 25.42 O ATOM 38 CB CYS A 4 4.567 -10.143 -0.700 1.00 34.10 C ATOM 39 SG CYS A 4 5.780 -8.902 -0.147 1.00 52.42 S ATOM 0 H CYS A 4 3.015 -8.618 1.472 1.00 14.04 H new ATOM 0 HA CYS A 4 2.548 -10.789 -0.339 1.00 61.43 H new ATOM 0 HB2 CYS A 4 5.054 -11.117 -0.745 1.00 34.10 H new ATOM 0 HB3 CYS A 4 4.249 -9.898 -1.714 1.00 34.10 H new ATOM 44 N LEU A 5 4.104 -12.269 1.292 1.00 3.42 N ATOM 45 CA LEU A 5 4.465 -13.116 2.423 1.00 23.24 C ATOM 46 C LEU A 5 5.955 -13.443 2.405 1.00 1.35 C ATOM 47 O LEU A 5 6.627 -13.269 1.390 1.00 40.23 O ATOM 48 CB LEU A 5 3.648 -14.409 2.399 1.00 51.14 C ATOM 49 CG LEU A 5 2.130 -14.242 2.323 1.00 52.11 C ATOM 50 CD1 LEU A 5 1.476 -15.520 1.822 1.00 64.43 C ATOM 51 CD2 LEU A 5 1.568 -13.851 3.682 1.00 51.11 C ATOM 0 H LEU A 5 4.213 -12.714 0.380 1.00 3.42 H new ATOM 0 HA LEU A 5 4.242 -12.570 3.339 1.00 23.24 H new ATOM 0 HB2 LEU A 5 3.971 -15.004 1.545 1.00 51.14 H new ATOM 0 HB3 LEU A 5 3.886 -14.982 3.295 1.00 51.14 H new ATOM 0 HG LEU A 5 1.907 -13.443 1.616 1.00 52.11 H new ATOM 0 HD11 LEU A 5 0.396 -15.382 1.775 1.00 64.43 H new ATOM 0 HD12 LEU A 5 1.855 -15.757 0.828 1.00 64.43 H new ATOM 0 HD13 LEU A 5 1.707 -16.339 2.504 1.00 64.43 H new ATOM 0 HD21 LEU A 5 0.486 -13.736 3.609 1.00 51.11 H new ATOM 0 HD22 LEU A 5 1.802 -14.628 4.410 1.00 51.11 H new ATOM 0 HD23 LEU A 5 2.012 -12.908 4.002 1.00 51.11 H new ATOM 63 N GLY A 6 6.465 -13.919 3.537 1.00 21.52 N ATOM 64 CA GLY A 6 7.872 -14.265 3.629 1.00 35.05 C ATOM 65 C GLY A 6 8.143 -15.703 3.232 1.00 14.53 C ATOM 66 O GLY A 6 7.415 -16.278 2.423 1.00 63.42 O ATOM 0 H GLY A 6 5.929 -14.071 4.392 1.00 21.52 H new ATOM 0 HA2 GLY A 6 8.449 -13.599 2.987 1.00 35.05 H new ATOM 0 HA3 GLY A 6 8.217 -14.102 4.650 1.00 35.05 H new ATOM 70 N PHE A 7 9.193 -16.284 3.802 1.00 43.15 N ATOM 71 CA PHE A 7 9.561 -17.663 3.500 1.00 13.41 C ATOM 72 C PHE A 7 8.807 -18.636 4.402 1.00 51.21 C ATOM 73 O PHE A 7 8.451 -18.302 5.532 1.00 22.52 O ATOM 74 CB PHE A 7 11.069 -17.859 3.667 1.00 51.01 C ATOM 75 CG PHE A 7 11.703 -18.621 2.538 1.00 35.34 C ATOM 76 CD1 PHE A 7 11.435 -19.969 2.358 1.00 15.34 C ATOM 77 CD2 PHE A 7 12.567 -17.990 1.658 1.00 74.41 C ATOM 78 CE1 PHE A 7 12.016 -20.673 1.321 1.00 74.12 C ATOM 79 CE2 PHE A 7 13.150 -18.689 0.618 1.00 23.53 C ATOM 80 CZ PHE A 7 12.875 -20.033 0.450 1.00 5.42 C ATOM 0 H PHE A 7 9.804 -15.822 4.475 1.00 43.15 H new ATOM 0 HA PHE A 7 9.288 -17.868 2.465 1.00 13.41 H new ATOM 0 HB2 PHE A 7 11.547 -16.883 3.750 1.00 51.01 H new ATOM 0 HB3 PHE A 7 11.257 -18.387 4.602 1.00 51.01 H new ATOM 0 HD1 PHE A 7 10.764 -20.475 3.036 1.00 15.34 H new ATOM 0 HD2 PHE A 7 12.787 -16.941 1.786 1.00 74.41 H new ATOM 0 HE1 PHE A 7 11.798 -21.723 1.192 1.00 74.12 H new ATOM 0 HE2 PHE A 7 13.820 -18.185 -0.063 1.00 23.53 H new ATOM 0 HZ PHE A 7 13.331 -20.581 -0.361 1.00 5.42 H new ATOM 90 N TRP A 8 8.567 -19.839 3.893 1.00 11.22 N ATOM 91 CA TRP A 8 7.855 -20.861 4.652 1.00 52.01 C ATOM 92 C TRP A 8 6.533 -20.321 5.185 1.00 14.44 C ATOM 93 O TRP A 8 6.069 -20.730 6.250 1.00 55.44 O ATOM 94 CB TRP A 8 8.720 -21.361 5.810 1.00 71.22 C ATOM 95 CG TRP A 8 10.143 -21.623 5.418 1.00 33.32 C ATOM 96 CD1 TRP A 8 11.253 -20.982 5.888 1.00 24.50 C ATOM 97 CD2 TRP A 8 10.607 -22.595 4.475 1.00 74.22 C ATOM 98 NE1 TRP A 8 12.380 -21.497 5.293 1.00 20.54 N ATOM 99 CE2 TRP A 8 12.010 -22.489 4.423 1.00 3.51 C ATOM 100 CE3 TRP A 8 9.973 -23.546 3.670 1.00 25.33 C ATOM 101 CZ2 TRP A 8 12.788 -23.297 3.598 1.00 50.51 C ATOM 102 CZ3 TRP A 8 10.747 -24.347 2.852 1.00 73.23 C ATOM 103 CH2 TRP A 8 12.142 -24.219 2.821 1.00 73.11 C ATOM 0 H TRP A 8 8.855 -20.131 2.959 1.00 11.22 H new ATOM 0 HA TRP A 8 7.642 -21.693 3.981 1.00 52.01 H new ATOM 0 HB2 TRP A 8 8.702 -20.624 6.613 1.00 71.22 H new ATOM 0 HB3 TRP A 8 8.286 -22.278 6.209 1.00 71.22 H new ATOM 0 HD1 TRP A 8 11.247 -20.187 6.619 1.00 24.50 H new ATOM 0 HE1 TRP A 8 13.337 -21.190 5.470 1.00 20.54 H new ATOM 0 HE3 TRP A 8 8.898 -23.653 3.687 1.00 25.33 H new ATOM 0 HZ2 TRP A 8 13.863 -23.199 3.572 1.00 50.51 H new ATOM 0 HZ3 TRP A 8 10.268 -25.085 2.225 1.00 73.23 H new ATOM 0 HH2 TRP A 8 12.718 -24.861 2.171 1.00 73.11 H new ATOM 114 N SER A 9 5.930 -19.400 4.440 1.00 43.15 N ATOM 115 CA SER A 9 4.663 -18.801 4.840 1.00 35.12 C ATOM 116 C SER A 9 3.496 -19.459 4.110 1.00 60.34 C ATOM 117 O SER A 9 3.451 -19.479 2.880 1.00 50.40 O ATOM 118 CB SER A 9 4.673 -17.297 4.558 1.00 33.51 C ATOM 119 OG SER A 9 3.841 -16.602 5.470 1.00 13.12 O ATOM 0 H SER A 9 6.299 -19.052 3.555 1.00 43.15 H new ATOM 0 HA SER A 9 4.536 -18.962 5.911 1.00 35.12 H new ATOM 0 HB2 SER A 9 5.692 -16.917 4.629 1.00 33.51 H new ATOM 0 HB3 SER A 9 4.334 -17.113 3.539 1.00 33.51 H new ATOM 0 HG SER A 9 3.987 -15.637 5.376 1.00 13.12 H new ATOM 125 N ALA A 10 2.554 -19.998 4.877 1.00 52.23 N ATOM 126 CA ALA A 10 1.386 -20.655 4.304 1.00 72.31 C ATOM 127 C ALA A 10 0.701 -19.760 3.277 1.00 75.31 C ATOM 128 O ALA A 10 0.529 -18.561 3.499 1.00 64.31 O ATOM 129 CB ALA A 10 0.408 -21.046 5.403 1.00 42.35 C ATOM 0 H ALA A 10 2.577 -19.993 5.897 1.00 52.23 H new ATOM 0 HA ALA A 10 1.722 -21.558 3.794 1.00 72.31 H new ATOM 0 HB1 ALA A 10 -0.460 -21.536 4.961 1.00 42.35 H new ATOM 0 HB2 ALA A 10 0.896 -21.730 6.098 1.00 42.35 H new ATOM 0 HB3 ALA A 10 0.087 -20.153 5.939 1.00 42.35 H new ATOM 135 N CYS A 11 0.311 -20.350 2.152 1.00 54.13 N ATOM 136 CA CYS A 11 -0.355 -19.606 1.089 1.00 31.21 C ATOM 137 C CYS A 11 -1.283 -20.515 0.288 1.00 61.10 C ATOM 138 O CYS A 11 -1.459 -21.687 0.619 1.00 3.33 O ATOM 139 CB CYS A 11 0.679 -18.968 0.160 1.00 40.14 C ATOM 140 SG CYS A 11 1.934 -20.131 -0.467 1.00 12.43 S ATOM 0 H CYS A 11 0.445 -21.341 1.953 1.00 54.13 H new ATOM 0 HA CYS A 11 -0.954 -18.820 1.549 1.00 31.21 H new ATOM 0 HB2 CYS A 11 0.162 -18.517 -0.687 1.00 40.14 H new ATOM 0 HB3 CYS A 11 1.181 -18.161 0.693 1.00 40.14 H new ATOM 145 N ASN A 12 -1.874 -19.965 -0.768 1.00 64.42 N ATOM 146 CA ASN A 12 -2.784 -20.726 -1.617 1.00 4.01 C ATOM 147 C ASN A 12 -2.146 -21.021 -2.971 1.00 40.22 C ATOM 148 O ASN A 12 -1.458 -20.184 -3.557 1.00 33.12 O ATOM 149 CB ASN A 12 -4.093 -19.958 -1.813 1.00 64.52 C ATOM 150 CG ASN A 12 -5.309 -20.860 -1.730 1.00 14.21 C ATOM 151 OD1 ASN A 12 -5.570 -21.476 -0.696 1.00 42.24 O ATOM 152 ND2 ASN A 12 -6.061 -20.941 -2.822 1.00 12.24 N ATOM 0 H ASN A 12 -1.739 -18.996 -1.056 1.00 64.42 H new ATOM 0 HA ASN A 12 -2.997 -21.674 -1.122 1.00 4.01 H new ATOM 0 HB2 ASN A 12 -4.170 -19.178 -1.056 1.00 64.52 H new ATOM 0 HB3 ASN A 12 -4.078 -19.461 -2.783 1.00 64.52 H new ATOM 0 HD21 ASN A 12 -6.893 -21.531 -2.826 1.00 12.24 H new ATOM 0 HD22 ASN A 12 -5.807 -20.413 -3.657 1.00 12.24 H new ATOM 159 N PRO A 13 -2.379 -22.239 -3.482 1.00 41.23 N ATOM 160 CA PRO A 13 -1.837 -22.672 -4.774 1.00 35.23 C ATOM 161 C PRO A 13 -2.488 -21.948 -5.947 1.00 42.25 C ATOM 162 O PRO A 13 -1.943 -21.919 -7.051 1.00 54.34 O ATOM 163 CB PRO A 13 -2.172 -24.165 -4.815 1.00 63.44 C ATOM 164 CG PRO A 13 -3.357 -24.313 -3.925 1.00 24.43 C ATOM 165 CD PRO A 13 -3.189 -23.287 -2.839 1.00 14.40 C ATOM 0 HA PRO A 13 -0.772 -22.457 -4.863 1.00 35.23 H new ATOM 0 HB2 PRO A 13 -2.396 -24.492 -5.830 1.00 63.44 H new ATOM 0 HB3 PRO A 13 -1.335 -24.768 -4.463 1.00 63.44 H new ATOM 0 HG2 PRO A 13 -4.283 -24.149 -4.477 1.00 24.43 H new ATOM 0 HG3 PRO A 13 -3.408 -25.319 -3.507 1.00 24.43 H new ATOM 0 HD2 PRO A 13 -4.150 -22.900 -2.499 1.00 14.40 H new ATOM 0 HD3 PRO A 13 -2.687 -23.704 -1.966 1.00 14.40 H new ATOM 173 N LYS A 14 -3.656 -21.363 -5.702 1.00 65.23 N ATOM 174 CA LYS A 14 -4.380 -20.637 -6.738 1.00 14.40 C ATOM 175 C LYS A 14 -4.085 -19.142 -6.662 1.00 63.14 C ATOM 176 O LYS A 14 -4.294 -18.409 -7.628 1.00 63.20 O ATOM 177 CB LYS A 14 -5.885 -20.877 -6.600 1.00 74.23 C ATOM 178 CG LYS A 14 -6.252 -22.338 -6.403 1.00 54.21 C ATOM 179 CD LYS A 14 -7.759 -22.537 -6.387 1.00 63.11 C ATOM 180 CE LYS A 14 -8.173 -23.576 -5.356 1.00 4.41 C ATOM 181 NZ LYS A 14 -8.673 -22.945 -4.103 1.00 44.30 N ATOM 0 H LYS A 14 -4.121 -21.378 -4.794 1.00 65.23 H new ATOM 0 HA LYS A 14 -4.046 -21.007 -7.707 1.00 14.40 H new ATOM 0 HB2 LYS A 14 -6.261 -20.300 -5.755 1.00 74.23 H new ATOM 0 HB3 LYS A 14 -6.388 -20.502 -7.491 1.00 74.23 H new ATOM 0 HG2 LYS A 14 -5.814 -22.935 -7.203 1.00 54.21 H new ATOM 0 HG3 LYS A 14 -5.827 -22.698 -5.466 1.00 54.21 H new ATOM 0 HD2 LYS A 14 -8.250 -21.589 -6.167 1.00 63.11 H new ATOM 0 HD3 LYS A 14 -8.096 -22.849 -7.375 1.00 63.11 H new ATOM 0 HE2 LYS A 14 -8.950 -24.215 -5.776 1.00 4.41 H new ATOM 0 HE3 LYS A 14 -7.323 -24.218 -5.125 1.00 4.41 H new ATOM 0 HZ1 LYS A 14 -8.282 -23.448 -3.281 1.00 44.30 H new ATOM 0 HZ2 LYS A 14 -8.375 -21.949 -4.073 1.00 44.30 H new ATOM 0 HZ3 LYS A 14 -9.711 -22.996 -4.079 1.00 44.30 H new ATOM 195 N ASN A 15 -3.596 -18.698 -5.509 1.00 50.21 N ATOM 196 CA ASN A 15 -3.271 -17.290 -5.308 1.00 63.34 C ATOM 197 C ASN A 15 -1.974 -17.139 -4.518 1.00 55.12 C ATOM 198 O ASN A 15 -1.993 -17.013 -3.294 1.00 11.24 O ATOM 199 CB ASN A 15 -4.412 -16.581 -4.578 1.00 14.41 C ATOM 200 CG ASN A 15 -4.323 -15.071 -4.694 1.00 73.23 C ATOM 201 OD1 ASN A 15 -3.905 -14.540 -5.723 1.00 60.43 O ATOM 202 ND2 ASN A 15 -4.717 -14.372 -3.636 1.00 73.12 N ATOM 0 H ASN A 15 -3.416 -19.292 -4.700 1.00 50.21 H new ATOM 0 HA ASN A 15 -3.135 -16.830 -6.287 1.00 63.34 H new ATOM 0 HB2 ASN A 15 -5.365 -16.918 -4.985 1.00 14.41 H new ATOM 0 HB3 ASN A 15 -4.397 -16.863 -3.525 1.00 14.41 H new ATOM 0 HD21 ASN A 15 -4.680 -13.353 -3.656 1.00 73.12 H new ATOM 0 HD22 ASN A 15 -5.057 -14.854 -2.804 1.00 73.12 H new ATOM 209 N ASP A 16 -0.851 -17.152 -5.227 1.00 51.20 N ATOM 210 CA ASP A 16 0.455 -17.014 -4.593 1.00 31.33 C ATOM 211 C ASP A 16 0.730 -15.559 -4.226 1.00 22.42 C ATOM 212 O ASP A 16 0.921 -14.713 -5.099 1.00 42.21 O ATOM 213 CB ASP A 16 1.553 -17.536 -5.520 1.00 65.01 C ATOM 214 CG ASP A 16 2.938 -17.105 -5.078 1.00 11.34 C ATOM 215 OD1 ASP A 16 3.288 -15.925 -5.291 1.00 71.43 O ATOM 216 OD2 ASP A 16 3.672 -17.947 -4.518 1.00 53.34 O ATOM 0 H ASP A 16 -0.819 -17.257 -6.241 1.00 51.20 H new ATOM 0 HA ASP A 16 0.452 -17.606 -3.678 1.00 31.33 H new ATOM 0 HB2 ASP A 16 1.508 -18.625 -5.554 1.00 65.01 H new ATOM 0 HB3 ASP A 16 1.370 -17.177 -6.533 1.00 65.01 H new ATOM 221 N LYS A 17 0.748 -15.275 -2.928 1.00 22.20 N ATOM 222 CA LYS A 17 1.000 -13.923 -2.444 1.00 21.12 C ATOM 223 C LYS A 17 2.348 -13.842 -1.734 1.00 51.53 C ATOM 224 O LYS A 17 2.539 -13.023 -0.834 1.00 34.51 O ATOM 225 CB LYS A 17 -0.116 -13.483 -1.493 1.00 61.53 C ATOM 226 CG LYS A 17 -1.448 -13.252 -2.185 1.00 72.22 C ATOM 227 CD LYS A 17 -2.110 -11.971 -1.707 1.00 10.14 C ATOM 228 CE LYS A 17 -2.818 -12.173 -0.376 1.00 3.45 C ATOM 229 NZ LYS A 17 -3.687 -11.015 -0.028 1.00 51.55 N ATOM 0 H LYS A 17 0.591 -15.964 -2.192 1.00 22.20 H new ATOM 0 HA LYS A 17 1.021 -13.254 -3.304 1.00 21.12 H new ATOM 0 HB2 LYS A 17 -0.244 -14.241 -0.721 1.00 61.53 H new ATOM 0 HB3 LYS A 17 0.187 -12.564 -0.991 1.00 61.53 H new ATOM 0 HG2 LYS A 17 -1.295 -13.203 -3.263 1.00 72.22 H new ATOM 0 HG3 LYS A 17 -2.109 -14.097 -1.995 1.00 72.22 H new ATOM 0 HD2 LYS A 17 -1.359 -11.188 -1.606 1.00 10.14 H new ATOM 0 HD3 LYS A 17 -2.827 -11.630 -2.454 1.00 10.14 H new ATOM 0 HE2 LYS A 17 -3.422 -13.080 -0.420 1.00 3.45 H new ATOM 0 HE3 LYS A 17 -2.078 -12.321 0.410 1.00 3.45 H new ATOM 0 HZ1 LYS A 17 -4.151 -11.192 0.886 1.00 51.55 H new ATOM 0 HZ2 LYS A 17 -3.108 -10.154 0.039 1.00 51.55 H new ATOM 0 HZ3 LYS A 17 -4.410 -10.889 -0.765 1.00 51.55 H new ATOM 243 N CYS A 18 3.281 -14.693 -2.146 1.00 72.34 N ATOM 244 CA CYS A 18 4.612 -14.717 -1.552 1.00 34.34 C ATOM 245 C CYS A 18 5.466 -13.570 -2.083 1.00 13.21 C ATOM 246 O CYS A 18 5.098 -12.904 -3.051 1.00 14.41 O ATOM 247 CB CYS A 18 5.298 -16.054 -1.840 1.00 33.14 C ATOM 248 SG CYS A 18 4.255 -17.511 -1.511 1.00 72.22 S ATOM 0 H CYS A 18 3.140 -15.376 -2.890 1.00 72.34 H new ATOM 0 HA CYS A 18 4.503 -14.597 -0.474 1.00 34.34 H new ATOM 0 HB2 CYS A 18 5.610 -16.072 -2.884 1.00 33.14 H new ATOM 0 HB3 CYS A 18 6.202 -16.124 -1.235 1.00 33.14 H new ATOM 253 N CYS A 19 6.608 -13.345 -1.443 1.00 43.30 N ATOM 254 CA CYS A 19 7.516 -12.279 -1.849 1.00 52.55 C ATOM 255 C CYS A 19 8.887 -12.841 -2.213 1.00 41.52 C ATOM 256 O CYS A 19 9.085 -14.055 -2.236 1.00 43.24 O ATOM 257 CB CYS A 19 7.656 -11.246 -0.730 1.00 5.53 C ATOM 258 SG CYS A 19 7.441 -9.521 -1.277 1.00 72.52 S ATOM 0 H CYS A 19 6.927 -13.887 -0.640 1.00 43.30 H new ATOM 0 HA CYS A 19 7.096 -11.795 -2.731 1.00 52.55 H new ATOM 0 HB2 CYS A 19 6.921 -11.464 0.045 1.00 5.53 H new ATOM 0 HB3 CYS A 19 8.641 -11.351 -0.274 1.00 5.53 H new ATOM 263 N ALA A 20 9.830 -11.948 -2.496 1.00 41.13 N ATOM 264 CA ALA A 20 11.183 -12.354 -2.857 1.00 11.15 C ATOM 265 C ALA A 20 11.168 -13.357 -4.005 1.00 54.21 C ATOM 266 O ALA A 20 12.063 -14.191 -4.125 1.00 23.44 O ATOM 267 CB ALA A 20 11.896 -12.943 -1.649 1.00 4.24 C ATOM 0 H ALA A 20 9.682 -10.939 -2.482 1.00 41.13 H new ATOM 0 HA ALA A 20 11.725 -11.469 -3.190 1.00 11.15 H new ATOM 0 HB1 ALA A 20 12.905 -13.242 -1.932 1.00 4.24 H new ATOM 0 HB2 ALA A 20 11.948 -12.196 -0.857 1.00 4.24 H new ATOM 0 HB3 ALA A 20 11.347 -13.814 -1.291 1.00 4.24 H new ATOM 273 N ASN A 21 10.143 -13.269 -4.848 1.00 23.14 N ATOM 274 CA ASN A 21 10.011 -14.170 -5.986 1.00 61.45 C ATOM 275 C ASN A 21 9.862 -15.616 -5.522 1.00 12.12 C ATOM 276 O ASN A 21 10.273 -16.548 -6.214 1.00 44.11 O ATOM 277 CB ASN A 21 11.225 -14.042 -6.909 1.00 22.14 C ATOM 278 CG ASN A 21 11.697 -12.608 -7.047 1.00 51.53 C ATOM 279 OD1 ASN A 21 11.018 -11.775 -7.648 1.00 42.42 O ATOM 280 ND2 ASN A 21 12.866 -12.313 -6.490 1.00 51.23 N ATOM 0 H ASN A 21 9.393 -12.583 -4.764 1.00 23.14 H new ATOM 0 HA ASN A 21 9.113 -13.889 -6.536 1.00 61.45 H new ATOM 0 HB2 ASN A 21 12.039 -14.654 -6.521 1.00 22.14 H new ATOM 0 HB3 ASN A 21 10.972 -14.435 -7.894 1.00 22.14 H new ATOM 0 HD21 ASN A 21 13.235 -11.364 -6.551 1.00 51.23 H new ATOM 0 HD22 ASN A 21 13.395 -13.035 -6.001 1.00 51.23 H new ATOM 287 N LEU A 22 9.270 -15.795 -4.346 1.00 22.30 N ATOM 288 CA LEU A 22 9.065 -17.128 -3.788 1.00 3.50 C ATOM 289 C LEU A 22 8.030 -17.903 -4.596 1.00 61.13 C ATOM 290 O LEU A 22 7.485 -17.396 -5.577 1.00 4.22 O ATOM 291 CB LEU A 22 8.619 -17.027 -2.328 1.00 72.43 C ATOM 292 CG LEU A 22 9.719 -16.728 -1.309 1.00 34.30 C ATOM 293 CD1 LEU A 22 9.145 -16.003 -0.102 1.00 13.21 C ATOM 294 CD2 LEU A 22 10.413 -18.013 -0.881 1.00 33.10 C ATOM 0 H LEU A 22 8.924 -15.035 -3.761 1.00 22.30 H new ATOM 0 HA LEU A 22 10.012 -17.666 -3.836 1.00 3.50 H new ATOM 0 HB2 LEU A 22 7.861 -16.247 -2.254 1.00 72.43 H new ATOM 0 HB3 LEU A 22 8.139 -17.965 -2.050 1.00 72.43 H new ATOM 0 HG LEU A 22 10.458 -16.079 -1.780 1.00 34.30 H new ATOM 0 HD11 LEU A 22 9.942 -15.798 0.613 1.00 13.21 H new ATOM 0 HD12 LEU A 22 8.695 -15.063 -0.422 1.00 13.21 H new ATOM 0 HD13 LEU A 22 8.386 -16.627 0.370 1.00 13.21 H new ATOM 0 HD21 LEU A 22 11.193 -17.781 -0.156 1.00 33.10 H new ATOM 0 HD22 LEU A 22 9.685 -18.686 -0.428 1.00 33.10 H new ATOM 0 HD23 LEU A 22 10.859 -18.493 -1.752 1.00 33.10 H new ATOM 306 N VAL A 23 7.762 -19.136 -4.177 1.00 14.41 N ATOM 307 CA VAL A 23 6.789 -19.981 -4.860 1.00 1.45 C ATOM 308 C VAL A 23 5.856 -20.659 -3.863 1.00 72.44 C ATOM 309 O VAL A 23 6.272 -21.048 -2.771 1.00 54.33 O ATOM 310 CB VAL A 23 7.483 -21.059 -5.713 1.00 3.32 C ATOM 311 CG1 VAL A 23 8.404 -21.910 -4.852 1.00 43.11 C ATOM 312 CG2 VAL A 23 6.451 -21.924 -6.420 1.00 42.35 C ATOM 0 H VAL A 23 8.205 -19.572 -3.368 1.00 14.41 H new ATOM 0 HA VAL A 23 6.207 -19.331 -5.514 1.00 1.45 H new ATOM 0 HB VAL A 23 8.089 -20.563 -6.471 1.00 3.32 H new ATOM 0 HG11 VAL A 23 8.886 -22.666 -5.472 1.00 43.11 H new ATOM 0 HG12 VAL A 23 9.165 -21.276 -4.396 1.00 43.11 H new ATOM 0 HG13 VAL A 23 7.823 -22.398 -4.070 1.00 43.11 H new ATOM 0 HG21 VAL A 23 6.959 -22.680 -7.018 1.00 42.35 H new ATOM 0 HG22 VAL A 23 5.817 -22.412 -5.680 1.00 42.35 H new ATOM 0 HG23 VAL A 23 5.837 -21.300 -7.069 1.00 42.35 H new ATOM 322 N CYS A 24 4.591 -20.800 -4.247 1.00 24.31 N ATOM 323 CA CYS A 24 3.597 -21.433 -3.388 1.00 42.53 C ATOM 324 C CYS A 24 3.419 -22.903 -3.754 1.00 74.14 C ATOM 325 O CYS A 24 2.678 -23.238 -4.679 1.00 1.10 O ATOM 326 CB CYS A 24 2.258 -20.702 -3.500 1.00 13.43 C ATOM 327 SG CYS A 24 1.139 -20.980 -2.089 1.00 61.22 S ATOM 0 H CYS A 24 4.230 -20.484 -5.147 1.00 24.31 H new ATOM 0 HA CYS A 24 3.951 -21.374 -2.359 1.00 42.53 H new ATOM 0 HB2 CYS A 24 2.447 -19.633 -3.595 1.00 13.43 H new ATOM 0 HB3 CYS A 24 1.758 -21.020 -4.415 1.00 13.43 H new ATOM 332 N SER A 25 4.102 -23.777 -3.022 1.00 42.31 N ATOM 333 CA SER A 25 4.022 -25.211 -3.271 1.00 63.34 C ATOM 334 C SER A 25 2.591 -25.713 -3.104 1.00 3.14 C ATOM 335 O SER A 25 1.996 -25.579 -2.034 1.00 42.24 O ATOM 336 CB SER A 25 4.955 -25.968 -2.323 1.00 55.22 C ATOM 337 OG SER A 25 4.674 -27.357 -2.333 1.00 1.21 O ATOM 0 H SER A 25 4.717 -23.517 -2.251 1.00 42.31 H new ATOM 0 HA SER A 25 4.334 -25.394 -4.299 1.00 63.34 H new ATOM 0 HB2 SER A 25 5.991 -25.801 -2.617 1.00 55.22 H new ATOM 0 HB3 SER A 25 4.844 -25.579 -1.311 1.00 55.22 H new ATOM 0 HG SER A 25 5.379 -27.837 -1.850 1.00 1.21 H new ATOM 343 N SER A 26 2.045 -26.291 -4.168 1.00 60.53 N ATOM 344 CA SER A 26 0.682 -26.810 -4.142 1.00 25.44 C ATOM 345 C SER A 26 0.583 -28.028 -3.228 1.00 72.31 C ATOM 346 O SER A 26 -0.512 -28.488 -2.904 1.00 32.14 O ATOM 347 CB SER A 26 0.227 -27.180 -5.555 1.00 1.14 C ATOM 348 OG SER A 26 -0.984 -27.914 -5.524 1.00 74.33 O ATOM 0 H SER A 26 2.525 -26.412 -5.060 1.00 60.53 H new ATOM 0 HA SER A 26 0.029 -26.029 -3.751 1.00 25.44 H new ATOM 0 HB2 SER A 26 0.092 -26.274 -6.146 1.00 1.14 H new ATOM 0 HB3 SER A 26 1.001 -27.769 -6.047 1.00 1.14 H new ATOM 0 HG SER A 26 -1.198 -28.152 -4.598 1.00 74.33 H new ATOM 354 N LYS A 27 1.735 -28.547 -2.816 1.00 52.23 N ATOM 355 CA LYS A 27 1.780 -29.711 -1.939 1.00 43.31 C ATOM 356 C LYS A 27 1.854 -29.287 -0.476 1.00 2.52 C ATOM 357 O LYS A 27 0.931 -29.536 0.300 1.00 1.54 O ATOM 358 CB LYS A 27 2.983 -30.591 -2.287 1.00 50.44 C ATOM 359 CG LYS A 27 2.785 -31.421 -3.543 1.00 64.55 C ATOM 360 CD LYS A 27 3.282 -32.845 -3.354 1.00 40.03 C ATOM 361 CE LYS A 27 4.777 -32.953 -3.615 1.00 74.11 C ATOM 362 NZ LYS A 27 5.118 -32.630 -5.028 1.00 72.43 N ATOM 0 H LYS A 27 2.650 -28.179 -3.076 1.00 52.23 H new ATOM 0 HA LYS A 27 0.864 -30.283 -2.088 1.00 43.31 H new ATOM 0 HB2 LYS A 27 3.861 -29.958 -2.414 1.00 50.44 H new ATOM 0 HB3 LYS A 27 3.189 -31.258 -1.450 1.00 50.44 H new ATOM 0 HG2 LYS A 27 1.728 -31.436 -3.808 1.00 64.55 H new ATOM 0 HG3 LYS A 27 3.315 -30.957 -4.374 1.00 64.55 H new ATOM 0 HD2 LYS A 27 3.064 -33.176 -2.339 1.00 40.03 H new ATOM 0 HD3 LYS A 27 2.745 -33.512 -4.029 1.00 40.03 H new ATOM 0 HE2 LYS A 27 5.312 -32.276 -2.949 1.00 74.11 H new ATOM 0 HE3 LYS A 27 5.114 -33.963 -3.382 1.00 74.11 H new ATOM 0 HZ1 LYS A 27 6.018 -33.085 -5.281 1.00 72.43 H new ATOM 0 HZ2 LYS A 27 4.366 -32.979 -5.655 1.00 72.43 H new ATOM 0 HZ3 LYS A 27 5.208 -31.600 -5.136 1.00 72.43 H new ATOM 376 N HIS A 28 2.957 -28.644 -0.106 1.00 1.54 N ATOM 377 CA HIS A 28 3.150 -28.183 1.265 1.00 52.21 C ATOM 378 C HIS A 28 2.267 -26.974 1.561 1.00 61.11 C ATOM 379 O HIS A 28 2.025 -26.638 2.720 1.00 0.42 O ATOM 380 CB HIS A 28 4.618 -27.828 1.504 1.00 14.13 C ATOM 381 CG HIS A 28 5.363 -28.861 2.291 1.00 21.41 C ATOM 382 ND1 HIS A 28 4.838 -29.484 3.403 1.00 35.43 N ATOM 383 CD2 HIS A 28 6.601 -29.382 2.120 1.00 11.20 C ATOM 384 CE1 HIS A 28 5.720 -30.342 3.883 1.00 3.03 C ATOM 385 NE2 HIS A 28 6.799 -30.299 3.122 1.00 20.33 N ATOM 0 H HIS A 28 3.730 -28.430 -0.736 1.00 1.54 H new ATOM 0 HA HIS A 28 2.865 -28.992 1.938 1.00 52.21 H new ATOM 0 HB2 HIS A 28 5.111 -27.690 0.542 1.00 14.13 H new ATOM 0 HB3 HIS A 28 4.672 -26.874 2.029 1.00 14.13 H new ATOM 0 HD2 HIS A 28 7.302 -29.124 1.340 1.00 11.20 H new ATOM 0 HE1 HIS A 28 5.583 -30.971 4.750 1.00 3.03 H new ATOM 0 HE2 HIS A 28 7.642 -30.857 3.257 1.00 20.33 H new ATOM 393 N LYS A 29 1.789 -26.324 0.505 1.00 1.03 N ATOM 394 CA LYS A 29 0.933 -25.153 0.651 1.00 52.24 C ATOM 395 C LYS A 29 1.633 -24.063 1.456 1.00 22.32 C ATOM 396 O LYS A 29 1.150 -23.650 2.510 1.00 55.21 O ATOM 397 CB LYS A 29 -0.383 -25.539 1.331 1.00 42.33 C ATOM 398 CG LYS A 29 -1.040 -26.770 0.730 1.00 4.44 C ATOM 399 CD LYS A 29 -2.485 -26.905 1.179 1.00 71.12 C ATOM 400 CE LYS A 29 -3.269 -27.829 0.260 1.00 74.20 C ATOM 401 NZ LYS A 29 -3.138 -29.256 0.665 1.00 35.22 N ATOM 0 H LYS A 29 1.980 -26.589 -0.461 1.00 1.03 H new ATOM 0 HA LYS A 29 0.720 -24.764 -0.345 1.00 52.24 H new ATOM 0 HB2 LYS A 29 -0.196 -25.717 2.390 1.00 42.33 H new ATOM 0 HB3 LYS A 29 -1.075 -24.700 1.266 1.00 42.33 H new ATOM 0 HG2 LYS A 29 -1.000 -26.711 -0.358 1.00 4.44 H new ATOM 0 HG3 LYS A 29 -0.483 -27.660 1.022 1.00 4.44 H new ATOM 0 HD2 LYS A 29 -2.516 -27.291 2.198 1.00 71.12 H new ATOM 0 HD3 LYS A 29 -2.955 -25.922 1.196 1.00 71.12 H new ATOM 0 HE2 LYS A 29 -4.321 -27.544 0.270 1.00 74.20 H new ATOM 0 HE3 LYS A 29 -2.916 -27.708 -0.764 1.00 74.20 H new ATOM 0 HZ1 LYS A 29 -3.687 -29.853 0.014 1.00 35.22 H new ATOM 0 HZ2 LYS A 29 -2.137 -29.536 0.631 1.00 35.22 H new ATOM 0 HZ3 LYS A 29 -3.499 -29.377 1.633 1.00 35.22 H new ATOM 415 N TRP A 30 2.772 -23.602 0.953 1.00 24.20 N ATOM 416 CA TRP A 30 3.538 -22.559 1.626 1.00 22.10 C ATOM 417 C TRP A 30 4.496 -21.875 0.656 1.00 31.55 C ATOM 418 O TRP A 30 4.698 -22.342 -0.465 1.00 21.41 O ATOM 419 CB TRP A 30 4.318 -23.149 2.802 1.00 2.32 C ATOM 420 CG TRP A 30 5.352 -24.151 2.387 1.00 72.45 C ATOM 421 CD1 TRP A 30 5.547 -24.655 1.132 1.00 31.43 C ATOM 422 CD2 TRP A 30 6.330 -24.773 3.227 1.00 11.44 C ATOM 423 NE1 TRP A 30 6.588 -25.553 1.143 1.00 55.41 N ATOM 424 CE2 TRP A 30 7.085 -25.642 2.416 1.00 43.31 C ATOM 425 CE3 TRP A 30 6.643 -24.678 4.586 1.00 14.11 C ATOM 426 CZ2 TRP A 30 8.131 -26.410 2.921 1.00 41.14 C ATOM 427 CZ3 TRP A 30 7.681 -25.441 5.085 1.00 34.35 C ATOM 428 CH2 TRP A 30 8.415 -26.298 4.254 1.00 3.54 C ATOM 0 H TRP A 30 3.186 -23.934 0.082 1.00 24.20 H new ATOM 0 HA TRP A 30 2.837 -21.813 2.002 1.00 22.10 H new ATOM 0 HB2 TRP A 30 4.805 -22.341 3.348 1.00 2.32 H new ATOM 0 HB3 TRP A 30 3.619 -23.623 3.491 1.00 2.32 H new ATOM 0 HD1 TRP A 30 4.969 -24.387 0.260 1.00 31.43 H new ATOM 0 HE1 TRP A 30 6.934 -26.069 0.334 1.00 55.41 H new ATOM 0 HE3 TRP A 30 6.083 -24.020 5.234 1.00 14.11 H new ATOM 0 HZ2 TRP A 30 8.698 -27.071 2.282 1.00 41.14 H new ATOM 0 HZ3 TRP A 30 7.931 -25.376 6.134 1.00 34.35 H new ATOM 0 HH2 TRP A 30 9.221 -26.881 4.675 1.00 3.54 H new ATOM 439 N CYS A 31 5.084 -20.767 1.095 1.00 71.42 N ATOM 440 CA CYS A 31 6.021 -20.019 0.266 1.00 53.14 C ATOM 441 C CYS A 31 7.428 -20.598 0.377 1.00 3.43 C ATOM 442 O CYS A 31 8.220 -20.176 1.221 1.00 62.05 O ATOM 443 CB CYS A 31 6.030 -18.544 0.674 1.00 72.44 C ATOM 444 SG CYS A 31 4.412 -17.721 0.521 1.00 42.42 S ATOM 0 H CYS A 31 4.928 -20.367 2.020 1.00 71.42 H new ATOM 0 HA CYS A 31 5.695 -20.100 -0.771 1.00 53.14 H new ATOM 0 HB2 CYS A 31 6.369 -18.466 1.707 1.00 72.44 H new ATOM 0 HB3 CYS A 31 6.756 -18.012 0.059 1.00 72.44 H new ATOM 449 N LYS A 32 7.733 -21.566 -0.480 1.00 24.14 N ATOM 450 CA LYS A 32 9.045 -22.203 -0.480 1.00 41.10 C ATOM 451 C LYS A 32 9.903 -21.680 -1.628 1.00 22.52 C ATOM 452 O LYS A 32 9.471 -20.825 -2.399 1.00 42.11 O ATOM 453 CB LYS A 32 8.897 -23.722 -0.590 1.00 62.12 C ATOM 454 CG LYS A 32 8.187 -24.174 -1.854 1.00 55.13 C ATOM 455 CD LYS A 32 9.157 -24.785 -2.852 1.00 12.35 C ATOM 456 CE LYS A 32 9.707 -26.112 -2.353 1.00 0.05 C ATOM 457 NZ LYS A 32 8.622 -27.096 -2.084 1.00 23.31 N ATOM 0 H LYS A 32 7.089 -21.927 -1.184 1.00 24.14 H new ATOM 0 HA LYS A 32 9.540 -21.960 0.460 1.00 41.10 H new ATOM 0 HB2 LYS A 32 9.886 -24.178 -0.556 1.00 62.12 H new ATOM 0 HB3 LYS A 32 8.347 -24.089 0.277 1.00 62.12 H new ATOM 0 HG2 LYS A 32 7.418 -24.904 -1.599 1.00 55.13 H new ATOM 0 HG3 LYS A 32 7.681 -23.324 -2.311 1.00 55.13 H new ATOM 0 HD2 LYS A 32 8.652 -24.935 -3.807 1.00 12.35 H new ATOM 0 HD3 LYS A 32 9.980 -24.093 -3.032 1.00 12.35 H new ATOM 0 HE2 LYS A 32 10.394 -26.522 -3.094 1.00 0.05 H new ATOM 0 HE3 LYS A 32 10.282 -25.947 -1.442 1.00 0.05 H new ATOM 0 HZ1 LYS A 32 9.024 -28.054 -2.045 1.00 23.31 H new ATOM 0 HZ2 LYS A 32 8.169 -26.873 -1.175 1.00 23.31 H new ATOM 0 HZ3 LYS A 32 7.914 -27.049 -2.844 1.00 23.31 H new ATOM 471 N GLY A 33 11.121 -22.203 -1.735 1.00 43.55 N ATOM 472 CA GLY A 33 12.020 -21.777 -2.793 1.00 32.42 C ATOM 473 C GLY A 33 11.920 -22.654 -4.026 1.00 1.33 C ATOM 474 O GLY A 33 12.114 -23.867 -3.952 1.00 23.22 O ATOM 0 H GLY A 33 11.501 -22.913 -1.109 1.00 43.55 H new ATOM 0 HA2 GLY A 33 11.794 -20.746 -3.065 1.00 32.42 H new ATOM 0 HA3 GLY A 33 13.045 -21.791 -2.423 1.00 32.42 H new ATOM 478 N LYS A 34 11.615 -22.039 -5.163 1.00 73.03 N ATOM 479 CA LYS A 34 11.489 -22.770 -6.419 1.00 35.14 C ATOM 480 C LYS A 34 12.820 -23.396 -6.820 1.00 45.20 C ATOM 481 O LYS A 34 13.718 -22.709 -7.310 1.00 21.11 O ATOM 482 CB LYS A 34 10.996 -21.838 -7.528 1.00 73.20 C ATOM 483 CG LYS A 34 10.289 -22.562 -8.661 1.00 11.00 C ATOM 484 CD LYS A 34 10.442 -21.820 -9.978 1.00 63.12 C ATOM 485 CE LYS A 34 9.406 -20.715 -10.120 1.00 24.44 C ATOM 486 NZ LYS A 34 9.644 -19.884 -11.332 1.00 61.11 N ATOM 0 H LYS A 34 11.450 -21.035 -5.241 1.00 73.03 H new ATOM 0 HA LYS A 34 10.761 -23.569 -6.274 1.00 35.14 H new ATOM 0 HB2 LYS A 34 10.316 -21.103 -7.098 1.00 73.20 H new ATOM 0 HB3 LYS A 34 11.845 -21.288 -7.933 1.00 73.20 H new ATOM 0 HG2 LYS A 34 10.695 -23.569 -8.760 1.00 11.00 H new ATOM 0 HG3 LYS A 34 9.231 -22.667 -8.422 1.00 11.00 H new ATOM 0 HD2 LYS A 34 11.443 -21.392 -10.042 1.00 63.12 H new ATOM 0 HD3 LYS A 34 10.342 -22.522 -10.806 1.00 63.12 H new ATOM 0 HE2 LYS A 34 8.410 -21.155 -10.171 1.00 24.44 H new ATOM 0 HE3 LYS A 34 9.428 -20.080 -9.234 1.00 24.44 H new ATOM 0 HZ1 LYS A 34 8.917 -19.143 -11.393 1.00 61.11 H new ATOM 0 HZ2 LYS A 34 10.584 -19.443 -11.272 1.00 61.11 H new ATOM 0 HZ3 LYS A 34 9.597 -20.485 -12.180 1.00 61.11 H new ATOM 500 N LEU A 35 12.942 -24.702 -6.611 1.00 60.00 N ATOM 501 CA LEU A 35 14.164 -25.421 -6.953 1.00 24.02 C ATOM 502 C LEU A 35 14.566 -25.155 -8.400 1.00 4.41 C ATOM 503 O LEU A 35 15.593 -24.529 -8.665 1.00 31.14 O ATOM 504 CB LEU A 35 13.975 -26.923 -6.732 1.00 52.24 C ATOM 505 CG LEU A 35 13.011 -27.625 -7.690 1.00 25.31 C ATOM 506 CD1 LEU A 35 13.415 -29.079 -7.882 1.00 43.22 C ATOM 507 CD2 LEU A 35 11.583 -27.531 -7.174 1.00 0.50 C ATOM 0 H LEU A 35 12.209 -25.285 -6.206 1.00 60.00 H new ATOM 0 HA LEU A 35 14.961 -25.062 -6.302 1.00 24.02 H new ATOM 0 HB2 LEU A 35 14.949 -27.407 -6.809 1.00 52.24 H new ATOM 0 HB3 LEU A 35 13.621 -27.079 -5.713 1.00 52.24 H new ATOM 0 HG LEU A 35 13.060 -27.124 -8.657 1.00 25.31 H new ATOM 0 HD11 LEU A 35 12.718 -29.563 -8.566 1.00 43.22 H new ATOM 0 HD12 LEU A 35 14.422 -29.125 -8.297 1.00 43.22 H new ATOM 0 HD13 LEU A 35 13.395 -29.592 -6.921 1.00 43.22 H new ATOM 0 HD21 LEU A 35 10.911 -28.036 -7.868 1.00 0.50 H new ATOM 0 HD22 LEU A 35 11.518 -28.007 -6.195 1.00 0.50 H new ATOM 0 HD23 LEU A 35 11.295 -26.483 -7.088 1.00 0.50 H new