USER MOD reduce.3.24.130724 H: found=0, std=0, add=548, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 545 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 29 HIS : no HE2:sc= -0.901 X(o=0.31,f=0.015) USER MOD Set 1.2: A 61 THR OG1 : rot 75:sc= 1.21 USER MOD Set 2.1: A 27 THR OG1 : rot 84:sc= 1.47 USER MOD Set 2.2: A 35 CYS SG : rot -131:sc= 0.849 USER MOD Set 3.1: A 14 THR OG1 : rot 47:sc= 0.672 USER MOD Set 3.2: A 18 CYS SG : rot -98:sc= 0.309 USER MOD Single : A 13 MET CE :methyl 164:sc= -0.0604 (180deg=-0.667) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HE2:sc=-0.00522 F(o=-0.68,f=-0.0052) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -170:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.0938 (180deg=-0.282) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 23:sc= 0.618 USER MOD Single : A 42 ASN : amide:sc= 1.03 K(o=1,f=-0.0018) USER MOD Single : A 43 LYS NZ :NH3+ -174:sc= 1.09 (180deg=0.966) USER MOD Single : A 45 HIS : no HE2:sc= -0.105 K(o=-0.11,f=-8.1!) USER MOD Single : A 47 LYS NZ :NH3+ 154:sc= -0.0145 (180deg=-0.35) USER MOD Single : A 48 TYR OH : rot 70:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 64 SER OG : rot -16:sc= 0.333 USER MOD Single : A 70 SER OG : rot 20:sc= 0.603 USER MOD ----------------------------------------------------------------- ATOM 39 N GLY A 4 5.022 4.159 -11.643 1.00 0.98 N ATOM 40 CA GLY A 4 5.647 3.237 -10.710 1.00 1.28 C ATOM 41 C GLY A 4 4.584 2.337 -10.089 1.00 1.16 C ATOM 42 O GLY A 4 3.748 2.819 -9.333 1.00 1.66 O ATOM 0 HA2 GLY A 4 6.393 2.633 -11.226 1.00 1.28 H new ATOM 0 HA3 GLY A 4 6.169 3.791 -9.930 1.00 1.28 H new ATOM 46 N VAL A 5 4.588 1.037 -10.399 1.00 0.79 N ATOM 47 CA VAL A 5 3.753 0.081 -9.679 1.00 0.77 C ATOM 48 C VAL A 5 4.432 -0.269 -8.354 1.00 0.86 C ATOM 49 O VAL A 5 5.660 -0.325 -8.286 1.00 1.33 O ATOM 50 CB VAL A 5 3.464 -1.162 -10.543 1.00 1.03 C ATOM 51 CG1 VAL A 5 4.710 -1.995 -10.856 1.00 2.43 C ATOM 52 CG2 VAL A 5 2.425 -2.066 -9.871 1.00 1.87 C ATOM 0 H VAL A 5 5.158 0.628 -11.140 1.00 0.79 H new ATOM 0 HA VAL A 5 2.783 0.526 -9.459 1.00 0.77 H new ATOM 0 HB VAL A 5 3.080 -0.773 -11.486 1.00 1.03 H new ATOM 0 HG11 VAL A 5 4.430 -2.853 -11.467 1.00 2.43 H new ATOM 0 HG12 VAL A 5 5.430 -1.383 -11.398 1.00 2.43 H new ATOM 0 HG13 VAL A 5 5.158 -2.343 -9.925 1.00 2.43 H new ATOM 0 HG21 VAL A 5 2.238 -2.936 -10.500 1.00 1.87 H new ATOM 0 HG22 VAL A 5 2.800 -2.393 -8.901 1.00 1.87 H new ATOM 0 HG23 VAL A 5 1.496 -1.512 -9.733 1.00 1.87 H new ATOM 62 N LEU A 6 3.640 -0.499 -7.308 1.00 0.67 N ATOM 63 CA LEU A 6 4.101 -0.924 -6.003 1.00 0.85 C ATOM 64 C LEU A 6 3.151 -2.025 -5.533 1.00 0.64 C ATOM 65 O LEU A 6 2.134 -1.735 -4.906 1.00 0.75 O ATOM 66 CB LEU A 6 4.075 0.293 -5.071 1.00 1.18 C ATOM 67 CG LEU A 6 4.864 0.154 -3.764 1.00 1.58 C ATOM 68 CD1 LEU A 6 4.740 -1.211 -3.083 1.00 2.51 C ATOM 69 CD2 LEU A 6 6.338 0.494 -3.990 1.00 1.99 C ATOM 0 H LEU A 6 2.627 -0.389 -7.355 1.00 0.67 H new ATOM 0 HA LEU A 6 5.119 -1.314 -6.018 1.00 0.85 H new ATOM 0 HB2 LEU A 6 4.463 1.153 -5.617 1.00 1.18 H new ATOM 0 HB3 LEU A 6 3.037 0.515 -4.824 1.00 1.18 H new ATOM 0 HG LEU A 6 4.410 0.869 -3.078 1.00 1.58 H new ATOM 0 HD11 LEU A 6 5.331 -1.216 -2.167 1.00 2.51 H new ATOM 0 HD12 LEU A 6 3.695 -1.403 -2.841 1.00 2.51 H new ATOM 0 HD13 LEU A 6 5.106 -1.987 -3.755 1.00 2.51 H new ATOM 0 HD21 LEU A 6 6.883 0.390 -3.052 1.00 1.99 H new ATOM 0 HD22 LEU A 6 6.759 -0.185 -4.731 1.00 1.99 H new ATOM 0 HD23 LEU A 6 6.424 1.520 -4.348 1.00 1.99 H new ATOM 81 N GLU A 7 3.477 -3.283 -5.837 1.00 0.60 N ATOM 82 CA GLU A 7 2.728 -4.427 -5.339 1.00 0.58 C ATOM 83 C GLU A 7 3.466 -5.029 -4.168 1.00 0.61 C ATOM 84 O GLU A 7 4.486 -5.686 -4.348 1.00 0.76 O ATOM 85 CB GLU A 7 2.436 -5.440 -6.447 1.00 0.76 C ATOM 86 CG GLU A 7 1.271 -4.810 -7.201 1.00 1.22 C ATOM 87 CD GLU A 7 0.849 -5.556 -8.450 1.00 1.37 C ATOM 88 OE1 GLU A 7 1.650 -5.603 -9.400 1.00 2.95 O ATOM 89 OE2 GLU A 7 -0.316 -6.027 -8.430 1.00 1.86 O ATOM 0 H GLU A 7 4.266 -3.532 -6.434 1.00 0.60 H new ATOM 0 HA GLU A 7 1.750 -4.096 -4.989 1.00 0.58 H new ATOM 0 HB2 GLU A 7 3.300 -5.589 -7.094 1.00 0.76 H new ATOM 0 HB3 GLU A 7 2.171 -6.416 -6.040 1.00 0.76 H new ATOM 0 HG2 GLU A 7 0.416 -4.741 -6.529 1.00 1.22 H new ATOM 0 HG3 GLU A 7 1.543 -3.791 -7.477 1.00 1.22 H new ATOM 96 N LEU A 8 2.940 -4.792 -2.969 1.00 0.59 N ATOM 97 CA LEU A 8 3.445 -5.412 -1.763 1.00 0.64 C ATOM 98 C LEU A 8 2.429 -6.413 -1.245 1.00 0.58 C ATOM 99 O LEU A 8 1.228 -6.209 -1.405 1.00 0.61 O ATOM 100 CB LEU A 8 3.884 -4.347 -0.742 1.00 0.81 C ATOM 101 CG LEU A 8 2.872 -3.260 -0.350 1.00 0.83 C ATOM 102 CD1 LEU A 8 1.883 -3.778 0.701 1.00 2.11 C ATOM 103 CD2 LEU A 8 3.622 -2.070 0.256 1.00 1.66 C ATOM 0 H LEU A 8 2.152 -4.163 -2.814 1.00 0.59 H new ATOM 0 HA LEU A 8 4.350 -5.981 -1.974 1.00 0.64 H new ATOM 0 HB2 LEU A 8 4.188 -4.863 0.168 1.00 0.81 H new ATOM 0 HB3 LEU A 8 4.770 -3.851 -1.138 1.00 0.81 H new ATOM 0 HG LEU A 8 2.325 -2.968 -1.247 1.00 0.83 H new ATOM 0 HD11 LEU A 8 1.179 -2.987 0.959 1.00 2.11 H new ATOM 0 HD12 LEU A 8 1.338 -4.632 0.298 1.00 2.11 H new ATOM 0 HD13 LEU A 8 2.428 -4.084 1.594 1.00 2.11 H new ATOM 0 HD21 LEU A 8 2.909 -1.295 0.536 1.00 1.66 H new ATOM 0 HD22 LEU A 8 4.169 -2.397 1.140 1.00 1.66 H new ATOM 0 HD23 LEU A 8 4.323 -1.670 -0.477 1.00 1.66 H new ATOM 115 N VAL A 9 2.910 -7.486 -0.618 1.00 0.59 N ATOM 116 CA VAL A 9 2.090 -8.312 0.246 1.00 0.58 C ATOM 117 C VAL A 9 1.942 -7.532 1.550 1.00 0.51 C ATOM 118 O VAL A 9 2.926 -6.987 2.047 1.00 0.61 O ATOM 119 CB VAL A 9 2.744 -9.690 0.439 1.00 0.77 C ATOM 120 CG1 VAL A 9 2.208 -10.438 1.666 1.00 1.62 C ATOM 121 CG2 VAL A 9 2.472 -10.546 -0.801 1.00 1.70 C ATOM 0 H VAL A 9 3.877 -7.800 -0.699 1.00 0.59 H new ATOM 0 HA VAL A 9 1.106 -8.515 -0.176 1.00 0.58 H new ATOM 0 HB VAL A 9 3.810 -9.522 0.591 1.00 0.77 H new ATOM 0 HG11 VAL A 9 2.707 -11.404 1.750 1.00 1.62 H new ATOM 0 HG12 VAL A 9 2.401 -9.850 2.563 1.00 1.62 H new ATOM 0 HG13 VAL A 9 1.134 -10.592 1.558 1.00 1.62 H new ATOM 0 HG21 VAL A 9 2.932 -11.526 -0.675 1.00 1.70 H new ATOM 0 HG22 VAL A 9 1.396 -10.664 -0.933 1.00 1.70 H new ATOM 0 HG23 VAL A 9 2.894 -10.058 -1.680 1.00 1.70 H new ATOM 131 N VAL A 10 0.715 -7.444 2.066 1.00 0.50 N ATOM 132 CA VAL A 10 0.375 -6.761 3.304 1.00 0.50 C ATOM 133 C VAL A 10 -0.314 -7.768 4.218 1.00 0.54 C ATOM 134 O VAL A 10 -1.123 -8.572 3.753 1.00 0.91 O ATOM 135 CB VAL A 10 -0.490 -5.521 3.019 1.00 0.69 C ATOM 136 CG1 VAL A 10 -1.800 -5.847 2.292 1.00 2.34 C ATOM 137 CG2 VAL A 10 -0.763 -4.738 4.310 1.00 2.09 C ATOM 0 H VAL A 10 -0.096 -7.864 1.612 1.00 0.50 H new ATOM 0 HA VAL A 10 1.269 -6.390 3.805 1.00 0.50 H new ATOM 0 HB VAL A 10 0.088 -4.896 2.339 1.00 0.69 H new ATOM 0 HG11 VAL A 10 -2.361 -4.928 2.123 1.00 2.34 H new ATOM 0 HG12 VAL A 10 -1.577 -6.318 1.334 1.00 2.34 H new ATOM 0 HG13 VAL A 10 -2.395 -6.528 2.901 1.00 2.34 H new ATOM 0 HG21 VAL A 10 -1.376 -3.866 4.084 1.00 2.09 H new ATOM 0 HG22 VAL A 10 -1.289 -5.377 5.019 1.00 2.09 H new ATOM 0 HG23 VAL A 10 0.182 -4.414 4.746 1.00 2.09 H new ATOM 147 N ARG A 11 0.039 -7.765 5.504 1.00 0.64 N ATOM 148 CA ARG A 11 -0.387 -8.772 6.461 1.00 0.68 C ATOM 149 C ARG A 11 -0.716 -8.111 7.798 1.00 0.62 C ATOM 150 O ARG A 11 -0.211 -7.031 8.094 1.00 0.86 O ATOM 151 CB ARG A 11 0.720 -9.822 6.599 1.00 0.80 C ATOM 152 CG ARG A 11 0.850 -10.655 5.319 1.00 1.93 C ATOM 153 CD ARG A 11 1.781 -11.853 5.542 1.00 2.34 C ATOM 154 NE ARG A 11 2.006 -12.609 4.298 1.00 4.00 N ATOM 155 CZ ARG A 11 1.116 -13.422 3.703 1.00 5.83 C ATOM 156 NH1 ARG A 11 -0.093 -13.602 4.245 1.00 6.63 N ATOM 157 NH2 ARG A 11 1.440 -14.051 2.566 1.00 7.30 N ATOM 0 H ARG A 11 0.639 -7.048 5.911 1.00 0.64 H new ATOM 0 HA ARG A 11 -1.292 -9.270 6.114 1.00 0.68 H new ATOM 0 HB2 ARG A 11 1.668 -9.330 6.815 1.00 0.80 H new ATOM 0 HB3 ARG A 11 0.502 -10.477 7.443 1.00 0.80 H new ATOM 0 HG2 ARG A 11 -0.133 -11.006 5.007 1.00 1.93 H new ATOM 0 HG3 ARG A 11 1.237 -10.033 4.512 1.00 1.93 H new ATOM 0 HD2 ARG A 11 2.737 -11.503 5.933 1.00 2.34 H new ATOM 0 HD3 ARG A 11 1.351 -12.513 6.296 1.00 2.34 H new ATOM 0 HE ARG A 11 2.916 -12.507 3.849 1.00 4.00 H new ATOM 0 HH11 ARG A 11 -0.340 -13.122 5.110 1.00 6.63 H new ATOM 0 HH12 ARG A 11 -0.768 -14.219 3.793 1.00 6.63 H new ATOM 0 HH21 ARG A 11 2.362 -13.913 2.152 1.00 7.30 H new ATOM 0 HH22 ARG A 11 0.765 -14.668 2.114 1.00 7.30 H new ATOM 171 N GLY A 12 -1.604 -8.738 8.576 1.00 0.85 N ATOM 172 CA GLY A 12 -2.161 -8.181 9.804 1.00 1.01 C ATOM 173 C GLY A 12 -3.561 -7.630 9.535 1.00 1.13 C ATOM 174 O GLY A 12 -4.484 -7.858 10.309 1.00 1.69 O ATOM 0 H GLY A 12 -1.961 -9.669 8.361 1.00 0.85 H new ATOM 0 HA2 GLY A 12 -2.205 -8.950 10.575 1.00 1.01 H new ATOM 0 HA3 GLY A 12 -1.514 -7.388 10.180 1.00 1.01 H new ATOM 178 N MET A 13 -3.709 -6.916 8.416 1.00 1.02 N ATOM 179 CA MET A 13 -4.949 -6.298 7.970 1.00 1.15 C ATOM 180 C MET A 13 -6.165 -7.235 8.006 1.00 1.14 C ATOM 181 O MET A 13 -6.243 -8.195 7.243 1.00 1.42 O ATOM 182 CB MET A 13 -4.729 -5.680 6.581 1.00 1.50 C ATOM 183 CG MET A 13 -4.262 -6.689 5.520 1.00 1.20 C ATOM 184 SD MET A 13 -5.466 -7.181 4.257 1.00 2.14 S ATOM 185 CE MET A 13 -5.695 -5.604 3.414 1.00 1.24 C ATOM 0 H MET A 13 -2.934 -6.749 7.774 1.00 1.02 H new ATOM 0 HA MET A 13 -5.201 -5.513 8.683 1.00 1.15 H new ATOM 0 HB2 MET A 13 -5.659 -5.220 6.247 1.00 1.50 H new ATOM 0 HB3 MET A 13 -3.990 -4.883 6.661 1.00 1.50 H new ATOM 0 HG2 MET A 13 -3.394 -6.268 5.013 1.00 1.20 H new ATOM 0 HG3 MET A 13 -3.926 -7.589 6.035 1.00 1.20 H new ATOM 0 HE1 MET A 13 -6.173 -5.773 2.449 1.00 1.24 H new ATOM 0 HE2 MET A 13 -6.324 -4.954 4.022 1.00 1.24 H new ATOM 0 HE3 MET A 13 -4.726 -5.130 3.260 1.00 1.24 H new ATOM 195 N THR A 14 -7.134 -6.923 8.870 1.00 1.33 N ATOM 196 CA THR A 14 -8.434 -7.563 8.933 1.00 1.46 C ATOM 197 C THR A 14 -9.477 -6.731 8.175 1.00 1.58 C ATOM 198 O THR A 14 -9.836 -5.627 8.609 1.00 3.20 O ATOM 199 CB THR A 14 -8.848 -7.706 10.404 1.00 1.94 C ATOM 200 OG1 THR A 14 -8.806 -6.438 11.027 1.00 3.91 O ATOM 201 CG2 THR A 14 -7.922 -8.660 11.162 1.00 1.27 C ATOM 0 H THR A 14 -7.022 -6.188 9.568 1.00 1.33 H new ATOM 0 HA THR A 14 -8.375 -8.547 8.468 1.00 1.46 H new ATOM 0 HB THR A 14 -9.858 -8.116 10.429 1.00 1.94 H new ATOM 0 HG1 THR A 14 -9.256 -5.779 10.458 1.00 3.91 H new ATOM 0 HG21 THR A 14 -8.247 -8.735 12.200 1.00 1.27 H new ATOM 0 HG22 THR A 14 -7.957 -9.646 10.698 1.00 1.27 H new ATOM 0 HG23 THR A 14 -6.901 -8.279 11.129 1.00 1.27 H new ATOM 209 N CYS A 15 -10.022 -7.308 7.101 1.00 0.92 N ATOM 210 CA CYS A 15 -11.348 -6.978 6.583 1.00 1.19 C ATOM 211 C CYS A 15 -11.423 -5.589 5.957 1.00 1.04 C ATOM 212 O CYS A 15 -10.471 -4.807 5.980 1.00 1.28 O ATOM 213 CB CYS A 15 -12.416 -7.153 7.681 1.00 1.56 C ATOM 214 SG CYS A 15 -12.408 -8.850 8.310 1.00 3.29 S ATOM 0 H CYS A 15 -9.545 -8.029 6.560 1.00 0.92 H new ATOM 0 HA CYS A 15 -11.552 -7.681 5.775 1.00 1.19 H new ATOM 0 HB2 CYS A 15 -12.225 -6.456 8.497 1.00 1.56 H new ATOM 0 HB3 CYS A 15 -13.401 -6.912 7.280 1.00 1.56 H new ATOM 0 HG CYS A 15 -13.313 -8.974 9.235 1.00 3.29 H new ATOM 220 N ALA A 16 -12.612 -5.296 5.419 1.00 0.86 N ATOM 221 CA ALA A 16 -13.050 -4.017 4.877 1.00 0.69 C ATOM 222 C ALA A 16 -12.516 -2.826 5.679 1.00 0.70 C ATOM 223 O ALA A 16 -12.153 -1.797 5.115 1.00 1.19 O ATOM 224 CB ALA A 16 -14.578 -4.021 4.867 1.00 0.80 C ATOM 0 H ALA A 16 -13.343 -6.003 5.349 1.00 0.86 H new ATOM 0 HA ALA A 16 -12.652 -3.900 3.869 1.00 0.69 H new ATOM 0 HB1 ALA A 16 -14.942 -3.075 4.466 1.00 0.80 H new ATOM 0 HB2 ALA A 16 -14.936 -4.841 4.244 1.00 0.80 H new ATOM 0 HB3 ALA A 16 -14.948 -4.150 5.884 1.00 0.80 H new ATOM 230 N SER A 17 -12.459 -2.970 7.003 1.00 0.74 N ATOM 231 CA SER A 17 -11.920 -1.949 7.878 1.00 0.72 C ATOM 232 C SER A 17 -10.424 -1.698 7.648 1.00 0.63 C ATOM 233 O SER A 17 -10.028 -0.569 7.381 1.00 0.72 O ATOM 234 CB SER A 17 -12.230 -2.330 9.319 1.00 0.82 C ATOM 235 OG SER A 17 -11.709 -3.610 9.645 1.00 0.88 O ATOM 0 H SER A 17 -12.788 -3.802 7.492 1.00 0.74 H new ATOM 0 HA SER A 17 -12.400 -0.998 7.647 1.00 0.72 H new ATOM 0 HB2 SER A 17 -11.809 -1.583 9.992 1.00 0.82 H new ATOM 0 HB3 SER A 17 -13.309 -2.326 9.473 1.00 0.82 H new ATOM 0 HG SER A 17 -11.924 -3.823 10.577 1.00 0.88 H new ATOM 241 N CYS A 18 -9.551 -2.704 7.753 1.00 0.72 N ATOM 242 CA CYS A 18 -8.133 -2.428 7.558 1.00 0.55 C ATOM 243 C CYS A 18 -7.909 -2.054 6.101 1.00 0.54 C ATOM 244 O CYS A 18 -7.113 -1.169 5.800 1.00 0.61 O ATOM 245 CB CYS A 18 -7.273 -3.613 7.974 1.00 0.72 C ATOM 246 SG CYS A 18 -7.276 -3.706 9.778 1.00 1.13 S ATOM 0 H CYS A 18 -9.789 -3.673 7.962 1.00 0.72 H new ATOM 0 HA CYS A 18 -7.832 -1.595 8.194 1.00 0.55 H new ATOM 0 HB2 CYS A 18 -7.664 -4.536 7.545 1.00 0.72 H new ATOM 0 HB3 CYS A 18 -6.256 -3.494 7.601 1.00 0.72 H new ATOM 0 HG CYS A 18 -6.199 -3.146 10.243 1.00 1.13 H new ATOM 252 N VAL A 19 -8.670 -2.696 5.211 1.00 0.56 N ATOM 253 CA VAL A 19 -8.714 -2.360 3.803 1.00 0.61 C ATOM 254 C VAL A 19 -8.888 -0.844 3.609 1.00 0.60 C ATOM 255 O VAL A 19 -7.972 -0.164 3.141 1.00 0.73 O ATOM 256 CB VAL A 19 -9.801 -3.215 3.124 1.00 0.64 C ATOM 257 CG1 VAL A 19 -10.305 -2.667 1.785 1.00 0.71 C ATOM 258 CG2 VAL A 19 -9.330 -4.661 2.940 1.00 0.82 C ATOM 0 H VAL A 19 -9.279 -3.475 5.462 1.00 0.56 H new ATOM 0 HA VAL A 19 -7.768 -2.598 3.317 1.00 0.61 H new ATOM 0 HB VAL A 19 -10.648 -3.176 3.809 1.00 0.64 H new ATOM 0 HG11 VAL A 19 -11.067 -3.334 1.382 1.00 0.71 H new ATOM 0 HG12 VAL A 19 -10.733 -1.676 1.935 1.00 0.71 H new ATOM 0 HG13 VAL A 19 -9.474 -2.600 1.083 1.00 0.71 H new ATOM 0 HG21 VAL A 19 -10.117 -5.242 2.459 1.00 0.82 H new ATOM 0 HG22 VAL A 19 -8.436 -4.676 2.317 1.00 0.82 H new ATOM 0 HG23 VAL A 19 -9.102 -5.096 3.913 1.00 0.82 H new ATOM 268 N HIS A 20 -10.046 -0.296 3.997 1.00 0.54 N ATOM 269 CA HIS A 20 -10.324 1.107 3.732 1.00 0.68 C ATOM 270 C HIS A 20 -9.426 2.019 4.570 1.00 0.67 C ATOM 271 O HIS A 20 -9.137 3.138 4.151 1.00 0.73 O ATOM 272 CB HIS A 20 -11.834 1.433 3.752 1.00 0.81 C ATOM 273 CG HIS A 20 -12.485 1.934 5.025 1.00 0.79 C ATOM 274 ND1 HIS A 20 -12.091 1.734 6.320 1.00 1.10 N flip ATOM 275 CD2 HIS A 20 -13.641 2.682 5.078 1.00 0.78 C flip ATOM 276 CE1 HIS A 20 -12.994 2.369 7.170 1.00 1.04 C flip ATOM 277 NE2 HIS A 20 -13.913 2.924 6.372 1.00 0.89 N flip ATOM 0 H HIS A 20 -10.788 -0.797 4.486 1.00 0.54 H new ATOM 0 HA HIS A 20 -10.047 1.325 2.701 1.00 0.68 H new ATOM 0 HB2 HIS A 20 -12.014 2.181 2.980 1.00 0.81 H new ATOM 0 HB3 HIS A 20 -12.364 0.530 3.451 1.00 0.81 H new ATOM 0 HD1 HIS A 20 -11.270 1.206 6.615 1.00 1.10 H new ATOM 0 HD2 HIS A 20 -14.224 3.014 4.232 1.00 0.78 H new ATOM 0 HE1 HIS A 20 -12.959 2.406 8.249 1.00 1.04 H new ATOM 285 N LYS A 21 -8.948 1.547 5.729 1.00 0.62 N ATOM 286 CA LYS A 21 -7.998 2.291 6.542 1.00 0.57 C ATOM 287 C LYS A 21 -6.734 2.546 5.726 1.00 0.53 C ATOM 288 O LYS A 21 -6.302 3.691 5.602 1.00 0.55 O ATOM 289 CB LYS A 21 -7.687 1.518 7.835 1.00 0.57 C ATOM 290 CG LYS A 21 -6.781 2.269 8.821 1.00 0.55 C ATOM 291 CD LYS A 21 -7.517 3.469 9.426 1.00 1.73 C ATOM 292 CE LYS A 21 -6.713 4.093 10.577 1.00 2.21 C ATOM 293 NZ LYS A 21 -7.463 5.169 11.259 1.00 3.69 N ATOM 0 H LYS A 21 -9.212 0.643 6.121 1.00 0.62 H new ATOM 0 HA LYS A 21 -8.426 3.251 6.829 1.00 0.57 H new ATOM 0 HB2 LYS A 21 -8.625 1.277 8.334 1.00 0.57 H new ATOM 0 HB3 LYS A 21 -7.213 0.572 7.573 1.00 0.57 H new ATOM 0 HG2 LYS A 21 -6.461 1.594 9.615 1.00 0.55 H new ATOM 0 HG3 LYS A 21 -5.881 2.609 8.309 1.00 0.55 H new ATOM 0 HD2 LYS A 21 -7.692 4.218 8.654 1.00 1.73 H new ATOM 0 HD3 LYS A 21 -8.494 3.153 9.791 1.00 1.73 H new ATOM 0 HE2 LYS A 21 -6.453 3.319 11.299 1.00 2.21 H new ATOM 0 HE3 LYS A 21 -5.777 4.494 10.189 1.00 2.21 H new ATOM 0 HZ1 LYS A 21 -6.884 5.562 12.028 1.00 3.69 H new ATOM 0 HZ2 LYS A 21 -7.689 5.921 10.577 1.00 3.69 H new ATOM 0 HZ3 LYS A 21 -8.345 4.782 11.652 1.00 3.69 H new ATOM 307 N ILE A 22 -6.146 1.479 5.176 1.00 0.51 N ATOM 308 CA ILE A 22 -4.959 1.567 4.339 1.00 0.50 C ATOM 309 C ILE A 22 -5.231 2.549 3.206 1.00 0.54 C ATOM 310 O ILE A 22 -4.553 3.570 3.101 1.00 0.53 O ATOM 311 CB ILE A 22 -4.572 0.168 3.822 1.00 0.52 C ATOM 312 CG1 ILE A 22 -4.051 -0.670 4.996 1.00 0.44 C ATOM 313 CG2 ILE A 22 -3.510 0.235 2.715 1.00 0.60 C ATOM 314 CD1 ILE A 22 -4.124 -2.173 4.731 1.00 0.60 C ATOM 0 H ILE A 22 -6.487 0.526 5.304 1.00 0.51 H new ATOM 0 HA ILE A 22 -4.110 1.937 4.914 1.00 0.50 H new ATOM 0 HB ILE A 22 -5.460 -0.293 3.389 1.00 0.52 H new ATOM 0 HG12 ILE A 22 -3.018 -0.392 5.204 1.00 0.44 H new ATOM 0 HG13 ILE A 22 -4.630 -0.435 5.889 1.00 0.44 H new ATOM 0 HG21 ILE A 22 -3.268 -0.774 2.381 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -3.896 0.812 1.875 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -2.611 0.714 3.102 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -3.742 -2.714 5.597 1.00 0.60 H new ATOM 0 HD12 ILE A 22 -5.160 -2.461 4.551 1.00 0.60 H new ATOM 0 HD13 ILE A 22 -3.522 -2.418 3.856 1.00 0.60 H new ATOM 326 N GLU A 23 -6.232 2.253 2.376 1.00 0.61 N ATOM 327 CA GLU A 23 -6.509 3.049 1.192 1.00 0.65 C ATOM 328 C GLU A 23 -6.709 4.522 1.563 1.00 0.62 C ATOM 329 O GLU A 23 -6.019 5.391 1.035 1.00 0.65 O ATOM 330 CB GLU A 23 -7.701 2.440 0.444 1.00 0.79 C ATOM 331 CG GLU A 23 -7.310 1.053 -0.092 1.00 1.19 C ATOM 332 CD GLU A 23 -8.469 0.316 -0.750 1.00 1.98 C ATOM 333 OE1 GLU A 23 -9.626 0.614 -0.386 1.00 2.45 O ATOM 334 OE2 GLU A 23 -8.158 -0.560 -1.587 1.00 3.16 O ATOM 0 H GLU A 23 -6.864 1.463 2.508 1.00 0.61 H new ATOM 0 HA GLU A 23 -5.655 3.029 0.515 1.00 0.65 H new ATOM 0 HB2 GLU A 23 -8.559 2.356 1.111 1.00 0.79 H new ATOM 0 HB3 GLU A 23 -7.999 3.090 -0.379 1.00 0.79 H new ATOM 0 HG2 GLU A 23 -6.502 1.164 -0.815 1.00 1.19 H new ATOM 0 HG3 GLU A 23 -6.923 0.449 0.729 1.00 1.19 H new ATOM 341 N SER A 24 -7.606 4.801 2.513 1.00 0.62 N ATOM 342 CA SER A 24 -7.894 6.153 2.973 1.00 0.64 C ATOM 343 C SER A 24 -6.634 6.850 3.502 1.00 0.61 C ATOM 344 O SER A 24 -6.408 8.019 3.196 1.00 0.76 O ATOM 345 CB SER A 24 -9.027 6.115 4.012 1.00 0.70 C ATOM 346 OG SER A 24 -9.406 7.421 4.401 1.00 1.01 O ATOM 0 H SER A 24 -8.156 4.084 2.986 1.00 0.62 H new ATOM 0 HA SER A 24 -8.233 6.751 2.127 1.00 0.64 H new ATOM 0 HB2 SER A 24 -9.888 5.592 3.596 1.00 0.70 H new ATOM 0 HB3 SER A 24 -8.703 5.551 4.887 1.00 0.70 H new ATOM 0 HG SER A 24 -10.129 7.369 5.061 1.00 1.01 H new ATOM 352 N SER A 25 -5.804 6.148 4.283 1.00 0.50 N ATOM 353 CA SER A 25 -4.565 6.716 4.807 1.00 0.47 C ATOM 354 C SER A 25 -3.635 7.087 3.655 1.00 0.49 C ATOM 355 O SER A 25 -3.065 8.176 3.620 1.00 0.57 O ATOM 356 CB SER A 25 -3.857 5.715 5.728 1.00 0.43 C ATOM 357 OG SER A 25 -2.872 6.374 6.501 1.00 0.81 O ATOM 0 H SER A 25 -5.973 5.182 4.564 1.00 0.50 H new ATOM 0 HA SER A 25 -4.814 7.609 5.381 1.00 0.47 H new ATOM 0 HB2 SER A 25 -4.584 5.236 6.384 1.00 0.43 H new ATOM 0 HB3 SER A 25 -3.396 4.926 5.134 1.00 0.43 H new ATOM 0 HG SER A 25 -2.322 5.709 6.966 1.00 0.81 H new ATOM 363 N LEU A 26 -3.460 6.153 2.720 1.00 0.57 N ATOM 364 CA LEU A 26 -2.507 6.309 1.642 1.00 0.67 C ATOM 365 C LEU A 26 -2.964 7.376 0.659 1.00 0.71 C ATOM 366 O LEU A 26 -2.129 8.117 0.166 1.00 0.78 O ATOM 367 CB LEU A 26 -2.256 4.971 0.951 1.00 0.86 C ATOM 368 CG LEU A 26 -1.126 4.164 1.608 1.00 0.54 C ATOM 369 CD1 LEU A 26 -1.237 3.965 3.124 1.00 2.18 C ATOM 370 CD2 LEU A 26 -1.106 2.802 0.925 1.00 2.39 C ATOM 0 H LEU A 26 -3.977 5.274 2.696 1.00 0.57 H new ATOM 0 HA LEU A 26 -1.560 6.646 2.064 1.00 0.67 H new ATOM 0 HB2 LEU A 26 -3.173 4.382 0.966 1.00 0.86 H new ATOM 0 HB3 LEU A 26 -2.008 5.149 -0.096 1.00 0.86 H new ATOM 0 HG LEU A 26 -0.209 4.739 1.478 1.00 0.54 H new ATOM 0 HD11 LEU A 26 -0.386 3.382 3.478 1.00 2.18 H new ATOM 0 HD12 LEU A 26 -1.243 4.936 3.619 1.00 2.18 H new ATOM 0 HD13 LEU A 26 -2.161 3.435 3.355 1.00 2.18 H new ATOM 0 HD21 LEU A 26 -0.316 2.189 1.359 1.00 2.39 H new ATOM 0 HD22 LEU A 26 -2.068 2.309 1.068 1.00 2.39 H new ATOM 0 HD23 LEU A 26 -0.920 2.932 -0.141 1.00 2.39 H new ATOM 382 N THR A 27 -4.253 7.503 0.345 1.00 0.74 N ATOM 383 CA THR A 27 -4.738 8.570 -0.528 1.00 0.80 C ATOM 384 C THR A 27 -4.674 9.944 0.175 1.00 1.01 C ATOM 385 O THR A 27 -5.699 10.586 0.391 1.00 2.36 O ATOM 386 CB THR A 27 -6.146 8.187 -1.007 1.00 0.80 C ATOM 387 OG1 THR A 27 -6.134 6.847 -1.459 1.00 1.39 O ATOM 388 CG2 THR A 27 -6.648 9.061 -2.160 1.00 1.51 C ATOM 0 H THR A 27 -4.983 6.876 0.684 1.00 0.74 H new ATOM 0 HA THR A 27 -4.096 8.676 -1.403 1.00 0.80 H new ATOM 0 HB THR A 27 -6.814 8.329 -0.157 1.00 0.80 H new ATOM 0 HG1 THR A 27 -6.239 6.243 -0.694 1.00 1.39 H new ATOM 0 HG21 THR A 27 -7.648 8.739 -2.452 1.00 1.51 H new ATOM 0 HG22 THR A 27 -6.681 10.102 -1.840 1.00 1.51 H new ATOM 0 HG23 THR A 27 -5.973 8.964 -3.010 1.00 1.51 H new ATOM 396 N LYS A 28 -3.469 10.393 0.553 1.00 0.75 N ATOM 397 CA LYS A 28 -3.191 11.623 1.283 1.00 0.65 C ATOM 398 C LYS A 28 -1.811 12.161 0.864 1.00 0.60 C ATOM 399 O LYS A 28 -1.727 13.200 0.215 1.00 1.04 O ATOM 400 CB LYS A 28 -3.249 11.388 2.809 1.00 0.73 C ATOM 401 CG LYS A 28 -4.552 10.762 3.339 1.00 1.58 C ATOM 402 CD LYS A 28 -5.811 11.637 3.235 1.00 3.04 C ATOM 403 CE LYS A 28 -6.082 12.477 4.491 1.00 3.69 C ATOM 404 NZ LYS A 28 -4.974 13.399 4.802 1.00 4.02 N ATOM 0 H LYS A 28 -2.618 9.872 0.342 1.00 0.75 H new ATOM 0 HA LYS A 28 -3.954 12.362 1.038 1.00 0.65 H new ATOM 0 HB2 LYS A 28 -2.417 10.743 3.091 1.00 0.73 H new ATOM 0 HB3 LYS A 28 -3.096 12.343 3.311 1.00 0.73 H new ATOM 0 HG2 LYS A 28 -4.733 9.834 2.796 1.00 1.58 H new ATOM 0 HG3 LYS A 28 -4.404 10.496 4.386 1.00 1.58 H new ATOM 0 HD2 LYS A 28 -5.711 12.303 2.378 1.00 3.04 H new ATOM 0 HD3 LYS A 28 -6.673 10.998 3.043 1.00 3.04 H new ATOM 0 HE2 LYS A 28 -6.999 13.050 4.351 1.00 3.69 H new ATOM 0 HE3 LYS A 28 -6.248 11.813 5.340 1.00 3.69 H new ATOM 0 HZ1 LYS A 28 -5.276 14.069 5.538 1.00 4.02 H new ATOM 0 HZ2 LYS A 28 -4.156 12.856 5.144 1.00 4.02 H new ATOM 0 HZ3 LYS A 28 -4.708 13.924 3.944 1.00 4.02 H new ATOM 418 N HIS A 29 -0.728 11.475 1.254 1.00 0.75 N ATOM 419 CA HIS A 29 0.641 11.896 0.959 1.00 0.93 C ATOM 420 C HIS A 29 0.919 11.904 -0.555 1.00 1.15 C ATOM 421 O HIS A 29 0.916 10.867 -1.214 1.00 2.30 O ATOM 422 CB HIS A 29 1.690 11.155 1.817 1.00 1.86 C ATOM 423 CG HIS A 29 1.759 9.639 1.803 1.00 0.62 C ATOM 424 ND1 HIS A 29 2.759 8.889 2.385 1.00 1.16 N ATOM 425 CD2 HIS A 29 0.817 8.753 1.358 1.00 0.85 C ATOM 426 CE1 HIS A 29 2.431 7.593 2.252 1.00 1.48 C ATOM 427 NE2 HIS A 29 1.249 7.457 1.636 1.00 1.51 N ATOM 0 H HIS A 29 -0.782 10.607 1.787 1.00 0.75 H new ATOM 0 HA HIS A 29 0.745 12.936 1.268 1.00 0.93 H new ATOM 0 HB2 HIS A 29 2.671 11.525 1.518 1.00 1.86 H new ATOM 0 HB3 HIS A 29 1.535 11.461 2.852 1.00 1.86 H new ATOM 0 HD1 HIS A 29 3.598 9.253 2.836 1.00 1.16 H new ATOM 0 HD2 HIS A 29 -0.111 9.015 0.871 1.00 0.85 H new ATOM 0 HE1 HIS A 29 3.040 6.770 2.596 1.00 1.48 H new ATOM 435 N ARG A 30 1.108 13.104 -1.114 1.00 1.57 N ATOM 436 CA ARG A 30 0.822 13.435 -2.508 1.00 1.39 C ATOM 437 C ARG A 30 1.862 12.958 -3.537 1.00 1.37 C ATOM 438 O ARG A 30 2.238 13.737 -4.410 1.00 1.93 O ATOM 439 CB ARG A 30 0.616 14.952 -2.642 1.00 1.31 C ATOM 440 CG ARG A 30 -0.535 15.514 -1.797 1.00 2.12 C ATOM 441 CD ARG A 30 -0.676 17.034 -1.979 1.00 2.47 C ATOM 442 NE ARG A 30 -0.971 17.413 -3.375 1.00 3.21 N ATOM 443 CZ ARG A 30 -0.078 17.780 -4.315 1.00 4.13 C ATOM 444 NH1 ARG A 30 1.231 17.793 -4.042 1.00 4.35 N ATOM 445 NH2 ARG A 30 -0.502 18.122 -5.537 1.00 5.59 N ATOM 0 H ARG A 30 1.477 13.896 -0.588 1.00 1.57 H new ATOM 0 HA ARG A 30 -0.085 12.881 -2.752 1.00 1.39 H new ATOM 0 HB2 ARG A 30 1.539 15.458 -2.358 1.00 1.31 H new ATOM 0 HB3 ARG A 30 0.431 15.190 -3.690 1.00 1.31 H new ATOM 0 HG2 ARG A 30 -1.467 15.025 -2.078 1.00 2.12 H new ATOM 0 HG3 ARG A 30 -0.361 15.287 -0.745 1.00 2.12 H new ATOM 0 HD2 ARG A 30 -1.471 17.402 -1.331 1.00 2.47 H new ATOM 0 HD3 ARG A 30 0.246 17.521 -1.661 1.00 2.47 H new ATOM 0 HE ARG A 30 -1.951 17.395 -3.657 1.00 3.21 H new ATOM 0 HH11 ARG A 30 1.561 17.524 -3.115 1.00 4.35 H new ATOM 0 HH12 ARG A 30 1.899 18.072 -4.760 1.00 4.35 H new ATOM 0 HH21 ARG A 30 -1.498 18.104 -5.755 1.00 5.59 H new ATOM 0 HH22 ARG A 30 0.171 18.400 -6.251 1.00 5.59 H new ATOM 459 N GLY A 31 2.307 11.702 -3.472 1.00 0.91 N ATOM 460 CA GLY A 31 3.034 11.069 -4.577 1.00 0.83 C ATOM 461 C GLY A 31 2.500 9.678 -4.927 1.00 0.74 C ATOM 462 O GLY A 31 3.051 8.991 -5.786 1.00 0.83 O ATOM 0 H GLY A 31 2.176 11.098 -2.660 1.00 0.91 H new ATOM 0 HA2 GLY A 31 2.972 11.708 -5.458 1.00 0.83 H new ATOM 0 HA3 GLY A 31 4.089 10.991 -4.313 1.00 0.83 H new ATOM 466 N ILE A 32 1.436 9.263 -4.241 1.00 0.79 N ATOM 467 CA ILE A 32 0.744 8.000 -4.418 1.00 0.77 C ATOM 468 C ILE A 32 -0.416 8.255 -5.388 1.00 0.73 C ATOM 469 O ILE A 32 -1.304 9.057 -5.103 1.00 0.85 O ATOM 470 CB ILE A 32 0.349 7.519 -3.010 1.00 0.98 C ATOM 471 CG1 ILE A 32 -0.141 6.074 -2.868 1.00 1.43 C ATOM 472 CG2 ILE A 32 -0.612 8.460 -2.285 1.00 2.44 C ATOM 473 CD1 ILE A 32 -1.325 5.708 -3.759 1.00 2.81 C ATOM 0 H ILE A 32 1.016 9.835 -3.508 1.00 0.79 H new ATOM 0 HA ILE A 32 1.336 7.201 -4.864 1.00 0.77 H new ATOM 0 HB ILE A 32 1.323 7.540 -2.521 1.00 0.98 H new ATOM 0 HG12 ILE A 32 0.686 5.401 -3.093 1.00 1.43 H new ATOM 0 HG13 ILE A 32 -0.419 5.900 -1.829 1.00 1.43 H new ATOM 0 HG21 ILE A 32 -0.844 8.055 -1.300 1.00 2.44 H new ATOM 0 HG22 ILE A 32 -0.147 9.440 -2.174 1.00 2.44 H new ATOM 0 HG23 ILE A 32 -1.531 8.558 -2.863 1.00 2.44 H new ATOM 0 HD11 ILE A 32 -1.600 4.667 -3.589 1.00 2.81 H new ATOM 0 HD12 ILE A 32 -2.172 6.351 -3.521 1.00 2.81 H new ATOM 0 HD13 ILE A 32 -1.049 5.844 -4.805 1.00 2.81 H new ATOM 485 N LEU A 33 -0.377 7.624 -6.564 1.00 0.71 N ATOM 486 CA LEU A 33 -1.319 7.869 -7.647 1.00 0.78 C ATOM 487 C LEU A 33 -2.568 7.021 -7.470 1.00 0.73 C ATOM 488 O LEU A 33 -3.676 7.505 -7.690 1.00 0.83 O ATOM 489 CB LEU A 33 -0.660 7.555 -8.999 1.00 0.88 C ATOM 490 CG LEU A 33 0.442 8.554 -9.389 1.00 0.91 C ATOM 491 CD1 LEU A 33 1.233 7.973 -10.564 1.00 1.52 C ATOM 492 CD2 LEU A 33 -0.152 9.909 -9.798 1.00 1.25 C ATOM 0 H LEU A 33 0.324 6.918 -6.789 1.00 0.71 H new ATOM 0 HA LEU A 33 -1.606 8.920 -7.625 1.00 0.78 H new ATOM 0 HB2 LEU A 33 -0.235 6.552 -8.963 1.00 0.88 H new ATOM 0 HB3 LEU A 33 -1.425 7.549 -9.775 1.00 0.88 H new ATOM 0 HG LEU A 33 1.090 8.716 -8.528 1.00 0.91 H new ATOM 0 HD11 LEU A 33 2.019 8.670 -10.853 1.00 1.52 H new ATOM 0 HD12 LEU A 33 1.680 7.024 -10.268 1.00 1.52 H new ATOM 0 HD13 LEU A 33 0.563 7.811 -11.409 1.00 1.52 H new ATOM 0 HD21 LEU A 33 0.653 10.593 -10.068 1.00 1.25 H new ATOM 0 HD22 LEU A 33 -0.814 9.773 -10.653 1.00 1.25 H new ATOM 0 HD23 LEU A 33 -0.717 10.325 -8.964 1.00 1.25 H new ATOM 504 N TYR A 34 -2.396 5.746 -7.117 1.00 0.63 N ATOM 505 CA TYR A 34 -3.503 4.817 -7.026 1.00 0.64 C ATOM 506 C TYR A 34 -3.260 3.834 -5.891 1.00 0.50 C ATOM 507 O TYR A 34 -2.113 3.482 -5.636 1.00 0.47 O ATOM 508 CB TYR A 34 -3.634 4.094 -8.367 1.00 0.88 C ATOM 509 CG TYR A 34 -4.981 3.442 -8.536 1.00 0.98 C ATOM 510 CD1 TYR A 34 -6.111 4.264 -8.671 1.00 2.17 C ATOM 511 CD2 TYR A 34 -5.130 2.051 -8.405 1.00 2.08 C ATOM 512 CE1 TYR A 34 -7.393 3.703 -8.634 1.00 2.31 C ATOM 513 CE2 TYR A 34 -6.415 1.485 -8.429 1.00 2.15 C ATOM 514 CZ TYR A 34 -7.549 2.312 -8.513 1.00 1.38 C ATOM 515 OH TYR A 34 -8.799 1.771 -8.504 1.00 1.71 O ATOM 0 H TYR A 34 -1.489 5.339 -6.889 1.00 0.63 H new ATOM 0 HA TYR A 34 -4.432 5.346 -6.812 1.00 0.64 H new ATOM 0 HB2 TYR A 34 -3.473 4.805 -9.178 1.00 0.88 H new ATOM 0 HB3 TYR A 34 -2.854 3.337 -8.447 1.00 0.88 H new ATOM 0 HD1 TYR A 34 -5.991 5.329 -8.803 1.00 2.17 H new ATOM 0 HD2 TYR A 34 -4.261 1.421 -8.287 1.00 2.08 H new ATOM 0 HE1 TYR A 34 -8.263 4.340 -8.699 1.00 2.31 H new ATOM 0 HE2 TYR A 34 -6.532 0.412 -8.383 1.00 2.15 H new ATOM 0 HH TYR A 34 -8.733 0.797 -8.415 1.00 1.71 H new ATOM 525 N CYS A 35 -4.328 3.393 -5.226 1.00 0.57 N ATOM 526 CA CYS A 35 -4.306 2.419 -4.146 1.00 0.57 C ATOM 527 C CYS A 35 -5.427 1.422 -4.409 1.00 0.76 C ATOM 528 O CYS A 35 -6.526 1.808 -4.806 1.00 1.61 O ATOM 529 CB CYS A 35 -4.454 3.110 -2.779 1.00 0.69 C ATOM 530 SG CYS A 35 -6.071 3.909 -2.606 1.00 3.21 S ATOM 0 H CYS A 35 -5.270 3.722 -5.438 1.00 0.57 H new ATOM 0 HA CYS A 35 -3.350 1.896 -4.116 1.00 0.57 H new ATOM 0 HB2 CYS A 35 -4.323 2.376 -1.984 1.00 0.69 H new ATOM 0 HB3 CYS A 35 -3.666 3.853 -2.659 1.00 0.69 H new ATOM 0 HG CYS A 35 -5.910 5.127 -2.181 1.00 3.21 H new ATOM 536 N SER A 36 -5.128 0.133 -4.259 1.00 0.48 N ATOM 537 CA SER A 36 -6.114 -0.930 -4.246 1.00 0.50 C ATOM 538 C SER A 36 -5.550 -2.050 -3.376 1.00 0.43 C ATOM 539 O SER A 36 -4.612 -2.740 -3.793 1.00 0.53 O ATOM 540 CB SER A 36 -6.419 -1.385 -5.675 1.00 0.69 C ATOM 541 OG SER A 36 -7.460 -2.342 -5.690 1.00 1.67 O ATOM 0 H SER A 36 -4.172 -0.202 -4.141 1.00 0.48 H new ATOM 0 HA SER A 36 -7.065 -0.597 -3.829 1.00 0.50 H new ATOM 0 HB2 SER A 36 -6.702 -0.525 -6.282 1.00 0.69 H new ATOM 0 HB3 SER A 36 -5.522 -1.811 -6.124 1.00 0.69 H new ATOM 0 HG SER A 36 -7.639 -2.617 -6.614 1.00 1.67 H new ATOM 547 N VAL A 37 -6.066 -2.192 -2.152 1.00 0.40 N ATOM 548 CA VAL A 37 -5.602 -3.207 -1.224 1.00 0.42 C ATOM 549 C VAL A 37 -6.449 -4.475 -1.347 1.00 0.57 C ATOM 550 O VAL A 37 -7.445 -4.695 -0.658 1.00 0.78 O ATOM 551 CB VAL A 37 -5.326 -2.633 0.177 1.00 0.53 C ATOM 552 CG1 VAL A 37 -6.551 -2.418 1.055 1.00 1.10 C ATOM 553 CG2 VAL A 37 -4.347 -3.550 0.907 1.00 1.79 C ATOM 0 H VAL A 37 -6.815 -1.605 -1.785 1.00 0.40 H new ATOM 0 HA VAL A 37 -4.606 -3.556 -1.497 1.00 0.42 H new ATOM 0 HB VAL A 37 -4.916 -1.638 0.004 1.00 0.53 H new ATOM 0 HG11 VAL A 37 -6.242 -2.011 2.018 1.00 1.10 H new ATOM 0 HG12 VAL A 37 -7.230 -1.719 0.567 1.00 1.10 H new ATOM 0 HG13 VAL A 37 -7.059 -3.370 1.210 1.00 1.10 H new ATOM 0 HG21 VAL A 37 -4.146 -3.150 1.901 1.00 1.79 H new ATOM 0 HG22 VAL A 37 -4.780 -4.546 0.997 1.00 1.79 H new ATOM 0 HG23 VAL A 37 -3.415 -3.609 0.344 1.00 1.79 H new ATOM 563 N ALA A 38 -6.011 -5.347 -2.256 1.00 0.71 N ATOM 564 CA ALA A 38 -6.660 -6.594 -2.577 1.00 0.94 C ATOM 565 C ALA A 38 -6.321 -7.610 -1.488 1.00 0.95 C ATOM 566 O ALA A 38 -5.462 -8.481 -1.663 1.00 0.94 O ATOM 567 CB ALA A 38 -6.213 -7.050 -3.968 1.00 1.14 C ATOM 0 H ALA A 38 -5.164 -5.188 -2.802 1.00 0.71 H new ATOM 0 HA ALA A 38 -7.744 -6.483 -2.607 1.00 0.94 H new ATOM 0 HB1 ALA A 38 -6.701 -7.993 -4.216 1.00 1.14 H new ATOM 0 HB2 ALA A 38 -6.488 -6.295 -4.704 1.00 1.14 H new ATOM 0 HB3 ALA A 38 -5.132 -7.188 -3.976 1.00 1.14 H new ATOM 573 N LEU A 39 -7.053 -7.497 -0.375 1.00 0.98 N ATOM 574 CA LEU A 39 -7.150 -8.471 0.707 1.00 0.94 C ATOM 575 C LEU A 39 -7.261 -9.894 0.162 1.00 0.84 C ATOM 576 O LEU A 39 -6.640 -10.805 0.700 1.00 0.79 O ATOM 577 CB LEU A 39 -8.352 -8.112 1.595 1.00 1.04 C ATOM 578 CG LEU A 39 -8.529 -9.040 2.811 1.00 1.14 C ATOM 579 CD1 LEU A 39 -9.120 -8.250 3.985 1.00 1.70 C ATOM 580 CD2 LEU A 39 -9.476 -10.214 2.521 1.00 1.69 C ATOM 0 H LEU A 39 -7.626 -6.672 -0.199 1.00 0.98 H new ATOM 0 HA LEU A 39 -6.241 -8.436 1.307 1.00 0.94 H new ATOM 0 HB2 LEU A 39 -8.238 -7.087 1.947 1.00 1.04 H new ATOM 0 HB3 LEU A 39 -9.259 -8.143 0.992 1.00 1.04 H new ATOM 0 HG LEU A 39 -7.541 -9.434 3.048 1.00 1.14 H new ATOM 0 HD11 LEU A 39 -9.243 -8.911 4.843 1.00 1.70 H new ATOM 0 HD12 LEU A 39 -8.448 -7.434 4.249 1.00 1.70 H new ATOM 0 HD13 LEU A 39 -10.090 -7.843 3.698 1.00 1.70 H new ATOM 0 HD21 LEU A 39 -9.566 -10.837 3.411 1.00 1.69 H new ATOM 0 HD22 LEU A 39 -10.458 -9.830 2.246 1.00 1.69 H new ATOM 0 HD23 LEU A 39 -9.077 -10.809 1.700 1.00 1.69 H new ATOM 592 N ALA A 40 -8.008 -10.084 -0.931 1.00 0.85 N ATOM 593 CA ALA A 40 -8.159 -11.377 -1.594 1.00 0.87 C ATOM 594 C ALA A 40 -6.805 -12.024 -1.910 1.00 0.86 C ATOM 595 O ALA A 40 -6.667 -13.242 -1.854 1.00 0.92 O ATOM 596 CB ALA A 40 -8.973 -11.194 -2.878 1.00 0.91 C ATOM 0 H ALA A 40 -8.530 -9.333 -1.383 1.00 0.85 H new ATOM 0 HA ALA A 40 -8.683 -12.048 -0.913 1.00 0.87 H new ATOM 0 HB1 ALA A 40 -9.088 -12.157 -3.376 1.00 0.91 H new ATOM 0 HB2 ALA A 40 -9.956 -10.793 -2.631 1.00 0.91 H new ATOM 0 HB3 ALA A 40 -8.455 -10.502 -3.542 1.00 0.91 H new ATOM 602 N THR A 41 -5.810 -11.201 -2.246 1.00 0.84 N ATOM 603 CA THR A 41 -4.441 -11.604 -2.533 1.00 0.84 C ATOM 604 C THR A 41 -3.493 -11.170 -1.409 1.00 0.81 C ATOM 605 O THR A 41 -2.278 -11.268 -1.560 1.00 0.89 O ATOM 606 CB THR A 41 -4.038 -10.993 -3.884 1.00 0.93 C ATOM 607 OG1 THR A 41 -4.518 -9.665 -3.997 1.00 1.82 O ATOM 608 CG2 THR A 41 -4.643 -11.797 -5.038 1.00 2.20 C ATOM 0 H THR A 41 -5.947 -10.194 -2.328 1.00 0.84 H new ATOM 0 HA THR A 41 -4.373 -12.690 -2.591 1.00 0.84 H new ATOM 0 HB THR A 41 -2.949 -11.009 -3.934 1.00 0.93 H new ATOM 0 HG1 THR A 41 -4.674 -9.296 -3.103 1.00 1.82 H new ATOM 0 HG21 THR A 41 -4.347 -11.350 -5.987 1.00 2.20 H new ATOM 0 HG22 THR A 41 -4.283 -12.825 -4.993 1.00 2.20 H new ATOM 0 HG23 THR A 41 -5.730 -11.789 -4.956 1.00 2.20 H new ATOM 616 N ASN A 42 -4.044 -10.672 -0.295 1.00 0.76 N ATOM 617 CA ASN A 42 -3.320 -10.045 0.801 1.00 0.80 C ATOM 618 C ASN A 42 -2.255 -9.090 0.259 1.00 0.71 C ATOM 619 O ASN A 42 -1.110 -9.099 0.706 1.00 0.75 O ATOM 620 CB ASN A 42 -2.780 -11.133 1.748 1.00 1.03 C ATOM 621 CG ASN A 42 -3.565 -11.189 3.051 1.00 1.17 C ATOM 622 OD1 ASN A 42 -4.318 -12.126 3.294 1.00 2.09 O ATOM 623 ND2 ASN A 42 -3.381 -10.199 3.914 1.00 1.40 N ATOM 0 H ASN A 42 -5.051 -10.700 -0.133 1.00 0.76 H new ATOM 0 HA ASN A 42 -3.986 -9.423 1.398 1.00 0.80 H new ATOM 0 HB2 ASN A 42 -2.828 -12.103 1.253 1.00 1.03 H new ATOM 0 HB3 ASN A 42 -1.730 -10.938 1.965 1.00 1.03 H new ATOM 0 HD21 ASN A 42 -3.872 -10.204 4.808 1.00 1.40 H new ATOM 0 HD22 ASN A 42 -2.748 -9.433 3.684 1.00 1.40 H new ATOM 630 N LYS A 43 -2.636 -8.271 -0.729 1.00 0.63 N ATOM 631 CA LYS A 43 -1.700 -7.456 -1.490 1.00 0.58 C ATOM 632 C LYS A 43 -2.219 -6.029 -1.608 1.00 0.52 C ATOM 633 O LYS A 43 -3.398 -5.817 -1.878 1.00 0.53 O ATOM 634 CB LYS A 43 -1.429 -8.127 -2.850 1.00 0.58 C ATOM 635 CG LYS A 43 -0.838 -7.219 -3.946 1.00 0.67 C ATOM 636 CD LYS A 43 -1.929 -6.606 -4.838 1.00 0.86 C ATOM 637 CE LYS A 43 -2.501 -7.583 -5.876 1.00 0.79 C ATOM 638 NZ LYS A 43 -1.595 -7.773 -7.026 1.00 1.12 N ATOM 0 H LYS A 43 -3.608 -8.159 -1.019 1.00 0.63 H new ATOM 0 HA LYS A 43 -0.744 -7.387 -0.972 1.00 0.58 H new ATOM 0 HB2 LYS A 43 -0.747 -8.962 -2.691 1.00 0.58 H new ATOM 0 HB3 LYS A 43 -2.365 -8.546 -3.219 1.00 0.58 H new ATOM 0 HG2 LYS A 43 -0.259 -6.421 -3.482 1.00 0.67 H new ATOM 0 HG3 LYS A 43 -0.149 -7.796 -4.562 1.00 0.67 H new ATOM 0 HD2 LYS A 43 -2.741 -6.244 -4.207 1.00 0.86 H new ATOM 0 HD3 LYS A 43 -1.518 -5.740 -5.356 1.00 0.86 H new ATOM 0 HE2 LYS A 43 -2.688 -8.546 -5.401 1.00 0.79 H new ATOM 0 HE3 LYS A 43 -3.462 -7.211 -6.231 1.00 0.79 H new ATOM 0 HZ1 LYS A 43 -2.065 -8.358 -7.745 1.00 1.12 H new ATOM 0 HZ2 LYS A 43 -1.355 -6.848 -7.435 1.00 1.12 H new ATOM 0 HZ3 LYS A 43 -0.726 -8.247 -6.708 1.00 1.12 H new ATOM 652 N ALA A 44 -1.322 -5.055 -1.446 1.00 0.51 N ATOM 653 CA ALA A 44 -1.567 -3.667 -1.777 1.00 0.49 C ATOM 654 C ALA A 44 -0.961 -3.411 -3.144 1.00 0.46 C ATOM 655 O ALA A 44 0.261 -3.390 -3.268 1.00 0.49 O ATOM 656 CB ALA A 44 -1.000 -2.745 -0.692 1.00 0.56 C ATOM 0 H ALA A 44 -0.388 -5.222 -1.072 1.00 0.51 H new ATOM 0 HA ALA A 44 -2.635 -3.453 -1.817 1.00 0.49 H new ATOM 0 HB1 ALA A 44 -1.194 -1.706 -0.959 1.00 0.56 H new ATOM 0 HB2 ALA A 44 -1.477 -2.970 0.262 1.00 0.56 H new ATOM 0 HB3 ALA A 44 0.075 -2.903 -0.606 1.00 0.56 H new ATOM 662 N HIS A 45 -1.818 -3.252 -4.158 1.00 0.46 N ATOM 663 CA HIS A 45 -1.424 -2.652 -5.418 1.00 0.47 C ATOM 664 C HIS A 45 -1.539 -1.153 -5.192 1.00 0.46 C ATOM 665 O HIS A 45 -2.628 -0.584 -5.276 1.00 0.49 O ATOM 666 CB HIS A 45 -2.325 -3.130 -6.565 1.00 0.53 C ATOM 667 CG HIS A 45 -1.805 -2.772 -7.931 1.00 0.63 C ATOM 668 ND1 HIS A 45 -1.427 -3.643 -8.927 1.00 0.76 N ATOM 669 CD2 HIS A 45 -1.602 -1.507 -8.396 1.00 0.64 C ATOM 670 CE1 HIS A 45 -1.018 -2.908 -9.974 1.00 0.80 C ATOM 671 NE2 HIS A 45 -1.114 -1.595 -9.703 1.00 0.75 N ATOM 0 H HIS A 45 -2.797 -3.537 -4.120 1.00 0.46 H new ATOM 0 HA HIS A 45 -0.413 -2.934 -5.711 1.00 0.47 H new ATOM 0 HB2 HIS A 45 -2.437 -4.212 -6.501 1.00 0.53 H new ATOM 0 HB3 HIS A 45 -3.318 -2.699 -6.439 1.00 0.53 H new ATOM 0 HD1 HIS A 45 -1.453 -4.662 -8.879 1.00 0.76 H new ATOM 0 HD2 HIS A 45 -1.786 -0.594 -7.849 1.00 0.64 H new ATOM 0 HE1 HIS A 45 -0.660 -3.317 -10.908 1.00 0.80 H new ATOM 679 N ILE A 46 -0.414 -0.519 -4.883 1.00 0.56 N ATOM 680 CA ILE A 46 -0.287 0.916 -5.007 1.00 0.45 C ATOM 681 C ILE A 46 0.311 1.181 -6.386 1.00 0.45 C ATOM 682 O ILE A 46 1.011 0.330 -6.939 1.00 0.78 O ATOM 683 CB ILE A 46 0.545 1.482 -3.840 1.00 0.60 C ATOM 684 CG1 ILE A 46 -0.348 1.759 -2.621 1.00 1.20 C ATOM 685 CG2 ILE A 46 1.262 2.791 -4.204 1.00 0.63 C ATOM 686 CD1 ILE A 46 -0.956 0.491 -2.022 1.00 1.76 C ATOM 0 H ILE A 46 0.426 -0.987 -4.543 1.00 0.56 H new ATOM 0 HA ILE A 46 -1.246 1.429 -4.938 1.00 0.45 H new ATOM 0 HB ILE A 46 1.292 0.722 -3.611 1.00 0.60 H new ATOM 0 HG12 ILE A 46 0.239 2.269 -1.857 1.00 1.20 H new ATOM 0 HG13 ILE A 46 -1.150 2.437 -2.913 1.00 1.20 H new ATOM 0 HG21 ILE A 46 1.833 3.144 -3.345 1.00 0.63 H new ATOM 0 HG22 ILE A 46 1.938 2.615 -5.041 1.00 0.63 H new ATOM 0 HG23 ILE A 46 0.525 3.544 -4.484 1.00 0.63 H new ATOM 0 HD11 ILE A 46 -1.576 0.754 -1.165 1.00 1.76 H new ATOM 0 HD12 ILE A 46 -1.568 -0.009 -2.773 1.00 1.76 H new ATOM 0 HD13 ILE A 46 -0.158 -0.178 -1.701 1.00 1.76 H new ATOM 698 N LYS A 47 0.049 2.363 -6.940 1.00 0.54 N ATOM 699 CA LYS A 47 0.863 2.930 -7.995 1.00 0.67 C ATOM 700 C LYS A 47 1.238 4.353 -7.575 1.00 0.55 C ATOM 701 O LYS A 47 0.439 5.007 -6.898 1.00 0.65 O ATOM 702 CB LYS A 47 0.132 2.915 -9.335 1.00 0.89 C ATOM 703 CG LYS A 47 -0.569 1.591 -9.631 1.00 0.84 C ATOM 704 CD LYS A 47 -0.930 1.465 -11.116 1.00 0.96 C ATOM 705 CE LYS A 47 -1.872 2.556 -11.648 1.00 1.77 C ATOM 706 NZ LYS A 47 -1.139 3.728 -12.167 1.00 2.98 N ATOM 0 H LYS A 47 -0.738 2.951 -6.664 1.00 0.54 H new ATOM 0 HA LYS A 47 1.763 2.332 -8.137 1.00 0.67 H new ATOM 0 HB2 LYS A 47 -0.605 3.718 -9.347 1.00 0.89 H new ATOM 0 HB3 LYS A 47 0.846 3.125 -10.132 1.00 0.89 H new ATOM 0 HG2 LYS A 47 0.078 0.763 -9.341 1.00 0.84 H new ATOM 0 HG3 LYS A 47 -1.474 1.515 -9.028 1.00 0.84 H new ATOM 0 HD2 LYS A 47 -0.011 1.482 -11.701 1.00 0.96 H new ATOM 0 HD3 LYS A 47 -1.394 0.493 -11.281 1.00 0.96 H new ATOM 0 HE2 LYS A 47 -2.495 2.140 -12.440 1.00 1.77 H new ATOM 0 HE3 LYS A 47 -2.542 2.874 -10.850 1.00 1.77 H new ATOM 0 HZ1 LYS A 47 -1.719 4.212 -12.881 1.00 2.98 H new ATOM 0 HZ2 LYS A 47 -0.934 4.383 -11.386 1.00 2.98 H new ATOM 0 HZ3 LYS A 47 -0.247 3.415 -12.600 1.00 2.98 H new ATOM 720 N TYR A 48 2.441 4.821 -7.918 1.00 0.68 N ATOM 721 CA TYR A 48 3.032 6.019 -7.339 1.00 0.66 C ATOM 722 C TYR A 48 4.144 6.581 -8.229 1.00 0.80 C ATOM 723 O TYR A 48 4.559 5.931 -9.191 1.00 1.08 O ATOM 724 CB TYR A 48 3.579 5.693 -5.935 1.00 0.72 C ATOM 725 CG TYR A 48 4.895 4.931 -5.930 1.00 0.80 C ATOM 726 CD1 TYR A 48 4.973 3.640 -6.484 1.00 1.44 C ATOM 727 CD2 TYR A 48 6.064 5.547 -5.447 1.00 1.98 C ATOM 728 CE1 TYR A 48 6.214 2.991 -6.594 1.00 1.55 C ATOM 729 CE2 TYR A 48 7.282 4.848 -5.447 1.00 2.03 C ATOM 730 CZ TYR A 48 7.361 3.578 -6.039 1.00 1.10 C ATOM 731 OH TYR A 48 8.551 2.913 -6.065 1.00 1.26 O ATOM 0 H TYR A 48 3.035 4.370 -8.614 1.00 0.68 H new ATOM 0 HA TYR A 48 2.259 6.783 -7.261 1.00 0.66 H new ATOM 0 HB2 TYR A 48 3.712 6.625 -5.386 1.00 0.72 H new ATOM 0 HB3 TYR A 48 2.834 5.108 -5.396 1.00 0.72 H new ATOM 0 HD1 TYR A 48 4.075 3.146 -6.826 1.00 1.44 H new ATOM 0 HD2 TYR A 48 6.025 6.560 -5.075 1.00 1.98 H new ATOM 0 HE1 TYR A 48 6.285 2.042 -7.105 1.00 1.55 H new ATOM 0 HE2 TYR A 48 8.157 5.287 -4.992 1.00 2.03 H new ATOM 0 HH TYR A 48 8.883 2.873 -6.986 1.00 1.26 H new ATOM 741 N ASP A 49 4.641 7.767 -7.862 1.00 0.83 N ATOM 742 CA ASP A 49 5.709 8.480 -8.553 1.00 1.14 C ATOM 743 C ASP A 49 7.012 8.389 -7.740 1.00 0.90 C ATOM 744 O ASP A 49 7.163 9.139 -6.771 1.00 1.02 O ATOM 745 CB ASP A 49 5.295 9.948 -8.712 1.00 1.66 C ATOM 746 CG ASP A 49 4.133 10.134 -9.675 1.00 2.57 C ATOM 747 OD1 ASP A 49 4.316 9.780 -10.859 1.00 3.02 O ATOM 748 OD2 ASP A 49 3.086 10.630 -9.208 1.00 3.91 O ATOM 0 H ASP A 49 4.295 8.271 -7.046 1.00 0.83 H new ATOM 0 HA ASP A 49 5.879 8.034 -9.533 1.00 1.14 H new ATOM 0 HB2 ASP A 49 5.020 10.350 -7.737 1.00 1.66 H new ATOM 0 HB3 ASP A 49 6.149 10.525 -9.066 1.00 1.66 H new ATOM 753 N PRO A 50 7.960 7.495 -8.090 1.00 0.78 N ATOM 754 CA PRO A 50 9.191 7.271 -7.334 1.00 0.77 C ATOM 755 C PRO A 50 10.189 8.426 -7.491 1.00 1.01 C ATOM 756 O PRO A 50 11.268 8.256 -8.056 1.00 2.35 O ATOM 757 CB PRO A 50 9.752 5.942 -7.859 1.00 0.79 C ATOM 758 CG PRO A 50 9.260 5.912 -9.302 1.00 0.90 C ATOM 759 CD PRO A 50 7.875 6.546 -9.189 1.00 0.90 C ATOM 0 HA PRO A 50 8.997 7.226 -6.262 1.00 0.77 H new ATOM 0 HB2 PRO A 50 10.840 5.912 -7.802 1.00 0.79 H new ATOM 0 HB3 PRO A 50 9.380 5.092 -7.287 1.00 0.79 H new ATOM 0 HG2 PRO A 50 9.913 6.478 -9.966 1.00 0.90 H new ATOM 0 HG3 PRO A 50 9.211 4.896 -9.694 1.00 0.90 H new ATOM 0 HD2 PRO A 50 7.598 7.046 -10.117 1.00 0.90 H new ATOM 0 HD3 PRO A 50 7.114 5.790 -8.995 1.00 0.90 H new ATOM 767 N GLU A 51 9.837 9.593 -6.951 1.00 1.02 N ATOM 768 CA GLU A 51 10.662 10.794 -6.955 1.00 1.13 C ATOM 769 C GLU A 51 10.105 11.825 -5.972 1.00 1.20 C ATOM 770 O GLU A 51 10.843 12.368 -5.152 1.00 1.61 O ATOM 771 CB GLU A 51 10.806 11.365 -8.376 1.00 1.28 C ATOM 772 CG GLU A 51 9.507 11.437 -9.191 1.00 1.61 C ATOM 773 CD GLU A 51 9.758 12.160 -10.506 1.00 2.50 C ATOM 774 OE1 GLU A 51 9.662 13.407 -10.486 1.00 3.75 O ATOM 775 OE2 GLU A 51 10.074 11.460 -11.491 1.00 2.81 O ATOM 0 H GLU A 51 8.940 9.729 -6.485 1.00 1.02 H new ATOM 0 HA GLU A 51 11.665 10.529 -6.621 1.00 1.13 H new ATOM 0 HB2 GLU A 51 11.227 12.368 -8.305 1.00 1.28 H new ATOM 0 HB3 GLU A 51 11.525 10.755 -8.923 1.00 1.28 H new ATOM 0 HG2 GLU A 51 9.133 10.432 -9.385 1.00 1.61 H new ATOM 0 HG3 GLU A 51 8.738 11.958 -8.621 1.00 1.61 H new ATOM 782 N ILE A 52 8.795 12.073 -6.033 1.00 1.18 N ATOM 783 CA ILE A 52 8.102 12.991 -5.137 1.00 1.33 C ATOM 784 C ILE A 52 7.730 12.288 -3.838 1.00 1.21 C ATOM 785 O ILE A 52 7.446 12.939 -2.835 1.00 1.45 O ATOM 786 CB ILE A 52 6.882 13.618 -5.832 1.00 1.53 C ATOM 787 CG1 ILE A 52 5.937 12.582 -6.458 1.00 1.84 C ATOM 788 CG2 ILE A 52 7.387 14.569 -6.918 1.00 2.25 C ATOM 789 CD1 ILE A 52 4.665 13.224 -7.023 1.00 2.52 C ATOM 0 H ILE A 52 8.180 11.633 -6.718 1.00 1.18 H new ATOM 0 HA ILE A 52 8.775 13.809 -4.881 1.00 1.33 H new ATOM 0 HB ILE A 52 6.302 14.143 -5.073 1.00 1.53 H new ATOM 0 HG12 ILE A 52 6.459 12.052 -7.255 1.00 1.84 H new ATOM 0 HG13 ILE A 52 5.665 11.841 -5.707 1.00 1.84 H new ATOM 0 HG21 ILE A 52 6.537 15.026 -7.425 1.00 2.25 H new ATOM 0 HG22 ILE A 52 8.000 15.347 -6.464 1.00 2.25 H new ATOM 0 HG23 ILE A 52 7.984 14.012 -7.640 1.00 2.25 H new ATOM 0 HD11 ILE A 52 4.029 12.452 -7.455 1.00 2.52 H new ATOM 0 HD12 ILE A 52 4.127 13.732 -6.222 1.00 2.52 H new ATOM 0 HD13 ILE A 52 4.934 13.946 -7.794 1.00 2.52 H new ATOM 801 N ILE A 53 7.748 10.957 -3.855 1.00 1.00 N ATOM 802 CA ILE A 53 7.587 10.118 -2.695 1.00 0.82 C ATOM 803 C ILE A 53 8.419 8.869 -2.977 1.00 0.96 C ATOM 804 O ILE A 53 8.658 8.563 -4.147 1.00 2.35 O ATOM 805 CB ILE A 53 6.085 9.843 -2.519 1.00 0.85 C ATOM 806 CG1 ILE A 53 5.778 9.475 -1.077 1.00 0.85 C ATOM 807 CG2 ILE A 53 5.590 8.756 -3.477 1.00 1.14 C ATOM 808 CD1 ILE A 53 4.280 9.516 -0.771 1.00 1.24 C ATOM 0 H ILE A 53 7.881 10.424 -4.715 1.00 1.00 H new ATOM 0 HA ILE A 53 7.929 10.561 -1.760 1.00 0.82 H new ATOM 0 HB ILE A 53 5.549 10.760 -2.766 1.00 0.85 H new ATOM 0 HG12 ILE A 53 6.161 8.476 -0.871 1.00 0.85 H new ATOM 0 HG13 ILE A 53 6.301 10.161 -0.411 1.00 0.85 H new ATOM 0 HG21 ILE A 53 4.524 8.591 -3.321 1.00 1.14 H new ATOM 0 HG22 ILE A 53 5.761 9.072 -4.506 1.00 1.14 H new ATOM 0 HG23 ILE A 53 6.132 7.829 -3.287 1.00 1.14 H new ATOM 0 HD11 ILE A 53 4.114 9.245 0.272 1.00 1.24 H new ATOM 0 HD12 ILE A 53 3.900 10.522 -0.950 1.00 1.24 H new ATOM 0 HD13 ILE A 53 3.757 8.810 -1.417 1.00 1.24 H new ATOM 820 N GLY A 54 8.883 8.162 -1.950 1.00 0.90 N ATOM 821 CA GLY A 54 9.574 6.904 -2.133 1.00 0.66 C ATOM 822 C GLY A 54 8.586 5.751 -1.970 1.00 0.63 C ATOM 823 O GLY A 54 7.479 5.931 -1.462 1.00 0.78 O ATOM 0 H GLY A 54 8.788 8.449 -0.976 1.00 0.90 H new ATOM 0 HA2 GLY A 54 10.031 6.868 -3.122 1.00 0.66 H new ATOM 0 HA3 GLY A 54 10.381 6.811 -1.406 1.00 0.66 H new ATOM 827 N PRO A 55 8.991 4.531 -2.350 1.00 0.64 N ATOM 828 CA PRO A 55 8.270 3.332 -1.959 1.00 0.69 C ATOM 829 C PRO A 55 8.229 3.249 -0.429 1.00 0.72 C ATOM 830 O PRO A 55 7.207 2.890 0.155 1.00 0.70 O ATOM 831 CB PRO A 55 9.049 2.176 -2.594 1.00 0.76 C ATOM 832 CG PRO A 55 10.468 2.716 -2.781 1.00 0.72 C ATOM 833 CD PRO A 55 10.254 4.213 -3.000 1.00 0.65 C ATOM 0 HA PRO A 55 7.232 3.314 -2.293 1.00 0.69 H new ATOM 0 HB2 PRO A 55 9.043 1.295 -1.952 1.00 0.76 H new ATOM 0 HB3 PRO A 55 8.610 1.879 -3.547 1.00 0.76 H new ATOM 0 HG2 PRO A 55 11.089 2.523 -1.906 1.00 0.72 H new ATOM 0 HG3 PRO A 55 10.965 2.253 -3.633 1.00 0.72 H new ATOM 0 HD2 PRO A 55 11.072 4.792 -2.571 1.00 0.65 H new ATOM 0 HD3 PRO A 55 10.218 4.452 -4.063 1.00 0.65 H new ATOM 841 N ARG A 56 9.353 3.610 0.207 1.00 0.83 N ATOM 842 CA ARG A 56 9.514 3.685 1.652 1.00 1.00 C ATOM 843 C ARG A 56 8.329 4.368 2.329 1.00 0.96 C ATOM 844 O ARG A 56 7.786 3.796 3.267 1.00 0.98 O ATOM 845 CB ARG A 56 10.837 4.383 2.007 1.00 1.41 C ATOM 846 CG ARG A 56 11.973 3.386 2.280 1.00 1.85 C ATOM 847 CD ARG A 56 12.294 2.470 1.091 1.00 3.33 C ATOM 848 NE ARG A 56 13.348 1.508 1.456 1.00 4.40 N ATOM 849 CZ ARG A 56 13.747 0.471 0.702 1.00 6.07 C ATOM 850 NH1 ARG A 56 13.212 0.283 -0.509 1.00 7.03 N ATOM 851 NH2 ARG A 56 14.677 -0.373 1.163 1.00 7.23 N ATOM 0 H ARG A 56 10.202 3.866 -0.297 1.00 0.83 H new ATOM 0 HA ARG A 56 9.546 2.665 2.034 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.126 5.044 1.190 1.00 1.41 H new ATOM 0 HB3 ARG A 56 10.689 5.010 2.886 1.00 1.41 H new ATOM 0 HG2 ARG A 56 12.872 3.939 2.553 1.00 1.85 H new ATOM 0 HG3 ARG A 56 11.705 2.770 3.139 1.00 1.85 H new ATOM 0 HD2 ARG A 56 11.396 1.936 0.782 1.00 3.33 H new ATOM 0 HD3 ARG A 56 12.618 3.068 0.239 1.00 3.33 H new ATOM 0 HE ARG A 56 13.812 1.640 2.354 1.00 4.40 H new ATOM 0 HH11 ARG A 56 12.502 0.927 -0.858 1.00 7.03 H new ATOM 0 HH12 ARG A 56 13.514 -0.504 -1.083 1.00 7.03 H new ATOM 0 HH21 ARG A 56 15.083 -0.229 2.087 1.00 7.23 H new ATOM 0 HH22 ARG A 56 14.980 -1.161 0.590 1.00 7.23 H new ATOM 865 N ASP A 57 7.927 5.567 1.900 1.00 0.97 N ATOM 866 CA ASP A 57 6.855 6.297 2.563 1.00 0.96 C ATOM 867 C ASP A 57 5.587 5.447 2.614 1.00 0.84 C ATOM 868 O ASP A 57 4.994 5.272 3.678 1.00 0.86 O ATOM 869 CB ASP A 57 6.559 7.613 1.837 1.00 1.11 C ATOM 870 CG ASP A 57 7.803 8.421 1.500 1.00 1.80 C ATOM 871 OD1 ASP A 57 8.612 7.894 0.702 1.00 2.73 O ATOM 872 OD2 ASP A 57 7.909 9.550 2.019 1.00 2.82 O ATOM 0 H ASP A 57 8.330 6.049 1.097 1.00 0.97 H new ATOM 0 HA ASP A 57 7.181 6.522 3.578 1.00 0.96 H new ATOM 0 HB2 ASP A 57 6.018 7.395 0.916 1.00 1.11 H new ATOM 0 HB3 ASP A 57 5.900 8.220 2.458 1.00 1.11 H new ATOM 877 N ILE A 58 5.161 4.927 1.458 1.00 0.78 N ATOM 878 CA ILE A 58 3.963 4.104 1.366 1.00 0.75 C ATOM 879 C ILE A 58 4.123 2.886 2.275 1.00 0.74 C ATOM 880 O ILE A 58 3.287 2.658 3.149 1.00 0.68 O ATOM 881 CB ILE A 58 3.653 3.721 -0.098 1.00 0.76 C ATOM 882 CG1 ILE A 58 3.131 4.922 -0.910 1.00 0.83 C ATOM 883 CG2 ILE A 58 2.589 2.618 -0.152 1.00 0.79 C ATOM 884 CD1 ILE A 58 4.241 5.792 -1.503 1.00 1.22 C ATOM 0 H ILE A 58 5.638 5.067 0.567 1.00 0.78 H new ATOM 0 HA ILE A 58 3.100 4.674 1.710 1.00 0.75 H new ATOM 0 HB ILE A 58 4.590 3.374 -0.532 1.00 0.76 H new ATOM 0 HG12 ILE A 58 2.498 4.555 -1.718 1.00 0.83 H new ATOM 0 HG13 ILE A 58 2.503 5.538 -0.267 1.00 0.83 H new ATOM 0 HG21 ILE A 58 2.384 2.361 -1.191 1.00 0.79 H new ATOM 0 HG22 ILE A 58 2.953 1.736 0.375 1.00 0.79 H new ATOM 0 HG23 ILE A 58 1.674 2.972 0.322 1.00 0.79 H new ATOM 0 HD11 ILE A 58 3.798 6.617 -2.061 1.00 1.22 H new ATOM 0 HD12 ILE A 58 4.861 6.189 -0.699 1.00 1.22 H new ATOM 0 HD13 ILE A 58 4.856 5.191 -2.172 1.00 1.22 H new ATOM 896 N ILE A 59 5.193 2.114 2.066 1.00 0.82 N ATOM 897 CA ILE A 59 5.463 0.900 2.847 1.00 0.88 C ATOM 898 C ILE A 59 5.356 1.210 4.345 1.00 0.87 C ATOM 899 O ILE A 59 4.551 0.601 5.052 1.00 0.90 O ATOM 900 CB ILE A 59 6.838 0.316 2.466 1.00 0.96 C ATOM 901 CG1 ILE A 59 6.811 -0.202 1.017 1.00 1.07 C ATOM 902 CG2 ILE A 59 7.230 -0.836 3.405 1.00 1.09 C ATOM 903 CD1 ILE A 59 8.219 -0.356 0.440 1.00 1.57 C ATOM 0 H ILE A 59 5.896 2.311 1.353 1.00 0.82 H new ATOM 0 HA ILE A 59 4.717 0.140 2.616 1.00 0.88 H new ATOM 0 HB ILE A 59 7.575 1.113 2.560 1.00 0.96 H new ATOM 0 HG12 ILE A 59 6.298 -1.163 0.985 1.00 1.07 H new ATOM 0 HG13 ILE A 59 6.237 0.486 0.396 1.00 1.07 H new ATOM 0 HG21 ILE A 59 8.204 -1.228 3.113 1.00 1.09 H new ATOM 0 HG22 ILE A 59 7.280 -0.469 4.430 1.00 1.09 H new ATOM 0 HG23 ILE A 59 6.485 -1.629 3.339 1.00 1.09 H new ATOM 0 HD11 ILE A 59 8.154 -0.724 -0.584 1.00 1.57 H new ATOM 0 HD12 ILE A 59 8.723 0.610 0.447 1.00 1.57 H new ATOM 0 HD13 ILE A 59 8.785 -1.065 1.045 1.00 1.57 H new ATOM 915 N HIS A 60 6.135 2.195 4.796 1.00 0.86 N ATOM 916 CA HIS A 60 6.177 2.665 6.166 1.00 0.86 C ATOM 917 C HIS A 60 4.773 3.005 6.645 1.00 0.74 C ATOM 918 O HIS A 60 4.367 2.583 7.722 1.00 0.75 O ATOM 919 CB HIS A 60 7.097 3.885 6.286 1.00 0.93 C ATOM 920 CG HIS A 60 7.179 4.384 7.704 1.00 1.92 C ATOM 921 ND1 HIS A 60 6.372 5.346 8.271 1.00 3.67 N ATOM 922 CD2 HIS A 60 7.943 3.840 8.701 1.00 2.21 C ATOM 923 CE1 HIS A 60 6.665 5.391 9.583 1.00 4.97 C ATOM 924 NE2 HIS A 60 7.620 4.498 9.890 1.00 4.15 N ATOM 0 H HIS A 60 6.776 2.702 4.186 1.00 0.86 H new ATOM 0 HA HIS A 60 6.578 1.872 6.797 1.00 0.86 H new ATOM 0 HB2 HIS A 60 8.095 3.624 5.934 1.00 0.93 H new ATOM 0 HB3 HIS A 60 6.730 4.683 5.640 1.00 0.93 H new ATOM 0 HD2 HIS A 60 8.665 3.045 8.589 1.00 2.21 H new ATOM 0 HE1 HIS A 60 6.196 6.055 10.293 1.00 4.97 H new ATOM 0 HE2 HIS A 60 8.029 4.333 10.810 1.00 4.15 H new ATOM 932 N THR A 61 4.029 3.785 5.859 1.00 0.65 N ATOM 933 CA THR A 61 2.681 4.176 6.241 1.00 0.58 C ATOM 934 C THR A 61 1.813 2.935 6.450 1.00 0.58 C ATOM 935 O THR A 61 1.108 2.852 7.454 1.00 0.62 O ATOM 936 CB THR A 61 2.081 5.166 5.233 1.00 0.62 C ATOM 937 OG1 THR A 61 2.929 6.293 5.145 1.00 0.75 O ATOM 938 CG2 THR A 61 0.706 5.660 5.694 1.00 0.68 C ATOM 0 H THR A 61 4.339 4.154 4.960 1.00 0.65 H new ATOM 0 HA THR A 61 2.720 4.706 7.193 1.00 0.58 H new ATOM 0 HB THR A 61 1.981 4.657 4.274 1.00 0.62 H new ATOM 0 HG1 THR A 61 3.731 6.060 4.632 1.00 0.75 H new ATOM 0 HG21 THR A 61 0.306 6.360 4.960 1.00 0.68 H new ATOM 0 HG22 THR A 61 0.029 4.812 5.793 1.00 0.68 H new ATOM 0 HG23 THR A 61 0.803 6.161 6.657 1.00 0.68 H new ATOM 946 N ILE A 62 1.872 1.964 5.532 1.00 0.59 N ATOM 947 CA ILE A 62 1.136 0.718 5.696 1.00 0.58 C ATOM 948 C ILE A 62 1.530 0.055 7.013 1.00 0.57 C ATOM 949 O ILE A 62 0.684 -0.071 7.899 1.00 0.56 O ATOM 950 CB ILE A 62 1.291 -0.210 4.479 1.00 0.65 C ATOM 951 CG1 ILE A 62 0.619 0.458 3.273 1.00 0.69 C ATOM 952 CG2 ILE A 62 0.632 -1.579 4.723 1.00 0.71 C ATOM 953 CD1 ILE A 62 0.673 -0.425 2.027 1.00 0.97 C ATOM 0 H ILE A 62 2.420 2.022 4.674 1.00 0.59 H new ATOM 0 HA ILE A 62 0.071 0.943 5.746 1.00 0.58 H new ATOM 0 HB ILE A 62 2.354 -0.374 4.300 1.00 0.65 H new ATOM 0 HG12 ILE A 62 -0.420 0.681 3.515 1.00 0.69 H new ATOM 0 HG13 ILE A 62 1.109 1.409 3.065 1.00 0.69 H new ATOM 0 HG21 ILE A 62 0.762 -2.207 3.842 1.00 0.71 H new ATOM 0 HG22 ILE A 62 1.099 -2.059 5.583 1.00 0.71 H new ATOM 0 HG23 ILE A 62 -0.432 -1.441 4.917 1.00 0.71 H new ATOM 0 HD11 ILE A 62 0.186 0.087 1.197 1.00 0.97 H new ATOM 0 HD12 ILE A 62 1.713 -0.627 1.769 1.00 0.97 H new ATOM 0 HD13 ILE A 62 0.159 -1.366 2.225 1.00 0.97 H new ATOM 965 N GLU A 63 2.786 -0.382 7.151 1.00 0.71 N ATOM 966 CA GLU A 63 3.179 -1.139 8.335 1.00 0.85 C ATOM 967 C GLU A 63 2.828 -0.360 9.608 1.00 0.75 C ATOM 968 O GLU A 63 2.182 -0.886 10.515 1.00 0.75 O ATOM 969 CB GLU A 63 4.647 -1.595 8.261 1.00 1.10 C ATOM 970 CG GLU A 63 5.644 -0.436 8.193 1.00 1.42 C ATOM 971 CD GLU A 63 7.079 -0.903 7.999 1.00 1.88 C ATOM 972 OE1 GLU A 63 7.570 -1.605 8.907 1.00 2.46 O ATOM 973 OE2 GLU A 63 7.666 -0.521 6.963 1.00 2.92 O ATOM 0 H GLU A 63 3.531 -0.227 6.472 1.00 0.71 H new ATOM 0 HA GLU A 63 2.603 -2.063 8.372 1.00 0.85 H new ATOM 0 HB2 GLU A 63 4.873 -2.208 9.134 1.00 1.10 H new ATOM 0 HB3 GLU A 63 4.778 -2.229 7.384 1.00 1.10 H new ATOM 0 HG2 GLU A 63 5.368 0.227 7.373 1.00 1.42 H new ATOM 0 HG3 GLU A 63 5.578 0.148 9.111 1.00 1.42 H new ATOM 980 N SER A 64 3.177 0.930 9.619 1.00 0.71 N ATOM 981 CA SER A 64 3.002 1.824 10.749 1.00 0.69 C ATOM 982 C SER A 64 1.543 1.992 11.180 1.00 0.54 C ATOM 983 O SER A 64 1.339 2.437 12.309 1.00 0.75 O ATOM 984 CB SER A 64 3.651 3.185 10.462 1.00 0.73 C ATOM 985 OG SER A 64 3.588 4.023 11.603 1.00 0.87 O ATOM 0 H SER A 64 3.602 1.387 8.812 1.00 0.71 H new ATOM 0 HA SER A 64 3.508 1.354 11.593 1.00 0.69 H new ATOM 0 HB2 SER A 64 4.691 3.042 10.167 1.00 0.73 H new ATOM 0 HB3 SER A 64 3.145 3.665 9.624 1.00 0.73 H new ATOM 0 HG SER A 64 2.930 3.666 12.235 1.00 0.87 H new ATOM 991 N LEU A 65 0.535 1.704 10.344 1.00 0.46 N ATOM 992 CA LEU A 65 -0.829 1.653 10.851 1.00 0.45 C ATOM 993 C LEU A 65 -0.968 0.492 11.839 1.00 0.61 C ATOM 994 O LEU A 65 -1.096 0.720 13.039 1.00 1.05 O ATOM 995 CB LEU A 65 -1.813 1.542 9.687 1.00 0.66 C ATOM 996 CG LEU A 65 -1.843 2.851 8.885 1.00 0.70 C ATOM 997 CD1 LEU A 65 -2.178 2.534 7.430 1.00 1.80 C ATOM 998 CD2 LEU A 65 -2.850 3.833 9.480 1.00 1.37 C ATOM 0 H LEU A 65 0.639 1.510 9.348 1.00 0.46 H new ATOM 0 HA LEU A 65 -1.062 2.573 11.388 1.00 0.45 H new ATOM 0 HB2 LEU A 65 -1.525 0.716 9.037 1.00 0.66 H new ATOM 0 HB3 LEU A 65 -2.810 1.317 10.066 1.00 0.66 H new ATOM 0 HG LEU A 65 -0.863 3.327 8.932 1.00 0.70 H new ATOM 0 HD11 LEU A 65 -2.202 3.458 6.852 1.00 1.80 H new ATOM 0 HD12 LEU A 65 -1.419 1.868 7.019 1.00 1.80 H new ATOM 0 HD13 LEU A 65 -3.153 2.049 7.378 1.00 1.80 H new ATOM 0 HD21 LEU A 65 -2.852 4.752 8.894 1.00 1.37 H new ATOM 0 HD22 LEU A 65 -3.845 3.389 9.462 1.00 1.37 H new ATOM 0 HD23 LEU A 65 -2.572 4.060 10.509 1.00 1.37 H new ATOM 1010 N GLY A 66 -0.991 -0.751 11.350 1.00 0.68 N ATOM 1011 CA GLY A 66 -0.927 -1.907 12.234 1.00 0.84 C ATOM 1012 C GLY A 66 -0.473 -3.181 11.527 1.00 0.79 C ATOM 1013 O GLY A 66 -0.927 -4.260 11.904 1.00 1.12 O ATOM 0 H GLY A 66 -1.053 -0.977 10.357 1.00 0.68 H new ATOM 0 HA2 GLY A 66 -0.243 -1.691 13.055 1.00 0.84 H new ATOM 0 HA3 GLY A 66 -1.910 -2.074 12.674 1.00 0.84 H new ATOM 1017 N PHE A 67 0.345 -3.076 10.473 1.00 0.70 N ATOM 1018 CA PHE A 67 0.557 -4.186 9.545 1.00 0.60 C ATOM 1019 C PHE A 67 2.023 -4.588 9.407 1.00 0.82 C ATOM 1020 O PHE A 67 2.923 -3.911 9.891 1.00 1.54 O ATOM 1021 CB PHE A 67 -0.042 -3.800 8.184 1.00 0.58 C ATOM 1022 CG PHE A 67 -1.462 -3.275 8.263 1.00 0.48 C ATOM 1023 CD1 PHE A 67 -2.413 -3.933 9.065 1.00 1.71 C ATOM 1024 CD2 PHE A 67 -1.772 -2.022 7.708 1.00 1.89 C ATOM 1025 CE1 PHE A 67 -3.648 -3.325 9.335 1.00 1.65 C ATOM 1026 CE2 PHE A 67 -3.002 -1.411 7.987 1.00 1.95 C ATOM 1027 CZ PHE A 67 -3.964 -2.093 8.741 1.00 0.48 C ATOM 0 H PHE A 67 0.870 -2.232 10.244 1.00 0.70 H new ATOM 0 HA PHE A 67 0.056 -5.066 9.948 1.00 0.60 H new ATOM 0 HB2 PHE A 67 0.590 -3.041 7.722 1.00 0.58 H new ATOM 0 HB3 PHE A 67 -0.023 -4.672 7.530 1.00 0.58 H new ATOM 0 HD1 PHE A 67 -2.192 -4.908 9.473 1.00 1.71 H new ATOM 0 HD2 PHE A 67 -1.060 -1.528 7.064 1.00 1.89 H new ATOM 0 HE1 PHE A 67 -4.354 -3.803 9.998 1.00 1.65 H new ATOM 0 HE2 PHE A 67 -3.207 -0.416 7.621 1.00 1.95 H new ATOM 0 HZ PHE A 67 -4.950 -1.671 8.866 1.00 0.48 H new ATOM 1037 N GLU A 68 2.231 -5.694 8.694 1.00 0.49 N ATOM 1038 CA GLU A 68 3.478 -6.064 8.043 1.00 0.52 C ATOM 1039 C GLU A 68 3.255 -5.776 6.554 1.00 0.69 C ATOM 1040 O GLU A 68 2.118 -5.902 6.086 1.00 1.33 O ATOM 1041 CB GLU A 68 3.748 -7.549 8.345 1.00 0.84 C ATOM 1042 CG GLU A 68 4.790 -8.226 7.445 1.00 2.15 C ATOM 1043 CD GLU A 68 6.171 -7.604 7.596 1.00 2.96 C ATOM 1044 OE1 GLU A 68 6.328 -6.470 7.095 1.00 4.25 O ATOM 1045 OE2 GLU A 68 7.028 -8.274 8.208 1.00 3.47 O ATOM 0 H GLU A 68 1.496 -6.387 8.550 1.00 0.49 H new ATOM 0 HA GLU A 68 4.352 -5.512 8.389 1.00 0.52 H new ATOM 0 HB2 GLU A 68 4.075 -7.638 9.381 1.00 0.84 H new ATOM 0 HB3 GLU A 68 2.809 -8.096 8.260 1.00 0.84 H new ATOM 0 HG2 GLU A 68 4.843 -9.287 7.688 1.00 2.15 H new ATOM 0 HG3 GLU A 68 4.472 -8.153 6.405 1.00 2.15 H new ATOM 1052 N ALA A 69 4.293 -5.359 5.822 1.00 0.55 N ATOM 1053 CA ALA A 69 4.195 -4.976 4.422 1.00 0.74 C ATOM 1054 C ALA A 69 5.503 -5.268 3.675 1.00 0.94 C ATOM 1055 O ALA A 69 6.588 -5.052 4.208 1.00 1.32 O ATOM 1056 CB ALA A 69 3.841 -3.489 4.343 1.00 0.99 C ATOM 0 H ALA A 69 5.238 -5.279 6.198 1.00 0.55 H new ATOM 0 HA ALA A 69 3.413 -5.564 3.941 1.00 0.74 H new ATOM 0 HB1 ALA A 69 3.764 -3.188 3.298 1.00 0.99 H new ATOM 0 HB2 ALA A 69 2.887 -3.315 4.842 1.00 0.99 H new ATOM 0 HB3 ALA A 69 4.619 -2.903 4.833 1.00 0.99 H new ATOM 1062 N SER A 70 5.429 -5.800 2.448 1.00 0.83 N ATOM 1063 CA SER A 70 6.607 -6.224 1.693 1.00 0.97 C ATOM 1064 C SER A 70 6.355 -6.263 0.181 1.00 0.72 C ATOM 1065 O SER A 70 5.608 -7.128 -0.260 1.00 0.63 O ATOM 1066 CB SER A 70 6.993 -7.620 2.190 1.00 1.19 C ATOM 1067 OG SER A 70 7.742 -7.510 3.386 1.00 1.97 O ATOM 0 H SER A 70 4.549 -5.947 1.954 1.00 0.83 H new ATOM 0 HA SER A 70 7.408 -5.502 1.855 1.00 0.97 H new ATOM 0 HB2 SER A 70 6.097 -8.215 2.364 1.00 1.19 H new ATOM 0 HB3 SER A 70 7.577 -8.139 1.430 1.00 1.19 H new ATOM 0 HG SER A 70 7.587 -6.630 3.789 1.00 1.97 H new ATOM 1073 N LEU A 71 6.979 -5.373 -0.607 1.00 0.91 N ATOM 1074 CA LEU A 71 7.089 -5.461 -2.076 1.00 0.75 C ATOM 1075 C LEU A 71 7.328 -6.912 -2.513 1.00 0.74 C ATOM 1076 O LEU A 71 8.261 -7.549 -2.026 1.00 1.29 O ATOM 1077 CB LEU A 71 8.305 -4.624 -2.526 1.00 0.96 C ATOM 1078 CG LEU A 71 7.920 -3.226 -3.027 1.00 1.83 C ATOM 1079 CD1 LEU A 71 9.140 -2.299 -2.982 1.00 2.06 C ATOM 1080 CD2 LEU A 71 7.412 -3.314 -4.473 1.00 3.67 C ATOM 0 H LEU A 71 7.437 -4.544 -0.229 1.00 0.91 H new ATOM 0 HA LEU A 71 6.164 -5.095 -2.522 1.00 0.75 H new ATOM 0 HB2 LEU A 71 9.000 -4.526 -1.692 1.00 0.96 H new ATOM 0 HB3 LEU A 71 8.831 -5.156 -3.319 1.00 0.96 H new ATOM 0 HG LEU A 71 7.135 -2.827 -2.384 1.00 1.83 H new ATOM 0 HD11 LEU A 71 8.858 -1.309 -3.339 1.00 2.06 H new ATOM 0 HD12 LEU A 71 9.503 -2.225 -1.957 1.00 2.06 H new ATOM 0 HD13 LEU A 71 9.928 -2.703 -3.618 1.00 2.06 H new ATOM 0 HD21 LEU A 71 7.140 -2.319 -4.824 1.00 3.67 H new ATOM 0 HD22 LEU A 71 8.197 -3.722 -5.110 1.00 3.67 H new ATOM 0 HD23 LEU A 71 6.538 -3.964 -4.513 1.00 3.67 H new ATOM 1092 N VAL A 72 6.525 -7.415 -3.454 1.00 0.71 N ATOM 1093 CA VAL A 72 6.738 -8.686 -4.128 1.00 0.83 C ATOM 1094 C VAL A 72 6.689 -8.465 -5.639 1.00 0.93 C ATOM 1095 O VAL A 72 5.858 -7.701 -6.129 1.00 1.98 O ATOM 1096 CB VAL A 72 5.676 -9.710 -3.682 1.00 1.04 C ATOM 1097 CG1 VAL A 72 5.723 -9.889 -2.166 1.00 1.23 C ATOM 1098 CG2 VAL A 72 4.242 -9.347 -4.100 1.00 1.19 C ATOM 0 H VAL A 72 5.686 -6.931 -3.773 1.00 0.71 H new ATOM 0 HA VAL A 72 7.717 -9.085 -3.862 1.00 0.83 H new ATOM 0 HB VAL A 72 5.929 -10.639 -4.193 1.00 1.04 H new ATOM 0 HG11 VAL A 72 4.969 -10.615 -1.862 1.00 1.23 H new ATOM 0 HG12 VAL A 72 6.710 -10.247 -1.872 1.00 1.23 H new ATOM 0 HG13 VAL A 72 5.524 -8.934 -1.680 1.00 1.23 H new ATOM 0 HG21 VAL A 72 3.555 -10.117 -3.749 1.00 1.19 H new ATOM 0 HG22 VAL A 72 3.967 -8.388 -3.662 1.00 1.19 H new ATOM 0 HG23 VAL A 72 4.186 -9.279 -5.186 1.00 1.19 H new