USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 276 hydrogens (11 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 NoAdj-H: A 18 ACAHN62 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD NoAdj-H: A 18 ACAHN61 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0719) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.504 K(o=-0.5,f=-5.4!) USER MOD Single : A 22 GLN : amide:sc= -0.499 K(o=-0.5,f=-4.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 72:sc= 1.14 USER MOD Single : A 35 ASN : amide:sc= -0.0357 X(o=-0.036,f=-0.0065) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.016 2.200 -5.148 1.00 24.10 N ATOM 2 CA GLY A 1 -25.905 0.827 -4.685 1.00 52.32 C ATOM 3 C GLY A 1 -25.082 0.749 -3.398 1.00 54.15 C ATOM 4 O GLY A 1 -23.873 0.978 -3.414 1.00 41.53 O ATOM 0 H1 GLY A 1 -26.579 2.227 -6.022 1.00 24.10 H new ATOM 0 H2 GLY A 1 -26.482 2.776 -4.418 1.00 24.10 H new ATOM 0 H3 GLY A 1 -25.067 2.581 -5.335 1.00 24.10 H new ATOM 0 HA2 GLY A 1 -26.900 0.416 -4.511 1.00 52.32 H new ATOM 0 HA3 GLY A 1 -25.438 0.215 -5.457 1.00 52.32 H new ATOM 8 N ILE A 2 -25.768 0.423 -2.313 1.00 25.12 N ATOM 9 CA ILE A 2 -25.117 0.310 -1.019 1.00 41.43 C ATOM 10 C ILE A 2 -23.846 -0.529 -1.165 1.00 55.40 C ATOM 11 O ILE A 2 -22.796 -0.169 -0.634 1.00 55.12 O ATOM 12 CB ILE A 2 -26.093 -0.229 0.028 1.00 70.22 C ATOM 13 CG1 ILE A 2 -27.026 0.876 0.529 1.00 33.42 C ATOM 14 CG2 ILE A 2 -25.345 -0.911 1.175 1.00 51.53 C ATOM 15 CD1 ILE A 2 -28.246 0.284 1.238 1.00 35.22 C ATOM 0 H ILE A 2 -26.770 0.233 -2.303 1.00 25.12 H new ATOM 0 HA ILE A 2 -24.812 1.293 -0.659 1.00 41.43 H new ATOM 0 HB ILE A 2 -26.717 -0.987 -0.445 1.00 70.22 H new ATOM 0 HG12 ILE A 2 -26.486 1.531 1.213 1.00 33.42 H new ATOM 0 HG13 ILE A 2 -27.351 1.490 -0.310 1.00 33.42 H new ATOM 0 HG21 ILE A 2 -26.062 -1.285 1.906 1.00 51.53 H new ATOM 0 HG22 ILE A 2 -24.759 -1.742 0.784 1.00 51.53 H new ATOM 0 HG23 ILE A 2 -24.680 -0.192 1.654 1.00 51.53 H new ATOM 0 HD11 ILE A 2 -28.893 1.090 1.584 1.00 35.22 H new ATOM 0 HD12 ILE A 2 -28.797 -0.351 0.544 1.00 35.22 H new ATOM 0 HD13 ILE A 2 -27.918 -0.310 2.091 1.00 35.22 H new ATOM 27 N GLY A 3 -23.982 -1.631 -1.886 1.00 13.14 N ATOM 28 CA GLY A 3 -22.857 -2.525 -2.109 1.00 24.14 C ATOM 29 C GLY A 3 -21.732 -1.812 -2.862 1.00 64.13 C ATOM 30 O GLY A 3 -20.555 -2.060 -2.604 1.00 22.25 O ATOM 0 H GLY A 3 -24.854 -1.926 -2.324 1.00 13.14 H new ATOM 0 HA2 GLY A 3 -22.484 -2.892 -1.153 1.00 24.14 H new ATOM 0 HA3 GLY A 3 -23.186 -3.395 -2.678 1.00 24.14 H new ATOM 34 N ALA A 4 -22.133 -0.942 -3.777 1.00 25.54 N ATOM 35 CA ALA A 4 -21.174 -0.192 -4.569 1.00 73.45 C ATOM 36 C ALA A 4 -20.397 0.759 -3.654 1.00 35.34 C ATOM 37 O ALA A 4 -19.244 1.085 -3.929 1.00 75.25 O ATOM 38 CB ALA A 4 -21.903 0.546 -5.692 1.00 33.41 C ATOM 0 H ALA A 4 -23.110 -0.740 -3.988 1.00 25.54 H new ATOM 0 HA ALA A 4 -20.454 -0.864 -5.036 1.00 73.45 H new ATOM 0 HB1 ALA A 4 -21.182 1.108 -6.286 1.00 33.41 H new ATOM 0 HB2 ALA A 4 -22.414 -0.175 -6.330 1.00 33.41 H new ATOM 0 HB3 ALA A 4 -22.633 1.232 -5.263 1.00 33.41 H new ATOM 44 N LEU A 5 -21.062 1.177 -2.588 1.00 51.33 N ATOM 45 CA LEU A 5 -20.449 2.083 -1.632 1.00 1.54 C ATOM 46 C LEU A 5 -19.318 1.358 -0.901 1.00 45.30 C ATOM 47 O LEU A 5 -18.246 1.925 -0.691 1.00 70.33 O ATOM 48 CB LEU A 5 -21.507 2.673 -0.698 1.00 5.21 C ATOM 49 CG LEU A 5 -21.477 4.193 -0.524 1.00 51.34 C ATOM 50 CD1 LEU A 5 -22.180 4.893 -1.687 1.00 21.33 C ATOM 51 CD2 LEU A 5 -22.062 4.601 0.829 1.00 44.12 C ATOM 0 H LEU A 5 -22.019 0.905 -2.365 1.00 51.33 H new ATOM 0 HA LEU A 5 -20.002 2.934 -2.146 1.00 1.54 H new ATOM 0 HB2 LEU A 5 -22.491 2.389 -1.071 1.00 5.21 H new ATOM 0 HB3 LEU A 5 -21.394 2.213 0.284 1.00 5.21 H new ATOM 0 HG LEU A 5 -20.436 4.517 -0.536 1.00 51.34 H new ATOM 0 HD11 LEU A 5 -22.144 5.972 -1.538 1.00 21.33 H new ATOM 0 HD12 LEU A 5 -21.679 4.639 -2.621 1.00 21.33 H new ATOM 0 HD13 LEU A 5 -23.219 4.568 -1.733 1.00 21.33 H new ATOM 0 HD21 LEU A 5 -22.029 5.686 0.927 1.00 44.12 H new ATOM 0 HD22 LEU A 5 -23.096 4.262 0.896 1.00 44.12 H new ATOM 0 HD23 LEU A 5 -21.479 4.146 1.630 1.00 44.12 H new ATOM 63 N PHE A 6 -19.596 0.117 -0.531 1.00 52.00 N ATOM 64 CA PHE A 6 -18.615 -0.691 0.173 1.00 33.33 C ATOM 65 C PHE A 6 -17.493 -1.136 -0.769 1.00 64.32 C ATOM 66 O PHE A 6 -16.337 -1.232 -0.361 1.00 64.34 O ATOM 67 CB PHE A 6 -19.347 -1.930 0.695 1.00 44.50 C ATOM 68 CG PHE A 6 -18.418 -3.043 1.182 1.00 32.54 C ATOM 69 CD1 PHE A 6 -18.186 -3.203 2.512 1.00 62.01 C ATOM 70 CD2 PHE A 6 -17.824 -3.874 0.283 1.00 3.23 C ATOM 71 CE1 PHE A 6 -17.325 -4.237 2.963 1.00 75.13 C ATOM 72 CE2 PHE A 6 -16.962 -4.908 0.734 1.00 14.11 C ATOM 73 CZ PHE A 6 -16.730 -5.067 2.064 1.00 71.44 C ATOM 0 H PHE A 6 -20.486 -0.349 -0.705 1.00 52.00 H new ATOM 0 HA PHE A 6 -18.167 -0.112 0.981 1.00 33.33 H new ATOM 0 HB2 PHE A 6 -20.003 -1.634 1.514 1.00 44.50 H new ATOM 0 HB3 PHE A 6 -19.984 -2.323 -0.097 1.00 44.50 H new ATOM 0 HD1 PHE A 6 -18.657 -2.543 3.225 1.00 62.01 H new ATOM 0 HD2 PHE A 6 -18.008 -3.747 -0.774 1.00 3.23 H new ATOM 0 HE1 PHE A 6 -17.142 -4.365 4.020 1.00 75.13 H new ATOM 0 HE2 PHE A 6 -16.491 -5.568 0.021 1.00 14.11 H new ATOM 0 HZ PHE A 6 -16.073 -5.853 2.407 1.00 71.44 H new ATOM 83 N LEU A 7 -17.875 -1.397 -2.010 1.00 31.42 N ATOM 84 CA LEU A 7 -16.917 -1.830 -3.013 1.00 72.03 C ATOM 85 C LEU A 7 -15.894 -0.717 -3.247 1.00 31.00 C ATOM 86 O LEU A 7 -14.688 -0.961 -3.222 1.00 62.43 O ATOM 87 CB LEU A 7 -17.638 -2.280 -4.285 1.00 61.02 C ATOM 88 CG LEU A 7 -17.719 -3.791 -4.510 1.00 64.43 C ATOM 89 CD1 LEU A 7 -16.330 -4.387 -4.743 1.00 34.32 C ATOM 90 CD2 LEU A 7 -18.452 -4.479 -3.356 1.00 72.14 C ATOM 0 H LEU A 7 -18.835 -1.317 -2.344 1.00 31.42 H new ATOM 0 HA LEU A 7 -16.366 -2.703 -2.662 1.00 72.03 H new ATOM 0 HB2 LEU A 7 -18.652 -1.881 -4.265 1.00 61.02 H new ATOM 0 HB3 LEU A 7 -17.136 -1.831 -5.142 1.00 61.02 H new ATOM 0 HG LEU A 7 -18.301 -3.970 -5.414 1.00 64.43 H new ATOM 0 HD11 LEU A 7 -16.417 -5.462 -4.900 1.00 34.32 H new ATOM 0 HD12 LEU A 7 -15.880 -3.927 -5.623 1.00 34.32 H new ATOM 0 HD13 LEU A 7 -15.702 -4.197 -3.873 1.00 34.32 H new ATOM 0 HD21 LEU A 7 -18.496 -5.552 -3.541 1.00 72.14 H new ATOM 0 HD22 LEU A 7 -17.919 -4.293 -2.424 1.00 72.14 H new ATOM 0 HD23 LEU A 7 -19.464 -4.083 -3.280 1.00 72.14 H new ATOM 102 N GLY A 8 -16.411 0.481 -3.470 1.00 1.05 N ATOM 103 CA GLY A 8 -15.558 1.633 -3.710 1.00 72.23 C ATOM 104 C GLY A 8 -14.737 1.974 -2.465 1.00 51.44 C ATOM 105 O GLY A 8 -13.816 2.788 -2.528 1.00 20.20 O ATOM 0 H GLY A 8 -17.411 0.680 -3.490 1.00 1.05 H new ATOM 0 HA2 GLY A 8 -14.890 1.428 -4.546 1.00 72.23 H new ATOM 0 HA3 GLY A 8 -16.169 2.490 -3.993 1.00 72.23 H new ATOM 109 N PHE A 9 -15.099 1.336 -1.362 1.00 23.23 N ATOM 110 CA PHE A 9 -14.409 1.561 -0.104 1.00 14.51 C ATOM 111 C PHE A 9 -13.081 0.801 -0.064 1.00 61.24 C ATOM 112 O PHE A 9 -12.128 1.243 0.574 1.00 50.33 O ATOM 113 CB PHE A 9 -15.318 1.036 1.007 1.00 24.13 C ATOM 114 CG PHE A 9 -15.439 1.975 2.210 1.00 33.11 C ATOM 115 CD1 PHE A 9 -14.654 1.783 3.303 1.00 42.31 C ATOM 116 CD2 PHE A 9 -16.331 3.001 2.184 1.00 51.12 C ATOM 117 CE1 PHE A 9 -14.766 2.655 4.419 1.00 62.12 C ATOM 118 CE2 PHE A 9 -16.443 3.873 3.299 1.00 70.33 C ATOM 119 CZ PHE A 9 -15.658 3.681 4.393 1.00 45.14 C ATOM 0 H PHE A 9 -15.863 0.662 -1.314 1.00 23.23 H new ATOM 0 HA PHE A 9 -14.193 2.623 0.017 1.00 14.51 H new ATOM 0 HB2 PHE A 9 -16.312 0.859 0.596 1.00 24.13 H new ATOM 0 HB3 PHE A 9 -14.938 0.073 1.348 1.00 24.13 H new ATOM 0 HD1 PHE A 9 -13.946 0.968 3.323 1.00 42.31 H new ATOM 0 HD2 PHE A 9 -16.954 3.153 1.315 1.00 51.12 H new ATOM 0 HE1 PHE A 9 -14.143 2.503 5.288 1.00 62.12 H new ATOM 0 HE2 PHE A 9 -17.151 4.688 3.278 1.00 70.33 H new ATOM 0 HZ PHE A 9 -15.743 4.344 5.241 1.00 45.14 H new ATOM 129 N LEU A 10 -13.063 -0.331 -0.752 1.00 1.24 N ATOM 130 CA LEU A 10 -11.870 -1.158 -0.802 1.00 0.53 C ATOM 131 C LEU A 10 -10.709 -0.336 -1.368 1.00 61.21 C ATOM 132 O LEU A 10 -9.546 -0.633 -1.102 1.00 53.45 O ATOM 133 CB LEU A 10 -12.144 -2.448 -1.576 1.00 13.23 C ATOM 134 CG LEU A 10 -13.247 -3.346 -1.015 1.00 45.02 C ATOM 135 CD1 LEU A 10 -13.628 -4.439 -2.014 1.00 31.44 C ATOM 136 CD2 LEU A 10 -12.844 -3.926 0.343 1.00 22.50 C ATOM 0 H LEU A 10 -13.856 -0.695 -1.280 1.00 1.24 H new ATOM 0 HA LEU A 10 -11.581 -1.471 0.201 1.00 0.53 H new ATOM 0 HB2 LEU A 10 -12.404 -2.185 -2.601 1.00 13.23 H new ATOM 0 HB3 LEU A 10 -11.220 -3.025 -1.620 1.00 13.23 H new ATOM 0 HG LEU A 10 -14.135 -2.735 -0.854 1.00 45.02 H new ATOM 0 HD11 LEU A 10 -14.414 -5.063 -1.589 1.00 31.44 H new ATOM 0 HD12 LEU A 10 -13.987 -3.981 -2.936 1.00 31.44 H new ATOM 0 HD13 LEU A 10 -12.755 -5.054 -2.231 1.00 31.44 H new ATOM 0 HD21 LEU A 10 -13.646 -4.561 0.720 1.00 22.50 H new ATOM 0 HD22 LEU A 10 -11.935 -4.517 0.231 1.00 22.50 H new ATOM 0 HD23 LEU A 10 -12.663 -3.113 1.047 1.00 22.50 H new ATOM 148 N GLY A 11 -11.066 0.681 -2.139 1.00 2.40 N ATOM 149 CA GLY A 11 -10.070 1.548 -2.744 1.00 50.34 C ATOM 150 C GLY A 11 -9.087 2.071 -1.693 1.00 33.34 C ATOM 151 O GLY A 11 -7.889 2.164 -1.952 1.00 54.14 O ATOM 0 H GLY A 11 -12.032 0.924 -2.358 1.00 2.40 H new ATOM 0 HA2 GLY A 11 -9.527 1.001 -3.515 1.00 50.34 H new ATOM 0 HA3 GLY A 11 -10.563 2.387 -3.235 1.00 50.34 H new ATOM 155 N ALA A 12 -9.633 2.399 -0.532 1.00 3.44 N ATOM 156 CA ALA A 12 -8.820 2.911 0.558 1.00 43.02 C ATOM 157 C ALA A 12 -8.082 1.750 1.227 1.00 53.42 C ATOM 158 O ALA A 12 -7.036 1.947 1.842 1.00 55.25 O ATOM 159 CB ALA A 12 -9.707 3.679 1.540 1.00 53.42 C ATOM 0 H ALA A 12 -10.628 2.320 -0.322 1.00 3.44 H new ATOM 0 HA ALA A 12 -8.070 3.607 0.182 1.00 43.02 H new ATOM 0 HB1 ALA A 12 -9.097 4.063 2.358 1.00 53.42 H new ATOM 0 HB2 ALA A 12 -10.186 4.511 1.023 1.00 53.42 H new ATOM 0 HB3 ALA A 12 -10.470 3.011 1.939 1.00 53.42 H new ATOM 165 N ALA A 13 -8.655 0.565 1.082 1.00 60.54 N ATOM 166 CA ALA A 13 -8.063 -0.629 1.664 1.00 21.24 C ATOM 167 C ALA A 13 -6.945 -1.136 0.751 1.00 62.13 C ATOM 168 O ALA A 13 -6.193 -2.034 1.126 1.00 1.20 O ATOM 169 CB ALA A 13 -9.153 -1.680 1.891 1.00 1.01 C ATOM 0 H ALA A 13 -9.523 0.405 0.570 1.00 60.54 H new ATOM 0 HA ALA A 13 -7.619 -0.404 2.634 1.00 21.24 H new ATOM 0 HB1 ALA A 13 -8.710 -2.575 2.327 1.00 1.01 H new ATOM 0 HB2 ALA A 13 -9.907 -1.281 2.569 1.00 1.01 H new ATOM 0 HB3 ALA A 13 -9.619 -1.933 0.938 1.00 1.01 H new ATOM 175 N GLY A 14 -6.871 -0.539 -0.429 1.00 3.42 N ATOM 176 CA GLY A 14 -5.857 -0.918 -1.398 1.00 24.52 C ATOM 177 C GLY A 14 -4.562 -0.138 -1.169 1.00 52.33 C ATOM 178 O GLY A 14 -3.648 -0.191 -1.991 1.00 50.50 O ATOM 0 H GLY A 14 -7.497 0.205 -0.736 1.00 3.42 H new ATOM 0 HA2 GLY A 14 -5.660 -1.987 -1.324 1.00 24.52 H new ATOM 0 HA3 GLY A 14 -6.225 -0.731 -2.407 1.00 24.52 H new ATOM 182 N SER A 15 -4.523 0.569 -0.049 1.00 41.34 N ATOM 183 CA SER A 15 -3.354 1.359 0.297 1.00 43.25 C ATOM 184 C SER A 15 -2.324 0.484 1.013 1.00 64.01 C ATOM 185 O SER A 15 -1.208 0.926 1.284 1.00 34.42 O ATOM 186 CB SER A 15 -3.737 2.554 1.174 1.00 63.23 C ATOM 187 OG SER A 15 -3.980 3.726 0.402 1.00 43.20 O ATOM 0 H SER A 15 -5.283 0.611 0.631 1.00 41.34 H new ATOM 0 HA SER A 15 -2.916 1.744 -0.624 1.00 43.25 H new ATOM 0 HB2 SER A 15 -4.628 2.309 1.752 1.00 63.23 H new ATOM 0 HB3 SER A 15 -2.938 2.750 1.889 1.00 63.23 H new ATOM 0 HG SER A 15 -4.223 4.465 0.997 1.00 43.20 H new ATOM 193 N LYS A 16 -2.734 -0.743 1.301 1.00 4.23 N ATOM 194 CA LYS A 16 -1.861 -1.684 1.980 1.00 44.04 C ATOM 195 C LYS A 16 -0.777 -2.158 1.012 1.00 14.22 C ATOM 196 O LYS A 16 0.412 -2.087 1.322 1.00 3.24 O ATOM 197 CB LYS A 16 -2.677 -2.823 2.596 1.00 34.34 C ATOM 198 CG LYS A 16 -2.043 -3.310 3.900 1.00 51.01 C ATOM 199 CD LYS A 16 -2.119 -4.833 4.013 1.00 74.54 C ATOM 200 CE LYS A 16 -0.797 -5.481 3.596 1.00 65.01 C ATOM 201 NZ LYS A 16 0.227 -5.291 4.648 1.00 41.01 N ATOM 0 H LYS A 16 -3.660 -1.107 1.076 1.00 4.23 H new ATOM 0 HA LYS A 16 -1.353 -1.199 2.814 1.00 44.04 H new ATOM 0 HB2 LYS A 16 -3.695 -2.483 2.787 1.00 34.34 H new ATOM 0 HB3 LYS A 16 -2.744 -3.650 1.889 1.00 34.34 H new ATOM 0 HG2 LYS A 16 -1.002 -2.990 3.943 1.00 51.01 H new ATOM 0 HG3 LYS A 16 -2.552 -2.853 4.749 1.00 51.01 H new ATOM 0 HD2 LYS A 16 -2.358 -5.114 5.039 1.00 74.54 H new ATOM 0 HD3 LYS A 16 -2.926 -5.208 3.384 1.00 74.54 H new ATOM 0 HE2 LYS A 16 -0.948 -6.545 3.415 1.00 65.01 H new ATOM 0 HE3 LYS A 16 -0.450 -5.044 2.659 1.00 65.01 H new ATOM 0 HZ1 LYS A 16 1.024 -5.937 4.478 1.00 41.01 H new ATOM 0 HZ2 LYS A 16 0.567 -4.309 4.628 1.00 41.01 H new ATOM 0 HZ3 LYS A 16 -0.190 -5.494 5.579 1.00 41.01 H new ATOM 214 N LYS A 17 -1.224 -2.631 -0.142 1.00 35.02 N ATOM 215 CA LYS A 17 -0.306 -3.116 -1.159 1.00 73.24 C ATOM 216 C LYS A 17 -0.286 -2.135 -2.332 1.00 13.43 C ATOM 217 O LYS A 17 -1.058 -1.177 -2.358 1.00 13.21 O ATOM 218 CB LYS A 17 -0.661 -4.549 -1.561 1.00 1.44 C ATOM 219 CG LYS A 17 -1.898 -5.040 -0.807 1.00 52.23 C ATOM 220 CD LYS A 17 -2.196 -6.504 -1.135 1.00 53.34 C ATOM 221 CE LYS A 17 -3.227 -6.615 -2.260 1.00 31.31 C ATOM 222 NZ LYS A 17 -3.065 -7.894 -2.986 1.00 62.51 N ATOM 0 H LYS A 17 -2.210 -2.689 -0.396 1.00 35.02 H new ATOM 0 HA LYS A 17 0.709 -3.162 -0.765 1.00 73.24 H new ATOM 0 HB2 LYS A 17 -0.843 -4.595 -2.635 1.00 1.44 H new ATOM 0 HB3 LYS A 17 0.182 -5.208 -1.353 1.00 1.44 H new ATOM 0 HG2 LYS A 17 -1.742 -4.929 0.266 1.00 52.23 H new ATOM 0 HG3 LYS A 17 -2.757 -4.423 -1.070 1.00 52.23 H new ATOM 0 HD2 LYS A 17 -1.276 -7.009 -1.429 1.00 53.34 H new ATOM 0 HD3 LYS A 17 -2.568 -7.011 -0.245 1.00 53.34 H new ATOM 0 HE2 LYS A 17 -4.234 -6.549 -1.847 1.00 31.31 H new ATOM 0 HE3 LYS A 17 -3.111 -5.780 -2.951 1.00 31.31 H new ATOM 0 HZ1 LYS A 17 -3.772 -7.954 -3.746 1.00 62.51 H new ATOM 0 HZ2 LYS A 17 -2.111 -7.942 -3.396 1.00 62.51 H new ATOM 0 HZ3 LYS A 17 -3.198 -8.687 -2.326 1.00 62.51 H new HETATM 235 C1 ACA A 18 6.216 0.324 -5.141 1.00 54.13 C HETATM 236 O1 ACA A 18 6.838 -0.737 -5.192 1.00 20.14 O HETATM 237 C2 ACA A 18 5.001 -0.076 -4.396 1.00 24.23 C HETATM 238 C3 ACA A 18 4.211 -1.124 -5.183 1.00 42.34 C HETATM 239 C4 ACA A 18 2.810 -0.612 -5.524 1.00 0.11 C HETATM 240 C5 ACA A 18 1.914 -0.596 -4.284 1.00 50.10 C HETATM 241 C6 ACA A 18 0.736 -1.558 -4.448 1.00 62.44 C HETATM 242 N6 ACA A 18 0.605 -2.406 -3.274 1.00 51.21 N HETATM 0 H62 ACA A 18 -0.184 -0.993 -4.601 1.00 62.44 H new HETATM 0 H61 ACA A 18 0.883 -2.174 -5.335 1.00 62.44 H new HETATM 0 H52 ACA A 18 2.497 -0.875 -3.406 1.00 50.10 H new HETATM 0 H51 ACA A 18 1.542 0.414 -4.112 1.00 50.10 H new HETATM 0 H42 ACA A 18 2.878 0.393 -5.941 1.00 0.11 H new HETATM 0 H41 ACA A 18 2.364 -1.246 -6.291 1.00 0.11 H new HETATM 0 H32 ACA A 18 4.744 -1.373 -6.100 1.00 42.34 H new HETATM 0 H31 ACA A 18 4.135 -2.041 -4.599 1.00 42.34 H new HETATM 0 H22 ACA A 18 5.280 -0.478 -3.422 1.00 24.23 H new HETATM 0 H21 ACA A 18 4.375 0.798 -4.213 1.00 24.23 H new ATOM 254 N LYS A 19 5.929 1.077 -6.192 1.00 53.02 N ATOM 255 CA LYS A 19 6.345 0.688 -7.528 1.00 60.41 C ATOM 256 C LYS A 19 7.568 1.511 -7.937 1.00 42.21 C ATOM 257 O LYS A 19 8.631 0.956 -8.210 1.00 72.43 O ATOM 258 CB LYS A 19 5.175 0.798 -8.507 1.00 61.10 C ATOM 259 CG LYS A 19 5.103 -0.431 -9.417 1.00 51.11 C ATOM 260 CD LYS A 19 4.017 -1.400 -8.947 1.00 45.13 C ATOM 261 CE LYS A 19 3.162 -1.878 -10.121 1.00 32.03 C ATOM 262 NZ LYS A 19 3.747 -3.095 -10.726 1.00 72.50 N ATOM 0 HA LYS A 19 6.646 -0.360 -7.543 1.00 60.41 H new ATOM 0 HB2 LYS A 19 4.242 0.900 -7.954 1.00 61.10 H new ATOM 0 HB3 LYS A 19 5.286 1.697 -9.113 1.00 61.10 H new ATOM 0 HG2 LYS A 19 4.897 -0.118 -10.441 1.00 51.11 H new ATOM 0 HG3 LYS A 19 6.068 -0.938 -9.426 1.00 51.11 H new ATOM 0 HD2 LYS A 19 4.478 -2.257 -8.456 1.00 45.13 H new ATOM 0 HD3 LYS A 19 3.384 -0.911 -8.207 1.00 45.13 H new ATOM 0 HE2 LYS A 19 2.148 -2.086 -9.779 1.00 32.03 H new ATOM 0 HE3 LYS A 19 3.090 -1.090 -10.871 1.00 32.03 H new ATOM 0 HZ1 LYS A 19 3.154 -3.406 -11.522 1.00 72.50 H new ATOM 0 HZ2 LYS A 19 4.706 -2.885 -11.070 1.00 72.50 H new ATOM 0 HZ3 LYS A 19 3.793 -3.850 -10.012 1.00 72.50 H new ATOM 275 N ASN A 20 7.376 2.821 -7.967 1.00 40.12 N ATOM 276 CA ASN A 20 8.451 3.726 -8.338 1.00 11.23 C ATOM 277 C ASN A 20 9.148 4.229 -7.073 1.00 41.14 C ATOM 278 O ASN A 20 8.517 4.371 -6.027 1.00 30.10 O ATOM 279 CB ASN A 20 7.910 4.942 -9.095 1.00 51.30 C ATOM 280 CG ASN A 20 9.032 5.666 -9.841 1.00 11.21 C ATOM 281 OD1 ASN A 20 9.348 6.815 -9.576 1.00 0.43 O ATOM 282 ND2 ASN A 20 9.616 4.934 -10.786 1.00 62.34 N ATOM 0 H ASN A 20 6.493 3.278 -7.741 1.00 40.12 H new ATOM 0 HA ASN A 20 9.145 3.181 -8.978 1.00 11.23 H new ATOM 0 HB2 ASN A 20 7.144 4.624 -9.802 1.00 51.30 H new ATOM 0 HB3 ASN A 20 7.432 5.628 -8.395 1.00 51.30 H new ATOM 0 HD21 ASN A 20 10.377 5.328 -11.339 1.00 62.34 H new ATOM 0 HD22 ASN A 20 9.303 3.978 -10.957 1.00 62.34 H new ATOM 289 N GLU A 21 10.442 4.484 -7.210 1.00 2.02 N ATOM 290 CA GLU A 21 11.231 4.968 -6.091 1.00 32.02 C ATOM 291 C GLU A 21 10.697 6.318 -5.607 1.00 25.13 C ATOM 292 O GLU A 21 11.051 6.777 -4.523 1.00 12.43 O ATOM 293 CB GLU A 21 12.711 5.068 -6.467 1.00 22.21 C ATOM 294 CG GLU A 21 13.260 6.464 -6.167 1.00 45.41 C ATOM 295 CD GLU A 21 14.718 6.589 -6.615 1.00 31.45 C ATOM 296 OE1 GLU A 21 14.983 6.816 -7.806 1.00 3.53 O ATOM 297 OE2 GLU A 21 15.591 6.440 -5.678 1.00 0.43 O ATOM 0 H GLU A 21 10.963 4.364 -8.079 1.00 2.02 H new ATOM 0 HA GLU A 21 11.144 4.251 -5.274 1.00 32.02 H new ATOM 0 HB2 GLU A 21 13.282 4.322 -5.913 1.00 22.21 H new ATOM 0 HB3 GLU A 21 12.837 4.844 -7.526 1.00 22.21 H new ATOM 0 HG2 GLU A 21 12.654 7.214 -6.676 1.00 45.41 H new ATOM 0 HG3 GLU A 21 13.186 6.666 -5.098 1.00 45.41 H new ATOM 305 N GLN A 22 9.851 6.914 -6.435 1.00 14.12 N ATOM 306 CA GLN A 22 9.264 8.201 -6.106 1.00 1.43 C ATOM 307 C GLN A 22 8.541 8.126 -4.759 1.00 0.15 C ATOM 308 O GLN A 22 8.432 9.126 -4.052 1.00 12.34 O ATOM 309 CB GLN A 22 8.316 8.671 -7.211 1.00 21.51 C ATOM 310 CG GLN A 22 7.038 7.830 -7.232 1.00 55.30 C ATOM 311 CD GLN A 22 5.865 8.598 -6.619 1.00 54.43 C ATOM 312 OE1 GLN A 22 5.821 8.867 -5.430 1.00 0.35 O ATOM 313 NE2 GLN A 22 4.922 8.934 -7.494 1.00 74.41 N ATOM 0 H GLN A 22 9.558 6.529 -7.333 1.00 14.12 H new ATOM 0 HA GLN A 22 10.067 8.934 -6.026 1.00 1.43 H new ATOM 0 HB2 GLN A 22 8.063 9.720 -7.056 1.00 21.51 H new ATOM 0 HB3 GLN A 22 8.816 8.603 -8.177 1.00 21.51 H new ATOM 0 HG2 GLN A 22 6.798 7.552 -8.258 1.00 55.30 H new ATOM 0 HG3 GLN A 22 7.199 6.904 -6.680 1.00 55.30 H new ATOM 0 HE21 GLN A 22 5.022 8.677 -8.476 1.00 74.41 H new ATOM 0 HE22 GLN A 22 4.098 9.449 -7.183 1.00 74.41 H new ATOM 322 N GLU A 23 8.065 6.930 -4.445 1.00 32.02 N ATOM 323 CA GLU A 23 7.355 6.710 -3.197 1.00 51.31 C ATOM 324 C GLU A 23 8.306 6.877 -2.010 1.00 42.22 C ATOM 325 O GLU A 23 7.876 7.211 -0.907 1.00 0.30 O ATOM 326 CB GLU A 23 6.691 5.333 -3.178 1.00 51.10 C ATOM 327 CG GLU A 23 5.541 5.292 -2.170 1.00 72.10 C ATOM 328 CD GLU A 23 4.481 4.271 -2.589 1.00 71.43 C ATOM 329 OE1 GLU A 23 4.684 3.530 -3.561 1.00 73.23 O ATOM 330 OE2 GLU A 23 3.415 4.263 -1.863 1.00 23.04 O ATOM 0 H GLU A 23 8.157 6.103 -5.034 1.00 32.02 H new ATOM 0 HA GLU A 23 6.566 7.457 -3.114 1.00 51.31 H new ATOM 0 HB2 GLU A 23 6.316 5.093 -4.173 1.00 51.10 H new ATOM 0 HB3 GLU A 23 7.430 4.573 -2.923 1.00 51.10 H new ATOM 0 HG2 GLU A 23 5.927 5.037 -1.183 1.00 72.10 H new ATOM 0 HG3 GLU A 23 5.088 6.280 -2.090 1.00 72.10 H new ATOM 338 N LEU A 24 9.582 6.637 -2.276 1.00 62.10 N ATOM 339 CA LEU A 24 10.598 6.756 -1.244 1.00 25.12 C ATOM 340 C LEU A 24 10.377 8.055 -0.465 1.00 52.12 C ATOM 341 O LEU A 24 10.320 8.045 0.764 1.00 71.40 O ATOM 342 CB LEU A 24 11.996 6.633 -1.851 1.00 42.23 C ATOM 343 CG LEU A 24 12.365 5.259 -2.412 1.00 72.34 C ATOM 344 CD1 LEU A 24 13.792 4.871 -2.017 1.00 74.51 C ATOM 345 CD2 LEU A 24 11.345 4.201 -1.986 1.00 53.13 C ATOM 0 H LEU A 24 9.935 6.361 -3.192 1.00 62.10 H new ATOM 0 HA LEU A 24 10.514 5.937 -0.530 1.00 25.12 H new ATOM 0 HB2 LEU A 24 12.089 7.367 -2.651 1.00 42.23 H new ATOM 0 HB3 LEU A 24 12.727 6.900 -1.087 1.00 42.23 H new ATOM 0 HG LEU A 24 12.336 5.315 -3.500 1.00 72.34 H new ATOM 0 HD11 LEU A 24 14.029 3.890 -2.428 1.00 74.51 H new ATOM 0 HD12 LEU A 24 14.492 5.608 -2.410 1.00 74.51 H new ATOM 0 HD13 LEU A 24 13.873 4.838 -0.930 1.00 74.51 H new ATOM 0 HD21 LEU A 24 11.631 3.233 -2.398 1.00 53.13 H new ATOM 0 HD22 LEU A 24 11.318 4.138 -0.898 1.00 53.13 H new ATOM 0 HD23 LEU A 24 10.358 4.477 -2.358 1.00 53.13 H new ATOM 357 N LEU A 25 10.259 9.142 -1.212 1.00 0.11 N ATOM 358 CA LEU A 25 10.046 10.446 -0.608 1.00 4.43 C ATOM 359 C LEU A 25 8.857 10.371 0.351 1.00 24.35 C ATOM 360 O LEU A 25 8.851 11.026 1.392 1.00 70.05 O ATOM 361 CB LEU A 25 9.899 11.520 -1.687 1.00 14.23 C ATOM 362 CG LEU A 25 9.085 12.755 -1.298 1.00 4.35 C ATOM 363 CD1 LEU A 25 9.557 13.990 -2.070 1.00 71.33 C ATOM 364 CD2 LEU A 25 7.586 12.505 -1.481 1.00 62.44 C ATOM 0 H LEU A 25 10.307 9.147 -2.231 1.00 0.11 H new ATOM 0 HA LEU A 25 10.914 10.738 -0.018 1.00 4.43 H new ATOM 0 HB2 LEU A 25 10.895 11.846 -1.986 1.00 14.23 H new ATOM 0 HB3 LEU A 25 9.436 11.066 -2.563 1.00 14.23 H new ATOM 0 HG LEU A 25 9.252 12.953 -0.239 1.00 4.35 H new ATOM 0 HD11 LEU A 25 8.961 14.854 -1.774 1.00 71.33 H new ATOM 0 HD12 LEU A 25 10.607 14.180 -1.846 1.00 71.33 H new ATOM 0 HD13 LEU A 25 9.439 13.817 -3.140 1.00 71.33 H new ATOM 0 HD21 LEU A 25 7.031 13.399 -1.197 1.00 62.44 H new ATOM 0 HD22 LEU A 25 7.382 12.267 -2.525 1.00 62.44 H new ATOM 0 HD23 LEU A 25 7.277 11.671 -0.851 1.00 62.44 H new ATOM 376 N GLU A 26 7.877 9.567 -0.035 1.00 64.24 N ATOM 377 CA GLU A 26 6.684 9.397 0.777 1.00 61.14 C ATOM 378 C GLU A 26 6.971 8.462 1.955 1.00 1.11 C ATOM 379 O GLU A 26 6.292 8.521 2.978 1.00 70.45 O ATOM 380 CB GLU A 26 5.517 8.876 -0.064 1.00 4.42 C ATOM 381 CG GLU A 26 4.677 10.033 -0.612 1.00 55.54 C ATOM 382 CD GLU A 26 3.705 9.543 -1.687 1.00 60.45 C ATOM 383 OE1 GLU A 26 3.653 8.337 -1.972 1.00 24.13 O ATOM 384 OE2 GLU A 26 2.986 10.464 -2.232 1.00 10.11 O ATOM 0 H GLU A 26 7.885 9.026 -0.900 1.00 64.24 H new ATOM 0 HA GLU A 26 6.397 10.371 1.173 1.00 61.14 H new ATOM 0 HB2 GLU A 26 5.899 8.276 -0.890 1.00 4.42 H new ATOM 0 HB3 GLU A 26 4.890 8.222 0.542 1.00 4.42 H new ATOM 0 HG2 GLU A 26 4.121 10.500 0.201 1.00 55.54 H new ATOM 0 HG3 GLU A 26 5.332 10.797 -1.030 1.00 55.54 H new ATOM 392 N LEU A 27 7.979 7.622 1.769 1.00 1.42 N ATOM 393 CA LEU A 27 8.365 6.677 2.803 1.00 72.50 C ATOM 394 C LEU A 27 8.746 7.441 4.072 1.00 13.43 C ATOM 395 O LEU A 27 8.278 7.116 5.161 1.00 52.05 O ATOM 396 CB LEU A 27 9.465 5.744 2.292 1.00 11.42 C ATOM 397 CG LEU A 27 9.345 4.276 2.705 1.00 1.01 C ATOM 398 CD1 LEU A 27 9.312 4.136 4.228 1.00 54.35 C ATOM 399 CD2 LEU A 27 8.133 3.617 2.044 1.00 33.22 C ATOM 0 H LEU A 27 8.540 7.576 0.918 1.00 1.42 H new ATOM 0 HA LEU A 27 7.526 6.031 3.061 1.00 72.50 H new ATOM 0 HB2 LEU A 27 9.480 5.794 1.203 1.00 11.42 H new ATOM 0 HB3 LEU A 27 10.426 6.122 2.642 1.00 11.42 H new ATOM 0 HG LEU A 27 10.231 3.749 2.351 1.00 1.01 H new ATOM 0 HD11 LEU A 27 9.226 3.083 4.495 1.00 54.35 H new ATOM 0 HD12 LEU A 27 10.230 4.544 4.651 1.00 54.35 H new ATOM 0 HD13 LEU A 27 8.456 4.682 4.625 1.00 54.35 H new ATOM 0 HD21 LEU A 27 8.071 2.574 2.355 1.00 33.22 H new ATOM 0 HD22 LEU A 27 7.225 4.140 2.345 1.00 33.22 H new ATOM 0 HD23 LEU A 27 8.238 3.667 0.960 1.00 33.22 H new ATOM 411 N ASP A 28 9.593 8.444 3.887 1.00 75.53 N ATOM 412 CA ASP A 28 10.044 9.258 5.003 1.00 63.53 C ATOM 413 C ASP A 28 8.966 10.288 5.346 1.00 21.50 C ATOM 414 O ASP A 28 8.972 10.860 6.435 1.00 12.35 O ATOM 415 CB ASP A 28 11.326 10.015 4.651 1.00 23.40 C ATOM 416 CG ASP A 28 12.577 9.551 5.399 1.00 30.52 C ATOM 417 OD1 ASP A 28 13.440 8.862 4.834 1.00 2.12 O ATOM 418 OD2 ASP A 28 12.648 9.929 6.630 1.00 74.52 O ATOM 0 H ASP A 28 9.978 8.711 2.981 1.00 75.53 H new ATOM 0 HA ASP A 28 10.237 8.595 5.847 1.00 63.53 H new ATOM 0 HB2 ASP A 28 11.505 9.918 3.580 1.00 23.40 H new ATOM 0 HB3 ASP A 28 11.172 11.075 4.854 1.00 23.40 H new ATOM 424 N LYS A 29 8.064 10.491 4.396 1.00 3.33 N ATOM 425 CA LYS A 29 6.981 11.442 4.584 1.00 32.33 C ATOM 426 C LYS A 29 5.963 10.861 5.566 1.00 20.32 C ATOM 427 O LYS A 29 5.446 11.575 6.424 1.00 65.22 O ATOM 428 CB LYS A 29 6.377 11.839 3.235 1.00 43.42 C ATOM 429 CG LYS A 29 5.620 13.164 3.342 1.00 51.31 C ATOM 430 CD LYS A 29 4.109 12.932 3.373 1.00 61.34 C ATOM 431 CE LYS A 29 3.368 14.036 2.616 1.00 71.23 C ATOM 432 NZ LYS A 29 3.344 13.743 1.166 1.00 22.13 N ATOM 0 H LYS A 29 8.061 10.014 3.495 1.00 3.33 H new ATOM 0 HA LYS A 29 7.357 12.366 5.024 1.00 32.33 H new ATOM 0 HB2 LYS A 29 7.168 11.927 2.490 1.00 43.42 H new ATOM 0 HB3 LYS A 29 5.701 11.056 2.891 1.00 43.42 H new ATOM 0 HG2 LYS A 29 5.929 13.691 4.245 1.00 51.31 H new ATOM 0 HG3 LYS A 29 5.876 13.802 2.496 1.00 51.31 H new ATOM 0 HD2 LYS A 29 3.877 11.964 2.929 1.00 61.34 H new ATOM 0 HD3 LYS A 29 3.764 12.900 4.406 1.00 61.34 H new ATOM 0 HE2 LYS A 29 2.349 14.122 2.993 1.00 71.23 H new ATOM 0 HE3 LYS A 29 3.855 14.995 2.791 1.00 71.23 H new ATOM 0 HZ1 LYS A 29 2.837 14.502 0.667 1.00 22.13 H new ATOM 0 HZ2 LYS A 29 4.319 13.683 0.808 1.00 22.13 H new ATOM 0 HZ3 LYS A 29 2.859 12.838 1.003 1.00 22.13 H new ATOM 445 N TRP A 30 5.705 9.571 5.408 1.00 64.10 N ATOM 446 CA TRP A 30 4.757 8.886 6.272 1.00 33.34 C ATOM 447 C TRP A 30 5.504 8.430 7.525 1.00 70.25 C ATOM 448 O TRP A 30 5.010 8.591 8.640 1.00 63.24 O ATOM 449 CB TRP A 30 4.074 7.734 5.530 1.00 42.32 C ATOM 450 CG TRP A 30 4.924 6.467 5.431 1.00 54.03 C ATOM 451 CD1 TRP A 30 5.562 5.982 4.356 1.00 41.25 C ATOM 452 CD2 TRP A 30 5.205 5.535 6.497 1.00 11.31 C ATOM 453 NE1 TRP A 30 6.231 4.811 4.651 1.00 12.21 N ATOM 454 CE2 TRP A 30 6.007 4.531 5.993 1.00 54.02 C ATOM 455 CE3 TRP A 30 4.796 5.540 7.842 1.00 10.21 C ATOM 456 CZ2 TRP A 30 6.469 3.458 6.766 1.00 30.34 C ATOM 457 CZ3 TRP A 30 5.266 4.461 8.601 1.00 1.14 C ATOM 458 CH2 TRP A 30 6.073 3.443 8.108 1.00 73.13 C ATOM 0 H TRP A 30 6.135 8.982 4.695 1.00 64.10 H new ATOM 0 HA TRP A 30 3.952 9.557 6.572 1.00 33.34 H new ATOM 0 HB2 TRP A 30 3.139 7.493 6.036 1.00 42.32 H new ATOM 0 HB3 TRP A 30 3.816 8.066 4.524 1.00 42.32 H new ATOM 0 HD1 TRP A 30 5.554 6.449 3.382 1.00 41.25 H new ATOM 0 HE1 TRP A 30 6.787 4.254 4.003 1.00 12.21 H new ATOM 0 HE3 TRP A 30 4.169 6.315 8.257 1.00 10.21 H new ATOM 0 HZ2 TRP A 30 7.097 2.684 6.349 1.00 30.34 H new ATOM 0 HZ3 TRP A 30 4.981 4.417 9.642 1.00 1.14 H new ATOM 0 HH2 TRP A 30 6.394 2.643 8.759 1.00 73.13 H new ATOM 469 N ALA A 31 6.684 7.868 7.303 1.00 13.05 N ATOM 470 CA ALA A 31 7.504 7.387 8.400 1.00 45.22 C ATOM 471 C ALA A 31 7.725 8.523 9.402 1.00 24.23 C ATOM 472 O ALA A 31 7.969 8.277 10.582 1.00 72.34 O ATOM 473 CB ALA A 31 8.819 6.831 7.851 1.00 42.54 C ATOM 0 H ALA A 31 7.091 7.735 6.377 1.00 13.05 H new ATOM 0 HA ALA A 31 7.002 6.575 8.926 1.00 45.22 H new ATOM 0 HB1 ALA A 31 9.434 6.470 8.676 1.00 42.54 H new ATOM 0 HB2 ALA A 31 8.609 6.008 7.168 1.00 42.54 H new ATOM 0 HB3 ALA A 31 9.352 7.618 7.318 1.00 42.54 H new ATOM 479 N SER A 32 7.629 9.743 8.895 1.00 0.53 N ATOM 480 CA SER A 32 7.815 10.918 9.730 1.00 21.11 C ATOM 481 C SER A 32 6.849 10.875 10.915 1.00 61.43 C ATOM 482 O SER A 32 7.177 11.340 12.007 1.00 13.14 O ATOM 483 CB SER A 32 7.612 12.204 8.926 1.00 74.01 C ATOM 484 OG SER A 32 8.804 12.611 8.262 1.00 13.33 O ATOM 0 H SER A 32 7.425 9.944 7.916 1.00 0.53 H new ATOM 0 HA SER A 32 8.839 10.914 10.103 1.00 21.11 H new ATOM 0 HB2 SER A 32 6.822 12.051 8.191 1.00 74.01 H new ATOM 0 HB3 SER A 32 7.278 12.999 9.592 1.00 74.01 H new ATOM 0 HG SER A 32 8.988 12.001 7.517 1.00 13.33 H new ATOM 490 N LEU A 33 5.676 10.314 10.662 1.00 72.52 N ATOM 491 CA LEU A 33 4.659 10.204 11.694 1.00 71.24 C ATOM 492 C LEU A 33 5.296 9.658 12.974 1.00 44.04 C ATOM 493 O LEU A 33 4.796 9.900 14.072 1.00 51.42 O ATOM 494 CB LEU A 33 3.475 9.374 11.195 1.00 62.03 C ATOM 495 CG LEU A 33 3.378 7.948 11.740 1.00 3.24 C ATOM 496 CD1 LEU A 33 2.058 7.292 11.328 1.00 3.33 C ATOM 497 CD2 LEU A 33 4.588 7.114 11.316 1.00 1.31 C ATOM 0 H LEU A 33 5.407 9.930 9.756 1.00 72.52 H new ATOM 0 HA LEU A 33 4.251 11.186 11.933 1.00 71.24 H new ATOM 0 HB2 LEU A 33 2.555 9.901 11.447 1.00 62.03 H new ATOM 0 HB3 LEU A 33 3.525 9.323 10.107 1.00 62.03 H new ATOM 0 HG LEU A 33 3.388 7.998 12.829 1.00 3.24 H new ATOM 0 HD11 LEU A 33 2.015 6.279 11.728 1.00 3.33 H new ATOM 0 HD12 LEU A 33 1.224 7.874 11.721 1.00 3.33 H new ATOM 0 HD13 LEU A 33 1.994 7.255 10.241 1.00 3.33 H new ATOM 0 HD21 LEU A 33 4.493 6.105 11.717 1.00 1.31 H new ATOM 0 HD22 LEU A 33 4.636 7.069 10.228 1.00 1.31 H new ATOM 0 HD23 LEU A 33 5.499 7.573 11.700 1.00 1.31 H new ATOM 509 N TRP A 34 6.388 8.931 12.791 1.00 43.22 N ATOM 510 CA TRP A 34 7.097 8.349 13.917 1.00 54.53 C ATOM 511 C TRP A 34 7.737 9.489 14.713 1.00 70.54 C ATOM 512 O TRP A 34 7.384 9.718 15.868 1.00 41.25 O ATOM 513 CB TRP A 34 8.113 7.306 13.446 1.00 12.33 C ATOM 514 CG TRP A 34 7.484 6.086 12.770 1.00 41.23 C ATOM 515 CD1 TRP A 34 7.693 5.631 11.527 1.00 45.43 C ATOM 516 CD2 TRP A 34 6.528 5.177 13.356 1.00 71.00 C ATOM 517 NE1 TRP A 34 6.945 4.501 11.269 1.00 62.14 N ATOM 518 CE2 TRP A 34 6.214 4.215 12.417 1.00 53.34 C ATOM 519 CE3 TRP A 34 5.948 5.167 14.636 1.00 71.14 C ATOM 520 CZ2 TRP A 34 5.311 3.173 12.658 1.00 42.45 C ATOM 521 CZ3 TRP A 34 5.047 4.119 14.863 1.00 71.12 C ATOM 522 CH2 TRP A 34 4.721 3.143 13.928 1.00 32.14 C ATOM 0 H TRP A 34 6.799 8.732 11.879 1.00 43.22 H new ATOM 0 HA TRP A 34 6.409 7.811 14.569 1.00 54.53 H new ATOM 0 HB2 TRP A 34 8.806 7.778 12.749 1.00 12.33 H new ATOM 0 HB3 TRP A 34 8.699 6.972 14.302 1.00 12.33 H new ATOM 0 HD1 TRP A 34 8.363 6.091 10.816 1.00 45.43 H new ATOM 0 HE1 TRP A 34 6.931 3.972 10.397 1.00 62.14 H new ATOM 0 HE3 TRP A 34 6.179 5.909 15.386 1.00 71.14 H new ATOM 0 HZ2 TRP A 34 5.082 2.433 11.906 1.00 42.45 H new ATOM 0 HZ3 TRP A 34 4.572 4.065 15.832 1.00 71.12 H new ATOM 0 HH2 TRP A 34 4.016 2.365 14.180 1.00 32.14 H new ATOM 533 N ASN A 35 8.667 10.173 14.063 1.00 53.05 N ATOM 534 CA ASN A 35 9.359 11.282 14.695 1.00 44.32 C ATOM 535 C ASN A 35 8.377 12.437 14.907 1.00 34.50 C ATOM 536 O ASN A 35 7.622 12.787 14.001 1.00 2.33 O ATOM 537 CB ASN A 35 10.504 11.791 13.817 1.00 54.23 C ATOM 538 CG ASN A 35 11.493 10.666 13.501 1.00 13.32 C ATOM 539 OD1 ASN A 35 12.360 10.327 14.290 1.00 15.54 O ATOM 540 ND2 ASN A 35 11.316 10.110 12.306 1.00 62.11 N ATOM 0 H ASN A 35 8.957 9.980 13.104 1.00 53.05 H new ATOM 0 HA ASN A 35 9.762 10.929 15.644 1.00 44.32 H new ATOM 0 HB2 ASN A 35 10.102 12.199 12.889 1.00 54.23 H new ATOM 0 HB3 ASN A 35 11.023 12.604 14.324 1.00 54.23 H new ATOM 0 HD21 ASN A 35 11.926 9.351 12.001 1.00 62.11 H new ATOM 0 HD22 ASN A 35 10.570 10.442 11.694 1.00 62.11 H new TER 547 ASN A 35