USER MOD reduce.3.24.130724 H: found=0, std=0, add=656, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 656 hydrogens (27 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 -162:sc= 1.31 USER MOD Set 1.2: A 48 THR OG1 : rot 76:sc= 2.24 USER MOD Single : A 1 MET CE :methyl -144:sc= -0.134 (180deg=-0.645) USER MOD Single : A 1 MET N :NH3+ -125:sc= 0.0244 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -104:sc= 1.81 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0532 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 91:sc= 1.31 USER MOD Single : A 27 SER OG : rot -101:sc= 1.18 USER MOD Single : A 40 TYR OH : rot -130:sc= -0.112 USER MOD Single : A 46 MET CE :methyl -134:sc= -0.24 (180deg=-1.89!) USER MOD Single : A 54 SER OG : rot 94:sc= 1.26 USER MOD Single : A 56 TYR OH : rot -30:sc= 0.791 USER MOD Single : A 59 SER OG : rot 42:sc= 0.0267 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.0251 USER MOD Single : A 79 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.089) USER MOD Single : A 87 PSR O33 : rot -134:sc= 0.223 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 21.139 6.596 -1.531 1.00 3.26 N ATOM 2 CA MET A 1 19.927 7.134 -0.915 1.00 3.05 C ATOM 3 C MET A 1 18.838 6.088 -0.941 1.00 2.56 C ATOM 4 O MET A 1 18.770 5.270 -1.859 1.00 2.94 O ATOM 5 CB MET A 1 19.404 8.374 -1.669 1.00 3.74 C ATOM 6 CG MET A 1 20.343 9.567 -1.714 1.00 4.31 C ATOM 7 SD MET A 1 19.604 11.004 -2.541 1.00 5.28 S ATOM 8 CE MET A 1 19.248 10.333 -4.168 1.00 5.97 C ATOM 0 H1 MET A 1 21.934 6.684 -0.867 1.00 3.26 H new ATOM 0 H2 MET A 1 20.993 5.593 -1.766 1.00 3.26 H new ATOM 0 H3 MET A 1 21.352 7.127 -2.399 1.00 3.26 H new ATOM 0 HA MET A 1 20.182 7.417 0.106 1.00 3.05 H new ATOM 0 HB2 MET A 1 19.170 8.081 -2.693 1.00 3.74 H new ATOM 0 HB3 MET A 1 18.469 8.689 -1.206 1.00 3.74 H new ATOM 0 HG2 MET A 1 20.624 9.842 -0.698 1.00 4.31 H new ATOM 0 HG3 MET A 1 21.259 9.285 -2.233 1.00 4.31 H new ATOM 0 HE1 MET A 1 19.411 11.103 -4.923 1.00 5.97 H new ATOM 0 HE2 MET A 1 19.906 9.487 -4.365 1.00 5.97 H new ATOM 0 HE3 MET A 1 18.210 10.002 -4.206 1.00 5.97 H new ATOM 20 N ALA A 2 18.009 6.099 0.053 1.00 2.10 N ATOM 21 CA ALA A 2 16.863 5.246 0.100 1.00 1.73 C ATOM 22 C ALA A 2 15.644 6.125 0.126 1.00 1.51 C ATOM 23 O ALA A 2 15.369 6.795 1.125 1.00 1.50 O ATOM 24 CB ALA A 2 16.907 4.340 1.315 1.00 1.60 C ATOM 0 H ALA A 2 18.109 6.708 0.865 1.00 2.10 H new ATOM 0 HA ALA A 2 16.841 4.596 -0.775 1.00 1.73 H new ATOM 0 HB1 ALA A 2 16.023 3.702 1.325 1.00 1.60 H new ATOM 0 HB2 ALA A 2 17.802 3.719 1.274 1.00 1.60 H new ATOM 0 HB3 ALA A 2 16.927 4.946 2.221 1.00 1.60 H new ATOM 30 N THR A 3 14.962 6.191 -0.972 1.00 1.47 N ATOM 31 CA THR A 3 13.812 7.031 -1.078 1.00 1.37 C ATOM 32 C THR A 3 12.612 6.266 -0.557 1.00 1.07 C ATOM 33 O THR A 3 12.139 5.333 -1.188 1.00 1.10 O ATOM 34 CB THR A 3 13.606 7.401 -2.539 1.00 1.63 C ATOM 35 OG1 THR A 3 14.849 7.920 -3.073 1.00 2.22 O ATOM 36 CG2 THR A 3 12.509 8.449 -2.699 1.00 2.02 C ATOM 0 H THR A 3 15.185 5.666 -1.818 1.00 1.47 H new ATOM 0 HA THR A 3 13.943 7.943 -0.496 1.00 1.37 H new ATOM 0 HB THR A 3 13.300 6.507 -3.082 1.00 1.63 H new ATOM 0 HG1 THR A 3 14.726 8.159 -4.015 1.00 2.22 H new ATOM 0 HG21 THR A 3 12.388 8.691 -3.755 1.00 2.02 H new ATOM 0 HG22 THR A 3 11.571 8.057 -2.306 1.00 2.02 H new ATOM 0 HG23 THR A 3 12.783 9.350 -2.150 1.00 2.02 H new ATOM 44 N LEU A 4 12.166 6.637 0.618 1.00 0.91 N ATOM 45 CA LEU A 4 11.073 5.967 1.271 1.00 0.65 C ATOM 46 C LEU A 4 9.759 6.606 0.870 1.00 0.63 C ATOM 47 O LEU A 4 9.738 7.618 0.163 1.00 0.84 O ATOM 48 CB LEU A 4 11.234 6.035 2.797 1.00 0.62 C ATOM 49 CG LEU A 4 12.539 5.478 3.368 1.00 0.65 C ATOM 50 CD1 LEU A 4 12.540 5.566 4.884 1.00 0.80 C ATOM 51 CD2 LEU A 4 12.752 4.048 2.919 1.00 0.51 C ATOM 0 H LEU A 4 12.554 7.416 1.149 1.00 0.91 H new ATOM 0 HA LEU A 4 11.076 4.922 0.962 1.00 0.65 H new ATOM 0 HB2 LEU A 4 11.144 7.077 3.104 1.00 0.62 H new ATOM 0 HB3 LEU A 4 10.404 5.495 3.253 1.00 0.62 H new ATOM 0 HG LEU A 4 13.363 6.082 2.988 1.00 0.65 H new ATOM 0 HD11 LEU A 4 13.477 5.165 5.271 1.00 0.80 H new ATOM 0 HD12 LEU A 4 12.438 6.608 5.188 1.00 0.80 H new ATOM 0 HD13 LEU A 4 11.706 4.989 5.283 1.00 0.80 H new ATOM 0 HD21 LEU A 4 13.686 3.671 3.336 1.00 0.51 H new ATOM 0 HD22 LEU A 4 11.924 3.430 3.266 1.00 0.51 H new ATOM 0 HD23 LEU A 4 12.800 4.012 1.831 1.00 0.51 H new ATOM 63 N LEU A 5 8.681 6.033 1.318 1.00 0.44 N ATOM 64 CA LEU A 5 7.370 6.561 1.036 1.00 0.40 C ATOM 65 C LEU A 5 6.949 7.452 2.161 1.00 0.35 C ATOM 66 O LEU A 5 7.231 7.155 3.326 1.00 0.41 O ATOM 67 CB LEU A 5 6.344 5.443 0.923 1.00 0.41 C ATOM 68 CG LEU A 5 6.520 4.446 -0.196 1.00 0.59 C ATOM 69 CD1 LEU A 5 5.472 3.361 -0.071 1.00 0.72 C ATOM 70 CD2 LEU A 5 6.393 5.138 -1.531 1.00 0.81 C ATOM 0 H LEU A 5 8.681 5.188 1.889 1.00 0.44 H new ATOM 0 HA LEU A 5 7.420 7.106 0.093 1.00 0.40 H new ATOM 0 HB2 LEU A 5 6.340 4.894 1.865 1.00 0.41 H new ATOM 0 HB3 LEU A 5 5.360 5.899 0.815 1.00 0.41 H new ATOM 0 HG LEU A 5 7.512 3.999 -0.129 1.00 0.59 H new ATOM 0 HD11 LEU A 5 5.597 2.640 -0.878 1.00 0.72 H new ATOM 0 HD12 LEU A 5 5.584 2.855 0.888 1.00 0.72 H new ATOM 0 HD13 LEU A 5 4.479 3.806 -0.133 1.00 0.72 H new ATOM 0 HD21 LEU A 5 6.522 4.410 -2.332 1.00 0.81 H new ATOM 0 HD22 LEU A 5 5.407 5.595 -1.611 1.00 0.81 H new ATOM 0 HD23 LEU A 5 7.159 5.909 -1.615 1.00 0.81 H new ATOM 82 N THR A 6 6.304 8.522 1.835 1.00 0.37 N ATOM 83 CA THR A 6 5.746 9.382 2.823 1.00 0.42 C ATOM 84 C THR A 6 4.267 9.045 2.946 1.00 0.35 C ATOM 85 O THR A 6 3.785 8.146 2.227 1.00 0.34 O ATOM 86 CB THR A 6 5.893 10.863 2.416 1.00 0.59 C ATOM 87 OG1 THR A 6 5.251 11.066 1.139 1.00 0.65 O ATOM 88 CG2 THR A 6 7.361 11.262 2.314 1.00 0.72 C ATOM 0 H THR A 6 6.149 8.825 0.874 1.00 0.37 H new ATOM 0 HA THR A 6 6.269 9.237 3.769 1.00 0.42 H new ATOM 0 HB THR A 6 5.423 11.482 3.180 1.00 0.59 H new ATOM 0 HG1 THR A 6 5.932 11.131 0.437 1.00 0.65 H new ATOM 0 HG21 THR A 6 7.434 12.311 2.026 1.00 0.72 H new ATOM 0 HG22 THR A 6 7.845 11.117 3.280 1.00 0.72 H new ATOM 0 HG23 THR A 6 7.855 10.644 1.564 1.00 0.72 H new ATOM 96 N THR A 7 3.561 9.732 3.827 1.00 0.40 N ATOM 97 CA THR A 7 2.123 9.628 3.931 1.00 0.43 C ATOM 98 C THR A 7 1.526 9.910 2.542 1.00 0.41 C ATOM 99 O THR A 7 0.736 9.139 2.021 1.00 0.43 O ATOM 100 CB THR A 7 1.623 10.712 4.898 1.00 0.58 C ATOM 101 OG1 THR A 7 2.479 10.748 6.056 1.00 0.69 O ATOM 102 CG2 THR A 7 0.190 10.427 5.333 1.00 0.66 C ATOM 0 H THR A 7 3.977 10.382 4.494 1.00 0.40 H new ATOM 0 HA THR A 7 1.834 8.639 4.287 1.00 0.43 H new ATOM 0 HB THR A 7 1.646 11.675 4.388 1.00 0.58 H new ATOM 0 HG1 THR A 7 2.164 11.440 6.674 1.00 0.69 H new ATOM 0 HG21 THR A 7 -0.144 11.207 6.017 1.00 0.66 H new ATOM 0 HG22 THR A 7 -0.459 10.410 4.458 1.00 0.66 H new ATOM 0 HG23 THR A 7 0.148 9.461 5.835 1.00 0.66 H new ATOM 110 N ASP A 8 1.970 11.021 1.966 1.00 0.44 N ATOM 111 CA ASP A 8 1.531 11.515 0.657 1.00 0.51 C ATOM 112 C ASP A 8 1.782 10.481 -0.443 1.00 0.47 C ATOM 113 O ASP A 8 0.861 10.097 -1.180 1.00 0.52 O ATOM 114 CB ASP A 8 2.310 12.787 0.332 1.00 0.63 C ATOM 115 CG ASP A 8 1.826 13.513 -0.901 1.00 1.46 C ATOM 116 OD1 ASP A 8 2.090 13.069 -2.028 1.00 2.38 O ATOM 117 OD2 ASP A 8 1.208 14.587 -0.749 1.00 1.63 O ATOM 0 H ASP A 8 2.666 11.624 2.406 1.00 0.44 H new ATOM 0 HA ASP A 8 0.460 11.712 0.700 1.00 0.51 H new ATOM 0 HB2 ASP A 8 2.251 13.463 1.185 1.00 0.63 H new ATOM 0 HB3 ASP A 8 3.361 12.532 0.200 1.00 0.63 H new ATOM 122 N ASP A 9 3.023 9.991 -0.511 1.00 0.45 N ATOM 123 CA ASP A 9 3.431 9.039 -1.561 1.00 0.49 C ATOM 124 C ASP A 9 2.708 7.721 -1.435 1.00 0.47 C ATOM 125 O ASP A 9 2.485 7.029 -2.432 1.00 0.56 O ATOM 126 CB ASP A 9 4.946 8.784 -1.578 1.00 0.60 C ATOM 127 CG ASP A 9 5.770 9.992 -1.957 1.00 1.11 C ATOM 128 OD1 ASP A 9 5.725 10.413 -3.137 1.00 1.08 O ATOM 129 OD2 ASP A 9 6.478 10.545 -1.093 1.00 2.00 O ATOM 0 H ASP A 9 3.765 10.234 0.145 1.00 0.45 H new ATOM 0 HA ASP A 9 3.155 9.512 -2.503 1.00 0.49 H new ATOM 0 HB2 ASP A 9 5.257 8.440 -0.591 1.00 0.60 H new ATOM 0 HB3 ASP A 9 5.160 7.977 -2.279 1.00 0.60 H new ATOM 134 N LEU A 10 2.408 7.336 -0.219 1.00 0.42 N ATOM 135 CA LEU A 10 1.623 6.148 0.027 1.00 0.44 C ATOM 136 C LEU A 10 0.159 6.383 -0.351 1.00 0.42 C ATOM 137 O LEU A 10 -0.418 5.623 -1.115 1.00 0.50 O ATOM 138 CB LEU A 10 1.729 5.717 1.495 1.00 0.45 C ATOM 139 CG LEU A 10 0.948 4.458 1.890 1.00 0.48 C ATOM 140 CD1 LEU A 10 1.464 3.234 1.149 1.00 0.66 C ATOM 141 CD2 LEU A 10 1.013 4.244 3.384 1.00 0.80 C ATOM 0 H LEU A 10 2.698 7.832 0.624 1.00 0.42 H new ATOM 0 HA LEU A 10 2.020 5.347 -0.596 1.00 0.44 H new ATOM 0 HB2 LEU A 10 2.781 5.555 1.729 1.00 0.45 H new ATOM 0 HB3 LEU A 10 1.387 6.542 2.120 1.00 0.45 H new ATOM 0 HG LEU A 10 -0.094 4.604 1.605 1.00 0.48 H new ATOM 0 HD11 LEU A 10 0.890 2.358 1.450 1.00 0.66 H new ATOM 0 HD12 LEU A 10 1.356 3.387 0.075 1.00 0.66 H new ATOM 0 HD13 LEU A 10 2.516 3.080 1.390 1.00 0.66 H new ATOM 0 HD21 LEU A 10 0.454 3.346 3.648 1.00 0.80 H new ATOM 0 HD22 LEU A 10 2.053 4.127 3.690 1.00 0.80 H new ATOM 0 HD23 LEU A 10 0.580 5.104 3.894 1.00 0.80 H new ATOM 153 N ARG A 11 -0.398 7.487 0.162 1.00 0.40 N ATOM 154 CA ARG A 11 -1.832 7.836 0.053 1.00 0.41 C ATOM 155 C ARG A 11 -2.341 7.752 -1.360 1.00 0.40 C ATOM 156 O ARG A 11 -3.432 7.212 -1.613 1.00 0.42 O ATOM 157 CB ARG A 11 -2.081 9.249 0.572 1.00 0.48 C ATOM 158 CG ARG A 11 -3.555 9.577 0.760 1.00 0.58 C ATOM 159 CD ARG A 11 -3.747 11.011 1.163 1.00 0.72 C ATOM 160 NE ARG A 11 -3.368 11.921 0.090 1.00 1.24 N ATOM 161 CZ ARG A 11 -2.737 13.083 0.255 1.00 1.74 C ATOM 162 NH1 ARG A 11 -2.266 13.432 1.453 1.00 2.01 N ATOM 163 NH2 ARG A 11 -2.562 13.884 -0.783 1.00 2.57 N ATOM 0 H ARG A 11 0.142 8.182 0.677 1.00 0.40 H new ATOM 0 HA ARG A 11 -2.370 7.106 0.658 1.00 0.41 H new ATOM 0 HB2 ARG A 11 -1.565 9.374 1.524 1.00 0.48 H new ATOM 0 HB3 ARG A 11 -1.644 9.965 -0.124 1.00 0.48 H new ATOM 0 HG2 ARG A 11 -4.094 9.382 -0.167 1.00 0.58 H new ATOM 0 HG3 ARG A 11 -3.981 8.923 1.521 1.00 0.58 H new ATOM 0 HD2 ARG A 11 -4.790 11.178 1.432 1.00 0.72 H new ATOM 0 HD3 ARG A 11 -3.151 11.224 2.050 1.00 0.72 H new ATOM 0 HE ARG A 11 -3.605 11.647 -0.864 1.00 1.24 H new ATOM 0 HH11 ARG A 11 -2.388 12.808 2.250 1.00 2.01 H new ATOM 0 HH12 ARG A 11 -1.784 14.323 1.572 1.00 2.01 H new ATOM 0 HH21 ARG A 11 -2.909 13.611 -1.702 1.00 2.57 H new ATOM 0 HH22 ARG A 11 -2.080 14.775 -0.664 1.00 2.57 H new ATOM 177 N ARG A 12 -1.547 8.272 -2.276 1.00 0.43 N ATOM 178 CA ARG A 12 -1.897 8.293 -3.672 1.00 0.49 C ATOM 179 C ARG A 12 -2.213 6.889 -4.194 1.00 0.49 C ATOM 180 O ARG A 12 -3.199 6.713 -4.877 1.00 0.59 O ATOM 181 CB ARG A 12 -0.803 8.980 -4.509 1.00 0.64 C ATOM 182 CG ARG A 12 0.560 8.329 -4.423 1.00 0.85 C ATOM 183 CD ARG A 12 1.599 9.106 -5.193 1.00 1.00 C ATOM 184 NE ARG A 12 2.934 8.475 -5.133 1.00 1.77 N ATOM 185 CZ ARG A 12 4.004 8.906 -5.830 1.00 2.43 C ATOM 186 NH1 ARG A 12 3.934 10.008 -6.553 1.00 2.51 N ATOM 187 NH2 ARG A 12 5.158 8.255 -5.782 1.00 3.48 N ATOM 0 H ARG A 12 -0.641 8.691 -2.067 1.00 0.43 H new ATOM 0 HA ARG A 12 -2.807 8.884 -3.776 1.00 0.49 H new ATOM 0 HB2 ARG A 12 -1.118 8.995 -5.552 1.00 0.64 H new ATOM 0 HB3 ARG A 12 -0.716 10.018 -4.187 1.00 0.64 H new ATOM 0 HG2 ARG A 12 0.862 8.254 -3.378 1.00 0.85 H new ATOM 0 HG3 ARG A 12 0.503 7.313 -4.812 1.00 0.85 H new ATOM 0 HD2 ARG A 12 1.287 9.192 -6.234 1.00 1.00 H new ATOM 0 HD3 ARG A 12 1.661 10.119 -4.794 1.00 1.00 H new ATOM 0 HE ARG A 12 3.053 7.663 -4.527 1.00 1.77 H new ATOM 0 HH11 ARG A 12 3.065 10.541 -6.587 1.00 2.51 H new ATOM 0 HH12 ARG A 12 4.749 10.327 -7.077 1.00 2.51 H new ATOM 0 HH21 ARG A 12 5.246 7.414 -5.211 1.00 3.48 H new ATOM 0 HH22 ARG A 12 5.958 8.595 -6.316 1.00 3.48 H new ATOM 201 N ALA A 13 -1.440 5.890 -3.759 1.00 0.50 N ATOM 202 CA ALA A 13 -1.581 4.512 -4.232 1.00 0.59 C ATOM 203 C ALA A 13 -2.915 3.898 -3.808 1.00 0.55 C ATOM 204 O ALA A 13 -3.524 3.146 -4.572 1.00 0.65 O ATOM 205 CB ALA A 13 -0.421 3.666 -3.742 1.00 0.70 C ATOM 0 H ALA A 13 -0.699 6.015 -3.069 1.00 0.50 H new ATOM 0 HA ALA A 13 -1.567 4.533 -5.322 1.00 0.59 H new ATOM 0 HB1 ALA A 13 -0.539 2.644 -4.101 1.00 0.70 H new ATOM 0 HB2 ALA A 13 0.515 4.078 -4.120 1.00 0.70 H new ATOM 0 HB3 ALA A 13 -0.404 3.668 -2.652 1.00 0.70 H new ATOM 211 N LEU A 14 -3.370 4.261 -2.614 1.00 0.47 N ATOM 212 CA LEU A 14 -4.646 3.795 -2.079 1.00 0.48 C ATOM 213 C LEU A 14 -5.776 4.318 -2.947 1.00 0.53 C ATOM 214 O LEU A 14 -6.622 3.559 -3.430 1.00 0.70 O ATOM 215 CB LEU A 14 -4.819 4.246 -0.604 1.00 0.48 C ATOM 216 CG LEU A 14 -3.986 3.480 0.472 1.00 0.56 C ATOM 217 CD1 LEU A 14 -4.306 1.988 0.480 1.00 0.52 C ATOM 218 CD2 LEU A 14 -2.491 3.691 0.299 1.00 0.92 C ATOM 0 H LEU A 14 -2.864 4.888 -1.988 1.00 0.47 H new ATOM 0 HA LEU A 14 -4.667 2.705 -2.093 1.00 0.48 H new ATOM 0 HB2 LEU A 14 -4.564 5.304 -0.541 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -5.874 4.156 -0.343 1.00 0.48 H new ATOM 0 HG LEU A 14 -4.276 3.900 1.435 1.00 0.56 H new ATOM 0 HD11 LEU A 14 -3.706 1.491 1.242 1.00 0.52 H new ATOM 0 HD12 LEU A 14 -5.364 1.844 0.700 1.00 0.52 H new ATOM 0 HD13 LEU A 14 -4.077 1.562 -0.497 1.00 0.52 H new ATOM 0 HD21 LEU A 14 -1.954 3.139 1.070 1.00 0.92 H new ATOM 0 HD22 LEU A 14 -2.184 3.333 -0.684 1.00 0.92 H new ATOM 0 HD23 LEU A 14 -2.261 4.753 0.386 1.00 0.92 H new ATOM 230 N VAL A 15 -5.748 5.618 -3.183 1.00 0.49 N ATOM 231 CA VAL A 15 -6.726 6.290 -4.034 1.00 0.60 C ATOM 232 C VAL A 15 -6.673 5.790 -5.513 1.00 0.66 C ATOM 233 O VAL A 15 -7.680 5.839 -6.234 1.00 0.87 O ATOM 234 CB VAL A 15 -6.580 7.843 -3.945 1.00 0.64 C ATOM 235 CG1 VAL A 15 -7.621 8.569 -4.791 1.00 0.88 C ATOM 236 CG2 VAL A 15 -6.683 8.294 -2.495 1.00 0.84 C ATOM 0 H VAL A 15 -5.045 6.244 -2.790 1.00 0.49 H new ATOM 0 HA VAL A 15 -7.713 6.025 -3.654 1.00 0.60 H new ATOM 0 HB VAL A 15 -5.598 8.101 -4.342 1.00 0.64 H new ATOM 0 HG11 VAL A 15 -7.480 9.646 -4.697 1.00 0.88 H new ATOM 0 HG12 VAL A 15 -7.508 8.278 -5.835 1.00 0.88 H new ATOM 0 HG13 VAL A 15 -8.620 8.303 -4.446 1.00 0.88 H new ATOM 0 HG21 VAL A 15 -6.580 9.378 -2.443 1.00 0.84 H new ATOM 0 HG22 VAL A 15 -7.652 8.002 -2.091 1.00 0.84 H new ATOM 0 HG23 VAL A 15 -5.891 7.826 -1.911 1.00 0.84 H new ATOM 246 N GLU A 16 -5.515 5.280 -5.934 1.00 0.64 N ATOM 247 CA GLU A 16 -5.326 4.793 -7.304 1.00 0.77 C ATOM 248 C GLU A 16 -6.048 3.483 -7.535 1.00 0.70 C ATOM 249 O GLU A 16 -6.832 3.357 -8.474 1.00 0.81 O ATOM 250 CB GLU A 16 -3.838 4.574 -7.629 1.00 0.95 C ATOM 251 CG GLU A 16 -2.983 5.818 -7.680 1.00 1.63 C ATOM 252 CD GLU A 16 -3.396 6.776 -8.755 1.00 1.66 C ATOM 253 OE1 GLU A 16 -4.347 7.537 -8.542 1.00 2.10 O ATOM 254 OE2 GLU A 16 -2.813 6.755 -9.842 1.00 1.92 O ATOM 0 H GLU A 16 -4.688 5.193 -5.343 1.00 0.64 H new ATOM 0 HA GLU A 16 -5.738 5.564 -7.955 1.00 0.77 H new ATOM 0 HB2 GLU A 16 -3.419 3.899 -6.883 1.00 0.95 H new ATOM 0 HB3 GLU A 16 -3.767 4.068 -8.592 1.00 0.95 H new ATOM 0 HG2 GLU A 16 -3.030 6.323 -6.715 1.00 1.63 H new ATOM 0 HG3 GLU A 16 -1.944 5.530 -7.839 1.00 1.63 H new ATOM 261 N SER A 17 -5.788 2.529 -6.680 1.00 0.58 N ATOM 262 CA SER A 17 -6.279 1.186 -6.843 1.00 0.61 C ATOM 263 C SER A 17 -7.766 1.078 -6.521 1.00 0.69 C ATOM 264 O SER A 17 -8.579 0.713 -7.379 1.00 0.82 O ATOM 265 CB SER A 17 -5.455 0.291 -5.942 1.00 0.57 C ATOM 266 OG SER A 17 -5.439 0.845 -4.631 1.00 1.00 O ATOM 0 H SER A 17 -5.223 2.664 -5.842 1.00 0.58 H new ATOM 0 HA SER A 17 -6.178 0.879 -7.884 1.00 0.61 H new ATOM 0 HB2 SER A 17 -5.877 -0.714 -5.921 1.00 0.57 H new ATOM 0 HB3 SER A 17 -4.439 0.202 -6.326 1.00 0.57 H new ATOM 0 HG SER A 17 -4.703 0.450 -4.118 1.00 1.00 H new ATOM 272 N ALA A 18 -8.119 1.443 -5.305 1.00 0.78 N ATOM 273 CA ALA A 18 -9.486 1.346 -4.824 1.00 0.97 C ATOM 274 C ALA A 18 -10.391 2.289 -5.575 1.00 1.13 C ATOM 275 O ALA A 18 -11.560 2.002 -5.800 1.00 1.49 O ATOM 276 CB ALA A 18 -9.534 1.644 -3.354 1.00 1.11 C ATOM 0 H ALA A 18 -7.464 1.817 -4.618 1.00 0.78 H new ATOM 0 HA ALA A 18 -9.839 0.329 -4.995 1.00 0.97 H new ATOM 0 HB1 ALA A 18 -10.563 1.569 -3.001 1.00 1.11 H new ATOM 0 HB2 ALA A 18 -8.913 0.927 -2.817 1.00 1.11 H new ATOM 0 HB3 ALA A 18 -9.161 2.653 -3.175 1.00 1.11 H new ATOM 282 N GLY A 19 -9.811 3.380 -6.032 1.00 1.13 N ATOM 283 CA GLY A 19 -10.550 4.394 -6.735 1.00 1.48 C ATOM 284 C GLY A 19 -11.085 3.937 -8.077 1.00 1.60 C ATOM 285 O GLY A 19 -11.921 4.606 -8.662 1.00 2.02 O ATOM 0 H GLY A 19 -8.817 3.583 -5.924 1.00 1.13 H new ATOM 0 HA2 GLY A 19 -11.384 4.720 -6.113 1.00 1.48 H new ATOM 0 HA3 GLY A 19 -9.907 5.261 -6.886 1.00 1.48 H new ATOM 289 N GLU A 20 -10.620 2.797 -8.567 1.00 2.22 N ATOM 290 CA GLU A 20 -11.097 2.275 -9.843 1.00 3.33 C ATOM 291 C GLU A 20 -12.392 1.479 -9.653 1.00 3.66 C ATOM 292 O GLU A 20 -13.009 1.011 -10.608 1.00 4.35 O ATOM 293 CB GLU A 20 -10.024 1.443 -10.537 1.00 4.13 C ATOM 294 CG GLU A 20 -8.722 2.196 -10.800 1.00 5.10 C ATOM 295 CD GLU A 20 -8.876 3.375 -11.741 1.00 5.65 C ATOM 296 OE1 GLU A 20 -9.186 4.507 -11.273 1.00 5.97 O ATOM 297 OE2 GLU A 20 -8.658 3.199 -12.971 1.00 6.03 O ATOM 0 H GLU A 20 -9.918 2.218 -8.106 1.00 2.22 H new ATOM 0 HA GLU A 20 -11.319 3.121 -10.493 1.00 3.33 H new ATOM 0 HB2 GLU A 20 -9.807 0.567 -9.926 1.00 4.13 H new ATOM 0 HB3 GLU A 20 -10.419 1.080 -11.486 1.00 4.13 H new ATOM 0 HG2 GLU A 20 -8.320 2.551 -9.851 1.00 5.10 H new ATOM 0 HG3 GLU A 20 -7.991 1.504 -11.217 1.00 5.10 H new ATOM 304 N THR A 21 -12.782 1.348 -8.428 1.00 3.56 N ATOM 305 CA THR A 21 -14.015 0.708 -8.051 1.00 4.12 C ATOM 306 C THR A 21 -14.699 1.633 -7.047 1.00 3.91 C ATOM 307 O THR A 21 -14.503 1.515 -5.829 1.00 4.42 O ATOM 308 CB THR A 21 -13.757 -0.692 -7.422 1.00 4.95 C ATOM 309 OG1 THR A 21 -12.991 -1.500 -8.336 1.00 5.36 O ATOM 310 CG2 THR A 21 -15.074 -1.408 -7.127 1.00 5.71 C ATOM 0 H THR A 21 -12.242 1.690 -7.634 1.00 3.56 H new ATOM 0 HA THR A 21 -14.644 0.543 -8.926 1.00 4.12 H new ATOM 0 HB THR A 21 -13.210 -0.549 -6.490 1.00 4.95 H new ATOM 0 HG1 THR A 21 -12.829 -2.380 -7.937 1.00 5.36 H new ATOM 0 HG21 THR A 21 -14.867 -2.384 -6.688 1.00 5.71 H new ATOM 0 HG22 THR A 21 -15.663 -0.813 -6.429 1.00 5.71 H new ATOM 0 HG23 THR A 21 -15.633 -1.538 -8.054 1.00 5.71 H new ATOM 318 N ASP A 22 -15.404 2.627 -7.575 1.00 3.55 N ATOM 319 CA ASP A 22 -16.022 3.653 -6.755 1.00 3.80 C ATOM 320 C ASP A 22 -17.000 3.045 -5.782 1.00 3.75 C ATOM 321 O ASP A 22 -18.027 2.478 -6.167 1.00 4.22 O ATOM 322 CB ASP A 22 -16.686 4.742 -7.591 1.00 4.39 C ATOM 323 CG ASP A 22 -17.208 5.867 -6.727 1.00 4.93 C ATOM 324 OD1 ASP A 22 -16.406 6.468 -5.966 1.00 5.23 O ATOM 325 OD2 ASP A 22 -18.411 6.198 -6.809 1.00 5.42 O ATOM 0 H ASP A 22 -15.561 2.741 -8.576 1.00 3.55 H new ATOM 0 HA ASP A 22 -15.224 4.133 -6.188 1.00 3.80 H new ATOM 0 HB2 ASP A 22 -15.969 5.138 -8.310 1.00 4.39 H new ATOM 0 HB3 ASP A 22 -17.507 4.312 -8.164 1.00 4.39 H new ATOM 330 N GLY A 23 -16.639 3.126 -4.541 1.00 3.52 N ATOM 331 CA GLY A 23 -17.380 2.533 -3.464 1.00 3.84 C ATOM 332 C GLY A 23 -16.441 2.329 -2.311 1.00 3.68 C ATOM 333 O GLY A 23 -16.794 2.496 -1.155 1.00 3.96 O ATOM 0 H GLY A 23 -15.799 3.618 -4.237 1.00 3.52 H new ATOM 0 HA2 GLY A 23 -18.208 3.178 -3.171 1.00 3.84 H new ATOM 0 HA3 GLY A 23 -17.812 1.582 -3.777 1.00 3.84 H new ATOM 337 N THR A 24 -15.229 1.983 -2.642 1.00 3.64 N ATOM 338 CA THR A 24 -14.186 1.877 -1.678 1.00 3.82 C ATOM 339 C THR A 24 -13.260 3.092 -1.830 1.00 3.09 C ATOM 340 O THR A 24 -12.228 3.052 -2.479 1.00 3.70 O ATOM 341 CB THR A 24 -13.427 0.498 -1.767 1.00 5.01 C ATOM 342 OG1 THR A 24 -12.274 0.476 -0.916 1.00 5.50 O ATOM 343 CG2 THR A 24 -13.032 0.133 -3.198 1.00 5.84 C ATOM 0 H THR A 24 -14.941 1.766 -3.596 1.00 3.64 H new ATOM 0 HA THR A 24 -14.611 1.888 -0.674 1.00 3.82 H new ATOM 0 HB THR A 24 -14.133 -0.256 -1.420 1.00 5.01 H new ATOM 0 HG1 THR A 24 -12.523 0.124 -0.036 1.00 5.50 H new ATOM 0 HG21 THR A 24 -12.513 -0.825 -3.199 1.00 5.84 H new ATOM 0 HG22 THR A 24 -13.927 0.061 -3.816 1.00 5.84 H new ATOM 0 HG23 THR A 24 -12.374 0.903 -3.601 1.00 5.84 H new ATOM 351 N ASP A 25 -13.735 4.219 -1.358 1.00 2.19 N ATOM 352 CA ASP A 25 -12.952 5.428 -1.427 1.00 1.95 C ATOM 353 C ASP A 25 -12.377 5.716 -0.064 1.00 1.67 C ATOM 354 O ASP A 25 -13.104 5.711 0.948 1.00 2.10 O ATOM 355 CB ASP A 25 -13.773 6.620 -1.929 1.00 2.07 C ATOM 356 CG ASP A 25 -12.932 7.873 -2.093 1.00 2.73 C ATOM 357 OD1 ASP A 25 -12.644 8.550 -1.083 1.00 3.29 O ATOM 358 OD2 ASP A 25 -12.529 8.186 -3.233 1.00 3.15 O ATOM 0 H ASP A 25 -14.653 4.324 -0.925 1.00 2.19 H new ATOM 0 HA ASP A 25 -12.148 5.277 -2.147 1.00 1.95 H new ATOM 0 HB2 ASP A 25 -14.231 6.365 -2.885 1.00 2.07 H new ATOM 0 HB3 ASP A 25 -14.585 6.819 -1.229 1.00 2.07 H new ATOM 363 N LEU A 26 -11.102 5.955 -0.032 1.00 1.31 N ATOM 364 CA LEU A 26 -10.378 6.187 1.196 1.00 1.13 C ATOM 365 C LEU A 26 -9.444 7.376 1.009 1.00 1.22 C ATOM 366 O LEU A 26 -8.300 7.397 1.476 1.00 1.82 O ATOM 367 CB LEU A 26 -9.617 4.899 1.652 1.00 1.09 C ATOM 368 CG LEU A 26 -8.383 4.393 0.845 1.00 0.75 C ATOM 369 CD1 LEU A 26 -7.843 3.137 1.477 1.00 1.61 C ATOM 370 CD2 LEU A 26 -8.682 4.129 -0.625 1.00 1.49 C ATOM 0 H LEU A 26 -10.519 5.997 -0.868 1.00 1.31 H new ATOM 0 HA LEU A 26 -11.080 6.426 1.995 1.00 1.13 H new ATOM 0 HB2 LEU A 26 -9.287 5.064 2.678 1.00 1.09 H new ATOM 0 HB3 LEU A 26 -10.343 4.086 1.677 1.00 1.09 H new ATOM 0 HG LEU A 26 -7.644 5.194 0.878 1.00 0.75 H new ATOM 0 HD11 LEU A 26 -6.981 2.786 0.910 1.00 1.61 H new ATOM 0 HD12 LEU A 26 -7.542 3.347 2.503 1.00 1.61 H new ATOM 0 HD13 LEU A 26 -8.615 2.368 1.475 1.00 1.61 H new ATOM 0 HD21 LEU A 26 -7.778 3.780 -1.123 1.00 1.49 H new ATOM 0 HD22 LEU A 26 -9.458 3.368 -0.707 1.00 1.49 H new ATOM 0 HD23 LEU A 26 -9.024 5.050 -1.098 1.00 1.49 H new ATOM 382 N SER A 27 -9.957 8.375 0.327 1.00 1.09 N ATOM 383 CA SER A 27 -9.221 9.585 0.071 1.00 1.16 C ATOM 384 C SER A 27 -8.989 10.352 1.370 1.00 1.19 C ATOM 385 O SER A 27 -9.802 10.272 2.311 1.00 1.88 O ATOM 386 CB SER A 27 -9.960 10.444 -0.956 1.00 1.49 C ATOM 387 OG SER A 27 -11.302 10.689 -0.563 1.00 1.72 O ATOM 0 H SER A 27 -10.899 8.368 -0.065 1.00 1.09 H new ATOM 0 HA SER A 27 -8.246 9.326 -0.342 1.00 1.16 H new ATOM 0 HB2 SER A 27 -9.438 11.393 -1.081 1.00 1.49 H new ATOM 0 HB3 SER A 27 -9.949 9.944 -1.925 1.00 1.49 H new ATOM 0 HG SER A 27 -11.901 10.090 -1.055 1.00 1.72 H new ATOM 393 N GLY A 28 -7.876 11.037 1.452 1.00 0.90 N ATOM 394 CA GLY A 28 -7.562 11.793 2.642 1.00 1.11 C ATOM 395 C GLY A 28 -6.951 10.943 3.750 1.00 0.86 C ATOM 396 O GLY A 28 -5.866 11.262 4.261 1.00 1.32 O ATOM 0 H GLY A 28 -7.174 11.088 0.714 1.00 0.90 H new ATOM 0 HA2 GLY A 28 -6.869 12.594 2.384 1.00 1.11 H new ATOM 0 HA3 GLY A 28 -8.471 12.266 3.015 1.00 1.11 H new ATOM 400 N ASP A 29 -7.616 9.859 4.116 1.00 0.68 N ATOM 401 CA ASP A 29 -7.136 9.016 5.194 1.00 0.75 C ATOM 402 C ASP A 29 -7.461 7.541 4.955 1.00 0.61 C ATOM 403 O ASP A 29 -8.521 7.200 4.444 1.00 0.71 O ATOM 404 CB ASP A 29 -7.666 9.488 6.550 1.00 1.18 C ATOM 405 CG ASP A 29 -7.065 8.709 7.683 1.00 1.63 C ATOM 406 OD1 ASP A 29 -5.905 8.290 7.589 1.00 2.14 O ATOM 407 OD2 ASP A 29 -7.775 8.479 8.698 1.00 2.17 O ATOM 0 H ASP A 29 -8.485 9.545 3.684 1.00 0.68 H new ATOM 0 HA ASP A 29 -6.050 9.107 5.211 1.00 0.75 H new ATOM 0 HB2 ASP A 29 -7.444 10.547 6.679 1.00 1.18 H new ATOM 0 HB3 ASP A 29 -8.751 9.385 6.573 1.00 1.18 H new ATOM 412 N PHE A 30 -6.533 6.700 5.373 1.00 0.48 N ATOM 413 CA PHE A 30 -6.534 5.243 5.134 1.00 0.41 C ATOM 414 C PHE A 30 -5.592 4.538 6.152 1.00 0.34 C ATOM 415 O PHE A 30 -5.817 3.412 6.536 1.00 0.34 O ATOM 416 CB PHE A 30 -5.958 4.930 3.700 1.00 0.47 C ATOM 417 CG PHE A 30 -4.569 5.489 3.508 1.00 0.39 C ATOM 418 CD1 PHE A 30 -4.366 6.841 3.312 1.00 0.61 C ATOM 419 CD2 PHE A 30 -3.469 4.668 3.598 1.00 0.44 C ATOM 420 CE1 PHE A 30 -3.105 7.348 3.202 1.00 0.71 C ATOM 421 CE2 PHE A 30 -2.204 5.177 3.495 1.00 0.52 C ATOM 422 CZ PHE A 30 -2.019 6.521 3.295 1.00 0.60 C ATOM 0 H PHE A 30 -5.723 7.010 5.909 1.00 0.48 H new ATOM 0 HA PHE A 30 -7.560 4.889 5.233 1.00 0.41 H new ATOM 0 HB2 PHE A 30 -5.938 3.851 3.546 1.00 0.47 H new ATOM 0 HB3 PHE A 30 -6.623 5.347 2.944 1.00 0.47 H new ATOM 0 HD1 PHE A 30 -5.216 7.504 3.245 1.00 0.61 H new ATOM 0 HD2 PHE A 30 -3.606 3.608 3.752 1.00 0.44 H new ATOM 0 HE1 PHE A 30 -2.963 8.406 3.041 1.00 0.71 H new ATOM 0 HE2 PHE A 30 -1.350 4.520 3.571 1.00 0.52 H new ATOM 0 HZ PHE A 30 -1.021 6.925 3.211 1.00 0.60 H new ATOM 432 N LEU A 31 -4.565 5.281 6.586 1.00 0.36 N ATOM 433 CA LEU A 31 -3.363 4.790 7.288 1.00 0.36 C ATOM 434 C LEU A 31 -3.583 3.787 8.437 1.00 0.35 C ATOM 435 O LEU A 31 -2.868 2.775 8.521 1.00 0.37 O ATOM 436 CB LEU A 31 -2.527 5.983 7.747 1.00 0.44 C ATOM 437 CG LEU A 31 -1.179 5.675 8.392 1.00 0.51 C ATOM 438 CD1 LEU A 31 -0.224 5.057 7.378 1.00 0.52 C ATOM 439 CD2 LEU A 31 -0.589 6.933 8.987 1.00 0.64 C ATOM 0 H LEU A 31 -4.545 6.292 6.452 1.00 0.36 H new ATOM 0 HA LEU A 31 -2.832 4.190 6.549 1.00 0.36 H new ATOM 0 HB2 LEU A 31 -2.351 6.626 6.884 1.00 0.44 H new ATOM 0 HB3 LEU A 31 -3.119 6.559 8.458 1.00 0.44 H new ATOM 0 HG LEU A 31 -1.333 4.951 9.192 1.00 0.51 H new ATOM 0 HD11 LEU A 31 0.731 4.846 7.859 1.00 0.52 H new ATOM 0 HD12 LEU A 31 -0.650 4.130 6.995 1.00 0.52 H new ATOM 0 HD13 LEU A 31 -0.068 5.753 6.554 1.00 0.52 H new ATOM 0 HD21 LEU A 31 0.373 6.702 9.445 1.00 0.64 H new ATOM 0 HD22 LEU A 31 -0.448 7.676 8.202 1.00 0.64 H new ATOM 0 HD23 LEU A 31 -1.266 7.329 9.744 1.00 0.64 H new ATOM 451 N ASP A 32 -4.518 4.051 9.301 1.00 0.38 N ATOM 452 CA ASP A 32 -4.748 3.189 10.465 1.00 0.45 C ATOM 453 C ASP A 32 -5.917 2.232 10.207 1.00 0.41 C ATOM 454 O ASP A 32 -6.186 1.319 10.997 1.00 0.47 O ATOM 455 CB ASP A 32 -5.014 4.068 11.712 1.00 0.64 C ATOM 456 CG ASP A 32 -5.015 3.306 13.028 1.00 1.55 C ATOM 457 OD1 ASP A 32 -3.927 2.993 13.564 1.00 2.06 O ATOM 458 OD2 ASP A 32 -6.114 2.980 13.539 1.00 2.29 O ATOM 0 H ASP A 32 -5.145 4.853 9.238 1.00 0.38 H new ATOM 0 HA ASP A 32 -3.860 2.583 10.644 1.00 0.45 H new ATOM 0 HB2 ASP A 32 -4.256 4.850 11.759 1.00 0.64 H new ATOM 0 HB3 ASP A 32 -5.977 4.565 11.593 1.00 0.64 H new ATOM 463 N LEU A 33 -6.564 2.399 9.071 1.00 0.41 N ATOM 464 CA LEU A 33 -7.736 1.613 8.733 1.00 0.45 C ATOM 465 C LEU A 33 -7.333 0.288 8.096 1.00 0.44 C ATOM 466 O LEU A 33 -6.642 0.252 7.092 1.00 0.56 O ATOM 467 CB LEU A 33 -8.715 2.381 7.814 1.00 0.51 C ATOM 468 CG LEU A 33 -9.425 3.636 8.376 1.00 0.85 C ATOM 469 CD1 LEU A 33 -10.082 3.361 9.722 1.00 1.65 C ATOM 470 CD2 LEU A 33 -8.501 4.845 8.433 1.00 1.61 C ATOM 0 H LEU A 33 -6.295 3.079 8.359 1.00 0.41 H new ATOM 0 HA LEU A 33 -8.262 1.411 9.666 1.00 0.45 H new ATOM 0 HB2 LEU A 33 -8.165 2.683 6.922 1.00 0.51 H new ATOM 0 HB3 LEU A 33 -9.486 1.681 7.492 1.00 0.51 H new ATOM 0 HG LEU A 33 -10.222 3.884 7.675 1.00 0.85 H new ATOM 0 HD11 LEU A 33 -10.569 4.268 10.081 1.00 1.65 H new ATOM 0 HD12 LEU A 33 -10.824 2.571 9.610 1.00 1.65 H new ATOM 0 HD13 LEU A 33 -9.324 3.048 10.440 1.00 1.65 H new ATOM 0 HD21 LEU A 33 -9.045 5.700 8.834 1.00 1.61 H new ATOM 0 HD22 LEU A 33 -7.650 4.622 9.076 1.00 1.61 H new ATOM 0 HD23 LEU A 33 -8.146 5.079 7.429 1.00 1.61 H new ATOM 482 N ARG A 34 -7.792 -0.774 8.683 1.00 0.45 N ATOM 483 CA ARG A 34 -7.445 -2.118 8.284 1.00 0.50 C ATOM 484 C ARG A 34 -8.216 -2.499 6.982 1.00 0.45 C ATOM 485 O ARG A 34 -9.439 -2.347 6.909 1.00 0.54 O ATOM 486 CB ARG A 34 -7.738 -3.037 9.497 1.00 0.71 C ATOM 487 CG ARG A 34 -7.145 -4.438 9.472 1.00 1.08 C ATOM 488 CD ARG A 34 -7.891 -5.369 8.567 1.00 1.18 C ATOM 489 NE ARG A 34 -9.304 -5.500 8.989 1.00 1.90 N ATOM 490 CZ ARG A 34 -9.933 -6.661 9.217 1.00 2.49 C ATOM 491 NH1 ARG A 34 -9.320 -7.812 8.996 1.00 2.61 N ATOM 492 NH2 ARG A 34 -11.181 -6.651 9.632 1.00 3.35 N ATOM 0 H ARG A 34 -8.435 -0.737 9.474 1.00 0.45 H new ATOM 0 HA ARG A 34 -6.391 -2.225 8.028 1.00 0.50 H new ATOM 0 HB2 ARG A 34 -7.378 -2.535 10.395 1.00 0.71 H new ATOM 0 HB3 ARG A 34 -8.820 -3.130 9.596 1.00 0.71 H new ATOM 0 HG2 ARG A 34 -6.105 -4.382 9.150 1.00 1.08 H new ATOM 0 HG3 ARG A 34 -7.144 -4.845 10.483 1.00 1.08 H new ATOM 0 HD2 ARG A 34 -7.846 -4.999 7.543 1.00 1.18 H new ATOM 0 HD3 ARG A 34 -7.413 -6.349 8.574 1.00 1.18 H new ATOM 0 HE ARG A 34 -9.839 -4.641 9.116 1.00 1.90 H new ATOM 0 HH11 ARG A 34 -8.361 -7.821 8.649 1.00 2.61 H new ATOM 0 HH12 ARG A 34 -9.806 -8.691 9.172 1.00 2.61 H new ATOM 0 HH21 ARG A 34 -11.663 -5.764 9.778 1.00 3.35 H new ATOM 0 HH22 ARG A 34 -11.667 -7.530 9.808 1.00 3.35 H new ATOM 506 N PHE A 35 -7.470 -3.015 5.986 1.00 0.40 N ATOM 507 CA PHE A 35 -7.954 -3.260 4.591 1.00 0.40 C ATOM 508 C PHE A 35 -9.304 -3.951 4.459 1.00 0.46 C ATOM 509 O PHE A 35 -10.167 -3.473 3.718 1.00 0.49 O ATOM 510 CB PHE A 35 -6.921 -3.980 3.735 1.00 0.39 C ATOM 511 CG PHE A 35 -5.636 -3.247 3.635 1.00 0.35 C ATOM 512 CD1 PHE A 35 -5.518 -2.108 2.863 1.00 0.42 C ATOM 513 CD2 PHE A 35 -4.556 -3.683 4.331 1.00 0.35 C ATOM 514 CE1 PHE A 35 -4.324 -1.427 2.796 1.00 0.49 C ATOM 515 CE2 PHE A 35 -3.367 -3.020 4.280 1.00 0.41 C ATOM 516 CZ PHE A 35 -3.241 -1.888 3.510 1.00 0.48 C ATOM 0 H PHE A 35 -6.495 -3.282 6.119 1.00 0.40 H new ATOM 0 HA PHE A 35 -8.106 -2.248 4.216 1.00 0.40 H new ATOM 0 HB2 PHE A 35 -6.737 -4.969 4.154 1.00 0.39 H new ATOM 0 HB3 PHE A 35 -7.327 -4.128 2.734 1.00 0.39 H new ATOM 0 HD1 PHE A 35 -6.371 -1.748 2.307 1.00 0.42 H new ATOM 0 HD2 PHE A 35 -4.641 -4.573 4.937 1.00 0.35 H new ATOM 0 HE1 PHE A 35 -4.237 -0.538 2.188 1.00 0.49 H new ATOM 0 HE2 PHE A 35 -2.522 -3.384 4.845 1.00 0.41 H new ATOM 0 HZ PHE A 35 -2.298 -1.364 3.466 1.00 0.48 H new ATOM 526 N GLU A 36 -9.490 -5.064 5.128 1.00 0.58 N ATOM 527 CA GLU A 36 -10.778 -5.785 5.059 1.00 0.74 C ATOM 528 C GLU A 36 -11.979 -4.875 5.399 1.00 0.75 C ATOM 529 O GLU A 36 -13.064 -5.035 4.849 1.00 0.84 O ATOM 530 CB GLU A 36 -10.782 -6.994 5.976 1.00 0.92 C ATOM 531 CG GLU A 36 -9.702 -8.010 5.679 1.00 1.14 C ATOM 532 CD GLU A 36 -9.794 -8.566 4.298 1.00 1.56 C ATOM 533 OE1 GLU A 36 -10.690 -9.392 4.041 1.00 1.93 O ATOM 534 OE2 GLU A 36 -8.973 -8.224 3.446 1.00 2.26 O ATOM 0 H GLU A 36 -8.787 -5.501 5.724 1.00 0.58 H new ATOM 0 HA GLU A 36 -10.886 -6.117 4.027 1.00 0.74 H new ATOM 0 HB2 GLU A 36 -10.670 -6.654 7.005 1.00 0.92 H new ATOM 0 HB3 GLU A 36 -11.753 -7.484 5.906 1.00 0.92 H new ATOM 0 HG2 GLU A 36 -8.725 -7.545 5.814 1.00 1.14 H new ATOM 0 HG3 GLU A 36 -9.769 -8.826 6.399 1.00 1.14 H new ATOM 541 N ASP A 37 -11.759 -3.891 6.256 1.00 0.70 N ATOM 542 CA ASP A 37 -12.822 -3.003 6.686 1.00 0.77 C ATOM 543 C ASP A 37 -12.979 -1.791 5.786 1.00 0.71 C ATOM 544 O ASP A 37 -13.975 -1.100 5.854 1.00 0.80 O ATOM 545 CB ASP A 37 -12.648 -2.575 8.144 1.00 0.85 C ATOM 546 CG ASP A 37 -12.831 -3.719 9.104 1.00 1.48 C ATOM 547 OD1 ASP A 37 -13.944 -4.296 9.170 1.00 1.64 O ATOM 548 OD2 ASP A 37 -11.875 -4.067 9.818 1.00 2.27 O ATOM 0 H ASP A 37 -10.848 -3.688 6.668 1.00 0.70 H new ATOM 0 HA ASP A 37 -13.743 -3.581 6.607 1.00 0.77 H new ATOM 0 HB2 ASP A 37 -11.654 -2.147 8.278 1.00 0.85 H new ATOM 0 HB3 ASP A 37 -13.367 -1.790 8.378 1.00 0.85 H new ATOM 553 N ILE A 38 -12.023 -1.546 4.909 1.00 0.62 N ATOM 554 CA ILE A 38 -12.101 -0.374 4.025 1.00 0.65 C ATOM 555 C ILE A 38 -12.632 -0.733 2.653 1.00 0.69 C ATOM 556 O ILE A 38 -12.476 0.015 1.703 1.00 0.75 O ATOM 557 CB ILE A 38 -10.753 0.399 3.886 1.00 0.61 C ATOM 558 CG1 ILE A 38 -9.612 -0.560 3.514 1.00 0.53 C ATOM 559 CG2 ILE A 38 -10.448 1.169 5.154 1.00 0.67 C ATOM 560 CD1 ILE A 38 -8.241 0.066 3.362 1.00 0.56 C ATOM 0 H ILE A 38 -11.193 -2.125 4.782 1.00 0.62 H new ATOM 0 HA ILE A 38 -12.806 0.297 4.515 1.00 0.65 H new ATOM 0 HB ILE A 38 -10.848 1.123 3.076 1.00 0.61 H new ATOM 0 HG12 ILE A 38 -9.553 -1.336 4.277 1.00 0.53 H new ATOM 0 HG13 ILE A 38 -9.870 -1.054 2.577 1.00 0.53 H new ATOM 0 HG21 ILE A 38 -9.504 1.702 5.038 1.00 0.67 H new ATOM 0 HG22 ILE A 38 -11.247 1.885 5.346 1.00 0.67 H new ATOM 0 HG23 ILE A 38 -10.373 0.476 5.992 1.00 0.67 H new ATOM 0 HD11 ILE A 38 -7.516 -0.705 3.099 1.00 0.56 H new ATOM 0 HD12 ILE A 38 -8.270 0.820 2.575 1.00 0.56 H new ATOM 0 HD13 ILE A 38 -7.948 0.534 4.302 1.00 0.56 H new ATOM 572 N GLY A 39 -13.329 -1.847 2.581 1.00 0.72 N ATOM 573 CA GLY A 39 -13.912 -2.274 1.331 1.00 0.81 C ATOM 574 C GLY A 39 -12.892 -2.802 0.349 1.00 0.67 C ATOM 575 O GLY A 39 -13.131 -2.818 -0.856 1.00 0.72 O ATOM 0 H GLY A 39 -13.504 -2.469 3.370 1.00 0.72 H new ATOM 0 HA2 GLY A 39 -14.652 -3.049 1.529 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -14.442 -1.435 0.879 1.00 0.81 H new ATOM 579 N TYR A 40 -11.780 -3.260 0.857 1.00 0.57 N ATOM 580 CA TYR A 40 -10.741 -3.793 0.023 1.00 0.54 C ATOM 581 C TYR A 40 -10.946 -5.269 -0.174 1.00 0.64 C ATOM 582 O TYR A 40 -11.090 -6.026 0.792 1.00 0.79 O ATOM 583 CB TYR A 40 -9.362 -3.493 0.610 1.00 0.55 C ATOM 584 CG TYR A 40 -8.730 -2.215 0.107 1.00 0.55 C ATOM 585 CD1 TYR A 40 -9.453 -1.041 0.103 1.00 0.71 C ATOM 586 CD2 TYR A 40 -7.430 -2.179 -0.364 1.00 0.68 C ATOM 587 CE1 TYR A 40 -8.916 0.138 -0.348 1.00 0.87 C ATOM 588 CE2 TYR A 40 -6.878 -1.000 -0.819 1.00 0.82 C ATOM 589 CZ TYR A 40 -7.511 0.091 -0.823 1.00 0.89 C ATOM 590 OH TYR A 40 -7.093 1.334 -1.254 1.00 1.12 O ATOM 0 H TYR A 40 -11.571 -3.274 1.855 1.00 0.57 H new ATOM 0 HA TYR A 40 -10.790 -3.309 -0.952 1.00 0.54 H new ATOM 0 HB2 TYR A 40 -9.447 -3.438 1.695 1.00 0.55 H new ATOM 0 HB3 TYR A 40 -8.696 -4.326 0.384 1.00 0.55 H new ATOM 0 HD1 TYR A 40 -10.470 -1.050 0.465 1.00 0.71 H new ATOM 0 HD2 TYR A 40 -6.841 -3.084 -0.376 1.00 0.68 H new ATOM 0 HE1 TYR A 40 -9.487 1.055 -0.357 1.00 0.87 H new ATOM 0 HE2 TYR A 40 -5.863 -1.011 -1.187 1.00 0.82 H new ATOM 0 HH TYR A 40 -6.686 1.253 -2.142 1.00 1.12 H new ATOM 600 N ASP A 41 -10.986 -5.666 -1.415 1.00 0.68 N ATOM 601 CA ASP A 41 -11.251 -7.037 -1.779 1.00 0.90 C ATOM 602 C ASP A 41 -9.956 -7.851 -1.745 1.00 1.04 C ATOM 603 O ASP A 41 -9.783 -8.718 -0.892 1.00 1.93 O ATOM 604 CB ASP A 41 -11.940 -7.095 -3.192 1.00 1.00 C ATOM 605 CG ASP A 41 -11.067 -6.630 -4.373 1.00 1.48 C ATOM 606 OD1 ASP A 41 -10.377 -5.593 -4.236 1.00 2.20 O ATOM 607 OD2 ASP A 41 -11.152 -7.238 -5.485 1.00 2.00 O ATOM 0 H ASP A 41 -10.835 -5.046 -2.211 1.00 0.68 H new ATOM 0 HA ASP A 41 -11.937 -7.479 -1.056 1.00 0.90 H new ATOM 0 HB2 ASP A 41 -12.259 -8.120 -3.380 1.00 1.00 H new ATOM 0 HB3 ASP A 41 -12.840 -6.481 -3.164 1.00 1.00 H new ATOM 612 N SER A 42 -9.035 -7.475 -2.595 1.00 0.72 N ATOM 613 CA SER A 42 -7.774 -8.128 -2.801 1.00 0.68 C ATOM 614 C SER A 42 -7.111 -7.481 -4.000 1.00 0.54 C ATOM 615 O SER A 42 -5.927 -7.163 -3.964 1.00 0.51 O ATOM 616 CB SER A 42 -7.974 -9.626 -3.036 1.00 0.82 C ATOM 617 OG SER A 42 -9.019 -9.844 -4.045 1.00 0.86 O ATOM 0 H SER A 42 -9.155 -6.658 -3.194 1.00 0.72 H new ATOM 0 HA SER A 42 -7.144 -8.021 -1.918 1.00 0.68 H new ATOM 0 HB2 SER A 42 -7.039 -10.078 -3.366 1.00 0.82 H new ATOM 0 HB3 SER A 42 -8.252 -10.115 -2.102 1.00 0.82 H new ATOM 622 N LEU A 43 -7.908 -7.221 -5.041 1.00 0.52 N ATOM 623 CA LEU A 43 -7.428 -6.539 -6.231 1.00 0.48 C ATOM 624 C LEU A 43 -6.994 -5.154 -5.886 1.00 0.39 C ATOM 625 O LEU A 43 -5.855 -4.783 -6.148 1.00 0.37 O ATOM 626 CB LEU A 43 -8.482 -6.498 -7.341 1.00 0.64 C ATOM 627 CG LEU A 43 -8.143 -5.629 -8.569 1.00 0.83 C ATOM 628 CD1 LEU A 43 -6.874 -6.098 -9.256 1.00 1.64 C ATOM 629 CD2 LEU A 43 -9.296 -5.605 -9.547 1.00 1.57 C ATOM 0 H LEU A 43 -8.895 -7.478 -5.076 1.00 0.52 H new ATOM 0 HA LEU A 43 -6.578 -7.106 -6.611 1.00 0.48 H new ATOM 0 HB2 LEU A 43 -8.661 -7.518 -7.682 1.00 0.64 H new ATOM 0 HB3 LEU A 43 -9.417 -6.136 -6.913 1.00 0.64 H new ATOM 0 HG LEU A 43 -7.970 -4.614 -8.210 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -6.669 -5.461 -10.116 1.00 1.64 H new ATOM 0 HD12 LEU A 43 -6.040 -6.043 -8.557 1.00 1.64 H new ATOM 0 HD13 LEU A 43 -7.000 -7.128 -9.590 1.00 1.64 H new ATOM 0 HD21 LEU A 43 -9.033 -4.986 -10.405 1.00 1.57 H new ATOM 0 HD22 LEU A 43 -9.509 -6.620 -9.884 1.00 1.57 H new ATOM 0 HD23 LEU A 43 -10.179 -5.192 -9.059 1.00 1.57 H new ATOM 641 N ALA A 44 -7.872 -4.412 -5.235 1.00 0.41 N ATOM 642 CA ALA A 44 -7.565 -3.051 -4.856 1.00 0.39 C ATOM 643 C ALA A 44 -6.357 -3.039 -3.933 1.00 0.34 C ATOM 644 O ALA A 44 -5.479 -2.202 -4.048 1.00 0.35 O ATOM 645 CB ALA A 44 -8.766 -2.402 -4.178 1.00 0.49 C ATOM 0 H ALA A 44 -8.801 -4.731 -4.960 1.00 0.41 H new ATOM 0 HA ALA A 44 -7.332 -2.475 -5.752 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -8.517 -1.378 -3.899 1.00 0.49 H new ATOM 0 HB2 ALA A 44 -9.612 -2.396 -4.865 1.00 0.49 H new ATOM 0 HB3 ALA A 44 -9.029 -2.968 -3.284 1.00 0.49 H new ATOM 651 N LEU A 45 -6.289 -4.017 -3.063 1.00 0.37 N ATOM 652 CA LEU A 45 -5.209 -4.109 -2.124 1.00 0.42 C ATOM 653 C LEU A 45 -3.858 -4.401 -2.816 1.00 0.39 C ATOM 654 O LEU A 45 -2.900 -3.646 -2.644 1.00 0.43 O ATOM 655 CB LEU A 45 -5.570 -5.091 -0.973 1.00 0.54 C ATOM 656 CG LEU A 45 -4.607 -5.186 0.227 1.00 0.57 C ATOM 657 CD1 LEU A 45 -3.541 -6.226 -0.006 1.00 0.75 C ATOM 658 CD2 LEU A 45 -3.924 -3.869 0.448 1.00 0.94 C ATOM 0 H LEU A 45 -6.978 -4.765 -2.990 1.00 0.37 H new ATOM 0 HA LEU A 45 -5.066 -3.135 -1.657 1.00 0.42 H new ATOM 0 HB2 LEU A 45 -6.552 -4.811 -0.592 1.00 0.54 H new ATOM 0 HB3 LEU A 45 -5.667 -6.088 -1.403 1.00 0.54 H new ATOM 0 HG LEU A 45 -5.203 -5.463 1.097 1.00 0.57 H new ATOM 0 HD11 LEU A 45 -2.878 -6.268 0.859 1.00 0.75 H new ATOM 0 HD12 LEU A 45 -4.008 -7.200 -0.153 1.00 0.75 H new ATOM 0 HD13 LEU A 45 -2.964 -5.963 -0.893 1.00 0.75 H new ATOM 0 HD21 LEU A 45 -3.246 -3.949 1.298 1.00 0.94 H new ATOM 0 HD22 LEU A 45 -3.358 -3.599 -0.443 1.00 0.94 H new ATOM 0 HD23 LEU A 45 -4.671 -3.101 0.650 1.00 0.94 H new ATOM 670 N MET A 46 -3.806 -5.434 -3.634 1.00 0.36 N ATOM 671 CA MET A 46 -2.550 -5.820 -4.278 1.00 0.41 C ATOM 672 C MET A 46 -2.112 -4.759 -5.278 1.00 0.39 C ATOM 673 O MET A 46 -0.932 -4.501 -5.430 1.00 0.49 O ATOM 674 CB MET A 46 -2.667 -7.206 -4.963 1.00 0.43 C ATOM 675 CG MET A 46 -3.364 -7.233 -6.328 1.00 0.34 C ATOM 676 SD MET A 46 -2.270 -6.753 -7.696 1.00 0.73 S ATOM 677 CE MET A 46 -3.371 -6.881 -9.094 1.00 1.38 C ATOM 0 H MET A 46 -4.606 -6.021 -3.872 1.00 0.36 H new ATOM 0 HA MET A 46 -1.789 -5.899 -3.502 1.00 0.41 H new ATOM 0 HB2 MET A 46 -1.663 -7.614 -5.083 1.00 0.43 H new ATOM 0 HB3 MET A 46 -3.205 -7.875 -4.291 1.00 0.43 H new ATOM 0 HG2 MET A 46 -3.749 -8.236 -6.513 1.00 0.34 H new ATOM 0 HG3 MET A 46 -4.222 -6.562 -6.304 1.00 0.34 H new ATOM 0 HE1 MET A 46 -2.870 -7.411 -9.904 1.00 1.38 H new ATOM 0 HE2 MET A 46 -4.267 -7.428 -8.802 1.00 1.38 H new ATOM 0 HE3 MET A 46 -3.649 -5.882 -9.431 1.00 1.38 H new ATOM 687 N GLU A 47 -3.084 -4.107 -5.913 1.00 0.31 N ATOM 688 CA GLU A 47 -2.805 -3.130 -6.940 1.00 0.37 C ATOM 689 C GLU A 47 -2.171 -1.884 -6.324 1.00 0.34 C ATOM 690 O GLU A 47 -1.425 -1.167 -6.982 1.00 0.38 O ATOM 691 CB GLU A 47 -4.076 -2.782 -7.689 1.00 0.44 C ATOM 692 CG GLU A 47 -3.845 -2.028 -8.967 1.00 0.62 C ATOM 693 CD GLU A 47 -5.119 -1.603 -9.603 1.00 0.99 C ATOM 694 OE1 GLU A 47 -5.724 -2.420 -10.307 1.00 1.45 O ATOM 695 OE2 GLU A 47 -5.545 -0.437 -9.408 1.00 1.76 O ATOM 0 H GLU A 47 -4.077 -4.246 -5.725 1.00 0.31 H new ATOM 0 HA GLU A 47 -2.097 -3.554 -7.652 1.00 0.37 H new ATOM 0 HB2 GLU A 47 -4.616 -3.702 -7.914 1.00 0.44 H new ATOM 0 HB3 GLU A 47 -4.717 -2.187 -7.039 1.00 0.44 H new ATOM 0 HG2 GLU A 47 -3.231 -1.150 -8.764 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -3.285 -2.655 -9.661 1.00 0.62 H new ATOM 702 N THR A 48 -2.464 -1.653 -5.053 1.00 0.32 N ATOM 703 CA THR A 48 -1.853 -0.572 -4.305 1.00 0.33 C ATOM 704 C THR A 48 -0.343 -0.841 -4.255 1.00 0.32 C ATOM 705 O THR A 48 0.477 0.010 -4.640 1.00 0.35 O ATOM 706 CB THR A 48 -2.425 -0.549 -2.866 1.00 0.38 C ATOM 707 OG1 THR A 48 -3.854 -0.430 -2.917 1.00 0.49 O ATOM 708 CG2 THR A 48 -1.853 0.611 -2.063 1.00 0.41 C ATOM 0 H THR A 48 -3.130 -2.209 -4.516 1.00 0.32 H new ATOM 0 HA THR A 48 -2.058 0.389 -4.778 1.00 0.33 H new ATOM 0 HB THR A 48 -2.143 -1.481 -2.375 1.00 0.38 H new ATOM 0 HG1 THR A 48 -4.246 -1.294 -3.162 1.00 0.49 H new ATOM 0 HG21 THR A 48 -2.274 0.600 -1.058 1.00 0.41 H new ATOM 0 HG22 THR A 48 -0.769 0.513 -2.004 1.00 0.41 H new ATOM 0 HG23 THR A 48 -2.106 1.552 -2.552 1.00 0.41 H new ATOM 716 N ALA A 49 -0.001 -2.044 -3.805 1.00 0.32 N ATOM 717 CA ALA A 49 1.368 -2.496 -3.730 1.00 0.33 C ATOM 718 C ALA A 49 2.008 -2.473 -5.105 1.00 0.30 C ATOM 719 O ALA A 49 3.024 -1.827 -5.297 1.00 0.29 O ATOM 720 CB ALA A 49 1.426 -3.898 -3.166 1.00 0.40 C ATOM 0 H ALA A 49 -0.679 -2.733 -3.481 1.00 0.32 H new ATOM 0 HA ALA A 49 1.917 -1.823 -3.072 1.00 0.33 H new ATOM 0 HB1 ALA A 49 2.464 -4.227 -3.115 1.00 0.40 H new ATOM 0 HB2 ALA A 49 0.993 -3.906 -2.166 1.00 0.40 H new ATOM 0 HB3 ALA A 49 0.863 -4.573 -3.810 1.00 0.40 H new ATOM 726 N ALA A 50 1.362 -3.137 -6.060 1.00 0.31 N ATOM 727 CA ALA A 50 1.855 -3.279 -7.434 1.00 0.35 C ATOM 728 C ALA A 50 2.149 -1.938 -8.091 1.00 0.33 C ATOM 729 O ALA A 50 3.121 -1.812 -8.846 1.00 0.37 O ATOM 730 CB ALA A 50 0.866 -4.072 -8.278 1.00 0.44 C ATOM 0 H ALA A 50 0.467 -3.600 -5.902 1.00 0.31 H new ATOM 0 HA ALA A 50 2.798 -3.823 -7.376 1.00 0.35 H new ATOM 0 HB1 ALA A 50 1.249 -4.167 -9.294 1.00 0.44 H new ATOM 0 HB2 ALA A 50 0.733 -5.064 -7.846 1.00 0.44 H new ATOM 0 HB3 ALA A 50 -0.093 -3.553 -8.299 1.00 0.44 H new ATOM 736 N ARG A 51 1.337 -0.940 -7.782 1.00 0.31 N ATOM 737 CA ARG A 51 1.500 0.398 -8.334 1.00 0.36 C ATOM 738 C ARG A 51 2.859 0.954 -7.866 1.00 0.30 C ATOM 739 O ARG A 51 3.670 1.433 -8.662 1.00 0.34 O ATOM 740 CB ARG A 51 0.366 1.300 -7.810 1.00 0.46 C ATOM 741 CG ARG A 51 0.148 2.582 -8.592 1.00 0.91 C ATOM 742 CD ARG A 51 -0.492 2.303 -9.952 1.00 1.03 C ATOM 743 NE ARG A 51 -1.859 1.724 -9.831 1.00 1.65 N ATOM 744 CZ ARG A 51 -2.995 2.327 -10.259 1.00 2.23 C ATOM 745 NH1 ARG A 51 -2.941 3.506 -10.869 1.00 2.58 N ATOM 746 NH2 ARG A 51 -4.183 1.739 -10.114 1.00 3.05 N ATOM 0 H ARG A 51 0.547 -1.033 -7.143 1.00 0.31 H new ATOM 0 HA ARG A 51 1.464 0.369 -9.423 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -0.562 0.729 -7.813 1.00 0.46 H new ATOM 0 HB3 ARG A 51 0.578 1.558 -6.772 1.00 0.46 H new ATOM 0 HG2 ARG A 51 -0.490 3.255 -8.019 1.00 0.91 H new ATOM 0 HG3 ARG A 51 1.102 3.090 -8.734 1.00 0.91 H new ATOM 0 HD2 ARG A 51 -0.543 3.230 -10.523 1.00 1.03 H new ATOM 0 HD3 ARG A 51 0.141 1.617 -10.514 1.00 1.03 H new ATOM 0 HE ARG A 51 -1.947 0.807 -9.394 1.00 1.65 H new ATOM 0 HH11 ARG A 51 -2.041 3.963 -11.018 1.00 2.58 H new ATOM 0 HH12 ARG A 51 -3.799 3.955 -11.189 1.00 2.58 H new ATOM 0 HH21 ARG A 51 -4.247 0.821 -9.675 1.00 3.05 H new ATOM 0 HH22 ARG A 51 -5.027 2.208 -10.442 1.00 3.05 H new ATOM 760 N LEU A 52 3.092 0.843 -6.572 1.00 0.25 N ATOM 761 CA LEU A 52 4.320 1.294 -5.950 1.00 0.24 C ATOM 762 C LEU A 52 5.521 0.428 -6.340 1.00 0.22 C ATOM 763 O LEU A 52 6.574 0.962 -6.695 1.00 0.26 O ATOM 764 CB LEU A 52 4.146 1.375 -4.430 1.00 0.28 C ATOM 765 CG LEU A 52 3.062 2.357 -3.956 1.00 0.35 C ATOM 766 CD1 LEU A 52 2.905 2.307 -2.453 1.00 0.43 C ATOM 767 CD2 LEU A 52 3.387 3.780 -4.408 1.00 0.41 C ATOM 0 H LEU A 52 2.426 0.433 -5.917 1.00 0.25 H new ATOM 0 HA LEU A 52 4.535 2.295 -6.324 1.00 0.24 H new ATOM 0 HB2 LEU A 52 3.906 0.381 -4.053 1.00 0.28 H new ATOM 0 HB3 LEU A 52 5.098 1.664 -3.984 1.00 0.28 H new ATOM 0 HG LEU A 52 2.117 2.056 -4.409 1.00 0.35 H new ATOM 0 HD11 LEU A 52 2.132 3.011 -2.144 1.00 0.43 H new ATOM 0 HD12 LEU A 52 2.620 1.299 -2.150 1.00 0.43 H new ATOM 0 HD13 LEU A 52 3.850 2.574 -1.979 1.00 0.43 H new ATOM 0 HD21 LEU A 52 2.607 4.459 -4.062 1.00 0.41 H new ATOM 0 HD22 LEU A 52 4.346 4.085 -3.989 1.00 0.41 H new ATOM 0 HD23 LEU A 52 3.440 3.813 -5.496 1.00 0.41 H new ATOM 779 N GLU A 53 5.341 -0.902 -6.323 1.00 0.20 N ATOM 780 CA GLU A 53 6.415 -1.859 -6.640 1.00 0.25 C ATOM 781 C GLU A 53 7.044 -1.551 -7.970 1.00 0.29 C ATOM 782 O GLU A 53 8.260 -1.389 -8.065 1.00 0.32 O ATOM 783 CB GLU A 53 5.906 -3.296 -6.719 1.00 0.28 C ATOM 784 CG GLU A 53 5.357 -3.893 -5.451 1.00 0.30 C ATOM 785 CD GLU A 53 4.912 -5.308 -5.697 1.00 0.36 C ATOM 786 OE1 GLU A 53 3.811 -5.509 -6.230 1.00 0.55 O ATOM 787 OE2 GLU A 53 5.678 -6.250 -5.422 1.00 0.50 O ATOM 0 H GLU A 53 4.451 -1.344 -6.090 1.00 0.20 H new ATOM 0 HA GLU A 53 7.138 -1.762 -5.830 1.00 0.25 H new ATOM 0 HB2 GLU A 53 5.127 -3.339 -7.480 1.00 0.28 H new ATOM 0 HB3 GLU A 53 6.724 -3.928 -7.065 1.00 0.28 H new ATOM 0 HG2 GLU A 53 6.118 -3.873 -4.671 1.00 0.30 H new ATOM 0 HG3 GLU A 53 4.518 -3.297 -5.093 1.00 0.30 H new ATOM 794 N SER A 54 6.200 -1.423 -8.969 1.00 0.35 N ATOM 795 CA SER A 54 6.631 -1.208 -10.342 1.00 0.46 C ATOM 796 C SER A 54 7.409 0.107 -10.488 1.00 0.42 C ATOM 797 O SER A 54 8.406 0.176 -11.200 1.00 0.46 O ATOM 798 CB SER A 54 5.402 -1.184 -11.254 1.00 0.61 C ATOM 799 OG SER A 54 4.561 -2.310 -11.005 1.00 1.51 O ATOM 0 H SER A 54 5.187 -1.465 -8.856 1.00 0.35 H new ATOM 0 HA SER A 54 7.297 -2.023 -10.626 1.00 0.46 H new ATOM 0 HB2 SER A 54 4.841 -0.263 -11.091 1.00 0.61 H new ATOM 0 HB3 SER A 54 5.718 -1.185 -12.297 1.00 0.61 H new ATOM 0 HG SER A 54 3.870 -2.065 -10.354 1.00 1.51 H new ATOM 805 N ARG A 55 6.957 1.126 -9.780 1.00 0.40 N ATOM 806 CA ARG A 55 7.534 2.450 -9.876 1.00 0.45 C ATOM 807 C ARG A 55 8.948 2.534 -9.291 1.00 0.43 C ATOM 808 O ARG A 55 9.808 3.215 -9.841 1.00 0.49 O ATOM 809 CB ARG A 55 6.611 3.473 -9.224 1.00 0.54 C ATOM 810 CG ARG A 55 7.055 4.921 -9.380 1.00 0.70 C ATOM 811 CD ARG A 55 5.972 5.863 -8.898 1.00 1.09 C ATOM 812 NE ARG A 55 4.714 5.596 -9.603 1.00 1.64 N ATOM 813 CZ ARG A 55 3.513 6.080 -9.282 1.00 2.34 C ATOM 814 NH1 ARG A 55 3.392 7.038 -8.370 1.00 2.65 N ATOM 815 NH2 ARG A 55 2.435 5.618 -9.902 1.00 3.15 N ATOM 0 H ARG A 55 6.180 1.057 -9.123 1.00 0.40 H new ATOM 0 HA ARG A 55 7.633 2.679 -10.937 1.00 0.45 H new ATOM 0 HB2 ARG A 55 5.613 3.365 -9.650 1.00 0.54 H new ATOM 0 HB3 ARG A 55 6.531 3.244 -8.161 1.00 0.54 H new ATOM 0 HG2 ARG A 55 7.971 5.090 -8.813 1.00 0.70 H new ATOM 0 HG3 ARG A 55 7.285 5.126 -10.426 1.00 0.70 H new ATOM 0 HD2 ARG A 55 5.828 5.743 -7.824 1.00 1.09 H new ATOM 0 HD3 ARG A 55 6.278 6.896 -9.065 1.00 1.09 H new ATOM 0 HE ARG A 55 4.762 4.982 -10.416 1.00 1.64 H new ATOM 0 HH11 ARG A 55 4.222 7.410 -7.908 1.00 2.65 H new ATOM 0 HH12 ARG A 55 2.469 7.401 -8.132 1.00 2.65 H new ATOM 0 HH21 ARG A 55 2.528 4.898 -10.618 1.00 3.15 H new ATOM 0 HH22 ARG A 55 1.513 5.983 -9.662 1.00 3.15 H new ATOM 829 N TYR A 56 9.192 1.856 -8.188 1.00 0.40 N ATOM 830 CA TYR A 56 10.491 1.986 -7.529 1.00 0.48 C ATOM 831 C TYR A 56 11.398 0.786 -7.787 1.00 0.49 C ATOM 832 O TYR A 56 12.610 0.852 -7.545 1.00 0.63 O ATOM 833 CB TYR A 56 10.328 2.196 -6.025 1.00 0.57 C ATOM 834 CG TYR A 56 9.311 3.268 -5.654 1.00 0.62 C ATOM 835 CD1 TYR A 56 9.557 4.618 -5.893 1.00 0.83 C ATOM 836 CD2 TYR A 56 8.096 2.923 -5.084 1.00 0.58 C ATOM 837 CE1 TYR A 56 8.616 5.582 -5.566 1.00 0.94 C ATOM 838 CE2 TYR A 56 7.160 3.870 -4.762 1.00 0.69 C ATOM 839 CZ TYR A 56 7.416 5.194 -5.000 1.00 0.87 C ATOM 840 OH TYR A 56 6.460 6.137 -4.671 1.00 1.01 O ATOM 0 H TYR A 56 8.533 1.224 -7.733 1.00 0.40 H new ATOM 0 HA TYR A 56 10.968 2.864 -7.964 1.00 0.48 H new ATOM 0 HB2 TYR A 56 10.029 1.253 -5.567 1.00 0.57 H new ATOM 0 HB3 TYR A 56 11.295 2.465 -5.599 1.00 0.57 H new ATOM 0 HD1 TYR A 56 10.494 4.918 -6.339 1.00 0.83 H new ATOM 0 HD2 TYR A 56 7.882 1.883 -4.889 1.00 0.58 H new ATOM 0 HE1 TYR A 56 8.819 6.626 -5.752 1.00 0.94 H new ATOM 0 HE2 TYR A 56 6.220 3.572 -4.321 1.00 0.69 H new ATOM 0 HH TYR A 56 6.900 6.982 -4.439 1.00 1.01 H new ATOM 850 N GLY A 57 10.824 -0.299 -8.261 1.00 0.42 N ATOM 851 CA GLY A 57 11.594 -1.492 -8.522 1.00 0.47 C ATOM 852 C GLY A 57 11.780 -2.323 -7.273 1.00 0.48 C ATOM 853 O GLY A 57 12.918 -2.631 -6.875 1.00 0.64 O ATOM 0 H GLY A 57 9.829 -0.378 -8.472 1.00 0.42 H new ATOM 0 HA2 GLY A 57 11.093 -2.089 -9.285 1.00 0.47 H new ATOM 0 HA3 GLY A 57 12.569 -1.215 -8.923 1.00 0.47 H new ATOM 857 N VAL A 58 10.678 -2.677 -6.642 1.00 0.37 N ATOM 858 CA VAL A 58 10.702 -3.488 -5.424 1.00 0.39 C ATOM 859 C VAL A 58 9.880 -4.762 -5.607 1.00 0.37 C ATOM 860 O VAL A 58 9.279 -4.967 -6.671 1.00 0.39 O ATOM 861 CB VAL A 58 10.250 -2.726 -4.133 1.00 0.47 C ATOM 862 CG1 VAL A 58 11.161 -1.555 -3.842 1.00 0.61 C ATOM 863 CG2 VAL A 58 8.806 -2.255 -4.230 1.00 0.50 C ATOM 0 H VAL A 58 9.742 -2.416 -6.951 1.00 0.37 H new ATOM 0 HA VAL A 58 11.749 -3.745 -5.266 1.00 0.39 H new ATOM 0 HB VAL A 58 10.318 -3.435 -3.308 1.00 0.47 H new ATOM 0 HG11 VAL A 58 10.822 -1.046 -2.940 1.00 0.61 H new ATOM 0 HG12 VAL A 58 12.180 -1.914 -3.695 1.00 0.61 H new ATOM 0 HG13 VAL A 58 11.139 -0.860 -4.681 1.00 0.61 H new ATOM 0 HG21 VAL A 58 8.532 -1.731 -3.314 1.00 0.50 H new ATOM 0 HG22 VAL A 58 8.700 -1.581 -5.080 1.00 0.50 H new ATOM 0 HG23 VAL A 58 8.151 -3.116 -4.366 1.00 0.50 H new ATOM 873 N SER A 59 9.849 -5.599 -4.600 1.00 0.42 N ATOM 874 CA SER A 59 9.122 -6.841 -4.665 1.00 0.50 C ATOM 875 C SER A 59 8.447 -7.173 -3.339 1.00 0.48 C ATOM 876 O SER A 59 9.116 -7.414 -2.329 1.00 0.61 O ATOM 877 CB SER A 59 10.074 -7.959 -5.096 1.00 0.68 C ATOM 878 OG SER A 59 11.313 -7.913 -4.366 1.00 1.55 O ATOM 0 H SER A 59 10.327 -5.438 -3.713 1.00 0.42 H new ATOM 0 HA SER A 59 8.326 -6.741 -5.402 1.00 0.50 H new ATOM 0 HB2 SER A 59 9.595 -8.926 -4.940 1.00 0.68 H new ATOM 0 HB3 SER A 59 10.277 -7.873 -6.163 1.00 0.68 H new ATOM 0 HG SER A 59 11.130 -7.719 -3.423 1.00 1.55 H new ATOM 884 N ILE A 60 7.141 -7.139 -3.331 1.00 0.42 N ATOM 885 CA ILE A 60 6.382 -7.502 -2.165 1.00 0.43 C ATOM 886 C ILE A 60 5.861 -8.922 -2.330 1.00 0.48 C ATOM 887 O ILE A 60 5.191 -9.228 -3.319 1.00 0.51 O ATOM 888 CB ILE A 60 5.193 -6.534 -1.931 1.00 0.39 C ATOM 889 CG1 ILE A 60 5.717 -5.109 -1.731 1.00 0.42 C ATOM 890 CG2 ILE A 60 4.349 -6.976 -0.725 1.00 0.44 C ATOM 891 CD1 ILE A 60 4.633 -4.080 -1.581 1.00 0.50 C ATOM 0 H ILE A 60 6.574 -6.859 -4.132 1.00 0.42 H new ATOM 0 HA ILE A 60 7.038 -7.438 -1.297 1.00 0.43 H new ATOM 0 HB ILE A 60 4.549 -6.556 -2.810 1.00 0.39 H new ATOM 0 HG12 ILE A 60 6.352 -5.086 -0.845 1.00 0.42 H new ATOM 0 HG13 ILE A 60 6.345 -4.840 -2.580 1.00 0.42 H new ATOM 0 HG21 ILE A 60 3.523 -6.279 -0.584 1.00 0.44 H new ATOM 0 HG22 ILE A 60 3.954 -7.976 -0.904 1.00 0.44 H new ATOM 0 HG23 ILE A 60 4.971 -6.987 0.170 1.00 0.44 H new ATOM 0 HD11 ILE A 60 5.082 -3.096 -1.443 1.00 0.50 H new ATOM 0 HD12 ILE A 60 4.011 -4.073 -2.476 1.00 0.50 H new ATOM 0 HD13 ILE A 60 4.018 -4.323 -0.714 1.00 0.50 H new ATOM 903 N PRO A 61 6.201 -9.813 -1.394 1.00 0.55 N ATOM 904 CA PRO A 61 5.718 -11.192 -1.400 1.00 0.61 C ATOM 905 C PRO A 61 4.199 -11.239 -1.382 1.00 0.52 C ATOM 906 O PRO A 61 3.561 -10.562 -0.563 1.00 0.43 O ATOM 907 CB PRO A 61 6.262 -11.761 -0.089 1.00 0.69 C ATOM 908 CG PRO A 61 7.456 -10.933 0.202 1.00 0.75 C ATOM 909 CD PRO A 61 7.110 -9.556 -0.263 1.00 0.63 C ATOM 0 HA PRO A 61 6.036 -11.741 -2.286 1.00 0.61 H new ATOM 0 HB2 PRO A 61 5.525 -11.691 0.711 1.00 0.69 H new ATOM 0 HB3 PRO A 61 6.523 -12.814 -0.191 1.00 0.69 H new ATOM 0 HG2 PRO A 61 7.689 -10.941 1.267 1.00 0.75 H new ATOM 0 HG3 PRO A 61 8.334 -11.314 -0.319 1.00 0.75 H new ATOM 0 HD2 PRO A 61 6.626 -8.974 0.521 1.00 0.63 H new ATOM 0 HD3 PRO A 61 7.994 -8.999 -0.573 1.00 0.63 H new ATOM 917 N ASP A 62 3.627 -12.028 -2.272 1.00 0.58 N ATOM 918 CA ASP A 62 2.171 -12.205 -2.367 1.00 0.57 C ATOM 919 C ASP A 62 1.588 -12.695 -1.039 1.00 0.48 C ATOM 920 O ASP A 62 0.459 -12.368 -0.688 1.00 0.49 O ATOM 921 CB ASP A 62 1.769 -13.140 -3.535 1.00 0.74 C ATOM 922 CG ASP A 62 2.184 -14.588 -3.363 1.00 1.16 C ATOM 923 OD1 ASP A 62 3.358 -14.921 -3.635 1.00 1.38 O ATOM 924 OD2 ASP A 62 1.365 -15.409 -2.916 1.00 1.91 O ATOM 0 H ASP A 62 4.152 -12.571 -2.957 1.00 0.58 H new ATOM 0 HA ASP A 62 1.744 -11.226 -2.584 1.00 0.57 H new ATOM 0 HB2 ASP A 62 0.687 -13.099 -3.658 1.00 0.74 H new ATOM 0 HB3 ASP A 62 2.209 -12.758 -4.456 1.00 0.74 H new ATOM 929 N ASP A 63 2.404 -13.412 -0.275 1.00 0.51 N ATOM 930 CA ASP A 63 2.020 -13.875 1.053 1.00 0.55 C ATOM 931 C ASP A 63 1.955 -12.704 2.012 1.00 0.45 C ATOM 932 O ASP A 63 0.973 -12.530 2.737 1.00 0.48 O ATOM 933 CB ASP A 63 3.038 -14.905 1.572 1.00 0.80 C ATOM 934 CG ASP A 63 2.970 -15.116 3.079 1.00 1.25 C ATOM 935 OD1 ASP A 63 2.010 -15.770 3.550 1.00 1.88 O ATOM 936 OD2 ASP A 63 3.849 -14.626 3.811 1.00 1.94 O ATOM 0 H ASP A 63 3.345 -13.687 -0.556 1.00 0.51 H new ATOM 0 HA ASP A 63 1.038 -14.344 0.987 1.00 0.55 H new ATOM 0 HB2 ASP A 63 2.867 -15.858 1.071 1.00 0.80 H new ATOM 0 HB3 ASP A 63 4.043 -14.579 1.303 1.00 0.80 H new ATOM 941 N VAL A 64 2.943 -11.841 1.932 1.00 0.43 N ATOM 942 CA VAL A 64 3.055 -10.727 2.849 1.00 0.43 C ATOM 943 C VAL A 64 2.062 -9.618 2.484 1.00 0.34 C ATOM 944 O VAL A 64 1.600 -8.885 3.349 1.00 0.37 O ATOM 945 CB VAL A 64 4.521 -10.184 2.938 1.00 0.57 C ATOM 946 CG1 VAL A 64 4.631 -8.990 3.880 1.00 0.66 C ATOM 947 CG2 VAL A 64 5.459 -11.290 3.401 1.00 0.70 C ATOM 0 H VAL A 64 3.687 -11.890 1.235 1.00 0.43 H new ATOM 0 HA VAL A 64 2.798 -11.094 3.843 1.00 0.43 H new ATOM 0 HB VAL A 64 4.807 -9.849 1.941 1.00 0.57 H new ATOM 0 HG11 VAL A 64 5.665 -8.646 3.912 1.00 0.66 H new ATOM 0 HG12 VAL A 64 3.991 -8.184 3.522 1.00 0.66 H new ATOM 0 HG13 VAL A 64 4.316 -9.286 4.881 1.00 0.66 H new ATOM 0 HG21 VAL A 64 6.476 -10.903 3.460 1.00 0.70 H new ATOM 0 HG22 VAL A 64 5.148 -11.643 4.384 1.00 0.70 H new ATOM 0 HG23 VAL A 64 5.426 -12.116 2.691 1.00 0.70 H new ATOM 957 N ALA A 65 1.687 -9.547 1.216 1.00 0.32 N ATOM 958 CA ALA A 65 0.665 -8.604 0.775 1.00 0.34 C ATOM 959 C ALA A 65 -0.683 -8.928 1.421 1.00 0.37 C ATOM 960 O ALA A 65 -1.482 -8.055 1.665 1.00 0.46 O ATOM 961 CB ALA A 65 0.551 -8.568 -0.735 1.00 0.42 C ATOM 0 H ALA A 65 2.073 -10.130 0.473 1.00 0.32 H new ATOM 0 HA ALA A 65 0.970 -7.609 1.100 1.00 0.34 H new ATOM 0 HB1 ALA A 65 -0.220 -7.854 -1.025 1.00 0.42 H new ATOM 0 HB2 ALA A 65 1.506 -8.265 -1.165 1.00 0.42 H new ATOM 0 HB3 ALA A 65 0.285 -9.559 -1.104 1.00 0.42 H new ATOM 967 N GLY A 66 -0.904 -10.191 1.722 1.00 0.39 N ATOM 968 CA GLY A 66 -2.120 -10.570 2.405 1.00 0.50 C ATOM 969 C GLY A 66 -1.934 -10.543 3.910 1.00 0.52 C ATOM 970 O GLY A 66 -2.850 -10.821 4.662 1.00 0.73 O ATOM 0 H GLY A 66 -0.269 -10.960 1.508 1.00 0.39 H new ATOM 0 HA2 GLY A 66 -2.925 -9.892 2.123 1.00 0.50 H new ATOM 0 HA3 GLY A 66 -2.421 -11.570 2.091 1.00 0.50 H new ATOM 974 N ARG A 67 -0.726 -10.224 4.334 1.00 0.42 N ATOM 975 CA ARG A 67 -0.368 -10.175 5.746 1.00 0.50 C ATOM 976 C ARG A 67 -0.282 -8.748 6.262 1.00 0.49 C ATOM 977 O ARG A 67 -0.082 -8.515 7.453 1.00 0.60 O ATOM 978 CB ARG A 67 0.934 -10.932 5.986 1.00 0.56 C ATOM 979 CG ARG A 67 0.768 -12.430 5.853 1.00 1.09 C ATOM 980 CD ARG A 67 2.092 -13.150 5.866 1.00 1.24 C ATOM 981 NE ARG A 67 2.849 -12.964 7.100 1.00 2.11 N ATOM 982 CZ ARG A 67 4.121 -13.358 7.266 1.00 2.57 C ATOM 983 NH1 ARG A 67 4.792 -13.935 6.251 1.00 2.21 N ATOM 984 NH2 ARG A 67 4.710 -13.194 8.444 1.00 3.62 N ATOM 0 H ARG A 67 0.043 -9.989 3.707 1.00 0.42 H new ATOM 0 HA ARG A 67 -1.162 -10.664 6.310 1.00 0.50 H new ATOM 0 HB2 ARG A 67 1.686 -10.589 5.275 1.00 0.56 H new ATOM 0 HB3 ARG A 67 1.307 -10.698 6.983 1.00 0.56 H new ATOM 0 HG2 ARG A 67 0.147 -12.799 6.669 1.00 1.09 H new ATOM 0 HG3 ARG A 67 0.242 -12.655 4.925 1.00 1.09 H new ATOM 0 HD2 ARG A 67 1.918 -14.215 5.714 1.00 1.24 H new ATOM 0 HD3 ARG A 67 2.693 -12.802 5.026 1.00 1.24 H new ATOM 0 HE ARG A 67 2.383 -12.507 7.884 1.00 2.11 H new ATOM 0 HH11 ARG A 67 4.334 -14.074 5.351 1.00 2.21 H new ATOM 0 HH12 ARG A 67 5.759 -14.233 6.383 1.00 2.21 H new ATOM 0 HH21 ARG A 67 4.196 -12.771 9.217 1.00 3.62 H new ATOM 0 HH22 ARG A 67 5.677 -13.491 8.577 1.00 3.62 H new ATOM 998 N VAL A 68 -0.357 -7.803 5.365 1.00 0.44 N ATOM 999 CA VAL A 68 -0.407 -6.414 5.741 1.00 0.44 C ATOM 1000 C VAL A 68 -1.864 -6.041 6.034 1.00 0.52 C ATOM 1001 O VAL A 68 -2.701 -6.034 5.138 1.00 0.94 O ATOM 1002 CB VAL A 68 0.243 -5.474 4.654 1.00 0.46 C ATOM 1003 CG1 VAL A 68 1.741 -5.719 4.570 1.00 0.50 C ATOM 1004 CG2 VAL A 68 -0.377 -5.660 3.275 1.00 0.57 C ATOM 0 H VAL A 68 -0.385 -7.971 4.359 1.00 0.44 H new ATOM 0 HA VAL A 68 0.190 -6.266 6.641 1.00 0.44 H new ATOM 0 HB VAL A 68 0.049 -4.449 4.970 1.00 0.46 H new ATOM 0 HG11 VAL A 68 2.175 -5.063 3.816 1.00 0.50 H new ATOM 0 HG12 VAL A 68 2.198 -5.512 5.538 1.00 0.50 H new ATOM 0 HG13 VAL A 68 1.925 -6.758 4.297 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.107 -4.989 2.565 1.00 0.57 H new ATOM 0 HG22 VAL A 68 -0.240 -6.692 2.951 1.00 0.57 H new ATOM 0 HG23 VAL A 68 -1.442 -5.432 3.321 1.00 0.57 H new ATOM 1014 N ASP A 69 -2.188 -5.854 7.297 1.00 0.40 N ATOM 1015 CA ASP A 69 -3.565 -5.519 7.677 1.00 0.57 C ATOM 1016 C ASP A 69 -3.746 -4.035 7.685 1.00 0.40 C ATOM 1017 O ASP A 69 -4.815 -3.524 7.354 1.00 0.48 O ATOM 1018 CB ASP A 69 -3.937 -6.043 9.066 1.00 0.94 C ATOM 1019 CG ASP A 69 -3.930 -7.535 9.190 1.00 1.52 C ATOM 1020 OD1 ASP A 69 -4.932 -8.180 8.840 1.00 2.46 O ATOM 1021 OD2 ASP A 69 -2.932 -8.089 9.674 1.00 1.76 O ATOM 0 H ASP A 69 -1.534 -5.925 8.076 1.00 0.40 H new ATOM 0 HA ASP A 69 -4.212 -5.994 6.940 1.00 0.57 H new ATOM 0 HB2 ASP A 69 -3.242 -5.627 9.795 1.00 0.94 H new ATOM 0 HB3 ASP A 69 -4.929 -5.674 9.326 1.00 0.94 H new ATOM 1026 N THR A 70 -2.722 -3.340 8.089 1.00 0.35 N ATOM 1027 CA THR A 70 -2.757 -1.913 8.119 1.00 0.30 C ATOM 1028 C THR A 70 -1.929 -1.333 6.979 1.00 0.26 C ATOM 1029 O THR A 70 -0.899 -1.908 6.587 1.00 0.26 O ATOM 1030 CB THR A 70 -2.229 -1.367 9.463 1.00 0.44 C ATOM 1031 OG1 THR A 70 -0.925 -1.907 9.740 1.00 0.54 O ATOM 1032 CG2 THR A 70 -3.170 -1.699 10.598 1.00 0.52 C ATOM 0 H THR A 70 -1.843 -3.749 8.406 1.00 0.35 H new ATOM 0 HA THR A 70 -3.798 -1.610 8.003 1.00 0.30 H new ATOM 0 HB THR A 70 -2.163 -0.282 9.380 1.00 0.44 H new ATOM 0 HG1 THR A 70 -0.599 -1.553 10.594 1.00 0.54 H new ATOM 0 HG21 THR A 70 -2.770 -1.301 11.531 1.00 0.52 H new ATOM 0 HG22 THR A 70 -4.146 -1.255 10.403 1.00 0.52 H new ATOM 0 HG23 THR A 70 -3.273 -2.781 10.680 1.00 0.52 H new ATOM 1040 N PRO A 71 -2.367 -0.208 6.404 1.00 0.27 N ATOM 1041 CA PRO A 71 -1.606 0.499 5.379 1.00 0.28 C ATOM 1042 C PRO A 71 -0.296 0.998 5.957 1.00 0.27 C ATOM 1043 O PRO A 71 0.693 1.099 5.260 1.00 0.30 O ATOM 1044 CB PRO A 71 -2.512 1.666 4.996 1.00 0.33 C ATOM 1045 CG PRO A 71 -3.867 1.223 5.405 1.00 0.35 C ATOM 1046 CD PRO A 71 -3.656 0.435 6.658 1.00 0.33 C ATOM 0 HA PRO A 71 -1.348 -0.126 4.524 1.00 0.28 H new ATOM 0 HB2 PRO A 71 -2.220 2.582 5.510 1.00 0.33 H new ATOM 0 HB3 PRO A 71 -2.466 1.872 3.927 1.00 0.33 H new ATOM 0 HG2 PRO A 71 -4.524 2.075 5.581 1.00 0.35 H new ATOM 0 HG3 PRO A 71 -4.334 0.615 4.630 1.00 0.35 H new ATOM 0 HD2 PRO A 71 -3.626 1.074 7.541 1.00 0.33 H new ATOM 0 HD3 PRO A 71 -4.450 -0.294 6.819 1.00 0.33 H new ATOM 1054 N ARG A 72 -0.322 1.324 7.249 1.00 0.29 N ATOM 1055 CA ARG A 72 0.876 1.672 8.003 1.00 0.34 C ATOM 1056 C ARG A 72 1.940 0.567 7.885 1.00 0.32 C ATOM 1057 O ARG A 72 3.120 0.848 7.648 1.00 0.35 O ATOM 1058 CB ARG A 72 0.518 1.962 9.465 1.00 0.42 C ATOM 1059 CG ARG A 72 1.709 2.238 10.371 1.00 0.72 C ATOM 1060 CD ARG A 72 1.249 2.669 11.751 1.00 0.75 C ATOM 1061 NE ARG A 72 0.599 3.993 11.727 1.00 0.84 N ATOM 1062 CZ ARG A 72 -0.631 4.275 12.189 1.00 1.44 C ATOM 1063 NH1 ARG A 72 -1.435 3.292 12.593 1.00 2.34 N ATOM 1064 NH2 ARG A 72 -1.044 5.545 12.241 1.00 1.57 N ATOM 0 H ARG A 72 -1.179 1.353 7.802 1.00 0.29 H new ATOM 0 HA ARG A 72 1.306 2.579 7.578 1.00 0.34 H new ATOM 0 HB2 ARG A 72 -0.152 2.821 9.497 1.00 0.42 H new ATOM 0 HB3 ARG A 72 -0.035 1.112 9.864 1.00 0.42 H new ATOM 0 HG2 ARG A 72 2.325 1.343 10.452 1.00 0.72 H new ATOM 0 HG3 ARG A 72 2.333 3.016 9.932 1.00 0.72 H new ATOM 0 HD2 ARG A 72 0.553 1.930 12.149 1.00 0.75 H new ATOM 0 HD3 ARG A 72 2.104 2.697 12.426 1.00 0.75 H new ATOM 0 HE ARG A 72 1.131 4.764 11.323 1.00 0.84 H new ATOM 0 HH11 ARG A 72 -1.117 2.324 12.552 1.00 2.34 H new ATOM 0 HH12 ARG A 72 -2.368 3.508 12.943 1.00 2.34 H new ATOM 0 HH21 ARG A 72 -0.426 6.295 11.931 1.00 1.57 H new ATOM 0 HH22 ARG A 72 -1.977 5.764 12.591 1.00 1.57 H new ATOM 1078 N GLU A 73 1.507 -0.687 8.024 1.00 0.30 N ATOM 1079 CA GLU A 73 2.402 -1.829 7.877 1.00 0.31 C ATOM 1080 C GLU A 73 2.899 -1.927 6.435 1.00 0.30 C ATOM 1081 O GLU A 73 4.071 -2.158 6.194 1.00 0.33 O ATOM 1082 CB GLU A 73 1.698 -3.133 8.274 1.00 0.36 C ATOM 1083 CG GLU A 73 2.578 -4.371 8.166 1.00 0.42 C ATOM 1084 CD GLU A 73 3.742 -4.359 9.128 1.00 1.08 C ATOM 1085 OE1 GLU A 73 4.681 -3.575 8.952 1.00 1.68 O ATOM 1086 OE2 GLU A 73 3.730 -5.153 10.097 1.00 1.74 O ATOM 0 H GLU A 73 0.541 -0.935 8.238 1.00 0.30 H new ATOM 0 HA GLU A 73 3.253 -1.680 8.542 1.00 0.31 H new ATOM 0 HB2 GLU A 73 1.340 -3.043 9.300 1.00 0.36 H new ATOM 0 HB3 GLU A 73 0.821 -3.267 7.641 1.00 0.36 H new ATOM 0 HG2 GLU A 73 1.971 -5.257 8.351 1.00 0.42 H new ATOM 0 HG3 GLU A 73 2.958 -4.451 7.147 1.00 0.42 H new ATOM 1093 N LEU A 74 2.001 -1.694 5.489 1.00 0.28 N ATOM 1094 CA LEU A 74 2.333 -1.763 4.068 1.00 0.31 C ATOM 1095 C LEU A 74 3.352 -0.654 3.738 1.00 0.31 C ATOM 1096 O LEU A 74 4.297 -0.869 2.971 1.00 0.34 O ATOM 1097 CB LEU A 74 1.011 -1.668 3.234 1.00 0.32 C ATOM 1098 CG LEU A 74 1.061 -1.878 1.692 1.00 0.35 C ATOM 1099 CD1 LEU A 74 1.625 -0.670 0.962 1.00 0.60 C ATOM 1100 CD2 LEU A 74 1.857 -3.130 1.342 1.00 0.50 C ATOM 0 H LEU A 74 1.028 -1.453 5.679 1.00 0.28 H new ATOM 0 HA LEU A 74 2.804 -2.711 3.809 1.00 0.31 H new ATOM 0 HB2 LEU A 74 0.315 -2.401 3.641 1.00 0.32 H new ATOM 0 HB3 LEU A 74 0.580 -0.683 3.416 1.00 0.32 H new ATOM 0 HG LEU A 74 0.032 -2.007 1.357 1.00 0.35 H new ATOM 0 HD11 LEU A 74 1.639 -0.867 -0.110 1.00 0.60 H new ATOM 0 HD12 LEU A 74 1.001 0.201 1.163 1.00 0.60 H new ATOM 0 HD13 LEU A 74 2.640 -0.477 1.309 1.00 0.60 H new ATOM 0 HD21 LEU A 74 1.879 -3.257 0.260 1.00 0.50 H new ATOM 0 HD22 LEU A 74 2.876 -3.030 1.716 1.00 0.50 H new ATOM 0 HD23 LEU A 74 1.386 -4.000 1.800 1.00 0.50 H new ATOM 1112 N LEU A 75 3.165 0.503 4.356 1.00 0.32 N ATOM 1113 CA LEU A 75 4.089 1.620 4.257 1.00 0.34 C ATOM 1114 C LEU A 75 5.466 1.186 4.708 1.00 0.33 C ATOM 1115 O LEU A 75 6.428 1.267 3.950 1.00 0.31 O ATOM 1116 CB LEU A 75 3.619 2.787 5.139 1.00 0.38 C ATOM 1117 CG LEU A 75 4.522 4.030 5.172 1.00 0.45 C ATOM 1118 CD1 LEU A 75 4.632 4.665 3.805 1.00 0.52 C ATOM 1119 CD2 LEU A 75 4.010 5.036 6.178 1.00 0.52 C ATOM 0 H LEU A 75 2.356 0.693 4.948 1.00 0.32 H new ATOM 0 HA LEU A 75 4.124 1.947 3.218 1.00 0.34 H new ATOM 0 HB2 LEU A 75 2.629 3.093 4.800 1.00 0.38 H new ATOM 0 HB3 LEU A 75 3.507 2.420 6.159 1.00 0.38 H new ATOM 0 HG LEU A 75 5.518 3.707 5.476 1.00 0.45 H new ATOM 0 HD11 LEU A 75 5.277 5.542 3.862 1.00 0.52 H new ATOM 0 HD12 LEU A 75 5.056 3.947 3.103 1.00 0.52 H new ATOM 0 HD13 LEU A 75 3.642 4.965 3.462 1.00 0.52 H new ATOM 0 HD21 LEU A 75 4.664 5.908 6.185 1.00 0.52 H new ATOM 0 HD22 LEU A 75 3.000 5.342 5.905 1.00 0.52 H new ATOM 0 HD23 LEU A 75 3.997 4.584 7.170 1.00 0.52 H new ATOM 1131 N ASP A 76 5.536 0.678 5.933 1.00 0.35 N ATOM 1132 CA ASP A 76 6.800 0.264 6.544 1.00 0.37 C ATOM 1133 C ASP A 76 7.432 -0.891 5.783 1.00 0.34 C ATOM 1134 O ASP A 76 8.653 -0.984 5.689 1.00 0.35 O ATOM 1135 CB ASP A 76 6.611 -0.111 8.020 1.00 0.45 C ATOM 1136 CG ASP A 76 7.929 -0.405 8.715 1.00 0.55 C ATOM 1137 OD1 ASP A 76 8.652 0.549 9.112 1.00 0.69 O ATOM 1138 OD2 ASP A 76 8.272 -1.600 8.879 1.00 0.59 O ATOM 0 H ASP A 76 4.722 0.540 6.532 1.00 0.35 H new ATOM 0 HA ASP A 76 7.476 1.117 6.492 1.00 0.37 H new ATOM 0 HB2 ASP A 76 6.104 0.704 8.537 1.00 0.45 H new ATOM 0 HB3 ASP A 76 5.963 -0.985 8.090 1.00 0.45 H new ATOM 1143 N LEU A 77 6.593 -1.742 5.210 1.00 0.34 N ATOM 1144 CA LEU A 77 7.042 -2.875 4.415 1.00 0.35 C ATOM 1145 C LEU A 77 7.776 -2.348 3.192 1.00 0.34 C ATOM 1146 O LEU A 77 8.917 -2.741 2.919 1.00 0.43 O ATOM 1147 CB LEU A 77 5.816 -3.762 4.013 1.00 0.38 C ATOM 1148 CG LEU A 77 6.071 -5.172 3.390 1.00 0.43 C ATOM 1149 CD1 LEU A 77 6.692 -5.115 1.998 1.00 1.15 C ATOM 1150 CD2 LEU A 77 6.925 -6.025 4.321 1.00 1.54 C ATOM 0 H LEU A 77 5.579 -1.665 5.284 1.00 0.34 H new ATOM 0 HA LEU A 77 7.724 -3.501 4.991 1.00 0.35 H new ATOM 0 HB2 LEU A 77 5.205 -3.902 4.905 1.00 0.38 H new ATOM 0 HB3 LEU A 77 5.217 -3.192 3.303 1.00 0.38 H new ATOM 0 HG LEU A 77 5.091 -5.635 3.272 1.00 0.43 H new ATOM 0 HD11 LEU A 77 6.842 -6.128 1.625 1.00 1.15 H new ATOM 0 HD12 LEU A 77 6.026 -4.575 1.325 1.00 1.15 H new ATOM 0 HD13 LEU A 77 7.652 -4.601 2.049 1.00 1.15 H new ATOM 0 HD21 LEU A 77 7.091 -7.003 3.869 1.00 1.54 H new ATOM 0 HD22 LEU A 77 7.884 -5.534 4.487 1.00 1.54 H new ATOM 0 HD23 LEU A 77 6.411 -6.149 5.274 1.00 1.54 H new ATOM 1162 N ILE A 78 7.155 -1.410 2.493 1.00 0.27 N ATOM 1163 CA ILE A 78 7.774 -0.855 1.321 1.00 0.26 C ATOM 1164 C ILE A 78 8.931 0.047 1.728 1.00 0.28 C ATOM 1165 O ILE A 78 9.895 0.156 1.026 1.00 0.33 O ATOM 1166 CB ILE A 78 6.776 -0.122 0.367 1.00 0.21 C ATOM 1167 CG1 ILE A 78 5.645 -1.077 -0.027 1.00 0.25 C ATOM 1168 CG2 ILE A 78 7.496 0.370 -0.891 1.00 0.25 C ATOM 1169 CD1 ILE A 78 4.666 -0.517 -1.046 1.00 0.29 C ATOM 0 H ILE A 78 6.237 -1.028 2.720 1.00 0.27 H new ATOM 0 HA ILE A 78 8.157 -1.691 0.736 1.00 0.26 H new ATOM 0 HB ILE A 78 6.362 0.740 0.891 1.00 0.21 H new ATOM 0 HG12 ILE A 78 6.083 -1.991 -0.428 1.00 0.25 H new ATOM 0 HG13 ILE A 78 5.094 -1.356 0.871 1.00 0.25 H new ATOM 0 HG21 ILE A 78 6.785 0.877 -1.542 1.00 0.25 H new ATOM 0 HG22 ILE A 78 8.288 1.063 -0.609 1.00 0.25 H new ATOM 0 HG23 ILE A 78 7.929 -0.480 -1.419 1.00 0.25 H new ATOM 0 HD11 ILE A 78 3.901 -1.263 -1.264 1.00 0.29 H new ATOM 0 HD12 ILE A 78 4.195 0.379 -0.643 1.00 0.29 H new ATOM 0 HD13 ILE A 78 5.199 -0.266 -1.963 1.00 0.29 H new ATOM 1181 N ASN A 79 8.853 0.638 2.910 1.00 0.28 N ATOM 1182 CA ASN A 79 9.972 1.429 3.435 1.00 0.32 C ATOM 1183 C ASN A 79 11.181 0.543 3.665 1.00 0.34 C ATOM 1184 O ASN A 79 12.309 0.923 3.354 1.00 0.37 O ATOM 1185 CB ASN A 79 9.618 2.196 4.726 1.00 0.37 C ATOM 1186 CG ASN A 79 8.870 3.517 4.508 1.00 0.43 C ATOM 1187 OD1 ASN A 79 9.035 4.454 5.268 1.00 1.24 O ATOM 1188 ND2 ASN A 79 8.034 3.598 3.505 1.00 0.69 N ATOM 0 H ASN A 79 8.039 0.591 3.523 1.00 0.28 H new ATOM 0 HA ASN A 79 10.205 2.179 2.679 1.00 0.32 H new ATOM 0 HB2 ASN A 79 9.009 1.551 5.359 1.00 0.37 H new ATOM 0 HB3 ASN A 79 10.538 2.402 5.273 1.00 0.37 H new ATOM 0 HD21 ASN A 79 7.507 4.457 3.349 1.00 0.69 H new ATOM 0 HD22 ASN A 79 7.910 2.802 2.879 1.00 0.69 H new ATOM 1195 N GLY A 80 10.943 -0.644 4.184 1.00 0.37 N ATOM 1196 CA GLY A 80 12.009 -1.601 4.370 1.00 0.43 C ATOM 1197 C GLY A 80 12.577 -2.049 3.037 1.00 0.42 C ATOM 1198 O GLY A 80 13.777 -2.261 2.897 1.00 0.50 O ATOM 0 H GLY A 80 10.023 -0.967 4.483 1.00 0.37 H new ATOM 0 HA2 GLY A 80 12.799 -1.157 4.975 1.00 0.43 H new ATOM 0 HA3 GLY A 80 11.635 -2.465 4.919 1.00 0.43 H new ATOM 1202 N ALA A 81 11.710 -2.164 2.052 1.00 0.38 N ATOM 1203 CA ALA A 81 12.106 -2.558 0.710 1.00 0.40 C ATOM 1204 C ALA A 81 12.890 -1.430 0.025 1.00 0.37 C ATOM 1205 O ALA A 81 13.932 -1.665 -0.602 1.00 0.44 O ATOM 1206 CB ALA A 81 10.875 -2.912 -0.108 1.00 0.42 C ATOM 0 H ALA A 81 10.711 -1.988 2.156 1.00 0.38 H new ATOM 0 HA ALA A 81 12.753 -3.433 0.779 1.00 0.40 H new ATOM 0 HB1 ALA A 81 11.178 -3.206 -1.113 1.00 0.42 H new ATOM 0 HB2 ALA A 81 10.347 -3.738 0.368 1.00 0.42 H new ATOM 0 HB3 ALA A 81 10.216 -2.046 -0.167 1.00 0.42 H new ATOM 1212 N LEU A 82 12.399 -0.209 0.186 1.00 0.35 N ATOM 1213 CA LEU A 82 12.985 0.984 -0.394 1.00 0.39 C ATOM 1214 C LEU A 82 14.324 1.314 0.208 1.00 0.53 C ATOM 1215 O LEU A 82 15.123 2.014 -0.406 1.00 0.67 O ATOM 1216 CB LEU A 82 12.033 2.168 -0.271 1.00 0.39 C ATOM 1217 CG LEU A 82 10.756 2.077 -1.105 1.00 0.37 C ATOM 1218 CD1 LEU A 82 9.829 3.231 -0.799 1.00 0.49 C ATOM 1219 CD2 LEU A 82 11.091 2.052 -2.578 1.00 0.49 C ATOM 0 H LEU A 82 11.562 -0.020 0.737 1.00 0.35 H new ATOM 0 HA LEU A 82 13.152 0.776 -1.451 1.00 0.39 H new ATOM 0 HB2 LEU A 82 11.754 2.280 0.777 1.00 0.39 H new ATOM 0 HB3 LEU A 82 12.569 3.073 -0.557 1.00 0.39 H new ATOM 0 HG LEU A 82 10.245 1.150 -0.844 1.00 0.37 H new ATOM 0 HD11 LEU A 82 8.927 3.144 -1.405 1.00 0.49 H new ATOM 0 HD12 LEU A 82 9.560 3.211 0.257 1.00 0.49 H new ATOM 0 HD13 LEU A 82 10.331 4.171 -1.028 1.00 0.49 H new ATOM 0 HD21 LEU A 82 10.171 1.987 -3.159 1.00 0.49 H new ATOM 0 HD22 LEU A 82 11.625 2.964 -2.845 1.00 0.49 H new ATOM 0 HD23 LEU A 82 11.718 1.187 -2.794 1.00 0.49 H new ATOM 1231 N ALA A 83 14.585 0.789 1.391 1.00 0.63 N ATOM 1232 CA ALA A 83 15.869 0.965 2.052 1.00 0.81 C ATOM 1233 C ALA A 83 16.984 0.292 1.250 1.00 0.84 C ATOM 1234 O ALA A 83 18.156 0.594 1.425 1.00 1.00 O ATOM 1235 CB ALA A 83 15.825 0.409 3.467 1.00 0.99 C ATOM 0 H ALA A 83 13.916 0.230 1.921 1.00 0.63 H new ATOM 0 HA ALA A 83 16.079 2.033 2.108 1.00 0.81 H new ATOM 0 HB1 ALA A 83 16.795 0.551 3.944 1.00 0.99 H new ATOM 0 HB2 ALA A 83 15.059 0.932 4.040 1.00 0.99 H new ATOM 0 HB3 ALA A 83 15.589 -0.655 3.433 1.00 0.99 H new ATOM 1241 N GLU A 84 16.598 -0.626 0.375 1.00 0.79 N ATOM 1242 CA GLU A 84 17.532 -1.347 -0.468 1.00 0.94 C ATOM 1243 C GLU A 84 17.081 -1.282 -1.922 1.00 0.95 C ATOM 1244 O GLU A 84 17.520 -2.074 -2.752 1.00 1.34 O ATOM 1245 CB GLU A 84 17.604 -2.803 -0.034 1.00 1.11 C ATOM 1246 CG GLU A 84 18.053 -3.008 1.393 1.00 1.64 C ATOM 1247 CD GLU A 84 18.105 -4.453 1.753 1.00 1.84 C ATOM 1248 OE1 GLU A 84 17.076 -4.999 2.214 1.00 2.18 O ATOM 1249 OE2 GLU A 84 19.164 -5.072 1.601 1.00 2.22 O ATOM 0 H GLU A 84 15.623 -0.890 0.232 1.00 0.79 H new ATOM 0 HA GLU A 84 18.516 -0.887 -0.372 1.00 0.94 H new ATOM 0 HB2 GLU A 84 16.621 -3.256 -0.161 1.00 1.11 H new ATOM 0 HB3 GLU A 84 18.288 -3.333 -0.697 1.00 1.11 H new ATOM 0 HG2 GLU A 84 19.038 -2.563 1.532 1.00 1.64 H new ATOM 0 HG3 GLU A 84 17.371 -2.490 2.067 1.00 1.64 H new ATOM 1256 N ALA A 85 16.225 -0.332 -2.228 1.00 0.92 N ATOM 1257 CA ALA A 85 15.695 -0.203 -3.573 1.00 1.13 C ATOM 1258 C ALA A 85 16.532 0.754 -4.373 1.00 1.45 C ATOM 1259 O ALA A 85 17.164 1.656 -3.805 1.00 2.15 O ATOM 1260 CB ALA A 85 14.256 0.262 -3.549 1.00 1.72 C ATOM 0 H ALA A 85 15.880 0.363 -1.566 1.00 0.92 H new ATOM 0 HA ALA A 85 15.728 -1.186 -4.044 1.00 1.13 H new ATOM 0 HB1 ALA A 85 13.885 0.350 -4.570 1.00 1.72 H new ATOM 0 HB2 ALA A 85 13.649 -0.461 -3.003 1.00 1.72 H new ATOM 0 HB3 ALA A 85 14.195 1.232 -3.056 1.00 1.72 H new ATOM 1266 N ALA A 86 16.532 0.573 -5.666 1.00 1.81 N ATOM 1267 CA ALA A 86 17.306 1.400 -6.546 1.00 2.61 C ATOM 1268 C ALA A 86 16.429 2.498 -7.104 1.00 2.71 C ATOM 1269 O ALA A 86 15.916 2.372 -8.237 1.00 3.04 O ATOM 1270 CB ALA A 86 17.935 0.565 -7.653 1.00 3.54 C ATOM 1271 OXT ALA A 86 16.199 3.481 -6.383 1.00 3.10 O ATOM 0 H ALA A 86 15.994 -0.154 -6.138 1.00 1.81 H new ATOM 0 HA ALA A 86 18.122 1.860 -5.989 1.00 2.61 H new ATOM 0 HB1 ALA A 86 18.518 1.211 -8.310 1.00 3.54 H new ATOM 0 HB2 ALA A 86 18.588 -0.189 -7.214 1.00 3.54 H new ATOM 0 HB3 ALA A 86 17.150 0.075 -8.229 1.00 3.54 H new TER 1277 ALA A 86 HETATM 1278 O23 PSR A 87 -9.259 -12.276 -3.485 1.00 1.31 O HETATM 1279 P24 PSR A 87 -9.115 -11.247 -4.653 1.00 1.02 P HETATM 1280 O26 PSR A 87 -10.223 -11.249 -5.761 1.00 1.20 O HETATM 1281 O27 PSR A 87 -7.743 -11.445 -5.327 1.00 0.86 O HETATM 1282 C28 PSR A 87 -7.346 -10.495 -6.378 1.00 0.77 C HETATM 1283 C29 PSR A 87 -5.866 -10.643 -6.771 1.00 0.82 C HETATM 1284 C30 PSR A 87 -5.601 -9.599 -7.808 1.00 0.94 C HETATM 1285 C31 PSR A 87 -4.976 -10.344 -5.575 1.00 0.94 C HETATM 1286 C32 PSR A 87 -5.531 -12.061 -7.416 1.00 0.97 C HETATM 1287 O33 PSR A 87 -6.252 -12.201 -8.641 1.00 1.07 O HETATM 1288 C34 PSR A 87 -5.909 -13.271 -6.549 1.00 1.04 C HETATM 1289 O35 PSR A 87 -6.776 -14.054 -6.980 1.00 1.12 O HETATM 1290 N36 PSR A 87 -5.299 -13.450 -5.382 1.00 1.17 N HETATM 1291 C37 PSR A 87 -5.596 -14.583 -4.500 1.00 1.38 C HETATM 1292 C38 PSR A 87 -4.386 -15.499 -4.182 1.00 1.65 C HETATM 1293 C39 PSR A 87 -3.757 -15.351 -2.799 1.00 1.64 C HETATM 1294 O40 PSR A 87 -3.033 -16.251 -2.316 1.00 2.45 O HETATM 1295 N41 PSR A 87 -4.037 -14.255 -2.185 1.00 1.40 N HETATM 1296 C42 PSR A 87 -3.584 -13.892 -0.870 1.00 1.54 C HETATM 1297 C43 PSR A 87 -4.187 -12.570 -0.489 1.00 1.34 C HETATM 1298 S1 PSR A 87 -3.051 -11.275 -0.782 1.00 1.78 S HETATM 1299 C1 PSR A 87 -3.081 -11.184 -2.517 1.00 1.60 C HETATM 1300 O1 PSR A 87 -3.867 -11.805 -3.243 1.00 2.22 O HETATM 1301 C2 PSR A 87 -2.053 -10.241 -3.100 1.00 1.64 C HETATM 1302 C3 PSR A 87 -1.112 -10.921 -4.076 1.00 1.78 C HETATM 1303 C4 PSR A 87 -0.117 -9.916 -4.607 1.00 1.76 C HETATM 0 HC43 PSR A 87 -0.648 -9.113 -5.117 1.00 1.76 H new HETATM 0 HC42 PSR A 87 0.459 -9.502 -3.779 1.00 1.76 H new HETATM 0 HC41 PSR A 87 0.558 -10.407 -5.308 1.00 1.76 H new HETATM 0 HC32 PSR A 87 -0.589 -11.739 -3.581 1.00 1.78 H new HETATM 0 HC31 PSR A 87 -1.679 -11.356 -4.899 1.00 1.78 H new HETATM 0 HC22 PSR A 87 -2.565 -9.423 -3.607 1.00 1.64 H new HETATM 0 HC21 PSR A 87 -1.472 -9.800 -2.290 1.00 1.64 H new HETATM 0 H432 PSR A 87 -5.098 -12.400 -1.063 1.00 1.34 H new HETATM 0 H431 PSR A 87 -4.471 -12.582 0.563 1.00 1.34 H new HETATM 0 H422 PSR A 87 -3.871 -14.658 -0.149 1.00 1.54 H new HETATM 0 H421 PSR A 87 -2.496 -13.828 -0.852 1.00 1.54 H new HETATM 0 H411 PSR A 87 -4.632 -13.586 -2.674 1.00 1.40 H new HETATM 0 H382 PSR A 87 -4.703 -16.535 -4.302 1.00 1.65 H new HETATM 0 H381 PSR A 87 -3.614 -15.313 -4.928 1.00 1.65 H new HETATM 0 H372 PSR A 87 -5.998 -14.199 -3.563 1.00 1.38 H new HETATM 0 H371 PSR A 87 -6.379 -15.187 -4.959 1.00 1.38 H new HETATM 0 H361 PSR A 87 -4.596 -12.772 -5.088 1.00 1.17 H new HETATM 0 H331 PSR A 87 -6.665 -13.089 -8.678 1.00 1.07 H new HETATM 0 H321 PSR A 87 -4.448 -12.066 -7.542 1.00 0.97 H new HETATM 0 H313 PSR A 87 -5.155 -9.324 -5.234 1.00 0.94 H new HETATM 0 H312 PSR A 87 -5.203 -11.041 -4.769 1.00 0.94 H new HETATM 0 H311 PSR A 87 -3.930 -10.452 -5.864 1.00 0.94 H new HETATM 0 H303 PSR A 87 -6.252 -9.765 -8.666 1.00 0.94 H new HETATM 0 H302 PSR A 87 -5.798 -8.612 -7.389 1.00 0.94 H new HETATM 0 H301 PSR A 87 -4.560 -9.658 -8.126 1.00 0.94 H new HETATM 0 H282 PSR A 87 -7.970 -10.649 -7.258 1.00 0.77 H new HETATM 0 H281 PSR A 87 -7.528 -9.477 -6.032 1.00 0.77 H new