USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=20 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 :FLIP amide:sc= 0.533 F(o=-4.1!,f=1) USER MOD Set 1.2: A 24 THR OG1 : rot -111:sc= 0.508 USER MOD Single : A 1 MET CE :methyl -158:sc= -0.236 (180deg=-0.832) USER MOD Single : A 1 MET N :NH3+ 177:sc= 1.04 (180deg=1.03) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 1.13 (180deg=0.997) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -156:sc= 1.11 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= -0.0127 (180deg=-0.159) USER MOD Single : A 19 SER OG : rot -52:sc= 1.2 USER MOD Single : A 25 MET CE :methyl 154:sc= 0 (180deg=-0.3) USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.0442) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 177:sc= -0.937 USER MOD Single : A 35 ASN :FLIP amide:sc= -2.24! F(o=-3.2,f=-2.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -24:sc= 0.0788 USER MOD Single : A 38 ASN : amide:sc= 0.0202 K(o=0.02,f=-1.1) USER MOD Single : A 39 LYS NZ :NH3+ -117:sc= -0.146 (180deg=-1.12!) USER MOD Single : A 43 LYS NZ :NH3+ -171:sc= -1.12 (180deg=-1.31) USER MOD Single : A 47 ASN : amide:sc= -1.97 K(o=-2,f=-4.8!) USER MOD Single : A 50 GLN : amide:sc= -0.249 K(o=-0.25,f=-3.2!) 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+ -122:sc= 0.574 (180deg=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.913 -8.741 -6.062 1.00 5.28 N ATOM 2 CA MET A 1 -13.581 -9.845 -6.993 1.00 5.50 C ATOM 3 C MET A 1 -12.856 -10.977 -6.268 1.00 5.05 C ATOM 4 O MET A 1 -13.078 -12.150 -6.569 1.00 5.82 O ATOM 5 CB MET A 1 -12.720 -9.338 -8.160 1.00 5.68 C ATOM 6 CG MET A 1 -11.385 -8.741 -7.738 1.00 5.70 C ATOM 7 SD MET A 1 -10.351 -8.276 -9.140 1.00 6.67 S ATOM 8 CE MET A 1 -10.087 -9.872 -9.913 1.00 7.40 C ATOM 0 H1 MET A 1 -14.359 -7.964 -6.590 1.00 5.28 H new ATOM 0 H2 MET A 1 -14.570 -9.087 -5.334 1.00 5.28 H new ATOM 0 H3 MET A 1 -13.043 -8.396 -5.608 1.00 5.28 H new ATOM 0 HA MET A 1 -14.520 -10.231 -7.390 1.00 5.50 H new ATOM 0 HB2 MET A 1 -12.535 -10.165 -8.846 1.00 5.68 H new ATOM 0 HB3 MET A 1 -13.283 -8.586 -8.712 1.00 5.68 H new ATOM 0 HG2 MET A 1 -11.565 -7.862 -7.118 1.00 5.70 H new ATOM 0 HG3 MET A 1 -10.849 -9.462 -7.121 1.00 5.70 H new ATOM 0 HE1 MET A 1 -9.189 -9.833 -10.530 1.00 7.40 H new ATOM 0 HE2 MET A 1 -9.966 -10.634 -9.143 1.00 7.40 H new ATOM 0 HE3 MET A 1 -10.945 -10.120 -10.537 1.00 7.40 H new ATOM 18 N ASP A 2 -11.996 -10.630 -5.312 1.00 4.11 N ATOM 19 CA ASP A 2 -11.227 -11.636 -4.571 1.00 4.14 C ATOM 20 C ASP A 2 -10.529 -11.009 -3.366 1.00 3.60 C ATOM 21 O ASP A 2 -9.801 -11.671 -2.628 1.00 4.11 O ATOM 22 CB ASP A 2 -10.192 -12.307 -5.487 1.00 4.65 C ATOM 23 CG ASP A 2 -9.493 -13.478 -4.822 1.00 4.95 C ATOM 24 OD1 ASP A 2 -10.177 -14.458 -4.457 1.00 5.34 O ATOM 25 OD2 ASP A 2 -8.254 -13.429 -4.672 1.00 5.15 O ATOM 0 H ASP A 2 -11.813 -9.667 -5.031 1.00 4.11 H new ATOM 0 HA ASP A 2 -11.924 -12.394 -4.212 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -10.686 -12.652 -6.395 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -9.449 -11.570 -5.790 1.00 4.65 H new ATOM 29 N GLU A 3 -10.775 -9.731 -3.155 1.00 3.12 N ATOM 30 CA GLU A 3 -10.163 -9.010 -2.072 1.00 3.24 C ATOM 31 C GLU A 3 -11.215 -8.811 -0.967 1.00 4.03 C ATOM 32 O GLU A 3 -12.270 -8.231 -1.232 1.00 4.38 O ATOM 33 CB GLU A 3 -9.592 -7.653 -2.568 1.00 2.84 C ATOM 34 CG GLU A 3 -10.615 -6.602 -3.025 1.00 2.76 C ATOM 35 CD GLU A 3 -11.257 -6.897 -4.378 1.00 3.28 C ATOM 36 OE1 GLU A 3 -11.955 -7.924 -4.520 1.00 3.72 O ATOM 37 OE2 GLU A 3 -11.072 -6.088 -5.311 1.00 3.70 O ATOM 0 H GLU A 3 -11.403 -9.171 -3.731 1.00 3.12 H new ATOM 0 HA GLU A 3 -9.323 -9.578 -1.671 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -8.995 -7.221 -1.765 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -8.914 -7.852 -3.398 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -11.400 -6.525 -2.273 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -10.123 -5.630 -3.073 1.00 2.76 H new ATOM 42 N THR A 4 -10.985 -9.310 0.258 1.00 4.66 N ATOM 43 CA THR A 4 -11.947 -9.093 1.345 1.00 5.58 C ATOM 44 C THR A 4 -11.836 -7.666 1.883 1.00 5.33 C ATOM 45 O THR A 4 -12.076 -7.404 3.062 1.00 6.06 O ATOM 46 CB THR A 4 -11.738 -10.091 2.506 1.00 6.42 C ATOM 47 OG1 THR A 4 -11.245 -11.335 1.988 1.00 6.48 O ATOM 48 CG2 THR A 4 -13.053 -10.342 3.229 1.00 7.49 C ATOM 0 H THR A 4 -10.161 -9.854 0.515 1.00 4.66 H new ATOM 0 HA THR A 4 -12.941 -9.254 0.928 1.00 5.58 H new ATOM 0 HB THR A 4 -11.018 -9.667 3.206 1.00 6.42 H new ATOM 0 HG1 THR A 4 -11.111 -11.966 2.725 1.00 6.48 H new ATOM 0 HG21 THR A 4 -12.891 -11.047 4.044 1.00 7.49 H new ATOM 0 HG22 THR A 4 -13.432 -9.403 3.631 1.00 7.49 H new ATOM 0 HG23 THR A 4 -13.779 -10.757 2.530 1.00 7.49 H new ATOM 56 N GLY A 5 -11.493 -6.747 0.998 1.00 4.43 N ATOM 57 CA GLY A 5 -11.320 -5.368 1.389 1.00 4.21 C ATOM 58 C GLY A 5 -10.675 -4.563 0.292 1.00 3.11 C ATOM 59 O GLY A 5 -9.761 -5.043 -0.376 1.00 3.19 O ATOM 0 H GLY A 5 -11.330 -6.934 0.009 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -12.288 -4.935 1.639 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -10.706 -5.317 2.288 1.00 4.21 H new ATOM 63 N LYS A 6 -11.157 -3.355 0.090 1.00 2.42 N ATOM 64 CA LYS A 6 -10.634 -2.503 -0.967 1.00 1.61 C ATOM 65 C LYS A 6 -10.157 -1.174 -0.410 1.00 1.49 C ATOM 66 O LYS A 6 -8.971 -1.006 -0.139 1.00 2.26 O ATOM 67 CB LYS A 6 -11.679 -2.309 -2.071 1.00 0.85 C ATOM 68 CG LYS A 6 -11.222 -1.428 -3.225 1.00 1.00 C ATOM 69 CD LYS A 6 -9.885 -1.860 -3.793 1.00 1.21 C ATOM 70 CE LYS A 6 -9.942 -3.282 -4.339 1.00 1.55 C ATOM 71 NZ LYS A 6 -10.868 -3.421 -5.494 1.00 2.48 N ATOM 0 H LYS A 6 -11.908 -2.938 0.640 1.00 2.42 H new ATOM 0 HA LYS A 6 -9.770 -2.998 -1.410 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -11.958 -3.286 -2.465 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.577 -1.874 -1.632 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -11.973 -1.451 -4.015 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -11.151 -0.395 -2.883 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -9.588 -1.176 -4.588 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.122 -1.798 -3.017 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -8.941 -3.590 -4.643 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -10.256 -3.959 -3.544 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -10.854 -4.404 -5.834 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -11.833 -3.171 -5.197 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -10.566 -2.785 -6.260 1.00 2.48 H new ATOM 81 N GLU A 7 -11.075 -0.233 -0.295 1.00 0.78 N ATOM 82 CA GLU A 7 -10.823 1.065 0.338 1.00 0.62 C ATOM 83 C GLU A 7 -9.965 1.988 -0.541 1.00 0.44 C ATOM 84 O GLU A 7 -10.215 3.192 -0.596 1.00 0.47 O ATOM 85 CB GLU A 7 -10.193 0.901 1.735 1.00 0.63 C ATOM 86 CG GLU A 7 -11.199 0.631 2.844 1.00 0.76 C ATOM 87 CD GLU A 7 -11.832 -0.746 2.753 1.00 1.63 C ATOM 88 OE1 GLU A 7 -11.224 -1.718 3.244 1.00 2.15 O ATOM 89 OE2 GLU A 7 -12.936 -0.863 2.183 1.00 2.48 O ATOM 0 H GLU A 7 -12.029 -0.341 -0.639 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.795 1.543 0.457 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -9.475 0.082 1.704 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.635 1.805 1.978 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -10.703 0.733 3.809 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -11.983 1.388 2.807 1.00 0.76 H new ATOM 94 N LEU A 8 -8.978 1.406 -1.231 1.00 0.38 N ATOM 95 CA LEU A 8 -8.077 2.130 -2.137 1.00 0.31 C ATOM 96 C LEU A 8 -7.160 3.124 -1.406 1.00 0.29 C ATOM 97 O LEU A 8 -7.604 3.980 -0.634 1.00 0.42 O ATOM 98 CB LEU A 8 -8.864 2.860 -3.233 1.00 0.33 C ATOM 99 CG LEU A 8 -9.605 1.960 -4.229 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.475 2.794 -5.156 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.620 1.126 -5.043 1.00 0.65 C ATOM 0 H LEU A 8 -8.779 0.407 -1.176 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.439 1.372 -2.592 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.590 3.519 -2.756 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.174 3.495 -3.789 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.244 1.283 -3.662 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.993 2.139 -5.856 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.207 3.348 -4.568 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.850 3.494 -5.710 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.169 0.495 -5.743 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.954 1.788 -5.596 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.033 0.498 -4.372 1.00 0.65 H new ATOM 112 N VAL A 9 -5.866 3.004 -1.663 1.00 0.16 N ATOM 113 CA VAL A 9 -4.895 3.971 -1.174 1.00 0.14 C ATOM 114 C VAL A 9 -4.032 4.487 -2.312 1.00 0.12 C ATOM 115 O VAL A 9 -3.710 3.762 -3.250 1.00 0.15 O ATOM 116 CB VAL A 9 -3.992 3.416 -0.049 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.699 3.478 1.300 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.554 1.991 -0.358 1.00 0.15 C ATOM 0 H VAL A 9 -5.463 2.243 -2.210 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.475 4.789 -0.746 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.102 4.043 0.005 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -4.042 3.082 2.074 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.950 4.513 1.532 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.612 2.884 1.260 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.920 1.622 0.448 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.432 1.352 -0.449 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.996 1.977 -1.294 1.00 0.15 H new ATOM 128 N LEU A 10 -3.674 5.751 -2.217 1.00 0.11 N ATOM 129 CA LEU A 10 -2.921 6.426 -3.252 1.00 0.10 C ATOM 130 C LEU A 10 -1.455 6.540 -2.855 1.00 0.08 C ATOM 131 O LEU A 10 -1.131 7.144 -1.835 1.00 0.10 O ATOM 132 CB LEU A 10 -3.531 7.815 -3.493 1.00 0.12 C ATOM 133 CG LEU A 10 -2.581 8.871 -4.060 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.322 8.621 -5.538 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.137 10.270 -3.834 1.00 0.17 C ATOM 0 H LEU A 10 -3.899 6.341 -1.416 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.972 5.848 -4.175 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.373 7.707 -4.176 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.932 8.184 -2.549 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.630 8.796 -3.533 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.644 9.383 -5.923 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.872 7.637 -5.667 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.264 8.664 -6.085 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.446 11.007 -4.245 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.103 10.362 -4.330 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.260 10.444 -2.765 1.00 0.17 H new ATOM 146 N ALA A 11 -0.575 5.942 -3.646 1.00 0.07 N ATOM 147 CA ALA A 11 0.853 6.021 -3.387 1.00 0.08 C ATOM 148 C ALA A 11 1.355 7.448 -3.600 1.00 0.08 C ATOM 149 O ALA A 11 1.261 7.989 -4.703 1.00 0.10 O ATOM 150 CB ALA A 11 1.607 5.045 -4.278 1.00 0.10 C ATOM 0 H ALA A 11 -0.826 5.398 -4.471 1.00 0.07 H new ATOM 0 HA ALA A 11 1.035 5.747 -2.348 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.675 5.116 -4.073 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.265 4.030 -4.077 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.422 5.289 -5.324 1.00 0.10 H new ATOM 156 N LEU A 12 1.869 8.055 -2.535 1.00 0.11 N ATOM 157 CA LEU A 12 2.369 9.429 -2.593 1.00 0.11 C ATOM 158 C LEU A 12 3.811 9.463 -3.051 1.00 0.11 C ATOM 159 O LEU A 12 4.232 10.366 -3.776 1.00 0.11 O ATOM 160 CB LEU A 12 2.294 10.085 -1.217 1.00 0.15 C ATOM 161 CG LEU A 12 0.902 10.120 -0.584 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.972 10.732 0.807 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.061 10.900 -1.467 1.00 0.15 C ATOM 0 H LEU A 12 1.951 7.617 -1.617 1.00 0.11 H new ATOM 0 HA LEU A 12 1.744 9.970 -3.303 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.968 9.556 -0.543 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.663 11.107 -1.300 1.00 0.15 H new ATOM 0 HG LEU A 12 0.532 9.099 -0.493 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.025 10.751 1.247 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.634 10.135 1.434 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.358 11.749 0.738 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.047 10.916 -1.004 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.301 11.921 -1.586 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.127 10.422 -2.444 1.00 0.15 H new ATOM 174 N TYR A 13 4.568 8.483 -2.605 1.00 0.14 N ATOM 175 CA TYR A 13 5.993 8.446 -2.855 1.00 0.13 C ATOM 176 C TYR A 13 6.349 7.098 -3.466 1.00 0.15 C ATOM 177 O TYR A 13 5.597 6.133 -3.313 1.00 0.21 O ATOM 178 CB TYR A 13 6.773 8.657 -1.545 1.00 0.15 C ATOM 179 CG TYR A 13 6.184 9.711 -0.620 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.913 11.001 -1.059 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.904 9.403 0.704 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.381 11.949 -0.208 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.374 10.345 1.564 1.00 0.25 C ATOM 184 CZ TYR A 13 5.116 11.619 1.103 1.00 0.24 C ATOM 185 OH TYR A 13 4.588 12.564 1.952 1.00 0.28 O ATOM 0 H TYR A 13 4.216 7.694 -2.062 1.00 0.14 H new ATOM 0 HA TYR A 13 6.263 9.246 -3.544 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.821 7.709 -1.010 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.798 8.938 -1.789 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.122 11.267 -2.085 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.105 8.407 1.069 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.173 12.946 -0.569 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.163 10.086 2.591 1.00 0.25 H new ATOM 0 HH TYR A 13 4.459 12.170 2.840 1.00 0.28 H new ATOM 194 N ASP A 14 7.474 7.024 -4.157 1.00 0.15 N ATOM 195 CA ASP A 14 7.905 5.783 -4.759 1.00 0.17 C ATOM 196 C ASP A 14 8.640 4.949 -3.720 1.00 0.15 C ATOM 197 O ASP A 14 9.449 5.466 -2.948 1.00 0.27 O ATOM 198 CB ASP A 14 8.781 6.053 -5.987 1.00 0.24 C ATOM 199 CG ASP A 14 10.004 6.893 -5.686 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.838 8.047 -5.242 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.131 6.378 -5.836 1.00 1.47 O ATOM 0 H ASP A 14 8.103 7.812 -4.313 1.00 0.15 H new ATOM 0 HA ASP A 14 7.035 5.223 -5.102 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.100 5.101 -6.412 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.183 6.556 -6.746 1.00 0.24 H new ATOM 205 N TYR A 15 8.335 3.664 -3.677 1.00 0.10 N ATOM 206 CA TYR A 15 8.817 2.818 -2.602 1.00 0.10 C ATOM 207 C TYR A 15 9.462 1.553 -3.144 1.00 0.11 C ATOM 208 O TYR A 15 9.013 0.997 -4.148 1.00 0.18 O ATOM 209 CB TYR A 15 7.653 2.461 -1.676 1.00 0.10 C ATOM 210 CG TYR A 15 8.075 1.809 -0.381 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.775 2.517 0.588 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.767 0.479 -0.129 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.163 1.913 1.769 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.149 -0.130 1.045 1.00 0.17 C ATOM 215 CZ TYR A 15 8.852 0.632 2.013 1.00 0.19 C ATOM 216 OH TYR A 15 9.238 -0.031 3.155 1.00 0.22 O ATOM 0 H TYR A 15 7.759 3.186 -4.370 1.00 0.10 H new ATOM 0 HA TYR A 15 9.576 3.365 -2.043 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.092 3.368 -1.448 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.975 1.791 -2.204 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.020 3.555 0.416 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.218 -0.088 -0.867 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.721 2.478 2.501 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.918 -1.169 1.226 1.00 0.17 H new ATOM 0 HH TYR A 15 9.259 -0.995 2.982 1.00 0.22 H new ATOM 225 N GLN A 16 10.519 1.108 -2.477 1.00 0.17 N ATOM 226 CA GLN A 16 11.187 -0.128 -2.839 1.00 0.19 C ATOM 227 C GLN A 16 11.230 -1.083 -1.659 1.00 0.19 C ATOM 228 O GLN A 16 11.733 -0.745 -0.589 1.00 0.24 O ATOM 229 CB GLN A 16 12.604 0.140 -3.355 1.00 0.25 C ATOM 230 CG GLN A 16 12.722 0.060 -4.872 1.00 0.78 C ATOM 231 CD GLN A 16 12.705 -1.370 -5.401 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.068 -2.278 -4.672 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 13.277 -1.654 -6.455 1.00 0.45 N flip ATOM 0 H GLN A 16 10.931 1.590 -1.678 1.00 0.17 H new ATOM 0 HA GLN A 16 10.613 -0.591 -3.642 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.922 1.129 -3.025 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.288 -0.580 -2.906 1.00 0.25 H new ATOM 0 HG2 GLN A 16 11.901 0.617 -5.324 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.647 0.545 -5.184 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.756 -0.927 -6.987 1.00 0.45 H new ATOM 0 HE22 GLN A 16 13.271 -2.616 -6.795 1.00 0.45 H new ATOM 240 N GLU A 17 10.674 -2.267 -1.869 1.00 0.19 N ATOM 241 CA GLU A 17 10.669 -3.319 -0.860 1.00 0.21 C ATOM 242 C GLU A 17 12.098 -3.766 -0.530 1.00 0.29 C ATOM 243 O GLU A 17 12.920 -3.972 -1.428 1.00 0.33 O ATOM 244 CB GLU A 17 9.832 -4.501 -1.368 1.00 0.20 C ATOM 245 CG GLU A 17 10.450 -5.242 -2.544 1.00 0.24 C ATOM 246 CD GLU A 17 9.455 -6.094 -3.303 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.559 -5.518 -3.963 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.583 -7.332 -3.276 1.00 0.48 O ATOM 0 H GLU A 17 10.214 -2.527 -2.742 1.00 0.19 H new ATOM 0 HA GLU A 17 10.226 -2.933 0.058 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.681 -5.204 -0.549 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.847 -4.136 -1.660 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.895 -4.519 -3.227 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.259 -5.876 -2.181 1.00 0.24 H new ATOM 253 N LYS A 18 12.407 -3.867 0.756 1.00 0.35 N ATOM 254 CA LYS A 18 13.706 -4.390 1.187 1.00 0.46 C ATOM 255 C LYS A 18 13.575 -5.835 1.675 1.00 0.44 C ATOM 256 O LYS A 18 14.575 -6.524 1.896 1.00 0.57 O ATOM 257 CB LYS A 18 14.333 -3.503 2.285 1.00 0.58 C ATOM 258 CG LYS A 18 14.111 -4.010 3.700 1.00 1.30 C ATOM 259 CD LYS A 18 14.535 -2.981 4.739 1.00 1.26 C ATOM 260 CE LYS A 18 16.044 -2.795 4.770 1.00 2.20 C ATOM 261 NZ LYS A 18 16.741 -4.008 5.268 1.00 3.04 N ATOM 0 H LYS A 18 11.784 -3.597 1.517 1.00 0.35 H new ATOM 0 HA LYS A 18 14.371 -4.375 0.323 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.405 -3.424 2.104 1.00 0.58 H new ATOM 0 HB3 LYS A 18 13.921 -2.497 2.203 1.00 0.58 H new ATOM 0 HG2 LYS A 18 13.058 -4.254 3.838 1.00 1.30 H new ATOM 0 HG3 LYS A 18 14.674 -4.931 3.849 1.00 1.30 H new ATOM 0 HD2 LYS A 18 14.056 -2.026 4.521 1.00 1.26 H new ATOM 0 HD3 LYS A 18 14.188 -3.295 5.723 1.00 1.26 H new ATOM 0 HE2 LYS A 18 16.401 -2.557 3.768 1.00 2.20 H new ATOM 0 HE3 LYS A 18 16.292 -1.946 5.407 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 17.727 -3.772 5.499 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 16.260 -4.359 6.121 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 16.725 -4.744 4.533 1.00 3.04 H new ATOM 271 N SER A 19 12.341 -6.293 1.825 1.00 0.39 N ATOM 272 CA SER A 19 12.065 -7.622 2.332 1.00 0.40 C ATOM 273 C SER A 19 10.862 -8.200 1.589 1.00 0.36 C ATOM 274 O SER A 19 10.042 -7.440 1.074 1.00 0.29 O ATOM 275 CB SER A 19 11.795 -7.538 3.842 1.00 0.42 C ATOM 276 OG SER A 19 10.660 -6.734 4.117 1.00 0.85 O ATOM 0 H SER A 19 11.506 -5.752 1.598 1.00 0.39 H new ATOM 0 HA SER A 19 12.920 -8.279 2.170 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.640 -8.540 4.242 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.668 -7.125 4.347 1.00 0.42 H new ATOM 0 HG SER A 19 10.755 -5.869 3.666 1.00 0.85 H new ATOM 281 N PRO A 20 10.743 -9.538 1.490 1.00 0.45 N ATOM 282 CA PRO A 20 9.611 -10.188 0.802 1.00 0.48 C ATOM 283 C PRO A 20 8.250 -9.853 1.425 1.00 0.42 C ATOM 284 O PRO A 20 7.205 -10.160 0.849 1.00 0.66 O ATOM 285 CB PRO A 20 9.903 -11.688 0.945 1.00 0.62 C ATOM 286 CG PRO A 20 10.893 -11.790 2.054 1.00 0.63 C ATOM 287 CD PRO A 20 11.711 -10.532 1.989 1.00 0.56 C ATOM 0 HA PRO A 20 9.536 -9.847 -0.231 1.00 0.48 H new ATOM 0 HB2 PRO A 20 8.995 -12.246 1.175 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.305 -12.101 0.020 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.392 -11.882 3.018 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.522 -12.672 1.937 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.107 -10.256 2.966 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.564 -10.638 1.318 1.00 0.56 H new ATOM 292 N ALA A 21 8.268 -9.233 2.600 1.00 0.28 N ATOM 293 CA ALA A 21 7.041 -8.837 3.282 1.00 0.24 C ATOM 294 C ALA A 21 6.603 -7.444 2.837 1.00 0.20 C ATOM 295 O ALA A 21 5.512 -6.989 3.169 1.00 0.28 O ATOM 296 CB ALA A 21 7.238 -8.876 4.790 1.00 0.27 C ATOM 0 H ALA A 21 9.123 -8.993 3.102 1.00 0.28 H new ATOM 0 HA ALA A 21 6.255 -9.544 3.015 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.314 -8.578 5.285 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.504 -9.888 5.096 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.037 -8.190 5.070 1.00 0.27 H new ATOM 302 N GLU A 22 7.469 -6.772 2.097 1.00 0.13 N ATOM 303 CA GLU A 22 7.171 -5.455 1.557 1.00 0.13 C ATOM 304 C GLU A 22 6.788 -5.569 0.096 1.00 0.16 C ATOM 305 O GLU A 22 6.989 -6.614 -0.524 1.00 0.26 O ATOM 306 CB GLU A 22 8.386 -4.545 1.678 1.00 0.15 C ATOM 307 CG GLU A 22 8.708 -4.123 3.085 1.00 0.19 C ATOM 308 CD GLU A 22 10.078 -3.502 3.174 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.205 -2.281 2.965 1.00 0.29 O ATOM 310 OE2 GLU A 22 11.045 -4.240 3.425 1.00 0.47 O ATOM 0 H GLU A 22 8.396 -7.122 1.854 1.00 0.13 H new ATOM 0 HA GLU A 22 6.342 -5.032 2.125 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.252 -5.057 1.258 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.219 -3.654 1.073 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.961 -3.410 3.432 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.655 -4.988 3.747 1.00 0.19 H new ATOM 315 N VAL A 23 6.240 -4.498 -0.461 1.00 0.15 N ATOM 316 CA VAL A 23 5.967 -4.466 -1.888 1.00 0.20 C ATOM 317 C VAL A 23 6.506 -3.174 -2.500 1.00 0.16 C ATOM 318 O VAL A 23 6.602 -2.144 -1.831 1.00 0.19 O ATOM 319 CB VAL A 23 4.456 -4.609 -2.214 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.767 -5.536 -1.242 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.758 -3.268 -2.242 1.00 0.96 C ATOM 0 H VAL A 23 5.979 -3.652 0.046 1.00 0.15 H new ATOM 0 HA VAL A 23 6.476 -5.326 -2.324 1.00 0.20 H new ATOM 0 HB VAL A 23 4.390 -5.045 -3.211 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.711 -5.613 -1.499 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.226 -6.523 -1.293 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.866 -5.142 -0.231 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.703 -3.412 -2.474 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.854 -2.788 -1.268 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.214 -2.636 -3.004 1.00 0.96 H new ATOM 331 N THR A 24 6.890 -3.256 -3.757 1.00 0.17 N ATOM 332 CA THR A 24 7.356 -2.101 -4.502 1.00 0.16 C ATOM 333 C THR A 24 6.184 -1.375 -5.169 1.00 0.13 C ATOM 334 O THR A 24 5.286 -2.009 -5.730 1.00 0.16 O ATOM 335 CB THR A 24 8.375 -2.541 -5.568 1.00 0.23 C ATOM 336 OG1 THR A 24 9.439 -3.263 -4.940 1.00 0.29 O ATOM 337 CG2 THR A 24 8.941 -1.350 -6.321 1.00 0.24 C ATOM 0 H THR A 24 6.889 -4.124 -4.292 1.00 0.17 H new ATOM 0 HA THR A 24 7.836 -1.413 -3.806 1.00 0.16 H new ATOM 0 HB THR A 24 7.862 -3.180 -6.286 1.00 0.23 H new ATOM 0 HG1 THR A 24 10.262 -2.732 -4.979 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.657 -1.697 -7.066 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.131 -0.815 -6.818 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.441 -0.681 -5.621 1.00 0.24 H new ATOM 345 N MET A 25 6.191 -0.049 -5.098 1.00 0.12 N ATOM 346 CA MET A 25 5.126 0.755 -5.681 1.00 0.12 C ATOM 347 C MET A 25 5.681 2.072 -6.204 1.00 0.11 C ATOM 348 O MET A 25 6.710 2.556 -5.727 1.00 0.15 O ATOM 349 CB MET A 25 4.037 1.039 -4.640 1.00 0.12 C ATOM 350 CG MET A 25 4.506 1.938 -3.501 1.00 0.10 C ATOM 351 SD MET A 25 3.209 2.292 -2.302 1.00 0.14 S ATOM 352 CE MET A 25 4.066 3.435 -1.223 1.00 0.15 C ATOM 0 H MET A 25 6.925 0.492 -4.641 1.00 0.12 H new ATOM 0 HA MET A 25 4.692 0.194 -6.509 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.185 1.506 -5.134 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.686 0.094 -4.226 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.344 1.462 -2.991 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.876 2.876 -3.915 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.342 4.087 -0.735 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.619 2.877 -0.467 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.760 4.037 -1.809 1.00 0.15 H new ATOM 360 N LYS A 26 5.005 2.639 -7.186 1.00 0.14 N ATOM 361 CA LYS A 26 5.352 3.955 -7.687 1.00 0.18 C ATOM 362 C LYS A 26 4.238 4.930 -7.356 1.00 0.15 C ATOM 363 O LYS A 26 3.071 4.549 -7.316 1.00 0.17 O ATOM 364 CB LYS A 26 5.600 3.913 -9.201 1.00 0.29 C ATOM 365 CG LYS A 26 7.063 3.748 -9.597 1.00 1.03 C ATOM 366 CD LYS A 26 7.861 5.012 -9.300 1.00 0.91 C ATOM 367 CE LYS A 26 9.305 4.903 -9.766 1.00 1.19 C ATOM 368 NZ LYS A 26 10.052 3.837 -9.051 1.00 1.82 N ATOM 0 H LYS A 26 4.209 2.206 -7.654 1.00 0.14 H new ATOM 0 HA LYS A 26 6.273 4.286 -7.207 1.00 0.18 H new ATOM 0 HB2 LYS A 26 5.026 3.090 -9.628 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.218 4.832 -9.645 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.496 2.906 -9.057 1.00 1.03 H new ATOM 0 HG3 LYS A 26 7.131 3.513 -10.659 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.386 5.863 -9.789 1.00 0.91 H new ATOM 0 HD3 LYS A 26 7.841 5.209 -8.228 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.324 4.700 -10.837 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.806 5.859 -9.614 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 11.074 3.982 -9.181 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.823 3.873 -8.037 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.783 2.908 -9.434 1.00 1.82 H new ATOM 378 N LYS A 27 4.591 6.181 -7.087 1.00 0.16 N ATOM 379 CA LYS A 27 3.583 7.161 -6.727 1.00 0.14 C ATOM 380 C LYS A 27 2.667 7.440 -7.904 1.00 0.13 C ATOM 381 O LYS A 27 3.085 7.411 -9.066 1.00 0.15 O ATOM 382 CB LYS A 27 4.200 8.456 -6.203 1.00 0.17 C ATOM 383 CG LYS A 27 4.738 9.390 -7.265 1.00 0.20 C ATOM 384 CD LYS A 27 6.253 9.347 -7.328 1.00 0.36 C ATOM 385 CE LYS A 27 6.816 10.485 -8.163 1.00 0.94 C ATOM 386 NZ LYS A 27 8.294 10.590 -8.031 1.00 1.04 N ATOM 0 H LYS A 27 5.548 6.533 -7.111 1.00 0.16 H new ATOM 0 HA LYS A 27 2.993 6.736 -5.915 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.448 8.988 -5.621 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.011 8.203 -5.520 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.325 9.116 -8.236 1.00 0.20 H new ATOM 0 HG3 LYS A 27 4.410 10.408 -7.055 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.660 9.401 -6.318 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.572 8.394 -7.750 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.555 10.331 -9.210 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.356 11.424 -7.855 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.640 11.378 -8.615 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.542 10.762 -7.036 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.735 9.703 -8.349 1.00 1.04 H new ATOM 396 N GLY A 28 1.419 7.708 -7.590 1.00 0.13 N ATOM 397 CA GLY A 28 0.410 7.847 -8.617 1.00 0.15 C ATOM 398 C GLY A 28 -0.338 6.549 -8.850 1.00 0.14 C ATOM 399 O GLY A 28 -1.378 6.535 -9.509 1.00 0.21 O ATOM 0 H GLY A 28 1.079 7.834 -6.636 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.296 8.627 -8.330 1.00 0.15 H new ATOM 0 HA3 GLY A 28 0.879 8.168 -9.547 1.00 0.15 H new ATOM 403 N ASP A 29 0.201 5.454 -8.325 1.00 0.13 N ATOM 404 CA ASP A 29 -0.473 4.164 -8.399 1.00 0.14 C ATOM 405 C ASP A 29 -1.545 4.074 -7.325 1.00 0.13 C ATOM 406 O ASP A 29 -1.345 4.524 -6.193 1.00 0.20 O ATOM 407 CB ASP A 29 0.507 2.995 -8.224 1.00 0.18 C ATOM 408 CG ASP A 29 1.416 2.763 -9.418 1.00 0.52 C ATOM 409 OD1 ASP A 29 1.097 3.268 -10.517 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.474 2.116 -9.262 1.00 0.87 O ATOM 0 H ASP A 29 1.101 5.434 -7.845 1.00 0.13 H new ATOM 0 HA ASP A 29 -0.923 4.091 -9.389 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.122 3.180 -7.343 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.061 2.085 -8.031 1.00 0.18 H new ATOM 414 N ILE A 30 -2.687 3.507 -7.682 1.00 0.11 N ATOM 415 CA ILE A 30 -3.757 3.293 -6.724 1.00 0.11 C ATOM 416 C ILE A 30 -3.738 1.839 -6.272 1.00 0.11 C ATOM 417 O ILE A 30 -3.927 0.931 -7.083 1.00 0.18 O ATOM 418 CB ILE A 30 -5.141 3.620 -7.322 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.136 4.997 -7.998 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.208 3.564 -6.239 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.765 6.139 -7.074 1.00 0.30 C ATOM 0 H ILE A 30 -2.895 3.187 -8.628 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.591 3.963 -5.880 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.370 2.872 -8.081 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.436 4.977 -8.833 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.124 5.188 -8.416 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.180 3.797 -6.674 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.234 2.564 -5.805 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -5.975 4.291 -5.461 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.785 7.077 -7.629 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.479 6.188 -6.252 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.764 5.974 -6.676 1.00 0.30 H new ATOM 432 N LEU A 31 -3.490 1.616 -4.991 1.00 0.11 N ATOM 433 CA LEU A 31 -3.350 0.262 -4.476 1.00 0.11 C ATOM 434 C LEU A 31 -4.622 -0.166 -3.772 1.00 0.12 C ATOM 435 O LEU A 31 -5.437 0.669 -3.372 1.00 0.15 O ATOM 436 CB LEU A 31 -2.194 0.147 -3.475 1.00 0.12 C ATOM 437 CG LEU A 31 -1.032 1.129 -3.632 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.090 0.729 -2.697 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.521 1.179 -5.060 1.00 0.14 C ATOM 0 H LEU A 31 -3.382 2.350 -4.292 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.146 -0.381 -5.332 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.603 0.266 -2.472 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.792 -0.864 -3.538 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.395 2.125 -3.380 1.00 0.14 H new ATOM 0 HD11 LEU A 31 0.920 1.427 -2.806 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.269 0.750 -1.668 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.427 -0.278 -2.943 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.304 1.889 -5.127 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.173 0.190 -5.357 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.326 1.495 -5.724 1.00 0.14 H new ATOM 450 N THR A 32 -4.784 -1.463 -3.612 1.00 0.14 N ATOM 451 CA THR A 32 -5.870 -1.994 -2.818 1.00 0.17 C ATOM 452 C THR A 32 -5.443 -2.089 -1.360 1.00 0.14 C ATOM 453 O THR A 32 -4.356 -2.583 -1.061 1.00 0.16 O ATOM 454 CB THR A 32 -6.298 -3.384 -3.311 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.721 -3.306 -4.679 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.424 -3.932 -2.452 1.00 0.28 C ATOM 0 H THR A 32 -4.175 -2.170 -4.023 1.00 0.14 H new ATOM 0 HA THR A 32 -6.719 -1.317 -2.917 1.00 0.17 H new ATOM 0 HB THR A 32 -5.445 -4.058 -3.235 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.946 -4.203 -5.004 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.713 -4.917 -2.817 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.087 -4.012 -1.418 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.281 -3.260 -2.503 1.00 0.28 H new ATOM 464 N LEU A 33 -6.288 -1.609 -0.462 1.00 0.14 N ATOM 465 CA LEU A 33 -5.981 -1.653 0.948 1.00 0.15 C ATOM 466 C LEU A 33 -6.481 -2.945 1.573 1.00 0.16 C ATOM 467 O LEU A 33 -7.661 -3.286 1.487 1.00 0.30 O ATOM 468 CB LEU A 33 -6.579 -0.464 1.692 1.00 0.21 C ATOM 469 CG LEU A 33 -5.567 0.414 2.418 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.270 1.305 3.419 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.503 -0.423 3.106 1.00 0.21 C ATOM 0 H LEU A 33 -7.188 -1.187 -0.689 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.896 -1.607 1.038 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.128 0.152 0.980 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.303 -0.835 2.418 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.070 1.040 1.677 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.536 1.927 3.931 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -6.986 1.942 2.899 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.795 0.689 4.149 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.797 0.233 3.615 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -4.974 -1.083 3.834 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -3.974 -1.020 2.364 1.00 0.21 H new ATOM 482 N LEU A 34 -5.567 -3.645 2.203 1.00 0.10 N ATOM 483 CA LEU A 34 -5.851 -4.909 2.845 1.00 0.11 C ATOM 484 C LEU A 34 -5.911 -4.740 4.362 1.00 0.13 C ATOM 485 O LEU A 34 -6.635 -5.458 5.045 1.00 0.23 O ATOM 486 CB LEU A 34 -4.758 -5.906 2.461 1.00 0.12 C ATOM 487 CG LEU A 34 -4.667 -6.221 0.961 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.422 -7.042 0.670 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.904 -6.958 0.474 1.00 0.17 C ATOM 0 H LEU A 34 -4.594 -3.350 2.286 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.821 -5.279 2.514 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.797 -5.515 2.794 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.929 -6.836 3.003 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.605 -5.274 0.424 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.370 -7.258 -0.397 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.537 -6.480 0.970 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.464 -7.977 1.228 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.808 -7.166 -0.592 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.007 -7.896 1.019 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.786 -6.341 0.645 1.00 0.17 H new ATOM 500 N ASN A 35 -5.149 -3.781 4.877 1.00 0.10 N ATOM 501 CA ASN A 35 -5.106 -3.504 6.312 1.00 0.13 C ATOM 502 C ASN A 35 -4.715 -2.058 6.567 1.00 0.15 C ATOM 503 O ASN A 35 -3.777 -1.549 5.948 1.00 0.16 O ATOM 504 CB ASN A 35 -4.106 -4.443 7.008 1.00 0.15 C ATOM 505 CG ASN A 35 -3.441 -3.819 8.227 1.00 0.18 C ATOM 506 OD1 ASN A 35 -2.375 -3.057 8.003 1.00 0.23 O flip ATOM 507 ND2 ASN A 35 -3.900 -3.989 9.355 1.00 0.18 N flip ATOM 0 H ASN A 35 -4.547 -3.177 4.318 1.00 0.10 H new ATOM 0 HA ASN A 35 -6.101 -3.676 6.721 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.624 -5.353 7.311 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.337 -4.737 6.294 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -4.720 -4.581 9.488 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -3.461 -3.538 10.158 1.00 0.18 H new ATOM 513 N SER A 36 -5.423 -1.407 7.481 1.00 0.20 N ATOM 514 CA SER A 36 -5.091 -0.046 7.879 1.00 0.24 C ATOM 515 C SER A 36 -5.280 0.159 9.381 1.00 0.31 C ATOM 516 O SER A 36 -5.228 1.285 9.874 1.00 0.41 O ATOM 517 CB SER A 36 -5.937 0.954 7.093 1.00 0.29 C ATOM 518 OG SER A 36 -7.282 0.515 6.987 1.00 0.74 O ATOM 0 H SER A 36 -6.232 -1.801 7.961 1.00 0.20 H new ATOM 0 HA SER A 36 -4.038 0.123 7.652 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.907 1.926 7.585 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.515 1.087 6.097 1.00 0.29 H new ATOM 0 HG SER A 36 -7.802 1.174 6.481 1.00 0.74 H new ATOM 523 N THR A 37 -5.488 -0.932 10.111 1.00 0.30 N ATOM 524 CA THR A 37 -5.665 -0.847 11.555 1.00 0.38 C ATOM 525 C THR A 37 -4.309 -0.751 12.264 1.00 0.38 C ATOM 526 O THR A 37 -4.226 -0.352 13.425 1.00 0.49 O ATOM 527 CB THR A 37 -6.479 -2.050 12.095 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.756 -1.879 13.490 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.733 -3.362 11.887 1.00 0.41 C ATOM 0 H THR A 37 -5.538 -1.877 9.730 1.00 0.30 H new ATOM 0 HA THR A 37 -6.230 0.061 11.767 1.00 0.38 H new ATOM 0 HB THR A 37 -7.415 -2.089 11.538 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.088 -1.281 13.885 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.331 -4.186 12.277 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.555 -3.514 10.823 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.779 -3.325 12.413 1.00 0.41 H new ATOM 537 N ASN A 38 -3.249 -1.113 11.549 1.00 0.35 N ATOM 538 CA ASN A 38 -1.890 -1.003 12.074 1.00 0.36 C ATOM 539 C ASN A 38 -1.400 0.433 11.910 1.00 0.41 C ATOM 540 O ASN A 38 -1.634 1.049 10.875 1.00 0.61 O ATOM 541 CB ASN A 38 -0.962 -1.979 11.337 1.00 0.33 C ATOM 542 CG ASN A 38 0.400 -2.119 11.988 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.574 -1.823 13.169 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.370 -2.592 11.223 1.00 0.35 N ATOM 0 H ASN A 38 -3.304 -1.486 10.601 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.885 -1.260 13.133 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.438 -2.959 11.292 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.833 -1.640 10.309 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.305 -2.724 11.608 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.183 -2.825 10.248 1.00 0.35 H new ATOM 550 N LYS A 39 -0.737 0.974 12.926 1.00 0.39 N ATOM 551 CA LYS A 39 -0.336 2.380 12.898 1.00 0.49 C ATOM 552 C LYS A 39 0.909 2.604 12.038 1.00 0.43 C ATOM 553 O LYS A 39 1.204 3.735 11.658 1.00 0.51 O ATOM 554 CB LYS A 39 -0.085 2.917 14.319 1.00 0.64 C ATOM 555 CG LYS A 39 1.249 2.502 14.928 1.00 0.69 C ATOM 556 CD LYS A 39 1.504 3.213 16.247 1.00 0.97 C ATOM 557 CE LYS A 39 2.892 2.907 16.786 1.00 1.29 C ATOM 558 NZ LYS A 39 3.961 3.382 15.869 1.00 1.87 N ATOM 0 H LYS A 39 -0.467 0.470 13.771 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.164 2.929 12.450 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.136 4.006 14.296 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -0.889 2.574 14.970 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.258 1.424 15.087 1.00 0.69 H new ATOM 0 HG3 LYS A 39 2.055 2.728 14.230 1.00 0.69 H new ATOM 0 HD2 LYS A 39 1.395 4.289 16.109 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.754 2.908 16.977 1.00 0.97 H new ATOM 0 HE2 LYS A 39 3.015 3.378 17.761 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.994 1.832 16.936 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.510 2.568 15.524 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 3.531 3.877 15.062 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 4.591 4.034 16.379 1.00 1.87 H new ATOM 568 N ASP A 40 1.637 1.539 11.729 1.00 0.36 N ATOM 569 CA ASP A 40 2.902 1.681 11.009 1.00 0.39 C ATOM 570 C ASP A 40 2.828 1.053 9.628 1.00 0.31 C ATOM 571 O ASP A 40 2.859 1.750 8.609 1.00 0.36 O ATOM 572 CB ASP A 40 4.055 1.044 11.794 1.00 0.48 C ATOM 573 CG ASP A 40 4.282 1.692 13.143 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.682 2.874 13.186 1.00 1.92 O ATOM 575 OD2 ASP A 40 4.070 1.019 14.172 1.00 1.37 O ATOM 0 H ASP A 40 1.381 0.579 11.960 1.00 0.36 H new ATOM 0 HA ASP A 40 3.089 2.749 10.899 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.848 -0.016 11.937 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.970 1.113 11.205 1.00 0.48 H new ATOM 579 N TRP A 41 2.737 -0.265 9.599 1.00 0.25 N ATOM 580 CA TRP A 41 2.759 -1.005 8.351 1.00 0.20 C ATOM 581 C TRP A 41 1.355 -1.336 7.876 1.00 0.18 C ATOM 582 O TRP A 41 0.577 -1.981 8.583 1.00 0.25 O ATOM 583 CB TRP A 41 3.573 -2.288 8.506 1.00 0.23 C ATOM 584 CG TRP A 41 5.041 -2.038 8.670 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.734 -1.960 9.843 1.00 0.33 C ATOM 586 CD2 TRP A 41 5.994 -1.822 7.625 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.060 -1.714 9.589 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.247 -1.624 8.235 1.00 0.25 C ATOM 589 CE3 TRP A 41 5.912 -1.780 6.231 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.404 -1.386 7.500 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.061 -1.545 5.503 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.294 -1.351 6.139 1.00 0.19 C ATOM 0 H TRP A 41 2.647 -0.847 10.432 1.00 0.25 H new ATOM 0 HA TRP A 41 3.230 -0.371 7.600 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.206 -2.841 9.370 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.414 -2.920 7.632 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.302 -2.075 10.826 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.789 -1.614 10.295 1.00 0.33 H new ATOM 0 HE3 TRP A 41 4.966 -1.929 5.732 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.355 -1.234 7.988 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.009 -1.510 4.425 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.175 -1.170 5.541 1.00 0.19 H new ATOM 602 N TRP A 42 1.035 -0.885 6.682 1.00 0.11 N ATOM 603 CA TRP A 42 -0.243 -1.188 6.070 1.00 0.10 C ATOM 604 C TRP A 42 -0.073 -2.276 5.028 1.00 0.09 C ATOM 605 O TRP A 42 0.994 -2.415 4.439 1.00 0.13 O ATOM 606 CB TRP A 42 -0.848 0.057 5.433 1.00 0.12 C ATOM 607 CG TRP A 42 -1.414 1.021 6.430 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.270 0.990 7.784 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.220 2.160 6.143 1.00 0.17 C ATOM 610 NE1 TRP A 42 -1.934 2.044 8.354 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.525 2.781 7.365 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.705 2.711 4.966 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.296 3.934 7.440 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.477 3.861 5.034 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.763 4.459 6.268 1.00 0.30 C ATOM 0 H TRP A 42 1.647 -0.302 6.111 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.922 -1.539 6.847 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.083 0.563 4.844 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.636 -0.244 4.742 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.713 0.243 8.329 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -1.980 2.246 9.353 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.485 2.252 4.013 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.518 4.398 8.389 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.862 4.300 4.126 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.366 5.355 6.294 1.00 0.30 H new ATOM 625 N LYS A 43 -1.127 -3.033 4.799 1.00 0.08 N ATOM 626 CA LYS A 43 -1.069 -4.148 3.872 1.00 0.09 C ATOM 627 C LYS A 43 -1.784 -3.750 2.604 1.00 0.08 C ATOM 628 O LYS A 43 -2.926 -3.310 2.652 1.00 0.08 O ATOM 629 CB LYS A 43 -1.709 -5.401 4.480 1.00 0.11 C ATOM 630 CG LYS A 43 -1.164 -6.704 3.917 1.00 0.16 C ATOM 631 CD LYS A 43 -1.714 -7.903 4.706 1.00 0.20 C ATOM 632 CE LYS A 43 -1.494 -9.263 4.027 1.00 0.25 C ATOM 633 NZ LYS A 43 -2.156 -9.345 2.697 1.00 1.07 N ATOM 0 H LYS A 43 -2.036 -2.897 5.242 1.00 0.08 H new ATOM 0 HA LYS A 43 -0.028 -4.388 3.654 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.554 -5.389 5.559 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.785 -5.366 4.312 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.438 -6.796 2.866 1.00 0.16 H new ATOM 0 HG3 LYS A 43 -0.075 -6.700 3.963 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.245 -7.921 5.690 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.783 -7.759 4.865 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -0.425 -9.439 3.909 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.878 -10.054 4.671 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 -2.111 -10.323 2.346 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 -3.151 -9.055 2.786 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 -1.670 -8.715 2.028 1.00 1.07 H new ATOM 643 N VAL A 44 -1.104 -3.866 1.486 1.00 0.11 N ATOM 644 CA VAL A 44 -1.664 -3.462 0.210 1.00 0.12 C ATOM 645 C VAL A 44 -1.345 -4.488 -0.862 1.00 0.13 C ATOM 646 O VAL A 44 -0.463 -5.331 -0.686 1.00 0.20 O ATOM 647 CB VAL A 44 -1.130 -2.084 -0.241 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.637 -0.976 0.669 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.388 -2.090 -0.278 1.00 0.13 C ATOM 0 H VAL A 44 -0.156 -4.239 1.432 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.743 -3.390 0.346 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.503 -1.890 -1.247 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.246 -0.018 0.328 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.726 -0.953 0.642 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.303 -1.162 1.690 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.748 -1.112 -0.598 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.775 -2.312 0.716 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.732 -2.850 -0.979 1.00 0.13 H new ATOM 659 N GLU A 45 -2.078 -4.421 -1.957 1.00 0.16 N ATOM 660 CA GLU A 45 -1.797 -5.247 -3.114 1.00 0.17 C ATOM 661 C GLU A 45 -1.461 -4.355 -4.299 1.00 0.17 C ATOM 662 O GLU A 45 -2.246 -3.482 -4.674 1.00 0.18 O ATOM 663 CB GLU A 45 -2.983 -6.150 -3.450 1.00 0.24 C ATOM 664 CG GLU A 45 -2.737 -7.024 -4.675 1.00 0.36 C ATOM 665 CD GLU A 45 -3.915 -7.913 -5.016 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.122 -8.922 -4.309 1.00 0.63 O ATOM 667 OE2 GLU A 45 -4.625 -7.617 -6.002 1.00 0.77 O ATOM 0 H GLU A 45 -2.878 -3.798 -2.069 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.946 -5.889 -2.886 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.201 -6.788 -2.593 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.865 -5.533 -3.622 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.511 -6.386 -5.530 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -1.859 -7.646 -4.500 1.00 0.36 H new ATOM 672 N VAL A 46 -0.284 -4.565 -4.869 1.00 0.20 N ATOM 673 CA VAL A 46 0.191 -3.744 -5.972 1.00 0.23 C ATOM 674 C VAL A 46 0.784 -4.646 -7.043 1.00 0.32 C ATOM 675 O VAL A 46 1.550 -5.550 -6.717 1.00 0.39 O ATOM 676 CB VAL A 46 1.263 -2.727 -5.514 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.239 -1.475 -6.370 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.103 -2.369 -4.048 1.00 0.25 C ATOM 0 H VAL A 46 0.362 -5.301 -4.584 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.657 -3.183 -6.364 1.00 0.23 H new ATOM 0 HB VAL A 46 2.233 -3.208 -5.640 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.004 -0.781 -6.022 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.436 -1.741 -7.409 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.260 -1.002 -6.296 1.00 0.27 H new ATOM 0 HG21 VAL A 46 1.873 -1.653 -3.762 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.119 -1.928 -3.886 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.201 -3.269 -3.441 1.00 0.25 H new ATOM 688 N ASN A 47 0.404 -4.396 -8.300 1.00 0.46 N ATOM 689 CA ASN A 47 0.818 -5.186 -9.473 1.00 0.62 C ATOM 690 C ASN A 47 0.481 -6.678 -9.317 1.00 0.56 C ATOM 691 O ASN A 47 -0.473 -7.165 -9.929 1.00 0.64 O ATOM 692 CB ASN A 47 2.305 -4.952 -9.891 1.00 0.79 C ATOM 693 CG ASN A 47 3.372 -5.370 -8.878 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.744 -6.539 -8.798 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.919 -4.414 -8.140 1.00 0.84 N ATOM 0 H ASN A 47 -0.215 -3.621 -8.540 1.00 0.46 H new ATOM 0 HA ASN A 47 0.222 -4.810 -10.305 1.00 0.62 H new ATOM 0 HB2 ASN A 47 2.487 -5.491 -10.821 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.436 -3.892 -10.107 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.668 -4.640 -7.486 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.591 -3.452 -8.227 1.00 0.84 H new ATOM 701 N ASP A 48 1.229 -7.399 -8.504 1.00 0.53 N ATOM 702 CA ASP A 48 0.980 -8.814 -8.298 1.00 0.55 C ATOM 703 C ASP A 48 1.513 -9.253 -6.937 1.00 0.54 C ATOM 704 O ASP A 48 1.550 -10.439 -6.621 1.00 0.72 O ATOM 705 CB ASP A 48 1.635 -9.625 -9.422 1.00 0.68 C ATOM 706 CG ASP A 48 1.206 -11.078 -9.433 1.00 1.24 C ATOM 707 OD1 ASP A 48 0.037 -11.350 -9.776 1.00 2.13 O ATOM 708 OD2 ASP A 48 2.042 -11.954 -9.122 1.00 1.63 O ATOM 0 H ASP A 48 2.017 -7.027 -7.973 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.095 -8.993 -8.317 1.00 0.55 H new ATOM 0 HB2 ASP A 48 1.387 -9.172 -10.382 1.00 0.68 H new ATOM 0 HB3 ASP A 48 2.719 -9.573 -9.316 1.00 0.68 H new ATOM 712 N ARG A 49 1.898 -8.286 -6.119 1.00 0.43 N ATOM 713 CA ARG A 49 2.530 -8.584 -4.851 1.00 0.48 C ATOM 714 C ARG A 49 1.736 -7.988 -3.692 1.00 0.34 C ATOM 715 O ARG A 49 1.524 -6.775 -3.632 1.00 0.31 O ATOM 716 CB ARG A 49 3.960 -8.035 -4.870 1.00 0.65 C ATOM 717 CG ARG A 49 4.822 -8.452 -3.687 1.00 1.12 C ATOM 718 CD ARG A 49 6.242 -8.799 -4.127 1.00 1.33 C ATOM 719 NE ARG A 49 6.939 -7.663 -4.743 1.00 1.21 N ATOM 720 CZ ARG A 49 7.148 -7.534 -6.050 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.671 -8.433 -6.905 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.844 -6.504 -6.501 1.00 1.51 N ATOM 0 H ARG A 49 1.783 -7.291 -6.313 1.00 0.43 H new ATOM 0 HA ARG A 49 2.556 -9.664 -4.705 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.447 -8.362 -5.789 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.915 -6.946 -4.903 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.853 -7.645 -2.955 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.372 -9.313 -3.193 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.811 -9.144 -3.264 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.206 -9.626 -4.836 1.00 1.33 H new ATOM 0 HE ARG A 49 7.285 -6.926 -4.129 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.139 -9.232 -6.561 1.00 1.54 H new ATOM 0 HH12 ARG A 49 6.837 -8.324 -7.905 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.217 -5.815 -5.848 1.00 1.51 H new ATOM 0 HH22 ARG A 49 8.008 -6.399 -7.502 1.00 1.51 H new ATOM 733 N GLN A 50 1.268 -8.854 -2.803 1.00 0.32 N ATOM 734 CA GLN A 50 0.622 -8.416 -1.574 1.00 0.28 C ATOM 735 C GLN A 50 1.670 -8.309 -0.479 1.00 0.29 C ATOM 736 O GLN A 50 2.530 -9.181 -0.351 1.00 0.61 O ATOM 737 CB GLN A 50 -0.472 -9.395 -1.109 1.00 0.45 C ATOM 738 CG GLN A 50 -1.581 -9.718 -2.122 1.00 0.79 C ATOM 739 CD GLN A 50 -1.105 -10.525 -3.317 1.00 1.58 C ATOM 740 OE1 GLN A 50 -0.141 -11.287 -3.232 1.00 2.23 O ATOM 741 NE2 GLN A 50 -1.799 -10.377 -4.429 1.00 1.90 N ATOM 0 H GLN A 50 1.324 -9.867 -2.911 1.00 0.32 H new ATOM 0 HA GLN A 50 0.152 -7.453 -1.772 1.00 0.28 H new ATOM 0 HB2 GLN A 50 0.008 -10.330 -0.819 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -0.938 -8.985 -0.213 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -2.373 -10.269 -1.616 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -2.019 -8.785 -2.477 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -2.591 -9.734 -4.454 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -1.544 -10.905 -5.263 1.00 1.90 H new ATOM 748 N GLY A 51 1.605 -7.247 0.303 1.00 0.16 N ATOM 749 CA GLY A 51 2.585 -7.051 1.348 1.00 0.14 C ATOM 750 C GLY A 51 2.345 -5.778 2.124 1.00 0.13 C ATOM 751 O GLY A 51 1.229 -5.257 2.143 1.00 0.18 O ATOM 0 H GLY A 51 0.894 -6.519 0.235 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.561 -7.901 2.030 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.582 -7.024 0.908 1.00 0.14 H new ATOM 755 N PHE A 52 3.393 -5.271 2.749 1.00 0.09 N ATOM 756 CA PHE A 52 3.285 -4.095 3.589 1.00 0.09 C ATOM 757 C PHE A 52 3.978 -2.879 2.978 1.00 0.10 C ATOM 758 O PHE A 52 4.918 -3.003 2.178 1.00 0.13 O ATOM 759 CB PHE A 52 3.873 -4.376 4.976 1.00 0.11 C ATOM 760 CG PHE A 52 3.014 -5.254 5.843 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.927 -4.722 6.518 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.299 -6.601 5.999 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.141 -5.514 7.331 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.514 -7.400 6.808 1.00 0.34 C ATOM 765 CZ PHE A 52 1.434 -6.853 7.478 1.00 0.30 C ATOM 0 H PHE A 52 4.334 -5.660 2.689 1.00 0.09 H new ATOM 0 HA PHE A 52 2.223 -3.864 3.676 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.849 -4.846 4.856 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.037 -3.428 5.488 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.692 -3.674 6.407 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.144 -7.031 5.482 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.297 -5.085 7.851 1.00 0.32 H new ATOM 0 HE2 PHE A 52 2.743 -8.450 6.917 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.822 -7.474 8.115 1.00 0.30 H new ATOM 774 N VAL A 53 3.467 -1.709 3.359 1.00 0.09 N ATOM 775 CA VAL A 53 4.066 -0.417 3.035 1.00 0.10 C ATOM 776 C VAL A 53 3.949 0.501 4.251 1.00 0.09 C ATOM 777 O VAL A 53 3.162 0.224 5.161 1.00 0.12 O ATOM 778 CB VAL A 53 3.369 0.274 1.838 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.582 -0.505 0.558 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.884 0.461 2.106 1.00 0.13 C ATOM 0 H VAL A 53 2.612 -1.632 3.910 1.00 0.09 H new ATOM 0 HA VAL A 53 5.106 -0.597 2.764 1.00 0.10 H new ATOM 0 HB VAL A 53 3.822 1.258 1.716 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.081 0.004 -0.265 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.649 -0.573 0.347 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.169 -1.508 0.669 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.418 0.949 1.250 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.418 -0.511 2.268 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.749 1.080 2.993 1.00 0.13 H new ATOM 790 N PRO A 54 4.725 1.593 4.304 1.00 0.11 N ATOM 791 CA PRO A 54 4.589 2.580 5.367 1.00 0.11 C ATOM 792 C PRO A 54 3.314 3.401 5.207 1.00 0.12 C ATOM 793 O PRO A 54 3.039 3.926 4.124 1.00 0.12 O ATOM 794 CB PRO A 54 5.818 3.481 5.231 1.00 0.12 C ATOM 795 CG PRO A 54 6.653 2.904 4.130 1.00 0.28 C ATOM 796 CD PRO A 54 5.783 1.947 3.352 1.00 0.18 C ATOM 0 HA PRO A 54 4.525 2.103 6.345 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.524 4.504 4.998 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.379 3.515 6.165 1.00 0.12 H new ATOM 0 HG2 PRO A 54 7.029 3.694 3.480 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.521 2.387 4.538 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.376 2.414 2.455 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.342 1.069 3.029 1.00 0.18 H new ATOM 801 N ALA A 55 2.542 3.507 6.284 1.00 0.13 N ATOM 802 CA ALA A 55 1.293 4.267 6.281 1.00 0.16 C ATOM 803 C ALA A 55 1.517 5.708 5.832 1.00 0.17 C ATOM 804 O ALA A 55 0.642 6.324 5.229 1.00 0.30 O ATOM 805 CB ALA A 55 0.678 4.246 7.670 1.00 0.20 C ATOM 0 H ALA A 55 2.761 3.072 7.180 1.00 0.13 H new ATOM 0 HA ALA A 55 0.612 3.798 5.571 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.253 4.813 7.664 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.473 3.216 7.962 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.372 4.694 8.382 1.00 0.20 H new ATOM 811 N ALA A 56 2.705 6.228 6.109 1.00 0.12 N ATOM 812 CA ALA A 56 3.035 7.614 5.799 1.00 0.13 C ATOM 813 C ALA A 56 3.349 7.811 4.319 1.00 0.14 C ATOM 814 O ALA A 56 3.551 8.937 3.865 1.00 0.27 O ATOM 815 CB ALA A 56 4.213 8.065 6.646 1.00 0.14 C ATOM 0 H ALA A 56 3.462 5.707 6.551 1.00 0.12 H new ATOM 0 HA ALA A 56 2.160 8.222 6.031 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.455 9.101 6.410 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.954 7.984 7.702 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.076 7.434 6.435 1.00 0.14 H new ATOM 821 N TYR A 57 3.388 6.718 3.569 1.00 0.10 N ATOM 822 CA TYR A 57 3.741 6.787 2.154 1.00 0.11 C ATOM 823 C TYR A 57 2.521 6.656 1.265 1.00 0.11 C ATOM 824 O TYR A 57 2.564 6.993 0.078 1.00 0.16 O ATOM 825 CB TYR A 57 4.775 5.718 1.783 1.00 0.12 C ATOM 826 CG TYR A 57 6.202 6.139 2.056 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.541 6.807 3.224 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.209 5.876 1.136 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.839 7.198 3.470 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.514 6.265 1.376 1.00 0.26 C ATOM 831 CZ TYR A 57 8.823 6.925 2.545 1.00 0.31 C ATOM 832 OH TYR A 57 10.120 7.314 2.794 1.00 0.39 O ATOM 0 H TYR A 57 3.182 5.780 3.911 1.00 0.10 H new ATOM 0 HA TYR A 57 4.181 7.770 1.988 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.560 4.807 2.341 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.672 5.476 0.725 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.774 7.024 3.953 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.969 5.359 0.219 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.084 7.717 4.385 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.286 6.053 0.651 1.00 0.26 H new ATOM 0 HH TYR A 57 10.692 7.046 2.044 1.00 0.39 H new ATOM 841 N VAL A 58 1.439 6.165 1.832 1.00 0.10 N ATOM 842 CA VAL A 58 0.205 6.022 1.091 1.00 0.09 C ATOM 843 C VAL A 58 -0.868 6.930 1.670 1.00 0.12 C ATOM 844 O VAL A 58 -0.857 7.248 2.859 1.00 0.18 O ATOM 845 CB VAL A 58 -0.285 4.560 1.071 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.744 3.671 0.388 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.570 4.059 2.480 1.00 0.18 C ATOM 0 H VAL A 58 1.390 5.858 2.804 1.00 0.10 H new ATOM 0 HA VAL A 58 0.405 6.317 0.061 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.216 4.520 0.506 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.387 2.641 0.380 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.895 4.011 -0.637 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.688 3.724 0.931 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.914 3.026 2.436 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.341 4.113 3.077 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.341 4.679 2.938 1.00 0.18 H new ATOM 857 N LYS A 59 -1.770 7.365 0.817 1.00 0.10 N ATOM 858 CA LYS A 59 -2.821 8.278 1.215 1.00 0.14 C ATOM 859 C LYS A 59 -4.160 7.565 1.159 1.00 0.13 C ATOM 860 O LYS A 59 -4.429 6.805 0.230 1.00 0.13 O ATOM 861 CB LYS A 59 -2.821 9.492 0.287 1.00 0.20 C ATOM 862 CG LYS A 59 -3.725 10.638 0.715 1.00 0.26 C ATOM 863 CD LYS A 59 -3.673 11.762 -0.311 1.00 0.72 C ATOM 864 CE LYS A 59 -4.216 13.072 0.237 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.053 14.183 -0.739 1.00 1.40 N ATOM 0 H LYS A 59 -1.796 7.098 -0.167 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.647 8.618 2.236 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.801 9.867 0.206 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -3.121 9.167 -0.709 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.749 10.282 0.823 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.413 11.012 1.690 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.643 11.906 -0.636 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.247 11.474 -1.191 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -5.271 12.955 0.483 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -3.699 13.322 1.163 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -4.434 15.061 -0.332 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -3.044 14.311 -0.954 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -4.567 13.955 -1.614 1.00 1.40 H new ATOM 875 N LYS A 60 -4.990 7.815 2.147 1.00 0.19 N ATOM 876 CA LYS A 60 -6.274 7.137 2.241 1.00 0.26 C ATOM 877 C LYS A 60 -7.260 7.770 1.266 1.00 0.30 C ATOM 878 O LYS A 60 -7.734 8.888 1.485 1.00 0.43 O ATOM 879 CB LYS A 60 -6.827 7.216 3.678 1.00 0.37 C ATOM 880 CG LYS A 60 -7.887 6.172 4.023 1.00 0.58 C ATOM 881 CD LYS A 60 -7.330 5.074 4.890 1.00 0.38 C ATOM 882 CE LYS A 60 -8.428 4.118 5.323 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.982 3.324 4.195 1.00 1.32 N ATOM 0 H LYS A 60 -4.804 8.480 2.898 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.135 6.087 1.984 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -5.997 7.112 4.376 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -7.252 8.208 3.833 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -8.718 6.654 4.537 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -8.286 5.742 3.104 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.561 4.528 4.344 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.851 5.506 5.768 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.034 3.439 6.080 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -9.233 4.685 5.791 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.006 3.492 4.122 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.520 3.611 3.309 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -8.808 2.313 4.364 1.00 1.32 H new ATOM 893 N LEU A 61 -7.551 7.069 0.177 1.00 0.26 N ATOM 894 CA LEU A 61 -8.562 7.507 -0.773 1.00 0.31 C ATOM 895 C LEU A 61 -9.914 7.039 -0.260 1.00 0.43 C ATOM 896 O LEU A 61 -10.682 6.373 -0.955 1.00 0.60 O ATOM 897 CB LEU A 61 -8.282 6.938 -2.167 1.00 0.29 C ATOM 898 CG LEU A 61 -6.991 7.412 -2.855 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.752 6.597 -4.114 1.00 0.32 C ATOM 900 CD2 LEU A 61 -7.062 8.897 -3.200 1.00 0.35 C ATOM 0 H LEU A 61 -7.097 6.190 -0.070 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.549 8.593 -0.862 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.249 5.851 -2.092 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.124 7.187 -2.813 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.161 7.266 -2.163 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.836 6.936 -4.599 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.655 5.543 -3.852 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.592 6.726 -4.796 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -6.135 9.203 -3.685 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.900 9.074 -3.874 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.202 9.476 -2.287 1.00 0.35 H new ATOM 911 N ASP A 62 -10.184 7.437 0.967 1.00 0.49 N ATOM 912 CA ASP A 62 -11.269 6.883 1.767 1.00 0.64 C ATOM 913 C ASP A 62 -11.530 7.802 2.952 1.00 0.71 C ATOM 914 O ASP A 62 -10.885 7.617 4.002 1.00 1.41 O ATOM 915 CB ASP A 62 -10.884 5.478 2.264 1.00 0.72 C ATOM 916 CG ASP A 62 -11.968 4.805 3.085 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.090 4.644 2.561 1.00 1.00 O ATOM 918 OD2 ASP A 62 -11.726 4.474 4.261 1.00 1.11 O ATOM 919 OXT ASP A 62 -12.336 8.740 2.817 1.00 1.24 O ATOM 0 H ASP A 62 -9.652 8.163 1.447 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.172 6.805 1.161 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -10.648 4.850 1.405 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -9.977 5.550 2.865 1.00 0.72 H new TER 923 ASP A 62