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 Set 1.1: A 16 GLN : amide:sc= -0.23 K(o=0.92,f=-8.7!) USER MOD Set 1.2: A 24 THR OG1 : rot -121:sc= 1.15 USER MOD Single : A 1 MET CE :methyl 146:sc= -0.305 (180deg=-1.17) USER MOD Single : A 1 MET N :NH3+ 179:sc= -0.129 (180deg=-0.133) USER MOD Single : A 4 THR OG1 : rot 12:sc= 0.755 USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 0.283 (180deg=-0.0109!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 88:sc= 0.0148 USER MOD Single : A 18 LYS NZ :NH3+ -111:sc= 0.0692 (180deg=0) USER MOD Single : A 19 SER OG : rot -53:sc= 1.22 USER MOD Single : A 25 MET CE :methyl -107:sc= -9.44! (180deg=-12.7!) USER MOD Single : A 26 LYS NZ :NH3+ -119:sc= 0.061 (180deg=0.0445) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -3:sc= -2.29 USER MOD Single : A 35 ASN : amide:sc= -2.14! C(o=-2.1!,f=-12!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -39:sc= 0.0797 USER MOD Single : A 38 ASN : amide:sc= 0.283 K(o=0.28,f=-11!) 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= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= -0.396 K(o=-0.4,f=-2.1) 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+ -154:sc= -0.144 (180deg=-0.726) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.765 -9.860 3.288 1.00 6.61 N ATOM 2 CA MET A 1 10.950 -9.166 4.313 1.00 6.45 C ATOM 3 C MET A 1 11.449 -7.748 4.557 1.00 5.72 C ATOM 4 O MET A 1 10.991 -7.079 5.482 1.00 6.03 O ATOM 5 CB MET A 1 10.973 -9.937 5.635 1.00 7.39 C ATOM 6 CG MET A 1 10.174 -11.227 5.616 1.00 7.93 C ATOM 7 SD MET A 1 10.151 -12.050 7.222 1.00 8.97 S ATOM 8 CE MET A 1 9.446 -10.757 8.246 1.00 9.50 C ATOM 0 H1 MET A 1 11.409 -10.828 3.158 1.00 6.61 H new ATOM 0 H2 MET A 1 11.702 -9.345 2.387 1.00 6.61 H new ATOM 0 H3 MET A 1 12.757 -9.895 3.598 1.00 6.61 H new ATOM 0 HA MET A 1 9.929 -9.119 3.933 1.00 6.45 H new ATOM 0 HB2 MET A 1 12.007 -10.167 5.891 1.00 7.39 H new ATOM 0 HB3 MET A 1 10.585 -9.294 6.425 1.00 7.39 H new ATOM 0 HG2 MET A 1 9.151 -11.012 5.307 1.00 7.93 H new ATOM 0 HG3 MET A 1 10.597 -11.902 4.872 1.00 7.93 H new ATOM 0 HE1 MET A 1 8.828 -11.205 9.024 1.00 9.50 H new ATOM 0 HE2 MET A 1 10.248 -10.180 8.707 1.00 9.50 H new ATOM 0 HE3 MET A 1 8.834 -10.098 7.630 1.00 9.50 H new ATOM 18 N ASP A 2 12.376 -7.279 3.729 1.00 5.02 N ATOM 19 CA ASP A 2 12.960 -5.958 3.929 1.00 4.47 C ATOM 20 C ASP A 2 13.612 -5.442 2.649 1.00 3.57 C ATOM 21 O ASP A 2 14.792 -5.667 2.393 1.00 3.73 O ATOM 22 CB ASP A 2 13.971 -5.970 5.092 1.00 5.07 C ATOM 23 CG ASP A 2 15.062 -7.015 4.940 1.00 5.46 C ATOM 24 OD1 ASP A 2 14.756 -8.223 5.031 1.00 5.85 O ATOM 25 OD2 ASP A 2 16.235 -6.636 4.734 1.00 5.73 O ATOM 0 H ASP A 2 12.736 -7.787 2.921 1.00 5.02 H new ATOM 0 HA ASP A 2 12.151 -5.276 4.191 1.00 4.47 H new ATOM 0 HB2 ASP A 2 14.432 -4.985 5.172 1.00 5.07 H new ATOM 0 HB3 ASP A 2 13.436 -6.148 6.025 1.00 5.07 H new ATOM 29 N GLU A 3 12.819 -4.781 1.825 1.00 3.15 N ATOM 30 CA GLU A 3 13.345 -4.110 0.643 1.00 2.82 C ATOM 31 C GLU A 3 13.084 -2.615 0.739 1.00 2.56 C ATOM 32 O GLU A 3 13.966 -1.852 1.134 1.00 2.98 O ATOM 33 CB GLU A 3 12.738 -4.680 -0.642 1.00 3.39 C ATOM 34 CG GLU A 3 13.429 -4.182 -1.900 1.00 3.90 C ATOM 35 CD GLU A 3 12.469 -3.557 -2.883 1.00 4.43 C ATOM 36 OE1 GLU A 3 12.065 -2.394 -2.671 1.00 4.86 O ATOM 37 OE2 GLU A 3 12.108 -4.223 -3.876 1.00 4.85 O ATOM 0 H GLU A 3 11.810 -4.693 1.949 1.00 3.15 H new ATOM 0 HA GLU A 3 14.420 -4.284 0.603 1.00 2.82 H new ATOM 0 HB2 GLU A 3 12.793 -5.768 -0.611 1.00 3.39 H new ATOM 0 HB3 GLU A 3 11.682 -4.415 -0.686 1.00 3.39 H new ATOM 0 HG2 GLU A 3 14.190 -3.451 -1.627 1.00 3.90 H new ATOM 0 HG3 GLU A 3 13.944 -5.014 -2.380 1.00 3.90 H new ATOM 42 N THR A 4 11.865 -2.215 0.385 1.00 2.30 N ATOM 43 CA THR A 4 11.398 -0.830 0.528 1.00 2.03 C ATOM 44 C THR A 4 12.358 0.164 -0.140 1.00 2.04 C ATOM 45 O THR A 4 12.578 1.268 0.359 1.00 2.25 O ATOM 46 CB THR A 4 11.199 -0.446 2.025 1.00 2.19 C ATOM 47 OG1 THR A 4 12.431 -0.552 2.754 1.00 2.73 O ATOM 48 CG2 THR A 4 10.151 -1.335 2.691 1.00 2.37 C ATOM 0 H THR A 4 11.166 -2.843 -0.012 1.00 2.30 H new ATOM 0 HA THR A 4 10.434 -0.772 0.022 1.00 2.03 H new ATOM 0 HB THR A 4 10.855 0.588 2.044 1.00 2.19 H new ATOM 0 HG1 THR A 4 13.175 -0.659 2.125 1.00 2.73 H new ATOM 0 HG21 THR A 4 10.035 -1.042 3.734 1.00 2.37 H new ATOM 0 HG22 THR A 4 9.198 -1.223 2.175 1.00 2.37 H new ATOM 0 HG23 THR A 4 10.471 -2.376 2.640 1.00 2.37 H new ATOM 56 N GLY A 5 12.890 -0.215 -1.294 1.00 2.08 N ATOM 57 CA GLY A 5 13.923 0.584 -1.932 1.00 2.26 C ATOM 58 C GLY A 5 13.385 1.603 -2.919 1.00 1.65 C ATOM 59 O GLY A 5 14.027 1.882 -3.934 1.00 1.89 O ATOM 0 H GLY A 5 12.627 -1.060 -1.801 1.00 2.08 H new ATOM 0 HA2 GLY A 5 14.495 1.103 -1.163 1.00 2.26 H new ATOM 0 HA3 GLY A 5 14.615 -0.080 -2.450 1.00 2.26 H new ATOM 63 N LYS A 6 12.211 2.154 -2.637 1.00 1.20 N ATOM 64 CA LYS A 6 11.637 3.210 -3.459 1.00 0.93 C ATOM 65 C LYS A 6 10.562 3.960 -2.680 1.00 0.84 C ATOM 66 O LYS A 6 10.455 3.801 -1.462 1.00 1.37 O ATOM 67 CB LYS A 6 11.081 2.680 -4.796 1.00 1.17 C ATOM 68 CG LYS A 6 10.032 1.575 -4.686 1.00 1.47 C ATOM 69 CD LYS A 6 10.669 0.198 -4.595 1.00 1.53 C ATOM 70 CE LYS A 6 9.628 -0.904 -4.707 1.00 2.09 C ATOM 71 NZ LYS A 6 10.235 -2.254 -4.604 1.00 2.44 N ATOM 0 H LYS A 6 11.635 1.884 -1.840 1.00 1.20 H new ATOM 0 HA LYS A 6 12.442 3.902 -3.709 1.00 0.93 H new ATOM 0 HB2 LYS A 6 10.646 3.516 -5.344 1.00 1.17 H new ATOM 0 HB3 LYS A 6 11.914 2.307 -5.392 1.00 1.17 H new ATOM 0 HG2 LYS A 6 9.413 1.748 -3.806 1.00 1.47 H new ATOM 0 HG3 LYS A 6 9.372 1.613 -5.552 1.00 1.47 H new ATOM 0 HD2 LYS A 6 11.408 0.084 -5.388 1.00 1.53 H new ATOM 0 HD3 LYS A 6 11.201 0.103 -3.648 1.00 1.53 H new ATOM 0 HE2 LYS A 6 8.883 -0.780 -3.921 1.00 2.09 H new ATOM 0 HE3 LYS A 6 9.105 -0.813 -5.659 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 9.517 -2.975 -4.820 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 11.020 -2.334 -5.281 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 10.594 -2.401 -3.639 1.00 2.44 H new ATOM 81 N GLU A 7 9.794 4.780 -3.394 1.00 0.56 N ATOM 82 CA GLU A 7 8.775 5.658 -2.801 1.00 0.49 C ATOM 83 C GLU A 7 7.945 4.946 -1.735 1.00 0.37 C ATOM 84 O GLU A 7 7.411 3.858 -1.965 1.00 0.49 O ATOM 85 CB GLU A 7 7.839 6.221 -3.882 1.00 0.62 C ATOM 86 CG GLU A 7 8.497 7.218 -4.831 1.00 1.05 C ATOM 87 CD GLU A 7 9.556 6.600 -5.721 1.00 1.82 C ATOM 88 OE1 GLU A 7 9.193 6.013 -6.766 1.00 2.28 O ATOM 89 OE2 GLU A 7 10.757 6.692 -5.385 1.00 2.52 O ATOM 0 H GLU A 7 9.858 4.858 -4.409 1.00 0.56 H new ATOM 0 HA GLU A 7 9.314 6.475 -2.322 1.00 0.49 H new ATOM 0 HB2 GLU A 7 7.439 5.392 -4.466 1.00 0.62 H new ATOM 0 HB3 GLU A 7 6.993 6.706 -3.395 1.00 0.62 H new ATOM 0 HG2 GLU A 7 7.729 7.673 -5.456 1.00 1.05 H new ATOM 0 HG3 GLU A 7 8.948 8.020 -4.247 1.00 1.05 H new ATOM 94 N LEU A 8 7.849 5.567 -0.568 1.00 0.29 N ATOM 95 CA LEU A 8 7.115 4.992 0.547 1.00 0.21 C ATOM 96 C LEU A 8 5.794 5.713 0.787 1.00 0.19 C ATOM 97 O LEU A 8 5.604 6.867 0.394 1.00 0.25 O ATOM 98 CB LEU A 8 7.964 5.024 1.819 1.00 0.23 C ATOM 99 CG LEU A 8 9.195 4.118 1.792 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.080 4.363 3.007 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.782 2.655 1.721 1.00 0.28 C ATOM 0 H LEU A 8 8.273 6.473 -0.370 1.00 0.29 H new ATOM 0 HA LEU A 8 6.890 3.957 0.289 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.289 6.049 1.996 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.338 4.737 2.664 1.00 0.23 H new ATOM 0 HG LEU A 8 9.771 4.359 0.899 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.948 3.706 2.963 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.411 5.402 3.013 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.515 4.157 3.916 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.672 2.026 1.703 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.179 2.405 2.594 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.199 2.485 0.816 1.00 0.28 H new ATOM 112 N VAL A 9 4.889 5.008 1.441 1.00 0.14 N ATOM 113 CA VAL A 9 3.572 5.531 1.775 1.00 0.13 C ATOM 114 C VAL A 9 3.184 5.157 3.191 1.00 0.12 C ATOM 115 O VAL A 9 3.687 4.182 3.755 1.00 0.14 O ATOM 116 CB VAL A 9 2.470 5.020 0.824 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.504 5.771 -0.493 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.590 3.518 0.595 1.00 0.18 C ATOM 0 H VAL A 9 5.045 4.051 1.758 1.00 0.14 H new ATOM 0 HA VAL A 9 3.648 6.614 1.673 1.00 0.13 H new ATOM 0 HB VAL A 9 1.507 5.208 1.299 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.718 5.394 -1.147 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.345 6.834 -0.310 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.474 5.626 -0.969 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.800 3.188 -0.079 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.561 3.294 0.153 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.496 2.996 1.547 1.00 0.18 H new ATOM 128 N LEU A 10 2.287 5.942 3.757 1.00 0.13 N ATOM 129 CA LEU A 10 1.769 5.686 5.089 1.00 0.14 C ATOM 130 C LEU A 10 0.353 5.158 4.997 1.00 0.12 C ATOM 131 O LEU A 10 -0.441 5.644 4.191 1.00 0.14 O ATOM 132 CB LEU A 10 1.781 6.963 5.931 1.00 0.19 C ATOM 133 CG LEU A 10 1.187 6.819 7.336 1.00 0.25 C ATOM 134 CD1 LEU A 10 2.145 6.080 8.261 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.828 8.181 7.902 1.00 0.59 C ATOM 0 H LEU A 10 1.898 6.772 3.309 1.00 0.13 H new ATOM 0 HA LEU A 10 2.408 4.944 5.568 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.810 7.310 6.022 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.229 7.737 5.397 1.00 0.19 H new ATOM 0 HG LEU A 10 0.275 6.227 7.262 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.699 5.992 9.252 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.342 5.085 7.862 1.00 0.57 H new ATOM 0 HD13 LEU A 10 3.081 6.634 8.333 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.407 8.061 8.900 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.724 8.799 7.958 1.00 0.59 H new ATOM 0 HD23 LEU A 10 0.095 8.662 7.255 1.00 0.59 H new ATOM 146 N ALA A 11 0.045 4.165 5.809 1.00 0.13 N ATOM 147 CA ALA A 11 -1.294 3.622 5.855 1.00 0.13 C ATOM 148 C ALA A 11 -2.166 4.441 6.799 1.00 0.12 C ATOM 149 O ALA A 11 -2.004 4.371 8.021 1.00 0.15 O ATOM 150 CB ALA A 11 -1.257 2.170 6.293 1.00 0.16 C ATOM 0 H ALA A 11 0.706 3.719 6.445 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.726 3.672 4.855 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.272 1.773 6.323 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.662 1.592 5.586 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.810 2.100 7.285 1.00 0.16 H new ATOM 156 N LEU A 12 -3.069 5.234 6.234 1.00 0.12 N ATOM 157 CA LEU A 12 -3.940 6.092 7.025 1.00 0.14 C ATOM 158 C LEU A 12 -5.000 5.297 7.772 1.00 0.15 C ATOM 159 O LEU A 12 -5.442 5.706 8.845 1.00 0.21 O ATOM 160 CB LEU A 12 -4.622 7.141 6.144 1.00 0.17 C ATOM 161 CG LEU A 12 -3.753 8.335 5.746 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.617 7.913 4.838 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.602 9.410 5.083 1.00 0.56 C ATOM 0 H LEU A 12 -3.217 5.300 5.227 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.305 6.590 7.758 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -4.975 6.653 5.236 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.502 7.514 6.668 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.313 8.748 6.654 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.019 8.785 4.574 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -1.990 7.186 5.354 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.023 7.464 3.932 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -3.970 10.253 4.805 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.074 9.001 4.190 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.371 9.747 5.778 1.00 0.56 H new ATOM 174 N TYR A 13 -5.418 4.176 7.210 1.00 0.13 N ATOM 175 CA TYR A 13 -6.479 3.386 7.812 1.00 0.14 C ATOM 176 C TYR A 13 -6.132 1.911 7.754 1.00 0.16 C ATOM 177 O TYR A 13 -5.175 1.513 7.088 1.00 0.20 O ATOM 178 CB TYR A 13 -7.812 3.615 7.087 1.00 0.15 C ATOM 179 CG TYR A 13 -8.044 5.042 6.648 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.483 5.992 7.558 1.00 0.19 C ATOM 181 CD2 TYR A 13 -7.842 5.435 5.333 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.708 7.296 7.175 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.064 6.741 4.941 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.440 7.663 5.819 1.00 0.20 C ATOM 185 OH TYR A 13 -8.727 8.968 5.483 1.00 0.25 O ATOM 0 H TYR A 13 -5.042 3.794 6.343 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.580 3.700 8.851 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -7.852 2.967 6.212 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.627 3.313 7.745 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.651 5.704 8.585 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.507 4.710 4.606 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.078 8.024 7.882 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -7.930 7.016 3.905 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.509 9.118 4.540 1.00 0.25 H new ATOM 194 N ASP A 14 -6.911 1.109 8.454 1.00 0.17 N ATOM 195 CA ASP A 14 -6.784 -0.334 8.386 1.00 0.21 C ATOM 196 C ASP A 14 -7.640 -0.849 7.243 1.00 0.22 C ATOM 197 O ASP A 14 -8.828 -0.530 7.153 1.00 0.38 O ATOM 198 CB ASP A 14 -7.225 -0.980 9.699 1.00 0.30 C ATOM 199 CG ASP A 14 -7.003 -2.480 9.714 1.00 1.23 C ATOM 200 OD1 ASP A 14 -5.895 -2.923 10.096 1.00 1.92 O ATOM 201 OD2 ASP A 14 -7.927 -3.225 9.326 1.00 1.78 O ATOM 0 H ASP A 14 -7.645 1.436 9.082 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.739 -0.593 8.216 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -6.676 -0.527 10.525 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.282 -0.771 9.866 1.00 0.30 H new ATOM 205 N TYR A 15 -7.040 -1.624 6.368 1.00 0.22 N ATOM 206 CA TYR A 15 -7.741 -2.140 5.209 1.00 0.20 C ATOM 207 C TYR A 15 -7.534 -3.639 5.094 1.00 0.22 C ATOM 208 O TYR A 15 -6.434 -4.134 5.307 1.00 0.29 O ATOM 209 CB TYR A 15 -7.261 -1.451 3.930 1.00 0.23 C ATOM 210 CG TYR A 15 -7.909 -2.008 2.685 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.258 -1.800 2.418 1.00 0.23 C ATOM 212 CD2 TYR A 15 -7.162 -2.724 1.763 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.840 -2.299 1.268 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.734 -3.223 0.613 1.00 0.27 C ATOM 215 CZ TYR A 15 -9.132 -3.061 0.420 1.00 0.29 C ATOM 216 OH TYR A 15 -9.645 -3.511 -0.781 1.00 0.37 O ATOM 0 H TYR A 15 -6.064 -1.913 6.436 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.804 -1.934 5.337 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.472 -0.384 3.997 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.179 -1.558 3.850 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.859 -1.241 3.119 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -6.112 -2.894 1.949 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.873 -2.074 1.050 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -7.131 -3.728 -0.127 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.485 -2.840 -1.477 1.00 0.37 H new ATOM 225 N GLN A 16 -8.590 -4.351 4.745 1.00 0.21 N ATOM 226 CA GLN A 16 -8.526 -5.797 4.619 1.00 0.27 C ATOM 227 C GLN A 16 -8.591 -6.187 3.150 1.00 0.25 C ATOM 228 O GLN A 16 -9.445 -5.696 2.408 1.00 0.27 O ATOM 229 CB GLN A 16 -9.680 -6.445 5.396 1.00 0.40 C ATOM 230 CG GLN A 16 -9.656 -7.967 5.399 1.00 0.73 C ATOM 231 CD GLN A 16 -8.496 -8.546 6.189 1.00 0.69 C ATOM 232 OE1 GLN A 16 -7.434 -7.942 6.298 1.00 1.44 O ATOM 233 NE2 GLN A 16 -8.690 -9.730 6.740 1.00 1.35 N ATOM 0 H GLN A 16 -9.506 -3.950 4.543 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.584 -6.153 5.037 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.653 -6.091 6.426 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.625 -6.109 4.968 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.592 -8.338 5.816 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.601 -8.325 4.371 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -9.587 -10.204 6.629 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.943 -10.171 7.277 1.00 1.35 H new ATOM 240 N GLU A 17 -7.671 -7.041 2.723 1.00 0.24 N ATOM 241 CA GLU A 17 -7.653 -7.511 1.347 1.00 0.25 C ATOM 242 C GLU A 17 -8.910 -8.315 1.033 1.00 0.30 C ATOM 243 O GLU A 17 -9.517 -8.915 1.922 1.00 0.36 O ATOM 244 CB GLU A 17 -6.379 -8.325 1.073 1.00 0.28 C ATOM 245 CG GLU A 17 -6.110 -9.457 2.070 1.00 0.35 C ATOM 246 CD GLU A 17 -6.798 -10.756 1.704 1.00 0.73 C ATOM 247 OE1 GLU A 17 -6.502 -11.312 0.627 1.00 0.86 O ATOM 248 OE2 GLU A 17 -7.659 -11.214 2.481 1.00 1.23 O ATOM 0 H GLU A 17 -6.929 -7.421 3.310 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.644 -6.646 0.684 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.446 -8.751 0.072 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.525 -7.648 1.075 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -5.035 -9.629 2.133 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -6.441 -9.145 3.061 1.00 0.35 H new ATOM 253 N LYS A 18 -9.320 -8.292 -0.225 1.00 0.41 N ATOM 254 CA LYS A 18 -10.503 -9.018 -0.655 1.00 0.51 C ATOM 255 C LYS A 18 -10.084 -10.270 -1.411 1.00 0.55 C ATOM 256 O LYS A 18 -10.658 -11.345 -1.236 1.00 0.68 O ATOM 257 CB LYS A 18 -11.381 -8.125 -1.537 1.00 0.64 C ATOM 258 CG LYS A 18 -11.839 -6.848 -0.841 1.00 0.96 C ATOM 259 CD LYS A 18 -12.576 -5.920 -1.795 1.00 1.03 C ATOM 260 CE LYS A 18 -11.686 -5.493 -2.952 1.00 1.00 C ATOM 261 NZ LYS A 18 -12.349 -4.498 -3.832 1.00 1.48 N ATOM 0 H LYS A 18 -8.849 -7.776 -0.968 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.084 -9.310 0.220 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -10.827 -7.860 -2.438 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.257 -8.690 -1.856 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.491 -7.103 -0.005 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.975 -6.330 -0.425 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.462 -6.423 -2.182 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -12.920 -5.038 -1.254 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -10.761 -5.070 -2.560 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.411 -6.369 -3.539 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.558 -4.934 -4.753 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -13.235 -4.180 -3.391 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -11.719 -3.682 -3.970 1.00 1.48 H new ATOM 271 N SER A 19 -9.074 -10.115 -2.248 1.00 0.60 N ATOM 272 CA SER A 19 -8.491 -11.222 -2.974 1.00 0.70 C ATOM 273 C SER A 19 -6.974 -11.096 -2.917 1.00 0.63 C ATOM 274 O SER A 19 -6.466 -10.061 -2.482 1.00 0.52 O ATOM 275 CB SER A 19 -8.993 -11.216 -4.422 1.00 0.85 C ATOM 276 OG SER A 19 -8.692 -9.992 -5.072 1.00 1.32 O ATOM 0 H SER A 19 -8.636 -9.214 -2.442 1.00 0.60 H new ATOM 0 HA SER A 19 -8.786 -12.169 -2.523 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.538 -12.041 -4.969 1.00 0.85 H new ATOM 0 HB3 SER A 19 -10.070 -11.381 -4.435 1.00 0.85 H new ATOM 0 HG SER A 19 -9.024 -9.245 -4.532 1.00 1.32 H new ATOM 281 N PRO A 20 -6.225 -12.133 -3.340 1.00 0.75 N ATOM 282 CA PRO A 20 -4.752 -12.111 -3.329 1.00 0.76 C ATOM 283 C PRO A 20 -4.152 -10.928 -4.095 1.00 0.63 C ATOM 284 O PRO A 20 -2.970 -10.613 -3.936 1.00 0.67 O ATOM 285 CB PRO A 20 -4.386 -13.427 -4.012 1.00 0.95 C ATOM 286 CG PRO A 20 -5.538 -14.315 -3.727 1.00 1.06 C ATOM 287 CD PRO A 20 -6.737 -13.424 -3.838 1.00 0.94 C ATOM 0 HA PRO A 20 -4.362 -12.000 -2.317 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -4.242 -13.293 -5.084 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -3.458 -13.838 -3.614 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -5.589 -15.139 -4.439 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -5.462 -14.756 -2.733 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -7.093 -13.350 -4.865 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -7.570 -13.789 -3.237 1.00 0.94 H new ATOM 292 N ALA A 21 -4.958 -10.276 -4.929 1.00 0.54 N ATOM 293 CA ALA A 21 -4.504 -9.103 -5.666 1.00 0.43 C ATOM 294 C ALA A 21 -4.407 -7.885 -4.752 1.00 0.29 C ATOM 295 O ALA A 21 -3.669 -6.948 -5.036 1.00 0.25 O ATOM 296 CB ALA A 21 -5.429 -8.810 -6.837 1.00 0.47 C ATOM 0 H ALA A 21 -5.926 -10.540 -5.110 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.509 -9.319 -6.055 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -5.071 -7.931 -7.372 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.443 -9.665 -7.512 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.437 -8.624 -6.467 1.00 0.47 H new ATOM 302 N GLU A 22 -5.154 -7.909 -3.654 1.00 0.28 N ATOM 303 CA GLU A 22 -5.115 -6.835 -2.662 1.00 0.22 C ATOM 304 C GLU A 22 -4.265 -7.265 -1.470 1.00 0.20 C ATOM 305 O GLU A 22 -3.999 -8.455 -1.292 1.00 0.25 O ATOM 306 CB GLU A 22 -6.531 -6.470 -2.170 1.00 0.26 C ATOM 307 CG GLU A 22 -7.452 -5.885 -3.235 1.00 0.35 C ATOM 308 CD GLU A 22 -8.055 -6.936 -4.142 1.00 0.92 C ATOM 309 OE1 GLU A 22 -8.841 -7.775 -3.646 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.754 -6.930 -5.352 1.00 1.28 O ATOM 0 H GLU A 22 -5.799 -8.665 -3.425 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.678 -5.957 -3.137 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.998 -7.365 -1.759 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.442 -5.753 -1.354 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -8.254 -5.331 -2.748 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.892 -5.171 -3.839 1.00 0.35 H new ATOM 315 N VAL A 23 -3.826 -6.308 -0.663 1.00 0.16 N ATOM 316 CA VAL A 23 -3.140 -6.629 0.585 1.00 0.17 C ATOM 317 C VAL A 23 -3.746 -5.872 1.758 1.00 0.16 C ATOM 318 O VAL A 23 -4.369 -4.823 1.589 1.00 0.21 O ATOM 319 CB VAL A 23 -1.621 -6.346 0.534 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.895 -7.405 -0.278 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.343 -4.959 -0.028 1.00 0.20 C ATOM 0 H VAL A 23 -3.931 -5.310 -0.847 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.276 -7.701 0.725 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.243 -6.382 1.556 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.172 -7.181 -0.297 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.052 -8.383 0.176 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.283 -7.412 -1.297 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.267 -4.785 -0.053 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.745 -4.888 -1.039 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.817 -4.208 0.605 1.00 0.20 H new ATOM 331 N THR A 24 -3.561 -6.421 2.944 1.00 0.18 N ATOM 332 CA THR A 24 -4.064 -5.819 4.162 1.00 0.20 C ATOM 333 C THR A 24 -3.059 -4.812 4.712 1.00 0.25 C ATOM 334 O THR A 24 -1.907 -5.158 4.986 1.00 0.36 O ATOM 335 CB THR A 24 -4.344 -6.901 5.224 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.346 -7.806 4.744 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.794 -6.291 6.543 1.00 0.29 C ATOM 0 H THR A 24 -3.058 -7.296 3.089 1.00 0.18 H new ATOM 0 HA THR A 24 -4.995 -5.303 3.926 1.00 0.20 H new ATOM 0 HB THR A 24 -3.414 -7.440 5.403 1.00 0.26 H new ATOM 0 HG1 THR A 24 -6.110 -7.804 5.358 1.00 0.31 H new ATOM 0 HG21 THR A 24 -4.982 -7.085 7.266 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.014 -5.631 6.923 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.709 -5.720 6.386 1.00 0.29 H new ATOM 345 N MET A 25 -3.488 -3.567 4.861 1.00 0.24 N ATOM 346 CA MET A 25 -2.633 -2.551 5.450 1.00 0.28 C ATOM 347 C MET A 25 -3.151 -2.189 6.829 1.00 0.21 C ATOM 348 O MET A 25 -4.353 -2.271 7.091 1.00 0.28 O ATOM 349 CB MET A 25 -2.542 -1.293 4.574 1.00 0.37 C ATOM 350 CG MET A 25 -3.806 -0.445 4.581 1.00 0.38 C ATOM 351 SD MET A 25 -3.560 1.214 3.915 1.00 0.60 S ATOM 352 CE MET A 25 -2.781 0.854 2.350 1.00 1.10 C ATOM 0 H MET A 25 -4.414 -3.240 4.585 1.00 0.24 H new ATOM 0 HA MET A 25 -1.628 -2.965 5.527 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.705 -0.684 4.916 1.00 0.37 H new ATOM 0 HB3 MET A 25 -2.322 -1.591 3.549 1.00 0.37 H new ATOM 0 HG2 MET A 25 -4.577 -0.951 4.000 1.00 0.38 H new ATOM 0 HG3 MET A 25 -4.177 -0.367 5.603 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.724 1.116 2.401 1.00 1.10 H new ATOM 0 HE2 MET A 25 -2.881 -0.209 2.130 1.00 1.10 H new ATOM 0 HE3 MET A 25 -3.261 1.435 1.562 1.00 1.10 H new ATOM 360 N LYS A 26 -2.245 -1.804 7.706 1.00 0.24 N ATOM 361 CA LYS A 26 -2.605 -1.455 9.071 1.00 0.24 C ATOM 362 C LYS A 26 -2.244 -0.005 9.333 1.00 0.14 C ATOM 363 O LYS A 26 -1.187 0.459 8.910 1.00 0.17 O ATOM 364 CB LYS A 26 -1.900 -2.360 10.106 1.00 0.42 C ATOM 365 CG LYS A 26 -2.293 -3.839 10.056 1.00 0.72 C ATOM 366 CD LYS A 26 -1.746 -4.555 8.827 1.00 0.82 C ATOM 367 CE LYS A 26 -0.243 -4.361 8.676 1.00 1.86 C ATOM 368 NZ LYS A 26 0.521 -4.917 9.823 1.00 2.97 N ATOM 0 H LYS A 26 -1.249 -1.724 7.499 1.00 0.24 H new ATOM 0 HA LYS A 26 -3.679 -1.603 9.181 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -0.823 -2.282 9.959 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -2.114 -1.978 11.104 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -1.928 -4.338 10.954 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -3.380 -3.922 10.065 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -1.969 -5.620 8.898 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -2.251 -4.183 7.936 1.00 0.82 H new ATOM 0 HE2 LYS A 26 0.091 -4.839 7.755 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -0.025 -3.297 8.580 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 1.049 -4.153 10.291 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -0.138 -5.349 10.502 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 1.187 -5.638 9.480 1.00 2.97 H new ATOM 378 N LYS A 27 -3.125 0.704 10.015 1.00 0.17 N ATOM 379 CA LYS A 27 -2.883 2.098 10.360 1.00 0.21 C ATOM 380 C LYS A 27 -1.570 2.243 11.130 1.00 0.18 C ATOM 381 O LYS A 27 -1.390 1.641 12.191 1.00 0.24 O ATOM 382 CB LYS A 27 -4.053 2.634 11.193 1.00 0.34 C ATOM 383 CG LYS A 27 -3.725 3.869 12.023 1.00 0.76 C ATOM 384 CD LYS A 27 -3.559 5.118 11.176 1.00 1.95 C ATOM 385 CE LYS A 27 -3.242 6.328 12.041 1.00 2.75 C ATOM 386 NZ LYS A 27 -3.384 7.606 11.293 1.00 3.98 N ATOM 0 H LYS A 27 -4.019 0.338 10.343 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.803 2.679 9.441 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.880 2.871 10.524 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.399 1.845 11.860 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.518 4.033 12.752 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.808 3.691 12.584 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.759 4.966 10.451 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.472 5.301 10.610 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.906 6.339 12.905 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.224 6.243 12.422 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -3.158 8.403 11.922 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -2.732 7.608 10.483 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -4.361 7.701 10.951 1.00 3.98 H new ATOM 396 N GLY A 28 -0.656 3.028 10.577 1.00 0.21 N ATOM 397 CA GLY A 28 0.621 3.255 11.222 1.00 0.26 C ATOM 398 C GLY A 28 1.737 2.460 10.578 1.00 0.25 C ATOM 399 O GLY A 28 2.908 2.624 10.923 1.00 0.40 O ATOM 0 H GLY A 28 -0.777 3.514 9.688 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.863 4.317 11.181 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.547 2.986 12.276 1.00 0.26 H new ATOM 403 N ASP A 29 1.373 1.593 9.643 1.00 0.23 N ATOM 404 CA ASP A 29 2.353 0.815 8.900 1.00 0.24 C ATOM 405 C ASP A 29 2.865 1.618 7.719 1.00 0.20 C ATOM 406 O ASP A 29 2.123 2.397 7.113 1.00 0.20 O ATOM 407 CB ASP A 29 1.756 -0.509 8.403 1.00 0.29 C ATOM 408 CG ASP A 29 1.768 -1.606 9.455 1.00 0.66 C ATOM 409 OD1 ASP A 29 1.207 -1.397 10.548 1.00 1.08 O ATOM 410 OD2 ASP A 29 2.334 -2.692 9.185 1.00 1.39 O ATOM 0 H ASP A 29 0.404 1.411 9.381 1.00 0.23 H new ATOM 0 HA ASP A 29 3.179 0.586 9.574 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.730 -0.338 8.078 1.00 0.29 H new ATOM 0 HB3 ASP A 29 2.314 -0.846 7.530 1.00 0.29 H new ATOM 414 N ILE A 30 4.139 1.449 7.415 1.00 0.22 N ATOM 415 CA ILE A 30 4.737 2.090 6.258 1.00 0.20 C ATOM 416 C ILE A 30 4.908 1.062 5.147 1.00 0.21 C ATOM 417 O ILE A 30 5.462 -0.018 5.363 1.00 0.28 O ATOM 418 CB ILE A 30 6.106 2.752 6.600 1.00 0.27 C ATOM 419 CG1 ILE A 30 5.930 4.046 7.420 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.899 3.049 5.331 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.307 3.860 8.791 1.00 0.28 C ATOM 0 H ILE A 30 4.782 0.871 7.956 1.00 0.22 H new ATOM 0 HA ILE A 30 4.071 2.887 5.927 1.00 0.20 H new ATOM 0 HB ILE A 30 6.660 2.038 7.209 1.00 0.27 H new ATOM 0 HG12 ILE A 30 6.906 4.516 7.542 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.312 4.739 6.848 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.850 3.511 5.596 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.084 2.120 4.792 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.330 3.729 4.697 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.226 4.827 9.288 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.314 3.423 8.683 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.933 3.197 9.388 1.00 0.28 H new ATOM 432 N LEU A 31 4.415 1.394 3.964 1.00 0.18 N ATOM 433 CA LEU A 31 4.473 0.474 2.835 1.00 0.25 C ATOM 434 C LEU A 31 5.124 1.126 1.629 1.00 0.17 C ATOM 435 O LEU A 31 5.277 2.337 1.577 1.00 0.17 O ATOM 436 CB LEU A 31 3.106 -0.169 2.463 1.00 0.40 C ATOM 437 CG LEU A 31 1.786 0.538 2.823 1.00 0.30 C ATOM 438 CD1 LEU A 31 0.644 -0.296 2.282 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.582 0.710 4.325 1.00 0.38 C ATOM 0 H LEU A 31 3.972 2.290 3.759 1.00 0.18 H new ATOM 0 HA LEU A 31 5.099 -0.354 3.167 1.00 0.25 H new ATOM 0 HB2 LEU A 31 3.105 -0.322 1.384 1.00 0.40 H new ATOM 0 HB3 LEU A 31 3.079 -1.156 2.924 1.00 0.40 H new ATOM 0 HG LEU A 31 1.820 1.536 2.385 1.00 0.30 H new ATOM 0 HD11 LEU A 31 -0.304 0.184 2.524 1.00 0.54 H new ATOM 0 HD12 LEU A 31 0.739 -0.385 1.200 1.00 0.54 H new ATOM 0 HD13 LEU A 31 0.673 -1.288 2.732 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.633 1.215 4.508 1.00 0.38 H new ATOM 0 HD22 LEU A 31 1.571 -0.269 4.805 1.00 0.38 H new ATOM 0 HD23 LEU A 31 2.396 1.307 4.737 1.00 0.38 H new ATOM 450 N THR A 32 5.554 0.306 0.686 1.00 0.18 N ATOM 451 CA THR A 32 6.291 0.792 -0.469 1.00 0.17 C ATOM 452 C THR A 32 5.410 0.834 -1.710 1.00 0.15 C ATOM 453 O THR A 32 4.639 -0.082 -1.951 1.00 0.23 O ATOM 454 CB THR A 32 7.503 -0.109 -0.745 1.00 0.24 C ATOM 455 OG1 THR A 32 8.257 -0.279 0.456 1.00 0.37 O ATOM 456 CG2 THR A 32 8.389 0.489 -1.820 1.00 0.27 C ATOM 0 H THR A 32 5.405 -0.703 0.697 1.00 0.18 H new ATOM 0 HA THR A 32 6.626 1.804 -0.242 1.00 0.17 H new ATOM 0 HB THR A 32 7.141 -1.076 -1.094 1.00 0.24 H new ATOM 0 HG1 THR A 32 7.858 0.258 1.172 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.240 -0.168 -1.997 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.818 0.600 -2.742 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.746 1.466 -1.495 1.00 0.27 H new ATOM 464 N LEU A 33 5.529 1.895 -2.493 1.00 0.15 N ATOM 465 CA LEU A 33 4.760 2.016 -3.721 1.00 0.17 C ATOM 466 C LEU A 33 5.390 1.212 -4.848 1.00 0.18 C ATOM 467 O LEU A 33 6.584 1.332 -5.125 1.00 0.26 O ATOM 468 CB LEU A 33 4.627 3.477 -4.132 1.00 0.22 C ATOM 469 CG LEU A 33 3.441 4.207 -3.518 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.511 5.688 -3.846 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.131 3.614 -4.021 1.00 0.23 C ATOM 0 H LEU A 33 6.149 2.682 -2.301 1.00 0.15 H new ATOM 0 HA LEU A 33 3.766 1.613 -3.528 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.541 4.002 -3.856 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.545 3.528 -5.218 1.00 0.22 H new ATOM 0 HG LEU A 33 3.480 4.086 -2.435 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.657 6.200 -3.402 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.434 6.106 -3.445 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.492 5.822 -4.928 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.294 4.148 -3.572 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.082 3.708 -5.106 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.079 2.561 -3.746 1.00 0.23 H new ATOM 482 N LEU A 34 4.579 0.374 -5.472 1.00 0.17 N ATOM 483 CA LEU A 34 5.012 -0.427 -6.602 1.00 0.18 C ATOM 484 C LEU A 34 4.379 0.112 -7.879 1.00 0.21 C ATOM 485 O LEU A 34 5.046 0.299 -8.896 1.00 0.27 O ATOM 486 CB LEU A 34 4.600 -1.888 -6.396 1.00 0.18 C ATOM 487 CG LEU A 34 4.921 -2.475 -5.016 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.492 -3.931 -4.948 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.401 -2.336 -4.698 1.00 0.20 C ATOM 0 H LEU A 34 3.604 0.231 -5.209 1.00 0.17 H new ATOM 0 HA LEU A 34 6.098 -0.374 -6.685 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.527 -1.972 -6.567 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.092 -2.497 -7.154 1.00 0.18 H new ATOM 0 HG LEU A 34 4.362 -1.914 -4.267 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.726 -4.334 -3.963 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.419 -4.003 -5.123 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.023 -4.503 -5.709 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.603 -2.760 -3.714 1.00 0.20 H new ATOM 0 HD22 LEU A 34 6.986 -2.867 -5.449 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.677 -1.281 -4.702 1.00 0.20 H new ATOM 500 N ASN A 35 3.082 0.377 -7.805 1.00 0.24 N ATOM 501 CA ASN A 35 2.323 0.876 -8.946 1.00 0.27 C ATOM 502 C ASN A 35 1.309 1.909 -8.471 1.00 0.22 C ATOM 503 O ASN A 35 0.366 1.575 -7.756 1.00 0.25 O ATOM 504 CB ASN A 35 1.613 -0.283 -9.658 1.00 0.35 C ATOM 505 CG ASN A 35 0.910 0.131 -10.941 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.367 1.230 -11.053 1.00 0.53 O ATOM 507 ND2 ASN A 35 0.927 -0.751 -11.929 1.00 0.82 N ATOM 0 H ASN A 35 2.528 0.253 -6.958 1.00 0.24 H new ATOM 0 HA ASN A 35 3.006 1.347 -9.653 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.343 -1.059 -9.888 1.00 0.35 H new ATOM 0 HB3 ASN A 35 0.883 -0.723 -8.979 1.00 0.35 H new ATOM 0 HD21 ASN A 35 0.480 -0.529 -12.819 1.00 0.82 H new ATOM 0 HD22 ASN A 35 1.387 -1.652 -11.800 1.00 0.82 H new ATOM 513 N SER A 36 1.511 3.154 -8.860 1.00 0.23 N ATOM 514 CA SER A 36 0.630 4.233 -8.459 1.00 0.22 C ATOM 515 C SER A 36 0.157 5.024 -9.676 1.00 0.26 C ATOM 516 O SER A 36 -0.232 6.189 -9.565 1.00 0.31 O ATOM 517 CB SER A 36 1.353 5.149 -7.463 1.00 0.29 C ATOM 518 OG SER A 36 2.639 5.510 -7.941 1.00 0.64 O ATOM 0 H SER A 36 2.285 3.444 -9.458 1.00 0.23 H new ATOM 0 HA SER A 36 -0.249 3.809 -7.974 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.759 6.047 -7.294 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.448 4.643 -6.502 1.00 0.29 H new ATOM 0 HG SER A 36 3.078 6.095 -7.289 1.00 0.64 H new ATOM 523 N THR A 37 0.177 4.382 -10.843 1.00 0.28 N ATOM 524 CA THR A 37 -0.283 5.029 -12.064 1.00 0.35 C ATOM 525 C THR A 37 -1.811 5.004 -12.125 1.00 0.30 C ATOM 526 O THR A 37 -2.432 5.640 -12.981 1.00 0.36 O ATOM 527 CB THR A 37 0.317 4.367 -13.332 1.00 0.44 C ATOM 528 OG1 THR A 37 0.139 5.224 -14.466 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.315 3.015 -13.621 1.00 0.46 C ATOM 0 H THR A 37 0.504 3.424 -10.966 1.00 0.28 H new ATOM 0 HA THR A 37 0.062 6.063 -12.042 1.00 0.35 H new ATOM 0 HB THR A 37 1.379 4.212 -13.144 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.742 5.652 -14.418 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.135 2.587 -14.517 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.147 2.347 -12.776 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.386 3.140 -13.777 1.00 0.46 H new ATOM 537 N ASN A 38 -2.411 4.267 -11.198 1.00 0.25 N ATOM 538 CA ASN A 38 -3.856 4.221 -11.067 1.00 0.25 C ATOM 539 C ASN A 38 -4.272 5.261 -10.038 1.00 0.27 C ATOM 540 O ASN A 38 -3.598 5.444 -9.030 1.00 0.39 O ATOM 541 CB ASN A 38 -4.297 2.815 -10.645 1.00 0.30 C ATOM 542 CG ASN A 38 -5.808 2.596 -10.673 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.595 3.516 -10.453 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.227 1.365 -10.930 1.00 0.32 N ATOM 0 H ASN A 38 -1.911 3.690 -10.522 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.336 4.444 -12.020 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.824 2.086 -11.302 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.932 2.620 -9.637 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.226 1.160 -10.949 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.550 0.623 -11.109 1.00 0.32 H new ATOM 550 N LYS A 39 -5.358 5.955 -10.299 1.00 0.26 N ATOM 551 CA LYS A 39 -5.769 7.057 -9.434 1.00 0.32 C ATOM 552 C LYS A 39 -6.691 6.588 -8.310 1.00 0.29 C ATOM 553 O LYS A 39 -7.018 7.356 -7.405 1.00 0.38 O ATOM 554 CB LYS A 39 -6.439 8.179 -10.241 1.00 0.47 C ATOM 555 CG LYS A 39 -7.766 7.810 -10.895 1.00 1.09 C ATOM 556 CD LYS A 39 -8.381 9.018 -11.587 1.00 1.58 C ATOM 557 CE LYS A 39 -9.719 8.686 -12.227 1.00 2.48 C ATOM 558 NZ LYS A 39 -10.330 9.872 -12.884 1.00 3.29 N ATOM 0 H LYS A 39 -5.973 5.784 -11.095 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.862 7.453 -8.977 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.603 9.031 -9.581 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.749 8.507 -11.018 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -7.610 7.011 -11.619 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.454 7.427 -10.141 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -8.515 9.822 -10.863 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -7.696 9.387 -12.350 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -9.583 7.894 -12.963 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -10.399 8.302 -11.467 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -11.241 9.603 -13.308 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -10.484 10.619 -12.177 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -9.693 10.224 -13.627 1.00 3.29 H new ATOM 568 N ASP A 40 -7.106 5.332 -8.360 1.00 0.25 N ATOM 569 CA ASP A 40 -7.991 4.790 -7.333 1.00 0.26 C ATOM 570 C ASP A 40 -7.308 3.704 -6.512 1.00 0.19 C ATOM 571 O ASP A 40 -7.589 3.539 -5.323 1.00 0.21 O ATOM 572 CB ASP A 40 -9.259 4.213 -7.960 1.00 0.33 C ATOM 573 CG ASP A 40 -10.118 5.262 -8.628 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.670 6.125 -7.913 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.224 5.245 -9.869 1.00 1.47 O ATOM 0 H ASP A 40 -6.849 4.671 -9.093 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.249 5.617 -6.672 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -8.983 3.456 -8.694 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.843 3.711 -7.189 1.00 0.33 H new ATOM 579 N TRP A 41 -6.414 2.965 -7.147 1.00 0.15 N ATOM 580 CA TRP A 41 -5.765 1.831 -6.500 1.00 0.13 C ATOM 581 C TRP A 41 -4.255 1.911 -6.642 1.00 0.12 C ATOM 582 O TRP A 41 -3.739 2.111 -7.740 1.00 0.15 O ATOM 583 CB TRP A 41 -6.258 0.517 -7.110 1.00 0.16 C ATOM 584 CG TRP A 41 -7.710 0.245 -6.870 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.753 0.627 -7.660 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.278 -0.474 -5.769 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.937 0.192 -7.119 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.673 -0.486 -5.958 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.746 -1.109 -4.644 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.541 -1.107 -5.064 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.608 -1.726 -3.757 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.991 -1.720 -3.971 1.00 0.26 C ATOM 0 H TRP A 41 -6.119 3.128 -8.110 1.00 0.15 H new ATOM 0 HA TRP A 41 -6.022 1.863 -5.441 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.074 0.535 -8.184 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.672 -0.305 -6.700 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.661 1.190 -8.577 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.863 0.348 -7.517 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.680 -1.118 -4.470 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.609 -1.105 -5.227 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.208 -2.221 -2.884 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.638 -2.210 -3.258 1.00 0.26 H new ATOM 602 N TRP A 42 -3.549 1.749 -5.534 1.00 0.10 N ATOM 603 CA TRP A 42 -2.093 1.755 -5.550 1.00 0.11 C ATOM 604 C TRP A 42 -1.562 0.401 -5.098 1.00 0.12 C ATOM 605 O TRP A 42 -1.925 -0.093 -4.031 1.00 0.17 O ATOM 606 CB TRP A 42 -1.540 2.878 -4.656 1.00 0.12 C ATOM 607 CG TRP A 42 -1.718 4.253 -5.243 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.293 4.554 -6.436 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.321 5.508 -4.668 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.269 5.904 -6.651 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.685 6.515 -5.580 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.692 5.881 -3.482 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.448 7.864 -5.337 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.458 7.223 -3.237 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.835 8.198 -4.162 1.00 0.26 C ATOM 0 H TRP A 42 -3.960 1.612 -4.611 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.758 1.942 -6.570 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.037 2.838 -3.686 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.479 2.702 -4.478 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.711 3.829 -7.119 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.630 6.378 -7.479 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.391 5.133 -2.763 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.738 8.620 -6.051 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.023 7.520 -2.317 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.638 9.237 -3.945 1.00 0.26 H new ATOM 625 N LYS A 43 -0.725 -0.208 -5.924 1.00 0.14 N ATOM 626 CA LYS A 43 -0.109 -1.476 -5.570 1.00 0.17 C ATOM 627 C LYS A 43 1.119 -1.205 -4.719 1.00 0.13 C ATOM 628 O LYS A 43 1.976 -0.409 -5.097 1.00 0.16 O ATOM 629 CB LYS A 43 0.270 -2.285 -6.820 1.00 0.27 C ATOM 630 CG LYS A 43 0.788 -3.681 -6.493 1.00 0.29 C ATOM 631 CD LYS A 43 1.023 -4.548 -7.734 1.00 0.47 C ATOM 632 CE LYS A 43 1.588 -3.794 -8.933 1.00 0.94 C ATOM 633 NZ LYS A 43 1.815 -4.721 -10.075 1.00 1.75 N ATOM 0 H LYS A 43 -0.458 0.154 -6.840 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.827 -2.072 -5.006 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.602 -2.370 -7.469 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.032 -1.743 -7.379 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.722 -3.593 -5.938 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.074 -4.182 -5.839 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.707 -5.356 -7.473 1.00 0.47 H new ATOM 0 HD3 LYS A 43 0.079 -5.010 -8.023 1.00 0.47 H new ATOM 0 HE2 LYS A 43 0.899 -3.004 -9.230 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.526 -3.312 -8.657 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.200 -4.190 -10.882 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 2.490 -5.460 -9.793 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 0.914 -5.162 -10.349 1.00 1.75 H new ATOM 643 N VAL A 44 1.192 -1.858 -3.574 1.00 0.13 N ATOM 644 CA VAL A 44 2.218 -1.566 -2.588 1.00 0.12 C ATOM 645 C VAL A 44 2.815 -2.835 -1.987 1.00 0.12 C ATOM 646 O VAL A 44 2.251 -3.926 -2.106 1.00 0.16 O ATOM 647 CB VAL A 44 1.650 -0.695 -1.443 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.420 0.737 -1.905 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.352 -1.299 -0.938 1.00 0.17 C ATOM 0 H VAL A 44 0.548 -2.600 -3.302 1.00 0.13 H new ATOM 0 HA VAL A 44 3.005 -1.024 -3.113 1.00 0.12 H new ATOM 0 HB VAL A 44 2.378 -0.672 -0.632 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.020 1.326 -1.079 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.365 1.169 -2.235 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.710 0.743 -2.732 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -0.046 -0.683 -0.131 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.371 -1.341 -1.753 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.540 -2.307 -0.567 1.00 0.17 H new ATOM 659 N GLU A 45 3.963 -2.661 -1.354 1.00 0.16 N ATOM 660 CA GLU A 45 4.668 -3.726 -0.658 1.00 0.24 C ATOM 661 C GLU A 45 4.618 -3.465 0.846 1.00 0.25 C ATOM 662 O GLU A 45 5.226 -2.511 1.338 1.00 0.27 O ATOM 663 CB GLU A 45 6.130 -3.787 -1.135 1.00 0.39 C ATOM 664 CG GLU A 45 6.964 -4.868 -0.458 1.00 0.58 C ATOM 665 CD GLU A 45 8.428 -4.827 -0.872 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.752 -5.318 -1.975 1.00 0.94 O ATOM 667 OE2 GLU A 45 9.257 -4.301 -0.100 1.00 1.06 O ATOM 0 H GLU A 45 4.440 -1.761 -1.308 1.00 0.16 H new ATOM 0 HA GLU A 45 4.190 -4.681 -0.875 1.00 0.24 H new ATOM 0 HB2 GLU A 45 6.142 -3.956 -2.212 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.599 -2.819 -0.959 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.893 -4.751 0.623 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.549 -5.846 -0.701 1.00 0.58 H new ATOM 672 N VAL A 46 3.873 -4.290 1.565 1.00 0.29 N ATOM 673 CA VAL A 46 3.743 -4.142 3.010 1.00 0.36 C ATOM 674 C VAL A 46 4.358 -5.323 3.726 1.00 0.47 C ATOM 675 O VAL A 46 3.832 -6.434 3.649 1.00 0.62 O ATOM 676 CB VAL A 46 2.280 -4.026 3.487 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.071 -2.742 4.259 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.309 -4.136 2.328 1.00 0.40 C ATOM 0 H VAL A 46 3.347 -5.071 1.173 1.00 0.29 H new ATOM 0 HA VAL A 46 4.263 -3.214 3.249 1.00 0.36 H new ATOM 0 HB VAL A 46 2.078 -4.861 4.158 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.033 -2.679 4.587 1.00 0.42 H new ATOM 0 HG12 VAL A 46 2.727 -2.730 5.129 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.301 -1.891 3.618 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.288 -4.050 2.699 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.504 -3.336 1.613 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.437 -5.101 1.837 1.00 0.40 H new ATOM 688 N ASN A 47 5.469 -5.067 4.408 1.00 0.64 N ATOM 689 CA ASN A 47 6.144 -6.056 5.251 1.00 0.80 C ATOM 690 C ASN A 47 6.817 -7.150 4.420 1.00 0.79 C ATOM 691 O ASN A 47 7.999 -7.443 4.606 1.00 1.08 O ATOM 692 CB ASN A 47 5.172 -6.680 6.269 1.00 0.94 C ATOM 693 CG ASN A 47 4.648 -5.670 7.281 1.00 1.34 C ATOM 694 OD1 ASN A 47 5.274 -5.425 8.310 1.00 2.23 O ATOM 695 ND2 ASN A 47 3.480 -5.098 7.010 1.00 1.20 N ATOM 0 H ASN A 47 5.934 -4.159 4.393 1.00 0.64 H new ATOM 0 HA ASN A 47 6.923 -5.525 5.798 1.00 0.80 H new ATOM 0 HB2 ASN A 47 4.331 -7.124 5.736 1.00 0.94 H new ATOM 0 HB3 ASN A 47 5.677 -7.489 6.798 1.00 0.94 H new ATOM 0 HD21 ASN A 47 3.074 -4.431 7.666 1.00 1.20 H new ATOM 0 HD22 ASN A 47 2.989 -5.326 6.146 1.00 1.20 H new ATOM 701 N ASP A 48 6.062 -7.738 3.503 1.00 0.75 N ATOM 702 CA ASP A 48 6.546 -8.817 2.644 1.00 0.75 C ATOM 703 C ASP A 48 5.473 -9.183 1.620 1.00 0.61 C ATOM 704 O ASP A 48 5.662 -10.061 0.781 1.00 0.73 O ATOM 705 CB ASP A 48 6.897 -10.049 3.486 1.00 0.89 C ATOM 706 CG ASP A 48 7.663 -11.098 2.708 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.840 -10.854 2.373 1.00 2.20 O ATOM 708 OD2 ASP A 48 7.083 -12.160 2.401 1.00 2.11 O ATOM 0 H ASP A 48 5.090 -7.481 3.331 1.00 0.75 H new ATOM 0 HA ASP A 48 7.442 -8.477 2.124 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.490 -9.738 4.346 1.00 0.89 H new ATOM 0 HB3 ASP A 48 5.979 -10.491 3.874 1.00 0.89 H new ATOM 712 N ARG A 49 4.336 -8.506 1.702 1.00 0.47 N ATOM 713 CA ARG A 49 3.201 -8.788 0.833 1.00 0.43 C ATOM 714 C ARG A 49 3.042 -7.678 -0.200 1.00 0.32 C ATOM 715 O ARG A 49 3.096 -6.502 0.145 1.00 0.35 O ATOM 716 CB ARG A 49 1.915 -8.889 1.660 1.00 0.55 C ATOM 717 CG ARG A 49 1.943 -9.922 2.783 1.00 0.70 C ATOM 718 CD ARG A 49 2.000 -11.352 2.267 1.00 0.82 C ATOM 719 NE ARG A 49 3.366 -11.853 2.107 1.00 1.03 N ATOM 720 CZ ARG A 49 3.658 -13.147 1.964 1.00 1.69 C ATOM 721 NH1 ARG A 49 2.692 -14.058 2.037 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.915 -13.534 1.793 1.00 2.06 N ATOM 0 H ARG A 49 4.174 -7.751 2.368 1.00 0.47 H new ATOM 0 HA ARG A 49 3.383 -9.735 0.325 1.00 0.43 H new ATOM 0 HB2 ARG A 49 1.703 -7.911 2.093 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.089 -9.127 0.990 1.00 0.55 H new ATOM 0 HG2 ARG A 49 2.807 -9.736 3.420 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.056 -9.800 3.405 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.460 -12.002 2.956 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.485 -11.406 1.308 1.00 0.82 H new ATOM 0 HE ARG A 49 4.132 -11.180 2.105 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.728 -13.767 2.202 1.00 2.15 H new ATOM 0 HH12 ARG A 49 2.915 -15.047 1.928 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.663 -12.841 1.770 1.00 2.06 H new ATOM 0 HH22 ARG A 49 5.133 -14.524 1.684 1.00 2.06 H new ATOM 733 N GLN A 50 2.842 -8.039 -1.459 1.00 0.29 N ATOM 734 CA GLN A 50 2.647 -7.040 -2.503 1.00 0.25 C ATOM 735 C GLN A 50 1.237 -7.146 -3.070 1.00 0.23 C ATOM 736 O GLN A 50 0.829 -8.210 -3.543 1.00 0.38 O ATOM 737 CB GLN A 50 3.669 -7.198 -3.634 1.00 0.36 C ATOM 738 CG GLN A 50 5.122 -7.208 -3.178 1.00 0.44 C ATOM 739 CD GLN A 50 6.093 -7.049 -4.331 1.00 0.65 C ATOM 740 OE1 GLN A 50 6.602 -5.964 -4.586 1.00 1.43 O ATOM 741 NE2 GLN A 50 6.286 -8.108 -5.086 1.00 1.40 N ATOM 0 H GLN A 50 2.810 -9.006 -1.782 1.00 0.29 H new ATOM 0 HA GLN A 50 2.790 -6.058 -2.052 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.462 -8.127 -4.166 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.531 -6.385 -4.347 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.280 -6.403 -2.461 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.330 -8.143 -2.658 1.00 0.44 H new ATOM 0 HE21 GLN A 50 5.846 -8.995 -4.842 1.00 1.40 H new ATOM 0 HE22 GLN A 50 6.876 -8.042 -5.915 1.00 1.40 H new ATOM 748 N GLY A 51 0.490 -6.053 -3.015 1.00 0.15 N ATOM 749 CA GLY A 51 -0.876 -6.068 -3.495 1.00 0.17 C ATOM 750 C GLY A 51 -1.454 -4.678 -3.609 1.00 0.18 C ATOM 751 O GLY A 51 -0.808 -3.705 -3.232 1.00 0.30 O ATOM 0 H GLY A 51 0.806 -5.156 -2.646 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.912 -6.556 -4.469 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.491 -6.661 -2.818 1.00 0.17 H new ATOM 755 N PHE A 52 -2.664 -4.587 -4.120 1.00 0.12 N ATOM 756 CA PHE A 52 -3.321 -3.310 -4.329 1.00 0.12 C ATOM 757 C PHE A 52 -4.090 -2.873 -3.096 1.00 0.12 C ATOM 758 O PHE A 52 -4.661 -3.696 -2.374 1.00 0.11 O ATOM 759 CB PHE A 52 -4.277 -3.396 -5.516 1.00 0.12 C ATOM 760 CG PHE A 52 -3.584 -3.468 -6.841 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.201 -4.691 -7.368 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.311 -2.315 -7.557 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.561 -4.759 -8.592 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.673 -2.379 -8.778 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.307 -3.607 -9.302 1.00 0.15 C ATOM 0 H PHE A 52 -3.221 -5.394 -4.402 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.546 -2.571 -4.533 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.910 -4.275 -5.399 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.934 -2.526 -5.506 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.404 -5.598 -6.818 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.601 -1.355 -7.155 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.260 -5.716 -8.991 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.459 -1.472 -9.325 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.823 -3.661 -10.266 1.00 0.15 H new ATOM 774 N VAL A 53 -4.073 -1.575 -2.859 1.00 0.13 N ATOM 775 CA VAL A 53 -4.876 -0.966 -1.819 1.00 0.15 C ATOM 776 C VAL A 53 -5.519 0.308 -2.353 1.00 0.14 C ATOM 777 O VAL A 53 -5.077 0.855 -3.365 1.00 0.13 O ATOM 778 CB VAL A 53 -4.034 -0.612 -0.574 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.378 -1.851 0.012 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.991 0.443 -0.907 1.00 0.16 C ATOM 0 H VAL A 53 -3.501 -0.913 -3.384 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.636 -1.689 -1.525 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.707 -0.200 0.178 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.791 -1.573 0.887 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -4.147 -2.567 0.303 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.724 -2.304 -0.734 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.411 0.676 -0.014 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.326 0.065 -1.684 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.487 1.346 -1.262 1.00 0.16 H new ATOM 790 N PRO A 54 -6.589 0.779 -1.703 1.00 0.15 N ATOM 791 CA PRO A 54 -7.202 2.063 -2.035 1.00 0.13 C ATOM 792 C PRO A 54 -6.201 3.207 -1.917 1.00 0.12 C ATOM 793 O PRO A 54 -5.558 3.378 -0.881 1.00 0.12 O ATOM 794 CB PRO A 54 -8.300 2.218 -0.981 1.00 0.14 C ATOM 795 CG PRO A 54 -8.605 0.831 -0.542 1.00 0.18 C ATOM 796 CD PRO A 54 -7.301 0.094 -0.612 1.00 0.19 C ATOM 0 HA PRO A 54 -7.572 2.091 -3.060 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.963 2.832 -0.146 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.182 2.704 -1.398 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -9.009 0.819 0.470 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.352 0.370 -1.188 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.753 0.155 0.328 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.447 -0.964 -0.828 1.00 0.19 H new ATOM 801 N ALA A 55 -6.075 3.988 -2.980 1.00 0.13 N ATOM 802 CA ALA A 55 -5.194 5.148 -2.984 1.00 0.13 C ATOM 803 C ALA A 55 -5.670 6.195 -1.975 1.00 0.14 C ATOM 804 O ALA A 55 -4.914 7.073 -1.566 1.00 0.18 O ATOM 805 CB ALA A 55 -5.129 5.748 -4.375 1.00 0.15 C ATOM 0 H ALA A 55 -6.575 3.838 -3.856 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.195 4.823 -2.692 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.468 6.615 -4.367 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.745 5.005 -5.074 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.127 6.056 -4.685 1.00 0.15 H new ATOM 811 N ALA A 56 -6.937 6.092 -1.585 1.00 0.12 N ATOM 812 CA ALA A 56 -7.520 6.983 -0.589 1.00 0.13 C ATOM 813 C ALA A 56 -7.157 6.546 0.827 1.00 0.13 C ATOM 814 O ALA A 56 -7.518 7.207 1.802 1.00 0.20 O ATOM 815 CB ALA A 56 -9.035 7.028 -0.747 1.00 0.16 C ATOM 0 H ALA A 56 -7.585 5.393 -1.948 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.111 7.980 -0.751 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.459 7.696 0.002 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.286 7.393 -1.743 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.445 6.027 -0.613 1.00 0.16 H new ATOM 821 N TYR A 57 -6.449 5.432 0.942 1.00 0.10 N ATOM 822 CA TYR A 57 -6.085 4.896 2.254 1.00 0.10 C ATOM 823 C TYR A 57 -4.604 5.084 2.536 1.00 0.12 C ATOM 824 O TYR A 57 -4.121 4.758 3.620 1.00 0.15 O ATOM 825 CB TYR A 57 -6.434 3.407 2.361 1.00 0.10 C ATOM 826 CG TYR A 57 -7.876 3.121 2.722 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.923 3.628 1.964 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.186 2.334 3.828 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.235 3.358 2.292 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.496 2.057 4.161 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.519 2.573 3.391 1.00 0.17 C ATOM 832 OH TYR A 57 -11.830 2.296 3.712 1.00 0.22 O ATOM 0 H TYR A 57 -6.115 4.882 0.151 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.660 5.452 2.994 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.209 2.926 1.409 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.788 2.949 3.110 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.706 4.244 1.104 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.388 1.934 4.435 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.037 3.759 1.691 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.720 1.440 5.019 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.858 1.730 4.512 1.00 0.22 H new ATOM 841 N VAL A 58 -3.891 5.631 1.572 1.00 0.15 N ATOM 842 CA VAL A 58 -2.451 5.723 1.669 1.00 0.17 C ATOM 843 C VAL A 58 -1.970 7.126 1.295 1.00 0.23 C ATOM 844 O VAL A 58 -2.585 7.807 0.474 1.00 0.30 O ATOM 845 CB VAL A 58 -1.789 4.642 0.781 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.881 5.241 -0.273 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.031 3.642 1.628 1.00 0.19 C ATOM 0 H VAL A 58 -4.286 6.017 0.715 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.155 5.542 2.702 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.593 4.124 0.258 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.440 4.443 -0.870 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.460 5.901 -0.920 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.088 5.812 0.211 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.574 2.891 0.983 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.254 4.158 2.192 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.719 3.156 2.320 1.00 0.19 H new ATOM 857 N LYS A 59 -0.882 7.554 1.920 1.00 0.23 N ATOM 858 CA LYS A 59 -0.326 8.878 1.680 1.00 0.29 C ATOM 859 C LYS A 59 1.146 8.791 1.306 1.00 0.22 C ATOM 860 O LYS A 59 1.903 8.046 1.927 1.00 0.19 O ATOM 861 CB LYS A 59 -0.464 9.747 2.930 1.00 0.40 C ATOM 862 CG LYS A 59 0.122 11.141 2.771 1.00 0.59 C ATOM 863 CD LYS A 59 0.450 11.767 4.115 1.00 0.75 C ATOM 864 CE LYS A 59 1.602 11.046 4.801 1.00 0.83 C ATOM 865 NZ LYS A 59 1.932 11.670 6.111 1.00 1.14 N ATOM 0 H LYS A 59 -0.364 6.999 2.601 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.881 9.324 0.855 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.520 9.833 3.188 1.00 0.40 H new ATOM 0 HB3 LYS A 59 0.028 9.248 3.765 1.00 0.40 H new ATOM 0 HG2 LYS A 59 1.025 11.089 2.163 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -0.586 11.775 2.237 1.00 0.59 H new ATOM 0 HD2 LYS A 59 0.708 12.817 3.975 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -0.431 11.738 4.756 1.00 0.75 H new ATOM 0 HE2 LYS A 59 1.339 9.999 4.951 1.00 0.83 H new ATOM 0 HE3 LYS A 59 2.480 11.065 4.156 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 2.721 11.155 6.552 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 2.206 12.662 5.964 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 1.100 11.629 6.734 1.00 1.14 H new ATOM 875 N LYS A 60 1.536 9.557 0.296 1.00 0.29 N ATOM 876 CA LYS A 60 2.948 9.705 -0.071 1.00 0.28 C ATOM 877 C LYS A 60 3.770 10.149 1.135 1.00 0.28 C ATOM 878 O LYS A 60 3.487 11.185 1.739 1.00 0.32 O ATOM 879 CB LYS A 60 3.131 10.771 -1.165 1.00 0.35 C ATOM 880 CG LYS A 60 3.392 10.264 -2.578 1.00 0.65 C ATOM 881 CD LYS A 60 2.320 9.326 -3.093 1.00 0.52 C ATOM 882 CE LYS A 60 2.406 9.193 -4.611 1.00 1.02 C ATOM 883 NZ LYS A 60 2.155 10.486 -5.301 1.00 1.62 N ATOM 0 H LYS A 60 0.894 10.091 -0.290 1.00 0.29 H new ATOM 0 HA LYS A 60 3.284 8.733 -0.434 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.236 11.393 -1.187 1.00 0.35 H new ATOM 0 HB3 LYS A 60 3.961 11.416 -0.876 1.00 0.35 H new ATOM 0 HG2 LYS A 60 3.471 11.117 -3.252 1.00 0.65 H new ATOM 0 HG3 LYS A 60 4.353 9.750 -2.599 1.00 0.65 H new ATOM 0 HD2 LYS A 60 2.434 8.346 -2.630 1.00 0.52 H new ATOM 0 HD3 LYS A 60 1.336 9.700 -2.811 1.00 0.52 H new ATOM 0 HE2 LYS A 60 3.393 8.821 -4.887 1.00 1.02 H new ATOM 0 HE3 LYS A 60 1.681 8.454 -4.951 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 1.790 10.304 -6.258 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 1.456 11.037 -4.763 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 3.043 11.023 -5.365 1.00 1.62 H new ATOM 893 N LEU A 61 4.773 9.369 1.497 1.00 0.32 N ATOM 894 CA LEU A 61 5.744 9.814 2.488 1.00 0.41 C ATOM 895 C LEU A 61 6.906 10.503 1.793 1.00 0.65 C ATOM 896 O LEU A 61 7.696 11.211 2.419 1.00 0.95 O ATOM 897 CB LEU A 61 6.253 8.641 3.320 1.00 0.39 C ATOM 898 CG LEU A 61 5.209 7.952 4.198 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.790 6.696 4.807 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.720 8.873 5.302 1.00 0.46 C ATOM 0 H LEU A 61 4.938 8.433 1.126 1.00 0.32 H new ATOM 0 HA LEU A 61 5.254 10.518 3.160 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.681 7.899 2.646 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.062 8.996 3.959 1.00 0.39 H new ATOM 0 HG LEU A 61 4.360 7.694 3.565 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.038 6.213 5.431 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.096 6.014 4.013 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.656 6.954 5.417 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.979 8.353 5.908 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.561 9.166 5.930 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.269 9.762 4.861 1.00 0.46 H new ATOM 911 N ASP A 62 7.002 10.282 0.493 1.00 0.65 N ATOM 912 CA ASP A 62 8.019 10.915 -0.325 1.00 0.91 C ATOM 913 C ASP A 62 7.371 11.950 -1.229 1.00 1.30 C ATOM 914 O ASP A 62 7.001 11.604 -2.371 1.00 1.77 O ATOM 915 CB ASP A 62 8.777 9.882 -1.167 1.00 1.59 C ATOM 916 CG ASP A 62 9.686 8.998 -0.338 1.00 2.26 C ATOM 917 OD1 ASP A 62 10.676 9.521 0.223 1.00 2.71 O ATOM 918 OD2 ASP A 62 9.423 7.780 -0.246 1.00 2.89 O ATOM 919 OXT ASP A 62 7.212 13.106 -0.783 1.00 2.09 O ATOM 0 H ASP A 62 6.379 9.661 -0.023 1.00 0.65 H new ATOM 0 HA ASP A 62 8.738 11.402 0.334 1.00 0.91 H new ATOM 0 HB2 ASP A 62 8.059 9.258 -1.700 1.00 1.59 H new ATOM 0 HB3 ASP A 62 9.371 10.400 -1.920 1.00 1.59 H new TER 923 ASP A 62