USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 651 hydrogens (22 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 17 SER OG : rot 141:sc= 1.84 USER MOD Set 1.2: A 40 TYR OH : rot -16:sc= 0.351 USER MOD Set 1.3: A 48 THR OG1 : rot 166:sc= 1.5 USER MOD Single : A 1 MET CE :methyl -163:sc= -0.0488 (180deg=-0.386) USER MOD Single : A 1 MET N :NH3+ -144:sc= 1.45 (180deg=0.416) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -75:sc= 1.19 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0155 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 27 SER OG : rot 84:sc= 0.911 USER MOD Single : A 46 MET CE :methyl 141:sc= -2.39 (180deg=-3.89!) USER MOD Single : A 54 SER OG : rot 82:sc= 1.17 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -69:sc= 0.385 USER MOD Single : A 79 ASN : amide:sc= -0.751 X(o=-0.75,f=-0.61) USER MOD Single : A 87 SXM O33 : rot 140:sc= 0.0648 USER MOD Single : A 87 SXM O3B : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.776 -7.261 1.935 1.00 5.03 N ATOM 2 CA MET A 1 -19.964 -6.150 2.415 1.00 4.76 C ATOM 3 C MET A 1 -19.266 -5.536 1.225 1.00 3.89 C ATOM 4 O MET A 1 -19.333 -6.083 0.122 1.00 4.03 O ATOM 5 CB MET A 1 -18.917 -6.611 3.470 1.00 5.45 C ATOM 6 CG MET A 1 -17.776 -7.496 2.938 1.00 5.99 C ATOM 7 SD MET A 1 -18.311 -9.119 2.343 1.00 6.77 S ATOM 8 CE MET A 1 -18.914 -9.861 3.865 1.00 7.41 C ATOM 0 H1 MET A 1 -21.657 -7.311 2.486 1.00 5.03 H new ATOM 0 H2 MET A 1 -21.004 -7.116 0.931 1.00 5.03 H new ATOM 0 H3 MET A 1 -20.248 -8.150 2.046 1.00 5.03 H new ATOM 0 HA MET A 1 -20.610 -5.422 2.906 1.00 4.76 H new ATOM 0 HB2 MET A 1 -18.480 -5.726 3.931 1.00 5.45 H new ATOM 0 HB3 MET A 1 -19.438 -7.156 4.257 1.00 5.45 H new ATOM 0 HG2 MET A 1 -17.273 -6.971 2.126 1.00 5.99 H new ATOM 0 HG3 MET A 1 -17.041 -7.636 3.730 1.00 5.99 H new ATOM 0 HE1 MET A 1 -18.994 -10.940 3.737 1.00 7.41 H new ATOM 0 HE2 MET A 1 -18.220 -9.642 4.676 1.00 7.41 H new ATOM 0 HE3 MET A 1 -19.895 -9.451 4.106 1.00 7.41 H new ATOM 20 N ALA A 2 -18.632 -4.414 1.418 1.00 3.31 N ATOM 21 CA ALA A 2 -17.877 -3.786 0.366 1.00 2.65 C ATOM 22 C ALA A 2 -16.616 -4.594 0.118 1.00 1.95 C ATOM 23 O ALA A 2 -16.051 -5.170 1.056 1.00 2.26 O ATOM 24 CB ALA A 2 -17.541 -2.361 0.741 1.00 3.04 C ATOM 0 H ALA A 2 -18.622 -3.909 2.304 1.00 3.31 H new ATOM 0 HA ALA A 2 -18.469 -3.757 -0.549 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -16.970 -1.898 -0.064 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -18.462 -1.800 0.902 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.949 -2.356 1.656 1.00 3.04 H new ATOM 30 N THR A 3 -16.194 -4.661 -1.114 1.00 1.57 N ATOM 31 CA THR A 3 -15.050 -5.446 -1.463 1.00 1.53 C ATOM 32 C THR A 3 -13.775 -4.710 -1.045 1.00 1.16 C ATOM 33 O THR A 3 -13.385 -3.708 -1.664 1.00 1.58 O ATOM 34 CB THR A 3 -15.032 -5.643 -2.966 1.00 2.24 C ATOM 35 OG1 THR A 3 -16.365 -5.970 -3.436 1.00 2.68 O ATOM 36 CG2 THR A 3 -14.075 -6.766 -3.343 1.00 3.11 C ATOM 0 H THR A 3 -16.632 -4.176 -1.897 1.00 1.57 H new ATOM 0 HA THR A 3 -15.099 -6.409 -0.955 1.00 1.53 H new ATOM 0 HB THR A 3 -14.696 -4.717 -3.433 1.00 2.24 H new ATOM 0 HG1 THR A 3 -16.348 -6.094 -4.408 1.00 2.68 H new ATOM 0 HG21 THR A 3 -14.074 -6.895 -4.425 1.00 3.11 H new ATOM 0 HG22 THR A 3 -13.069 -6.515 -3.006 1.00 3.11 H new ATOM 0 HG23 THR A 3 -14.396 -7.693 -2.868 1.00 3.11 H new ATOM 44 N LEU A 4 -13.155 -5.182 0.006 1.00 1.02 N ATOM 45 CA LEU A 4 -11.948 -4.581 0.505 1.00 0.75 C ATOM 46 C LEU A 4 -10.760 -5.328 -0.018 1.00 0.71 C ATOM 47 O LEU A 4 -10.868 -6.507 -0.399 1.00 0.97 O ATOM 48 CB LEU A 4 -11.921 -4.587 2.038 1.00 0.70 C ATOM 49 CG LEU A 4 -13.065 -3.859 2.733 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.935 -3.956 4.241 1.00 1.20 C ATOM 51 CD2 LEU A 4 -13.137 -2.409 2.291 1.00 1.38 C ATOM 0 H LEU A 4 -13.473 -5.992 0.538 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.916 -3.546 0.164 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.918 -5.623 2.377 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.982 -4.142 2.366 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.995 -4.347 2.442 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.764 -3.428 4.712 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.954 -5.004 4.541 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.993 -3.506 4.555 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.962 -1.913 2.802 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -12.202 -1.906 2.539 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.299 -2.365 1.214 1.00 1.38 H new ATOM 63 N LEU A 5 -9.641 -4.674 -0.059 1.00 0.58 N ATOM 64 CA LEU A 5 -8.437 -5.313 -0.492 1.00 0.50 C ATOM 65 C LEU A 5 -7.923 -6.192 0.610 1.00 0.43 C ATOM 66 O LEU A 5 -8.083 -5.879 1.787 1.00 0.50 O ATOM 67 CB LEU A 5 -7.375 -4.290 -0.898 1.00 0.47 C ATOM 68 CG LEU A 5 -7.744 -3.383 -2.059 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.581 -2.481 -2.410 1.00 0.72 C ATOM 70 CD2 LEU A 5 -8.176 -4.206 -3.258 1.00 0.97 C ATOM 0 H LEU A 5 -9.536 -3.694 0.203 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.659 -5.917 -1.372 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -7.147 -3.667 -0.033 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.461 -4.825 -1.155 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.584 -2.755 -1.761 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.859 -1.836 -3.244 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.323 -1.867 -1.547 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.721 -3.089 -2.693 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -8.437 -3.541 -4.081 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -7.359 -4.859 -3.564 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -9.043 -4.810 -2.991 1.00 0.97 H new ATOM 82 N THR A 6 -7.373 -7.286 0.249 1.00 0.40 N ATOM 83 CA THR A 6 -6.823 -8.177 1.198 1.00 0.44 C ATOM 84 C THR A 6 -5.346 -7.884 1.329 1.00 0.46 C ATOM 85 O THR A 6 -4.834 -6.944 0.683 1.00 0.49 O ATOM 86 CB THR A 6 -7.046 -9.646 0.778 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.462 -9.876 -0.527 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.534 -9.977 0.737 1.00 0.56 C ATOM 0 H THR A 6 -7.290 -7.593 -0.720 1.00 0.40 H new ATOM 0 HA THR A 6 -7.320 -8.035 2.158 1.00 0.44 H new ATOM 0 HB THR A 6 -6.566 -10.291 1.514 1.00 0.54 H new ATOM 0 HG1 THR A 6 -7.034 -9.478 -1.216 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.667 -11.017 0.439 1.00 0.56 H new ATOM 0 HG22 THR A 6 -8.968 -9.824 1.725 1.00 0.56 H new ATOM 0 HG23 THR A 6 -9.032 -9.327 0.018 1.00 0.56 H new ATOM 96 N THR A 7 -4.642 -8.670 2.087 1.00 0.49 N ATOM 97 CA THR A 7 -3.244 -8.464 2.207 1.00 0.51 C ATOM 98 C THR A 7 -2.502 -8.978 0.995 1.00 0.46 C ATOM 99 O THR A 7 -1.432 -8.506 0.681 1.00 0.47 O ATOM 100 CB THR A 7 -2.679 -9.011 3.517 1.00 0.64 C ATOM 101 OG1 THR A 7 -3.217 -10.323 3.780 1.00 1.09 O ATOM 102 CG2 THR A 7 -3.011 -8.073 4.657 1.00 0.92 C ATOM 0 H THR A 7 -5.016 -9.452 2.625 1.00 0.49 H new ATOM 0 HA THR A 7 -3.084 -7.386 2.244 1.00 0.51 H new ATOM 0 HB THR A 7 -1.595 -9.088 3.429 1.00 0.64 H new ATOM 0 HG1 THR A 7 -2.848 -10.666 4.621 1.00 1.09 H new ATOM 0 HG21 THR A 7 -2.604 -8.472 5.586 1.00 0.92 H new ATOM 0 HG22 THR A 7 -2.575 -7.093 4.461 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.093 -7.978 4.746 1.00 0.92 H new ATOM 110 N ASP A 8 -3.122 -9.893 0.274 1.00 0.51 N ATOM 111 CA ASP A 8 -2.554 -10.389 -0.970 1.00 0.54 C ATOM 112 C ASP A 8 -2.620 -9.323 -2.032 1.00 0.50 C ATOM 113 O ASP A 8 -1.649 -9.114 -2.764 1.00 0.52 O ATOM 114 CB ASP A 8 -3.222 -11.676 -1.461 1.00 0.69 C ATOM 115 CG ASP A 8 -2.851 -12.883 -0.638 1.00 1.24 C ATOM 116 OD1 ASP A 8 -1.829 -13.517 -0.922 1.00 1.37 O ATOM 117 OD2 ASP A 8 -3.574 -13.211 0.330 1.00 2.13 O ATOM 0 H ASP A 8 -4.019 -10.309 0.526 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.513 -10.638 -0.766 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -4.304 -11.548 -1.440 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -2.941 -11.851 -2.500 1.00 0.69 H new ATOM 122 N ASP A 9 -3.752 -8.616 -2.086 1.00 0.50 N ATOM 123 CA ASP A 9 -3.936 -7.510 -3.051 1.00 0.55 C ATOM 124 C ASP A 9 -2.900 -6.444 -2.776 1.00 0.47 C ATOM 125 O ASP A 9 -2.181 -5.998 -3.678 1.00 0.49 O ATOM 126 CB ASP A 9 -5.332 -6.846 -2.943 1.00 0.69 C ATOM 127 CG ASP A 9 -6.509 -7.749 -3.225 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.737 -8.081 -4.410 1.00 1.24 O ATOM 129 OD2 ASP A 9 -7.196 -8.178 -2.285 1.00 1.94 O ATOM 0 H ASP A 9 -4.555 -8.782 -1.480 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.835 -7.936 -4.049 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.443 -6.437 -1.939 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.369 -6.005 -3.635 1.00 0.69 H new ATOM 134 N LEU A 10 -2.813 -6.064 -1.506 1.00 0.43 N ATOM 135 CA LEU A 10 -1.882 -5.047 -1.052 1.00 0.41 C ATOM 136 C LEU A 10 -0.442 -5.469 -1.340 1.00 0.37 C ATOM 137 O LEU A 10 0.329 -4.705 -1.925 1.00 0.42 O ATOM 138 CB LEU A 10 -2.074 -4.798 0.450 1.00 0.44 C ATOM 139 CG LEU A 10 -1.204 -3.705 1.082 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.518 -2.343 0.481 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.399 -3.682 2.583 1.00 0.79 C ATOM 0 H LEU A 10 -3.390 -6.457 -0.762 1.00 0.43 H new ATOM 0 HA LEU A 10 -2.082 -4.123 -1.594 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.120 -4.543 0.622 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.883 -5.733 0.977 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.160 -3.934 0.869 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.887 -1.586 0.947 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.326 -2.366 -0.592 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.566 -2.101 0.657 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.775 -2.901 3.019 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.446 -3.480 2.811 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.117 -4.648 3.001 1.00 0.79 H new ATOM 153 N ARG A 11 -0.105 -6.704 -0.956 1.00 0.36 N ATOM 154 CA ARG A 11 1.234 -7.244 -1.134 1.00 0.37 C ATOM 155 C ARG A 11 1.643 -7.254 -2.592 1.00 0.37 C ATOM 156 O ARG A 11 2.753 -6.899 -2.901 1.00 0.37 O ATOM 157 CB ARG A 11 1.363 -8.651 -0.524 1.00 0.40 C ATOM 158 CG ARG A 11 2.742 -9.280 -0.684 1.00 0.50 C ATOM 159 CD ARG A 11 2.843 -10.628 0.011 1.00 0.59 C ATOM 160 NE ARG A 11 1.863 -11.611 -0.487 1.00 0.96 N ATOM 161 CZ ARG A 11 1.872 -12.910 -0.174 1.00 1.40 C ATOM 162 NH1 ARG A 11 2.942 -13.443 0.415 1.00 1.74 N ATOM 163 NH2 ARG A 11 0.843 -13.686 -0.486 1.00 2.00 N ATOM 0 H ARG A 11 -0.757 -7.352 -0.514 1.00 0.36 H new ATOM 0 HA ARG A 11 1.916 -6.582 -0.600 1.00 0.37 H new ATOM 0 HB2 ARG A 11 1.122 -8.597 0.538 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.623 -9.304 -0.986 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.963 -9.403 -1.744 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.496 -8.606 -0.277 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.849 -11.026 -0.125 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.697 -10.489 1.082 1.00 0.59 H new ATOM 0 HE ARG A 11 1.129 -11.277 -1.112 1.00 0.96 H new ATOM 0 HH11 ARG A 11 3.752 -12.860 0.626 1.00 1.74 H new ATOM 0 HH12 ARG A 11 2.951 -14.434 0.655 1.00 1.74 H new ATOM 0 HH21 ARG A 11 0.035 -13.292 -0.969 1.00 2.00 H new ATOM 0 HH22 ARG A 11 0.859 -14.676 -0.243 1.00 2.00 H new ATOM 177 N ARG A 12 0.733 -7.613 -3.487 1.00 0.39 N ATOM 178 CA ARG A 12 1.071 -7.666 -4.905 1.00 0.42 C ATOM 179 C ARG A 12 1.535 -6.333 -5.443 1.00 0.42 C ATOM 180 O ARG A 12 2.593 -6.256 -6.083 1.00 0.49 O ATOM 181 CB ARG A 12 -0.037 -8.285 -5.765 1.00 0.52 C ATOM 182 CG ARG A 12 0.312 -9.693 -6.195 1.00 1.15 C ATOM 183 CD ARG A 12 1.519 -9.665 -7.128 1.00 1.30 C ATOM 184 NE ARG A 12 2.235 -10.941 -7.169 1.00 1.59 N ATOM 185 CZ ARG A 12 3.577 -11.037 -7.203 1.00 2.08 C ATOM 186 NH1 ARG A 12 4.318 -9.930 -7.306 1.00 2.14 N ATOM 187 NH2 ARG A 12 4.171 -12.220 -7.143 1.00 2.82 N ATOM 0 H ARG A 12 -0.229 -7.868 -3.264 1.00 0.39 H new ATOM 0 HA ARG A 12 1.922 -8.343 -4.977 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.971 -8.297 -5.203 1.00 0.52 H new ATOM 0 HB3 ARG A 12 -0.203 -7.666 -6.646 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.531 -10.306 -5.321 1.00 1.15 H new ATOM 0 HG3 ARG A 12 -0.539 -10.150 -6.700 1.00 1.15 H new ATOM 0 HD2 ARG A 12 1.189 -9.407 -8.134 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.203 -8.880 -6.806 1.00 1.30 H new ATOM 0 HE ARG A 12 1.688 -11.802 -7.172 1.00 1.59 H new ATOM 0 HH11 ARG A 12 3.866 -9.017 -7.358 1.00 2.14 H new ATOM 0 HH12 ARG A 12 5.335 -9.998 -7.332 1.00 2.14 H new ATOM 0 HH21 ARG A 12 3.610 -13.069 -7.070 1.00 2.82 H new ATOM 0 HH22 ARG A 12 5.189 -12.282 -7.170 1.00 2.82 H new ATOM 201 N ALA A 13 0.799 -5.288 -5.132 1.00 0.41 N ATOM 202 CA ALA A 13 1.174 -3.962 -5.557 1.00 0.47 C ATOM 203 C ALA A 13 2.482 -3.549 -4.879 1.00 0.43 C ATOM 204 O ALA A 13 3.386 -2.980 -5.515 1.00 0.48 O ATOM 205 CB ALA A 13 0.063 -2.974 -5.241 1.00 0.55 C ATOM 0 H ALA A 13 -0.062 -5.333 -4.587 1.00 0.41 H new ATOM 0 HA ALA A 13 1.329 -3.962 -6.636 1.00 0.47 H new ATOM 0 HB1 ALA A 13 0.359 -1.977 -5.567 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -0.847 -3.271 -5.762 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.121 -2.965 -4.167 1.00 0.55 H new ATOM 211 N LEU A 14 2.575 -3.903 -3.611 1.00 0.39 N ATOM 212 CA LEU A 14 3.705 -3.614 -2.749 1.00 0.40 C ATOM 213 C LEU A 14 5.012 -4.210 -3.301 1.00 0.39 C ATOM 214 O LEU A 14 5.980 -3.487 -3.506 1.00 0.46 O ATOM 215 CB LEU A 14 3.408 -4.198 -1.364 1.00 0.44 C ATOM 216 CG LEU A 14 4.421 -3.948 -0.264 1.00 0.43 C ATOM 217 CD1 LEU A 14 4.483 -2.481 0.065 1.00 0.81 C ATOM 218 CD2 LEU A 14 4.056 -4.750 0.963 1.00 0.70 C ATOM 0 H LEU A 14 1.836 -4.420 -3.135 1.00 0.39 H new ATOM 0 HA LEU A 14 3.843 -2.534 -2.694 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.448 -3.803 -1.032 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.289 -5.276 -1.473 1.00 0.44 H new ATOM 0 HG LEU A 14 5.405 -4.264 -0.610 1.00 0.43 H new ATOM 0 HD11 LEU A 14 5.214 -2.316 0.856 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.777 -1.921 -0.823 1.00 0.81 H new ATOM 0 HD13 LEU A 14 3.503 -2.142 0.400 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.788 -4.566 1.749 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.067 -4.453 1.311 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.049 -5.811 0.715 1.00 0.70 H new ATOM 230 N VAL A 15 5.004 -5.517 -3.553 1.00 0.38 N ATOM 231 CA VAL A 15 6.184 -6.272 -4.026 1.00 0.44 C ATOM 232 C VAL A 15 6.753 -5.672 -5.297 1.00 0.47 C ATOM 233 O VAL A 15 7.979 -5.455 -5.423 1.00 0.54 O ATOM 234 CB VAL A 15 5.822 -7.765 -4.326 1.00 0.51 C ATOM 235 CG1 VAL A 15 7.026 -8.532 -4.848 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.294 -8.452 -3.099 1.00 0.55 C ATOM 0 H VAL A 15 4.173 -6.097 -3.436 1.00 0.38 H new ATOM 0 HA VAL A 15 6.922 -6.218 -3.225 1.00 0.44 H new ATOM 0 HB VAL A 15 5.047 -7.756 -5.093 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.741 -9.565 -5.046 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.380 -8.070 -5.769 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.821 -8.512 -4.103 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.051 -9.487 -3.338 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.051 -8.428 -2.315 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.397 -7.939 -2.753 1.00 0.55 H new ATOM 246 N GLU A 16 5.874 -5.405 -6.231 1.00 0.48 N ATOM 247 CA GLU A 16 6.265 -4.962 -7.535 1.00 0.58 C ATOM 248 C GLU A 16 6.935 -3.583 -7.551 1.00 0.59 C ATOM 249 O GLU A 16 7.873 -3.371 -8.322 1.00 0.74 O ATOM 250 CB GLU A 16 5.111 -5.097 -8.518 1.00 0.69 C ATOM 251 CG GLU A 16 4.659 -6.549 -8.651 1.00 1.08 C ATOM 252 CD GLU A 16 3.535 -6.754 -9.619 1.00 1.37 C ATOM 253 OE1 GLU A 16 3.804 -6.946 -10.815 1.00 1.75 O ATOM 254 OE2 GLU A 16 2.372 -6.765 -9.201 1.00 1.79 O ATOM 0 H GLU A 16 4.866 -5.491 -6.102 1.00 0.48 H new ATOM 0 HA GLU A 16 7.057 -5.630 -7.874 1.00 0.58 H new ATOM 0 HB2 GLU A 16 4.274 -4.483 -8.185 1.00 0.69 H new ATOM 0 HB3 GLU A 16 5.416 -4.719 -9.494 1.00 0.69 H new ATOM 0 HG2 GLU A 16 5.509 -7.155 -8.964 1.00 1.08 H new ATOM 0 HG3 GLU A 16 4.351 -6.914 -7.671 1.00 1.08 H new ATOM 261 N SER A 17 6.521 -2.685 -6.679 1.00 0.55 N ATOM 262 CA SER A 17 7.130 -1.355 -6.637 1.00 0.62 C ATOM 263 C SER A 17 8.320 -1.340 -5.681 1.00 0.66 C ATOM 264 O SER A 17 9.159 -0.451 -5.734 1.00 0.81 O ATOM 265 CB SER A 17 6.123 -0.355 -6.138 1.00 0.66 C ATOM 266 OG SER A 17 4.844 -0.618 -6.667 1.00 1.19 O ATOM 0 H SER A 17 5.778 -2.840 -5.997 1.00 0.55 H new ATOM 0 HA SER A 17 7.462 -1.101 -7.644 1.00 0.62 H new ATOM 0 HB2 SER A 17 6.083 -0.386 -5.049 1.00 0.66 H new ATOM 0 HB3 SER A 17 6.436 0.651 -6.417 1.00 0.66 H new ATOM 0 HG SER A 17 4.166 -0.465 -5.976 1.00 1.19 H new ATOM 272 N ALA A 18 8.381 -2.355 -4.829 1.00 0.59 N ATOM 273 CA ALA A 18 9.377 -2.465 -3.751 1.00 0.69 C ATOM 274 C ALA A 18 10.815 -2.472 -4.246 1.00 0.94 C ATOM 275 O ALA A 18 11.737 -2.126 -3.508 1.00 1.31 O ATOM 276 CB ALA A 18 9.109 -3.714 -2.941 1.00 0.71 C ATOM 0 H ALA A 18 7.733 -3.142 -4.861 1.00 0.59 H new ATOM 0 HA ALA A 18 9.269 -1.573 -3.134 1.00 0.69 H new ATOM 0 HB1 ALA A 18 9.847 -3.795 -2.143 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.110 -3.659 -2.508 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.177 -4.589 -3.588 1.00 0.71 H new ATOM 282 N GLY A 19 10.997 -2.848 -5.472 1.00 0.84 N ATOM 283 CA GLY A 19 12.300 -2.929 -6.006 1.00 1.12 C ATOM 284 C GLY A 19 12.276 -2.794 -7.483 1.00 1.09 C ATOM 285 O GLY A 19 11.442 -2.071 -8.032 1.00 1.38 O ATOM 0 H GLY A 19 10.249 -3.103 -6.117 1.00 0.84 H new ATOM 0 HA2 GLY A 19 12.923 -2.145 -5.575 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.751 -3.882 -5.731 1.00 1.12 H new ATOM 289 N GLU A 20 13.123 -3.532 -8.123 1.00 1.07 N ATOM 290 CA GLU A 20 13.294 -3.501 -9.551 1.00 1.31 C ATOM 291 C GLU A 20 12.190 -4.332 -10.231 1.00 1.32 C ATOM 292 O GLU A 20 12.437 -5.461 -10.632 1.00 1.70 O ATOM 293 CB GLU A 20 14.669 -4.082 -9.866 1.00 1.70 C ATOM 294 CG GLU A 20 15.100 -4.046 -11.313 1.00 2.51 C ATOM 295 CD GLU A 20 16.333 -4.872 -11.519 1.00 3.05 C ATOM 296 OE1 GLU A 20 17.434 -4.443 -11.118 1.00 3.58 O ATOM 297 OE2 GLU A 20 16.219 -6.007 -12.023 1.00 3.30 O ATOM 0 H GLU A 20 13.739 -4.198 -7.656 1.00 1.07 H new ATOM 0 HA GLU A 20 13.223 -2.480 -9.925 1.00 1.31 H new ATOM 0 HB2 GLU A 20 15.410 -3.544 -9.276 1.00 1.70 H new ATOM 0 HB3 GLU A 20 14.686 -5.119 -9.530 1.00 1.70 H new ATOM 0 HG2 GLU A 20 14.296 -4.420 -11.947 1.00 2.51 H new ATOM 0 HG3 GLU A 20 15.291 -3.016 -11.615 1.00 2.51 H new ATOM 304 N THR A 21 10.968 -3.772 -10.289 1.00 1.59 N ATOM 305 CA THR A 21 9.796 -4.430 -10.869 1.00 1.78 C ATOM 306 C THR A 21 9.619 -5.836 -10.264 1.00 1.49 C ATOM 307 O THR A 21 10.044 -6.838 -10.845 1.00 1.79 O ATOM 308 CB THR A 21 9.908 -4.494 -12.400 1.00 2.25 C ATOM 309 OG1 THR A 21 10.200 -3.163 -12.898 1.00 2.61 O ATOM 310 CG2 THR A 21 8.597 -4.977 -13.009 1.00 2.75 C ATOM 0 H THR A 21 10.770 -2.839 -9.929 1.00 1.59 H new ATOM 0 HA THR A 21 8.911 -3.841 -10.627 1.00 1.78 H new ATOM 0 HB THR A 21 10.701 -5.190 -12.675 1.00 2.25 H new ATOM 0 HG1 THR A 21 10.276 -3.189 -13.875 1.00 2.61 H new ATOM 0 HG21 THR A 21 8.693 -5.017 -14.094 1.00 2.75 H new ATOM 0 HG22 THR A 21 8.364 -5.971 -12.629 1.00 2.75 H new ATOM 0 HG23 THR A 21 7.796 -4.289 -12.741 1.00 2.75 H new ATOM 318 N ASP A 22 9.054 -5.848 -9.059 1.00 1.18 N ATOM 319 CA ASP A 22 8.916 -7.046 -8.191 1.00 0.96 C ATOM 320 C ASP A 22 10.248 -7.258 -7.517 1.00 0.88 C ATOM 321 O ASP A 22 11.161 -7.890 -8.065 1.00 1.33 O ATOM 322 CB ASP A 22 8.429 -8.318 -8.946 1.00 1.20 C ATOM 323 CG ASP A 22 8.159 -9.519 -8.052 1.00 1.45 C ATOM 324 OD1 ASP A 22 9.099 -10.231 -7.669 1.00 2.09 O ATOM 325 OD2 ASP A 22 6.964 -9.804 -7.773 1.00 1.65 O ATOM 0 H ASP A 22 8.664 -5.007 -8.634 1.00 1.18 H new ATOM 0 HA ASP A 22 8.131 -6.867 -7.456 1.00 0.96 H new ATOM 0 HB2 ASP A 22 7.517 -8.075 -9.491 1.00 1.20 H new ATOM 0 HB3 ASP A 22 9.179 -8.594 -9.687 1.00 1.20 H new ATOM 330 N GLY A 23 10.395 -6.636 -6.364 1.00 0.62 N ATOM 331 CA GLY A 23 11.686 -6.626 -5.710 1.00 0.64 C ATOM 332 C GLY A 23 11.720 -7.171 -4.297 1.00 0.74 C ATOM 333 O GLY A 23 12.718 -7.781 -3.897 1.00 1.25 O ATOM 0 H GLY A 23 9.653 -6.141 -5.870 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.383 -7.203 -6.317 1.00 0.64 H new ATOM 0 HA3 GLY A 23 12.053 -5.600 -5.691 1.00 0.64 H new ATOM 337 N THR A 24 10.681 -6.946 -3.536 1.00 0.68 N ATOM 338 CA THR A 24 10.648 -7.381 -2.153 1.00 0.78 C ATOM 339 C THR A 24 9.329 -8.122 -1.932 1.00 0.70 C ATOM 340 O THR A 24 8.267 -7.532 -2.046 1.00 0.94 O ATOM 341 CB THR A 24 10.742 -6.142 -1.227 1.00 1.01 C ATOM 342 OG1 THR A 24 11.779 -5.261 -1.718 1.00 1.78 O ATOM 343 CG2 THR A 24 11.105 -6.554 0.187 1.00 0.96 C ATOM 0 H THR A 24 9.839 -6.462 -3.847 1.00 0.68 H new ATOM 0 HA THR A 24 11.485 -8.041 -1.926 1.00 0.78 H new ATOM 0 HB THR A 24 9.773 -5.642 -1.222 1.00 1.01 H new ATOM 0 HG1 THR A 24 11.842 -4.474 -1.137 1.00 1.78 H new ATOM 0 HG21 THR A 24 11.166 -5.669 0.820 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.342 -7.227 0.577 1.00 0.96 H new ATOM 0 HG23 THR A 24 12.069 -7.063 0.182 1.00 0.96 H new ATOM 351 N ASP A 25 9.423 -9.423 -1.715 1.00 0.63 N ATOM 352 CA ASP A 25 8.253 -10.328 -1.620 1.00 0.57 C ATOM 353 C ASP A 25 7.290 -10.031 -0.459 1.00 0.74 C ATOM 354 O ASP A 25 6.084 -10.222 -0.611 1.00 1.73 O ATOM 355 CB ASP A 25 8.673 -11.818 -1.589 1.00 0.66 C ATOM 356 CG ASP A 25 9.438 -12.219 -0.339 1.00 1.34 C ATOM 357 OD1 ASP A 25 8.802 -12.551 0.685 1.00 2.00 O ATOM 358 OD2 ASP A 25 10.690 -12.209 -0.359 1.00 1.86 O ATOM 0 H ASP A 25 10.316 -9.901 -1.596 1.00 0.63 H new ATOM 0 HA ASP A 25 7.695 -10.124 -2.534 1.00 0.57 H new ATOM 0 HB2 ASP A 25 7.780 -12.438 -1.671 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.289 -12.029 -2.463 1.00 0.66 H new ATOM 363 N LEU A 26 7.812 -9.606 0.695 1.00 0.53 N ATOM 364 CA LEU A 26 6.990 -9.306 1.890 1.00 0.46 C ATOM 365 C LEU A 26 6.132 -10.487 2.357 1.00 0.60 C ATOM 366 O LEU A 26 5.085 -10.296 2.984 1.00 0.86 O ATOM 367 CB LEU A 26 6.110 -8.045 1.723 1.00 0.43 C ATOM 368 CG LEU A 26 6.796 -6.688 1.908 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.644 -6.678 3.157 1.00 0.71 C ATOM 370 CD2 LEU A 26 7.583 -6.264 0.695 1.00 0.79 C ATOM 0 H LEU A 26 8.811 -9.458 0.836 1.00 0.53 H new ATOM 0 HA LEU A 26 7.724 -9.104 2.670 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.670 -8.069 0.726 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.288 -8.109 2.436 1.00 0.43 H new ATOM 0 HG LEU A 26 6.007 -5.946 2.030 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.120 -5.704 3.266 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.015 -6.873 4.025 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.410 -7.450 3.083 1.00 0.71 H new ATOM 0 HD21 LEU A 26 8.047 -5.296 0.883 1.00 0.79 H new ATOM 0 HD22 LEU A 26 8.357 -7.003 0.487 1.00 0.79 H new ATOM 0 HD23 LEU A 26 6.915 -6.186 -0.163 1.00 0.79 H new ATOM 382 N SER A 27 6.586 -11.688 2.103 1.00 0.69 N ATOM 383 CA SER A 27 5.860 -12.862 2.525 1.00 0.87 C ATOM 384 C SER A 27 6.075 -13.076 4.022 1.00 0.86 C ATOM 385 O SER A 27 7.120 -13.581 4.444 1.00 1.38 O ATOM 386 CB SER A 27 6.320 -14.073 1.731 1.00 1.31 C ATOM 387 OG SER A 27 6.363 -13.751 0.348 1.00 1.77 O ATOM 0 H SER A 27 7.456 -11.880 1.606 1.00 0.69 H new ATOM 0 HA SER A 27 4.795 -12.723 2.339 1.00 0.87 H new ATOM 0 HB2 SER A 27 7.306 -14.390 2.071 1.00 1.31 H new ATOM 0 HB3 SER A 27 5.641 -14.909 1.899 1.00 1.31 H new ATOM 0 HG SER A 27 7.215 -13.315 0.140 1.00 1.77 H new ATOM 393 N GLY A 28 5.127 -12.619 4.793 1.00 0.85 N ATOM 394 CA GLY A 28 5.167 -12.712 6.219 1.00 1.04 C ATOM 395 C GLY A 28 4.253 -11.666 6.777 1.00 0.98 C ATOM 396 O GLY A 28 3.284 -11.282 6.109 1.00 1.37 O ATOM 0 H GLY A 28 4.288 -12.162 4.435 1.00 0.85 H new ATOM 0 HA2 GLY A 28 4.855 -13.704 6.545 1.00 1.04 H new ATOM 0 HA3 GLY A 28 6.184 -12.563 6.582 1.00 1.04 H new ATOM 400 N ASP A 29 4.549 -11.151 7.941 1.00 0.88 N ATOM 401 CA ASP A 29 3.716 -10.116 8.529 1.00 0.85 C ATOM 402 C ASP A 29 4.240 -8.782 8.116 1.00 0.73 C ATOM 403 O ASP A 29 4.957 -8.113 8.864 1.00 0.93 O ATOM 404 CB ASP A 29 3.612 -10.205 10.058 1.00 1.08 C ATOM 405 CG ASP A 29 2.888 -11.432 10.530 1.00 1.69 C ATOM 406 OD1 ASP A 29 1.633 -11.435 10.538 1.00 2.15 O ATOM 407 OD2 ASP A 29 3.546 -12.420 10.892 1.00 2.39 O ATOM 0 H ASP A 29 5.354 -11.424 8.504 1.00 0.88 H new ATOM 0 HA ASP A 29 2.702 -10.263 8.157 1.00 0.85 H new ATOM 0 HB2 ASP A 29 4.615 -10.196 10.485 1.00 1.08 H new ATOM 0 HB3 ASP A 29 3.097 -9.320 10.433 1.00 1.08 H new ATOM 412 N PHE A 30 3.908 -8.401 6.910 1.00 0.56 N ATOM 413 CA PHE A 30 4.437 -7.194 6.321 1.00 0.50 C ATOM 414 C PHE A 30 3.739 -5.962 6.832 1.00 0.41 C ATOM 415 O PHE A 30 4.258 -4.885 6.737 1.00 0.40 O ATOM 416 CB PHE A 30 4.407 -7.258 4.786 1.00 0.50 C ATOM 417 CG PHE A 30 3.040 -7.407 4.162 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.465 -8.660 4.020 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.326 -6.298 3.738 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.213 -8.803 3.467 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.073 -6.434 3.186 1.00 0.45 C ATOM 422 CZ PHE A 30 0.547 -7.672 2.983 1.00 0.50 C ATOM 0 H PHE A 30 3.265 -8.916 6.308 1.00 0.56 H new ATOM 0 HA PHE A 30 5.480 -7.121 6.630 1.00 0.50 H new ATOM 0 HB2 PHE A 30 4.868 -6.351 4.394 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.026 -8.095 4.464 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.006 -9.535 4.347 1.00 0.50 H new ATOM 0 HD2 PHE A 30 2.759 -5.314 3.842 1.00 0.42 H new ATOM 0 HE1 PHE A 30 0.750 -9.777 3.407 1.00 0.53 H new ATOM 0 HE2 PHE A 30 0.506 -5.556 2.913 1.00 0.45 H new ATOM 0 HZ PHE A 30 -0.385 -7.782 2.448 1.00 0.50 H new ATOM 432 N LEU A 31 2.572 -6.140 7.418 1.00 0.43 N ATOM 433 CA LEU A 31 1.799 -5.016 7.939 1.00 0.44 C ATOM 434 C LEU A 31 2.473 -4.455 9.167 1.00 0.52 C ATOM 435 O LEU A 31 2.372 -3.265 9.463 1.00 0.66 O ATOM 436 CB LEU A 31 0.361 -5.425 8.315 1.00 0.52 C ATOM 437 CG LEU A 31 -0.590 -5.892 7.204 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.669 -4.891 6.073 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.228 -7.264 6.703 1.00 1.47 C ATOM 0 H LEU A 31 2.132 -7.051 7.548 1.00 0.43 H new ATOM 0 HA LEU A 31 1.750 -4.268 7.148 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.428 -6.226 9.051 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.105 -4.574 8.812 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.585 -5.959 7.644 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.352 -5.260 5.308 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.033 -3.938 6.456 1.00 0.88 H new ATOM 0 HD13 LEU A 31 0.321 -4.753 5.639 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -0.924 -7.560 5.918 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.786 -7.250 6.303 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.284 -7.978 7.525 1.00 1.47 H new ATOM 451 N ASP A 32 3.190 -5.326 9.848 1.00 0.60 N ATOM 452 CA ASP A 32 3.860 -4.989 11.087 1.00 0.84 C ATOM 453 C ASP A 32 5.275 -4.506 10.803 1.00 0.71 C ATOM 454 O ASP A 32 5.980 -4.027 11.686 1.00 0.85 O ATOM 455 CB ASP A 32 3.861 -6.207 12.017 1.00 1.20 C ATOM 456 CG ASP A 32 4.400 -5.913 13.398 1.00 1.57 C ATOM 457 OD1 ASP A 32 3.707 -5.202 14.188 1.00 2.05 O ATOM 458 OD2 ASP A 32 5.480 -6.435 13.745 1.00 2.21 O ATOM 0 H ASP A 32 3.325 -6.294 9.555 1.00 0.60 H new ATOM 0 HA ASP A 32 3.326 -4.179 11.584 1.00 0.84 H new ATOM 0 HB2 ASP A 32 2.843 -6.586 12.106 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.458 -6.999 11.564 1.00 1.20 H new ATOM 463 N LEU A 33 5.669 -4.614 9.556 1.00 0.55 N ATOM 464 CA LEU A 33 6.959 -4.154 9.115 1.00 0.52 C ATOM 465 C LEU A 33 6.789 -2.801 8.487 1.00 0.51 C ATOM 466 O LEU A 33 6.034 -2.649 7.541 1.00 0.77 O ATOM 467 CB LEU A 33 7.580 -5.121 8.104 1.00 0.60 C ATOM 468 CG LEU A 33 7.937 -6.511 8.620 1.00 0.84 C ATOM 469 CD1 LEU A 33 8.475 -7.358 7.487 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.966 -6.418 9.740 1.00 1.44 C ATOM 0 H LEU A 33 5.099 -5.026 8.817 1.00 0.55 H new ATOM 0 HA LEU A 33 7.630 -4.098 9.972 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.887 -5.235 7.271 1.00 0.60 H new ATOM 0 HB3 LEU A 33 8.485 -4.663 7.705 1.00 0.60 H new ATOM 0 HG LEU A 33 7.036 -6.978 9.018 1.00 0.84 H new ATOM 0 HD11 LEU A 33 8.728 -8.350 7.862 1.00 1.48 H new ATOM 0 HD12 LEU A 33 7.718 -7.447 6.708 1.00 1.48 H new ATOM 0 HD13 LEU A 33 9.367 -6.888 7.073 1.00 1.48 H new ATOM 0 HD21 LEU A 33 9.208 -7.419 10.096 1.00 1.44 H new ATOM 0 HD22 LEU A 33 9.870 -5.938 9.365 1.00 1.44 H new ATOM 0 HD23 LEU A 33 8.557 -5.830 10.562 1.00 1.44 H new ATOM 482 N ARG A 34 7.463 -1.832 9.011 1.00 0.35 N ATOM 483 CA ARG A 34 7.343 -0.479 8.515 1.00 0.37 C ATOM 484 C ARG A 34 8.078 -0.361 7.199 1.00 0.37 C ATOM 485 O ARG A 34 9.038 -1.102 6.954 1.00 0.49 O ATOM 486 CB ARG A 34 7.918 0.519 9.502 1.00 0.44 C ATOM 487 CG ARG A 34 7.381 0.387 10.915 1.00 0.53 C ATOM 488 CD ARG A 34 7.902 1.499 11.792 1.00 0.95 C ATOM 489 NE ARG A 34 9.360 1.597 11.761 1.00 1.56 N ATOM 490 CZ ARG A 34 10.038 2.709 11.466 1.00 2.31 C ATOM 491 NH1 ARG A 34 9.402 3.778 10.980 1.00 2.63 N ATOM 492 NH2 ARG A 34 11.358 2.729 11.584 1.00 3.28 N ATOM 0 H ARG A 34 8.112 -1.942 9.790 1.00 0.35 H new ATOM 0 HA ARG A 34 6.285 -0.256 8.377 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.002 0.404 9.526 1.00 0.44 H new ATOM 0 HB3 ARG A 34 7.713 1.527 9.141 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.291 0.411 10.899 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.672 -0.577 11.331 1.00 0.53 H new ATOM 0 HD2 ARG A 34 7.470 2.446 11.468 1.00 0.95 H new ATOM 0 HD3 ARG A 34 7.574 1.333 12.818 1.00 0.95 H new ATOM 0 HE ARG A 34 9.897 0.758 11.980 1.00 1.56 H new ATOM 0 HH11 ARG A 34 8.393 3.748 10.832 1.00 2.63 H new ATOM 0 HH12 ARG A 34 9.925 4.625 10.756 1.00 2.63 H new ATOM 0 HH21 ARG A 34 11.854 1.896 11.900 1.00 3.28 H new ATOM 0 HH22 ARG A 34 11.877 3.578 11.359 1.00 3.28 H new ATOM 506 N PHE A 35 7.661 0.583 6.373 1.00 0.32 N ATOM 507 CA PHE A 35 8.257 0.778 5.062 1.00 0.35 C ATOM 508 C PHE A 35 9.746 1.096 5.140 1.00 0.46 C ATOM 509 O PHE A 35 10.532 0.629 4.321 1.00 0.53 O ATOM 510 CB PHE A 35 7.497 1.823 4.239 1.00 0.33 C ATOM 511 CG PHE A 35 6.134 1.359 3.796 1.00 0.34 C ATOM 512 CD1 PHE A 35 5.987 0.383 2.841 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.999 1.903 4.352 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.734 -0.038 2.445 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.749 1.488 3.962 1.00 0.44 C ATOM 516 CZ PHE A 35 3.638 0.498 2.956 1.00 0.53 C ATOM 0 H PHE A 35 6.905 1.232 6.590 1.00 0.32 H new ATOM 0 HA PHE A 35 8.168 -0.174 4.538 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.389 2.732 4.831 1.00 0.33 H new ATOM 0 HB3 PHE A 35 8.088 2.083 3.360 1.00 0.33 H new ATOM 0 HD1 PHE A 35 6.864 -0.061 2.394 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.092 2.669 5.108 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.647 -0.819 1.704 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.865 1.910 4.416 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.665 0.183 2.608 1.00 0.53 H new ATOM 526 N GLU A 36 10.135 1.828 6.154 1.00 0.59 N ATOM 527 CA GLU A 36 11.534 2.171 6.353 1.00 0.80 C ATOM 528 C GLU A 36 12.365 0.893 6.597 1.00 0.82 C ATOM 529 O GLU A 36 13.474 0.747 6.092 1.00 0.94 O ATOM 530 CB GLU A 36 11.670 3.122 7.539 1.00 1.02 C ATOM 531 CG GLU A 36 10.813 4.379 7.432 1.00 1.13 C ATOM 532 CD GLU A 36 11.122 5.223 6.215 1.00 1.46 C ATOM 533 OE1 GLU A 36 12.202 5.854 6.165 1.00 1.95 O ATOM 534 OE2 GLU A 36 10.315 5.222 5.259 1.00 1.87 O ATOM 0 H GLU A 36 9.504 2.203 6.862 1.00 0.59 H new ATOM 0 HA GLU A 36 11.910 2.665 5.457 1.00 0.80 H new ATOM 0 HB2 GLU A 36 11.401 2.589 8.451 1.00 1.02 H new ATOM 0 HB3 GLU A 36 12.715 3.415 7.638 1.00 1.02 H new ATOM 0 HG2 GLU A 36 9.762 4.091 7.406 1.00 1.13 H new ATOM 0 HG3 GLU A 36 10.956 4.983 8.328 1.00 1.13 H new ATOM 541 N ASP A 37 11.767 -0.065 7.296 1.00 0.76 N ATOM 542 CA ASP A 37 12.450 -1.306 7.660 1.00 0.84 C ATOM 543 C ASP A 37 12.447 -2.315 6.521 1.00 0.79 C ATOM 544 O ASP A 37 13.136 -3.326 6.590 1.00 0.97 O ATOM 545 CB ASP A 37 11.842 -1.959 8.918 1.00 0.93 C ATOM 546 CG ASP A 37 11.994 -1.144 10.192 1.00 1.26 C ATOM 547 OD1 ASP A 37 13.093 -1.123 10.785 1.00 1.31 O ATOM 548 OD2 ASP A 37 11.005 -0.563 10.659 1.00 1.98 O ATOM 0 H ASP A 37 10.803 -0.007 7.625 1.00 0.76 H new ATOM 0 HA ASP A 37 13.480 -1.022 7.877 1.00 0.84 H new ATOM 0 HB2 ASP A 37 10.781 -2.138 8.742 1.00 0.93 H new ATOM 0 HB3 ASP A 37 12.309 -2.932 9.067 1.00 0.93 H new ATOM 553 N ILE A 38 11.673 -2.059 5.474 1.00 0.62 N ATOM 554 CA ILE A 38 11.630 -2.975 4.324 1.00 0.62 C ATOM 555 C ILE A 38 12.273 -2.367 3.099 1.00 0.63 C ATOM 556 O ILE A 38 12.029 -2.809 1.980 1.00 0.69 O ATOM 557 CB ILE A 38 10.197 -3.491 3.985 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.217 -2.323 3.807 1.00 0.55 C ATOM 559 CG2 ILE A 38 9.719 -4.433 5.072 1.00 0.72 C ATOM 560 CD1 ILE A 38 7.806 -2.741 3.434 1.00 0.65 C ATOM 0 H ILE A 38 11.072 -1.239 5.390 1.00 0.62 H new ATOM 0 HA ILE A 38 12.211 -3.845 4.632 1.00 0.62 H new ATOM 0 HB ILE A 38 10.238 -4.034 3.040 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.180 -1.751 4.734 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.602 -1.656 3.035 1.00 0.55 H new ATOM 0 HG21 ILE A 38 8.718 -4.790 4.830 1.00 0.72 H new ATOM 0 HG22 ILE A 38 10.399 -5.282 5.143 1.00 0.72 H new ATOM 0 HG23 ILE A 38 9.695 -3.906 6.026 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.180 -1.855 3.328 1.00 0.65 H new ATOM 0 HD12 ILE A 38 7.826 -3.286 2.490 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.398 -3.382 4.215 1.00 0.65 H new ATOM 572 N GLY A 39 13.152 -1.401 3.334 1.00 0.66 N ATOM 573 CA GLY A 39 13.853 -0.719 2.253 1.00 0.76 C ATOM 574 C GLY A 39 12.891 -0.112 1.263 1.00 0.64 C ATOM 575 O GLY A 39 13.002 -0.320 0.047 1.00 0.74 O ATOM 0 H GLY A 39 13.397 -1.071 4.267 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.490 0.062 2.668 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.507 -1.425 1.740 1.00 0.76 H new ATOM 579 N TYR A 40 11.923 0.601 1.770 1.00 0.50 N ATOM 580 CA TYR A 40 10.926 1.177 0.934 1.00 0.41 C ATOM 581 C TYR A 40 11.108 2.651 0.876 1.00 0.40 C ATOM 582 O TYR A 40 11.350 3.303 1.899 1.00 0.57 O ATOM 583 CB TYR A 40 9.539 0.879 1.471 1.00 0.43 C ATOM 584 CG TYR A 40 8.578 0.432 0.433 1.00 0.41 C ATOM 585 CD1 TYR A 40 8.573 -0.871 -0.050 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.655 1.317 -0.051 1.00 0.65 C ATOM 587 CE1 TYR A 40 7.652 -1.264 -0.993 1.00 0.99 C ATOM 588 CE2 TYR A 40 6.744 0.945 -0.989 1.00 0.97 C ATOM 589 CZ TYR A 40 6.845 -0.441 -1.527 1.00 1.10 C ATOM 590 OH TYR A 40 5.797 -0.763 -2.389 1.00 1.52 O ATOM 0 H TYR A 40 11.810 0.793 2.765 1.00 0.50 H new ATOM 0 HA TYR A 40 11.027 0.746 -0.062 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.615 0.109 2.239 1.00 0.43 H new ATOM 0 HB3 TYR A 40 9.147 1.774 1.955 1.00 0.43 H new ATOM 0 HD1 TYR A 40 9.299 -1.581 0.318 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.650 2.332 0.319 1.00 0.65 H new ATOM 0 HE1 TYR A 40 7.614 -2.302 -1.288 1.00 0.99 H new ATOM 0 HE2 TYR A 40 5.978 1.626 -1.330 1.00 0.97 H new ATOM 0 HH TYR A 40 5.921 -1.674 -2.729 1.00 1.52 H new ATOM 600 N ASP A 41 11.047 3.161 -0.291 1.00 0.45 N ATOM 601 CA ASP A 41 11.048 4.567 -0.514 1.00 0.57 C ATOM 602 C ASP A 41 9.613 4.970 -0.745 1.00 0.46 C ATOM 603 O ASP A 41 8.810 4.170 -1.258 1.00 0.44 O ATOM 604 CB ASP A 41 11.915 4.923 -1.724 1.00 0.78 C ATOM 605 CG ASP A 41 11.451 4.257 -2.993 1.00 1.35 C ATOM 606 OD1 ASP A 41 11.747 3.071 -3.193 1.00 1.88 O ATOM 607 OD2 ASP A 41 10.772 4.914 -3.804 1.00 2.04 O ATOM 0 H ASP A 41 10.993 2.606 -1.145 1.00 0.45 H new ATOM 0 HA ASP A 41 11.467 5.097 0.341 1.00 0.57 H new ATOM 0 HB2 ASP A 41 11.909 6.004 -1.864 1.00 0.78 H new ATOM 0 HB3 ASP A 41 12.946 4.633 -1.524 1.00 0.78 H new ATOM 612 N SER A 42 9.259 6.159 -0.359 1.00 0.46 N ATOM 613 CA SER A 42 7.905 6.601 -0.495 1.00 0.47 C ATOM 614 C SER A 42 7.484 6.840 -1.944 1.00 0.45 C ATOM 615 O SER A 42 6.305 6.880 -2.227 1.00 0.49 O ATOM 616 CB SER A 42 7.593 7.761 0.440 1.00 0.66 C ATOM 617 OG SER A 42 8.804 8.507 0.721 1.00 1.03 O ATOM 0 H SER A 42 9.893 6.843 0.054 1.00 0.46 H new ATOM 0 HA SER A 42 7.273 5.774 -0.171 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.849 8.416 -0.014 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.163 7.386 1.369 1.00 0.66 H new ATOM 622 N LEU A 43 8.445 6.937 -2.860 1.00 0.51 N ATOM 623 CA LEU A 43 8.118 7.057 -4.278 1.00 0.63 C ATOM 624 C LEU A 43 7.490 5.726 -4.727 1.00 0.56 C ATOM 625 O LEU A 43 6.444 5.707 -5.388 1.00 0.61 O ATOM 626 CB LEU A 43 9.390 7.418 -5.098 1.00 0.82 C ATOM 627 CG LEU A 43 9.236 7.767 -6.606 1.00 1.11 C ATOM 628 CD1 LEU A 43 10.529 8.342 -7.118 1.00 1.63 C ATOM 629 CD2 LEU A 43 8.890 6.548 -7.452 1.00 1.86 C ATOM 0 H LEU A 43 9.443 6.935 -2.650 1.00 0.51 H new ATOM 0 HA LEU A 43 7.404 7.863 -4.450 1.00 0.63 H new ATOM 0 HB2 LEU A 43 9.867 8.268 -4.610 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.081 6.578 -5.023 1.00 0.82 H new ATOM 0 HG LEU A 43 8.419 8.484 -6.689 1.00 1.11 H new ATOM 0 HD11 LEU A 43 10.425 8.588 -8.175 1.00 1.63 H new ATOM 0 HD12 LEU A 43 10.773 9.245 -6.558 1.00 1.63 H new ATOM 0 HD13 LEU A 43 11.327 7.611 -6.993 1.00 1.63 H new ATOM 0 HD21 LEU A 43 8.794 6.845 -8.496 1.00 1.86 H new ATOM 0 HD22 LEU A 43 9.681 5.804 -7.358 1.00 1.86 H new ATOM 0 HD23 LEU A 43 7.948 6.122 -7.108 1.00 1.86 H new ATOM 641 N ALA A 44 8.123 4.621 -4.337 1.00 0.50 N ATOM 642 CA ALA A 44 7.598 3.282 -4.592 1.00 0.48 C ATOM 643 C ALA A 44 6.247 3.125 -3.923 1.00 0.41 C ATOM 644 O ALA A 44 5.337 2.518 -4.470 1.00 0.47 O ATOM 645 CB ALA A 44 8.561 2.214 -4.083 1.00 0.51 C ATOM 0 H ALA A 44 9.012 4.629 -3.837 1.00 0.50 H new ATOM 0 HA ALA A 44 7.485 3.154 -5.669 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.148 1.226 -4.284 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.520 2.317 -4.591 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.704 2.335 -3.009 1.00 0.51 H new ATOM 651 N LEU A 45 6.124 3.709 -2.748 1.00 0.34 N ATOM 652 CA LEU A 45 4.894 3.688 -1.986 1.00 0.31 C ATOM 653 C LEU A 45 3.770 4.403 -2.751 1.00 0.32 C ATOM 654 O LEU A 45 2.654 3.883 -2.849 1.00 0.34 O ATOM 655 CB LEU A 45 5.136 4.312 -0.605 1.00 0.29 C ATOM 656 CG LEU A 45 3.945 4.394 0.343 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.335 3.024 0.550 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.393 4.971 1.673 1.00 0.86 C ATOM 0 H LEU A 45 6.883 4.216 -2.292 1.00 0.34 H new ATOM 0 HA LEU A 45 4.573 2.657 -1.841 1.00 0.31 H new ATOM 0 HB2 LEU A 45 5.922 3.742 -0.110 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.519 5.322 -0.753 1.00 0.29 H new ATOM 0 HG LEU A 45 3.188 5.044 -0.097 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.486 3.102 1.229 1.00 0.86 H new ATOM 0 HD12 LEU A 45 2.998 2.627 -0.408 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.081 2.354 0.977 1.00 0.86 H new ATOM 0 HD21 LEU A 45 3.541 5.029 2.350 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.159 4.329 2.108 1.00 0.86 H new ATOM 0 HD23 LEU A 45 4.801 5.969 1.517 1.00 0.86 H new ATOM 670 N MET A 46 4.087 5.566 -3.313 1.00 0.35 N ATOM 671 CA MET A 46 3.137 6.334 -4.128 1.00 0.39 C ATOM 672 C MET A 46 2.705 5.513 -5.327 1.00 0.41 C ATOM 673 O MET A 46 1.514 5.421 -5.633 1.00 0.46 O ATOM 674 CB MET A 46 3.762 7.639 -4.649 1.00 0.46 C ATOM 675 CG MET A 46 4.225 8.604 -3.583 1.00 0.50 C ATOM 676 SD MET A 46 2.899 9.166 -2.501 1.00 0.85 S ATOM 677 CE MET A 46 1.862 10.048 -3.657 1.00 1.73 C ATOM 0 H MET A 46 5.003 6.005 -3.220 1.00 0.35 H new ATOM 0 HA MET A 46 2.285 6.573 -3.491 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.613 7.387 -5.282 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.032 8.145 -5.281 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.997 8.125 -2.981 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.685 9.469 -4.061 1.00 0.50 H new ATOM 0 HE1 MET A 46 0.814 9.860 -3.422 1.00 1.73 H new ATOM 0 HE2 MET A 46 2.064 11.117 -3.585 1.00 1.73 H new ATOM 0 HE3 MET A 46 2.074 9.706 -4.670 1.00 1.73 H new ATOM 687 N GLU A 47 3.684 4.915 -5.981 1.00 0.40 N ATOM 688 CA GLU A 47 3.489 4.108 -7.180 1.00 0.44 C ATOM 689 C GLU A 47 2.544 2.920 -6.846 1.00 0.42 C ATOM 690 O GLU A 47 1.556 2.677 -7.557 1.00 0.50 O ATOM 691 CB GLU A 47 4.893 3.675 -7.676 1.00 0.49 C ATOM 692 CG GLU A 47 5.050 3.393 -9.186 1.00 0.71 C ATOM 693 CD GLU A 47 4.565 2.043 -9.651 1.00 0.88 C ATOM 694 OE1 GLU A 47 3.369 1.880 -9.949 1.00 1.43 O ATOM 695 OE2 GLU A 47 5.393 1.114 -9.762 1.00 1.63 O ATOM 0 H GLU A 47 4.660 4.976 -5.690 1.00 0.40 H new ATOM 0 HA GLU A 47 3.004 4.659 -7.986 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.604 4.455 -7.402 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.181 2.775 -7.132 1.00 0.49 H new ATOM 0 HG2 GLU A 47 4.512 4.163 -9.739 1.00 0.71 H new ATOM 0 HG3 GLU A 47 6.104 3.491 -9.448 1.00 0.71 H new ATOM 702 N THR A 48 2.820 2.247 -5.733 1.00 0.38 N ATOM 703 CA THR A 48 1.967 1.181 -5.212 1.00 0.38 C ATOM 704 C THR A 48 0.521 1.693 -4.967 1.00 0.37 C ATOM 705 O THR A 48 -0.448 1.153 -5.534 1.00 0.41 O ATOM 706 CB THR A 48 2.580 0.637 -3.887 1.00 0.39 C ATOM 707 OG1 THR A 48 3.833 0.006 -4.176 1.00 0.47 O ATOM 708 CG2 THR A 48 1.658 -0.365 -3.196 1.00 0.42 C ATOM 0 H THR A 48 3.647 2.426 -5.163 1.00 0.38 H new ATOM 0 HA THR A 48 1.915 0.379 -5.948 1.00 0.38 H new ATOM 0 HB THR A 48 2.718 1.480 -3.210 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.330 -0.132 -3.343 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.127 -0.717 -2.277 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.710 0.117 -2.958 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.478 -1.211 -3.859 1.00 0.42 H new ATOM 716 N ALA A 49 0.393 2.737 -4.146 1.00 0.35 N ATOM 717 CA ALA A 49 -0.903 3.294 -3.766 1.00 0.38 C ATOM 718 C ALA A 49 -1.733 3.718 -4.978 1.00 0.40 C ATOM 719 O ALA A 49 -2.893 3.330 -5.096 1.00 0.42 O ATOM 720 CB ALA A 49 -0.723 4.465 -2.808 1.00 0.42 C ATOM 0 H ALA A 49 1.187 3.220 -3.726 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.454 2.501 -3.260 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.699 4.866 -2.537 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.208 4.124 -1.910 1.00 0.42 H new ATOM 0 HB3 ALA A 49 -0.132 5.243 -3.292 1.00 0.42 H new ATOM 726 N ALA A 50 -1.110 4.445 -5.905 1.00 0.43 N ATOM 727 CA ALA A 50 -1.799 4.975 -7.091 1.00 0.48 C ATOM 728 C ALA A 50 -2.378 3.867 -7.952 1.00 0.47 C ATOM 729 O ALA A 50 -3.432 4.037 -8.574 1.00 0.51 O ATOM 730 CB ALA A 50 -0.859 5.837 -7.920 1.00 0.58 C ATOM 0 H ALA A 50 -0.120 4.684 -5.860 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.625 5.589 -6.733 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.390 6.219 -8.792 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.504 6.673 -7.317 1.00 0.58 H new ATOM 0 HB3 ALA A 50 -0.008 5.238 -8.246 1.00 0.58 H new ATOM 736 N ARG A 51 -1.706 2.732 -7.968 1.00 0.46 N ATOM 737 CA ARG A 51 -2.141 1.591 -8.753 1.00 0.51 C ATOM 738 C ARG A 51 -3.445 1.059 -8.177 1.00 0.49 C ATOM 739 O ARG A 51 -4.416 0.848 -8.895 1.00 0.62 O ATOM 740 CB ARG A 51 -1.072 0.503 -8.716 1.00 0.57 C ATOM 741 CG ARG A 51 -1.301 -0.666 -9.671 1.00 0.79 C ATOM 742 CD ARG A 51 -0.200 -1.701 -9.511 1.00 0.80 C ATOM 743 NE ARG A 51 1.122 -1.077 -9.598 1.00 1.38 N ATOM 744 CZ ARG A 51 2.156 -1.366 -8.811 1.00 1.81 C ATOM 745 NH1 ARG A 51 2.215 -2.523 -8.180 1.00 1.82 N ATOM 746 NH2 ARG A 51 3.172 -0.545 -8.748 1.00 2.77 N ATOM 0 H ARG A 51 -0.847 2.574 -7.440 1.00 0.46 H new ATOM 0 HA ARG A 51 -2.298 1.895 -9.788 1.00 0.51 H new ATOM 0 HB2 ARG A 51 -0.107 0.956 -8.946 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -1.007 0.114 -7.700 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -2.270 -1.123 -9.472 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.324 -0.305 -10.699 1.00 0.79 H new ATOM 0 HD2 ARG A 51 -0.306 -2.205 -8.550 1.00 0.80 H new ATOM 0 HD3 ARG A 51 -0.298 -2.464 -10.283 1.00 0.80 H new ATOM 0 HE ARG A 51 1.261 -0.367 -10.317 1.00 1.38 H new ATOM 0 HH11 ARG A 51 1.465 -3.204 -8.293 1.00 1.82 H new ATOM 0 HH12 ARG A 51 3.011 -2.736 -7.579 1.00 1.82 H new ATOM 0 HH21 ARG A 51 3.170 0.312 -9.300 1.00 2.77 H new ATOM 0 HH22 ARG A 51 3.967 -0.762 -8.146 1.00 2.77 H new ATOM 760 N LEU A 52 -3.468 0.905 -6.864 1.00 0.41 N ATOM 761 CA LEU A 52 -4.640 0.404 -6.157 1.00 0.40 C ATOM 762 C LEU A 52 -5.776 1.419 -6.229 1.00 0.37 C ATOM 763 O LEU A 52 -6.936 1.055 -6.476 1.00 0.41 O ATOM 764 CB LEU A 52 -4.287 0.078 -4.703 1.00 0.39 C ATOM 765 CG LEU A 52 -3.223 -1.009 -4.501 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.904 -1.181 -3.026 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.684 -2.334 -5.100 1.00 0.56 C ATOM 0 H LEU A 52 -2.678 1.123 -6.257 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.974 -0.515 -6.638 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.942 0.992 -4.219 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.197 -0.231 -4.189 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.316 -0.693 -5.017 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -2.147 -1.956 -2.905 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.527 -0.241 -2.623 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.808 -1.469 -2.489 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.915 -3.090 -4.946 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.607 -2.651 -4.615 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.860 -2.209 -6.168 1.00 0.56 H new ATOM 779 N GLU A 53 -5.425 2.687 -6.059 1.00 0.37 N ATOM 780 CA GLU A 53 -6.315 3.782 -6.139 1.00 0.38 C ATOM 781 C GLU A 53 -7.057 3.816 -7.460 1.00 0.40 C ATOM 782 O GLU A 53 -8.290 3.845 -7.488 1.00 0.44 O ATOM 783 CB GLU A 53 -5.521 5.043 -5.988 1.00 0.46 C ATOM 784 CG GLU A 53 -5.239 5.518 -4.594 1.00 0.64 C ATOM 785 CD GLU A 53 -4.603 6.875 -4.622 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.316 7.881 -4.617 1.00 1.52 O ATOM 787 OE2 GLU A 53 -3.354 6.949 -4.611 1.00 2.19 O ATOM 0 H GLU A 53 -4.466 2.967 -5.854 1.00 0.37 H new ATOM 0 HA GLU A 53 -7.058 3.683 -5.347 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.567 4.903 -6.496 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.048 5.838 -6.515 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -6.166 5.556 -4.022 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.581 4.811 -4.089 1.00 0.64 H new ATOM 794 N SER A 54 -6.309 3.788 -8.532 1.00 0.44 N ATOM 795 CA SER A 54 -6.854 3.874 -9.869 1.00 0.51 C ATOM 796 C SER A 54 -7.586 2.591 -10.275 1.00 0.51 C ATOM 797 O SER A 54 -8.507 2.619 -11.094 1.00 0.58 O ATOM 798 CB SER A 54 -5.720 4.168 -10.843 1.00 0.61 C ATOM 799 OG SER A 54 -4.992 5.322 -10.423 1.00 1.18 O ATOM 0 H SER A 54 -5.293 3.704 -8.505 1.00 0.44 H new ATOM 0 HA SER A 54 -7.589 4.678 -9.892 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.051 3.310 -10.902 1.00 0.61 H new ATOM 0 HB3 SER A 54 -6.123 4.328 -11.843 1.00 0.61 H new ATOM 0 HG SER A 54 -4.349 5.068 -9.728 1.00 1.18 H new ATOM 805 N ARG A 55 -7.192 1.477 -9.699 1.00 0.49 N ATOM 806 CA ARG A 55 -7.789 0.211 -10.056 1.00 0.53 C ATOM 807 C ARG A 55 -9.119 -0.010 -9.341 1.00 0.54 C ATOM 808 O ARG A 55 -10.056 -0.509 -9.931 1.00 0.67 O ATOM 809 CB ARG A 55 -6.824 -0.951 -9.769 1.00 0.60 C ATOM 810 CG ARG A 55 -7.341 -2.316 -10.204 1.00 0.76 C ATOM 811 CD ARG A 55 -6.347 -3.426 -9.885 1.00 0.93 C ATOM 812 NE ARG A 55 -5.074 -3.266 -10.581 1.00 1.46 N ATOM 813 CZ ARG A 55 -3.973 -4.003 -10.358 1.00 2.05 C ATOM 814 NH1 ARG A 55 -3.969 -4.952 -9.415 1.00 2.15 N ATOM 815 NH2 ARG A 55 -2.885 -3.784 -11.078 1.00 2.93 N ATOM 0 H ARG A 55 -6.465 1.422 -8.986 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.990 0.240 -11.127 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.878 -0.756 -10.274 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.615 -0.979 -8.700 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.288 -2.522 -9.705 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.541 -2.304 -11.275 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -6.167 -3.448 -8.810 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -6.785 -4.387 -10.155 1.00 0.93 H new ATOM 0 HE ARG A 55 -5.016 -2.537 -11.293 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -4.807 -5.121 -8.858 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -3.128 -5.506 -9.253 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -2.886 -3.060 -11.796 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -2.045 -4.339 -10.915 1.00 2.93 H new ATOM 829 N TYR A 56 -9.206 0.367 -8.078 1.00 0.51 N ATOM 830 CA TYR A 56 -10.412 0.060 -7.307 1.00 0.59 C ATOM 831 C TYR A 56 -11.320 1.254 -7.069 1.00 0.64 C ATOM 832 O TYR A 56 -12.518 1.084 -6.804 1.00 0.81 O ATOM 833 CB TYR A 56 -10.055 -0.668 -6.014 1.00 0.66 C ATOM 834 CG TYR A 56 -9.327 -1.955 -6.305 1.00 0.71 C ATOM 835 CD1 TYR A 56 -10.011 -3.088 -6.716 1.00 0.89 C ATOM 836 CD2 TYR A 56 -7.958 -2.049 -6.110 1.00 0.71 C ATOM 837 CE1 TYR A 56 -9.352 -4.276 -6.922 1.00 0.99 C ATOM 838 CE2 TYR A 56 -7.290 -3.232 -6.325 1.00 0.82 C ATOM 839 CZ TYR A 56 -7.992 -4.291 -6.954 1.00 0.95 C ATOM 840 OH TYR A 56 -7.332 -5.525 -6.913 1.00 1.09 O ATOM 0 H TYR A 56 -8.481 0.873 -7.569 1.00 0.51 H new ATOM 0 HA TYR A 56 -11.008 -0.612 -7.925 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.432 -0.026 -5.391 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.962 -0.879 -5.448 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -11.078 -3.036 -6.877 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -7.407 -1.179 -5.784 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -9.910 -5.191 -7.057 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -6.260 -3.351 -6.023 1.00 0.82 H new ATOM 0 HH TYR A 56 -6.363 -5.379 -6.944 1.00 1.09 H new ATOM 850 N GLY A 57 -10.778 2.443 -7.172 1.00 0.59 N ATOM 851 CA GLY A 57 -11.594 3.625 -7.027 1.00 0.67 C ATOM 852 C GLY A 57 -11.487 4.274 -5.664 1.00 0.66 C ATOM 853 O GLY A 57 -12.493 4.450 -4.974 1.00 0.88 O ATOM 0 H GLY A 57 -9.790 2.618 -7.353 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.307 4.350 -7.789 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.635 3.362 -7.214 1.00 0.67 H new ATOM 857 N VAL A 58 -10.274 4.618 -5.256 1.00 0.49 N ATOM 858 CA VAL A 58 -10.069 5.324 -3.990 1.00 0.47 C ATOM 859 C VAL A 58 -9.213 6.565 -4.224 1.00 0.44 C ATOM 860 O VAL A 58 -8.764 6.797 -5.358 1.00 0.46 O ATOM 861 CB VAL A 58 -9.466 4.442 -2.836 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.314 3.227 -2.587 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.051 4.006 -3.121 1.00 0.64 C ATOM 0 H VAL A 58 -9.419 4.423 -5.776 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.061 5.607 -3.639 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.455 5.073 -1.947 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -9.874 2.635 -1.784 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.319 3.537 -2.301 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.365 2.626 -3.495 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -7.683 3.400 -2.293 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.029 3.418 -4.038 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.416 4.884 -3.238 1.00 0.64 H new ATOM 873 N SER A 59 -9.006 7.366 -3.206 1.00 0.46 N ATOM 874 CA SER A 59 -8.182 8.556 -3.321 1.00 0.54 C ATOM 875 C SER A 59 -7.353 8.778 -2.051 1.00 0.51 C ATOM 876 O SER A 59 -7.890 9.069 -0.975 1.00 0.66 O ATOM 877 CB SER A 59 -9.065 9.773 -3.612 1.00 0.73 C ATOM 878 OG SER A 59 -9.854 9.546 -4.779 1.00 1.33 O ATOM 0 H SER A 59 -9.400 7.217 -2.277 1.00 0.46 H new ATOM 0 HA SER A 59 -7.486 8.418 -4.149 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.714 9.972 -2.759 1.00 0.73 H new ATOM 0 HB3 SER A 59 -8.443 10.657 -3.752 1.00 0.73 H new ATOM 0 HG SER A 59 -10.415 10.331 -4.953 1.00 1.33 H new ATOM 884 N ILE A 60 -6.060 8.611 -2.181 1.00 0.47 N ATOM 885 CA ILE A 60 -5.121 8.800 -1.096 1.00 0.44 C ATOM 886 C ILE A 60 -4.092 9.871 -1.507 1.00 0.35 C ATOM 887 O ILE A 60 -3.196 9.610 -2.320 1.00 0.37 O ATOM 888 CB ILE A 60 -4.419 7.452 -0.700 1.00 0.52 C ATOM 889 CG1 ILE A 60 -5.490 6.440 -0.235 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.361 7.672 0.397 1.00 0.50 C ATOM 891 CD1 ILE A 60 -4.968 5.066 0.115 1.00 0.61 C ATOM 0 H ILE A 60 -5.620 8.335 -3.059 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.660 9.140 -0.212 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.900 7.055 -1.572 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -6.000 6.850 0.637 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -6.237 6.338 -1.023 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.894 6.720 0.648 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.601 8.365 0.036 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.838 8.087 1.285 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -5.797 4.431 0.429 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -4.485 4.627 -0.758 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -4.245 5.147 0.927 1.00 0.61 H new ATOM 903 N PRO A 61 -4.272 11.111 -0.986 1.00 0.38 N ATOM 904 CA PRO A 61 -3.414 12.279 -1.302 1.00 0.40 C ATOM 905 C PRO A 61 -1.925 12.040 -1.026 1.00 0.34 C ATOM 906 O PRO A 61 -1.578 11.233 -0.172 1.00 0.30 O ATOM 907 CB PRO A 61 -3.952 13.373 -0.375 1.00 0.52 C ATOM 908 CG PRO A 61 -5.357 12.973 -0.102 1.00 0.57 C ATOM 909 CD PRO A 61 -5.350 11.478 -0.042 1.00 0.50 C ATOM 0 HA PRO A 61 -3.458 12.522 -2.364 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.371 13.434 0.545 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -3.904 14.354 -0.849 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.710 13.400 0.836 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.025 13.330 -0.886 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.145 11.116 0.965 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.310 11.058 -0.343 1.00 0.50 H new ATOM 917 N ASP A 62 -1.070 12.782 -1.738 1.00 0.43 N ATOM 918 CA ASP A 62 0.412 12.664 -1.664 1.00 0.48 C ATOM 919 C ASP A 62 0.890 12.737 -0.214 1.00 0.43 C ATOM 920 O ASP A 62 1.628 11.870 0.256 1.00 0.47 O ATOM 921 CB ASP A 62 1.117 13.782 -2.491 1.00 0.71 C ATOM 922 CG ASP A 62 0.748 13.817 -3.974 1.00 1.29 C ATOM 923 OD1 ASP A 62 -0.261 14.453 -4.359 1.00 1.64 O ATOM 924 OD2 ASP A 62 1.464 13.186 -4.794 1.00 2.10 O ATOM 0 H ASP A 62 -1.381 13.496 -2.396 1.00 0.43 H new ATOM 0 HA ASP A 62 0.677 11.695 -2.087 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.875 14.748 -2.049 1.00 0.71 H new ATOM 0 HB3 ASP A 62 2.196 13.653 -2.403 1.00 0.71 H new ATOM 929 N ASP A 63 0.411 13.756 0.498 1.00 0.46 N ATOM 930 CA ASP A 63 0.743 13.973 1.925 1.00 0.55 C ATOM 931 C ASP A 63 0.325 12.804 2.794 1.00 0.46 C ATOM 932 O ASP A 63 0.987 12.493 3.749 1.00 0.52 O ATOM 933 CB ASP A 63 0.100 15.272 2.461 1.00 0.78 C ATOM 934 CG ASP A 63 0.150 15.407 3.992 1.00 1.38 C ATOM 935 OD1 ASP A 63 1.238 15.740 4.540 1.00 1.57 O ATOM 936 OD2 ASP A 63 -0.873 15.175 4.671 1.00 2.18 O ATOM 0 H ASP A 63 -0.218 14.460 0.112 1.00 0.46 H new ATOM 0 HA ASP A 63 1.828 14.065 1.976 1.00 0.55 H new ATOM 0 HB2 ASP A 63 0.606 16.128 2.014 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -0.940 15.312 2.136 1.00 0.78 H new ATOM 941 N VAL A 64 -0.750 12.150 2.430 1.00 0.42 N ATOM 942 CA VAL A 64 -1.279 11.040 3.212 1.00 0.43 C ATOM 943 C VAL A 64 -0.565 9.735 2.832 1.00 0.38 C ATOM 944 O VAL A 64 -0.192 8.943 3.698 1.00 0.47 O ATOM 945 CB VAL A 64 -2.813 10.887 2.997 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.382 9.775 3.864 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.529 12.194 3.294 1.00 0.58 C ATOM 0 H VAL A 64 -1.287 12.364 1.589 1.00 0.42 H new ATOM 0 HA VAL A 64 -1.099 11.253 4.266 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.975 10.624 1.952 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.455 9.692 3.692 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.900 8.831 3.608 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -3.200 10.003 4.914 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.600 12.066 3.138 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.345 12.482 4.329 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -3.156 12.973 2.629 1.00 0.58 H new ATOM 957 N ALA A 65 -0.382 9.528 1.537 1.00 0.31 N ATOM 958 CA ALA A 65 0.283 8.339 1.018 1.00 0.35 C ATOM 959 C ALA A 65 1.716 8.275 1.498 1.00 0.43 C ATOM 960 O ALA A 65 2.153 7.269 2.011 1.00 0.53 O ATOM 961 CB ALA A 65 0.226 8.305 -0.492 1.00 0.40 C ATOM 0 H ALA A 65 -0.690 10.179 0.815 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.245 7.464 1.397 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.729 7.409 -0.855 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.814 8.294 -0.817 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.723 9.188 -0.895 1.00 0.40 H new ATOM 967 N GLY A 66 2.424 9.372 1.414 1.00 0.48 N ATOM 968 CA GLY A 66 3.797 9.397 1.889 1.00 0.61 C ATOM 969 C GLY A 66 3.867 9.678 3.381 1.00 0.63 C ATOM 970 O GLY A 66 4.784 10.357 3.857 1.00 0.88 O ATOM 0 H GLY A 66 2.085 10.253 1.027 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.274 8.441 1.675 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.356 10.160 1.348 1.00 0.61 H new ATOM 974 N ARG A 67 2.895 9.164 4.099 1.00 0.56 N ATOM 975 CA ARG A 67 2.756 9.362 5.528 1.00 0.63 C ATOM 976 C ARG A 67 2.289 8.052 6.181 1.00 0.51 C ATOM 977 O ARG A 67 2.148 7.956 7.410 1.00 0.69 O ATOM 978 CB ARG A 67 1.737 10.477 5.723 1.00 0.84 C ATOM 979 CG ARG A 67 1.448 10.967 7.118 1.00 1.49 C ATOM 980 CD ARG A 67 0.450 12.112 7.024 1.00 2.24 C ATOM 981 NE ARG A 67 0.018 12.615 8.322 1.00 2.85 N ATOM 982 CZ ARG A 67 -0.853 13.621 8.498 1.00 3.81 C ATOM 983 NH1 ARG A 67 -1.312 14.331 7.441 1.00 4.32 N ATOM 984 NH2 ARG A 67 -1.226 13.955 9.725 1.00 4.63 N ATOM 0 H ARG A 67 2.160 8.582 3.698 1.00 0.56 H new ATOM 0 HA ARG A 67 3.701 9.639 5.995 1.00 0.63 H new ATOM 0 HB2 ARG A 67 2.070 11.333 5.136 1.00 0.84 H new ATOM 0 HB3 ARG A 67 0.795 10.141 5.291 1.00 0.84 H new ATOM 0 HG2 ARG A 67 1.043 10.159 7.728 1.00 1.49 H new ATOM 0 HG3 ARG A 67 2.366 11.302 7.601 1.00 1.49 H new ATOM 0 HD2 ARG A 67 0.898 12.928 6.458 1.00 2.24 H new ATOM 0 HD3 ARG A 67 -0.423 11.777 6.464 1.00 2.24 H new ATOM 0 HE ARG A 67 0.405 12.171 9.155 1.00 2.85 H new ATOM 0 HH11 ARG A 67 -0.996 14.104 6.498 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -1.974 15.093 7.587 1.00 4.32 H new ATOM 0 HH21 ARG A 67 -0.852 13.449 10.527 1.00 4.63 H new ATOM 0 HH22 ARG A 67 -1.887 14.718 9.867 1.00 4.63 H new ATOM 998 N VAL A 68 2.033 7.041 5.360 1.00 0.39 N ATOM 999 CA VAL A 68 1.654 5.739 5.868 1.00 0.37 C ATOM 1000 C VAL A 68 2.907 4.909 6.077 1.00 0.38 C ATOM 1001 O VAL A 68 3.398 4.270 5.181 1.00 0.58 O ATOM 1002 CB VAL A 68 0.581 5.006 4.975 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.732 5.735 5.082 1.00 0.50 C ATOM 1004 CG2 VAL A 68 0.979 4.901 3.498 1.00 0.42 C ATOM 0 H VAL A 68 2.082 7.102 4.343 1.00 0.39 H new ATOM 0 HA VAL A 68 1.154 5.878 6.826 1.00 0.37 H new ATOM 0 HB VAL A 68 0.502 3.986 5.352 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.478 5.233 4.466 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -1.062 5.740 6.121 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.608 6.761 4.736 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.194 4.385 2.945 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.116 5.901 3.086 1.00 0.42 H new ATOM 0 HG23 VAL A 68 1.911 4.342 3.411 1.00 0.42 H new ATOM 1014 N ASP A 69 3.463 5.040 7.262 1.00 0.43 N ATOM 1015 CA ASP A 69 4.735 4.419 7.630 1.00 0.52 C ATOM 1016 C ASP A 69 4.622 2.897 7.693 1.00 0.35 C ATOM 1017 O ASP A 69 5.601 2.166 7.465 1.00 0.33 O ATOM 1018 CB ASP A 69 5.202 4.985 8.975 1.00 0.81 C ATOM 1019 CG ASP A 69 6.581 4.528 9.388 1.00 1.27 C ATOM 1020 OD1 ASP A 69 7.555 4.864 8.707 1.00 1.49 O ATOM 1021 OD2 ASP A 69 6.705 3.777 10.373 1.00 2.03 O ATOM 0 H ASP A 69 3.045 5.587 8.014 1.00 0.43 H new ATOM 0 HA ASP A 69 5.471 4.652 6.861 1.00 0.52 H new ATOM 0 HB2 ASP A 69 5.192 6.074 8.923 1.00 0.81 H new ATOM 0 HB3 ASP A 69 4.488 4.696 9.747 1.00 0.81 H new ATOM 1026 N THR A 70 3.438 2.414 7.993 1.00 0.32 N ATOM 1027 CA THR A 70 3.192 0.994 8.036 1.00 0.27 C ATOM 1028 C THR A 70 2.142 0.602 6.975 1.00 0.25 C ATOM 1029 O THR A 70 1.179 1.347 6.733 1.00 0.28 O ATOM 1030 CB THR A 70 2.741 0.543 9.452 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.534 1.215 9.831 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.810 0.866 10.475 1.00 0.41 C ATOM 0 H THR A 70 2.625 2.990 8.212 1.00 0.32 H new ATOM 0 HA THR A 70 4.126 0.480 7.809 1.00 0.27 H new ATOM 0 HB THR A 70 2.571 -0.533 9.421 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.723 2.164 9.985 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.478 0.544 11.462 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.732 0.346 10.214 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.990 1.941 10.486 1.00 0.41 H new ATOM 1040 N PRO A 71 2.309 -0.570 6.318 1.00 0.26 N ATOM 1041 CA PRO A 71 1.399 -1.045 5.257 1.00 0.27 C ATOM 1042 C PRO A 71 -0.038 -1.225 5.735 1.00 0.25 C ATOM 1043 O PRO A 71 -0.983 -1.124 4.942 1.00 0.27 O ATOM 1044 CB PRO A 71 1.998 -2.393 4.843 1.00 0.33 C ATOM 1045 CG PRO A 71 3.421 -2.294 5.246 1.00 0.37 C ATOM 1046 CD PRO A 71 3.419 -1.508 6.521 1.00 0.31 C ATOM 0 HA PRO A 71 1.329 -0.323 4.443 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.498 -3.222 5.344 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.898 -2.561 3.771 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.857 -3.282 5.394 1.00 0.37 H new ATOM 0 HG3 PRO A 71 4.013 -1.796 4.478 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.257 -2.146 7.390 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.364 -0.989 6.679 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.213 -1.456 7.036 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.548 -1.617 7.591 1.00 0.28 C ATOM 1056 C ARG A 72 -2.324 -0.306 7.488 1.00 0.27 C ATOM 1057 O ARG A 72 -3.530 -0.310 7.383 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.526 -2.131 9.044 1.00 0.39 C ATOM 1059 CG ARG A 72 -0.838 -1.216 10.033 1.00 0.80 C ATOM 1060 CD ARG A 72 -0.964 -1.718 11.466 1.00 1.03 C ATOM 1061 NE ARG A 72 -0.306 -3.017 11.701 1.00 1.35 N ATOM 1062 CZ ARG A 72 0.776 -3.176 12.482 1.00 2.07 C ATOM 1063 NH1 ARG A 72 1.455 -2.117 12.898 1.00 2.71 N ATOM 1064 NH2 ARG A 72 1.184 -4.393 12.837 1.00 2.59 N ATOM 0 H ARG A 72 0.545 -1.534 7.714 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.056 -2.379 6.999 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -2.553 -2.291 9.373 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -1.030 -3.101 9.063 1.00 0.39 H new ATOM 0 HG2 ARG A 72 0.217 -1.129 9.772 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -1.268 -0.217 9.961 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -0.535 -0.977 12.140 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -2.021 -1.805 11.719 1.00 1.03 H new ATOM 0 HE ARG A 72 -0.695 -3.842 11.244 1.00 1.35 H new ATOM 0 HH11 ARG A 72 1.157 -1.180 12.625 1.00 2.71 H new ATOM 0 HH12 ARG A 72 2.276 -2.238 13.491 1.00 2.71 H new ATOM 0 HH21 ARG A 72 0.674 -5.216 12.516 1.00 2.59 H new ATOM 0 HH22 ARG A 72 2.007 -4.502 13.430 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.607 0.811 7.463 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.219 2.124 7.337 1.00 0.28 C ATOM 1080 C GLU A 73 -2.714 2.341 5.918 1.00 0.25 C ATOM 1081 O GLU A 73 -3.762 2.929 5.709 1.00 0.26 O ATOM 1082 CB GLU A 73 -1.225 3.207 7.699 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.794 3.208 9.136 1.00 0.46 C ATOM 1084 CD GLU A 73 0.296 4.203 9.373 1.00 1.12 C ATOM 1085 OE1 GLU A 73 0.001 5.399 9.549 1.00 1.36 O ATOM 1086 OE2 GLU A 73 1.472 3.812 9.360 1.00 1.97 O ATOM 0 H GLU A 73 -0.589 0.830 7.529 1.00 0.24 H new ATOM 0 HA GLU A 73 -3.065 2.174 8.022 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.342 3.096 7.069 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.664 4.177 7.465 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -1.647 3.440 9.774 1.00 0.46 H new ATOM 0 HG3 GLU A 73 -0.448 2.213 9.415 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.965 1.825 4.955 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.318 1.954 3.541 1.00 0.25 C ATOM 1095 C LEU A 74 -3.631 1.189 3.312 1.00 0.25 C ATOM 1096 O LEU A 74 -4.578 1.701 2.698 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.180 1.364 2.666 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.016 1.897 1.215 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.171 1.228 0.546 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.265 1.694 0.367 1.00 0.88 C ATOM 0 H LEU A 74 -1.102 1.309 5.125 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.448 3.001 3.266 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.238 1.529 3.189 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.329 0.286 2.610 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.848 2.971 1.290 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.278 1.608 -0.470 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.077 1.445 1.112 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.012 0.150 0.515 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.092 2.085 -0.635 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.495 0.630 0.307 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.103 2.221 0.822 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.695 -0.020 3.859 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.888 -0.834 3.748 1.00 0.29 C ATOM 1114 C LEU A 75 -6.020 -0.243 4.589 1.00 0.29 C ATOM 1115 O LEU A 75 -7.167 -0.363 4.229 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.605 -2.298 4.127 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.798 -3.275 4.041 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.420 -3.270 2.646 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.356 -4.682 4.415 1.00 0.45 C ATOM 0 H LEU A 75 -2.933 -0.453 4.382 1.00 0.26 H new ATOM 0 HA LEU A 75 -5.207 -0.830 2.706 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.811 -2.671 3.479 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -4.220 -2.318 5.147 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.557 -2.941 4.749 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -7.257 -3.968 2.618 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.776 -2.267 2.410 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.672 -3.572 1.913 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -6.207 -5.360 4.350 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.576 -5.012 3.730 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.968 -4.683 5.434 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.669 0.431 5.675 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.654 1.095 6.552 1.00 0.32 C ATOM 1133 C ASP A 76 -7.350 2.202 5.795 1.00 0.29 C ATOM 1134 O ASP A 76 -8.584 2.344 5.851 1.00 0.33 O ATOM 1135 CB ASP A 76 -5.971 1.681 7.793 1.00 0.37 C ATOM 1136 CG ASP A 76 -6.910 2.489 8.659 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.611 1.908 9.507 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -6.976 3.718 8.498 1.00 0.54 O ATOM 0 H ASP A 76 -4.702 0.539 5.982 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.383 0.351 6.871 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.548 0.870 8.385 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.141 2.313 7.479 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.551 2.975 5.082 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.040 4.046 4.245 1.00 0.24 C ATOM 1145 C LEU A 77 -7.954 3.492 3.176 1.00 0.24 C ATOM 1146 O LEU A 77 -9.088 3.931 3.031 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.880 4.780 3.586 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.936 5.551 4.499 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.828 6.160 3.679 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.688 6.635 5.250 1.00 0.44 C ATOM 0 H LEU A 77 -5.536 2.873 5.070 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.594 4.745 4.871 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.291 4.051 3.029 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.292 5.479 2.858 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.509 4.863 5.229 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.153 6.712 4.333 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.276 5.370 3.170 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.253 6.839 2.940 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.997 7.175 5.897 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.135 7.328 4.537 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.473 6.181 5.855 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.469 2.492 2.456 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.248 1.877 1.405 1.00 0.25 C ATOM 1164 C ILE A 78 -9.485 1.166 1.961 1.00 0.29 C ATOM 1165 O ILE A 78 -10.526 1.137 1.322 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.391 0.962 0.477 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.413 1.832 -0.328 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.255 0.118 -0.451 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.632 1.093 -1.391 1.00 0.32 C ATOM 0 H ILE A 78 -6.539 2.093 2.584 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.610 2.683 0.767 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.833 0.266 1.103 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.972 2.638 -0.803 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.709 2.296 0.363 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.616 -0.503 -1.078 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.911 -0.519 0.142 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.858 0.772 -1.082 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.969 1.789 -1.905 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.040 0.305 -0.926 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.323 0.652 -2.109 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.377 0.639 3.164 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.524 0.045 3.856 1.00 0.41 C ATOM 1183 C ASN A 79 -11.604 1.066 4.049 1.00 0.41 C ATOM 1184 O ASN A 79 -12.740 0.854 3.648 1.00 0.53 O ATOM 1185 CB ASN A 79 -10.149 -0.545 5.224 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.899 -2.043 5.220 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -10.168 -2.720 6.217 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.369 -2.572 4.147 1.00 0.71 N ATOM 0 H ASN A 79 -8.505 0.606 3.693 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.878 -0.768 3.223 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.254 -0.042 5.589 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.949 -0.325 5.931 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -9.166 -3.571 4.118 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -9.159 -1.985 3.340 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.219 2.211 4.587 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.174 3.264 4.866 1.00 0.45 C ATOM 1197 C GLY A 80 -12.725 3.880 3.604 1.00 0.43 C ATOM 1198 O GLY A 80 -13.832 4.399 3.584 1.00 0.55 O ATOM 0 H GLY A 80 -10.255 2.432 4.838 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -12.994 2.861 5.460 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.695 4.037 5.467 1.00 0.45 H new ATOM 1202 N ALA A 81 -11.957 3.806 2.552 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.340 4.365 1.290 1.00 0.36 C ATOM 1204 C ALA A 81 -13.267 3.422 0.520 1.00 0.34 C ATOM 1205 O ALA A 81 -14.354 3.822 0.101 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.104 4.693 0.482 1.00 0.38 C ATOM 0 H ALA A 81 -11.043 3.353 2.549 1.00 0.34 H new ATOM 0 HA ALA A 81 -12.897 5.284 1.472 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.399 5.118 -0.477 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.494 5.414 1.026 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.527 3.784 0.314 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.854 2.165 0.377 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.617 1.163 -0.379 1.00 0.31 C ATOM 1214 C LEU A 82 -14.909 0.763 0.303 1.00 0.40 C ATOM 1215 O LEU A 82 -15.913 0.506 -0.368 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.789 -0.100 -0.670 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.735 -0.023 -1.781 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -11.055 -1.374 -1.928 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.388 0.375 -3.100 1.00 0.41 C ATOM 0 H LEU A 82 -11.986 1.809 0.778 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.866 1.652 -1.321 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.284 -0.389 0.252 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.481 -0.904 -0.920 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.993 0.730 -1.517 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.306 -1.320 -2.718 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.573 -1.643 -0.988 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.798 -2.129 -2.184 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.629 0.426 -3.881 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -13.139 -0.366 -3.372 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.863 1.350 -2.991 1.00 0.41 H new ATOM 1231 N ALA A 83 -14.903 0.716 1.625 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.092 0.308 2.371 1.00 0.56 C ATOM 1233 C ALA A 83 -17.157 1.382 2.323 1.00 0.67 C ATOM 1234 O ALA A 83 -18.352 1.106 2.473 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.743 -0.028 3.807 1.00 0.67 C ATOM 0 H ALA A 83 -14.097 0.952 2.204 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.490 -0.589 1.897 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.645 -0.328 4.340 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.022 -0.845 3.825 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.310 0.848 4.291 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.727 2.592 2.059 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.602 3.730 2.024 1.00 1.04 C ATOM 1243 C GLU A 84 -17.819 4.167 0.563 1.00 1.08 C ATOM 1244 O GLU A 84 -18.323 5.253 0.266 1.00 1.41 O ATOM 1245 CB GLU A 84 -16.978 4.825 2.882 1.00 1.29 C ATOM 1246 CG GLU A 84 -17.839 6.034 3.126 1.00 1.69 C ATOM 1247 CD GLU A 84 -17.237 6.927 4.152 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -16.257 7.629 3.853 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -17.704 6.915 5.301 1.00 2.44 O ATOM 0 H GLU A 84 -15.751 2.812 1.861 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.586 3.495 2.429 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.706 4.395 3.846 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -16.053 5.151 2.406 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -17.970 6.584 2.194 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -18.830 5.718 3.452 1.00 1.69 H new ATOM 1256 N ALA A 85 -17.455 3.299 -0.340 1.00 1.08 N ATOM 1257 CA ALA A 85 -17.648 3.533 -1.748 1.00 1.26 C ATOM 1258 C ALA A 85 -18.685 2.564 -2.245 1.00 1.86 C ATOM 1259 O ALA A 85 -18.822 1.463 -1.686 1.00 2.41 O ATOM 1260 CB ALA A 85 -16.345 3.334 -2.507 1.00 1.50 C ATOM 0 H ALA A 85 -17.014 2.405 -0.121 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.978 4.559 -1.910 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -16.511 3.515 -3.569 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -15.596 4.032 -2.133 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -15.993 2.312 -2.364 1.00 1.50 H new ATOM 1266 N ALA A 86 -19.428 2.941 -3.234 1.00 2.51 N ATOM 1267 CA ALA A 86 -20.391 2.062 -3.810 1.00 3.40 C ATOM 1268 C ALA A 86 -20.078 1.940 -5.279 1.00 3.97 C ATOM 1269 O ALA A 86 -20.802 2.507 -6.118 1.00 4.31 O ATOM 1270 CB ALA A 86 -21.809 2.570 -3.568 1.00 4.16 C ATOM 1271 OXT ALA A 86 -19.030 1.344 -5.602 1.00 4.46 O ATOM 0 H ALA A 86 -19.384 3.865 -3.664 1.00 2.51 H new ATOM 0 HA ALA A 86 -20.339 1.078 -3.343 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -22.524 1.881 -4.018 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -21.994 2.636 -2.496 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -21.924 3.556 -4.017 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 8.979 9.864 0.008 1.00 1.21 P HETATM 1279 O26 SXM A 87 9.343 9.593 -1.396 1.00 1.74 O HETATM 1280 O23 SXM A 87 9.906 10.667 0.843 1.00 1.80 O HETATM 1281 O27 SXM A 87 7.565 10.513 0.077 1.00 1.38 O HETATM 1282 C28 SXM A 87 7.365 11.791 -0.609 1.00 1.45 C HETATM 1283 C29 SXM A 87 5.988 12.393 -0.267 1.00 1.80 C HETATM 1284 C30 SXM A 87 4.943 11.422 -0.763 1.00 2.11 C HETATM 1285 C31 SXM A 87 5.841 12.563 1.239 1.00 2.36 C HETATM 1286 C32 SXM A 87 5.764 13.798 -0.980 1.00 2.39 C HETATM 1287 O33 SXM A 87 5.384 13.661 -2.360 1.00 2.90 O HETATM 1288 C34 SXM A 87 6.982 14.720 -0.904 1.00 3.07 C HETATM 1289 O35 SXM A 87 7.770 14.745 0.059 1.00 3.59 O HETATM 1290 N36 SXM A 87 7.121 15.459 -1.956 1.00 3.60 N HETATM 1291 C37 SXM A 87 8.202 16.418 -2.187 1.00 4.62 C HETATM 1292 C38 SXM A 87 8.236 16.942 -3.637 1.00 5.30 C HETATM 1293 C39 SXM A 87 8.205 15.837 -4.700 1.00 5.85 C HETATM 1294 O40 SXM A 87 8.188 14.629 -4.403 1.00 6.03 O HETATM 1295 N41 SXM A 87 8.199 16.254 -5.943 1.00 6.44 N HETATM 1296 C42 SXM A 87 8.151 15.346 -7.070 1.00 7.23 C HETATM 1297 C43 SXM A 87 9.245 15.590 -8.081 1.00 7.98 C HETATM 1298 S1 SXM A 87 9.179 14.317 -9.247 1.00 8.65 S HETATM 1299 C1 SXM A 87 9.572 12.962 -8.200 1.00 9.38 C HETATM 1300 O1 SXM A 87 10.225 13.055 -7.126 1.00 9.42 O HETATM 1301 C2 SXM A 87 9.071 11.613 -8.692 1.00 10.27 C HETATM 1302 C3 SXM A 87 7.553 11.374 -8.651 1.00 10.74 C HETATM 1303 O3A SXM A 87 7.102 10.339 -9.203 1.00 10.77 O HETATM 1304 O3B SXM A 87 6.782 12.185 -8.063 1.00 11.31 O HETATM 0 HO3B SXM A 87 5.855 12.003 -8.324 1.00 11.31 H new HETATM 0 HO33 SXM A 87 4.694 14.322 -2.576 1.00 2.90 H new HETATM 0 HN41 SXM A 87 8.229 17.257 -6.123 1.00 6.44 H new HETATM 0 HN36 SXM A 87 6.417 15.365 -2.688 1.00 3.60 H new HETATM 0 H43A SXM A 87 9.110 16.558 -8.564 1.00 7.98 H new HETATM 0 H42A SXM A 87 8.225 14.321 -6.705 1.00 7.23 H new HETATM 0 H38A SXM A 87 7.386 17.606 -3.793 1.00 5.30 H new HETATM 0 H37A SXM A 87 8.087 17.260 -1.504 1.00 4.62 H new HETATM 0 H31B SXM A 87 5.934 11.592 1.726 1.00 2.36 H new HETATM 0 H31A SXM A 87 6.621 13.230 1.608 1.00 2.36 H new HETATM 0 H30B SXM A 87 5.049 11.293 -1.840 1.00 2.11 H new HETATM 0 H30A SXM A 87 5.075 10.460 -0.267 1.00 2.11 H new HETATM 0 H28A SXM A 87 8.152 12.489 -0.322 1.00 1.45 H new HETATM 0 H43 SXM A 87 10.219 15.611 -7.592 1.00 7.98 H new HETATM 0 H42 SXM A 87 7.183 15.440 -7.563 1.00 7.23 H new HETATM 0 H38 SXM A 87 9.137 17.540 -3.775 1.00 5.30 H new HETATM 0 H37 SXM A 87 9.156 15.946 -1.954 1.00 4.62 H new HETATM 0 H32 SXM A 87 4.948 14.253 -0.419 1.00 2.39 H new HETATM 0 H31 SXM A 87 4.863 12.989 1.463 1.00 2.36 H new HETATM 0 H30 SXM A 87 3.950 11.811 -0.540 1.00 2.11 H new HETATM 0 H2A SXM A 87 9.407 11.482 -9.721 1.00 10.27 H new HETATM 0 H28 SXM A 87 7.445 11.646 -1.686 1.00 1.45 H new HETATM 0 H2 SXM A 87 9.552 10.836 -8.098 1.00 10.27 H new