USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=13 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 Set 1.1: A 16 GLN : amide:sc= 0.778 K(o=2,f=-11!) USER MOD Set 1.2: A 24 THR OG1 : rot -72:sc= 1.24 USER MOD Set 2.1: A 4 THR OG1 : rot -58:sc= 0.0795 USER MOD Set 2.2: A 32 THR OG1 : rot 75:sc= -1.98! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 163:sc= 0.81 (180deg=0.0131) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= 1.92 (180deg=1.24) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 113:sc= 0.232 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= -8.06! (180deg=-8.06!) USER MOD Single : A 26 LYS NZ :NH3+ -114:sc= 0.818 (180deg=-0.393) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -1.8! C(o=-1.8!,f=-5.4!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -40:sc= 0.195 USER MOD Single : A 38 ASN : amide:sc= -0.117 K(o=-0.12,f=-9.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2 K(o=-2,f=-2.9) USER MOD Single : A 50 GLN : amide:sc= -0.991 K(o=-0.99,f=0) 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+ 178:sc= 1.24 (180deg=1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 18.528 -8.391 1.152 1.00 6.61 N ATOM 2 CA MET A 1 17.598 -9.343 1.799 1.00 6.45 C ATOM 3 C MET A 1 16.446 -8.593 2.460 1.00 5.72 C ATOM 4 O MET A 1 15.696 -9.161 3.252 1.00 6.03 O ATOM 5 CB MET A 1 18.334 -10.188 2.847 1.00 7.39 C ATOM 6 CG MET A 1 19.513 -10.983 2.301 1.00 7.93 C ATOM 7 SD MET A 1 20.913 -9.941 1.839 1.00 8.97 S ATOM 8 CE MET A 1 22.050 -11.162 1.195 1.00 9.50 C ATOM 0 H1 MET A 1 19.434 -8.865 0.962 1.00 6.61 H new ATOM 0 H2 MET A 1 18.117 -8.058 0.257 1.00 6.61 H new ATOM 0 H3 MET A 1 18.688 -7.579 1.782 1.00 6.61 H new ATOM 0 HA MET A 1 17.199 -10.004 1.030 1.00 6.45 H new ATOM 0 HB2 MET A 1 18.691 -9.531 3.640 1.00 7.39 H new ATOM 0 HB3 MET A 1 17.625 -10.880 3.301 1.00 7.39 H new ATOM 0 HG2 MET A 1 19.836 -11.705 3.051 1.00 7.93 H new ATOM 0 HG3 MET A 1 19.188 -11.552 1.430 1.00 7.93 H new ATOM 0 HE1 MET A 1 22.966 -10.670 0.868 1.00 9.50 H new ATOM 0 HE2 MET A 1 22.286 -11.886 1.974 1.00 9.50 H new ATOM 0 HE3 MET A 1 21.592 -11.675 0.349 1.00 9.50 H new ATOM 18 N ASP A 2 16.297 -7.319 2.115 1.00 5.02 N ATOM 19 CA ASP A 2 15.270 -6.474 2.708 1.00 4.47 C ATOM 20 C ASP A 2 14.709 -5.533 1.653 1.00 3.57 C ATOM 21 O ASP A 2 15.417 -5.151 0.721 1.00 3.73 O ATOM 22 CB ASP A 2 15.838 -5.666 3.883 1.00 5.07 C ATOM 23 CG ASP A 2 16.858 -4.627 3.450 1.00 5.46 C ATOM 24 OD1 ASP A 2 17.961 -5.014 3.009 1.00 5.85 O ATOM 25 OD2 ASP A 2 16.555 -3.417 3.537 1.00 5.73 O ATOM 0 H ASP A 2 16.879 -6.847 1.423 1.00 5.02 H new ATOM 0 HA ASP A 2 14.472 -7.112 3.087 1.00 4.47 H new ATOM 0 HB2 ASP A 2 15.020 -5.169 4.404 1.00 5.07 H new ATOM 0 HB3 ASP A 2 16.302 -6.348 4.595 1.00 5.07 H new ATOM 29 N GLU A 3 13.443 -5.175 1.795 1.00 3.15 N ATOM 30 CA GLU A 3 12.791 -4.295 0.843 1.00 2.82 C ATOM 31 C GLU A 3 12.277 -3.044 1.543 1.00 2.56 C ATOM 32 O GLU A 3 12.776 -2.677 2.610 1.00 2.98 O ATOM 33 CB GLU A 3 11.644 -5.022 0.138 1.00 3.39 C ATOM 34 CG GLU A 3 12.103 -5.983 -0.949 1.00 3.90 C ATOM 35 CD GLU A 3 12.943 -5.300 -2.009 1.00 4.43 C ATOM 36 OE1 GLU A 3 12.435 -4.372 -2.668 1.00 4.85 O ATOM 37 OE2 GLU A 3 14.121 -5.687 -2.187 1.00 4.86 O ATOM 0 H GLU A 3 12.846 -5.482 2.563 1.00 3.15 H new ATOM 0 HA GLU A 3 13.522 -3.997 0.092 1.00 2.82 H new ATOM 0 HB2 GLU A 3 11.067 -5.575 0.879 1.00 3.39 H new ATOM 0 HB3 GLU A 3 10.974 -4.283 -0.302 1.00 3.39 H new ATOM 0 HG2 GLU A 3 12.680 -6.790 -0.497 1.00 3.90 H new ATOM 0 HG3 GLU A 3 11.231 -6.439 -1.418 1.00 3.90 H new ATOM 42 N THR A 4 11.271 -2.409 0.942 1.00 2.30 N ATOM 43 CA THR A 4 10.750 -1.135 1.428 1.00 2.03 C ATOM 44 C THR A 4 11.839 -0.051 1.322 1.00 2.04 C ATOM 45 O THR A 4 11.891 0.899 2.103 1.00 2.25 O ATOM 46 CB THR A 4 10.233 -1.281 2.886 1.00 2.19 C ATOM 47 OG1 THR A 4 9.416 -2.458 2.993 1.00 2.73 O ATOM 48 CG2 THR A 4 9.414 -0.077 3.327 1.00 2.37 C ATOM 0 H THR A 4 10.798 -2.762 0.110 1.00 2.30 H new ATOM 0 HA THR A 4 9.906 -0.831 0.809 1.00 2.03 H new ATOM 0 HB THR A 4 11.107 -1.356 3.534 1.00 2.19 H new ATOM 0 HG1 THR A 4 8.671 -2.398 2.359 1.00 2.73 H new ATOM 0 HG21 THR A 4 9.074 -0.224 4.352 1.00 2.37 H new ATOM 0 HG22 THR A 4 10.030 0.821 3.274 1.00 2.37 H new ATOM 0 HG23 THR A 4 8.551 0.036 2.671 1.00 2.37 H new ATOM 56 N GLY A 5 12.701 -0.196 0.316 1.00 2.08 N ATOM 57 CA GLY A 5 13.789 0.745 0.123 1.00 2.26 C ATOM 58 C GLY A 5 13.537 1.740 -0.997 1.00 1.65 C ATOM 59 O GLY A 5 14.450 2.449 -1.420 1.00 1.89 O ATOM 0 H GLY A 5 12.663 -0.951 -0.369 1.00 2.08 H new ATOM 0 HA2 GLY A 5 13.957 1.290 1.052 1.00 2.26 H new ATOM 0 HA3 GLY A 5 14.704 0.192 -0.092 1.00 2.26 H new ATOM 63 N LYS A 6 12.304 1.802 -1.471 1.00 1.20 N ATOM 64 CA LYS A 6 11.939 2.754 -2.514 1.00 0.93 C ATOM 65 C LYS A 6 10.729 3.569 -2.067 1.00 0.84 C ATOM 66 O LYS A 6 10.465 3.641 -0.871 1.00 1.37 O ATOM 67 CB LYS A 6 11.699 2.065 -3.878 1.00 1.17 C ATOM 68 CG LYS A 6 10.589 1.014 -3.931 1.00 1.47 C ATOM 69 CD LYS A 6 11.035 -0.336 -3.382 1.00 1.53 C ATOM 70 CE LYS A 6 10.080 -1.444 -3.812 1.00 2.09 C ATOM 71 NZ LYS A 6 10.348 -2.741 -3.125 1.00 2.44 N ATOM 0 H LYS A 6 11.539 1.207 -1.153 1.00 1.20 H new ATOM 0 HA LYS A 6 12.779 3.432 -2.666 1.00 0.93 H new ATOM 0 HB2 LYS A 6 11.472 2.837 -4.614 1.00 1.17 H new ATOM 0 HB3 LYS A 6 12.631 1.592 -4.189 1.00 1.17 H new ATOM 0 HG2 LYS A 6 9.730 1.368 -3.361 1.00 1.47 H new ATOM 0 HG3 LYS A 6 10.258 0.892 -4.962 1.00 1.47 H new ATOM 0 HD2 LYS A 6 12.041 -0.561 -3.735 1.00 1.53 H new ATOM 0 HD3 LYS A 6 11.081 -0.293 -2.294 1.00 1.53 H new ATOM 0 HE2 LYS A 6 9.056 -1.134 -3.605 1.00 2.09 H new ATOM 0 HE3 LYS A 6 10.159 -1.587 -4.890 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 9.882 -3.512 -3.645 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 11.373 -2.913 -3.096 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 9.976 -2.703 -2.155 1.00 2.44 H new ATOM 81 N GLU A 7 10.033 4.188 -3.028 1.00 0.56 N ATOM 82 CA GLU A 7 8.876 5.065 -2.759 1.00 0.49 C ATOM 83 C GLU A 7 8.035 4.565 -1.586 1.00 0.37 C ATOM 84 O GLU A 7 7.619 3.406 -1.560 1.00 0.49 O ATOM 85 CB GLU A 7 7.969 5.179 -3.995 1.00 0.62 C ATOM 86 CG GLU A 7 8.611 5.848 -5.202 1.00 1.05 C ATOM 87 CD GLU A 7 9.619 4.962 -5.902 1.00 1.82 C ATOM 88 OE1 GLU A 7 10.804 4.978 -5.513 1.00 2.52 O ATOM 89 OE2 GLU A 7 9.226 4.243 -6.846 1.00 2.28 O ATOM 0 H GLU A 7 10.254 4.097 -4.020 1.00 0.56 H new ATOM 0 HA GLU A 7 9.288 6.042 -2.507 1.00 0.49 H new ATOM 0 HB2 GLU A 7 7.644 4.179 -4.282 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.075 5.738 -3.721 1.00 0.62 H new ATOM 0 HG2 GLU A 7 7.832 6.133 -5.910 1.00 1.05 H new ATOM 0 HG3 GLU A 7 9.103 6.767 -4.883 1.00 1.05 H new ATOM 94 N LEU A 8 7.785 5.444 -0.621 1.00 0.29 N ATOM 95 CA LEU A 8 7.055 5.062 0.580 1.00 0.21 C ATOM 96 C LEU A 8 5.764 5.839 0.744 1.00 0.19 C ATOM 97 O LEU A 8 5.618 6.970 0.269 1.00 0.25 O ATOM 98 CB LEU A 8 7.923 5.261 1.819 1.00 0.23 C ATOM 99 CG LEU A 8 9.175 4.392 1.854 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.053 4.730 3.052 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.795 2.919 1.867 1.00 0.28 C ATOM 0 H LEU A 8 8.076 6.421 -0.648 1.00 0.29 H new ATOM 0 HA LEU A 8 6.801 4.008 0.469 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.220 6.308 1.876 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.324 5.051 2.705 1.00 0.23 H new ATOM 0 HG LEU A 8 9.752 4.598 0.953 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.937 4.092 3.047 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.359 5.775 2.996 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.492 4.565 3.972 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.699 2.310 1.892 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.190 2.707 2.749 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.223 2.683 0.970 1.00 0.28 H new ATOM 112 N VAL A 9 4.841 5.208 1.440 1.00 0.14 N ATOM 113 CA VAL A 9 3.548 5.793 1.763 1.00 0.13 C ATOM 114 C VAL A 9 3.142 5.432 3.183 1.00 0.12 C ATOM 115 O VAL A 9 3.645 4.470 3.761 1.00 0.14 O ATOM 116 CB VAL A 9 2.430 5.335 0.804 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.465 6.126 -0.484 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.531 3.850 0.518 1.00 0.18 C ATOM 0 H VAL A 9 4.965 4.263 1.803 1.00 0.14 H new ATOM 0 HA VAL A 9 3.667 6.871 1.659 1.00 0.13 H new ATOM 0 HB VAL A 9 1.475 5.522 1.295 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.667 5.784 -1.143 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.326 7.185 -0.265 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.428 5.981 -0.974 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.731 3.555 -0.161 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.495 3.633 0.058 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.440 3.293 1.450 1.00 0.18 H new ATOM 128 N LEU A 10 2.238 6.213 3.736 1.00 0.13 N ATOM 129 CA LEU A 10 1.721 5.974 5.073 1.00 0.14 C ATOM 130 C LEU A 10 0.304 5.427 4.995 1.00 0.12 C ATOM 131 O LEU A 10 -0.491 5.887 4.177 1.00 0.14 O ATOM 132 CB LEU A 10 1.714 7.273 5.878 1.00 0.19 C ATOM 133 CG LEU A 10 1.106 7.168 7.277 1.00 0.25 C ATOM 134 CD1 LEU A 10 2.066 6.482 8.239 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.707 8.542 7.787 1.00 0.59 C ATOM 0 H LEU A 10 1.839 7.031 3.275 1.00 0.13 H new ATOM 0 HA LEU A 10 2.366 5.247 5.567 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.740 7.630 5.971 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.164 8.027 5.316 1.00 0.19 H new ATOM 0 HG LEU A 10 0.207 6.554 7.215 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.609 6.420 9.227 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.287 5.478 7.878 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.990 7.056 8.302 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.276 8.449 8.784 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.587 9.184 7.831 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.029 8.981 7.113 1.00 0.59 H new ATOM 146 N ALA A 11 -0.005 4.447 5.832 1.00 0.13 N ATOM 147 CA ALA A 11 -1.353 3.904 5.884 1.00 0.13 C ATOM 148 C ALA A 11 -2.234 4.729 6.818 1.00 0.12 C ATOM 149 O ALA A 11 -2.033 4.725 8.037 1.00 0.15 O ATOM 150 CB ALA A 11 -1.336 2.455 6.340 1.00 0.16 C ATOM 0 H ALA A 11 0.654 4.015 6.479 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.768 3.950 4.877 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.356 2.071 6.371 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.746 1.861 5.642 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.894 2.392 7.334 1.00 0.16 H new ATOM 156 N LEU A 12 -3.195 5.441 6.246 1.00 0.12 N ATOM 157 CA LEU A 12 -4.103 6.274 7.026 1.00 0.14 C ATOM 158 C LEU A 12 -5.136 5.438 7.769 1.00 0.15 C ATOM 159 O LEU A 12 -5.559 5.794 8.869 1.00 0.21 O ATOM 160 CB LEU A 12 -4.825 7.279 6.128 1.00 0.17 C ATOM 161 CG LEU A 12 -3.987 8.481 5.682 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.833 8.055 4.799 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.861 9.502 4.969 1.00 0.56 C ATOM 0 H LEU A 12 -3.367 5.459 5.241 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.495 6.807 7.757 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.182 6.757 5.240 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.705 7.647 6.657 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.565 8.944 6.574 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.260 8.933 4.501 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.188 7.370 5.349 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.220 7.555 3.911 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.251 10.350 4.658 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.316 9.042 4.092 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.643 9.847 5.645 1.00 0.56 H new ATOM 174 N TYR A 13 -5.559 4.339 7.165 1.00 0.13 N ATOM 175 CA TYR A 13 -6.602 3.518 7.757 1.00 0.14 C ATOM 176 C TYR A 13 -6.214 2.050 7.695 1.00 0.16 C ATOM 177 O TYR A 13 -5.224 1.684 7.060 1.00 0.20 O ATOM 178 CB TYR A 13 -7.939 3.718 7.025 1.00 0.15 C ATOM 179 CG TYR A 13 -8.189 5.132 6.550 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.619 6.101 7.441 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.002 5.496 5.223 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.858 7.395 7.028 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.237 6.791 4.800 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.627 7.723 5.645 1.00 0.20 C ATOM 185 OH TYR A 13 -8.906 9.030 5.299 1.00 0.25 O ATOM 0 H TYR A 13 -5.200 3.997 6.273 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.718 3.823 8.797 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -7.972 3.048 6.166 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.751 3.423 7.690 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.770 5.839 8.478 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.668 4.756 4.511 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.209 8.143 7.724 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.098 7.043 3.759 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.720 9.163 4.346 1.00 0.25 H new ATOM 194 N ASP A 14 -6.995 1.216 8.362 1.00 0.17 N ATOM 195 CA ASP A 14 -6.830 -0.218 8.276 1.00 0.21 C ATOM 196 C ASP A 14 -7.616 -0.735 7.090 1.00 0.22 C ATOM 197 O ASP A 14 -8.730 -0.284 6.828 1.00 0.38 O ATOM 198 CB ASP A 14 -7.307 -0.910 9.558 1.00 0.30 C ATOM 199 CG ASP A 14 -6.251 -0.950 10.644 1.00 1.23 C ATOM 200 OD1 ASP A 14 -5.725 0.124 10.995 1.00 1.92 O ATOM 201 OD2 ASP A 14 -5.918 -2.050 11.134 1.00 1.78 O ATOM 0 H ASP A 14 -7.755 1.515 8.973 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.771 -0.441 8.150 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -8.188 -0.392 9.936 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -7.613 -1.929 9.321 1.00 0.30 H new ATOM 205 N TYR A 15 -7.038 -1.668 6.372 1.00 0.22 N ATOM 206 CA TYR A 15 -7.686 -2.217 5.197 1.00 0.20 C ATOM 207 C TYR A 15 -7.382 -3.700 5.068 1.00 0.22 C ATOM 208 O TYR A 15 -6.262 -4.136 5.329 1.00 0.29 O ATOM 209 CB TYR A 15 -7.234 -1.486 3.930 1.00 0.23 C ATOM 210 CG TYR A 15 -7.875 -2.045 2.682 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.239 -1.904 2.469 1.00 0.23 C ATOM 212 CD2 TYR A 15 -7.129 -2.740 1.734 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.842 -2.433 1.348 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.730 -3.274 0.609 1.00 0.27 C ATOM 215 CZ TYR A 15 -9.086 -3.118 0.421 1.00 0.29 C ATOM 216 OH TYR A 15 -9.688 -3.648 -0.698 1.00 0.37 O ATOM 0 H TYR A 15 -6.121 -2.065 6.577 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.761 -2.080 5.313 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.479 -0.427 4.018 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.150 -1.556 3.841 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.838 -1.371 3.193 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -6.066 -2.864 1.879 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.904 -2.311 1.196 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -7.139 -3.811 -0.119 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.376 -3.170 -1.495 1.00 0.37 H new ATOM 225 N GLN A 16 -8.378 -4.464 4.654 1.00 0.21 N ATOM 226 CA GLN A 16 -8.220 -5.886 4.448 1.00 0.27 C ATOM 227 C GLN A 16 -8.499 -6.218 2.990 1.00 0.25 C ATOM 228 O GLN A 16 -9.438 -5.686 2.394 1.00 0.27 O ATOM 229 CB GLN A 16 -9.179 -6.650 5.358 1.00 0.40 C ATOM 230 CG GLN A 16 -8.489 -7.470 6.440 1.00 0.73 C ATOM 231 CD GLN A 16 -7.728 -8.664 5.888 1.00 0.69 C ATOM 232 OE1 GLN A 16 -7.266 -8.649 4.751 1.00 1.44 O ATOM 233 NE2 GLN A 16 -7.569 -9.699 6.698 1.00 1.35 N ATOM 0 H GLN A 16 -9.315 -4.114 4.453 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.199 -6.180 4.692 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.857 -5.940 5.832 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -9.790 -7.315 4.748 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -7.799 -6.829 6.989 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.235 -7.820 7.153 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -7.967 -9.678 7.637 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.049 -10.518 6.383 1.00 1.35 H new ATOM 240 N GLU A 17 -7.678 -7.089 2.426 1.00 0.24 N ATOM 241 CA GLU A 17 -7.798 -7.473 1.024 1.00 0.25 C ATOM 242 C GLU A 17 -9.163 -8.101 0.738 1.00 0.30 C ATOM 243 O GLU A 17 -9.724 -8.805 1.582 1.00 0.36 O ATOM 244 CB GLU A 17 -6.686 -8.460 0.657 1.00 0.28 C ATOM 245 CG GLU A 17 -6.706 -9.731 1.489 1.00 0.35 C ATOM 246 CD GLU A 17 -5.760 -10.793 0.975 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.550 -10.708 1.276 1.00 1.23 O ATOM 248 OE2 GLU A 17 -6.211 -11.694 0.237 1.00 0.86 O ATOM 0 H GLU A 17 -6.914 -7.549 2.921 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.702 -6.573 0.416 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.778 -8.723 -0.397 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.720 -7.970 0.780 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.444 -9.488 2.519 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.719 -10.132 1.504 1.00 0.35 H new ATOM 253 N LYS A 18 -9.701 -7.827 -0.443 1.00 0.41 N ATOM 254 CA LYS A 18 -10.959 -8.431 -0.865 1.00 0.51 C ATOM 255 C LYS A 18 -10.661 -9.663 -1.701 1.00 0.55 C ATOM 256 O LYS A 18 -11.330 -10.691 -1.594 1.00 0.68 O ATOM 257 CB LYS A 18 -11.796 -7.446 -1.690 1.00 0.64 C ATOM 258 CG LYS A 18 -12.165 -6.163 -0.957 1.00 0.96 C ATOM 259 CD LYS A 18 -12.997 -5.249 -1.844 1.00 1.03 C ATOM 260 CE LYS A 18 -12.222 -4.806 -3.077 1.00 1.00 C ATOM 261 NZ LYS A 18 -13.083 -4.076 -4.040 1.00 1.48 N ATOM 0 H LYS A 18 -9.287 -7.192 -1.125 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.529 -8.704 0.023 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.244 -7.187 -2.594 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.712 -7.944 -2.008 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.723 -6.404 -0.052 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -11.258 -5.645 -0.644 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.905 -5.768 -2.151 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.308 -4.373 -1.275 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -11.393 -4.166 -2.774 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.789 -5.678 -3.566 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.517 -3.792 -4.865 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -13.860 -4.694 -4.349 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -13.476 -3.229 -3.582 1.00 1.48 H new ATOM 271 N SER A 19 -9.650 -9.533 -2.541 1.00 0.60 N ATOM 272 CA SER A 19 -9.194 -10.613 -3.386 1.00 0.70 C ATOM 273 C SER A 19 -7.686 -10.781 -3.204 1.00 0.63 C ATOM 274 O SER A 19 -7.032 -9.887 -2.661 1.00 0.52 O ATOM 275 CB SER A 19 -9.533 -10.286 -4.842 1.00 0.85 C ATOM 276 OG SER A 19 -10.883 -9.864 -4.961 1.00 1.32 O ATOM 0 H SER A 19 -9.121 -8.668 -2.654 1.00 0.60 H new ATOM 0 HA SER A 19 -9.687 -11.546 -3.114 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.869 -9.503 -5.208 1.00 0.85 H new ATOM 0 HB3 SER A 19 -9.365 -11.164 -5.466 1.00 0.85 H new ATOM 0 HG SER A 19 -11.080 -9.658 -5.899 1.00 1.32 H new ATOM 281 N PRO A 20 -7.108 -11.914 -3.645 1.00 0.75 N ATOM 282 CA PRO A 20 -5.663 -12.183 -3.524 1.00 0.76 C ATOM 283 C PRO A 20 -4.793 -11.173 -4.281 1.00 0.63 C ATOM 284 O PRO A 20 -3.563 -11.266 -4.268 1.00 0.67 O ATOM 285 CB PRO A 20 -5.515 -13.581 -4.140 1.00 0.95 C ATOM 286 CG PRO A 20 -6.866 -14.182 -4.022 1.00 1.06 C ATOM 287 CD PRO A 20 -7.809 -13.048 -4.270 1.00 0.94 C ATOM 0 HA PRO A 20 -5.329 -12.109 -2.489 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -5.195 -13.525 -5.180 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -4.769 -14.172 -3.609 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -7.009 -14.982 -4.749 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -7.021 -14.617 -3.035 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -7.978 -12.885 -5.334 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.784 -13.223 -3.816 1.00 0.94 H new ATOM 292 N ALA A 21 -5.431 -10.229 -4.957 1.00 0.54 N ATOM 293 CA ALA A 21 -4.719 -9.164 -5.642 1.00 0.43 C ATOM 294 C ALA A 21 -4.436 -8.007 -4.690 1.00 0.29 C ATOM 295 O ALA A 21 -3.534 -7.209 -4.926 1.00 0.25 O ATOM 296 CB ALA A 21 -5.516 -8.676 -6.840 1.00 0.47 C ATOM 0 H ALA A 21 -6.446 -10.180 -5.045 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.768 -9.562 -5.995 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.968 -7.878 -7.341 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.671 -9.502 -7.535 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.482 -8.297 -6.505 1.00 0.47 H new ATOM 302 N GLU A 22 -5.209 -7.925 -3.615 1.00 0.28 N ATOM 303 CA GLU A 22 -5.030 -6.877 -2.614 1.00 0.22 C ATOM 304 C GLU A 22 -4.235 -7.418 -1.429 1.00 0.20 C ATOM 305 O GLU A 22 -4.062 -8.630 -1.297 1.00 0.25 O ATOM 306 CB GLU A 22 -6.387 -6.333 -2.131 1.00 0.26 C ATOM 307 CG GLU A 22 -7.204 -5.638 -3.210 1.00 0.35 C ATOM 308 CD GLU A 22 -8.120 -6.587 -3.941 1.00 0.92 C ATOM 309 OE1 GLU A 22 -9.135 -7.005 -3.344 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.841 -6.922 -5.108 1.00 1.28 O ATOM 0 H GLU A 22 -5.969 -8.574 -3.412 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.479 -6.057 -3.075 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.972 -7.158 -1.724 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.214 -5.632 -1.315 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.796 -4.843 -2.757 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.530 -5.166 -3.925 1.00 0.35 H new ATOM 315 N VAL A 23 -3.735 -6.522 -0.585 1.00 0.16 N ATOM 316 CA VAL A 23 -3.069 -6.920 0.649 1.00 0.17 C ATOM 317 C VAL A 23 -3.653 -6.179 1.844 1.00 0.16 C ATOM 318 O VAL A 23 -4.286 -5.132 1.695 1.00 0.21 O ATOM 319 CB VAL A 23 -1.540 -6.681 0.606 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.850 -7.724 -0.255 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.225 -5.281 0.102 1.00 0.20 C ATOM 0 H VAL A 23 -3.779 -5.514 -0.734 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.241 -7.991 0.754 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.159 -6.773 1.623 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.223 -7.533 -0.268 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.037 -8.716 0.156 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.240 -7.673 -1.271 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.145 -5.136 0.081 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.628 -5.157 -0.903 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.676 -4.545 0.767 1.00 0.20 H new ATOM 331 N THR A 24 -3.449 -6.743 3.021 1.00 0.18 N ATOM 332 CA THR A 24 -3.904 -6.131 4.257 1.00 0.20 C ATOM 333 C THR A 24 -2.913 -5.057 4.724 1.00 0.25 C ATOM 334 O THR A 24 -1.700 -5.235 4.603 1.00 0.36 O ATOM 335 CB THR A 24 -4.035 -7.198 5.357 1.00 0.26 C ATOM 336 OG1 THR A 24 -4.670 -8.370 4.827 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.825 -6.675 6.549 1.00 0.29 C ATOM 0 H THR A 24 -2.966 -7.633 3.147 1.00 0.18 H new ATOM 0 HA THR A 24 -4.874 -5.670 4.070 1.00 0.20 H new ATOM 0 HB THR A 24 -3.032 -7.450 5.702 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.619 -8.185 4.670 1.00 0.31 H new ATOM 0 HG21 THR A 24 -4.898 -7.455 7.307 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.317 -5.807 6.969 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.826 -6.389 6.225 1.00 0.29 H new ATOM 345 N MET A 25 -3.424 -3.949 5.249 1.00 0.24 N ATOM 346 CA MET A 25 -2.568 -2.917 5.828 1.00 0.28 C ATOM 347 C MET A 25 -3.175 -2.388 7.121 1.00 0.21 C ATOM 348 O MET A 25 -4.375 -2.548 7.366 1.00 0.28 O ATOM 349 CB MET A 25 -2.333 -1.754 4.858 1.00 0.37 C ATOM 350 CG MET A 25 -3.589 -0.963 4.517 1.00 0.38 C ATOM 351 SD MET A 25 -3.228 0.648 3.785 1.00 0.60 S ATOM 352 CE MET A 25 -2.018 0.212 2.542 1.00 1.10 C ATOM 0 H MET A 25 -4.422 -3.742 5.286 1.00 0.24 H new ATOM 0 HA MET A 25 -1.604 -3.380 6.037 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.597 -1.077 5.292 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.902 -2.145 3.936 1.00 0.37 H new ATOM 0 HG2 MET A 25 -4.200 -1.542 3.825 1.00 0.38 H new ATOM 0 HG3 MET A 25 -4.180 -0.821 5.422 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.704 1.110 2.009 1.00 1.10 H new ATOM 0 HE2 MET A 25 -1.153 -0.247 3.021 1.00 1.10 H new ATOM 0 HE3 MET A 25 -2.459 -0.493 1.837 1.00 1.10 H new ATOM 360 N LYS A 26 -2.345 -1.748 7.932 1.00 0.24 N ATOM 361 CA LYS A 26 -2.772 -1.232 9.231 1.00 0.24 C ATOM 362 C LYS A 26 -2.385 0.233 9.377 1.00 0.14 C ATOM 363 O LYS A 26 -1.343 0.656 8.881 1.00 0.17 O ATOM 364 CB LYS A 26 -2.161 -2.042 10.391 1.00 0.42 C ATOM 365 CG LYS A 26 -3.048 -3.165 10.910 1.00 0.72 C ATOM 366 CD LYS A 26 -3.275 -4.257 9.874 1.00 0.82 C ATOM 367 CE LYS A 26 -4.260 -5.300 10.380 1.00 1.86 C ATOM 368 NZ LYS A 26 -5.577 -4.697 10.720 1.00 2.97 N ATOM 0 H LYS A 26 -1.364 -1.571 7.714 1.00 0.24 H new ATOM 0 HA LYS A 26 -3.857 -1.328 9.277 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.213 -2.467 10.061 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -1.937 -1.363 11.214 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -2.593 -3.601 11.799 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -4.010 -2.752 11.214 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -3.652 -3.814 8.952 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -2.326 -4.736 9.633 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -4.398 -6.069 9.620 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -3.848 -5.793 11.261 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -5.740 -4.774 11.744 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -5.582 -3.695 10.443 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -6.331 -5.200 10.211 1.00 2.97 H new ATOM 378 N LYS A 27 -3.241 0.997 10.047 1.00 0.17 N ATOM 379 CA LYS A 27 -2.957 2.394 10.365 1.00 0.21 C ATOM 380 C LYS A 27 -1.611 2.522 11.079 1.00 0.18 C ATOM 381 O LYS A 27 -1.371 1.876 12.103 1.00 0.24 O ATOM 382 CB LYS A 27 -4.091 2.955 11.246 1.00 0.34 C ATOM 383 CG LYS A 27 -3.722 4.167 12.095 1.00 0.76 C ATOM 384 CD LYS A 27 -3.708 5.460 11.298 1.00 1.95 C ATOM 385 CE LYS A 27 -3.530 6.659 12.217 1.00 2.75 C ATOM 386 NZ LYS A 27 -3.749 7.950 11.515 1.00 3.98 N ATOM 0 H LYS A 27 -4.146 0.669 10.384 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.901 2.968 9.440 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.928 3.225 10.602 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.440 2.162 11.907 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.432 4.259 12.917 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.739 4.008 12.539 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.900 5.433 10.567 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.639 5.559 10.740 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -4.227 6.580 13.052 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.525 6.644 12.638 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -3.616 8.736 12.184 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -3.068 8.041 10.735 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -4.717 7.979 11.135 1.00 3.98 H new ATOM 396 N GLY A 28 -0.735 3.348 10.526 1.00 0.21 N ATOM 397 CA GLY A 28 0.564 3.566 11.131 1.00 0.26 C ATOM 398 C GLY A 28 1.657 2.743 10.485 1.00 0.25 C ATOM 399 O GLY A 28 2.823 2.841 10.871 1.00 0.40 O ATOM 0 H GLY A 28 -0.901 3.873 9.667 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.821 4.623 11.059 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.511 3.322 12.192 1.00 0.26 H new ATOM 403 N ASP A 29 1.289 1.939 9.498 1.00 0.23 N ATOM 404 CA ASP A 29 2.254 1.107 8.794 1.00 0.24 C ATOM 405 C ASP A 29 2.833 1.874 7.621 1.00 0.20 C ATOM 406 O ASP A 29 2.141 2.682 6.994 1.00 0.20 O ATOM 407 CB ASP A 29 1.607 -0.180 8.279 1.00 0.29 C ATOM 408 CG ASP A 29 2.412 -1.418 8.632 1.00 0.66 C ATOM 409 OD1 ASP A 29 3.497 -1.614 8.040 1.00 1.08 O ATOM 410 OD2 ASP A 29 1.972 -2.201 9.501 1.00 1.39 O ATOM 0 H ASP A 29 0.329 1.845 9.166 1.00 0.23 H new ATOM 0 HA ASP A 29 3.044 0.842 9.497 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.605 -0.271 8.697 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.496 -0.119 7.196 1.00 0.29 H new ATOM 414 N ILE A 30 4.097 1.633 7.334 1.00 0.22 N ATOM 415 CA ILE A 30 4.749 2.271 6.207 1.00 0.20 C ATOM 416 C ILE A 30 4.785 1.301 5.035 1.00 0.21 C ATOM 417 O ILE A 30 5.396 0.231 5.107 1.00 0.28 O ATOM 418 CB ILE A 30 6.185 2.763 6.549 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.159 4.035 7.419 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.984 3.028 5.277 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.466 3.878 8.757 1.00 0.28 C ATOM 0 H ILE A 30 4.694 0.999 7.866 1.00 0.22 H new ATOM 0 HA ILE A 30 4.171 3.157 5.943 1.00 0.20 H new ATOM 0 HB ILE A 30 6.669 1.969 7.118 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.185 4.359 7.593 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.664 4.830 6.861 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.984 3.371 5.541 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.057 2.109 4.695 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.482 3.793 4.685 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.498 4.824 9.297 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.428 3.587 8.597 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.972 3.110 9.341 1.00 0.28 H new ATOM 432 N LEU A 31 4.097 1.673 3.973 1.00 0.18 N ATOM 433 CA LEU A 31 3.977 0.830 2.798 1.00 0.25 C ATOM 434 C LEU A 31 4.951 1.274 1.730 1.00 0.17 C ATOM 435 O LEU A 31 5.237 2.462 1.589 1.00 0.17 O ATOM 436 CB LEU A 31 2.558 0.896 2.230 1.00 0.40 C ATOM 437 CG LEU A 31 1.524 -0.059 2.842 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.807 -1.482 2.408 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.498 0.039 4.361 1.00 0.38 C ATOM 0 H LEU A 31 3.607 2.565 3.900 1.00 0.18 H new ATOM 0 HA LEU A 31 4.201 -0.194 3.097 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.191 1.916 2.349 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.611 0.699 1.159 1.00 0.40 H new ATOM 0 HG LEU A 31 0.540 0.236 2.478 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.067 -2.151 2.848 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.755 -1.548 1.321 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.803 -1.773 2.742 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.754 -0.652 4.757 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.480 -0.218 4.759 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.242 1.057 4.656 1.00 0.38 H new ATOM 450 N THR A 32 5.468 0.317 0.998 1.00 0.18 N ATOM 451 CA THR A 32 6.281 0.610 -0.160 1.00 0.17 C ATOM 452 C THR A 32 5.388 0.780 -1.384 1.00 0.15 C ATOM 453 O THR A 32 4.455 0.011 -1.574 1.00 0.23 O ATOM 454 CB THR A 32 7.267 -0.530 -0.441 1.00 0.24 C ATOM 455 OG1 THR A 32 7.779 -1.071 0.780 1.00 0.37 O ATOM 456 CG2 THR A 32 8.414 -0.027 -1.292 1.00 0.27 C ATOM 0 H THR A 32 5.340 -0.678 1.184 1.00 0.18 H new ATOM 0 HA THR A 32 6.836 1.526 0.043 1.00 0.17 H new ATOM 0 HB THR A 32 6.735 -1.316 -0.976 1.00 0.24 H new ATOM 0 HG1 THR A 32 7.092 -1.625 1.206 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.109 -0.844 -1.486 1.00 0.27 H new ATOM 0 HG22 THR A 32 8.026 0.352 -2.238 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.934 0.774 -0.766 1.00 0.27 H new ATOM 464 N LEU A 33 5.658 1.775 -2.206 1.00 0.15 N ATOM 465 CA LEU A 33 4.903 1.959 -3.435 1.00 0.17 C ATOM 466 C LEU A 33 5.551 1.207 -4.583 1.00 0.18 C ATOM 467 O LEU A 33 6.740 1.365 -4.852 1.00 0.26 O ATOM 468 CB LEU A 33 4.778 3.434 -3.794 1.00 0.22 C ATOM 469 CG LEU A 33 3.409 4.052 -3.529 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.408 5.505 -3.956 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.314 3.291 -4.261 1.00 0.23 C ATOM 0 H LEU A 33 6.391 2.467 -2.049 1.00 0.15 H new ATOM 0 HA LEU A 33 3.904 1.558 -3.265 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.526 3.993 -3.232 1.00 0.22 H new ATOM 0 HB3 LEU A 33 5.016 3.556 -4.851 1.00 0.22 H new ATOM 0 HG LEU A 33 3.207 3.990 -2.460 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.427 5.940 -3.764 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.164 6.051 -3.391 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.632 5.572 -5.021 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.349 3.753 -4.054 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.507 3.318 -5.333 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.301 2.256 -3.921 1.00 0.23 H new ATOM 482 N LEU A 34 4.761 0.389 -5.250 1.00 0.17 N ATOM 483 CA LEU A 34 5.243 -0.394 -6.371 1.00 0.18 C ATOM 484 C LEU A 34 4.662 0.144 -7.673 1.00 0.21 C ATOM 485 O LEU A 34 5.370 0.288 -8.668 1.00 0.27 O ATOM 486 CB LEU A 34 4.856 -1.861 -6.178 1.00 0.18 C ATOM 487 CG LEU A 34 5.197 -2.442 -4.801 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.706 -3.874 -4.687 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.696 -2.365 -4.535 1.00 0.20 C ATOM 0 H LEU A 34 3.774 0.249 -5.033 1.00 0.17 H new ATOM 0 HA LEU A 34 6.329 -0.320 -6.422 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.784 -1.964 -6.344 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.356 -2.457 -6.942 1.00 0.18 H new ATOM 0 HG LEU A 34 4.688 -1.844 -4.046 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.958 -4.268 -3.702 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.625 -3.900 -4.822 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.182 -4.484 -5.454 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.913 -2.783 -3.552 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.230 -2.933 -5.297 1.00 0.20 H new ATOM 0 HD23 LEU A 34 7.018 -1.324 -4.566 1.00 0.20 H new ATOM 500 N ASN A 35 3.370 0.452 -7.656 1.00 0.24 N ATOM 501 CA ASN A 35 2.699 1.001 -8.828 1.00 0.27 C ATOM 502 C ASN A 35 1.605 1.966 -8.400 1.00 0.22 C ATOM 503 O ASN A 35 0.666 1.578 -7.710 1.00 0.25 O ATOM 504 CB ASN A 35 2.094 -0.118 -9.680 1.00 0.35 C ATOM 505 CG ASN A 35 1.657 0.354 -11.054 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.541 0.848 -11.237 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.533 0.191 -12.033 1.00 0.82 N ATOM 0 H ASN A 35 2.766 0.331 -6.843 1.00 0.24 H new ATOM 0 HA ASN A 35 3.438 1.535 -9.425 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.826 -0.918 -9.792 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.236 -0.542 -9.158 1.00 0.35 H new ATOM 0 HD21 ASN A 35 2.296 0.478 -12.983 1.00 0.82 H new ATOM 0 HD22 ASN A 35 3.445 -0.222 -11.838 1.00 0.82 H new ATOM 513 N SER A 36 1.731 3.219 -8.802 1.00 0.23 N ATOM 514 CA SER A 36 0.768 4.236 -8.416 1.00 0.22 C ATOM 515 C SER A 36 0.224 4.980 -9.637 1.00 0.26 C ATOM 516 O SER A 36 -0.159 6.144 -9.542 1.00 0.31 O ATOM 517 CB SER A 36 1.425 5.218 -7.443 1.00 0.29 C ATOM 518 OG SER A 36 2.639 5.735 -7.976 1.00 0.64 O ATOM 0 H SER A 36 2.490 3.556 -9.395 1.00 0.23 H new ATOM 0 HA SER A 36 -0.074 3.747 -7.926 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.739 6.038 -7.231 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.625 4.717 -6.496 1.00 0.29 H new ATOM 0 HG SER A 36 3.037 6.361 -7.335 1.00 0.64 H new ATOM 523 N THR A 37 0.173 4.303 -10.784 1.00 0.28 N ATOM 524 CA THR A 37 -0.334 4.934 -12.002 1.00 0.35 C ATOM 525 C THR A 37 -1.865 4.860 -12.045 1.00 0.30 C ATOM 526 O THR A 37 -2.506 5.389 -12.954 1.00 0.36 O ATOM 527 CB THR A 37 0.267 4.294 -13.276 1.00 0.44 C ATOM 528 OG1 THR A 37 0.005 5.116 -14.419 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.303 2.908 -13.521 1.00 0.46 C ATOM 0 H THR A 37 0.471 3.334 -10.895 1.00 0.28 H new ATOM 0 HA THR A 37 -0.026 5.979 -11.980 1.00 0.35 H new ATOM 0 HB THR A 37 1.343 4.209 -13.121 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.903 5.480 -14.359 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.140 2.487 -14.423 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.075 2.265 -12.671 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.384 2.976 -13.645 1.00 0.46 H new ATOM 537 N ASN A 38 -2.432 4.198 -11.050 1.00 0.25 N ATOM 538 CA ASN A 38 -3.876 4.085 -10.908 1.00 0.25 C ATOM 539 C ASN A 38 -4.327 5.107 -9.863 1.00 0.27 C ATOM 540 O ASN A 38 -3.566 5.425 -8.953 1.00 0.39 O ATOM 541 CB ASN A 38 -4.221 2.649 -10.482 1.00 0.30 C ATOM 542 CG ASN A 38 -5.706 2.308 -10.528 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.566 3.163 -10.335 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.017 1.039 -10.753 1.00 0.32 N ATOM 0 H ASN A 38 -1.905 3.723 -10.317 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.391 4.290 -11.847 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.683 1.954 -11.127 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.857 2.489 -9.467 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -6.995 0.749 -10.769 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.279 0.353 -10.910 1.00 0.32 H new ATOM 550 N LYS A 39 -5.533 5.642 -9.992 1.00 0.26 N ATOM 551 CA LYS A 39 -5.977 6.697 -9.087 1.00 0.32 C ATOM 552 C LYS A 39 -6.786 6.142 -7.925 1.00 0.29 C ATOM 553 O LYS A 39 -6.896 6.784 -6.878 1.00 0.38 O ATOM 554 CB LYS A 39 -6.804 7.752 -9.817 1.00 0.47 C ATOM 555 CG LYS A 39 -6.067 8.505 -10.920 1.00 1.09 C ATOM 556 CD LYS A 39 -6.855 9.727 -11.368 1.00 1.58 C ATOM 557 CE LYS A 39 -7.085 10.686 -10.208 1.00 2.48 C ATOM 558 NZ LYS A 39 -7.803 11.916 -10.627 1.00 3.29 N ATOM 0 H LYS A 39 -6.213 5.370 -10.702 1.00 0.26 H new ATOM 0 HA LYS A 39 -5.073 7.163 -8.694 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -7.679 7.268 -10.251 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -7.169 8.474 -9.087 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -5.085 8.813 -10.561 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -5.902 7.843 -11.770 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -6.316 10.239 -12.166 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -7.814 9.414 -11.781 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -7.658 10.181 -9.430 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -6.125 10.960 -9.770 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -7.936 12.538 -9.804 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -7.246 12.414 -11.350 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -8.731 11.659 -11.021 1.00 3.29 H new ATOM 568 N ASP A 40 -7.361 4.963 -8.100 1.00 0.25 N ATOM 569 CA ASP A 40 -8.183 4.378 -7.053 1.00 0.26 C ATOM 570 C ASP A 40 -7.412 3.311 -6.289 1.00 0.19 C ATOM 571 O ASP A 40 -7.640 3.101 -5.096 1.00 0.21 O ATOM 572 CB ASP A 40 -9.465 3.777 -7.633 1.00 0.33 C ATOM 573 CG ASP A 40 -10.399 4.824 -8.207 1.00 0.90 C ATOM 574 OD1 ASP A 40 -11.080 5.521 -7.419 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.443 4.974 -9.445 1.00 1.47 O ATOM 0 H ASP A 40 -7.276 4.399 -8.945 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.453 5.177 -6.363 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.205 3.062 -8.414 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.985 3.221 -6.853 1.00 0.33 H new ATOM 579 N TRP A 41 -6.478 2.661 -6.969 1.00 0.15 N ATOM 580 CA TRP A 41 -5.752 1.544 -6.383 1.00 0.13 C ATOM 581 C TRP A 41 -4.252 1.710 -6.559 1.00 0.12 C ATOM 582 O TRP A 41 -3.774 1.983 -7.655 1.00 0.15 O ATOM 583 CB TRP A 41 -6.196 0.226 -7.019 1.00 0.16 C ATOM 584 CG TRP A 41 -7.630 -0.112 -6.752 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.700 0.188 -7.540 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.150 -0.815 -5.615 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.854 -0.285 -6.964 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.542 -0.905 -5.784 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.571 -1.381 -4.474 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.367 -1.530 -4.853 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.392 -2.003 -3.551 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.777 -2.076 -3.746 1.00 0.26 C ATOM 0 H TRP A 41 -6.206 2.888 -7.925 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.978 1.527 -5.317 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.038 0.280 -8.096 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.565 -0.580 -6.644 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.649 0.719 -8.479 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.792 -0.190 -7.353 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.504 -1.333 -4.317 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.436 -1.582 -5.000 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -7.957 -2.440 -2.664 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.391 -2.572 -3.009 1.00 0.26 H new ATOM 602 N TRP A 42 -3.516 1.547 -5.476 1.00 0.10 N ATOM 603 CA TRP A 42 -2.069 1.603 -5.529 1.00 0.11 C ATOM 604 C TRP A 42 -1.486 0.254 -5.147 1.00 0.12 C ATOM 605 O TRP A 42 -1.848 -0.326 -4.124 1.00 0.17 O ATOM 606 CB TRP A 42 -1.524 2.703 -4.614 1.00 0.12 C ATOM 607 CG TRP A 42 -1.638 4.079 -5.206 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.226 4.418 -6.387 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.141 5.299 -4.649 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.120 5.768 -6.598 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.461 6.333 -5.545 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.457 5.616 -3.481 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.117 7.659 -5.306 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.116 6.932 -3.241 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.446 7.940 -4.149 1.00 0.26 C ATOM 0 H TRP A 42 -3.899 1.374 -4.546 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.771 1.843 -6.550 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.062 2.677 -3.666 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.477 2.496 -4.392 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.706 3.723 -7.060 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.476 6.270 -7.411 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.196 4.844 -2.772 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.371 8.438 -6.009 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.415 7.186 -2.336 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.166 8.960 -3.933 1.00 0.26 H new ATOM 625 N LYS A 43 -0.607 -0.253 -5.994 1.00 0.14 N ATOM 626 CA LYS A 43 0.071 -1.510 -5.735 1.00 0.17 C ATOM 627 C LYS A 43 1.224 -1.256 -4.784 1.00 0.13 C ATOM 628 O LYS A 43 2.163 -0.537 -5.122 1.00 0.16 O ATOM 629 CB LYS A 43 0.580 -2.112 -7.045 1.00 0.27 C ATOM 630 CG LYS A 43 1.087 -3.541 -6.924 1.00 0.29 C ATOM 631 CD LYS A 43 1.551 -4.062 -8.292 1.00 0.47 C ATOM 632 CE LYS A 43 1.690 -5.588 -8.378 1.00 0.94 C ATOM 633 NZ LYS A 43 1.956 -6.018 -9.776 1.00 1.75 N ATOM 0 H LYS A 43 -0.345 0.191 -6.874 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.623 -2.219 -5.283 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.225 -2.086 -7.780 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.384 -1.485 -7.431 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.912 -3.582 -6.213 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.297 -4.182 -6.532 1.00 0.29 H new ATOM 0 HD2 LYS A 43 0.843 -3.731 -9.052 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.512 -3.608 -8.533 1.00 0.47 H new ATOM 0 HE2 LYS A 43 2.501 -5.920 -7.730 1.00 0.94 H new ATOM 0 HE3 LYS A 43 0.778 -6.061 -8.015 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.046 -7.054 -9.809 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 1.169 -5.719 -10.387 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 2.839 -5.583 -10.111 1.00 1.75 H new ATOM 643 N VAL A 44 1.143 -1.823 -3.592 1.00 0.13 N ATOM 644 CA VAL A 44 2.117 -1.546 -2.556 1.00 0.12 C ATOM 645 C VAL A 44 2.720 -2.820 -1.975 1.00 0.12 C ATOM 646 O VAL A 44 2.252 -3.932 -2.228 1.00 0.16 O ATOM 647 CB VAL A 44 1.506 -0.710 -1.409 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.080 0.666 -1.899 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.328 -1.444 -0.786 1.00 0.17 C ATOM 0 H VAL A 44 0.411 -2.479 -3.320 1.00 0.13 H new ATOM 0 HA VAL A 44 2.910 -0.973 -3.037 1.00 0.12 H new ATOM 0 HB VAL A 44 2.273 -0.571 -0.647 1.00 0.14 H new ATOM 0 HG11 VAL A 44 0.654 1.231 -1.070 1.00 0.20 H new ATOM 0 HG12 VAL A 44 1.947 1.197 -2.292 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.334 0.557 -2.686 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -0.091 -0.842 0.020 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.436 -1.617 -1.545 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.665 -2.400 -0.387 1.00 0.17 H new ATOM 659 N GLU A 45 3.768 -2.620 -1.202 1.00 0.16 N ATOM 660 CA GLU A 45 4.512 -3.688 -0.572 1.00 0.24 C ATOM 661 C GLU A 45 4.502 -3.520 0.944 1.00 0.25 C ATOM 662 O GLU A 45 5.021 -2.531 1.472 1.00 0.27 O ATOM 663 CB GLU A 45 5.951 -3.654 -1.099 1.00 0.39 C ATOM 664 CG GLU A 45 6.904 -4.624 -0.426 1.00 0.58 C ATOM 665 CD GLU A 45 8.308 -4.522 -0.992 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.944 -3.447 -0.841 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.771 -5.499 -1.615 1.00 0.94 O ATOM 0 H GLU A 45 4.132 -1.691 -0.991 1.00 0.16 H new ATOM 0 HA GLU A 45 4.052 -4.647 -0.808 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.935 -3.866 -2.168 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.342 -2.643 -0.980 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.929 -4.424 0.645 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.535 -5.642 -0.552 1.00 0.58 H new ATOM 672 N VAL A 46 3.888 -4.469 1.635 1.00 0.29 N ATOM 673 CA VAL A 46 3.932 -4.507 3.093 1.00 0.36 C ATOM 674 C VAL A 46 4.891 -5.576 3.526 1.00 0.47 C ATOM 675 O VAL A 46 4.561 -6.746 3.413 1.00 0.62 O ATOM 676 CB VAL A 46 2.585 -4.843 3.753 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.199 -3.764 4.747 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.506 -5.076 2.716 1.00 0.40 C ATOM 0 H VAL A 46 3.352 -5.226 1.210 1.00 0.29 H new ATOM 0 HA VAL A 46 4.228 -3.505 3.404 1.00 0.36 H new ATOM 0 HB VAL A 46 2.694 -5.777 4.305 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.243 -4.017 5.206 1.00 0.42 H new ATOM 0 HG12 VAL A 46 2.964 -3.691 5.520 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.112 -2.808 4.231 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.566 -5.311 3.215 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.381 -4.177 2.113 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.793 -5.908 2.073 1.00 0.40 H new ATOM 688 N ASN A 47 6.044 -5.153 4.034 1.00 0.64 N ATOM 689 CA ASN A 47 7.140 -6.022 4.488 1.00 0.80 C ATOM 690 C ASN A 47 7.604 -7.011 3.422 1.00 0.79 C ATOM 691 O ASN A 47 8.738 -6.942 2.947 1.00 1.08 O ATOM 692 CB ASN A 47 6.819 -6.751 5.815 1.00 0.94 C ATOM 693 CG ASN A 47 5.432 -7.362 5.934 1.00 1.34 C ATOM 694 OD1 ASN A 47 5.212 -8.509 5.541 1.00 2.23 O ATOM 695 ND2 ASN A 47 4.490 -6.609 6.494 1.00 1.20 N ATOM 0 H ASN A 47 6.255 -4.162 4.148 1.00 0.64 H new ATOM 0 HA ASN A 47 7.972 -5.345 4.680 1.00 0.80 H new ATOM 0 HB2 ASN A 47 7.554 -7.543 5.956 1.00 0.94 H new ATOM 0 HB3 ASN A 47 6.952 -6.044 6.634 1.00 0.94 H new ATOM 0 HD21 ASN A 47 3.546 -6.977 6.611 1.00 1.20 H new ATOM 0 HD22 ASN A 47 4.712 -5.664 6.807 1.00 1.20 H new ATOM 701 N ASP A 48 6.729 -7.914 3.060 1.00 0.75 N ATOM 702 CA ASP A 48 7.025 -8.952 2.069 1.00 0.75 C ATOM 703 C ASP A 48 5.875 -9.112 1.069 1.00 0.61 C ATOM 704 O ASP A 48 6.054 -9.655 -0.019 1.00 0.73 O ATOM 705 CB ASP A 48 7.300 -10.292 2.772 1.00 0.89 C ATOM 706 CG ASP A 48 7.625 -11.414 1.803 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.687 -11.362 1.146 1.00 2.20 O ATOM 708 OD2 ASP A 48 6.817 -12.361 1.696 1.00 2.11 O ATOM 0 H ASP A 48 5.783 -7.962 3.438 1.00 0.75 H new ATOM 0 HA ASP A 48 7.913 -8.645 1.517 1.00 0.75 H new ATOM 0 HB2 ASP A 48 8.130 -10.168 3.467 1.00 0.89 H new ATOM 0 HB3 ASP A 48 6.428 -10.571 3.364 1.00 0.89 H new ATOM 712 N ARG A 49 4.709 -8.592 1.423 1.00 0.47 N ATOM 713 CA ARG A 49 3.494 -8.832 0.656 1.00 0.43 C ATOM 714 C ARG A 49 3.292 -7.748 -0.392 1.00 0.32 C ATOM 715 O ARG A 49 3.315 -6.562 -0.078 1.00 0.35 O ATOM 716 CB ARG A 49 2.277 -8.880 1.583 1.00 0.55 C ATOM 717 CG ARG A 49 2.295 -10.016 2.603 1.00 0.70 C ATOM 718 CD ARG A 49 2.277 -11.387 1.942 1.00 0.82 C ATOM 719 NE ARG A 49 3.586 -11.768 1.408 1.00 1.03 N ATOM 720 CZ ARG A 49 3.777 -12.266 0.187 1.00 1.69 C ATOM 721 NH1 ARG A 49 2.760 -12.386 -0.661 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.994 -12.619 -0.198 1.00 2.06 N ATOM 0 H ARG A 49 4.578 -7.998 2.241 1.00 0.47 H new ATOM 0 HA ARG A 49 3.601 -9.793 0.153 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.206 -7.932 2.117 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.377 -8.971 0.974 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.185 -9.927 3.226 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.433 -9.922 3.263 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.953 -12.133 2.668 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.544 -11.388 1.135 1.00 0.82 H new ATOM 0 HE ARG A 49 4.402 -11.645 2.008 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.824 -12.096 -0.379 1.00 2.15 H new ATOM 0 HH12 ARG A 49 2.916 -12.768 -1.594 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.783 -12.509 0.440 1.00 2.06 H new ATOM 0 HH22 ARG A 49 5.143 -13.000 -1.132 1.00 2.06 H new ATOM 733 N GLN A 50 3.086 -8.161 -1.630 1.00 0.29 N ATOM 734 CA GLN A 50 2.859 -7.221 -2.715 1.00 0.25 C ATOM 735 C GLN A 50 1.425 -7.331 -3.207 1.00 0.23 C ATOM 736 O GLN A 50 1.008 -8.379 -3.704 1.00 0.38 O ATOM 737 CB GLN A 50 3.826 -7.477 -3.872 1.00 0.36 C ATOM 738 CG GLN A 50 5.295 -7.323 -3.499 1.00 0.44 C ATOM 739 CD GLN A 50 6.215 -7.472 -4.693 1.00 0.65 C ATOM 740 OE1 GLN A 50 7.300 -6.894 -4.735 1.00 1.43 O ATOM 741 NE2 GLN A 50 5.790 -8.253 -5.669 1.00 1.40 N ATOM 0 H GLN A 50 3.071 -9.142 -1.910 1.00 0.29 H new ATOM 0 HA GLN A 50 3.035 -6.214 -2.336 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.662 -8.485 -4.252 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.594 -6.788 -4.685 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.451 -6.345 -3.044 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.556 -8.069 -2.748 1.00 0.44 H new ATOM 0 HE21 GLN A 50 4.883 -8.714 -5.595 1.00 1.40 H new ATOM 0 HE22 GLN A 50 6.368 -8.395 -6.497 1.00 1.40 H new ATOM 748 N GLY A 51 0.670 -6.257 -3.055 1.00 0.15 N ATOM 749 CA GLY A 51 -0.718 -6.275 -3.452 1.00 0.17 C ATOM 750 C GLY A 51 -1.286 -4.883 -3.597 1.00 0.18 C ATOM 751 O GLY A 51 -0.625 -3.901 -3.268 1.00 0.30 O ATOM 0 H GLY A 51 0.994 -5.373 -2.663 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.817 -6.807 -4.398 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.299 -6.828 -2.714 1.00 0.17 H new ATOM 755 N PHE A 52 -2.506 -4.800 -4.088 1.00 0.12 N ATOM 756 CA PHE A 52 -3.165 -3.523 -4.295 1.00 0.12 C ATOM 757 C PHE A 52 -3.902 -3.072 -3.047 1.00 0.12 C ATOM 758 O PHE A 52 -4.424 -3.890 -2.290 1.00 0.11 O ATOM 759 CB PHE A 52 -4.149 -3.616 -5.458 1.00 0.12 C ATOM 760 CG PHE A 52 -3.497 -3.658 -6.807 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.224 -2.490 -7.498 1.00 0.13 C ATOM 762 CD2 PHE A 52 -3.152 -4.871 -7.380 1.00 0.16 C ATOM 763 CE1 PHE A 52 -2.619 -2.530 -8.739 1.00 0.14 C ATOM 764 CE2 PHE A 52 -2.548 -4.916 -8.622 1.00 0.17 C ATOM 765 CZ PHE A 52 -2.299 -3.728 -9.310 1.00 0.15 C ATOM 0 H PHE A 52 -3.067 -5.609 -4.354 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.393 -2.789 -4.526 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.760 -4.510 -5.333 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.824 -2.761 -5.419 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.487 -1.537 -7.062 1.00 0.13 H new ATOM 0 HD2 PHE A 52 -3.357 -5.790 -6.851 1.00 0.16 H new ATOM 0 HE1 PHE A 52 -2.398 -1.610 -9.260 1.00 0.14 H new ATOM 0 HE2 PHE A 52 -2.270 -5.865 -9.057 1.00 0.17 H new ATOM 0 HZ PHE A 52 -1.853 -3.756 -10.293 1.00 0.15 H new ATOM 774 N VAL A 53 -3.906 -1.768 -2.823 1.00 0.13 N ATOM 775 CA VAL A 53 -4.698 -1.163 -1.769 1.00 0.15 C ATOM 776 C VAL A 53 -5.349 0.114 -2.290 1.00 0.14 C ATOM 777 O VAL A 53 -4.924 0.660 -3.308 1.00 0.13 O ATOM 778 CB VAL A 53 -3.848 -0.818 -0.526 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.221 -2.072 0.063 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.782 0.209 -0.873 1.00 0.16 C ATOM 0 H VAL A 53 -3.360 -1.101 -3.368 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.454 -1.890 -1.471 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.505 -0.383 0.227 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.627 -1.806 0.937 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -4.007 -2.768 0.357 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.579 -2.542 -0.682 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.194 0.438 0.016 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.128 -0.193 -1.647 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.258 1.119 -1.238 1.00 0.16 H new ATOM 790 N PRO A 54 -6.402 0.591 -1.621 1.00 0.15 N ATOM 791 CA PRO A 54 -7.037 1.862 -1.963 1.00 0.13 C ATOM 792 C PRO A 54 -6.062 3.026 -1.836 1.00 0.12 C ATOM 793 O PRO A 54 -5.450 3.219 -0.785 1.00 0.12 O ATOM 794 CB PRO A 54 -8.145 2.004 -0.919 1.00 0.14 C ATOM 795 CG PRO A 54 -8.393 0.623 -0.429 1.00 0.18 C ATOM 796 CD PRO A 54 -7.068 -0.073 -0.495 1.00 0.19 C ATOM 0 HA PRO A 54 -7.397 1.875 -2.992 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.839 2.662 -0.106 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.046 2.435 -1.356 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.780 0.632 0.590 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.134 0.115 -1.047 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.505 0.042 0.431 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.182 -1.143 -0.668 1.00 0.19 H new ATOM 801 N ALA A 55 -5.923 3.798 -2.905 1.00 0.13 N ATOM 802 CA ALA A 55 -5.057 4.970 -2.901 1.00 0.13 C ATOM 803 C ALA A 55 -5.554 5.996 -1.887 1.00 0.14 C ATOM 804 O ALA A 55 -4.776 6.779 -1.348 1.00 0.18 O ATOM 805 CB ALA A 55 -5.004 5.582 -4.288 1.00 0.15 C ATOM 0 H ALA A 55 -6.401 3.633 -3.791 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.052 4.661 -2.614 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.354 6.457 -4.275 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.612 4.850 -4.994 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.007 5.879 -4.593 1.00 0.15 H new ATOM 811 N ALA A 56 -6.854 5.969 -1.619 1.00 0.12 N ATOM 812 CA ALA A 56 -7.466 6.891 -0.668 1.00 0.13 C ATOM 813 C ALA A 56 -7.148 6.501 0.773 1.00 0.13 C ATOM 814 O ALA A 56 -7.546 7.191 1.709 1.00 0.20 O ATOM 815 CB ALA A 56 -8.974 6.937 -0.870 1.00 0.16 C ATOM 0 H ALA A 56 -7.508 5.315 -2.049 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.047 7.880 -0.852 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.416 7.629 -0.153 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.195 7.273 -1.883 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.392 5.942 -0.719 1.00 0.16 H new ATOM 821 N TYR A 57 -6.439 5.396 0.946 1.00 0.10 N ATOM 822 CA TYR A 57 -6.094 4.904 2.279 1.00 0.10 C ATOM 823 C TYR A 57 -4.631 5.157 2.582 1.00 0.12 C ATOM 824 O TYR A 57 -4.141 4.825 3.661 1.00 0.15 O ATOM 825 CB TYR A 57 -6.383 3.406 2.400 1.00 0.10 C ATOM 826 CG TYR A 57 -7.833 3.069 2.669 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.850 3.549 1.854 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.179 2.263 3.745 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.171 3.235 2.102 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.497 1.942 4.000 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.491 2.432 3.175 1.00 0.17 C ATOM 832 OH TYR A 57 -11.807 2.111 3.419 1.00 0.22 O ATOM 0 H TYR A 57 -6.089 4.819 0.181 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.709 5.445 2.998 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.073 2.913 1.479 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.772 2.994 3.203 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.603 4.179 1.012 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.404 1.881 4.393 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -10.950 3.617 1.458 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.750 1.311 4.840 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.862 1.537 4.211 1.00 0.22 H new ATOM 841 N VAL A 58 -3.945 5.767 1.640 1.00 0.15 N ATOM 842 CA VAL A 58 -2.508 5.908 1.728 1.00 0.17 C ATOM 843 C VAL A 58 -2.080 7.332 1.360 1.00 0.23 C ATOM 844 O VAL A 58 -2.721 7.992 0.542 1.00 0.30 O ATOM 845 CB VAL A 58 -1.835 4.849 0.821 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.890 5.476 -0.184 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.116 3.797 1.652 1.00 0.19 C ATOM 0 H VAL A 58 -4.361 6.174 0.802 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.185 5.736 2.755 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.630 4.361 0.258 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.441 4.695 -0.798 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.442 6.166 -0.821 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.105 6.018 0.344 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.652 3.065 0.990 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.348 4.276 2.259 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.832 3.295 2.303 1.00 0.19 H new ATOM 857 N LYS A 59 -1.014 7.813 1.989 1.00 0.23 N ATOM 858 CA LYS A 59 -0.519 9.158 1.724 1.00 0.29 C ATOM 859 C LYS A 59 0.973 9.126 1.423 1.00 0.22 C ATOM 860 O LYS A 59 1.723 8.384 2.060 1.00 0.19 O ATOM 861 CB LYS A 59 -0.786 10.073 2.927 1.00 0.40 C ATOM 862 CG LYS A 59 -0.465 11.547 2.689 1.00 0.59 C ATOM 863 CD LYS A 59 -0.482 12.341 3.986 1.00 0.75 C ATOM 864 CE LYS A 59 0.705 11.990 4.870 1.00 0.83 C ATOM 865 NZ LYS A 59 0.739 12.817 6.106 1.00 1.14 N ATOM 0 H LYS A 59 -0.478 7.294 2.684 1.00 0.23 H new ATOM 0 HA LYS A 59 -1.047 9.551 0.855 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.835 9.984 3.208 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.198 9.719 3.774 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.515 11.635 2.221 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.190 11.970 1.993 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.467 13.407 3.761 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.409 12.142 4.524 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.657 10.935 5.140 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.629 12.134 4.311 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.562 12.548 6.681 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.810 13.822 5.849 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.132 12.660 6.653 1.00 1.14 H new ATOM 875 N LYS A 60 1.388 9.927 0.448 1.00 0.29 N ATOM 876 CA LYS A 60 2.797 10.041 0.078 1.00 0.28 C ATOM 877 C LYS A 60 3.651 10.524 1.237 1.00 0.28 C ATOM 878 O LYS A 60 3.388 11.576 1.822 1.00 0.32 O ATOM 879 CB LYS A 60 2.982 11.020 -1.083 1.00 0.35 C ATOM 880 CG LYS A 60 2.596 10.475 -2.444 1.00 0.65 C ATOM 881 CD LYS A 60 3.552 9.388 -2.892 1.00 0.52 C ATOM 882 CE LYS A 60 3.918 9.533 -4.368 1.00 1.02 C ATOM 883 NZ LYS A 60 4.814 10.696 -4.610 1.00 1.62 N ATOM 0 H LYS A 60 0.763 10.513 -0.106 1.00 0.29 H new ATOM 0 HA LYS A 60 3.116 9.041 -0.215 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.390 11.913 -0.884 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.026 11.330 -1.115 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.582 10.077 -2.405 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.593 11.284 -3.175 1.00 0.65 H new ATOM 0 HD2 LYS A 60 4.458 9.427 -2.287 1.00 0.52 H new ATOM 0 HD3 LYS A 60 3.098 8.411 -2.724 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.407 8.621 -4.711 1.00 1.02 H new ATOM 0 HE3 LYS A 60 3.008 9.648 -4.957 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 5.065 10.737 -5.619 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.325 11.573 -4.338 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.679 10.592 -4.042 1.00 1.62 H new ATOM 893 N LEU A 61 4.664 9.744 1.572 1.00 0.32 N ATOM 894 CA LEU A 61 5.729 10.224 2.432 1.00 0.41 C ATOM 895 C LEU A 61 6.781 10.908 1.565 1.00 0.65 C ATOM 896 O LEU A 61 7.463 11.835 2.001 1.00 0.95 O ATOM 897 CB LEU A 61 6.361 9.071 3.221 1.00 0.39 C ATOM 898 CG LEU A 61 5.409 8.269 4.113 1.00 0.37 C ATOM 899 CD1 LEU A 61 6.136 7.083 4.724 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.823 9.143 5.212 1.00 0.46 C ATOM 0 H LEU A 61 4.771 8.778 1.262 1.00 0.32 H new ATOM 0 HA LEU A 61 5.319 10.931 3.153 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.829 8.386 2.514 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.157 9.477 3.845 1.00 0.39 H new ATOM 0 HG LEU A 61 4.590 7.905 3.492 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.448 6.521 5.356 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.510 6.437 3.930 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.972 7.439 5.325 1.00 0.50 H new ATOM 0 HD21 LEU A 61 4.151 8.548 5.830 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.629 9.540 5.830 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.269 9.968 4.764 1.00 0.46 H new ATOM 911 N ASP A 62 6.875 10.456 0.321 1.00 0.65 N ATOM 912 CA ASP A 62 7.818 11.000 -0.639 1.00 0.91 C ATOM 913 C ASP A 62 7.080 11.465 -1.884 1.00 1.30 C ATOM 914 O ASP A 62 6.784 10.620 -2.757 1.00 1.77 O ATOM 915 CB ASP A 62 8.872 9.954 -1.012 1.00 1.59 C ATOM 916 CG ASP A 62 10.025 9.907 -0.028 1.00 2.26 C ATOM 917 OD1 ASP A 62 9.844 9.343 1.072 1.00 2.89 O ATOM 918 OD2 ASP A 62 11.116 10.431 -0.343 1.00 2.71 O ATOM 919 OXT ASP A 62 6.778 12.671 -1.977 1.00 2.09 O ATOM 0 H ASP A 62 6.297 9.701 -0.048 1.00 0.65 H new ATOM 0 HA ASP A 62 8.324 11.852 -0.185 1.00 0.91 H new ATOM 0 HB2 ASP A 62 8.402 8.972 -1.061 1.00 1.59 H new ATOM 0 HB3 ASP A 62 9.258 10.173 -2.008 1.00 1.59 H new TER 923 ASP A 62