USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 662 hydrogens (33 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 69:sc= 2.03 USER MOD Set 1.2: A 48 THR OG1 : rot -31:sc= -0.157 USER MOD Single : A 1 MET CE :methyl 158:sc= -0.123 (180deg=-0.805) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -72:sc= 1.18 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00854 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -66:sc= 0.404 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 168:sc= 0.0498 USER MOD Single : A 46 MET CE :methyl 149:sc=-0.00819 (180deg=-0.664) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 30:sc=-0.00954 USER MOD Single : A 59 SER OG : rot 37:sc= 0.216 USER MOD Single : A 70 THR OG1 : rot -34:sc= -0.325 USER MOD Single : A 79 ASN : amide:sc= -1.93 K(o=-1.9,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.195 -14.519 -0.086 1.00 3.07 N ATOM 2 CA MET A 1 -17.542 -13.419 -0.777 1.00 2.76 C ATOM 3 C MET A 1 -17.170 -12.325 0.196 1.00 2.34 C ATOM 4 O MET A 1 -18.037 -11.697 0.801 1.00 2.38 O ATOM 5 CB MET A 1 -18.443 -12.835 -1.874 1.00 2.93 C ATOM 6 CG MET A 1 -17.781 -11.706 -2.669 1.00 3.33 C ATOM 7 SD MET A 1 -18.905 -10.889 -3.818 1.00 4.18 S ATOM 8 CE MET A 1 -20.073 -10.166 -2.663 1.00 4.50 C ATOM 0 H1 MET A 1 -18.443 -15.261 -0.771 1.00 3.07 H new ATOM 0 H2 MET A 1 -17.551 -14.911 0.630 1.00 3.07 H new ATOM 0 H3 MET A 1 -19.059 -14.173 0.378 1.00 3.07 H new ATOM 0 HA MET A 1 -16.639 -13.817 -1.240 1.00 2.76 H new ATOM 0 HB2 MET A 1 -18.731 -13.632 -2.560 1.00 2.93 H new ATOM 0 HB3 MET A 1 -19.360 -12.460 -1.419 1.00 2.93 H new ATOM 0 HG2 MET A 1 -17.382 -10.967 -1.974 1.00 3.33 H new ATOM 0 HG3 MET A 1 -16.935 -12.110 -3.225 1.00 3.33 H new ATOM 0 HE1 MET A 1 -20.587 -9.331 -3.140 1.00 4.50 H new ATOM 0 HE2 MET A 1 -20.803 -10.919 -2.365 1.00 4.50 H new ATOM 0 HE3 MET A 1 -19.540 -9.809 -1.782 1.00 4.50 H new ATOM 20 N ALA A 2 -15.885 -12.141 0.357 1.00 2.23 N ATOM 21 CA ALA A 2 -15.306 -11.094 1.150 1.00 1.97 C ATOM 22 C ALA A 2 -13.876 -10.976 0.680 1.00 1.62 C ATOM 23 O ALA A 2 -12.992 -11.691 1.138 1.00 1.83 O ATOM 24 CB ALA A 2 -15.380 -11.405 2.645 1.00 2.32 C ATOM 0 H ALA A 2 -15.187 -12.743 -0.080 1.00 2.23 H new ATOM 0 HA ALA A 2 -15.849 -10.157 1.025 1.00 1.97 H new ATOM 0 HB1 ALA A 2 -14.931 -10.588 3.209 1.00 2.32 H new ATOM 0 HB2 ALA A 2 -16.423 -11.521 2.941 1.00 2.32 H new ATOM 0 HB3 ALA A 2 -14.839 -12.329 2.852 1.00 2.32 H new ATOM 30 N THR A 3 -13.679 -10.160 -0.299 1.00 1.33 N ATOM 31 CA THR A 3 -12.410 -10.050 -0.958 1.00 1.10 C ATOM 32 C THR A 3 -11.465 -9.075 -0.229 1.00 0.90 C ATOM 33 O THR A 3 -11.297 -7.917 -0.631 1.00 0.87 O ATOM 34 CB THR A 3 -12.636 -9.597 -2.403 1.00 1.27 C ATOM 35 OG1 THR A 3 -13.883 -10.171 -2.888 1.00 1.70 O ATOM 36 CG2 THR A 3 -11.496 -10.079 -3.291 1.00 1.78 C ATOM 0 H THR A 3 -14.398 -9.541 -0.673 1.00 1.33 H new ATOM 0 HA THR A 3 -11.929 -11.028 -0.945 1.00 1.10 H new ATOM 0 HB THR A 3 -12.679 -8.508 -2.433 1.00 1.27 H new ATOM 0 HG1 THR A 3 -14.037 -9.885 -3.813 1.00 1.70 H new ATOM 0 HG21 THR A 3 -11.669 -9.750 -4.316 1.00 1.78 H new ATOM 0 HG22 THR A 3 -10.554 -9.665 -2.931 1.00 1.78 H new ATOM 0 HG23 THR A 3 -11.448 -11.168 -3.262 1.00 1.78 H new ATOM 44 N LEU A 4 -10.937 -9.517 0.890 1.00 0.86 N ATOM 45 CA LEU A 4 -9.961 -8.736 1.623 1.00 0.72 C ATOM 46 C LEU A 4 -8.566 -9.113 1.171 1.00 0.67 C ATOM 47 O LEU A 4 -8.219 -10.295 1.152 1.00 0.83 O ATOM 48 CB LEU A 4 -10.058 -8.916 3.168 1.00 0.71 C ATOM 49 CG LEU A 4 -11.307 -8.374 3.903 1.00 0.87 C ATOM 50 CD1 LEU A 4 -11.573 -6.921 3.554 1.00 0.80 C ATOM 51 CD2 LEU A 4 -12.539 -9.228 3.661 1.00 1.75 C ATOM 0 H LEU A 4 -11.167 -10.415 1.315 1.00 0.86 H new ATOM 0 HA LEU A 4 -10.176 -7.690 1.406 1.00 0.72 H new ATOM 0 HB2 LEU A 4 -9.986 -9.982 3.382 1.00 0.71 H new ATOM 0 HB3 LEU A 4 -9.182 -8.442 3.611 1.00 0.71 H new ATOM 0 HG LEU A 4 -11.086 -8.429 4.969 1.00 0.87 H new ATOM 0 HD11 LEU A 4 -12.457 -6.574 4.089 1.00 0.80 H new ATOM 0 HD12 LEU A 4 -10.714 -6.315 3.842 1.00 0.80 H new ATOM 0 HD13 LEU A 4 -11.739 -6.829 2.481 1.00 0.80 H new ATOM 0 HD21 LEU A 4 -13.387 -8.804 4.199 1.00 1.75 H new ATOM 0 HD22 LEU A 4 -12.761 -9.252 2.594 1.00 1.75 H new ATOM 0 HD23 LEU A 4 -12.354 -10.242 4.016 1.00 1.75 H new ATOM 63 N LEU A 5 -7.787 -8.124 0.779 1.00 0.55 N ATOM 64 CA LEU A 5 -6.406 -8.380 0.436 1.00 0.51 C ATOM 65 C LEU A 5 -5.621 -8.584 1.698 1.00 0.46 C ATOM 66 O LEU A 5 -5.877 -7.909 2.713 1.00 0.50 O ATOM 67 CB LEU A 5 -5.755 -7.281 -0.427 1.00 0.53 C ATOM 68 CG LEU A 5 -5.766 -5.847 0.100 1.00 0.62 C ATOM 69 CD1 LEU A 5 -4.474 -5.159 -0.255 1.00 0.66 C ATOM 70 CD2 LEU A 5 -6.908 -5.068 -0.520 1.00 0.95 C ATOM 0 H LEU A 5 -8.082 -7.152 0.692 1.00 0.55 H new ATOM 0 HA LEU A 5 -6.395 -9.278 -0.182 1.00 0.51 H new ATOM 0 HB2 LEU A 5 -4.717 -7.564 -0.599 1.00 0.53 H new ATOM 0 HB3 LEU A 5 -6.251 -7.283 -1.398 1.00 0.53 H new ATOM 0 HG LEU A 5 -5.888 -5.882 1.183 1.00 0.62 H new ATOM 0 HD11 LEU A 5 -4.490 -4.137 0.124 1.00 0.66 H new ATOM 0 HD12 LEU A 5 -3.639 -5.699 0.192 1.00 0.66 H new ATOM 0 HD13 LEU A 5 -4.357 -5.142 -1.339 1.00 0.66 H new ATOM 0 HD21 LEU A 5 -6.904 -4.048 -0.135 1.00 0.95 H new ATOM 0 HD22 LEU A 5 -6.789 -5.048 -1.603 1.00 0.95 H new ATOM 0 HD23 LEU A 5 -7.854 -5.547 -0.268 1.00 0.95 H new ATOM 82 N THR A 6 -4.682 -9.490 1.652 1.00 0.47 N ATOM 83 CA THR A 6 -3.906 -9.813 2.806 1.00 0.49 C ATOM 84 C THR A 6 -2.716 -8.872 2.952 1.00 0.40 C ATOM 85 O THR A 6 -2.500 -7.977 2.116 1.00 0.38 O ATOM 86 CB THR A 6 -3.394 -11.268 2.750 1.00 0.70 C ATOM 87 OG1 THR A 6 -2.587 -11.455 1.564 1.00 0.82 O ATOM 88 CG2 THR A 6 -4.556 -12.253 2.746 1.00 0.93 C ATOM 0 H THR A 6 -4.438 -10.020 0.815 1.00 0.47 H new ATOM 0 HA THR A 6 -4.562 -9.699 3.669 1.00 0.49 H new ATOM 0 HB THR A 6 -2.789 -11.456 3.637 1.00 0.70 H new ATOM 0 HG1 THR A 6 -3.165 -11.456 0.772 1.00 0.82 H new ATOM 0 HG21 THR A 6 -4.170 -13.271 2.706 1.00 0.93 H new ATOM 0 HG22 THR A 6 -5.146 -12.124 3.654 1.00 0.93 H new ATOM 0 HG23 THR A 6 -5.186 -12.070 1.875 1.00 0.93 H new ATOM 96 N THR A 7 -1.931 -9.099 3.971 1.00 0.44 N ATOM 97 CA THR A 7 -0.730 -8.360 4.204 1.00 0.42 C ATOM 98 C THR A 7 0.284 -8.692 3.093 1.00 0.37 C ATOM 99 O THR A 7 1.058 -7.835 2.652 1.00 0.39 O ATOM 100 CB THR A 7 -0.173 -8.785 5.552 1.00 0.50 C ATOM 101 OG1 THR A 7 -1.262 -8.869 6.486 1.00 0.58 O ATOM 102 CG2 THR A 7 0.833 -7.768 6.042 1.00 0.54 C ATOM 0 H THR A 7 -2.116 -9.816 4.672 1.00 0.44 H new ATOM 0 HA THR A 7 -0.926 -7.288 4.201 1.00 0.42 H new ATOM 0 HB THR A 7 0.323 -9.751 5.458 1.00 0.50 H new ATOM 0 HG1 THR A 7 -0.921 -9.144 7.362 1.00 0.58 H new ATOM 0 HG21 THR A 7 1.226 -8.082 7.009 1.00 0.54 H new ATOM 0 HG22 THR A 7 1.651 -7.691 5.325 1.00 0.54 H new ATOM 0 HG23 THR A 7 0.348 -6.797 6.145 1.00 0.54 H new ATOM 110 N ASP A 8 0.218 -9.936 2.599 1.00 0.41 N ATOM 111 CA ASP A 8 1.109 -10.374 1.543 1.00 0.46 C ATOM 112 C ASP A 8 0.726 -9.777 0.228 1.00 0.42 C ATOM 113 O ASP A 8 1.552 -9.619 -0.653 1.00 0.47 O ATOM 114 CB ASP A 8 1.211 -11.890 1.436 1.00 0.62 C ATOM 115 CG ASP A 8 2.126 -12.478 2.472 1.00 1.41 C ATOM 116 OD1 ASP A 8 3.346 -12.518 2.254 1.00 1.98 O ATOM 117 OD2 ASP A 8 1.628 -12.899 3.544 1.00 2.01 O ATOM 0 H ASP A 8 -0.442 -10.645 2.918 1.00 0.41 H new ATOM 0 HA ASP A 8 2.100 -10.012 1.816 1.00 0.46 H new ATOM 0 HB2 ASP A 8 0.218 -12.326 1.543 1.00 0.62 H new ATOM 0 HB3 ASP A 8 1.572 -12.158 0.443 1.00 0.62 H new ATOM 122 N ASP A 9 -0.532 -9.422 0.095 1.00 0.41 N ATOM 123 CA ASP A 9 -0.995 -8.755 -1.111 1.00 0.46 C ATOM 124 C ASP A 9 -0.454 -7.362 -1.160 1.00 0.40 C ATOM 125 O ASP A 9 0.014 -6.911 -2.201 1.00 0.46 O ATOM 126 CB ASP A 9 -2.516 -8.747 -1.239 1.00 0.54 C ATOM 127 CG ASP A 9 -3.064 -10.106 -1.542 1.00 0.98 C ATOM 128 OD1 ASP A 9 -2.844 -10.614 -2.655 1.00 1.21 O ATOM 129 OD2 ASP A 9 -3.772 -10.667 -0.684 1.00 1.83 O ATOM 0 H ASP A 9 -1.252 -9.581 0.799 1.00 0.41 H new ATOM 0 HA ASP A 9 -0.618 -9.325 -1.960 1.00 0.46 H new ATOM 0 HB2 ASP A 9 -2.955 -8.378 -0.312 1.00 0.54 H new ATOM 0 HB3 ASP A 9 -2.809 -8.055 -2.028 1.00 0.54 H new ATOM 134 N LEU A 10 -0.503 -6.693 -0.022 1.00 0.36 N ATOM 135 CA LEU A 10 0.074 -5.374 0.129 1.00 0.35 C ATOM 136 C LEU A 10 1.579 -5.463 -0.129 1.00 0.33 C ATOM 137 O LEU A 10 2.136 -4.685 -0.897 1.00 0.36 O ATOM 138 CB LEU A 10 -0.185 -4.844 1.547 1.00 0.37 C ATOM 139 CG LEU A 10 0.383 -3.446 1.876 1.00 0.41 C ATOM 140 CD1 LEU A 10 -0.279 -2.367 1.028 1.00 0.51 C ATOM 141 CD2 LEU A 10 0.206 -3.154 3.346 1.00 0.48 C ATOM 0 H LEU A 10 -0.946 -7.052 0.824 1.00 0.36 H new ATOM 0 HA LEU A 10 -0.383 -4.689 -0.585 1.00 0.35 H new ATOM 0 HB2 LEU A 10 -1.262 -4.821 1.711 1.00 0.37 H new ATOM 0 HB3 LEU A 10 0.231 -5.557 2.259 1.00 0.37 H new ATOM 0 HG LEU A 10 1.447 -3.442 1.639 1.00 0.41 H new ATOM 0 HD11 LEU A 10 0.142 -1.394 1.283 1.00 0.51 H new ATOM 0 HD12 LEU A 10 -0.102 -2.574 -0.027 1.00 0.51 H new ATOM 0 HD13 LEU A 10 -1.352 -2.360 1.221 1.00 0.51 H new ATOM 0 HD21 LEU A 10 0.609 -2.167 3.572 1.00 0.48 H new ATOM 0 HD22 LEU A 10 -0.854 -3.180 3.597 1.00 0.48 H new ATOM 0 HD23 LEU A 10 0.736 -3.905 3.932 1.00 0.48 H new ATOM 153 N ARG A 11 2.203 -6.459 0.505 1.00 0.33 N ATOM 154 CA ARG A 11 3.629 -6.766 0.346 1.00 0.37 C ATOM 155 C ARG A 11 3.981 -6.937 -1.144 1.00 0.39 C ATOM 156 O ARG A 11 4.869 -6.273 -1.650 1.00 0.45 O ATOM 157 CB ARG A 11 3.981 -8.045 1.168 1.00 0.45 C ATOM 158 CG ARG A 11 5.407 -8.583 1.009 1.00 0.72 C ATOM 159 CD ARG A 11 5.653 -9.830 1.893 1.00 0.63 C ATOM 160 NE ARG A 11 5.831 -9.508 3.327 1.00 1.12 N ATOM 161 CZ ARG A 11 5.403 -10.267 4.386 1.00 1.36 C ATOM 162 NH1 ARG A 11 4.606 -11.307 4.211 1.00 1.47 N ATOM 163 NH2 ARG A 11 5.805 -9.948 5.621 1.00 2.27 N ATOM 0 H ARG A 11 1.725 -7.085 1.153 1.00 0.33 H new ATOM 0 HA ARG A 11 4.224 -5.937 0.728 1.00 0.37 H new ATOM 0 HB2 ARG A 11 3.812 -7.831 2.223 1.00 0.45 H new ATOM 0 HB3 ARG A 11 3.284 -8.835 0.887 1.00 0.45 H new ATOM 0 HG2 ARG A 11 5.585 -8.837 -0.036 1.00 0.72 H new ATOM 0 HG3 ARG A 11 6.121 -7.803 1.274 1.00 0.72 H new ATOM 0 HD2 ARG A 11 4.812 -10.515 1.784 1.00 0.63 H new ATOM 0 HD3 ARG A 11 6.539 -10.353 1.533 1.00 0.63 H new ATOM 0 HE ARG A 11 6.318 -8.640 3.548 1.00 1.12 H new ATOM 0 HH11 ARG A 11 4.296 -11.560 3.273 1.00 1.47 H new ATOM 0 HH12 ARG A 11 4.301 -11.857 5.014 1.00 1.47 H new ATOM 0 HH21 ARG A 11 6.422 -9.149 5.766 1.00 2.27 H new ATOM 0 HH22 ARG A 11 5.494 -10.504 6.418 1.00 2.27 H new ATOM 177 N ARG A 12 3.237 -7.791 -1.840 1.00 0.40 N ATOM 178 CA ARG A 12 3.473 -8.054 -3.251 1.00 0.48 C ATOM 179 C ARG A 12 3.281 -6.822 -4.124 1.00 0.47 C ATOM 180 O ARG A 12 4.112 -6.547 -4.976 1.00 0.50 O ATOM 181 CB ARG A 12 2.621 -9.228 -3.778 1.00 0.56 C ATOM 182 CG ARG A 12 3.050 -10.592 -3.260 1.00 0.94 C ATOM 183 CD ARG A 12 2.213 -11.731 -3.854 1.00 1.18 C ATOM 184 NE ARG A 12 0.791 -11.707 -3.441 1.00 1.76 N ATOM 185 CZ ARG A 12 -0.026 -12.790 -3.513 1.00 2.29 C ATOM 186 NH1 ARG A 12 0.439 -13.933 -3.990 1.00 2.31 N ATOM 187 NH2 ARG A 12 -1.304 -12.719 -3.157 1.00 3.30 N ATOM 0 H ARG A 12 2.458 -8.316 -1.442 1.00 0.40 H new ATOM 0 HA ARG A 12 4.522 -8.341 -3.320 1.00 0.48 H new ATOM 0 HB2 ARG A 12 1.580 -9.059 -3.503 1.00 0.56 H new ATOM 0 HB3 ARG A 12 2.666 -9.235 -4.867 1.00 0.56 H new ATOM 0 HG2 ARG A 12 4.101 -10.754 -3.498 1.00 0.94 H new ATOM 0 HG3 ARG A 12 2.963 -10.609 -2.174 1.00 0.94 H new ATOM 0 HD2 ARG A 12 2.267 -11.680 -4.941 1.00 1.18 H new ATOM 0 HD3 ARG A 12 2.651 -12.684 -3.558 1.00 1.18 H new ATOM 0 HE ARG A 12 0.405 -10.833 -3.084 1.00 1.76 H new ATOM 0 HH11 ARG A 12 1.408 -13.999 -4.302 1.00 2.31 H new ATOM 0 HH12 ARG A 12 -0.171 -14.748 -4.046 1.00 2.31 H new ATOM 0 HH21 ARG A 12 -1.692 -11.837 -2.821 1.00 3.30 H new ATOM 0 HH22 ARG A 12 -1.898 -13.546 -3.220 1.00 3.30 H new ATOM 201 N ALA A 13 2.211 -6.080 -3.887 1.00 0.47 N ATOM 202 CA ALA A 13 1.906 -4.879 -4.674 1.00 0.53 C ATOM 203 C ALA A 13 2.973 -3.812 -4.490 1.00 0.46 C ATOM 204 O ALA A 13 3.363 -3.131 -5.455 1.00 0.48 O ATOM 205 CB ALA A 13 0.552 -4.331 -4.309 1.00 0.63 C ATOM 0 H ALA A 13 1.532 -6.283 -3.154 1.00 0.47 H new ATOM 0 HA ALA A 13 1.894 -5.168 -5.725 1.00 0.53 H new ATOM 0 HB1 ALA A 13 0.347 -3.441 -4.904 1.00 0.63 H new ATOM 0 HB2 ALA A 13 -0.211 -5.084 -4.507 1.00 0.63 H new ATOM 0 HB3 ALA A 13 0.538 -4.070 -3.251 1.00 0.63 H new ATOM 211 N LEU A 14 3.465 -3.692 -3.266 1.00 0.42 N ATOM 212 CA LEU A 14 4.505 -2.730 -2.935 1.00 0.39 C ATOM 213 C LEU A 14 5.794 -3.114 -3.677 1.00 0.40 C ATOM 214 O LEU A 14 6.537 -2.258 -4.165 1.00 0.46 O ATOM 215 CB LEU A 14 4.698 -2.702 -1.401 1.00 0.45 C ATOM 216 CG LEU A 14 5.495 -1.534 -0.804 1.00 0.54 C ATOM 217 CD1 LEU A 14 4.820 -0.196 -1.099 1.00 0.44 C ATOM 218 CD2 LEU A 14 5.625 -1.710 0.696 1.00 1.00 C ATOM 0 H LEU A 14 3.155 -4.258 -2.476 1.00 0.42 H new ATOM 0 HA LEU A 14 4.225 -1.725 -3.252 1.00 0.39 H new ATOM 0 HB2 LEU A 14 3.711 -2.706 -0.939 1.00 0.45 H new ATOM 0 HB3 LEU A 14 5.191 -3.629 -1.108 1.00 0.45 H new ATOM 0 HG LEU A 14 6.483 -1.533 -1.264 1.00 0.54 H new ATOM 0 HD11 LEU A 14 5.408 0.612 -0.663 1.00 0.44 H new ATOM 0 HD12 LEU A 14 4.750 -0.054 -2.177 1.00 0.44 H new ATOM 0 HD13 LEU A 14 3.819 -0.190 -0.667 1.00 0.44 H new ATOM 0 HD21 LEU A 14 6.192 -0.877 1.112 1.00 1.00 H new ATOM 0 HD22 LEU A 14 4.633 -1.735 1.147 1.00 1.00 H new ATOM 0 HD23 LEU A 14 6.144 -2.645 0.909 1.00 1.00 H new ATOM 230 N VAL A 15 6.009 -4.426 -3.810 1.00 0.44 N ATOM 231 CA VAL A 15 7.139 -4.970 -4.560 1.00 0.53 C ATOM 232 C VAL A 15 6.941 -4.747 -6.085 1.00 0.55 C ATOM 233 O VAL A 15 7.874 -4.317 -6.776 1.00 0.64 O ATOM 234 CB VAL A 15 7.355 -6.489 -4.256 1.00 0.61 C ATOM 235 CG1 VAL A 15 8.449 -7.098 -5.143 1.00 0.74 C ATOM 236 CG2 VAL A 15 7.733 -6.660 -2.792 1.00 0.64 C ATOM 0 H VAL A 15 5.404 -5.138 -3.401 1.00 0.44 H new ATOM 0 HA VAL A 15 8.033 -4.436 -4.239 1.00 0.53 H new ATOM 0 HB VAL A 15 6.423 -7.012 -4.471 1.00 0.61 H new ATOM 0 HG11 VAL A 15 8.568 -8.154 -4.901 1.00 0.74 H new ATOM 0 HG12 VAL A 15 8.167 -6.996 -6.191 1.00 0.74 H new ATOM 0 HG13 VAL A 15 9.391 -6.577 -4.969 1.00 0.74 H new ATOM 0 HG21 VAL A 15 7.884 -7.718 -2.576 1.00 0.64 H new ATOM 0 HG22 VAL A 15 8.653 -6.113 -2.587 1.00 0.64 H new ATOM 0 HG23 VAL A 15 6.933 -6.272 -2.162 1.00 0.64 H new ATOM 246 N GLU A 16 5.722 -5.016 -6.601 1.00 0.59 N ATOM 247 CA GLU A 16 5.415 -4.801 -8.034 1.00 0.69 C ATOM 248 C GLU A 16 5.670 -3.351 -8.452 1.00 0.65 C ATOM 249 O GLU A 16 6.031 -3.077 -9.593 1.00 0.77 O ATOM 250 CB GLU A 16 3.968 -5.174 -8.383 1.00 0.89 C ATOM 251 CG GLU A 16 3.591 -6.628 -8.166 1.00 1.11 C ATOM 252 CD GLU A 16 2.163 -6.928 -8.612 1.00 1.54 C ATOM 253 OE1 GLU A 16 1.203 -6.434 -7.963 1.00 2.18 O ATOM 254 OE2 GLU A 16 1.976 -7.643 -9.610 1.00 1.95 O ATOM 0 H GLU A 16 4.941 -5.379 -6.054 1.00 0.59 H new ATOM 0 HA GLU A 16 6.086 -5.460 -8.585 1.00 0.69 H new ATOM 0 HB2 GLU A 16 3.299 -4.552 -7.789 1.00 0.89 H new ATOM 0 HB3 GLU A 16 3.790 -4.924 -9.429 1.00 0.89 H new ATOM 0 HG2 GLU A 16 4.283 -7.266 -8.716 1.00 1.11 H new ATOM 0 HG3 GLU A 16 3.699 -6.876 -7.110 1.00 1.11 H new ATOM 261 N SER A 17 5.511 -2.441 -7.515 1.00 0.59 N ATOM 262 CA SER A 17 5.716 -1.031 -7.770 1.00 0.64 C ATOM 263 C SER A 17 7.217 -0.701 -7.866 1.00 0.74 C ATOM 264 O SER A 17 7.607 0.288 -8.483 1.00 1.04 O ATOM 265 CB SER A 17 5.055 -0.227 -6.667 1.00 0.68 C ATOM 266 OG SER A 17 3.697 -0.636 -6.513 1.00 1.27 O ATOM 0 H SER A 17 5.237 -2.657 -6.557 1.00 0.59 H new ATOM 0 HA SER A 17 5.264 -0.770 -8.727 1.00 0.64 H new ATOM 0 HB2 SER A 17 5.594 -0.367 -5.730 1.00 0.68 H new ATOM 0 HB3 SER A 17 5.099 0.836 -6.904 1.00 0.68 H new ATOM 0 HG SER A 17 3.669 -1.544 -6.146 1.00 1.27 H new ATOM 272 N ALA A 18 8.044 -1.534 -7.256 1.00 0.70 N ATOM 273 CA ALA A 18 9.472 -1.337 -7.293 1.00 0.87 C ATOM 274 C ALA A 18 10.030 -1.892 -8.596 1.00 1.05 C ATOM 275 O ALA A 18 10.974 -1.333 -9.174 1.00 1.57 O ATOM 276 CB ALA A 18 10.144 -1.987 -6.090 1.00 0.95 C ATOM 0 H ALA A 18 7.743 -2.354 -6.729 1.00 0.70 H new ATOM 0 HA ALA A 18 9.682 -0.269 -7.246 1.00 0.87 H new ATOM 0 HB1 ALA A 18 11.220 -1.824 -6.142 1.00 0.95 H new ATOM 0 HB2 ALA A 18 9.754 -1.546 -5.173 1.00 0.95 H new ATOM 0 HB3 ALA A 18 9.939 -3.058 -6.093 1.00 0.95 H new ATOM 282 N GLY A 19 9.442 -2.979 -9.054 1.00 0.98 N ATOM 283 CA GLY A 19 9.815 -3.559 -10.314 1.00 1.32 C ATOM 284 C GLY A 19 9.980 -5.047 -10.228 1.00 1.47 C ATOM 285 O GLY A 19 9.389 -5.692 -9.366 1.00 1.85 O ATOM 0 H GLY A 19 8.699 -3.476 -8.563 1.00 0.98 H new ATOM 0 HA2 GLY A 19 9.056 -3.322 -11.060 1.00 1.32 H new ATOM 0 HA3 GLY A 19 10.748 -3.111 -10.656 1.00 1.32 H new ATOM 289 N GLU A 20 10.757 -5.585 -11.134 1.00 1.96 N ATOM 290 CA GLU A 20 11.069 -6.996 -11.165 1.00 2.68 C ATOM 291 C GLU A 20 12.500 -7.161 -10.687 1.00 2.91 C ATOM 292 O GLU A 20 13.449 -7.144 -11.480 1.00 3.66 O ATOM 293 CB GLU A 20 10.922 -7.550 -12.601 1.00 3.52 C ATOM 294 CG GLU A 20 11.257 -9.030 -12.776 1.00 4.20 C ATOM 295 CD GLU A 20 10.268 -9.974 -12.135 1.00 4.87 C ATOM 296 OE1 GLU A 20 9.275 -10.340 -12.765 1.00 5.27 O ATOM 297 OE2 GLU A 20 10.467 -10.336 -10.950 1.00 5.31 O ATOM 0 H GLU A 20 11.198 -5.050 -11.882 1.00 1.96 H new ATOM 0 HA GLU A 20 10.383 -7.548 -10.522 1.00 2.68 H new ATOM 0 HB2 GLU A 20 9.896 -7.387 -12.931 1.00 3.52 H new ATOM 0 HB3 GLU A 20 11.565 -6.970 -13.262 1.00 3.52 H new ATOM 0 HG2 GLU A 20 11.316 -9.253 -13.841 1.00 4.20 H new ATOM 0 HG3 GLU A 20 12.245 -9.218 -12.356 1.00 4.20 H new ATOM 304 N THR A 21 12.664 -7.204 -9.398 1.00 2.73 N ATOM 305 CA THR A 21 13.958 -7.350 -8.818 1.00 3.25 C ATOM 306 C THR A 21 13.914 -8.398 -7.716 1.00 3.14 C ATOM 307 O THR A 21 12.883 -9.053 -7.509 1.00 3.43 O ATOM 308 CB THR A 21 14.504 -6.001 -8.255 1.00 3.93 C ATOM 309 OG1 THR A 21 13.555 -5.433 -7.340 1.00 4.30 O ATOM 310 CG2 THR A 21 14.797 -4.993 -9.364 1.00 4.40 C ATOM 0 H THR A 21 11.902 -7.139 -8.723 1.00 2.73 H new ATOM 0 HA THR A 21 14.639 -7.673 -9.605 1.00 3.25 H new ATOM 0 HB THR A 21 15.440 -6.220 -7.741 1.00 3.93 H new ATOM 0 HG1 THR A 21 13.905 -4.587 -6.989 1.00 4.30 H new ATOM 0 HG21 THR A 21 15.175 -4.069 -8.926 1.00 4.40 H new ATOM 0 HG22 THR A 21 15.544 -5.405 -10.042 1.00 4.40 H new ATOM 0 HG23 THR A 21 13.881 -4.784 -9.917 1.00 4.40 H new ATOM 318 N ASP A 22 15.015 -8.547 -7.010 1.00 3.24 N ATOM 319 CA ASP A 22 15.085 -9.454 -5.877 1.00 3.46 C ATOM 320 C ASP A 22 14.374 -8.836 -4.682 1.00 3.15 C ATOM 321 O ASP A 22 13.770 -9.548 -3.870 1.00 3.71 O ATOM 322 CB ASP A 22 16.549 -9.805 -5.529 1.00 4.08 C ATOM 323 CG ASP A 22 17.259 -10.608 -6.602 1.00 4.82 C ATOM 324 OD1 ASP A 22 17.422 -10.096 -7.742 1.00 5.44 O ATOM 325 OD2 ASP A 22 17.683 -11.752 -6.328 1.00 5.14 O ATOM 0 H ASP A 22 15.883 -8.047 -7.201 1.00 3.24 H new ATOM 0 HA ASP A 22 14.584 -10.385 -6.144 1.00 3.46 H new ATOM 0 HB2 ASP A 22 17.102 -8.882 -5.354 1.00 4.08 H new ATOM 0 HB3 ASP A 22 16.566 -10.369 -4.596 1.00 4.08 H new ATOM 330 N GLY A 23 14.399 -7.500 -4.606 1.00 2.69 N ATOM 331 CA GLY A 23 13.783 -6.801 -3.507 1.00 2.70 C ATOM 332 C GLY A 23 14.665 -6.822 -2.281 1.00 2.24 C ATOM 333 O GLY A 23 15.813 -7.254 -2.350 1.00 2.70 O ATOM 0 H GLY A 23 14.842 -6.896 -5.298 1.00 2.69 H new ATOM 0 HA2 GLY A 23 13.582 -5.769 -3.796 1.00 2.70 H new ATOM 0 HA3 GLY A 23 12.822 -7.259 -3.274 1.00 2.70 H new ATOM 337 N THR A 24 14.144 -6.355 -1.181 1.00 1.89 N ATOM 338 CA THR A 24 14.842 -6.362 0.071 1.00 1.88 C ATOM 339 C THR A 24 13.876 -5.936 1.167 1.00 1.65 C ATOM 340 O THR A 24 13.133 -4.947 1.006 1.00 2.03 O ATOM 341 CB THR A 24 16.118 -5.418 0.059 1.00 2.50 C ATOM 342 OG1 THR A 24 16.867 -5.526 1.304 1.00 3.09 O ATOM 343 CG2 THR A 24 15.758 -3.945 -0.196 1.00 2.87 C ATOM 0 H THR A 24 13.208 -5.953 -1.130 1.00 1.89 H new ATOM 0 HA THR A 24 15.207 -7.372 0.256 1.00 1.88 H new ATOM 0 HB THR A 24 16.740 -5.761 -0.768 1.00 2.50 H new ATOM 0 HG1 THR A 24 16.327 -5.173 2.042 1.00 3.09 H new ATOM 0 HG21 THR A 24 16.667 -3.343 -0.194 1.00 2.87 H new ATOM 0 HG22 THR A 24 15.264 -3.853 -1.163 1.00 2.87 H new ATOM 0 HG23 THR A 24 15.088 -3.593 0.588 1.00 2.87 H new ATOM 351 N ASP A 25 13.804 -6.747 2.202 1.00 1.52 N ATOM 352 CA ASP A 25 13.044 -6.433 3.399 1.00 1.56 C ATOM 353 C ASP A 25 11.553 -6.661 3.222 1.00 1.29 C ATOM 354 O ASP A 25 11.141 -7.308 2.262 1.00 1.63 O ATOM 355 CB ASP A 25 13.427 -5.052 3.993 1.00 2.14 C ATOM 356 CG ASP A 25 14.802 -5.097 4.594 1.00 2.62 C ATOM 357 OD1 ASP A 25 14.960 -5.591 5.743 1.00 3.06 O ATOM 358 OD2 ASP A 25 15.755 -4.618 3.930 1.00 3.01 O ATOM 0 H ASP A 25 14.275 -7.651 2.239 1.00 1.52 H new ATOM 0 HA ASP A 25 13.334 -7.152 4.165 1.00 1.56 H new ATOM 0 HB2 ASP A 25 13.390 -4.292 3.213 1.00 2.14 H new ATOM 0 HB3 ASP A 25 12.701 -4.763 4.753 1.00 2.14 H new ATOM 363 N LEU A 26 10.753 -6.200 4.205 1.00 1.14 N ATOM 364 CA LEU A 26 9.301 -6.464 4.288 1.00 0.93 C ATOM 365 C LEU A 26 9.086 -7.875 4.800 1.00 0.97 C ATOM 366 O LEU A 26 7.965 -8.359 4.873 1.00 1.44 O ATOM 367 CB LEU A 26 8.509 -6.249 2.948 1.00 1.11 C ATOM 368 CG LEU A 26 8.249 -4.811 2.452 1.00 0.87 C ATOM 369 CD1 LEU A 26 9.529 -4.047 2.108 1.00 1.38 C ATOM 370 CD2 LEU A 26 7.316 -4.846 1.253 1.00 1.53 C ATOM 0 H LEU A 26 11.101 -5.627 4.973 1.00 1.14 H new ATOM 0 HA LEU A 26 8.895 -5.723 4.977 1.00 0.93 H new ATOM 0 HB2 LEU A 26 9.047 -6.776 2.160 1.00 1.11 H new ATOM 0 HB3 LEU A 26 7.541 -6.739 3.056 1.00 1.11 H new ATOM 0 HG LEU A 26 7.784 -4.269 3.276 1.00 0.87 H new ATOM 0 HD11 LEU A 26 9.273 -3.044 1.766 1.00 1.38 H new ATOM 0 HD12 LEU A 26 10.161 -3.979 2.993 1.00 1.38 H new ATOM 0 HD13 LEU A 26 10.066 -4.573 1.319 1.00 1.38 H new ATOM 0 HD21 LEU A 26 7.134 -3.830 0.904 1.00 1.53 H new ATOM 0 HD22 LEU A 26 7.774 -5.428 0.453 1.00 1.53 H new ATOM 0 HD23 LEU A 26 6.371 -5.306 1.541 1.00 1.53 H new ATOM 382 N SER A 27 10.184 -8.508 5.185 1.00 1.01 N ATOM 383 CA SER A 27 10.210 -9.878 5.645 1.00 1.18 C ATOM 384 C SER A 27 9.800 -9.951 7.126 1.00 1.27 C ATOM 385 O SER A 27 8.853 -10.667 7.495 1.00 1.98 O ATOM 386 CB SER A 27 11.631 -10.409 5.456 1.00 1.52 C ATOM 387 OG SER A 27 12.075 -10.164 4.124 1.00 2.26 O ATOM 0 H SER A 27 11.103 -8.066 5.184 1.00 1.01 H new ATOM 0 HA SER A 27 9.504 -10.483 5.075 1.00 1.18 H new ATOM 0 HB2 SER A 27 12.304 -9.928 6.166 1.00 1.52 H new ATOM 0 HB3 SER A 27 11.658 -11.478 5.665 1.00 1.52 H new ATOM 0 HG SER A 27 12.987 -10.507 4.015 1.00 2.26 H new ATOM 393 N GLY A 28 10.499 -9.195 7.963 1.00 1.18 N ATOM 394 CA GLY A 28 10.214 -9.168 9.390 1.00 1.46 C ATOM 395 C GLY A 28 9.199 -8.099 9.679 1.00 1.19 C ATOM 396 O GLY A 28 9.470 -7.152 10.426 1.00 1.73 O ATOM 0 H GLY A 28 11.269 -8.591 7.676 1.00 1.18 H new ATOM 0 HA2 GLY A 28 9.838 -10.138 9.715 1.00 1.46 H new ATOM 0 HA3 GLY A 28 11.129 -8.977 9.951 1.00 1.46 H new ATOM 400 N ASP A 29 8.016 -8.281 9.080 1.00 0.90 N ATOM 401 CA ASP A 29 6.901 -7.327 9.097 1.00 0.83 C ATOM 402 C ASP A 29 7.320 -6.082 8.288 1.00 0.79 C ATOM 403 O ASP A 29 8.352 -6.116 7.599 1.00 1.33 O ATOM 404 CB ASP A 29 6.453 -6.957 10.546 1.00 1.20 C ATOM 405 CG ASP A 29 5.028 -6.393 10.622 1.00 1.95 C ATOM 406 OD1 ASP A 29 4.831 -5.180 10.346 1.00 2.68 O ATOM 407 OD2 ASP A 29 4.108 -7.161 10.952 1.00 2.44 O ATOM 0 H ASP A 29 7.801 -9.127 8.551 1.00 0.90 H new ATOM 0 HA ASP A 29 6.028 -7.789 8.637 1.00 0.83 H new ATOM 0 HB2 ASP A 29 6.518 -7.845 11.175 1.00 1.20 H new ATOM 0 HB3 ASP A 29 7.148 -6.224 10.956 1.00 1.20 H new ATOM 412 N PHE A 30 6.530 -5.029 8.347 1.00 0.42 N ATOM 413 CA PHE A 30 6.741 -3.786 7.605 1.00 0.36 C ATOM 414 C PHE A 30 5.552 -2.857 7.757 1.00 0.32 C ATOM 415 O PHE A 30 5.608 -1.714 7.345 1.00 0.35 O ATOM 416 CB PHE A 30 7.006 -4.000 6.109 1.00 0.37 C ATOM 417 CG PHE A 30 5.824 -4.521 5.311 1.00 0.35 C ATOM 418 CD1 PHE A 30 5.398 -5.835 5.462 1.00 0.40 C ATOM 419 CD2 PHE A 30 5.161 -3.702 4.407 1.00 0.38 C ATOM 420 CE1 PHE A 30 4.341 -6.319 4.738 1.00 0.46 C ATOM 421 CE2 PHE A 30 4.088 -4.183 3.672 1.00 0.42 C ATOM 422 CZ PHE A 30 3.676 -5.499 3.840 1.00 0.46 C ATOM 0 H PHE A 30 5.693 -5.007 8.930 1.00 0.42 H new ATOM 0 HA PHE A 30 7.635 -3.340 8.040 1.00 0.36 H new ATOM 0 HB2 PHE A 30 7.328 -3.054 5.675 1.00 0.37 H new ATOM 0 HB3 PHE A 30 7.835 -4.700 6.000 1.00 0.37 H new ATOM 0 HD1 PHE A 30 5.907 -6.483 6.160 1.00 0.40 H new ATOM 0 HD2 PHE A 30 5.484 -2.680 4.275 1.00 0.38 H new ATOM 0 HE1 PHE A 30 4.024 -7.343 4.867 1.00 0.46 H new ATOM 0 HE2 PHE A 30 3.576 -3.538 2.973 1.00 0.42 H new ATOM 0 HZ PHE A 30 2.840 -5.882 3.273 1.00 0.46 H new ATOM 432 N LEU A 31 4.482 -3.350 8.375 1.00 0.35 N ATOM 433 CA LEU A 31 3.272 -2.594 8.516 1.00 0.36 C ATOM 434 C LEU A 31 3.487 -1.452 9.450 1.00 0.39 C ATOM 435 O LEU A 31 3.134 -0.316 9.144 1.00 0.46 O ATOM 436 CB LEU A 31 2.130 -3.478 9.028 1.00 0.40 C ATOM 437 CG LEU A 31 1.688 -4.611 8.114 1.00 0.39 C ATOM 438 CD1 LEU A 31 0.577 -5.399 8.775 1.00 0.45 C ATOM 439 CD2 LEU A 31 1.221 -4.056 6.781 1.00 0.38 C ATOM 0 H LEU A 31 4.444 -4.283 8.786 1.00 0.35 H new ATOM 0 HA LEU A 31 2.996 -2.209 7.534 1.00 0.36 H new ATOM 0 HB2 LEU A 31 2.433 -3.908 9.983 1.00 0.40 H new ATOM 0 HB3 LEU A 31 1.267 -2.841 9.224 1.00 0.40 H new ATOM 0 HG LEU A 31 2.534 -5.275 7.935 1.00 0.39 H new ATOM 0 HD11 LEU A 31 0.264 -6.209 8.116 1.00 0.45 H new ATOM 0 HD12 LEU A 31 0.936 -5.815 9.716 1.00 0.45 H new ATOM 0 HD13 LEU A 31 -0.270 -4.741 8.969 1.00 0.45 H new ATOM 0 HD21 LEU A 31 0.907 -4.876 6.135 1.00 0.38 H new ATOM 0 HD22 LEU A 31 0.382 -3.380 6.942 1.00 0.38 H new ATOM 0 HD23 LEU A 31 2.038 -3.513 6.307 1.00 0.38 H new ATOM 451 N ASP A 32 4.114 -1.742 10.568 1.00 0.43 N ATOM 452 CA ASP A 32 4.329 -0.737 11.598 1.00 0.52 C ATOM 453 C ASP A 32 5.707 -0.083 11.379 1.00 0.50 C ATOM 454 O ASP A 32 6.281 0.548 12.263 1.00 0.66 O ATOM 455 CB ASP A 32 4.205 -1.384 12.988 1.00 0.69 C ATOM 456 CG ASP A 32 3.688 -0.427 14.065 1.00 1.46 C ATOM 457 OD1 ASP A 32 2.456 -0.155 14.095 1.00 1.95 O ATOM 458 OD2 ASP A 32 4.474 0.031 14.924 1.00 2.20 O ATOM 0 H ASP A 32 4.486 -2.665 10.792 1.00 0.43 H new ATOM 0 HA ASP A 32 3.572 0.044 11.537 1.00 0.52 H new ATOM 0 HB2 ASP A 32 3.534 -2.241 12.922 1.00 0.69 H new ATOM 0 HB3 ASP A 32 5.180 -1.765 13.290 1.00 0.69 H new ATOM 463 N LEU A 33 6.232 -0.268 10.176 1.00 0.42 N ATOM 464 CA LEU A 33 7.454 0.368 9.730 1.00 0.50 C ATOM 465 C LEU A 33 7.023 1.580 8.919 1.00 0.45 C ATOM 466 O LEU A 33 5.930 1.587 8.393 1.00 0.57 O ATOM 467 CB LEU A 33 8.296 -0.577 8.826 1.00 0.66 C ATOM 468 CG LEU A 33 8.819 -1.878 9.439 1.00 0.80 C ATOM 469 CD1 LEU A 33 9.723 -2.608 8.454 1.00 1.52 C ATOM 470 CD2 LEU A 33 9.592 -1.601 10.686 1.00 1.18 C ATOM 0 H LEU A 33 5.810 -0.876 9.474 1.00 0.42 H new ATOM 0 HA LEU A 33 8.076 0.633 10.585 1.00 0.50 H new ATOM 0 HB2 LEU A 33 7.690 -0.837 7.958 1.00 0.66 H new ATOM 0 HB3 LEU A 33 9.153 -0.012 8.459 1.00 0.66 H new ATOM 0 HG LEU A 33 7.957 -2.501 9.677 1.00 0.80 H new ATOM 0 HD11 LEU A 33 10.085 -3.531 8.908 1.00 1.52 H new ATOM 0 HD12 LEU A 33 9.161 -2.844 7.550 1.00 1.52 H new ATOM 0 HD13 LEU A 33 10.571 -1.972 8.198 1.00 1.52 H new ATOM 0 HD21 LEU A 33 9.955 -2.539 11.105 1.00 1.18 H new ATOM 0 HD22 LEU A 33 10.439 -0.956 10.453 1.00 1.18 H new ATOM 0 HD23 LEU A 33 8.947 -1.105 11.411 1.00 1.18 H new ATOM 482 N ARG A 34 7.838 2.590 8.810 1.00 0.43 N ATOM 483 CA ARG A 34 7.432 3.752 8.026 1.00 0.42 C ATOM 484 C ARG A 34 7.947 3.589 6.615 1.00 0.36 C ATOM 485 O ARG A 34 8.916 2.858 6.392 1.00 0.45 O ATOM 486 CB ARG A 34 7.986 5.069 8.578 1.00 0.58 C ATOM 487 CG ARG A 34 7.713 5.360 10.036 1.00 0.77 C ATOM 488 CD ARG A 34 8.123 6.785 10.354 1.00 1.08 C ATOM 489 NE ARG A 34 8.229 7.049 11.784 1.00 1.82 N ATOM 490 CZ ARG A 34 8.226 8.269 12.334 1.00 2.41 C ATOM 491 NH1 ARG A 34 7.958 9.344 11.595 1.00 2.43 N ATOM 492 NH2 ARG A 34 8.481 8.413 13.631 1.00 3.44 N ATOM 0 H ARG A 34 8.764 2.647 9.235 1.00 0.43 H new ATOM 0 HA ARG A 34 6.344 3.801 8.066 1.00 0.42 H new ATOM 0 HB2 ARG A 34 9.065 5.075 8.426 1.00 0.58 H new ATOM 0 HB3 ARG A 34 7.576 5.886 7.985 1.00 0.58 H new ATOM 0 HG2 ARG A 34 6.655 5.218 10.254 1.00 0.77 H new ATOM 0 HG3 ARG A 34 8.265 4.663 10.666 1.00 0.77 H new ATOM 0 HD2 ARG A 34 9.083 6.994 9.881 1.00 1.08 H new ATOM 0 HD3 ARG A 34 7.397 7.471 9.918 1.00 1.08 H new ATOM 0 HE ARG A 34 8.311 6.247 12.409 1.00 1.82 H new ATOM 0 HH11 ARG A 34 7.753 9.241 10.601 1.00 2.43 H new ATOM 0 HH12 ARG A 34 7.958 10.270 12.023 1.00 2.43 H new ATOM 0 HH21 ARG A 34 8.679 7.594 14.206 1.00 3.44 H new ATOM 0 HH22 ARG A 34 8.479 9.342 14.051 1.00 3.44 H new ATOM 506 N PHE A 35 7.345 4.282 5.670 1.00 0.33 N ATOM 507 CA PHE A 35 7.831 4.246 4.287 1.00 0.33 C ATOM 508 C PHE A 35 9.220 4.882 4.222 1.00 0.38 C ATOM 509 O PHE A 35 10.076 4.484 3.420 1.00 0.43 O ATOM 510 CB PHE A 35 6.872 4.957 3.330 1.00 0.34 C ATOM 511 CG PHE A 35 5.499 4.367 3.298 1.00 0.36 C ATOM 512 CD1 PHE A 35 5.264 3.150 2.675 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.446 5.020 3.896 1.00 0.40 C ATOM 514 CE1 PHE A 35 4.001 2.606 2.656 1.00 0.50 C ATOM 515 CE2 PHE A 35 3.183 4.477 3.883 1.00 0.48 C ATOM 516 CZ PHE A 35 2.962 3.275 3.265 1.00 0.51 C ATOM 0 H PHE A 35 6.528 4.873 5.821 1.00 0.33 H new ATOM 0 HA PHE A 35 7.888 3.205 3.970 1.00 0.33 H new ATOM 0 HB2 PHE A 35 6.799 6.006 3.617 1.00 0.34 H new ATOM 0 HB3 PHE A 35 7.292 4.930 2.324 1.00 0.34 H new ATOM 0 HD1 PHE A 35 6.080 2.625 2.201 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.613 5.970 4.381 1.00 0.40 H new ATOM 0 HE1 PHE A 35 3.825 1.660 2.166 1.00 0.50 H new ATOM 0 HE2 PHE A 35 2.366 4.998 4.360 1.00 0.48 H new ATOM 0 HZ PHE A 35 1.969 2.850 3.255 1.00 0.51 H new ATOM 526 N GLU A 36 9.432 5.856 5.113 1.00 0.48 N ATOM 527 CA GLU A 36 10.724 6.527 5.294 1.00 0.62 C ATOM 528 C GLU A 36 11.817 5.480 5.593 1.00 0.63 C ATOM 529 O GLU A 36 12.878 5.461 4.975 1.00 0.72 O ATOM 530 CB GLU A 36 10.642 7.448 6.517 1.00 0.83 C ATOM 531 CG GLU A 36 9.551 8.506 6.477 1.00 1.40 C ATOM 532 CD GLU A 36 9.751 9.521 5.388 1.00 1.83 C ATOM 533 OE1 GLU A 36 10.702 10.319 5.465 1.00 1.89 O ATOM 534 OE2 GLU A 36 8.987 9.493 4.406 1.00 2.73 O ATOM 0 H GLU A 36 8.703 6.205 5.736 1.00 0.48 H new ATOM 0 HA GLU A 36 10.960 7.086 4.388 1.00 0.62 H new ATOM 0 HB2 GLU A 36 10.491 6.831 7.403 1.00 0.83 H new ATOM 0 HB3 GLU A 36 11.603 7.948 6.636 1.00 0.83 H new ATOM 0 HG2 GLU A 36 8.586 8.019 6.338 1.00 1.40 H new ATOM 0 HG3 GLU A 36 9.514 9.017 7.439 1.00 1.40 H new ATOM 541 N ASP A 37 11.485 4.602 6.522 1.00 0.61 N ATOM 542 CA ASP A 37 12.372 3.562 7.057 1.00 0.70 C ATOM 543 C ASP A 37 12.793 2.584 5.981 1.00 0.69 C ATOM 544 O ASP A 37 13.984 2.315 5.797 1.00 0.82 O ATOM 545 CB ASP A 37 11.634 2.841 8.213 1.00 0.77 C ATOM 546 CG ASP A 37 12.399 1.693 8.857 1.00 0.98 C ATOM 547 OD1 ASP A 37 13.213 1.939 9.779 1.00 1.27 O ATOM 548 OD2 ASP A 37 12.146 0.539 8.509 1.00 1.36 O ATOM 0 H ASP A 37 10.558 4.586 6.946 1.00 0.61 H new ATOM 0 HA ASP A 37 13.287 4.021 7.432 1.00 0.70 H new ATOM 0 HB2 ASP A 37 11.396 3.574 8.983 1.00 0.77 H new ATOM 0 HB3 ASP A 37 10.687 2.457 7.834 1.00 0.77 H new ATOM 553 N ILE A 38 11.823 2.120 5.212 1.00 0.59 N ATOM 554 CA ILE A 38 12.083 1.142 4.171 1.00 0.63 C ATOM 555 C ILE A 38 12.529 1.776 2.830 1.00 0.63 C ATOM 556 O ILE A 38 12.678 1.083 1.825 1.00 0.66 O ATOM 557 CB ILE A 38 10.893 0.156 3.953 1.00 0.59 C ATOM 558 CG1 ILE A 38 9.594 0.936 3.645 1.00 0.48 C ATOM 559 CG2 ILE A 38 10.721 -0.742 5.185 1.00 0.67 C ATOM 560 CD1 ILE A 38 8.372 0.062 3.417 1.00 0.54 C ATOM 0 H ILE A 38 10.847 2.406 5.290 1.00 0.59 H new ATOM 0 HA ILE A 38 12.926 0.560 4.543 1.00 0.63 H new ATOM 0 HB ILE A 38 11.112 -0.480 3.095 1.00 0.59 H new ATOM 0 HG12 ILE A 38 9.389 1.616 4.472 1.00 0.48 H new ATOM 0 HG13 ILE A 38 9.756 1.550 2.759 1.00 0.48 H new ATOM 0 HG21 ILE A 38 9.888 -1.426 5.023 1.00 0.67 H new ATOM 0 HG22 ILE A 38 11.634 -1.314 5.349 1.00 0.67 H new ATOM 0 HG23 ILE A 38 10.518 -0.124 6.060 1.00 0.67 H new ATOM 0 HD11 ILE A 38 7.508 0.692 3.208 1.00 0.54 H new ATOM 0 HD12 ILE A 38 8.551 -0.601 2.570 1.00 0.54 H new ATOM 0 HD13 ILE A 38 8.179 -0.534 4.309 1.00 0.54 H new ATOM 572 N GLY A 39 12.808 3.078 2.855 1.00 0.63 N ATOM 573 CA GLY A 39 13.311 3.784 1.677 1.00 0.68 C ATOM 574 C GLY A 39 12.318 3.817 0.525 1.00 0.59 C ATOM 575 O GLY A 39 12.653 3.462 -0.596 1.00 0.70 O ATOM 0 H GLY A 39 12.694 3.667 3.680 1.00 0.63 H new ATOM 0 HA2 GLY A 39 13.567 4.806 1.956 1.00 0.68 H new ATOM 0 HA3 GLY A 39 14.231 3.306 1.341 1.00 0.68 H new ATOM 579 N TYR A 40 11.111 4.220 0.803 1.00 0.45 N ATOM 580 CA TYR A 40 10.094 4.327 -0.217 1.00 0.45 C ATOM 581 C TYR A 40 9.660 5.754 -0.439 1.00 0.47 C ATOM 582 O TYR A 40 9.129 6.391 0.466 1.00 0.62 O ATOM 583 CB TYR A 40 8.872 3.477 0.128 1.00 0.42 C ATOM 584 CG TYR A 40 8.888 2.097 -0.476 1.00 0.46 C ATOM 585 CD1 TYR A 40 9.712 1.116 0.057 1.00 0.53 C ATOM 586 CD2 TYR A 40 8.102 1.775 -1.571 1.00 0.57 C ATOM 587 CE1 TYR A 40 9.750 -0.145 -0.478 1.00 0.60 C ATOM 588 CE2 TYR A 40 8.132 0.507 -2.119 1.00 0.68 C ATOM 589 CZ TYR A 40 8.876 -0.434 -1.608 1.00 0.67 C ATOM 590 OH TYR A 40 9.007 -1.712 -2.114 1.00 0.78 O ATOM 0 H TYR A 40 10.800 4.484 1.738 1.00 0.45 H new ATOM 0 HA TYR A 40 10.544 3.956 -1.138 1.00 0.45 H new ATOM 0 HB2 TYR A 40 8.801 3.386 1.212 1.00 0.42 H new ATOM 0 HB3 TYR A 40 7.975 3.998 -0.207 1.00 0.42 H new ATOM 0 HD1 TYR A 40 10.334 1.350 0.908 1.00 0.53 H new ATOM 0 HD2 TYR A 40 7.457 2.526 -2.002 1.00 0.57 H new ATOM 0 HE1 TYR A 40 10.407 -0.901 -0.075 1.00 0.60 H new ATOM 0 HE2 TYR A 40 7.527 0.291 -2.987 1.00 0.68 H new ATOM 0 HH TYR A 40 8.271 -1.895 -2.735 1.00 0.78 H new ATOM 600 N ASP A 41 9.885 6.254 -1.639 1.00 0.55 N ATOM 601 CA ASP A 41 9.387 7.572 -1.998 1.00 0.69 C ATOM 602 C ASP A 41 7.955 7.434 -2.413 1.00 0.85 C ATOM 603 O ASP A 41 7.446 6.302 -2.606 1.00 1.62 O ATOM 604 CB ASP A 41 10.141 8.234 -3.164 1.00 0.82 C ATOM 605 CG ASP A 41 11.570 8.589 -2.872 1.00 0.99 C ATOM 606 OD1 ASP A 41 11.810 9.662 -2.251 1.00 1.27 O ATOM 607 OD2 ASP A 41 12.479 7.862 -3.310 1.00 1.32 O ATOM 0 H ASP A 41 10.403 5.776 -2.376 1.00 0.55 H new ATOM 0 HA ASP A 41 9.525 8.204 -1.121 1.00 0.69 H new ATOM 0 HB2 ASP A 41 10.117 7.562 -4.022 1.00 0.82 H new ATOM 0 HB3 ASP A 41 9.609 9.140 -3.454 1.00 0.82 H new ATOM 612 N SER A 42 7.324 8.551 -2.642 1.00 0.50 N ATOM 613 CA SER A 42 5.947 8.583 -3.027 1.00 0.53 C ATOM 614 C SER A 42 5.757 7.966 -4.405 1.00 0.51 C ATOM 615 O SER A 42 4.721 7.397 -4.686 1.00 0.48 O ATOM 616 CB SER A 42 5.458 9.995 -3.003 1.00 0.69 C ATOM 617 OG SER A 42 6.311 10.800 -3.855 1.00 1.05 O ATOM 0 H SER A 42 7.757 9.471 -2.565 1.00 0.50 H new ATOM 0 HA SER A 42 5.364 7.993 -2.319 1.00 0.53 H new ATOM 0 HB2 SER A 42 4.426 10.043 -3.350 1.00 0.69 H new ATOM 0 HB3 SER A 42 5.470 10.381 -1.984 1.00 0.69 H new ATOM 622 N LEU A 43 6.785 8.101 -5.257 1.00 0.57 N ATOM 623 CA LEU A 43 6.802 7.510 -6.603 1.00 0.62 C ATOM 624 C LEU A 43 6.435 6.035 -6.544 1.00 0.56 C ATOM 625 O LEU A 43 5.508 5.602 -7.192 1.00 0.58 O ATOM 626 CB LEU A 43 8.198 7.698 -7.253 1.00 0.74 C ATOM 627 CG LEU A 43 8.453 6.974 -8.588 1.00 0.86 C ATOM 628 CD1 LEU A 43 7.469 7.411 -9.656 1.00 1.40 C ATOM 629 CD2 LEU A 43 9.877 7.228 -9.045 1.00 1.19 C ATOM 0 H LEU A 43 7.630 8.625 -5.031 1.00 0.57 H new ATOM 0 HA LEU A 43 6.060 8.022 -7.217 1.00 0.62 H new ATOM 0 HB2 LEU A 43 8.357 8.765 -7.411 1.00 0.74 H new ATOM 0 HB3 LEU A 43 8.951 7.366 -6.539 1.00 0.74 H new ATOM 0 HG LEU A 43 8.310 5.905 -8.428 1.00 0.86 H new ATOM 0 HD11 LEU A 43 7.679 6.879 -10.584 1.00 1.40 H new ATOM 0 HD12 LEU A 43 6.454 7.184 -9.330 1.00 1.40 H new ATOM 0 HD13 LEU A 43 7.566 8.484 -9.823 1.00 1.40 H new ATOM 0 HD21 LEU A 43 10.053 6.714 -9.990 1.00 1.19 H new ATOM 0 HD22 LEU A 43 10.030 8.299 -9.180 1.00 1.19 H new ATOM 0 HD23 LEU A 43 10.572 6.854 -8.294 1.00 1.19 H new ATOM 641 N ALA A 44 7.136 5.298 -5.719 1.00 0.54 N ATOM 642 CA ALA A 44 6.918 3.879 -5.607 1.00 0.54 C ATOM 643 C ALA A 44 5.623 3.600 -4.858 1.00 0.47 C ATOM 644 O ALA A 44 4.856 2.723 -5.233 1.00 0.53 O ATOM 645 CB ALA A 44 8.097 3.214 -4.913 1.00 0.59 C ATOM 0 H ALA A 44 7.869 5.662 -5.110 1.00 0.54 H new ATOM 0 HA ALA A 44 6.831 3.459 -6.609 1.00 0.54 H new ATOM 0 HB1 ALA A 44 7.916 2.142 -4.836 1.00 0.59 H new ATOM 0 HB2 ALA A 44 9.005 3.389 -5.490 1.00 0.59 H new ATOM 0 HB3 ALA A 44 8.216 3.634 -3.914 1.00 0.59 H new ATOM 651 N LEU A 45 5.379 4.403 -3.846 1.00 0.42 N ATOM 652 CA LEU A 45 4.255 4.237 -2.940 1.00 0.38 C ATOM 653 C LEU A 45 2.909 4.449 -3.664 1.00 0.37 C ATOM 654 O LEU A 45 1.982 3.642 -3.528 1.00 0.39 O ATOM 655 CB LEU A 45 4.409 5.271 -1.823 1.00 0.35 C ATOM 656 CG LEU A 45 3.818 4.960 -0.444 1.00 0.37 C ATOM 657 CD1 LEU A 45 4.189 6.064 0.506 1.00 0.38 C ATOM 658 CD2 LEU A 45 2.313 4.793 -0.470 1.00 0.53 C ATOM 0 H LEU A 45 5.966 5.207 -3.622 1.00 0.42 H new ATOM 0 HA LEU A 45 4.253 3.222 -2.543 1.00 0.38 H new ATOM 0 HB2 LEU A 45 5.475 5.458 -1.691 1.00 0.35 H new ATOM 0 HB3 LEU A 45 3.962 6.202 -2.171 1.00 0.35 H new ATOM 0 HG LEU A 45 4.234 4.007 -0.116 1.00 0.37 H new ATOM 0 HD11 LEU A 45 3.773 5.852 1.491 1.00 0.38 H new ATOM 0 HD12 LEU A 45 5.274 6.133 0.578 1.00 0.38 H new ATOM 0 HD13 LEU A 45 3.789 7.009 0.139 1.00 0.38 H new ATOM 0 HD21 LEU A 45 1.954 4.574 0.536 1.00 0.53 H new ATOM 0 HD22 LEU A 45 1.851 5.713 -0.828 1.00 0.53 H new ATOM 0 HD23 LEU A 45 2.050 3.971 -1.136 1.00 0.53 H new ATOM 670 N MET A 46 2.795 5.530 -4.433 1.00 0.37 N ATOM 671 CA MET A 46 1.527 5.834 -5.073 1.00 0.40 C ATOM 672 C MET A 46 1.195 4.864 -6.191 1.00 0.35 C ATOM 673 O MET A 46 0.022 4.598 -6.448 1.00 0.36 O ATOM 674 CB MET A 46 1.425 7.294 -5.520 1.00 0.52 C ATOM 675 CG MET A 46 1.498 8.278 -4.364 1.00 0.70 C ATOM 676 SD MET A 46 1.174 9.982 -4.870 1.00 0.96 S ATOM 677 CE MET A 46 1.473 10.845 -3.321 1.00 2.41 C ATOM 0 H MET A 46 3.547 6.192 -4.622 1.00 0.37 H new ATOM 0 HA MET A 46 0.763 5.697 -4.308 1.00 0.40 H new ATOM 0 HB2 MET A 46 2.229 7.509 -6.224 1.00 0.52 H new ATOM 0 HB3 MET A 46 0.486 7.439 -6.054 1.00 0.52 H new ATOM 0 HG2 MET A 46 0.777 7.988 -3.600 1.00 0.70 H new ATOM 0 HG3 MET A 46 2.486 8.222 -3.907 1.00 0.70 H new ATOM 0 HE1 MET A 46 1.855 11.844 -3.529 1.00 2.41 H new ATOM 0 HE2 MET A 46 0.541 10.922 -2.762 1.00 2.41 H new ATOM 0 HE3 MET A 46 2.205 10.292 -2.732 1.00 2.41 H new ATOM 687 N GLU A 47 2.218 4.284 -6.808 1.00 0.37 N ATOM 688 CA GLU A 47 1.995 3.275 -7.831 1.00 0.39 C ATOM 689 C GLU A 47 1.418 2.000 -7.188 1.00 0.37 C ATOM 690 O GLU A 47 0.599 1.292 -7.800 1.00 0.43 O ATOM 691 CB GLU A 47 3.281 2.976 -8.609 1.00 0.48 C ATOM 692 CG GLU A 47 3.837 4.191 -9.343 1.00 0.68 C ATOM 693 CD GLU A 47 2.865 4.775 -10.350 1.00 1.41 C ATOM 694 OE1 GLU A 47 2.785 4.277 -11.477 1.00 1.84 O ATOM 695 OE2 GLU A 47 2.147 5.743 -10.006 1.00 2.15 O ATOM 0 H GLU A 47 3.198 4.493 -6.619 1.00 0.37 H new ATOM 0 HA GLU A 47 1.271 3.660 -8.549 1.00 0.39 H new ATOM 0 HB2 GLU A 47 4.036 2.600 -7.919 1.00 0.48 H new ATOM 0 HB3 GLU A 47 3.085 2.183 -9.330 1.00 0.48 H new ATOM 0 HG2 GLU A 47 4.101 4.958 -8.615 1.00 0.68 H new ATOM 0 HG3 GLU A 47 4.756 3.909 -9.856 1.00 0.68 H new ATOM 702 N THR A 48 1.815 1.749 -5.932 1.00 0.36 N ATOM 703 CA THR A 48 1.282 0.640 -5.132 1.00 0.39 C ATOM 704 C THR A 48 -0.216 0.859 -4.894 1.00 0.35 C ATOM 705 O THR A 48 -1.026 -0.067 -5.054 1.00 0.40 O ATOM 706 CB THR A 48 2.010 0.577 -3.772 1.00 0.43 C ATOM 707 OG1 THR A 48 3.406 0.444 -3.999 1.00 0.51 O ATOM 708 CG2 THR A 48 1.515 -0.587 -2.922 1.00 0.51 C ATOM 0 H THR A 48 2.514 2.309 -5.444 1.00 0.36 H new ATOM 0 HA THR A 48 1.438 -0.296 -5.668 1.00 0.39 H new ATOM 0 HB THR A 48 1.800 1.498 -3.228 1.00 0.43 H new ATOM 0 HG1 THR A 48 3.556 -0.055 -4.829 1.00 0.51 H new ATOM 0 HG21 THR A 48 2.051 -0.598 -1.973 1.00 0.51 H new ATOM 0 HG22 THR A 48 0.447 -0.473 -2.735 1.00 0.51 H new ATOM 0 HG23 THR A 48 1.692 -1.524 -3.450 1.00 0.51 H new ATOM 716 N ALA A 49 -0.571 2.085 -4.529 1.00 0.31 N ATOM 717 CA ALA A 49 -1.955 2.452 -4.294 1.00 0.32 C ATOM 718 C ALA A 49 -2.777 2.199 -5.547 1.00 0.30 C ATOM 719 O ALA A 49 -3.763 1.473 -5.501 1.00 0.32 O ATOM 720 CB ALA A 49 -2.045 3.906 -3.860 1.00 0.38 C ATOM 0 H ALA A 49 0.092 2.847 -4.389 1.00 0.31 H new ATOM 0 HA ALA A 49 -2.360 1.837 -3.491 1.00 0.32 H new ATOM 0 HB1 ALA A 49 -3.088 4.170 -3.687 1.00 0.38 H new ATOM 0 HB2 ALA A 49 -1.477 4.047 -2.940 1.00 0.38 H new ATOM 0 HB3 ALA A 49 -1.634 4.545 -4.642 1.00 0.38 H new ATOM 726 N ALA A 50 -2.294 2.733 -6.673 1.00 0.29 N ATOM 727 CA ALA A 50 -2.951 2.562 -7.968 1.00 0.31 C ATOM 728 C ALA A 50 -3.090 1.068 -8.326 1.00 0.31 C ATOM 729 O ALA A 50 -4.120 0.632 -8.818 1.00 0.35 O ATOM 730 CB ALA A 50 -2.181 3.301 -9.054 1.00 0.39 C ATOM 0 H ALA A 50 -1.442 3.292 -6.711 1.00 0.29 H new ATOM 0 HA ALA A 50 -3.953 2.986 -7.899 1.00 0.31 H new ATOM 0 HB1 ALA A 50 -2.682 3.164 -10.012 1.00 0.39 H new ATOM 0 HB2 ALA A 50 -2.142 4.363 -8.813 1.00 0.39 H new ATOM 0 HB3 ALA A 50 -1.167 2.905 -9.115 1.00 0.39 H new ATOM 736 N ARG A 51 -2.043 0.300 -8.044 1.00 0.32 N ATOM 737 CA ARG A 51 -2.010 -1.136 -8.276 1.00 0.38 C ATOM 738 C ARG A 51 -3.137 -1.833 -7.513 1.00 0.37 C ATOM 739 O ARG A 51 -3.863 -2.663 -8.065 1.00 0.47 O ATOM 740 CB ARG A 51 -0.637 -1.702 -7.870 1.00 0.49 C ATOM 741 CG ARG A 51 -0.488 -3.217 -8.012 1.00 0.97 C ATOM 742 CD ARG A 51 -0.703 -3.697 -9.439 1.00 0.98 C ATOM 743 NE ARG A 51 -0.547 -5.146 -9.518 1.00 1.92 N ATOM 744 CZ ARG A 51 -1.326 -5.983 -10.186 1.00 2.31 C ATOM 745 NH1 ARG A 51 -2.409 -5.537 -10.834 1.00 2.05 N ATOM 746 NH2 ARG A 51 -1.009 -7.280 -10.221 1.00 3.40 N ATOM 0 H ARG A 51 -1.180 0.666 -7.641 1.00 0.32 H new ATOM 0 HA ARG A 51 -2.162 -1.324 -9.339 1.00 0.38 H new ATOM 0 HB2 ARG A 51 0.130 -1.220 -8.476 1.00 0.49 H new ATOM 0 HB3 ARG A 51 -0.442 -1.430 -6.833 1.00 0.49 H new ATOM 0 HG2 ARG A 51 0.507 -3.513 -7.680 1.00 0.97 H new ATOM 0 HG3 ARG A 51 -1.204 -3.711 -7.355 1.00 0.97 H new ATOM 0 HD2 ARG A 51 -1.699 -3.413 -9.779 1.00 0.98 H new ATOM 0 HD3 ARG A 51 0.011 -3.211 -10.104 1.00 0.98 H new ATOM 0 HE ARG A 51 0.238 -5.553 -9.010 1.00 1.92 H new ATOM 0 HH11 ARG A 51 -2.641 -4.544 -10.816 1.00 2.05 H new ATOM 0 HH12 ARG A 51 -3.002 -6.190 -11.346 1.00 2.05 H new ATOM 0 HH21 ARG A 51 -0.176 -7.615 -9.737 1.00 3.40 H new ATOM 0 HH22 ARG A 51 -1.600 -7.936 -10.732 1.00 3.40 H new ATOM 760 N LEU A 52 -3.294 -1.477 -6.268 1.00 0.32 N ATOM 761 CA LEU A 52 -4.321 -2.057 -5.428 1.00 0.34 C ATOM 762 C LEU A 52 -5.715 -1.618 -5.874 1.00 0.33 C ATOM 763 O LEU A 52 -6.633 -2.443 -5.952 1.00 0.40 O ATOM 764 CB LEU A 52 -4.065 -1.711 -3.961 1.00 0.35 C ATOM 765 CG LEU A 52 -2.796 -2.321 -3.367 1.00 0.38 C ATOM 766 CD1 LEU A 52 -2.565 -1.823 -1.956 1.00 0.43 C ATOM 767 CD2 LEU A 52 -2.888 -3.838 -3.379 1.00 0.39 C ATOM 0 H LEU A 52 -2.717 -0.777 -5.801 1.00 0.32 H new ATOM 0 HA LEU A 52 -4.279 -3.141 -5.532 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -4.009 -0.627 -3.863 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -4.920 -2.041 -3.371 1.00 0.35 H new ATOM 0 HG LEU A 52 -1.950 -2.012 -3.980 1.00 0.38 H new ATOM 0 HD11 LEU A 52 -1.656 -2.272 -1.556 1.00 0.43 H new ATOM 0 HD12 LEU A 52 -2.460 -0.738 -1.966 1.00 0.43 H new ATOM 0 HD13 LEU A 52 -3.413 -2.100 -1.329 1.00 0.43 H new ATOM 0 HD21 LEU A 52 -1.978 -4.261 -2.953 1.00 0.39 H new ATOM 0 HD22 LEU A 52 -3.747 -4.155 -2.787 1.00 0.39 H new ATOM 0 HD23 LEU A 52 -3.005 -4.187 -4.405 1.00 0.39 H new ATOM 779 N GLU A 53 -5.862 -0.338 -6.199 1.00 0.28 N ATOM 780 CA GLU A 53 -7.137 0.205 -6.664 1.00 0.29 C ATOM 781 C GLU A 53 -7.536 -0.467 -7.974 1.00 0.31 C ATOM 782 O GLU A 53 -8.681 -0.831 -8.147 1.00 0.35 O ATOM 783 CB GLU A 53 -7.050 1.712 -6.932 1.00 0.29 C ATOM 784 CG GLU A 53 -6.670 2.594 -5.759 1.00 0.35 C ATOM 785 CD GLU A 53 -6.613 4.045 -6.177 1.00 0.41 C ATOM 786 OE1 GLU A 53 -5.589 4.477 -6.745 1.00 0.53 O ATOM 787 OE2 GLU A 53 -7.548 4.793 -5.879 1.00 0.51 O ATOM 0 H GLU A 53 -5.109 0.348 -6.149 1.00 0.28 H new ATOM 0 HA GLU A 53 -7.869 0.017 -5.879 1.00 0.29 H new ATOM 0 HB2 GLU A 53 -6.323 1.874 -7.728 1.00 0.29 H new ATOM 0 HB3 GLU A 53 -8.016 2.046 -7.309 1.00 0.29 H new ATOM 0 HG2 GLU A 53 -7.395 2.470 -4.955 1.00 0.35 H new ATOM 0 HG3 GLU A 53 -5.702 2.286 -5.365 1.00 0.35 H new ATOM 794 N SER A 54 -6.576 -0.648 -8.867 1.00 0.35 N ATOM 795 CA SER A 54 -6.839 -1.219 -10.176 1.00 0.43 C ATOM 796 C SER A 54 -7.173 -2.701 -10.080 1.00 0.47 C ATOM 797 O SER A 54 -7.989 -3.208 -10.832 1.00 0.61 O ATOM 798 CB SER A 54 -5.627 -1.001 -11.089 1.00 0.49 C ATOM 799 OG SER A 54 -5.879 -1.434 -12.432 1.00 1.16 O ATOM 0 H SER A 54 -5.599 -0.405 -8.705 1.00 0.35 H new ATOM 0 HA SER A 54 -7.706 -0.714 -10.601 1.00 0.43 H new ATOM 0 HB2 SER A 54 -5.362 0.056 -11.093 1.00 0.49 H new ATOM 0 HB3 SER A 54 -4.770 -1.543 -10.689 1.00 0.49 H new ATOM 0 HG SER A 54 -5.083 -1.276 -12.981 1.00 1.16 H new ATOM 805 N ARG A 55 -6.516 -3.384 -9.175 1.00 0.40 N ATOM 806 CA ARG A 55 -6.743 -4.805 -8.990 1.00 0.46 C ATOM 807 C ARG A 55 -8.097 -5.095 -8.316 1.00 0.47 C ATOM 808 O ARG A 55 -8.796 -6.028 -8.698 1.00 0.57 O ATOM 809 CB ARG A 55 -5.573 -5.440 -8.219 1.00 0.50 C ATOM 810 CG ARG A 55 -5.761 -6.896 -7.834 1.00 0.61 C ATOM 811 CD ARG A 55 -4.503 -7.451 -7.173 1.00 0.75 C ATOM 812 NE ARG A 55 -4.757 -8.698 -6.436 1.00 1.28 N ATOM 813 CZ ARG A 55 -3.920 -9.252 -5.541 1.00 1.65 C ATOM 814 NH1 ARG A 55 -2.649 -8.853 -5.470 1.00 1.46 N ATOM 815 NH2 ARG A 55 -4.336 -10.241 -4.773 1.00 2.65 N ATOM 0 H ARG A 55 -5.817 -2.982 -8.551 1.00 0.40 H new ATOM 0 HA ARG A 55 -6.789 -5.265 -9.977 1.00 0.46 H new ATOM 0 HB2 ARG A 55 -4.672 -5.356 -8.826 1.00 0.50 H new ATOM 0 HB3 ARG A 55 -5.401 -4.861 -7.312 1.00 0.50 H new ATOM 0 HG2 ARG A 55 -6.606 -6.990 -7.152 1.00 0.61 H new ATOM 0 HG3 ARG A 55 -6.000 -7.483 -8.721 1.00 0.61 H new ATOM 0 HD2 ARG A 55 -3.745 -7.631 -7.936 1.00 0.75 H new ATOM 0 HD3 ARG A 55 -4.096 -6.705 -6.490 1.00 0.75 H new ATOM 0 HE ARG A 55 -5.637 -9.181 -6.618 1.00 1.28 H new ATOM 0 HH11 ARG A 55 -2.308 -8.124 -6.097 1.00 1.46 H new ATOM 0 HH12 ARG A 55 -2.019 -9.277 -4.789 1.00 1.46 H new ATOM 0 HH21 ARG A 55 -5.292 -10.585 -4.858 1.00 2.65 H new ATOM 0 HH22 ARG A 55 -3.701 -10.661 -4.094 1.00 2.65 H new ATOM 829 N TYR A 56 -8.469 -4.291 -7.330 1.00 0.42 N ATOM 830 CA TYR A 56 -9.705 -4.555 -6.593 1.00 0.47 C ATOM 831 C TYR A 56 -10.897 -3.698 -7.016 1.00 0.50 C ATOM 832 O TYR A 56 -12.045 -4.060 -6.731 1.00 0.67 O ATOM 833 CB TYR A 56 -9.489 -4.523 -5.078 1.00 0.52 C ATOM 834 CG TYR A 56 -8.682 -5.694 -4.582 1.00 0.53 C ATOM 835 CD1 TYR A 56 -9.301 -6.904 -4.325 1.00 0.62 C ATOM 836 CD2 TYR A 56 -7.313 -5.602 -4.391 1.00 0.59 C ATOM 837 CE1 TYR A 56 -8.579 -7.993 -3.889 1.00 0.70 C ATOM 838 CE2 TYR A 56 -6.582 -6.695 -3.949 1.00 0.65 C ATOM 839 CZ TYR A 56 -7.231 -7.883 -3.704 1.00 0.67 C ATOM 840 OH TYR A 56 -6.521 -8.975 -3.272 1.00 0.79 O ATOM 0 H TYR A 56 -7.950 -3.468 -7.024 1.00 0.42 H new ATOM 0 HA TYR A 56 -9.980 -5.572 -6.872 1.00 0.47 H new ATOM 0 HB2 TYR A 56 -8.983 -3.597 -4.807 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -10.457 -4.516 -4.577 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -10.367 -6.996 -4.468 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -6.809 -4.668 -4.589 1.00 0.59 H new ATOM 0 HE1 TYR A 56 -9.078 -8.931 -3.694 1.00 0.70 H new ATOM 0 HE2 TYR A 56 -5.516 -6.614 -3.799 1.00 0.65 H new ATOM 0 HH TYR A 56 -6.955 -9.794 -3.589 1.00 0.79 H new ATOM 850 N GLY A 57 -10.647 -2.609 -7.697 1.00 0.41 N ATOM 851 CA GLY A 57 -11.726 -1.736 -8.128 1.00 0.45 C ATOM 852 C GLY A 57 -12.102 -0.713 -7.071 1.00 0.46 C ATOM 853 O GLY A 57 -13.288 -0.467 -6.819 1.00 0.61 O ATOM 0 H GLY A 57 -9.713 -2.301 -7.967 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -11.429 -1.219 -9.040 1.00 0.45 H new ATOM 0 HA3 GLY A 57 -12.601 -2.338 -8.374 1.00 0.45 H new ATOM 857 N VAL A 58 -11.105 -0.109 -6.454 1.00 0.38 N ATOM 858 CA VAL A 58 -11.371 0.853 -5.386 1.00 0.42 C ATOM 859 C VAL A 58 -10.869 2.237 -5.778 1.00 0.45 C ATOM 860 O VAL A 58 -10.365 2.401 -6.888 1.00 0.51 O ATOM 861 CB VAL A 58 -10.797 0.399 -3.983 1.00 0.42 C ATOM 862 CG1 VAL A 58 -11.062 -1.055 -3.749 1.00 0.59 C ATOM 863 CG2 VAL A 58 -9.309 0.686 -3.792 1.00 0.57 C ATOM 0 H VAL A 58 -10.118 -0.259 -6.664 1.00 0.38 H new ATOM 0 HA VAL A 58 -12.453 0.898 -5.261 1.00 0.42 H new ATOM 0 HB VAL A 58 -11.326 1.004 -3.246 1.00 0.42 H new ATOM 0 HG11 VAL A 58 -10.659 -1.347 -2.779 1.00 0.59 H new ATOM 0 HG12 VAL A 58 -12.137 -1.236 -3.765 1.00 0.59 H new ATOM 0 HG13 VAL A 58 -10.583 -1.643 -4.532 1.00 0.59 H new ATOM 0 HG21 VAL A 58 -8.996 0.344 -2.805 1.00 0.57 H new ATOM 0 HG22 VAL A 58 -8.736 0.161 -4.556 1.00 0.57 H new ATOM 0 HG23 VAL A 58 -9.131 1.758 -3.878 1.00 0.57 H new ATOM 873 N SER A 59 -10.995 3.206 -4.884 1.00 0.51 N ATOM 874 CA SER A 59 -10.548 4.544 -5.141 1.00 0.61 C ATOM 875 C SER A 59 -10.120 5.217 -3.834 1.00 0.56 C ATOM 876 O SER A 59 -10.910 5.311 -2.891 1.00 0.63 O ATOM 877 CB SER A 59 -11.669 5.334 -5.815 1.00 0.84 C ATOM 878 OG SER A 59 -12.880 5.254 -5.053 1.00 1.59 O ATOM 0 H SER A 59 -11.412 3.075 -3.962 1.00 0.51 H new ATOM 0 HA SER A 59 -9.686 4.518 -5.807 1.00 0.61 H new ATOM 0 HB2 SER A 59 -11.371 6.377 -5.923 1.00 0.84 H new ATOM 0 HB3 SER A 59 -11.840 4.946 -6.819 1.00 0.84 H new ATOM 0 HG SER A 59 -12.666 5.259 -4.097 1.00 1.59 H new ATOM 884 N ILE A 60 -8.883 5.627 -3.769 1.00 0.50 N ATOM 885 CA ILE A 60 -8.367 6.336 -2.626 1.00 0.48 C ATOM 886 C ILE A 60 -8.388 7.849 -2.920 1.00 0.53 C ATOM 887 O ILE A 60 -7.763 8.313 -3.879 1.00 0.63 O ATOM 888 CB ILE A 60 -6.925 5.866 -2.248 1.00 0.48 C ATOM 889 CG1 ILE A 60 -6.936 4.356 -1.897 1.00 0.64 C ATOM 890 CG2 ILE A 60 -6.378 6.695 -1.075 1.00 0.53 C ATOM 891 CD1 ILE A 60 -5.571 3.783 -1.547 1.00 0.75 C ATOM 0 H ILE A 60 -8.199 5.479 -4.511 1.00 0.50 H new ATOM 0 HA ILE A 60 -9.003 6.118 -1.768 1.00 0.48 H new ATOM 0 HB ILE A 60 -6.268 6.019 -3.104 1.00 0.48 H new ATOM 0 HG12 ILE A 60 -7.610 4.196 -1.056 1.00 0.64 H new ATOM 0 HG13 ILE A 60 -7.343 3.802 -2.742 1.00 0.64 H new ATOM 0 HG21 ILE A 60 -5.373 6.354 -0.826 1.00 0.53 H new ATOM 0 HG22 ILE A 60 -6.344 7.747 -1.358 1.00 0.53 H new ATOM 0 HG23 ILE A 60 -7.028 6.573 -0.209 1.00 0.53 H new ATOM 0 HD11 ILE A 60 -5.670 2.723 -1.315 1.00 0.75 H new ATOM 0 HD12 ILE A 60 -4.896 3.908 -2.394 1.00 0.75 H new ATOM 0 HD13 ILE A 60 -5.167 4.308 -0.681 1.00 0.75 H new ATOM 903 N PRO A 61 -9.125 8.631 -2.120 1.00 0.65 N ATOM 904 CA PRO A 61 -9.266 10.077 -2.322 1.00 0.77 C ATOM 905 C PRO A 61 -7.987 10.862 -1.998 1.00 0.65 C ATOM 906 O PRO A 61 -7.301 10.582 -0.995 1.00 0.57 O ATOM 907 CB PRO A 61 -10.402 10.483 -1.363 1.00 0.97 C ATOM 908 CG PRO A 61 -10.979 9.185 -0.865 1.00 1.08 C ATOM 909 CD PRO A 61 -9.874 8.180 -0.960 1.00 0.83 C ATOM 0 HA PRO A 61 -9.473 10.304 -3.368 1.00 0.77 H new ATOM 0 HB2 PRO A 61 -10.024 11.088 -0.539 1.00 0.97 H new ATOM 0 HB3 PRO A 61 -11.157 11.079 -1.876 1.00 0.97 H new ATOM 0 HG2 PRO A 61 -11.331 9.283 0.162 1.00 1.08 H new ATOM 0 HG3 PRO A 61 -11.835 8.882 -1.467 1.00 1.08 H new ATOM 0 HD2 PRO A 61 -9.259 8.170 -0.060 1.00 0.83 H new ATOM 0 HD3 PRO A 61 -10.258 7.169 -1.095 1.00 0.83 H new ATOM 917 N ASP A 62 -7.734 11.879 -2.828 1.00 0.74 N ATOM 918 CA ASP A 62 -6.552 12.797 -2.752 1.00 0.73 C ATOM 919 C ASP A 62 -6.179 13.235 -1.325 1.00 0.62 C ATOM 920 O ASP A 62 -5.035 13.072 -0.900 1.00 0.64 O ATOM 921 CB ASP A 62 -6.821 14.042 -3.617 1.00 0.93 C ATOM 922 CG ASP A 62 -5.740 15.105 -3.529 1.00 1.44 C ATOM 923 OD1 ASP A 62 -4.738 15.026 -4.280 1.00 2.07 O ATOM 924 OD2 ASP A 62 -5.879 16.041 -2.720 1.00 1.92 O ATOM 0 H ASP A 62 -8.356 12.108 -3.603 1.00 0.74 H new ATOM 0 HA ASP A 62 -5.700 12.229 -3.124 1.00 0.73 H new ATOM 0 HB2 ASP A 62 -6.927 13.732 -4.657 1.00 0.93 H new ATOM 0 HB3 ASP A 62 -7.772 14.481 -3.316 1.00 0.93 H new ATOM 929 N ASP A 63 -7.149 13.766 -0.596 1.00 0.63 N ATOM 930 CA ASP A 63 -6.931 14.289 0.772 1.00 0.61 C ATOM 931 C ASP A 63 -6.445 13.214 1.727 1.00 0.59 C ATOM 932 O ASP A 63 -5.635 13.462 2.610 1.00 0.64 O ATOM 933 CB ASP A 63 -8.223 14.885 1.344 1.00 0.77 C ATOM 934 CG ASP A 63 -8.692 16.126 0.640 1.00 1.36 C ATOM 935 OD1 ASP A 63 -9.269 16.008 -0.473 1.00 2.00 O ATOM 936 OD2 ASP A 63 -8.449 17.246 1.158 1.00 2.10 O ATOM 0 H ASP A 63 -8.112 13.853 -0.922 1.00 0.63 H new ATOM 0 HA ASP A 63 -6.165 15.059 0.682 1.00 0.61 H new ATOM 0 HB2 ASP A 63 -9.010 14.133 1.294 1.00 0.77 H new ATOM 0 HB3 ASP A 63 -8.068 15.115 2.398 1.00 0.77 H new ATOM 941 N VAL A 64 -6.883 12.004 1.508 1.00 0.62 N ATOM 942 CA VAL A 64 -6.605 10.918 2.430 1.00 0.69 C ATOM 943 C VAL A 64 -5.154 10.417 2.303 1.00 0.67 C ATOM 944 O VAL A 64 -4.635 9.729 3.189 1.00 0.78 O ATOM 945 CB VAL A 64 -7.648 9.759 2.296 1.00 0.82 C ATOM 946 CG1 VAL A 64 -7.483 8.728 3.400 1.00 0.98 C ATOM 947 CG2 VAL A 64 -9.055 10.315 2.310 1.00 0.90 C ATOM 0 H VAL A 64 -7.438 11.737 0.695 1.00 0.62 H new ATOM 0 HA VAL A 64 -6.711 11.317 3.439 1.00 0.69 H new ATOM 0 HB VAL A 64 -7.468 9.261 1.343 1.00 0.82 H new ATOM 0 HG11 VAL A 64 -8.224 7.939 3.274 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -6.483 8.298 3.350 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -7.624 9.207 4.369 1.00 0.98 H new ATOM 0 HG21 VAL A 64 -9.770 9.498 2.216 1.00 0.90 H new ATOM 0 HG22 VAL A 64 -9.228 10.843 3.248 1.00 0.90 H new ATOM 0 HG23 VAL A 64 -9.182 11.006 1.476 1.00 0.90 H new ATOM 957 N ALA A 65 -4.493 10.819 1.225 1.00 0.61 N ATOM 958 CA ALA A 65 -3.106 10.434 0.963 1.00 0.67 C ATOM 959 C ALA A 65 -2.182 10.912 2.080 1.00 0.64 C ATOM 960 O ALA A 65 -1.299 10.183 2.518 1.00 0.74 O ATOM 961 CB ALA A 65 -2.637 10.997 -0.374 1.00 0.77 C ATOM 0 H ALA A 65 -4.899 11.420 0.507 1.00 0.61 H new ATOM 0 HA ALA A 65 -3.066 9.345 0.924 1.00 0.67 H new ATOM 0 HB1 ALA A 65 -1.603 10.700 -0.551 1.00 0.77 H new ATOM 0 HB2 ALA A 65 -3.268 10.609 -1.174 1.00 0.77 H new ATOM 0 HB3 ALA A 65 -2.704 12.085 -0.354 1.00 0.77 H new ATOM 967 N GLY A 66 -2.439 12.103 2.585 1.00 0.58 N ATOM 968 CA GLY A 66 -1.588 12.676 3.600 1.00 0.66 C ATOM 969 C GLY A 66 -1.973 12.269 5.011 1.00 0.68 C ATOM 970 O GLY A 66 -1.810 13.048 5.950 1.00 0.86 O ATOM 0 H GLY A 66 -3.228 12.688 2.308 1.00 0.58 H new ATOM 0 HA2 GLY A 66 -0.557 12.375 3.412 1.00 0.66 H new ATOM 0 HA3 GLY A 66 -1.622 13.763 3.521 1.00 0.66 H new ATOM 974 N ARG A 67 -2.527 11.080 5.158 1.00 0.64 N ATOM 975 CA ARG A 67 -2.896 10.560 6.476 1.00 0.79 C ATOM 976 C ARG A 67 -2.146 9.282 6.812 1.00 0.77 C ATOM 977 O ARG A 67 -2.389 8.670 7.847 1.00 0.95 O ATOM 978 CB ARG A 67 -4.417 10.294 6.598 1.00 0.94 C ATOM 979 CG ARG A 67 -5.309 11.512 6.892 1.00 1.12 C ATOM 980 CD ARG A 67 -5.322 12.552 5.781 1.00 1.40 C ATOM 981 NE ARG A 67 -6.319 13.622 6.029 1.00 1.89 N ATOM 982 CZ ARG A 67 -6.286 14.870 5.486 1.00 2.51 C ATOM 983 NH1 ARG A 67 -5.242 15.257 4.764 1.00 2.93 N ATOM 984 NH2 ARG A 67 -7.306 15.728 5.673 1.00 3.22 N ATOM 0 H ARG A 67 -2.735 10.449 4.384 1.00 0.64 H new ATOM 0 HA ARG A 67 -2.616 11.338 7.186 1.00 0.79 H new ATOM 0 HB2 ARG A 67 -4.759 9.838 5.669 1.00 0.94 H new ATOM 0 HB3 ARG A 67 -4.572 9.560 7.389 1.00 0.94 H new ATOM 0 HG2 ARG A 67 -6.329 11.169 7.067 1.00 1.12 H new ATOM 0 HG3 ARG A 67 -4.969 11.984 7.814 1.00 1.12 H new ATOM 0 HD2 ARG A 67 -4.331 12.995 5.689 1.00 1.40 H new ATOM 0 HD3 ARG A 67 -5.543 12.065 4.831 1.00 1.40 H new ATOM 0 HE ARG A 67 -7.092 13.405 6.658 1.00 1.89 H new ATOM 0 HH11 ARG A 67 -4.461 14.619 4.614 1.00 2.93 H new ATOM 0 HH12 ARG A 67 -5.221 16.193 4.359 1.00 2.93 H new ATOM 0 HH21 ARG A 67 -8.115 15.446 6.227 1.00 3.22 H new ATOM 0 HH22 ARG A 67 -7.270 16.660 5.261 1.00 3.22 H new ATOM 998 N VAL A 68 -1.234 8.872 5.958 1.00 0.62 N ATOM 999 CA VAL A 68 -0.515 7.623 6.184 1.00 0.66 C ATOM 1000 C VAL A 68 0.989 7.819 6.113 1.00 0.67 C ATOM 1001 O VAL A 68 1.482 8.678 5.363 1.00 1.00 O ATOM 1002 CB VAL A 68 -0.924 6.503 5.148 1.00 0.68 C ATOM 1003 CG1 VAL A 68 -2.401 6.174 5.226 1.00 0.77 C ATOM 1004 CG2 VAL A 68 -0.548 6.893 3.716 1.00 0.64 C ATOM 0 H VAL A 68 -0.970 9.373 5.109 1.00 0.62 H new ATOM 0 HA VAL A 68 -0.794 7.300 7.187 1.00 0.66 H new ATOM 0 HB VAL A 68 -0.362 5.610 5.421 1.00 0.68 H new ATOM 0 HG11 VAL A 68 -2.640 5.400 4.497 1.00 0.77 H new ATOM 0 HG12 VAL A 68 -2.642 5.817 6.227 1.00 0.77 H new ATOM 0 HG13 VAL A 68 -2.985 7.069 5.010 1.00 0.77 H new ATOM 0 HG21 VAL A 68 -0.845 6.098 3.032 1.00 0.64 H new ATOM 0 HG22 VAL A 68 -1.060 7.816 3.444 1.00 0.64 H new ATOM 0 HG23 VAL A 68 0.530 7.044 3.651 1.00 0.64 H new ATOM 1014 N ASP A 69 1.711 7.080 6.936 1.00 0.54 N ATOM 1015 CA ASP A 69 3.166 6.996 6.807 1.00 0.64 C ATOM 1016 C ASP A 69 3.677 5.602 7.121 1.00 0.50 C ATOM 1017 O ASP A 69 4.889 5.320 7.005 1.00 0.54 O ATOM 1018 CB ASP A 69 3.989 8.107 7.523 1.00 0.99 C ATOM 1019 CG ASP A 69 3.912 8.139 9.040 1.00 1.11 C ATOM 1020 OD1 ASP A 69 4.519 7.245 9.687 1.00 1.84 O ATOM 1021 OD2 ASP A 69 3.178 8.972 9.589 1.00 1.37 O ATOM 0 H ASP A 69 1.321 6.529 7.700 1.00 0.54 H new ATOM 0 HA ASP A 69 3.346 7.202 5.752 1.00 0.64 H new ATOM 0 HB2 ASP A 69 5.035 7.994 7.237 1.00 0.99 H new ATOM 0 HB3 ASP A 69 3.658 9.074 7.144 1.00 0.99 H new ATOM 1026 N THR A 70 2.750 4.701 7.433 1.00 0.43 N ATOM 1027 CA THR A 70 3.070 3.307 7.624 1.00 0.37 C ATOM 1028 C THR A 70 2.121 2.449 6.749 1.00 0.33 C ATOM 1029 O THR A 70 0.923 2.795 6.585 1.00 0.34 O ATOM 1030 CB THR A 70 2.934 2.887 9.118 1.00 0.42 C ATOM 1031 OG1 THR A 70 1.615 3.143 9.596 1.00 0.51 O ATOM 1032 CG2 THR A 70 3.920 3.628 9.987 1.00 0.44 C ATOM 0 H THR A 70 1.763 4.924 7.558 1.00 0.43 H new ATOM 0 HA THR A 70 4.107 3.146 7.329 1.00 0.37 H new ATOM 0 HB THR A 70 3.143 1.819 9.172 1.00 0.42 H new ATOM 0 HG1 THR A 70 1.259 3.946 9.160 1.00 0.51 H new ATOM 0 HG21 THR A 70 3.800 3.313 11.024 1.00 0.44 H new ATOM 0 HG22 THR A 70 4.935 3.407 9.656 1.00 0.44 H new ATOM 0 HG23 THR A 70 3.739 4.700 9.910 1.00 0.44 H new ATOM 1040 N PRO A 71 2.617 1.338 6.144 1.00 0.32 N ATOM 1041 CA PRO A 71 1.800 0.410 5.320 1.00 0.31 C ATOM 1042 C PRO A 71 0.619 -0.176 6.119 1.00 0.29 C ATOM 1043 O PRO A 71 -0.369 -0.642 5.552 1.00 0.33 O ATOM 1044 CB PRO A 71 2.793 -0.698 4.948 1.00 0.34 C ATOM 1045 CG PRO A 71 4.116 -0.043 5.026 1.00 0.38 C ATOM 1046 CD PRO A 71 4.031 0.920 6.169 1.00 0.36 C ATOM 0 HA PRO A 71 1.353 0.906 4.459 1.00 0.31 H new ATOM 0 HB2 PRO A 71 2.725 -1.541 5.636 1.00 0.34 H new ATOM 0 HB3 PRO A 71 2.600 -1.086 3.948 1.00 0.34 H new ATOM 0 HG2 PRO A 71 4.906 -0.776 5.191 1.00 0.38 H new ATOM 0 HG3 PRO A 71 4.351 0.475 4.096 1.00 0.38 H new ATOM 0 HD2 PRO A 71 4.296 0.448 7.115 1.00 0.36 H new ATOM 0 HD3 PRO A 71 4.705 1.766 6.035 1.00 0.36 H new ATOM 1054 N ARG A 72 0.755 -0.131 7.430 1.00 0.30 N ATOM 1055 CA ARG A 72 -0.275 -0.534 8.381 1.00 0.34 C ATOM 1056 C ARG A 72 -1.581 0.193 8.069 1.00 0.36 C ATOM 1057 O ARG A 72 -2.644 -0.416 7.907 1.00 0.43 O ATOM 1058 CB ARG A 72 0.212 -0.112 9.765 1.00 0.41 C ATOM 1059 CG ARG A 72 -0.715 -0.349 10.930 1.00 0.54 C ATOM 1060 CD ARG A 72 -0.137 0.304 12.177 1.00 0.69 C ATOM 1061 NE ARG A 72 -0.046 1.780 12.043 1.00 0.75 N ATOM 1062 CZ ARG A 72 0.366 2.617 13.010 1.00 0.98 C ATOM 1063 NH1 ARG A 72 1.091 2.149 14.026 1.00 1.38 N ATOM 1064 NH2 ARG A 72 0.179 3.952 12.892 1.00 1.16 N ATOM 0 H ARG A 72 1.609 0.196 7.881 1.00 0.30 H new ATOM 0 HA ARG A 72 -0.452 -1.608 8.329 1.00 0.34 H new ATOM 0 HB2 ARG A 72 1.147 -0.635 9.967 1.00 0.41 H new ATOM 0 HB3 ARG A 72 0.444 0.953 9.730 1.00 0.41 H new ATOM 0 HG2 ARG A 72 -1.701 0.063 10.714 1.00 0.54 H new ATOM 0 HG3 ARG A 72 -0.845 -1.419 11.093 1.00 0.54 H new ATOM 0 HD2 ARG A 72 -0.759 0.056 13.037 1.00 0.69 H new ATOM 0 HD3 ARG A 72 0.855 -0.104 12.373 1.00 0.69 H new ATOM 0 HE ARG A 72 -0.317 2.190 11.149 1.00 0.75 H new ATOM 0 HH11 ARG A 72 1.331 1.159 14.067 1.00 1.38 H new ATOM 0 HH12 ARG A 72 1.406 2.781 14.762 1.00 1.38 H new ATOM 0 HH21 ARG A 72 -0.279 4.332 12.063 1.00 1.16 H new ATOM 0 HH22 ARG A 72 0.496 4.579 13.632 1.00 1.16 H new ATOM 1078 N GLU A 73 -1.452 1.483 7.910 1.00 0.37 N ATOM 1079 CA GLU A 73 -2.562 2.391 7.728 1.00 0.42 C ATOM 1080 C GLU A 73 -3.073 2.307 6.306 1.00 0.40 C ATOM 1081 O GLU A 73 -4.256 2.486 6.051 1.00 0.44 O ATOM 1082 CB GLU A 73 -2.074 3.786 8.055 1.00 0.50 C ATOM 1083 CG GLU A 73 -1.425 3.825 9.410 1.00 0.63 C ATOM 1084 CD GLU A 73 -0.673 5.084 9.698 1.00 0.74 C ATOM 1085 OE1 GLU A 73 0.253 5.433 8.914 1.00 0.69 O ATOM 1086 OE2 GLU A 73 -0.966 5.708 10.745 1.00 1.33 O ATOM 0 H GLU A 73 -0.545 1.949 7.903 1.00 0.37 H new ATOM 0 HA GLU A 73 -3.391 2.129 8.386 1.00 0.42 H new ATOM 0 HB2 GLU A 73 -1.362 4.113 7.297 1.00 0.50 H new ATOM 0 HB3 GLU A 73 -2.911 4.484 8.028 1.00 0.50 H new ATOM 0 HG2 GLU A 73 -2.194 3.693 10.172 1.00 0.63 H new ATOM 0 HG3 GLU A 73 -0.742 2.980 9.497 1.00 0.63 H new ATOM 1093 N LEU A 74 -2.171 1.980 5.395 1.00 0.40 N ATOM 1094 CA LEU A 74 -2.501 1.837 3.985 1.00 0.43 C ATOM 1095 C LEU A 74 -3.424 0.599 3.845 1.00 0.41 C ATOM 1096 O LEU A 74 -4.466 0.652 3.194 1.00 0.42 O ATOM 1097 CB LEU A 74 -1.181 1.639 3.178 1.00 0.44 C ATOM 1098 CG LEU A 74 -1.138 2.077 1.687 1.00 0.50 C ATOM 1099 CD1 LEU A 74 0.222 1.775 1.082 1.00 1.04 C ATOM 1100 CD2 LEU A 74 -2.221 1.417 0.863 1.00 1.10 C ATOM 0 H LEU A 74 -1.189 1.806 5.611 1.00 0.40 H new ATOM 0 HA LEU A 74 -3.011 2.720 3.599 1.00 0.43 H new ATOM 0 HB2 LEU A 74 -0.391 2.177 3.702 1.00 0.44 H new ATOM 0 HB3 LEU A 74 -0.926 0.580 3.218 1.00 0.44 H new ATOM 0 HG LEU A 74 -1.316 3.152 1.668 1.00 0.50 H new ATOM 0 HD11 LEU A 74 0.234 2.088 0.038 1.00 1.04 H new ATOM 0 HD12 LEU A 74 0.993 2.315 1.632 1.00 1.04 H new ATOM 0 HD13 LEU A 74 0.417 0.704 1.142 1.00 1.04 H new ATOM 0 HD21 LEU A 74 -2.149 1.755 -0.171 1.00 1.10 H new ATOM 0 HD22 LEU A 74 -2.098 0.335 0.900 1.00 1.10 H new ATOM 0 HD23 LEU A 74 -3.198 1.685 1.265 1.00 1.10 H new ATOM 1112 N LEU A 75 -3.028 -0.495 4.504 1.00 0.41 N ATOM 1113 CA LEU A 75 -3.783 -1.746 4.488 1.00 0.41 C ATOM 1114 C LEU A 75 -5.144 -1.543 5.137 1.00 0.39 C ATOM 1115 O LEU A 75 -6.180 -1.852 4.537 1.00 0.37 O ATOM 1116 CB LEU A 75 -3.015 -2.854 5.237 1.00 0.46 C ATOM 1117 CG LEU A 75 -3.638 -4.256 5.216 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -3.579 -4.849 3.824 1.00 0.51 C ATOM 1119 CD2 LEU A 75 -2.939 -5.164 6.220 1.00 0.54 C ATOM 0 H LEU A 75 -2.175 -0.535 5.062 1.00 0.41 H new ATOM 0 HA LEU A 75 -3.918 -2.051 3.450 1.00 0.41 H new ATOM 0 HB2 LEU A 75 -2.013 -2.920 4.813 1.00 0.46 H new ATOM 0 HB3 LEU A 75 -2.902 -2.547 6.277 1.00 0.46 H new ATOM 0 HG LEU A 75 -4.686 -4.170 5.502 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -4.026 -5.843 3.833 1.00 0.51 H new ATOM 0 HD12 LEU A 75 -4.128 -4.210 3.133 1.00 0.51 H new ATOM 0 HD13 LEU A 75 -2.540 -4.921 3.503 1.00 0.51 H new ATOM 0 HD21 LEU A 75 -3.393 -6.155 6.192 1.00 0.54 H new ATOM 0 HD22 LEU A 75 -1.882 -5.242 5.966 1.00 0.54 H new ATOM 0 HD23 LEU A 75 -3.041 -4.746 7.221 1.00 0.54 H new ATOM 1131 N ASP A 76 -5.118 -0.979 6.349 1.00 0.44 N ATOM 1132 CA ASP A 76 -6.321 -0.715 7.183 1.00 0.48 C ATOM 1133 C ASP A 76 -7.384 0.049 6.402 1.00 0.40 C ATOM 1134 O ASP A 76 -8.535 -0.391 6.284 1.00 0.44 O ATOM 1135 CB ASP A 76 -5.904 0.107 8.415 1.00 0.66 C ATOM 1136 CG ASP A 76 -7.044 0.452 9.374 1.00 1.06 C ATOM 1137 OD1 ASP A 76 -7.754 1.451 9.151 1.00 1.89 O ATOM 1138 OD2 ASP A 76 -7.191 -0.243 10.402 1.00 1.08 O ATOM 0 H ASP A 76 -4.250 -0.684 6.796 1.00 0.44 H new ATOM 0 HA ASP A 76 -6.747 -1.671 7.487 1.00 0.48 H new ATOM 0 HB2 ASP A 76 -5.143 -0.448 8.963 1.00 0.66 H new ATOM 0 HB3 ASP A 76 -5.441 1.034 8.076 1.00 0.66 H new ATOM 1143 N LEU A 77 -6.955 1.145 5.814 1.00 0.37 N ATOM 1144 CA LEU A 77 -7.807 2.051 5.063 1.00 0.38 C ATOM 1145 C LEU A 77 -8.464 1.355 3.860 1.00 0.33 C ATOM 1146 O LEU A 77 -9.670 1.514 3.612 1.00 0.34 O ATOM 1147 CB LEU A 77 -6.967 3.232 4.597 1.00 0.46 C ATOM 1148 CG LEU A 77 -7.682 4.327 3.831 1.00 0.57 C ATOM 1149 CD1 LEU A 77 -8.744 4.975 4.691 1.00 1.37 C ATOM 1150 CD2 LEU A 77 -6.679 5.348 3.348 1.00 1.24 C ATOM 0 H LEU A 77 -5.979 1.441 5.844 1.00 0.37 H new ATOM 0 HA LEU A 77 -8.614 2.392 5.712 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -6.500 3.682 5.473 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -6.163 2.849 3.968 1.00 0.46 H new ATOM 0 HG LEU A 77 -8.179 3.889 2.966 1.00 0.57 H new ATOM 0 HD11 LEU A 77 -9.245 5.758 4.122 1.00 1.37 H new ATOM 0 HD12 LEU A 77 -9.473 4.225 4.996 1.00 1.37 H new ATOM 0 HD13 LEU A 77 -8.280 5.410 5.576 1.00 1.37 H new ATOM 0 HD21 LEU A 77 -7.196 6.134 2.798 1.00 1.24 H new ATOM 0 HD22 LEU A 77 -6.163 5.784 4.203 1.00 1.24 H new ATOM 0 HD23 LEU A 77 -5.954 4.864 2.694 1.00 1.24 H new ATOM 1162 N ILE A 78 -7.691 0.554 3.138 1.00 0.31 N ATOM 1163 CA ILE A 78 -8.217 -0.115 1.971 1.00 0.32 C ATOM 1164 C ILE A 78 -9.166 -1.221 2.391 1.00 0.29 C ATOM 1165 O ILE A 78 -10.262 -1.350 1.842 1.00 0.33 O ATOM 1166 CB ILE A 78 -7.109 -0.662 1.031 1.00 0.39 C ATOM 1167 CG1 ILE A 78 -6.316 0.515 0.447 1.00 0.53 C ATOM 1168 CG2 ILE A 78 -7.716 -1.518 -0.096 1.00 0.44 C ATOM 1169 CD1 ILE A 78 -5.280 0.124 -0.587 1.00 0.63 C ATOM 0 H ILE A 78 -6.711 0.358 3.342 1.00 0.31 H new ATOM 0 HA ILE A 78 -8.762 0.631 1.393 1.00 0.32 H new ATOM 0 HB ILE A 78 -6.439 -1.301 1.606 1.00 0.39 H new ATOM 0 HG12 ILE A 78 -7.015 1.218 -0.006 1.00 0.53 H new ATOM 0 HG13 ILE A 78 -5.817 1.040 1.262 1.00 0.53 H new ATOM 0 HG21 ILE A 78 -6.919 -1.889 -0.740 1.00 0.44 H new ATOM 0 HG22 ILE A 78 -8.255 -2.361 0.337 1.00 0.44 H new ATOM 0 HG23 ILE A 78 -8.405 -0.911 -0.684 1.00 0.44 H new ATOM 0 HD11 ILE A 78 -4.768 1.017 -0.945 1.00 0.63 H new ATOM 0 HD12 ILE A 78 -4.555 -0.554 -0.137 1.00 0.63 H new ATOM 0 HD13 ILE A 78 -5.771 -0.373 -1.424 1.00 0.63 H new ATOM 1181 N ASN A 79 -8.760 -1.987 3.406 1.00 0.30 N ATOM 1182 CA ASN A 79 -9.587 -3.077 3.922 1.00 0.33 C ATOM 1183 C ASN A 79 -10.940 -2.552 4.394 1.00 0.37 C ATOM 1184 O ASN A 79 -11.980 -3.160 4.115 1.00 0.46 O ATOM 1185 CB ASN A 79 -8.916 -3.860 5.072 1.00 0.42 C ATOM 1186 CG ASN A 79 -7.736 -4.745 4.676 1.00 0.53 C ATOM 1187 OD1 ASN A 79 -6.860 -5.028 5.491 1.00 1.21 O ATOM 1188 ND2 ASN A 79 -7.693 -5.183 3.435 1.00 0.55 N ATOM 0 H ASN A 79 -7.867 -1.872 3.885 1.00 0.30 H new ATOM 0 HA ASN A 79 -9.722 -3.768 3.090 1.00 0.33 H new ATOM 0 HB2 ASN A 79 -8.574 -3.146 5.821 1.00 0.42 H new ATOM 0 HB3 ASN A 79 -9.671 -4.486 5.549 1.00 0.42 H new ATOM 0 HD21 ASN A 79 -6.919 -5.773 3.129 1.00 0.55 H new ATOM 0 HD22 ASN A 79 -8.434 -4.933 2.780 1.00 0.55 H new ATOM 1195 N GLY A 80 -10.922 -1.409 5.067 1.00 0.37 N ATOM 1196 CA GLY A 80 -12.140 -0.799 5.543 1.00 0.46 C ATOM 1197 C GLY A 80 -13.081 -0.389 4.405 1.00 0.47 C ATOM 1198 O GLY A 80 -14.296 -0.594 4.485 1.00 0.57 O ATOM 0 H GLY A 80 -10.073 -0.891 5.292 1.00 0.37 H new ATOM 0 HA2 GLY A 80 -12.657 -1.496 6.203 1.00 0.46 H new ATOM 0 HA3 GLY A 80 -11.893 0.080 6.139 1.00 0.46 H new ATOM 1202 N ALA A 81 -12.522 0.149 3.335 1.00 0.43 N ATOM 1203 CA ALA A 81 -13.324 0.597 2.215 1.00 0.49 C ATOM 1204 C ALA A 81 -13.875 -0.595 1.427 1.00 0.54 C ATOM 1205 O ALA A 81 -14.964 -0.522 0.852 1.00 0.68 O ATOM 1206 CB ALA A 81 -12.519 1.514 1.330 1.00 0.49 C ATOM 0 H ALA A 81 -11.518 0.285 3.220 1.00 0.43 H new ATOM 0 HA ALA A 81 -14.176 1.158 2.599 1.00 0.49 H new ATOM 0 HB1 ALA A 81 -13.134 1.843 0.492 1.00 0.49 H new ATOM 0 HB2 ALA A 81 -12.194 2.381 1.905 1.00 0.49 H new ATOM 0 HB3 ALA A 81 -11.646 0.981 0.952 1.00 0.49 H new ATOM 1212 N LEU A 82 -13.125 -1.690 1.414 1.00 0.48 N ATOM 1213 CA LEU A 82 -13.566 -2.939 0.782 1.00 0.57 C ATOM 1214 C LEU A 82 -14.857 -3.440 1.421 1.00 0.70 C ATOM 1215 O LEU A 82 -15.740 -3.948 0.738 1.00 0.87 O ATOM 1216 CB LEU A 82 -12.502 -4.027 0.928 1.00 0.54 C ATOM 1217 CG LEU A 82 -11.174 -3.808 0.224 1.00 0.55 C ATOM 1218 CD1 LEU A 82 -10.220 -4.921 0.582 1.00 0.61 C ATOM 1219 CD2 LEU A 82 -11.367 -3.755 -1.280 1.00 0.63 C ATOM 0 H LEU A 82 -12.198 -1.743 1.837 1.00 0.48 H new ATOM 0 HA LEU A 82 -13.734 -2.728 -0.274 1.00 0.57 H new ATOM 0 HB2 LEU A 82 -12.301 -4.161 1.991 1.00 0.54 H new ATOM 0 HB3 LEU A 82 -12.926 -4.963 0.564 1.00 0.54 H new ATOM 0 HG LEU A 82 -10.758 -2.855 0.551 1.00 0.55 H new ATOM 0 HD11 LEU A 82 -9.268 -4.761 0.076 1.00 0.61 H new ATOM 0 HD12 LEU A 82 -10.060 -4.931 1.660 1.00 0.61 H new ATOM 0 HD13 LEU A 82 -10.642 -5.876 0.269 1.00 0.61 H new ATOM 0 HD21 LEU A 82 -10.404 -3.597 -1.765 1.00 0.63 H new ATOM 0 HD22 LEU A 82 -11.798 -4.695 -1.625 1.00 0.63 H new ATOM 0 HD23 LEU A 82 -12.039 -2.934 -1.532 1.00 0.63 H new ATOM 1231 N ALA A 83 -14.976 -3.252 2.728 1.00 0.69 N ATOM 1232 CA ALA A 83 -16.132 -3.713 3.482 1.00 0.87 C ATOM 1233 C ALA A 83 -17.389 -2.904 3.165 1.00 1.01 C ATOM 1234 O ALA A 83 -18.502 -3.295 3.544 1.00 1.25 O ATOM 1235 CB ALA A 83 -15.839 -3.690 4.975 1.00 0.90 C ATOM 0 H ALA A 83 -14.274 -2.776 3.295 1.00 0.69 H new ATOM 0 HA ALA A 83 -16.328 -4.741 3.177 1.00 0.87 H new ATOM 0 HB1 ALA A 83 -16.715 -4.038 5.523 1.00 0.90 H new ATOM 0 HB2 ALA A 83 -14.993 -4.343 5.190 1.00 0.90 H new ATOM 0 HB3 ALA A 83 -15.599 -2.672 5.283 1.00 0.90 H new ATOM 1241 N GLU A 84 -17.221 -1.784 2.500 1.00 0.95 N ATOM 1242 CA GLU A 84 -18.343 -0.962 2.100 1.00 1.11 C ATOM 1243 C GLU A 84 -18.550 -1.091 0.569 1.00 1.18 C ATOM 1244 O GLU A 84 -19.404 -0.444 -0.037 1.00 1.36 O ATOM 1245 CB GLU A 84 -18.109 0.501 2.587 1.00 1.15 C ATOM 1246 CG GLU A 84 -19.252 1.467 2.318 1.00 1.57 C ATOM 1247 CD GLU A 84 -19.198 2.707 3.180 1.00 1.76 C ATOM 1248 OE1 GLU A 84 -18.090 3.179 3.459 1.00 1.86 O ATOM 1249 OE2 GLU A 84 -20.258 3.253 3.576 1.00 2.49 O ATOM 0 H GLU A 84 -16.310 -1.418 2.222 1.00 0.95 H new ATOM 0 HA GLU A 84 -19.269 -1.298 2.567 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -17.916 0.483 3.660 1.00 1.15 H new ATOM 0 HB3 GLU A 84 -17.209 0.886 2.107 1.00 1.15 H new ATOM 0 HG2 GLU A 84 -19.232 1.761 1.268 1.00 1.57 H new ATOM 0 HG3 GLU A 84 -20.199 0.955 2.488 1.00 1.57 H new ATOM 1256 N ALA A 85 -17.774 -1.973 -0.033 1.00 1.15 N ATOM 1257 CA ALA A 85 -17.872 -2.226 -1.451 1.00 1.34 C ATOM 1258 C ALA A 85 -18.405 -3.632 -1.702 1.00 1.47 C ATOM 1259 O ALA A 85 -19.371 -3.806 -2.456 1.00 1.86 O ATOM 1260 CB ALA A 85 -16.508 -2.043 -2.124 1.00 1.37 C ATOM 0 H ALA A 85 -17.065 -2.528 0.446 1.00 1.15 H new ATOM 0 HA ALA A 85 -18.568 -1.508 -1.884 1.00 1.34 H new ATOM 0 HB1 ALA A 85 -16.600 -2.238 -3.192 1.00 1.37 H new ATOM 0 HB2 ALA A 85 -16.160 -1.021 -1.970 1.00 1.37 H new ATOM 0 HB3 ALA A 85 -15.791 -2.740 -1.689 1.00 1.37 H new ATOM 1266 N ALA A 86 -17.766 -4.615 -1.050 1.00 1.53 N ATOM 1267 CA ALA A 86 -18.084 -6.045 -1.153 1.00 1.70 C ATOM 1268 C ALA A 86 -17.761 -6.598 -2.545 1.00 2.36 C ATOM 1269 O ALA A 86 -18.624 -6.526 -3.456 1.00 2.86 O ATOM 1270 CB ALA A 86 -19.530 -6.361 -0.730 1.00 2.39 C ATOM 1271 OXT ALA A 86 -16.637 -7.066 -2.755 1.00 3.03 O ATOM 0 H ALA A 86 -16.989 -4.429 -0.416 1.00 1.53 H new ATOM 0 HA ALA A 86 -17.438 -6.559 -0.442 1.00 1.70 H new ATOM 0 HB1 ALA A 86 -19.711 -7.432 -0.826 1.00 2.39 H new ATOM 0 HB2 ALA A 86 -19.680 -6.059 0.306 1.00 2.39 H new ATOM 0 HB3 ALA A 86 -20.224 -5.817 -1.371 1.00 2.39 H new TER 1277 ALA A 86 HETATM 1278 P24 SXR A 101 5.669 12.054 -4.496 1.00 1.19 P HETATM 1279 O26 SXR A 101 6.739 13.180 -4.519 1.00 1.72 O HETATM 1280 O23 SXR A 101 4.340 12.345 -3.784 1.00 1.83 O HETATM 1281 O27 SXR A 101 5.395 11.654 -5.978 1.00 1.31 O HETATM 1282 C28 SXR A 101 4.556 10.479 -6.309 1.00 1.24 C HETATM 1283 C29 SXR A 101 4.232 10.444 -7.819 1.00 1.82 C HETATM 1284 C30 SXR A 101 3.266 9.272 -8.015 1.00 2.42 C HETATM 1285 C31 SXR A 101 3.530 11.747 -8.210 1.00 1.85 C HETATM 1286 C32 SXR A 101 5.596 10.269 -8.695 1.00 2.74 C HETATM 1287 O33 SXR A 101 6.467 11.379 -8.525 1.00 3.00 O HETATM 1288 C34 SXR A 101 5.338 10.187 -10.214 1.00 3.44 C HETATM 1289 O35 SXR A 101 5.779 11.077 -10.953 1.00 3.88 O HETATM 1290 N36 SXR A 101 4.674 9.146 -10.664 1.00 3.90 N HETATM 1291 C37 SXR A 101 4.332 8.891 -12.065 1.00 4.60 C HETATM 1292 C38 SXR A 101 3.041 8.101 -12.157 1.00 4.73 C HETATM 1293 C39 SXR A 101 1.884 8.859 -11.528 1.00 4.02 C HETATM 1294 O40 SXR A 101 1.608 10.019 -11.875 1.00 4.42 O HETATM 1295 N41 SXR A 101 1.221 8.219 -10.585 1.00 3.33 N HETATM 1296 C42 SXR A 101 0.106 8.823 -9.873 1.00 2.88 C HETATM 1297 C43 SXR A 101 -1.229 8.100 -10.055 1.00 2.85 C HETATM 1298 S1 SXR A 101 -1.328 6.737 -9.003 1.00 3.15 S HETATM 1299 C11 SXR A 101 -0.871 8.080 -1.568 1.00 2.09 C HETATM 1300 C10 SXR A 101 -0.286 7.361 -0.536 1.00 2.05 C HETATM 1301 C9 SXR A 101 -0.965 6.305 0.059 1.00 1.91 C HETATM 1302 C8 SXR A 101 -2.241 5.960 -0.377 1.00 2.19 C HETATM 1303 C7 SXR A 101 -2.830 6.687 -1.420 1.00 2.18 C HETATM 1304 C6 SXR A 101 -2.166 7.750 -2.031 1.00 1.95 C HETATM 1305 C5 SXR A 101 -2.801 8.543 -3.166 1.00 2.57 C HETATM 1306 C4 SXR A 101 -3.113 7.714 -4.422 1.00 2.29 C HETATM 1307 C3 SXR A 101 -2.980 8.488 -5.716 1.00 2.88 C HETATM 1308 O3 SXR A 101 -2.937 9.730 -5.700 1.00 3.69 O HETATM 1309 C2 SXR A 101 -2.862 7.744 -7.024 1.00 2.88 C HETATM 1310 C1 SXR A 101 -1.446 7.591 -7.500 1.00 2.84 C