USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 420 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -179:sc= -0.142 (180deg=-0.147) USER MOD Single : A 4 THR OG1 : rot 11:sc= 0.83 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 66:sc= 0.381 USER MOD Single : A 16 GLN : amide:sc= -1.53! K(o=-1.5!,f=-0.11) USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= -1.47! (180deg=-2.65!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 100:sc= 1.69 USER MOD Single : A 25 MET CE :methyl -175:sc= -8.82! (180deg=-8.95!) USER MOD Single : A 26 LYS NZ :NH3+ -119:sc= 0.929 (180deg=0.518) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0221) USER MOD Single : A 32 THR OG1 : rot 154:sc= 0.183 USER MOD Single : A 35 ASN : amide:sc= -1.96! C(o=-2!,f=-5.4!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -41:sc= 0.179 USER MOD Single : A 38 ASN : amide:sc= -0.129 K(o=-0.13,f=-13!) USER MOD Single : A 39 LYS NZ :NH3+ -166:sc= 1.11 (180deg=0.992) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 50 GLN : amide:sc= -1.27! K(o=-1.3!,f=-0.013) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -179:sc= 0.95 (180deg=0.944) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.174 -5.929 -4.128 1.00 6.61 N ATOM 2 CA MET A 1 16.522 -5.073 -5.147 1.00 6.45 C ATOM 3 C MET A 1 16.167 -3.706 -4.562 1.00 5.72 C ATOM 4 O MET A 1 16.258 -2.696 -5.262 1.00 6.03 O ATOM 5 CB MET A 1 15.268 -5.757 -5.715 1.00 7.39 C ATOM 6 CG MET A 1 14.179 -6.008 -4.683 1.00 7.93 C ATOM 7 SD MET A 1 12.727 -6.814 -5.382 1.00 8.97 S ATOM 8 CE MET A 1 11.694 -6.950 -3.924 1.00 9.50 C ATOM 0 H1 MET A 1 17.422 -6.846 -4.552 1.00 6.61 H new ATOM 0 H2 MET A 1 18.037 -5.462 -3.783 1.00 6.61 H new ATOM 0 H3 MET A 1 16.521 -6.080 -3.333 1.00 6.61 H new ATOM 0 HA MET A 1 17.230 -4.924 -5.963 1.00 6.45 H new ATOM 0 HB2 MET A 1 14.861 -5.139 -6.515 1.00 7.39 H new ATOM 0 HB3 MET A 1 15.557 -6.708 -6.162 1.00 7.39 H new ATOM 0 HG2 MET A 1 14.581 -6.626 -3.880 1.00 7.93 H new ATOM 0 HG3 MET A 1 13.882 -5.059 -4.236 1.00 7.93 H new ATOM 0 HE1 MET A 1 10.752 -7.431 -4.189 1.00 9.50 H new ATOM 0 HE2 MET A 1 12.206 -7.547 -3.169 1.00 9.50 H new ATOM 0 HE3 MET A 1 11.494 -5.955 -3.526 1.00 9.50 H new ATOM 18 N ASP A 2 15.778 -3.679 -3.281 1.00 5.02 N ATOM 19 CA ASP A 2 15.450 -2.434 -2.582 1.00 4.47 C ATOM 20 C ASP A 2 14.962 -2.769 -1.181 1.00 3.57 C ATOM 21 O ASP A 2 14.330 -3.804 -0.975 1.00 3.73 O ATOM 22 CB ASP A 2 14.363 -1.636 -3.320 1.00 5.07 C ATOM 23 CG ASP A 2 14.360 -0.161 -2.947 1.00 5.46 C ATOM 24 OD1 ASP A 2 14.038 0.173 -1.788 1.00 5.85 O ATOM 25 OD2 ASP A 2 14.697 0.671 -3.818 1.00 5.73 O ATOM 0 H ASP A 2 15.683 -4.515 -2.705 1.00 5.02 H new ATOM 0 HA ASP A 2 16.349 -1.818 -2.542 1.00 4.47 H new ATOM 0 HB2 ASP A 2 14.513 -1.734 -4.395 1.00 5.07 H new ATOM 0 HB3 ASP A 2 13.387 -2.065 -3.094 1.00 5.07 H new ATOM 29 N GLU A 3 15.262 -1.914 -0.218 1.00 3.15 N ATOM 30 CA GLU A 3 14.796 -2.116 1.144 1.00 2.82 C ATOM 31 C GLU A 3 14.071 -0.863 1.635 1.00 2.56 C ATOM 32 O GLU A 3 14.636 -0.067 2.391 1.00 2.98 O ATOM 33 CB GLU A 3 15.972 -2.449 2.067 1.00 3.39 C ATOM 34 CG GLU A 3 15.554 -2.886 3.464 1.00 3.90 C ATOM 35 CD GLU A 3 14.618 -4.075 3.449 1.00 4.43 C ATOM 36 OE1 GLU A 3 14.929 -5.075 2.771 1.00 4.85 O ATOM 37 OE2 GLU A 3 13.559 -4.012 4.107 1.00 4.86 O ATOM 0 H GLU A 3 15.825 -1.074 -0.353 1.00 3.15 H new ATOM 0 HA GLU A 3 14.101 -2.955 1.159 1.00 2.82 H new ATOM 0 HB2 GLU A 3 16.566 -3.241 1.611 1.00 3.39 H new ATOM 0 HB3 GLU A 3 16.617 -1.574 2.148 1.00 3.39 H new ATOM 0 HG2 GLU A 3 16.443 -3.136 4.043 1.00 3.90 H new ATOM 0 HG3 GLU A 3 15.068 -2.052 3.971 1.00 3.90 H new ATOM 42 N THR A 4 12.835 -0.672 1.156 1.00 2.30 N ATOM 43 CA THR A 4 12.002 0.485 1.512 1.00 2.03 C ATOM 44 C THR A 4 12.753 1.807 1.324 1.00 2.04 C ATOM 45 O THR A 4 12.558 2.762 2.074 1.00 2.25 O ATOM 46 CB THR A 4 11.459 0.390 2.963 1.00 2.19 C ATOM 47 OG1 THR A 4 12.536 0.357 3.913 1.00 2.73 O ATOM 48 CG2 THR A 4 10.590 -0.848 3.151 1.00 2.37 C ATOM 0 H THR A 4 12.383 -1.317 0.508 1.00 2.30 H new ATOM 0 HA THR A 4 11.153 0.468 0.828 1.00 2.03 H new ATOM 0 HB THR A 4 10.851 1.278 3.135 1.00 2.19 H new ATOM 0 HG1 THR A 4 13.379 0.568 3.460 1.00 2.73 H new ATOM 0 HG21 THR A 4 10.226 -0.884 4.178 1.00 2.37 H new ATOM 0 HG22 THR A 4 9.743 -0.805 2.467 1.00 2.37 H new ATOM 0 HG23 THR A 4 11.179 -1.741 2.943 1.00 2.37 H new ATOM 56 N GLY A 5 13.597 1.868 0.303 1.00 2.08 N ATOM 57 CA GLY A 5 14.361 3.071 0.036 1.00 2.26 C ATOM 58 C GLY A 5 13.942 3.695 -1.270 1.00 1.65 C ATOM 59 O GLY A 5 14.724 3.777 -2.216 1.00 1.89 O ATOM 0 H GLY A 5 13.767 1.102 -0.348 1.00 2.08 H new ATOM 0 HA2 GLY A 5 14.218 3.785 0.847 1.00 2.26 H new ATOM 0 HA3 GLY A 5 15.424 2.832 0.005 1.00 2.26 H new ATOM 63 N LYS A 6 12.709 4.161 -1.307 1.00 1.20 N ATOM 64 CA LYS A 6 12.079 4.592 -2.543 1.00 0.93 C ATOM 65 C LYS A 6 10.770 5.287 -2.217 1.00 0.84 C ATOM 66 O LYS A 6 10.623 5.851 -1.134 1.00 1.37 O ATOM 67 CB LYS A 6 11.859 3.391 -3.487 1.00 1.17 C ATOM 68 CG LYS A 6 11.058 2.252 -2.879 1.00 1.47 C ATOM 69 CD LYS A 6 10.934 1.064 -3.823 1.00 1.53 C ATOM 70 CE LYS A 6 10.026 1.365 -4.999 1.00 2.09 C ATOM 71 NZ LYS A 6 9.904 0.198 -5.911 1.00 2.44 N ATOM 0 H LYS A 6 12.115 4.252 -0.483 1.00 1.20 H new ATOM 0 HA LYS A 6 12.731 5.296 -3.061 1.00 0.93 H new ATOM 0 HB2 LYS A 6 11.348 3.739 -4.385 1.00 1.17 H new ATOM 0 HB3 LYS A 6 12.830 3.009 -3.801 1.00 1.17 H new ATOM 0 HG2 LYS A 6 11.535 1.929 -1.953 1.00 1.47 H new ATOM 0 HG3 LYS A 6 10.063 2.610 -2.617 1.00 1.47 H new ATOM 0 HD2 LYS A 6 11.923 0.788 -4.190 1.00 1.53 H new ATOM 0 HD3 LYS A 6 10.546 0.205 -3.276 1.00 1.53 H new ATOM 0 HE2 LYS A 6 9.038 1.646 -4.634 1.00 2.09 H new ATOM 0 HE3 LYS A 6 10.417 2.219 -5.551 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 9.276 0.441 -6.703 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 10.843 -0.055 -6.279 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 9.508 -0.610 -5.390 1.00 2.44 H new ATOM 81 N GLU A 7 9.832 5.243 -3.142 1.00 0.56 N ATOM 82 CA GLU A 7 8.555 5.915 -2.970 1.00 0.49 C ATOM 83 C GLU A 7 7.760 5.234 -1.860 1.00 0.37 C ATOM 84 O GLU A 7 7.268 4.115 -2.028 1.00 0.49 O ATOM 85 CB GLU A 7 7.780 5.902 -4.291 1.00 0.62 C ATOM 86 CG GLU A 7 6.578 6.825 -4.320 1.00 1.05 C ATOM 87 CD GLU A 7 6.937 8.270 -4.040 1.00 1.82 C ATOM 88 OE1 GLU A 7 7.535 8.920 -4.922 1.00 2.28 O ATOM 89 OE2 GLU A 7 6.645 8.753 -2.926 1.00 2.52 O ATOM 0 H GLU A 7 9.929 4.746 -4.027 1.00 0.56 H new ATOM 0 HA GLU A 7 8.723 6.953 -2.683 1.00 0.49 H new ATOM 0 HB2 GLU A 7 8.457 6.181 -5.098 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.446 4.884 -4.493 1.00 0.62 H new ATOM 0 HG2 GLU A 7 6.098 6.758 -5.296 1.00 1.05 H new ATOM 0 HG3 GLU A 7 5.849 6.488 -3.583 1.00 1.05 H new ATOM 94 N LEU A 8 7.673 5.896 -0.719 1.00 0.29 N ATOM 95 CA LEU A 8 7.025 5.322 0.447 1.00 0.21 C ATOM 96 C LEU A 8 5.735 6.042 0.785 1.00 0.19 C ATOM 97 O LEU A 8 5.550 7.221 0.472 1.00 0.25 O ATOM 98 CB LEU A 8 7.958 5.363 1.652 1.00 0.23 C ATOM 99 CG LEU A 8 9.189 4.470 1.533 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.136 4.692 2.705 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.779 3.005 1.448 1.00 0.28 C ATOM 0 H LEU A 8 8.045 6.835 -0.575 1.00 0.29 H new ATOM 0 HA LEU A 8 6.786 4.287 0.204 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.285 6.391 1.807 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.397 5.070 2.539 1.00 0.23 H new ATOM 0 HG LEU A 8 9.715 4.737 0.616 1.00 0.28 H new ATOM 0 HD11 LEU A 8 11.006 4.044 2.598 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.459 5.733 2.720 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.622 4.458 3.637 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.670 2.382 1.364 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.227 2.729 2.346 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.147 2.854 0.573 1.00 0.28 H new ATOM 112 N VAL A 9 4.860 5.319 1.455 1.00 0.14 N ATOM 113 CA VAL A 9 3.559 5.837 1.845 1.00 0.13 C ATOM 114 C VAL A 9 3.197 5.386 3.250 1.00 0.12 C ATOM 115 O VAL A 9 3.759 4.425 3.773 1.00 0.14 O ATOM 116 CB VAL A 9 2.435 5.394 0.882 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.439 6.233 -0.378 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.569 3.925 0.532 1.00 0.18 C ATOM 0 H VAL A 9 5.028 4.356 1.746 1.00 0.14 H new ATOM 0 HA VAL A 9 3.641 6.923 1.807 1.00 0.13 H new ATOM 0 HB VAL A 9 1.484 5.543 1.393 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.638 5.901 -1.039 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.284 7.280 -0.118 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.397 6.123 -0.885 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.766 3.638 -0.147 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.531 3.752 0.050 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.506 3.327 1.441 1.00 0.18 H new ATOM 128 N LEU A 10 2.268 6.092 3.855 1.00 0.13 N ATOM 129 CA LEU A 10 1.766 5.733 5.167 1.00 0.14 C ATOM 130 C LEU A 10 0.335 5.242 5.049 1.00 0.12 C ATOM 131 O LEU A 10 -0.442 5.784 4.265 1.00 0.14 O ATOM 132 CB LEU A 10 1.806 6.938 6.102 1.00 0.19 C ATOM 133 CG LEU A 10 1.240 6.686 7.503 1.00 0.25 C ATOM 134 CD1 LEU A 10 2.238 5.924 8.363 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.838 7.994 8.158 1.00 0.59 C ATOM 0 H LEU A 10 1.840 6.927 3.456 1.00 0.13 H new ATOM 0 HA LEU A 10 2.397 4.944 5.576 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.839 7.271 6.198 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.249 7.755 5.643 1.00 0.19 H new ATOM 0 HG LEU A 10 0.347 6.068 7.406 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.813 5.757 9.353 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.461 4.964 7.898 1.00 0.57 H new ATOM 0 HD13 LEU A 10 3.156 6.504 8.456 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.438 7.795 9.152 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.710 8.643 8.241 1.00 0.59 H new ATOM 0 HD23 LEU A 10 0.076 8.485 7.552 1.00 0.59 H new ATOM 146 N ALA A 11 -0.006 4.217 5.809 1.00 0.13 N ATOM 147 CA ALA A 11 -1.373 3.734 5.850 1.00 0.13 C ATOM 148 C ALA A 11 -2.201 4.558 6.834 1.00 0.12 C ATOM 149 O ALA A 11 -1.987 4.486 8.046 1.00 0.15 O ATOM 150 CB ALA A 11 -1.403 2.268 6.241 1.00 0.16 C ATOM 0 H ALA A 11 0.644 3.704 6.405 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.806 3.840 4.855 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.435 1.920 6.268 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.842 1.685 5.511 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.953 2.145 7.226 1.00 0.16 H new ATOM 156 N LEU A 12 -3.125 5.353 6.314 1.00 0.12 N ATOM 157 CA LEU A 12 -3.963 6.205 7.148 1.00 0.14 C ATOM 158 C LEU A 12 -5.026 5.413 7.886 1.00 0.15 C ATOM 159 O LEU A 12 -5.368 5.731 9.027 1.00 0.21 O ATOM 160 CB LEU A 12 -4.648 7.282 6.305 1.00 0.17 C ATOM 161 CG LEU A 12 -3.762 8.459 5.904 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.630 8.012 5.005 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.588 9.551 5.233 1.00 0.56 C ATOM 0 H LEU A 12 -3.314 5.426 5.314 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.303 6.668 7.881 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.038 6.818 5.400 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.504 7.666 6.861 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.322 8.871 6.812 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.017 8.872 4.737 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.017 7.279 5.529 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.040 7.562 4.101 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -3.938 10.380 4.955 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.065 9.149 4.339 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.353 9.905 5.924 1.00 0.56 H new ATOM 174 N TYR A 13 -5.554 4.395 7.237 1.00 0.13 N ATOM 175 CA TYR A 13 -6.659 3.642 7.800 1.00 0.14 C ATOM 176 C TYR A 13 -6.364 2.157 7.725 1.00 0.16 C ATOM 177 O TYR A 13 -5.410 1.735 7.072 1.00 0.20 O ATOM 178 CB TYR A 13 -7.967 3.932 7.051 1.00 0.15 C ATOM 179 CG TYR A 13 -8.132 5.370 6.606 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.499 6.366 7.500 1.00 0.19 C ATOM 181 CD2 TYR A 13 -7.921 5.722 5.282 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.642 7.679 7.084 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.062 7.029 4.857 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.424 8.004 5.761 1.00 0.20 C ATOM 185 OH TYR A 13 -8.562 9.310 5.341 1.00 0.25 O ATOM 0 H TYR A 13 -5.238 4.070 6.323 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.776 3.947 8.840 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.020 3.286 6.175 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.806 3.666 7.694 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.676 6.113 8.535 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.641 4.960 4.569 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -8.923 8.445 7.792 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -7.889 7.285 3.822 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.372 9.367 4.381 1.00 0.25 H new ATOM 194 N ASP A 14 -7.188 1.376 8.396 1.00 0.17 N ATOM 195 CA ASP A 14 -7.110 -0.066 8.319 1.00 0.21 C ATOM 196 C ASP A 14 -7.869 -0.544 7.098 1.00 0.22 C ATOM 197 O ASP A 14 -9.001 -0.124 6.853 1.00 0.38 O ATOM 198 CB ASP A 14 -7.693 -0.699 9.583 1.00 0.30 C ATOM 199 CG ASP A 14 -7.708 -2.213 9.523 1.00 1.23 C ATOM 200 OD1 ASP A 14 -6.688 -2.839 9.887 1.00 1.92 O ATOM 201 OD2 ASP A 14 -8.728 -2.785 9.105 1.00 1.78 O ATOM 0 H ASP A 14 -7.927 1.723 9.007 1.00 0.17 H new ATOM 0 HA ASP A 14 -6.065 -0.365 8.236 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -7.110 -0.379 10.447 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.710 -0.335 9.732 1.00 0.30 H new ATOM 205 N TYR A 15 -7.242 -1.403 6.330 1.00 0.22 N ATOM 206 CA TYR A 15 -7.846 -1.920 5.117 1.00 0.20 C ATOM 207 C TYR A 15 -7.676 -3.427 5.041 1.00 0.22 C ATOM 208 O TYR A 15 -6.625 -3.958 5.396 1.00 0.29 O ATOM 209 CB TYR A 15 -7.231 -1.262 3.877 1.00 0.23 C ATOM 210 CG TYR A 15 -7.708 -1.883 2.582 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.017 -1.714 2.154 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.859 -2.658 1.804 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.467 -2.296 0.986 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.299 -3.246 0.634 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.604 -3.061 0.229 1.00 0.29 C ATOM 216 OH TYR A 15 -9.044 -3.650 -0.932 1.00 0.37 O ATOM 0 H TYR A 15 -6.307 -1.763 6.522 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.910 -1.684 5.143 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.476 -0.200 3.876 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.145 -1.339 3.932 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.696 -1.117 2.745 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.836 -2.804 2.119 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.489 -2.153 0.667 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.625 -3.846 0.041 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.257 -2.956 -1.590 1.00 0.37 H new ATOM 225 N GLN A 16 -8.705 -4.110 4.563 1.00 0.21 N ATOM 226 CA GLN A 16 -8.667 -5.559 4.441 1.00 0.27 C ATOM 227 C GLN A 16 -8.687 -5.958 2.970 1.00 0.25 C ATOM 228 O GLN A 16 -9.489 -5.441 2.190 1.00 0.27 O ATOM 229 CB GLN A 16 -9.865 -6.186 5.158 1.00 0.40 C ATOM 230 CG GLN A 16 -9.761 -7.695 5.317 1.00 0.73 C ATOM 231 CD GLN A 16 -8.834 -8.110 6.446 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.183 -9.153 6.380 1.00 1.44 O ATOM 233 NE2 GLN A 16 -8.782 -7.307 7.499 1.00 1.35 N ATOM 0 H GLN A 16 -9.578 -3.683 4.253 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.748 -5.922 4.902 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.966 -5.732 6.144 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.773 -5.950 4.604 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.754 -8.105 5.501 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.404 -8.130 4.383 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -9.337 -6.451 7.516 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -8.187 -7.545 8.293 1.00 1.35 H new ATOM 240 N GLU A 17 -7.801 -6.870 2.597 1.00 0.24 N ATOM 241 CA GLU A 17 -7.723 -7.361 1.224 1.00 0.25 C ATOM 242 C GLU A 17 -9.027 -8.053 0.818 1.00 0.30 C ATOM 243 O GLU A 17 -9.725 -8.628 1.657 1.00 0.36 O ATOM 244 CB GLU A 17 -6.544 -8.330 1.098 1.00 0.28 C ATOM 245 CG GLU A 17 -6.691 -9.574 1.958 1.00 0.35 C ATOM 246 CD GLU A 17 -5.383 -10.313 2.161 1.00 0.73 C ATOM 247 OE1 GLU A 17 -5.062 -11.204 1.349 1.00 0.86 O ATOM 248 OE2 GLU A 17 -4.679 -10.013 3.153 1.00 1.23 O ATOM 0 H GLU A 17 -7.120 -7.289 3.230 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.570 -6.515 0.554 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.439 -8.629 0.055 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.626 -7.812 1.375 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -7.097 -9.291 2.929 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.413 -10.246 1.494 1.00 0.35 H new ATOM 253 N LYS A 18 -9.359 -7.974 -0.463 1.00 0.41 N ATOM 254 CA LYS A 18 -10.551 -8.635 -0.988 1.00 0.51 C ATOM 255 C LYS A 18 -10.140 -9.942 -1.647 1.00 0.55 C ATOM 256 O LYS A 18 -10.816 -10.962 -1.528 1.00 0.68 O ATOM 257 CB LYS A 18 -11.274 -7.735 -2.000 1.00 0.64 C ATOM 258 CG LYS A 18 -11.679 -6.371 -1.442 1.00 0.96 C ATOM 259 CD LYS A 18 -12.348 -5.489 -2.497 1.00 1.03 C ATOM 260 CE LYS A 18 -11.355 -4.924 -3.515 1.00 1.00 C ATOM 261 NZ LYS A 18 -10.861 -5.946 -4.482 1.00 1.48 N ATOM 0 H LYS A 18 -8.821 -7.459 -1.160 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.240 -8.835 -0.167 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -10.627 -7.585 -2.864 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.166 -8.250 -2.356 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.361 -6.512 -0.603 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.796 -5.863 -1.053 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.107 -6.070 -3.021 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -12.862 -4.665 -2.002 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -11.831 -4.112 -4.065 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.505 -4.494 -2.984 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.480 -5.471 -5.325 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -10.112 -6.513 -4.036 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -11.646 -6.568 -4.761 1.00 1.48 H new ATOM 271 N SER A 19 -9.025 -9.888 -2.352 1.00 0.60 N ATOM 272 CA SER A 19 -8.418 -11.054 -2.956 1.00 0.70 C ATOM 273 C SER A 19 -6.902 -10.924 -2.842 1.00 0.63 C ATOM 274 O SER A 19 -6.416 -9.854 -2.482 1.00 0.52 O ATOM 275 CB SER A 19 -8.858 -11.164 -4.420 1.00 0.85 C ATOM 276 OG SER A 19 -10.269 -11.305 -4.515 1.00 1.32 O ATOM 0 H SER A 19 -8.512 -9.023 -2.522 1.00 0.60 H new ATOM 0 HA SER A 19 -8.736 -11.962 -2.443 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.539 -10.277 -4.968 1.00 0.85 H new ATOM 0 HB3 SER A 19 -8.370 -12.020 -4.887 1.00 0.85 H new ATOM 0 HG SER A 19 -10.528 -11.372 -5.458 1.00 1.32 H new ATOM 281 N PRO A 20 -6.134 -11.996 -3.121 1.00 0.75 N ATOM 282 CA PRO A 20 -4.659 -11.981 -3.034 1.00 0.76 C ATOM 283 C PRO A 20 -3.994 -10.879 -3.867 1.00 0.63 C ATOM 284 O PRO A 20 -2.808 -10.589 -3.689 1.00 0.67 O ATOM 285 CB PRO A 20 -4.273 -13.359 -3.572 1.00 0.95 C ATOM 286 CG PRO A 20 -5.444 -14.208 -3.251 1.00 1.06 C ATOM 287 CD PRO A 20 -6.631 -13.332 -3.503 1.00 0.94 C ATOM 0 HA PRO A 20 -4.326 -11.776 -2.017 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -4.083 -13.330 -4.645 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -3.366 -13.733 -3.097 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -5.470 -15.100 -3.878 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -5.415 -14.547 -2.215 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -6.944 -13.365 -4.547 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -7.490 -13.631 -2.903 1.00 0.94 H new ATOM 292 N ALA A 21 -4.745 -10.273 -4.782 1.00 0.54 N ATOM 293 CA ALA A 21 -4.233 -9.153 -5.562 1.00 0.43 C ATOM 294 C ALA A 21 -4.113 -7.917 -4.688 1.00 0.29 C ATOM 295 O ALA A 21 -3.331 -7.019 -4.978 1.00 0.25 O ATOM 296 CB ALA A 21 -5.126 -8.867 -6.759 1.00 0.47 C ATOM 0 H ALA A 21 -5.706 -10.538 -5.000 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.244 -9.422 -5.934 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.721 -8.027 -7.323 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.169 -9.748 -7.400 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.130 -8.621 -6.413 1.00 0.47 H new ATOM 302 N GLU A 22 -4.898 -7.885 -3.619 1.00 0.28 N ATOM 303 CA GLU A 22 -4.842 -6.811 -2.639 1.00 0.22 C ATOM 304 C GLU A 22 -4.094 -7.285 -1.402 1.00 0.20 C ATOM 305 O GLU A 22 -3.939 -8.489 -1.188 1.00 0.25 O ATOM 306 CB GLU A 22 -6.252 -6.350 -2.225 1.00 0.26 C ATOM 307 CG GLU A 22 -7.086 -5.752 -3.345 1.00 0.35 C ATOM 308 CD GLU A 22 -7.793 -6.803 -4.167 1.00 0.92 C ATOM 309 OE1 GLU A 22 -8.761 -7.397 -3.649 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.396 -7.033 -5.325 1.00 1.28 O ATOM 0 H GLU A 22 -5.591 -8.603 -3.408 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.323 -5.969 -3.097 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.789 -7.202 -1.808 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.157 -5.612 -1.429 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.824 -5.071 -2.920 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.443 -5.159 -3.995 1.00 0.35 H new ATOM 315 N VAL A 23 -3.625 -6.350 -0.592 1.00 0.16 N ATOM 316 CA VAL A 23 -3.011 -6.698 0.680 1.00 0.17 C ATOM 317 C VAL A 23 -3.700 -5.979 1.826 1.00 0.16 C ATOM 318 O VAL A 23 -4.335 -4.939 1.638 1.00 0.21 O ATOM 319 CB VAL A 23 -1.495 -6.399 0.722 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.719 -7.423 -0.092 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.206 -4.993 0.226 1.00 0.20 C ATOM 0 H VAL A 23 -3.657 -5.350 -0.790 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.136 -7.775 0.790 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.168 -6.468 1.759 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.345 -7.192 -0.048 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -0.892 -8.419 0.316 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.054 -7.393 -1.129 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.133 -4.807 0.265 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.555 -4.891 -0.802 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.723 -4.271 0.858 1.00 0.20 H new ATOM 331 N THR A 24 -3.579 -6.551 3.006 1.00 0.18 N ATOM 332 CA THR A 24 -4.181 -5.994 4.199 1.00 0.20 C ATOM 333 C THR A 24 -3.182 -5.101 4.925 1.00 0.25 C ATOM 334 O THR A 24 -2.050 -5.506 5.192 1.00 0.36 O ATOM 335 CB THR A 24 -4.666 -7.119 5.135 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.667 -7.902 4.469 1.00 0.31 O ATOM 337 CG2 THR A 24 -5.228 -6.554 6.429 1.00 0.29 C ATOM 0 H THR A 24 -3.061 -7.415 3.165 1.00 0.18 H new ATOM 0 HA THR A 24 -5.041 -5.393 3.904 1.00 0.20 H new ATOM 0 HB THR A 24 -3.812 -7.749 5.384 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.261 -8.721 4.116 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.562 -7.371 7.068 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.454 -5.984 6.943 1.00 0.29 H new ATOM 0 HG23 THR A 24 -6.072 -5.901 6.205 1.00 0.29 H new ATOM 345 N MET A 25 -3.604 -3.886 5.230 1.00 0.24 N ATOM 346 CA MET A 25 -2.744 -2.922 5.904 1.00 0.28 C ATOM 347 C MET A 25 -3.444 -2.364 7.132 1.00 0.21 C ATOM 348 O MET A 25 -4.674 -2.340 7.196 1.00 0.28 O ATOM 349 CB MET A 25 -2.367 -1.764 4.967 1.00 0.37 C ATOM 350 CG MET A 25 -3.557 -0.928 4.514 1.00 0.38 C ATOM 351 SD MET A 25 -3.079 0.632 3.737 1.00 0.60 S ATOM 352 CE MET A 25 -1.863 0.080 2.545 1.00 1.10 C ATOM 0 H MET A 25 -4.541 -3.540 5.022 1.00 0.24 H new ATOM 0 HA MET A 25 -1.833 -3.441 6.203 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.652 -1.116 5.474 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.864 -2.168 4.089 1.00 0.37 H new ATOM 0 HG2 MET A 25 -4.154 -1.509 3.810 1.00 0.38 H new ATOM 0 HG3 MET A 25 -4.193 -0.718 5.374 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.417 0.945 2.054 1.00 1.10 H new ATOM 0 HE2 MET A 25 -1.086 -0.489 3.055 1.00 1.10 H new ATOM 0 HE3 MET A 25 -2.345 -0.552 1.799 1.00 1.10 H new ATOM 360 N LYS A 26 -2.657 -1.926 8.099 1.00 0.24 N ATOM 361 CA LYS A 26 -3.200 -1.280 9.285 1.00 0.24 C ATOM 362 C LYS A 26 -2.618 0.115 9.415 1.00 0.14 C ATOM 363 O LYS A 26 -1.507 0.378 8.952 1.00 0.17 O ATOM 364 CB LYS A 26 -2.924 -2.081 10.574 1.00 0.42 C ATOM 365 CG LYS A 26 -3.820 -3.297 10.776 1.00 0.72 C ATOM 366 CD LYS A 26 -3.506 -4.424 9.805 1.00 0.82 C ATOM 367 CE LYS A 26 -4.437 -5.611 10.013 1.00 1.86 C ATOM 368 NZ LYS A 26 -5.850 -5.277 9.688 1.00 2.97 N ATOM 0 H LYS A 26 -1.640 -2.005 8.088 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.282 -1.230 9.162 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.885 -2.411 10.565 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -3.040 -1.416 11.430 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -3.707 -3.661 11.797 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -4.862 -3.000 10.657 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -3.599 -4.061 8.781 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -2.472 -4.743 9.937 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -4.109 -6.442 9.389 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -4.373 -5.945 11.049 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -6.439 -5.398 10.536 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -5.908 -4.290 9.365 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -6.192 -5.909 8.936 1.00 2.97 H new ATOM 378 N LYS A 27 -3.384 1.009 10.021 1.00 0.17 N ATOM 379 CA LYS A 27 -2.922 2.365 10.285 1.00 0.21 C ATOM 380 C LYS A 27 -1.608 2.330 11.064 1.00 0.18 C ATOM 381 O LYS A 27 -1.510 1.681 12.109 1.00 0.24 O ATOM 382 CB LYS A 27 -4.004 3.142 11.058 1.00 0.34 C ATOM 383 CG LYS A 27 -3.500 4.330 11.876 1.00 0.76 C ATOM 384 CD LYS A 27 -2.841 5.404 11.021 1.00 1.95 C ATOM 385 CE LYS A 27 -2.445 6.603 11.866 1.00 2.75 C ATOM 386 NZ LYS A 27 -1.633 7.589 11.108 1.00 3.98 N ATOM 0 H LYS A 27 -4.334 0.819 10.341 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.740 2.876 9.340 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.747 3.502 10.346 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.514 2.451 11.729 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.335 4.769 12.421 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.785 3.976 12.619 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -1.959 4.993 10.530 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -3.526 5.719 10.234 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.344 7.091 12.243 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -1.880 6.262 12.733 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -1.489 8.440 11.689 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -0.711 7.171 10.872 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -2.130 7.848 10.232 1.00 3.98 H new ATOM 396 N GLY A 28 -0.597 3.002 10.532 1.00 0.21 N ATOM 397 CA GLY A 28 0.685 3.062 11.204 1.00 0.26 C ATOM 398 C GLY A 28 1.768 2.311 10.460 1.00 0.25 C ATOM 399 O GLY A 28 2.947 2.421 10.797 1.00 0.40 O ATOM 0 H GLY A 28 -0.642 3.507 9.647 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.983 4.104 11.317 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.585 2.648 12.207 1.00 0.26 H new ATOM 403 N ASP A 29 1.372 1.541 9.454 1.00 0.23 N ATOM 404 CA ASP A 29 2.325 0.795 8.644 1.00 0.24 C ATOM 405 C ASP A 29 2.860 1.667 7.525 1.00 0.20 C ATOM 406 O ASP A 29 2.140 2.505 6.972 1.00 0.20 O ATOM 407 CB ASP A 29 1.690 -0.463 8.045 1.00 0.29 C ATOM 408 CG ASP A 29 1.554 -1.594 9.046 1.00 0.66 C ATOM 409 OD1 ASP A 29 2.577 -2.224 9.380 1.00 1.08 O ATOM 410 OD2 ASP A 29 0.424 -1.845 9.520 1.00 1.39 O ATOM 0 H ASP A 29 0.397 1.417 9.180 1.00 0.23 H new ATOM 0 HA ASP A 29 3.142 0.492 9.298 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.705 -0.213 7.651 1.00 0.29 H new ATOM 0 HB3 ASP A 29 2.293 -0.802 7.203 1.00 0.29 H new ATOM 414 N ILE A 30 4.126 1.478 7.206 1.00 0.22 N ATOM 415 CA ILE A 30 4.747 2.185 6.101 1.00 0.20 C ATOM 416 C ILE A 30 4.822 1.266 4.894 1.00 0.21 C ATOM 417 O ILE A 30 5.439 0.196 4.939 1.00 0.28 O ATOM 418 CB ILE A 30 6.165 2.720 6.462 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.090 3.946 7.391 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.947 3.078 5.205 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.447 3.683 8.735 1.00 0.28 C ATOM 0 H ILE A 30 4.748 0.837 7.699 1.00 0.22 H new ATOM 0 HA ILE A 30 4.130 3.054 5.871 1.00 0.20 H new ATOM 0 HB ILE A 30 6.683 1.920 6.990 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.099 4.323 7.554 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.533 4.735 6.885 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.933 3.449 5.483 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.056 2.192 4.579 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.412 3.850 4.651 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.438 4.602 9.320 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.424 3.337 8.587 1.00 0.28 H new ATOM 0 HD13 ILE A 30 6.015 2.920 9.267 1.00 0.28 H new ATOM 432 N LEU A 31 4.160 1.675 3.831 1.00 0.18 N ATOM 433 CA LEU A 31 4.060 0.869 2.631 1.00 0.25 C ATOM 434 C LEU A 31 5.049 1.335 1.581 1.00 0.17 C ATOM 435 O LEU A 31 5.364 2.523 1.485 1.00 0.17 O ATOM 436 CB LEU A 31 2.644 0.940 2.052 1.00 0.40 C ATOM 437 CG LEU A 31 1.607 -0.004 2.668 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.950 -1.435 2.334 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.491 0.192 4.173 1.00 0.38 C ATOM 0 H LEU A 31 3.678 2.572 3.774 1.00 0.18 H new ATOM 0 HA LEU A 31 4.290 -0.161 2.905 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.282 1.962 2.160 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.701 0.734 0.983 1.00 0.40 H new ATOM 0 HG LEU A 31 0.634 0.235 2.239 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.208 -2.100 2.776 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.955 -1.565 1.252 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.935 -1.676 2.733 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.746 -0.495 4.573 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.455 -0.006 4.641 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.189 1.218 4.384 1.00 0.38 H new ATOM 450 N THR A 32 5.540 0.391 0.807 1.00 0.18 N ATOM 451 CA THR A 32 6.380 0.698 -0.331 1.00 0.17 C ATOM 452 C THR A 32 5.515 0.793 -1.580 1.00 0.15 C ATOM 453 O THR A 32 4.770 -0.135 -1.884 1.00 0.23 O ATOM 454 CB THR A 32 7.451 -0.387 -0.545 1.00 0.24 C ATOM 455 OG1 THR A 32 8.110 -0.686 0.693 1.00 0.37 O ATOM 456 CG2 THR A 32 8.475 0.078 -1.565 1.00 0.27 C ATOM 0 H THR A 32 5.370 -0.605 0.947 1.00 0.18 H new ATOM 0 HA THR A 32 6.882 1.646 -0.139 1.00 0.17 H new ATOM 0 HB THR A 32 6.960 -1.287 -0.916 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.455 -1.603 0.667 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.226 -0.699 -1.707 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.978 0.279 -2.514 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.957 0.988 -1.208 1.00 0.27 H new ATOM 464 N LEU A 33 5.590 1.907 -2.291 1.00 0.15 N ATOM 465 CA LEU A 33 4.795 2.073 -3.497 1.00 0.17 C ATOM 466 C LEU A 33 5.425 1.340 -4.664 1.00 0.18 C ATOM 467 O LEU A 33 6.570 1.598 -5.040 1.00 0.26 O ATOM 468 CB LEU A 33 4.590 3.547 -3.842 1.00 0.22 C ATOM 469 CG LEU A 33 3.240 4.124 -3.415 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.129 5.583 -3.817 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.094 3.325 -4.019 1.00 0.23 C ATOM 0 H LEU A 33 6.186 2.701 -2.058 1.00 0.15 H new ATOM 0 HA LEU A 33 3.815 1.639 -3.300 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.383 4.129 -3.372 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.698 3.672 -4.919 1.00 0.22 H new ATOM 0 HG LEU A 33 3.174 4.056 -2.329 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.161 5.974 -3.504 1.00 0.23 H new ATOM 0 HD12 LEU A 33 3.924 6.154 -3.337 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.223 5.670 -4.899 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.144 3.754 -3.701 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.161 3.358 -5.106 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.155 2.290 -3.683 1.00 0.23 H new ATOM 482 N LEU A 34 4.670 0.413 -5.222 1.00 0.17 N ATOM 483 CA LEU A 34 5.135 -0.382 -6.343 1.00 0.18 C ATOM 484 C LEU A 34 4.537 0.144 -7.637 1.00 0.21 C ATOM 485 O LEU A 34 5.250 0.406 -8.606 1.00 0.27 O ATOM 486 CB LEU A 34 4.733 -1.844 -6.141 1.00 0.18 C ATOM 487 CG LEU A 34 5.091 -2.430 -4.777 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.622 -3.870 -4.677 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.585 -2.337 -4.524 1.00 0.20 C ATOM 0 H LEU A 34 3.723 0.191 -4.914 1.00 0.17 H new ATOM 0 HA LEU A 34 6.221 -0.313 -6.402 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.656 -1.932 -6.286 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.209 -2.446 -6.915 1.00 0.18 H new ATOM 0 HG LEU A 34 4.580 -1.846 -4.011 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.886 -4.271 -3.698 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.540 -3.910 -4.806 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.103 -4.464 -5.454 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.816 -2.761 -3.546 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.120 -2.892 -5.295 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.894 -1.292 -4.549 1.00 0.20 H new ATOM 500 N ASN A 35 3.223 0.313 -7.632 1.00 0.24 N ATOM 501 CA ASN A 35 2.502 0.753 -8.814 1.00 0.27 C ATOM 502 C ASN A 35 1.433 1.763 -8.427 1.00 0.22 C ATOM 503 O ASN A 35 0.540 1.457 -7.639 1.00 0.25 O ATOM 504 CB ASN A 35 1.860 -0.449 -9.505 1.00 0.35 C ATOM 505 CG ASN A 35 1.377 -0.143 -10.905 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.257 0.328 -11.103 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.212 -0.436 -11.884 1.00 0.82 N ATOM 0 H ASN A 35 2.633 0.151 -6.816 1.00 0.24 H new ATOM 0 HA ASN A 35 3.202 1.228 -9.502 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.582 -1.264 -9.547 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.019 -0.798 -8.906 1.00 0.35 H new ATOM 0 HD21 ASN A 35 1.939 -0.274 -12.853 1.00 0.82 H new ATOM 0 HD22 ASN A 35 3.131 -0.825 -11.671 1.00 0.82 H new ATOM 513 N SER A 36 1.530 2.959 -8.978 1.00 0.23 N ATOM 514 CA SER A 36 0.592 4.022 -8.668 1.00 0.22 C ATOM 515 C SER A 36 0.070 4.665 -9.949 1.00 0.26 C ATOM 516 O SER A 36 -0.354 5.822 -9.952 1.00 0.31 O ATOM 517 CB SER A 36 1.273 5.062 -7.774 1.00 0.29 C ATOM 518 OG SER A 36 2.548 5.417 -8.286 1.00 0.64 O ATOM 0 H SER A 36 2.254 3.220 -9.647 1.00 0.23 H new ATOM 0 HA SER A 36 -0.260 3.603 -8.134 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.646 5.951 -7.702 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.380 4.665 -6.765 1.00 0.29 H new ATOM 0 HG SER A 36 2.962 6.083 -7.699 1.00 0.64 H new ATOM 523 N THR A 37 0.077 3.896 -11.038 1.00 0.28 N ATOM 524 CA THR A 37 -0.402 4.391 -12.328 1.00 0.35 C ATOM 525 C THR A 37 -1.934 4.454 -12.342 1.00 0.30 C ATOM 526 O THR A 37 -2.547 4.918 -13.303 1.00 0.36 O ATOM 527 CB THR A 37 0.103 3.508 -13.495 1.00 0.44 C ATOM 528 OG1 THR A 37 -0.104 4.166 -14.751 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.602 2.161 -13.518 1.00 0.46 C ATOM 0 H THR A 37 0.408 2.931 -11.053 1.00 0.28 H new ATOM 0 HA THR A 37 -0.002 5.396 -12.466 1.00 0.35 H new ATOM 0 HB THR A 37 1.169 3.344 -13.338 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.983 4.600 -14.752 1.00 0.54 H new ATOM 0 HG21 THR A 37 -0.224 1.566 -14.350 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.414 1.636 -12.581 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.674 2.314 -13.640 1.00 0.46 H new ATOM 537 N ASN A 38 -2.534 3.975 -11.261 1.00 0.25 N ATOM 538 CA ASN A 38 -3.972 4.031 -11.075 1.00 0.25 C ATOM 539 C ASN A 38 -4.277 5.081 -10.015 1.00 0.27 C ATOM 540 O ASN A 38 -3.463 5.315 -9.128 1.00 0.39 O ATOM 541 CB ASN A 38 -4.491 2.653 -10.647 1.00 0.30 C ATOM 542 CG ASN A 38 -6.008 2.514 -10.710 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.751 3.480 -10.546 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.477 1.297 -10.934 1.00 0.32 N ATOM 0 H ASN A 38 -2.033 3.536 -10.488 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.469 4.303 -12.006 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -4.040 1.892 -11.284 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -4.160 2.452 -9.628 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.484 1.138 -10.975 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.832 0.518 -11.066 1.00 0.32 H new ATOM 550 N LYS A 39 -5.424 5.726 -10.109 1.00 0.26 N ATOM 551 CA LYS A 39 -5.763 6.791 -9.179 1.00 0.32 C ATOM 552 C LYS A 39 -6.682 6.291 -8.064 1.00 0.29 C ATOM 553 O LYS A 39 -6.838 6.954 -7.041 1.00 0.38 O ATOM 554 CB LYS A 39 -6.400 7.979 -9.918 1.00 0.47 C ATOM 555 CG LYS A 39 -7.836 7.757 -10.404 1.00 1.09 C ATOM 556 CD LYS A 39 -7.942 6.642 -11.435 1.00 1.58 C ATOM 557 CE LYS A 39 -9.346 6.555 -12.010 1.00 2.48 C ATOM 558 NZ LYS A 39 -9.653 5.204 -12.542 1.00 3.29 N ATOM 0 H LYS A 39 -6.135 5.534 -10.815 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.837 7.131 -8.716 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.388 8.845 -9.256 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.778 8.226 -10.778 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -8.471 7.519 -9.551 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.216 8.683 -10.836 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -7.227 6.818 -12.239 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -7.676 5.691 -10.974 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -10.070 6.812 -11.236 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -9.456 7.291 -12.807 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -10.511 5.248 -13.128 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -8.856 4.869 -13.120 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -9.808 4.546 -11.751 1.00 3.29 H new ATOM 568 N ASP A 40 -7.287 5.124 -8.258 1.00 0.25 N ATOM 569 CA ASP A 40 -8.184 4.562 -7.251 1.00 0.26 C ATOM 570 C ASP A 40 -7.439 3.542 -6.399 1.00 0.19 C ATOM 571 O ASP A 40 -7.680 3.413 -5.195 1.00 0.21 O ATOM 572 CB ASP A 40 -9.388 3.865 -7.899 1.00 0.33 C ATOM 573 CG ASP A 40 -9.985 4.618 -9.070 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.482 5.745 -8.852 1.00 1.08 O ATOM 575 OD2 ASP A 40 -9.947 4.107 -10.208 1.00 1.47 O ATOM 0 H ASP A 40 -7.175 4.552 -9.095 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.540 5.387 -6.634 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.082 2.875 -8.236 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -10.160 3.720 -7.143 1.00 0.33 H new ATOM 579 N TRP A 41 -6.523 2.824 -7.037 1.00 0.15 N ATOM 580 CA TRP A 41 -5.829 1.709 -6.400 1.00 0.13 C ATOM 581 C TRP A 41 -4.322 1.818 -6.583 1.00 0.12 C ATOM 582 O TRP A 41 -3.840 2.056 -7.690 1.00 0.15 O ATOM 583 CB TRP A 41 -6.313 0.381 -6.984 1.00 0.16 C ATOM 584 CG TRP A 41 -7.758 0.096 -6.707 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.822 0.409 -7.500 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.293 -0.555 -5.550 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.991 -0.007 -6.905 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.691 -0.602 -5.708 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.727 -1.102 -4.399 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.527 -1.172 -4.754 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.558 -1.667 -3.454 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.947 -1.699 -3.636 1.00 0.26 C ATOM 0 H TRP A 41 -6.241 2.995 -8.002 1.00 0.15 H new ATOM 0 HA TRP A 41 -6.054 1.746 -5.334 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.153 0.388 -8.062 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.707 -0.428 -6.577 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.757 0.910 -8.455 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.928 0.109 -7.292 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.657 -1.084 -4.250 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.598 -1.197 -4.893 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.130 -2.092 -2.558 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.571 -2.149 -2.878 1.00 0.26 H new ATOM 602 N TRP A 42 -3.586 1.641 -5.496 1.00 0.10 N ATOM 603 CA TRP A 42 -2.133 1.650 -5.541 1.00 0.11 C ATOM 604 C TRP A 42 -1.584 0.307 -5.077 1.00 0.12 C ATOM 605 O TRP A 42 -1.941 -0.177 -4.007 1.00 0.17 O ATOM 606 CB TRP A 42 -1.573 2.777 -4.660 1.00 0.12 C ATOM 607 CG TRP A 42 -1.693 4.139 -5.275 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.278 4.443 -6.465 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.216 5.380 -4.741 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.184 5.785 -6.715 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.544 6.388 -5.667 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.552 5.741 -3.575 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.220 7.724 -5.460 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.233 7.068 -3.367 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.570 8.046 -4.304 1.00 0.26 C ATOM 0 H TRP A 42 -3.976 1.488 -4.566 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.822 1.825 -6.571 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.096 2.773 -3.704 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.523 2.574 -4.450 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.750 3.726 -7.120 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.534 6.259 -7.548 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.289 4.993 -2.841 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.474 8.480 -6.188 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.286 7.354 -2.464 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.312 9.077 -4.111 1.00 0.26 H new ATOM 625 N LYS A 43 -0.730 -0.305 -5.887 1.00 0.14 N ATOM 626 CA LYS A 43 -0.113 -1.567 -5.511 1.00 0.17 C ATOM 627 C LYS A 43 1.096 -1.292 -4.629 1.00 0.13 C ATOM 628 O LYS A 43 2.032 -0.602 -5.041 1.00 0.16 O ATOM 629 CB LYS A 43 0.298 -2.382 -6.746 1.00 0.27 C ATOM 630 CG LYS A 43 0.888 -3.745 -6.396 1.00 0.29 C ATOM 631 CD LYS A 43 1.146 -4.624 -7.625 1.00 0.47 C ATOM 632 CE LYS A 43 1.618 -3.848 -8.854 1.00 0.94 C ATOM 633 NZ LYS A 43 1.837 -4.754 -10.012 1.00 1.75 N ATOM 0 H LYS A 43 -0.451 0.050 -6.802 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.843 -2.159 -4.959 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.573 -2.523 -7.386 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.028 -1.814 -7.322 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.824 -3.601 -5.857 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.209 -4.265 -5.721 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.895 -5.375 -7.372 1.00 0.47 H new ATOM 0 HD3 LYS A 43 0.230 -5.159 -7.875 1.00 0.47 H new ATOM 0 HE2 LYS A 43 0.878 -3.092 -9.116 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.543 -3.321 -8.621 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.157 -4.199 -10.831 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 2.561 -5.460 -9.768 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 0.947 -5.238 -10.248 1.00 1.75 H new ATOM 643 N VAL A 44 1.063 -1.818 -3.415 1.00 0.13 N ATOM 644 CA VAL A 44 2.087 -1.534 -2.425 1.00 0.12 C ATOM 645 C VAL A 44 2.688 -2.811 -1.844 1.00 0.12 C ATOM 646 O VAL A 44 2.131 -3.901 -1.982 1.00 0.16 O ATOM 647 CB VAL A 44 1.530 -0.675 -1.271 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.183 0.725 -1.752 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.312 -1.339 -0.650 1.00 0.17 C ATOM 0 H VAL A 44 0.331 -2.449 -3.091 1.00 0.13 H new ATOM 0 HA VAL A 44 2.869 -0.981 -2.945 1.00 0.12 H new ATOM 0 HB VAL A 44 2.306 -0.590 -0.510 1.00 0.14 H new ATOM 0 HG11 VAL A 44 0.793 1.310 -0.919 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.078 1.207 -2.145 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.429 0.664 -2.537 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -0.066 -0.718 0.162 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.463 -1.458 -1.407 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.591 -2.317 -0.259 1.00 0.17 H new ATOM 659 N GLU A 45 3.830 -2.647 -1.195 1.00 0.16 N ATOM 660 CA GLU A 45 4.575 -3.746 -0.599 1.00 0.24 C ATOM 661 C GLU A 45 4.518 -3.667 0.926 1.00 0.25 C ATOM 662 O GLU A 45 4.925 -2.660 1.514 1.00 0.27 O ATOM 663 CB GLU A 45 6.028 -3.656 -1.076 1.00 0.39 C ATOM 664 CG GLU A 45 6.976 -4.663 -0.449 1.00 0.58 C ATOM 665 CD GLU A 45 8.424 -4.278 -0.684 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.977 -3.517 0.141 1.00 1.06 O ATOM 667 OE2 GLU A 45 9.002 -4.703 -1.706 1.00 0.94 O ATOM 0 H GLU A 45 4.271 -1.737 -1.066 1.00 0.16 H new ATOM 0 HA GLU A 45 4.137 -4.696 -0.903 1.00 0.24 H new ATOM 0 HB2 GLU A 45 6.048 -3.787 -2.158 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.400 -2.653 -0.870 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.784 -4.728 0.622 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.788 -5.652 -0.867 1.00 0.58 H new ATOM 672 N VAL A 46 4.004 -4.715 1.561 1.00 0.29 N ATOM 673 CA VAL A 46 3.982 -4.791 3.020 1.00 0.36 C ATOM 674 C VAL A 46 4.700 -6.026 3.504 1.00 0.47 C ATOM 675 O VAL A 46 4.214 -7.142 3.296 1.00 0.62 O ATOM 676 CB VAL A 46 2.566 -4.844 3.629 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.379 -3.712 4.624 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.487 -4.835 2.564 1.00 0.40 C ATOM 0 H VAL A 46 3.597 -5.523 1.090 1.00 0.29 H new ATOM 0 HA VAL A 46 4.471 -3.873 3.344 1.00 0.36 H new ATOM 0 HB VAL A 46 2.466 -5.790 4.161 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.375 -3.761 5.046 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.114 -3.805 5.423 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.513 -2.756 4.117 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.507 -4.873 3.039 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.568 -3.923 1.972 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.610 -5.702 1.914 1.00 0.40 H new ATOM 688 N ASN A 47 5.849 -5.818 4.137 1.00 0.64 N ATOM 689 CA ASN A 47 6.579 -6.878 4.842 1.00 0.80 C ATOM 690 C ASN A 47 7.215 -7.887 3.881 1.00 0.79 C ATOM 691 O ASN A 47 8.411 -8.163 3.957 1.00 1.08 O ATOM 692 CB ASN A 47 5.638 -7.589 5.830 1.00 0.94 C ATOM 693 CG ASN A 47 4.991 -6.620 6.811 1.00 1.34 C ATOM 694 OD1 ASN A 47 5.610 -5.645 7.241 1.00 2.23 O ATOM 695 ND2 ASN A 47 3.730 -6.864 7.153 1.00 1.20 N ATOM 0 H ASN A 47 6.307 -4.907 4.179 1.00 0.64 H new ATOM 0 HA ASN A 47 7.396 -6.409 5.390 1.00 0.80 H new ATOM 0 HB2 ASN A 47 4.860 -8.113 5.274 1.00 0.94 H new ATOM 0 HB3 ASN A 47 6.198 -8.343 6.383 1.00 0.94 H new ATOM 0 HD21 ASN A 47 3.244 -6.234 7.791 1.00 1.20 H new ATOM 0 HD22 ASN A 47 3.249 -7.681 6.777 1.00 1.20 H new ATOM 701 N ASP A 48 6.407 -8.415 2.975 1.00 0.75 N ATOM 702 CA ASP A 48 6.833 -9.447 2.033 1.00 0.75 C ATOM 703 C ASP A 48 5.813 -9.579 0.906 1.00 0.61 C ATOM 704 O ASP A 48 6.091 -10.173 -0.134 1.00 0.73 O ATOM 705 CB ASP A 48 6.983 -10.800 2.751 1.00 0.89 C ATOM 706 CG ASP A 48 7.522 -11.897 1.851 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.756 -12.002 1.713 1.00 2.20 O ATOM 708 OD2 ASP A 48 6.715 -12.639 1.253 1.00 2.11 O ATOM 0 H ASP A 48 5.430 -8.140 2.869 1.00 0.75 H new ATOM 0 HA ASP A 48 7.798 -9.157 1.616 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.650 -10.679 3.605 1.00 0.89 H new ATOM 0 HB3 ASP A 48 6.013 -11.105 3.144 1.00 0.89 H new ATOM 712 N ARG A 49 4.630 -9.009 1.108 1.00 0.47 N ATOM 713 CA ARG A 49 3.530 -9.189 0.173 1.00 0.43 C ATOM 714 C ARG A 49 3.365 -7.956 -0.705 1.00 0.32 C ATOM 715 O ARG A 49 3.577 -6.830 -0.254 1.00 0.35 O ATOM 716 CB ARG A 49 2.224 -9.460 0.929 1.00 0.55 C ATOM 717 CG ARG A 49 2.233 -10.725 1.786 1.00 0.70 C ATOM 718 CD ARG A 49 2.315 -11.997 0.948 1.00 0.82 C ATOM 719 NE ARG A 49 3.684 -12.328 0.544 1.00 1.03 N ATOM 720 CZ ARG A 49 3.986 -13.122 -0.490 1.00 1.69 C ATOM 721 NH1 ARG A 49 3.025 -13.599 -1.278 1.00 2.15 N ATOM 722 NH2 ARG A 49 5.249 -13.422 -0.745 1.00 2.06 N ATOM 0 H ARG A 49 4.410 -8.419 1.911 1.00 0.47 H new ATOM 0 HA ARG A 49 3.761 -10.046 -0.460 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.007 -8.605 1.569 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.411 -9.532 0.207 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.080 -10.690 2.471 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.330 -10.753 2.396 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.899 -12.828 1.517 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.697 -11.880 0.058 1.00 0.82 H new ATOM 0 HE ARG A 49 4.453 -11.929 1.083 1.00 1.03 H new ATOM 0 HH11 ARG A 49 2.050 -13.360 -1.096 1.00 2.15 H new ATOM 0 HH12 ARG A 49 3.263 -14.204 -2.064 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.991 -13.048 -0.154 1.00 2.06 H new ATOM 0 HH22 ARG A 49 5.480 -14.027 -1.533 1.00 2.06 H new ATOM 733 N GLN A 50 2.985 -8.178 -1.953 1.00 0.29 N ATOM 734 CA GLN A 50 2.757 -7.088 -2.890 1.00 0.25 C ATOM 735 C GLN A 50 1.307 -7.103 -3.352 1.00 0.23 C ATOM 736 O GLN A 50 0.886 -8.018 -4.063 1.00 0.38 O ATOM 737 CB GLN A 50 3.677 -7.218 -4.103 1.00 0.36 C ATOM 738 CG GLN A 50 5.159 -7.244 -3.771 1.00 0.44 C ATOM 739 CD GLN A 50 6.016 -7.348 -5.015 1.00 0.65 C ATOM 740 OE1 GLN A 50 7.150 -6.872 -5.048 1.00 1.43 O ATOM 741 NE2 GLN A 50 5.471 -7.965 -6.049 1.00 1.40 N ATOM 0 H GLN A 50 2.827 -9.107 -2.343 1.00 0.29 H new ATOM 0 HA GLN A 50 2.973 -6.147 -2.384 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.422 -8.132 -4.640 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.484 -6.386 -4.780 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.424 -6.340 -3.223 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.369 -8.088 -3.114 1.00 0.44 H new ATOM 0 HE21 GLN A 50 4.527 -8.345 -5.977 1.00 1.40 H new ATOM 0 HE22 GLN A 50 5.994 -8.061 -6.919 1.00 1.40 H new ATOM 748 N GLY A 51 0.542 -6.101 -2.952 1.00 0.15 N ATOM 749 CA GLY A 51 -0.864 -6.083 -3.285 1.00 0.17 C ATOM 750 C GLY A 51 -1.430 -4.687 -3.391 1.00 0.18 C ATOM 751 O GLY A 51 -0.842 -3.727 -2.901 1.00 0.30 O ATOM 0 H GLY A 51 0.868 -5.304 -2.405 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -1.014 -6.602 -4.232 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.418 -6.637 -2.527 1.00 0.17 H new ATOM 755 N PHE A 52 -2.577 -4.585 -4.035 1.00 0.12 N ATOM 756 CA PHE A 52 -3.251 -3.316 -4.242 1.00 0.12 C ATOM 757 C PHE A 52 -3.999 -2.868 -2.996 1.00 0.12 C ATOM 758 O PHE A 52 -4.519 -3.685 -2.232 1.00 0.11 O ATOM 759 CB PHE A 52 -4.233 -3.433 -5.411 1.00 0.12 C ATOM 760 CG PHE A 52 -3.566 -3.482 -6.756 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.100 -4.684 -7.265 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.408 -2.332 -7.511 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.492 -4.737 -8.505 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.800 -2.380 -8.750 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.324 -3.560 -9.240 1.00 0.15 C ATOM 0 H PHE A 52 -3.071 -5.384 -4.432 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.490 -2.569 -4.468 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.834 -4.333 -5.280 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.918 -2.585 -5.385 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.213 -5.589 -6.686 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.764 -1.388 -7.127 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.149 -5.681 -8.903 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.701 -1.477 -9.334 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.818 -3.585 -10.194 1.00 0.15 H new ATOM 774 N VAL A 53 -4.011 -1.561 -2.787 1.00 0.13 N ATOM 775 CA VAL A 53 -4.790 -0.940 -1.730 1.00 0.15 C ATOM 776 C VAL A 53 -5.419 0.350 -2.252 1.00 0.14 C ATOM 777 O VAL A 53 -4.985 0.886 -3.273 1.00 0.13 O ATOM 778 CB VAL A 53 -3.922 -0.617 -0.492 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.284 -1.878 0.062 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.863 0.419 -0.836 1.00 0.16 C ATOM 0 H VAL A 53 -3.477 -0.898 -3.350 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.563 -1.646 -1.427 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.569 -0.199 0.279 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.678 -1.627 0.932 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -4.063 -2.582 0.353 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.652 -2.332 -0.701 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.263 0.633 0.048 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.220 0.033 -1.627 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.347 1.335 -1.176 1.00 0.16 H new ATOM 790 N PRO A 54 -6.463 0.852 -1.581 1.00 0.15 N ATOM 791 CA PRO A 54 -7.091 2.125 -1.937 1.00 0.13 C ATOM 792 C PRO A 54 -6.107 3.283 -1.853 1.00 0.12 C ATOM 793 O PRO A 54 -5.470 3.492 -0.820 1.00 0.12 O ATOM 794 CB PRO A 54 -8.184 2.294 -0.880 1.00 0.14 C ATOM 795 CG PRO A 54 -8.450 0.918 -0.388 1.00 0.18 C ATOM 796 CD PRO A 54 -7.128 0.213 -0.439 1.00 0.19 C ATOM 0 HA PRO A 54 -7.465 2.123 -2.961 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.855 2.947 -0.071 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.081 2.742 -1.307 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.848 0.934 0.627 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.188 0.414 -1.012 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.563 0.345 0.484 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.247 -0.860 -0.589 1.00 0.19 H new ATOM 801 N ALA A 55 -5.998 4.044 -2.932 1.00 0.13 N ATOM 802 CA ALA A 55 -5.106 5.196 -2.966 1.00 0.13 C ATOM 803 C ALA A 55 -5.560 6.266 -1.971 1.00 0.14 C ATOM 804 O ALA A 55 -4.780 7.124 -1.562 1.00 0.18 O ATOM 805 CB ALA A 55 -5.051 5.776 -4.366 1.00 0.15 C ATOM 0 H ALA A 55 -6.516 3.885 -3.796 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.108 4.863 -2.681 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.381 6.636 -4.378 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.682 5.020 -5.059 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.050 6.090 -4.669 1.00 0.15 H new ATOM 811 N ALA A 56 -6.830 6.198 -1.577 1.00 0.12 N ATOM 812 CA ALA A 56 -7.395 7.144 -0.623 1.00 0.13 C ATOM 813 C ALA A 56 -7.076 6.737 0.812 1.00 0.13 C ATOM 814 O ALA A 56 -7.445 7.425 1.762 1.00 0.20 O ATOM 815 CB ALA A 56 -8.902 7.247 -0.818 1.00 0.16 C ATOM 0 H ALA A 56 -7.489 5.493 -1.907 1.00 0.12 H new ATOM 0 HA ALA A 56 -6.944 8.119 -0.805 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.314 7.956 -0.100 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.115 7.590 -1.830 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.357 6.269 -0.663 1.00 0.16 H new ATOM 821 N TYR A 57 -6.388 5.612 0.966 1.00 0.10 N ATOM 822 CA TYR A 57 -6.065 5.090 2.293 1.00 0.10 C ATOM 823 C TYR A 57 -4.592 5.272 2.610 1.00 0.12 C ATOM 824 O TYR A 57 -4.132 4.926 3.696 1.00 0.15 O ATOM 825 CB TYR A 57 -6.421 3.604 2.398 1.00 0.10 C ATOM 826 CG TYR A 57 -7.875 3.330 2.697 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.886 3.863 1.905 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.241 2.535 3.776 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.215 3.616 2.181 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.566 2.281 4.059 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.550 2.823 3.258 1.00 0.17 C ATOM 832 OH TYR A 57 -11.874 2.569 3.537 1.00 0.22 O ATOM 0 H TYR A 57 -6.043 5.044 0.193 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.657 5.654 3.014 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.156 3.113 1.462 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.811 3.151 3.179 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.626 4.481 1.059 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.473 2.108 4.405 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -10.988 4.041 1.558 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.832 1.661 4.903 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.937 1.993 4.327 1.00 0.22 H new ATOM 841 N VAL A 58 -3.862 5.834 1.668 1.00 0.15 N ATOM 842 CA VAL A 58 -2.422 5.914 1.780 1.00 0.17 C ATOM 843 C VAL A 58 -1.939 7.340 1.496 1.00 0.23 C ATOM 844 O VAL A 58 -2.550 8.064 0.708 1.00 0.30 O ATOM 845 CB VAL A 58 -1.777 4.886 0.818 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.906 5.547 -0.231 1.00 0.26 C ATOM 847 CG2 VAL A 58 -0.992 3.837 1.588 1.00 0.19 C ATOM 0 H VAL A 58 -4.244 6.242 0.815 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.118 5.670 2.798 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.593 4.391 0.291 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.477 4.784 -0.881 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.510 6.233 -0.826 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.104 6.100 0.258 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.550 3.128 0.889 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.202 4.322 2.161 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.661 3.308 2.267 1.00 0.19 H new ATOM 857 N LYS A 59 -0.867 7.747 2.165 1.00 0.23 N ATOM 858 CA LYS A 59 -0.317 9.089 1.994 1.00 0.29 C ATOM 859 C LYS A 59 1.140 9.032 1.580 1.00 0.22 C ATOM 860 O LYS A 59 1.927 8.287 2.161 1.00 0.19 O ATOM 861 CB LYS A 59 -0.413 9.890 3.296 1.00 0.40 C ATOM 862 CG LYS A 59 0.230 11.270 3.205 1.00 0.59 C ATOM 863 CD LYS A 59 0.664 11.794 4.566 1.00 0.75 C ATOM 864 CE LYS A 59 1.810 10.977 5.162 1.00 0.83 C ATOM 865 NZ LYS A 59 2.313 11.579 6.425 1.00 1.14 N ATOM 0 H LYS A 59 -0.359 7.167 2.833 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.903 9.576 1.215 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.462 10.003 3.568 1.00 0.40 H new ATOM 0 HB3 LYS A 59 0.065 9.326 4.097 1.00 0.40 H new ATOM 0 HG2 LYS A 59 1.095 11.223 2.543 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -0.476 11.969 2.757 1.00 0.59 H new ATOM 0 HD2 LYS A 59 0.974 12.835 4.471 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -0.186 11.776 5.248 1.00 0.75 H new ATOM 0 HE2 LYS A 59 1.471 9.959 5.354 1.00 0.83 H new ATOM 0 HE3 LYS A 59 2.624 10.911 4.440 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 3.090 10.999 6.801 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 2.660 12.541 6.237 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 1.542 11.619 7.122 1.00 1.14 H new ATOM 875 N LYS A 60 1.490 9.837 0.590 1.00 0.29 N ATOM 876 CA LYS A 60 2.874 9.993 0.178 1.00 0.28 C ATOM 877 C LYS A 60 3.712 10.535 1.318 1.00 0.28 C ATOM 878 O LYS A 60 3.445 11.619 1.835 1.00 0.32 O ATOM 879 CB LYS A 60 2.968 10.956 -1.003 1.00 0.35 C ATOM 880 CG LYS A 60 2.203 10.486 -2.217 1.00 0.65 C ATOM 881 CD LYS A 60 2.872 9.288 -2.867 1.00 0.52 C ATOM 882 CE LYS A 60 3.699 9.704 -4.078 1.00 1.02 C ATOM 883 NZ LYS A 60 4.837 10.592 -3.713 1.00 1.62 N ATOM 0 H LYS A 60 0.828 10.397 0.053 1.00 0.29 H new ATOM 0 HA LYS A 60 3.250 9.013 -0.114 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.590 11.932 -0.699 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.016 11.090 -1.271 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.185 10.223 -1.928 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.129 11.299 -2.939 1.00 0.65 H new ATOM 0 HD2 LYS A 60 3.513 8.788 -2.141 1.00 0.52 H new ATOM 0 HD3 LYS A 60 2.114 8.567 -3.172 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.082 8.813 -4.576 1.00 1.02 H new ATOM 0 HE3 LYS A 60 3.057 10.217 -4.794 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 5.358 10.860 -4.572 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.474 11.448 -3.247 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.476 10.089 -3.064 1.00 1.62 H new ATOM 893 N LEU A 61 4.712 9.776 1.724 1.00 0.32 N ATOM 894 CA LEU A 61 5.683 10.286 2.670 1.00 0.41 C ATOM 895 C LEU A 61 6.622 11.209 1.921 1.00 0.65 C ATOM 896 O LEU A 61 7.116 12.188 2.473 1.00 0.95 O ATOM 897 CB LEU A 61 6.442 9.143 3.349 1.00 0.39 C ATOM 898 CG LEU A 61 5.560 8.129 4.092 1.00 0.37 C ATOM 899 CD1 LEU A 61 6.406 7.035 4.708 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.724 8.802 5.170 1.00 0.46 C ATOM 0 H LEU A 61 4.872 8.816 1.418 1.00 0.32 H new ATOM 0 HA LEU A 61 5.181 10.838 3.464 1.00 0.41 H new ATOM 0 HB2 LEU A 61 7.022 8.613 2.593 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.154 9.569 4.056 1.00 0.39 H new ATOM 0 HG LEU A 61 4.883 7.688 3.360 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.762 6.327 5.230 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.956 6.515 3.924 1.00 0.50 H new ATOM 0 HD13 LEU A 61 7.110 7.474 5.415 1.00 0.50 H new ATOM 0 HD21 LEU A 61 4.112 8.055 5.675 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.382 9.282 5.894 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.078 9.552 4.714 1.00 0.46 H new ATOM 911 N ASP A 62 6.830 10.874 0.647 1.00 0.65 N ATOM 912 CA ASP A 62 7.496 11.750 -0.324 1.00 0.91 C ATOM 913 C ASP A 62 8.862 12.212 0.175 1.00 1.30 C ATOM 914 O ASP A 62 8.959 13.334 0.714 1.00 1.77 O ATOM 915 CB ASP A 62 6.602 12.958 -0.621 1.00 1.59 C ATOM 916 CG ASP A 62 6.867 13.564 -1.983 1.00 2.26 C ATOM 917 OD1 ASP A 62 6.404 13.003 -2.997 1.00 2.89 O ATOM 918 OD2 ASP A 62 7.572 14.594 -2.046 1.00 2.71 O ATOM 919 OXT ASP A 62 9.834 11.446 0.029 1.00 2.09 O ATOM 0 H ASP A 62 6.539 9.979 0.254 1.00 0.65 H new ATOM 0 HA ASP A 62 7.660 11.181 -1.239 1.00 0.91 H new ATOM 0 HB2 ASP A 62 5.557 12.654 -0.561 1.00 1.59 H new ATOM 0 HB3 ASP A 62 6.758 13.717 0.146 1.00 1.59 H new TER 923 ASP A 62