USER MOD reduce.3.24.130724 H: found=0, std=0, add=658, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 658 hydrogens (29 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 -155:sc= 1.26 USER MOD Set 1.2: A 48 THR OG1 : rot 87:sc= 2.25 USER MOD Single : A 1 MET CE :methyl 158:sc= -0.165 (180deg=-0.78) USER MOD Single : A 1 MET N :NH3+ 146:sc= 0.00537 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -82:sc= 1.59 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0109 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0779 USER MOD Single : A 40 TYR OH : rot -155:sc= 0.956 USER MOD Single : A 46 MET CE :methyl -109:sc= -0.98 (180deg=-3.12!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot -109:sc= 0.387 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -129:sc= -4.7! USER MOD Single : A 79 ASN : amide:sc= -0.0193 X(o=-0.019,f=-0.46) USER MOD Single : A 87 SXD O33 : rot 35:sc= 0.701 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.889 6.887 -2.984 1.00 3.46 N ATOM 2 CA MET A 1 -17.440 6.951 -3.081 1.00 2.87 C ATOM 3 C MET A 1 -16.906 7.487 -1.770 1.00 2.37 C ATOM 4 O MET A 1 -17.330 8.554 -1.320 1.00 2.84 O ATOM 5 CB MET A 1 -17.032 7.893 -4.228 1.00 3.22 C ATOM 6 CG MET A 1 -15.530 7.973 -4.488 1.00 3.84 C ATOM 7 SD MET A 1 -14.846 6.436 -5.153 1.00 4.72 S ATOM 8 CE MET A 1 -15.711 6.330 -6.723 1.00 5.39 C ATOM 0 H1 MET A 1 -19.309 7.092 -3.913 1.00 3.46 H new ATOM 0 H2 MET A 1 -19.175 5.935 -2.677 1.00 3.46 H new ATOM 0 H3 MET A 1 -19.222 7.588 -2.292 1.00 3.46 H new ATOM 0 HA MET A 1 -17.033 5.960 -3.283 1.00 2.87 H new ATOM 0 HB2 MET A 1 -17.528 7.565 -5.142 1.00 3.22 H new ATOM 0 HB3 MET A 1 -17.402 8.894 -4.006 1.00 3.22 H new ATOM 0 HG2 MET A 1 -15.330 8.785 -5.187 1.00 3.84 H new ATOM 0 HG3 MET A 1 -15.018 8.220 -3.558 1.00 3.84 H new ATOM 0 HE1 MET A 1 -15.148 5.694 -7.406 1.00 5.39 H new ATOM 0 HE2 MET A 1 -16.702 5.905 -6.564 1.00 5.39 H new ATOM 0 HE3 MET A 1 -15.809 7.327 -7.153 1.00 5.39 H new ATOM 20 N ALA A 2 -16.018 6.758 -1.144 1.00 2.00 N ATOM 21 CA ALA A 2 -15.439 7.193 0.106 1.00 1.85 C ATOM 22 C ALA A 2 -14.208 8.036 -0.165 1.00 1.39 C ATOM 23 O ALA A 2 -13.910 8.361 -1.322 1.00 1.40 O ATOM 24 CB ALA A 2 -15.080 5.997 0.963 1.00 2.44 C ATOM 0 H ALA A 2 -15.678 5.857 -1.479 1.00 2.00 H new ATOM 0 HA ALA A 2 -16.170 7.796 0.645 1.00 1.85 H new ATOM 0 HB1 ALA A 2 -14.645 6.340 1.902 1.00 2.44 H new ATOM 0 HB2 ALA A 2 -15.978 5.415 1.170 1.00 2.44 H new ATOM 0 HB3 ALA A 2 -14.358 5.374 0.434 1.00 2.44 H new ATOM 30 N THR A 3 -13.508 8.404 0.887 1.00 1.35 N ATOM 31 CA THR A 3 -12.309 9.185 0.755 1.00 1.15 C ATOM 32 C THR A 3 -11.194 8.307 0.168 1.00 1.02 C ATOM 33 O THR A 3 -10.687 7.386 0.817 1.00 1.25 O ATOM 34 CB THR A 3 -11.898 9.817 2.137 1.00 1.52 C ATOM 35 OG1 THR A 3 -10.706 10.619 2.021 1.00 2.18 O ATOM 36 CG2 THR A 3 -11.731 8.782 3.251 1.00 1.91 C ATOM 0 H THR A 3 -13.756 8.170 1.848 1.00 1.35 H new ATOM 0 HA THR A 3 -12.487 10.015 0.072 1.00 1.15 H new ATOM 0 HB THR A 3 -12.731 10.460 2.421 1.00 1.52 H new ATOM 0 HG1 THR A 3 -10.480 10.998 2.896 1.00 2.18 H new ATOM 0 HG21 THR A 3 -11.447 9.285 4.175 1.00 1.91 H new ATOM 0 HG22 THR A 3 -12.672 8.253 3.400 1.00 1.91 H new ATOM 0 HG23 THR A 3 -10.954 8.070 2.973 1.00 1.91 H new ATOM 44 N LEU A 4 -10.885 8.552 -1.081 1.00 0.80 N ATOM 45 CA LEU A 4 -9.866 7.816 -1.775 1.00 0.74 C ATOM 46 C LEU A 4 -8.505 8.108 -1.187 1.00 0.68 C ATOM 47 O LEU A 4 -8.234 9.232 -0.733 1.00 0.89 O ATOM 48 CB LEU A 4 -9.892 8.141 -3.264 1.00 0.74 C ATOM 49 CG LEU A 4 -11.200 7.813 -3.978 1.00 0.89 C ATOM 50 CD1 LEU A 4 -11.125 8.209 -5.436 1.00 1.00 C ATOM 51 CD2 LEU A 4 -11.523 6.339 -3.842 1.00 1.10 C ATOM 0 H LEU A 4 -11.337 9.272 -1.645 1.00 0.80 H new ATOM 0 HA LEU A 4 -10.067 6.752 -1.654 1.00 0.74 H new ATOM 0 HB2 LEU A 4 -9.684 9.203 -3.391 1.00 0.74 H new ATOM 0 HB3 LEU A 4 -9.084 7.597 -3.752 1.00 0.74 H new ATOM 0 HG LEU A 4 -12.000 8.386 -3.509 1.00 0.89 H new ATOM 0 HD11 LEU A 4 -12.067 7.967 -5.928 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -10.940 9.280 -5.513 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -10.313 7.665 -5.919 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -12.459 6.123 -4.357 1.00 1.10 H new ATOM 0 HD22 LEU A 4 -10.721 5.748 -4.284 1.00 1.10 H new ATOM 0 HD23 LEU A 4 -11.622 6.084 -2.787 1.00 1.10 H new ATOM 63 N LEU A 5 -7.669 7.105 -1.178 1.00 0.59 N ATOM 64 CA LEU A 5 -6.343 7.217 -0.629 1.00 0.61 C ATOM 65 C LEU A 5 -5.488 8.078 -1.512 1.00 0.53 C ATOM 66 O LEU A 5 -5.521 7.948 -2.737 1.00 0.53 O ATOM 67 CB LEU A 5 -5.683 5.851 -0.522 1.00 0.76 C ATOM 68 CG LEU A 5 -6.346 4.813 0.345 1.00 0.75 C ATOM 69 CD1 LEU A 5 -5.541 3.548 0.278 1.00 1.16 C ATOM 70 CD2 LEU A 5 -6.464 5.291 1.775 1.00 1.48 C ATOM 0 H LEU A 5 -7.889 6.182 -1.553 1.00 0.59 H new ATOM 0 HA LEU A 5 -6.434 7.660 0.363 1.00 0.61 H new ATOM 0 HB2 LEU A 5 -5.598 5.441 -1.528 1.00 0.76 H new ATOM 0 HB3 LEU A 5 -4.669 5.998 -0.151 1.00 0.76 H new ATOM 0 HG LEU A 5 -7.356 4.630 -0.021 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -6.009 2.786 0.901 1.00 1.16 H new ATOM 0 HD12 LEU A 5 -5.499 3.198 -0.753 1.00 1.16 H new ATOM 0 HD13 LEU A 5 -4.530 3.741 0.637 1.00 1.16 H new ATOM 0 HD21 LEU A 5 -6.946 4.521 2.377 1.00 1.48 H new ATOM 0 HD22 LEU A 5 -5.470 5.494 2.174 1.00 1.48 H new ATOM 0 HD23 LEU A 5 -7.061 6.203 1.806 1.00 1.48 H new ATOM 82 N THR A 6 -4.753 8.945 -0.916 1.00 0.60 N ATOM 83 CA THR A 6 -3.835 9.759 -1.634 1.00 0.62 C ATOM 84 C THR A 6 -2.489 9.037 -1.713 1.00 0.56 C ATOM 85 O THR A 6 -2.376 7.865 -1.297 1.00 0.55 O ATOM 86 CB THR A 6 -3.658 11.115 -0.927 1.00 0.80 C ATOM 87 OG1 THR A 6 -3.231 10.886 0.432 1.00 0.88 O ATOM 88 CG2 THR A 6 -4.966 11.895 -0.923 1.00 0.93 C ATOM 0 H THR A 6 -4.770 9.113 0.090 1.00 0.60 H new ATOM 0 HA THR A 6 -4.219 9.939 -2.638 1.00 0.62 H new ATOM 0 HB THR A 6 -2.909 11.698 -1.463 1.00 0.80 H new ATOM 0 HG1 THR A 6 -4.011 10.684 0.990 1.00 0.88 H new ATOM 0 HG21 THR A 6 -4.819 12.850 -0.419 1.00 0.93 H new ATOM 0 HG22 THR A 6 -5.287 12.073 -1.949 1.00 0.93 H new ATOM 0 HG23 THR A 6 -5.730 11.322 -0.398 1.00 0.93 H new ATOM 96 N THR A 7 -1.469 9.718 -2.180 1.00 0.59 N ATOM 97 CA THR A 7 -0.154 9.141 -2.189 1.00 0.58 C ATOM 98 C THR A 7 0.368 9.153 -0.765 1.00 0.47 C ATOM 99 O THR A 7 1.099 8.266 -0.333 1.00 0.45 O ATOM 100 CB THR A 7 0.799 9.939 -3.093 1.00 0.70 C ATOM 101 OG1 THR A 7 0.816 11.324 -2.696 1.00 1.31 O ATOM 102 CG2 THR A 7 0.410 9.815 -4.557 1.00 1.10 C ATOM 0 H THR A 7 -1.527 10.665 -2.555 1.00 0.59 H new ATOM 0 HA THR A 7 -0.207 8.125 -2.580 1.00 0.58 H new ATOM 0 HB THR A 7 1.799 9.522 -2.978 1.00 0.70 H new ATOM 0 HG1 THR A 7 1.427 11.823 -3.277 1.00 1.31 H new ATOM 0 HG21 THR A 7 1.105 10.391 -5.168 1.00 1.10 H new ATOM 0 HG22 THR A 7 0.447 8.767 -4.856 1.00 1.10 H new ATOM 0 HG23 THR A 7 -0.601 10.197 -4.698 1.00 1.10 H new ATOM 110 N ASP A 8 -0.065 10.171 -0.046 1.00 0.52 N ATOM 111 CA ASP A 8 0.279 10.376 1.345 1.00 0.54 C ATOM 112 C ASP A 8 -0.277 9.243 2.184 1.00 0.48 C ATOM 113 O ASP A 8 0.449 8.647 2.965 1.00 0.52 O ATOM 114 CB ASP A 8 -0.286 11.702 1.841 1.00 0.71 C ATOM 115 CG ASP A 8 0.202 12.068 3.221 1.00 1.19 C ATOM 116 OD1 ASP A 8 -0.346 11.544 4.197 1.00 1.79 O ATOM 117 OD2 ASP A 8 1.144 12.875 3.361 1.00 1.67 O ATOM 0 H ASP A 8 -0.679 10.893 -0.422 1.00 0.52 H new ATOM 0 HA ASP A 8 1.365 10.398 1.436 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -0.011 12.492 1.142 1.00 0.71 H new ATOM 0 HB3 ASP A 8 -1.375 11.647 1.849 1.00 0.71 H new ATOM 122 N ASP A 9 -1.570 8.932 1.984 1.00 0.50 N ATOM 123 CA ASP A 9 -2.250 7.825 2.709 1.00 0.59 C ATOM 124 C ASP A 9 -1.497 6.530 2.530 1.00 0.52 C ATOM 125 O ASP A 9 -1.190 5.832 3.503 1.00 0.60 O ATOM 126 CB ASP A 9 -3.697 7.597 2.225 1.00 0.80 C ATOM 127 CG ASP A 9 -4.680 8.679 2.596 1.00 1.24 C ATOM 128 OD1 ASP A 9 -5.131 8.712 3.755 1.00 2.00 O ATOM 129 OD2 ASP A 9 -5.002 9.523 1.748 1.00 1.68 O ATOM 0 H ASP A 9 -2.172 9.428 1.327 1.00 0.50 H new ATOM 0 HA ASP A 9 -2.271 8.124 3.757 1.00 0.59 H new ATOM 0 HB2 ASP A 9 -3.687 7.494 1.140 1.00 0.80 H new ATOM 0 HB3 ASP A 9 -4.053 6.651 2.631 1.00 0.80 H new ATOM 134 N LEU A 10 -1.182 6.233 1.278 1.00 0.46 N ATOM 135 CA LEU A 10 -0.445 5.038 0.920 1.00 0.48 C ATOM 136 C LEU A 10 0.926 5.037 1.600 1.00 0.45 C ATOM 137 O LEU A 10 1.333 4.041 2.195 1.00 0.51 O ATOM 138 CB LEU A 10 -0.297 4.957 -0.606 1.00 0.52 C ATOM 139 CG LEU A 10 0.429 3.728 -1.159 1.00 0.65 C ATOM 140 CD1 LEU A 10 -0.293 2.452 -0.763 1.00 1.07 C ATOM 141 CD2 LEU A 10 0.545 3.823 -2.667 1.00 1.19 C ATOM 0 H LEU A 10 -1.433 6.819 0.481 1.00 0.46 H new ATOM 0 HA LEU A 10 -0.994 4.162 1.264 1.00 0.48 H new ATOM 0 HB2 LEU A 10 -1.293 4.992 -1.047 1.00 0.52 H new ATOM 0 HB3 LEU A 10 0.233 5.847 -0.945 1.00 0.52 H new ATOM 0 HG LEU A 10 1.431 3.699 -0.731 1.00 0.65 H new ATOM 0 HD11 LEU A 10 0.241 1.592 -1.167 1.00 1.07 H new ATOM 0 HD12 LEU A 10 -0.331 2.378 0.324 1.00 1.07 H new ATOM 0 HD13 LEU A 10 -1.307 2.469 -1.161 1.00 1.07 H new ATOM 0 HD21 LEU A 10 1.063 2.943 -3.048 1.00 1.19 H new ATOM 0 HD22 LEU A 10 -0.451 3.876 -3.106 1.00 1.19 H new ATOM 0 HD23 LEU A 10 1.107 4.718 -2.933 1.00 1.19 H new ATOM 153 N ARG A 11 1.605 6.178 1.531 1.00 0.42 N ATOM 154 CA ARG A 11 2.916 6.357 2.145 1.00 0.47 C ATOM 155 C ARG A 11 2.890 6.081 3.645 1.00 0.47 C ATOM 156 O ARG A 11 3.771 5.402 4.152 1.00 0.53 O ATOM 157 CB ARG A 11 3.462 7.768 1.872 1.00 0.56 C ATOM 158 CG ARG A 11 4.768 8.079 2.593 1.00 0.83 C ATOM 159 CD ARG A 11 5.300 9.449 2.234 1.00 0.87 C ATOM 160 NE ARG A 11 4.365 10.541 2.540 1.00 0.97 N ATOM 161 CZ ARG A 11 4.540 11.803 2.112 1.00 1.40 C ATOM 162 NH1 ARG A 11 5.654 12.131 1.450 1.00 1.87 N ATOM 163 NH2 ARG A 11 3.630 12.739 2.371 1.00 1.87 N ATOM 0 H ARG A 11 1.260 7.007 1.046 1.00 0.42 H new ATOM 0 HA ARG A 11 3.583 5.626 1.687 1.00 0.47 H new ATOM 0 HB2 ARG A 11 3.615 7.886 0.799 1.00 0.56 H new ATOM 0 HB3 ARG A 11 2.712 8.500 2.170 1.00 0.56 H new ATOM 0 HG2 ARG A 11 4.610 8.022 3.670 1.00 0.83 H new ATOM 0 HG3 ARG A 11 5.511 7.323 2.339 1.00 0.83 H new ATOM 0 HD2 ARG A 11 6.233 9.620 2.771 1.00 0.87 H new ATOM 0 HD3 ARG A 11 5.536 9.471 1.170 1.00 0.87 H new ATOM 0 HE ARG A 11 3.542 10.331 3.105 1.00 0.97 H new ATOM 0 HH11 ARG A 11 6.368 11.425 1.271 1.00 1.87 H new ATOM 0 HH12 ARG A 11 5.790 13.088 1.124 1.00 1.87 H new ATOM 0 HH21 ARG A 11 2.790 12.502 2.899 1.00 1.87 H new ATOM 0 HH22 ARG A 11 3.772 13.694 2.042 1.00 1.87 H new ATOM 177 N ARG A 12 1.860 6.579 4.335 1.00 0.46 N ATOM 178 CA ARG A 12 1.760 6.410 5.792 1.00 0.52 C ATOM 179 C ARG A 12 1.743 4.948 6.145 1.00 0.55 C ATOM 180 O ARG A 12 2.528 4.496 6.965 1.00 0.65 O ATOM 181 CB ARG A 12 0.508 7.092 6.374 1.00 0.53 C ATOM 182 CG ARG A 12 0.401 8.575 6.040 1.00 1.03 C ATOM 183 CD ARG A 12 1.629 9.349 6.491 1.00 1.16 C ATOM 184 NE ARG A 12 1.651 10.723 5.956 1.00 1.72 N ATOM 185 CZ ARG A 12 2.610 11.639 6.198 1.00 2.32 C ATOM 186 NH1 ARG A 12 3.617 11.361 7.023 1.00 2.40 N ATOM 187 NH2 ARG A 12 2.565 12.810 5.584 1.00 3.33 N ATOM 0 H ARG A 12 1.089 7.098 3.915 1.00 0.46 H new ATOM 0 HA ARG A 12 2.635 6.889 6.230 1.00 0.52 H new ATOM 0 HB2 ARG A 12 -0.379 6.581 6.000 1.00 0.53 H new ATOM 0 HB3 ARG A 12 0.512 6.973 7.457 1.00 0.53 H new ATOM 0 HG2 ARG A 12 0.271 8.696 4.965 1.00 1.03 H new ATOM 0 HG3 ARG A 12 -0.486 8.991 6.518 1.00 1.03 H new ATOM 0 HD2 ARG A 12 1.654 9.385 7.580 1.00 1.16 H new ATOM 0 HD3 ARG A 12 2.527 8.822 6.169 1.00 1.16 H new ATOM 0 HE ARG A 12 0.877 11.003 5.353 1.00 1.72 H new ATOM 0 HH11 ARG A 12 3.667 10.449 7.477 1.00 2.40 H new ATOM 0 HH12 ARG A 12 4.339 12.060 7.201 1.00 2.40 H new ATOM 0 HH21 ARG A 12 1.808 13.015 4.932 1.00 3.33 H new ATOM 0 HH22 ARG A 12 3.287 13.508 5.763 1.00 3.33 H new ATOM 201 N ALA A 13 0.894 4.206 5.465 1.00 0.52 N ATOM 202 CA ALA A 13 0.752 2.787 5.700 1.00 0.58 C ATOM 203 C ALA A 13 2.049 2.041 5.391 1.00 0.59 C ATOM 204 O ALA A 13 2.430 1.131 6.127 1.00 0.67 O ATOM 205 CB ALA A 13 -0.390 2.237 4.887 1.00 0.62 C ATOM 0 H ALA A 13 0.283 4.571 4.734 1.00 0.52 H new ATOM 0 HA ALA A 13 0.531 2.637 6.757 1.00 0.58 H new ATOM 0 HB1 ALA A 13 -0.487 1.167 5.073 1.00 0.62 H new ATOM 0 HB2 ALA A 13 -1.314 2.740 5.171 1.00 0.62 H new ATOM 0 HB3 ALA A 13 -0.197 2.405 3.828 1.00 0.62 H new ATOM 211 N LEU A 14 2.730 2.456 4.323 1.00 0.56 N ATOM 212 CA LEU A 14 4.011 1.860 3.914 1.00 0.63 C ATOM 213 C LEU A 14 5.097 2.081 4.975 1.00 0.73 C ATOM 214 O LEU A 14 5.969 1.230 5.183 1.00 0.95 O ATOM 215 CB LEU A 14 4.481 2.443 2.565 1.00 0.64 C ATOM 216 CG LEU A 14 3.639 2.100 1.327 1.00 0.72 C ATOM 217 CD1 LEU A 14 4.131 2.880 0.121 1.00 1.05 C ATOM 218 CD2 LEU A 14 3.704 0.611 1.034 1.00 1.24 C ATOM 0 H LEU A 14 2.414 3.212 3.716 1.00 0.56 H new ATOM 0 HA LEU A 14 3.847 0.788 3.804 1.00 0.63 H new ATOM 0 HB2 LEU A 14 4.518 3.528 2.659 1.00 0.64 H new ATOM 0 HB3 LEU A 14 5.501 2.103 2.386 1.00 0.64 H new ATOM 0 HG LEU A 14 2.604 2.375 1.532 1.00 0.72 H new ATOM 0 HD11 LEU A 14 3.525 2.626 -0.748 1.00 1.05 H new ATOM 0 HD12 LEU A 14 4.050 3.948 0.321 1.00 1.05 H new ATOM 0 HD13 LEU A 14 5.172 2.626 -0.076 1.00 1.05 H new ATOM 0 HD21 LEU A 14 3.102 0.387 0.154 1.00 1.24 H new ATOM 0 HD22 LEU A 14 4.738 0.321 0.849 1.00 1.24 H new ATOM 0 HD23 LEU A 14 3.319 0.055 1.889 1.00 1.24 H new ATOM 230 N VAL A 15 5.051 3.217 5.631 1.00 0.69 N ATOM 231 CA VAL A 15 6.018 3.535 6.666 1.00 0.80 C ATOM 232 C VAL A 15 5.660 2.816 7.963 1.00 0.85 C ATOM 233 O VAL A 15 6.526 2.230 8.613 1.00 1.00 O ATOM 234 CB VAL A 15 6.114 5.069 6.909 1.00 0.85 C ATOM 235 CG1 VAL A 15 7.104 5.396 8.026 1.00 0.98 C ATOM 236 CG2 VAL A 15 6.529 5.776 5.632 1.00 0.93 C ATOM 0 H VAL A 15 4.352 3.942 5.468 1.00 0.69 H new ATOM 0 HA VAL A 15 6.994 3.191 6.325 1.00 0.80 H new ATOM 0 HB VAL A 15 5.128 5.420 7.215 1.00 0.85 H new ATOM 0 HG11 VAL A 15 7.147 6.476 8.170 1.00 0.98 H new ATOM 0 HG12 VAL A 15 6.779 4.919 8.951 1.00 0.98 H new ATOM 0 HG13 VAL A 15 8.093 5.027 7.755 1.00 0.98 H new ATOM 0 HG21 VAL A 15 6.593 6.849 5.814 1.00 0.93 H new ATOM 0 HG22 VAL A 15 7.502 5.404 5.310 1.00 0.93 H new ATOM 0 HG23 VAL A 15 5.791 5.584 4.853 1.00 0.93 H new ATOM 246 N GLU A 16 4.384 2.841 8.322 1.00 0.83 N ATOM 247 CA GLU A 16 3.923 2.240 9.573 1.00 0.98 C ATOM 248 C GLU A 16 4.059 0.710 9.578 1.00 1.01 C ATOM 249 O GLU A 16 4.227 0.104 10.635 1.00 1.21 O ATOM 250 CB GLU A 16 2.488 2.658 9.909 1.00 1.12 C ATOM 251 CG GLU A 16 2.300 4.166 10.004 1.00 1.25 C ATOM 252 CD GLU A 16 0.958 4.552 10.555 1.00 1.62 C ATOM 253 OE1 GLU A 16 -0.043 4.402 9.833 1.00 2.18 O ATOM 254 OE2 GLU A 16 0.864 5.045 11.701 1.00 1.93 O ATOM 0 H GLU A 16 3.645 3.271 7.765 1.00 0.83 H new ATOM 0 HA GLU A 16 4.580 2.625 10.353 1.00 0.98 H new ATOM 0 HB2 GLU A 16 1.816 2.263 9.147 1.00 1.12 H new ATOM 0 HB3 GLU A 16 2.198 2.203 10.856 1.00 1.12 H new ATOM 0 HG2 GLU A 16 3.082 4.586 10.637 1.00 1.25 H new ATOM 0 HG3 GLU A 16 2.421 4.606 9.014 1.00 1.25 H new ATOM 261 N SER A 17 3.978 0.089 8.415 1.00 0.92 N ATOM 262 CA SER A 17 4.168 -1.344 8.320 1.00 1.03 C ATOM 263 C SER A 17 5.647 -1.674 8.497 1.00 1.14 C ATOM 264 O SER A 17 6.013 -2.642 9.177 1.00 1.40 O ATOM 265 CB SER A 17 3.654 -1.845 6.980 1.00 0.97 C ATOM 266 OG SER A 17 4.248 -1.117 5.923 1.00 1.65 O ATOM 0 H SER A 17 3.783 0.553 7.528 1.00 0.92 H new ATOM 0 HA SER A 17 3.605 -1.843 9.108 1.00 1.03 H new ATOM 0 HB2 SER A 17 3.878 -2.906 6.871 1.00 0.97 H new ATOM 0 HB3 SER A 17 2.570 -1.742 6.937 1.00 0.97 H new ATOM 0 HG SER A 17 3.660 -1.140 5.139 1.00 1.65 H new ATOM 272 N ALA A 18 6.490 -0.843 7.894 1.00 1.07 N ATOM 273 CA ALA A 18 7.924 -0.964 8.009 1.00 1.24 C ATOM 274 C ALA A 18 8.343 -0.757 9.458 1.00 1.33 C ATOM 275 O ALA A 18 9.197 -1.481 9.986 1.00 1.59 O ATOM 276 CB ALA A 18 8.610 0.049 7.107 1.00 1.29 C ATOM 0 H ALA A 18 6.187 -0.064 7.309 1.00 1.07 H new ATOM 0 HA ALA A 18 8.225 -1.963 7.695 1.00 1.24 H new ATOM 0 HB1 ALA A 18 9.691 -0.052 7.203 1.00 1.29 H new ATOM 0 HB2 ALA A 18 8.319 -0.130 6.072 1.00 1.29 H new ATOM 0 HB3 ALA A 18 8.313 1.056 7.399 1.00 1.29 H new ATOM 282 N GLY A 19 7.741 0.225 10.088 1.00 1.34 N ATOM 283 CA GLY A 19 7.998 0.508 11.465 1.00 1.54 C ATOM 284 C GLY A 19 8.023 1.988 11.711 1.00 1.61 C ATOM 285 O GLY A 19 6.990 2.596 11.987 1.00 2.24 O ATOM 0 H GLY A 19 7.060 0.846 9.652 1.00 1.34 H new ATOM 0 HA2 GLY A 19 7.230 0.045 12.085 1.00 1.54 H new ATOM 0 HA3 GLY A 19 8.952 0.070 11.759 1.00 1.54 H new ATOM 289 N GLU A 20 9.188 2.571 11.599 1.00 1.53 N ATOM 290 CA GLU A 20 9.354 4.001 11.814 1.00 1.66 C ATOM 291 C GLU A 20 10.553 4.526 11.034 1.00 1.69 C ATOM 292 O GLU A 20 11.057 5.624 11.277 1.00 2.04 O ATOM 293 CB GLU A 20 9.493 4.297 13.312 1.00 2.11 C ATOM 294 CG GLU A 20 10.642 3.571 13.996 1.00 2.61 C ATOM 295 CD GLU A 20 10.684 3.851 15.467 1.00 3.24 C ATOM 296 OE1 GLU A 20 11.174 4.919 15.869 1.00 3.36 O ATOM 297 OE2 GLU A 20 10.261 2.994 16.257 1.00 3.97 O ATOM 0 H GLU A 20 10.049 2.080 11.358 1.00 1.53 H new ATOM 0 HA GLU A 20 8.468 4.517 11.446 1.00 1.66 H new ATOM 0 HB2 GLU A 20 9.627 5.370 13.446 1.00 2.11 H new ATOM 0 HB3 GLU A 20 8.562 4.027 13.810 1.00 2.11 H new ATOM 0 HG2 GLU A 20 10.541 2.498 13.834 1.00 2.61 H new ATOM 0 HG3 GLU A 20 11.585 3.875 13.542 1.00 2.61 H new ATOM 304 N THR A 21 11.002 3.748 10.103 1.00 1.88 N ATOM 305 CA THR A 21 12.129 4.095 9.284 1.00 2.20 C ATOM 306 C THR A 21 11.892 3.568 7.861 1.00 2.10 C ATOM 307 O THR A 21 12.143 2.395 7.570 1.00 2.75 O ATOM 308 CB THR A 21 13.417 3.477 9.888 1.00 2.92 C ATOM 309 OG1 THR A 21 13.545 3.905 11.266 1.00 3.25 O ATOM 310 CG2 THR A 21 14.649 3.924 9.112 1.00 3.47 C ATOM 0 H THR A 21 10.594 2.840 9.883 1.00 1.88 H new ATOM 0 HA THR A 21 12.249 5.178 9.247 1.00 2.20 H new ATOM 0 HB THR A 21 13.344 2.391 9.830 1.00 2.92 H new ATOM 0 HG1 THR A 21 14.356 3.517 11.655 1.00 3.25 H new ATOM 0 HG21 THR A 21 15.540 3.478 9.555 1.00 3.47 H new ATOM 0 HG22 THR A 21 14.561 3.604 8.074 1.00 3.47 H new ATOM 0 HG23 THR A 21 14.730 5.010 9.152 1.00 3.47 H new ATOM 318 N ASP A 22 11.294 4.409 7.024 1.00 1.66 N ATOM 319 CA ASP A 22 10.991 4.042 5.637 1.00 1.92 C ATOM 320 C ASP A 22 12.256 3.739 4.832 1.00 2.00 C ATOM 321 O ASP A 22 12.392 2.650 4.270 1.00 2.52 O ATOM 322 CB ASP A 22 10.073 5.079 4.907 1.00 2.44 C ATOM 323 CG ASP A 22 10.570 6.523 4.929 1.00 3.14 C ATOM 324 OD1 ASP A 22 11.569 6.833 4.242 1.00 3.47 O ATOM 325 OD2 ASP A 22 9.970 7.376 5.610 1.00 3.81 O ATOM 0 H ASP A 22 11.007 5.354 7.279 1.00 1.66 H new ATOM 0 HA ASP A 22 10.414 3.119 5.697 1.00 1.92 H new ATOM 0 HB2 ASP A 22 9.957 4.768 3.869 1.00 2.44 H new ATOM 0 HB3 ASP A 22 9.083 5.046 5.362 1.00 2.44 H new ATOM 330 N GLY A 23 13.178 4.676 4.798 1.00 1.96 N ATOM 331 CA GLY A 23 14.416 4.481 4.079 1.00 2.29 C ATOM 332 C GLY A 23 14.284 4.800 2.606 1.00 1.79 C ATOM 333 O GLY A 23 15.213 4.580 1.829 1.00 2.14 O ATOM 0 H GLY A 23 13.093 5.581 5.261 1.00 1.96 H new ATOM 0 HA2 GLY A 23 15.190 5.111 4.516 1.00 2.29 H new ATOM 0 HA3 GLY A 23 14.742 3.448 4.196 1.00 2.29 H new ATOM 337 N THR A 24 13.137 5.322 2.239 1.00 1.42 N ATOM 338 CA THR A 24 12.808 5.645 0.877 1.00 1.57 C ATOM 339 C THR A 24 11.419 6.307 0.862 1.00 1.79 C ATOM 340 O THR A 24 10.407 5.660 0.618 1.00 2.50 O ATOM 341 CB THR A 24 12.884 4.363 -0.066 1.00 2.00 C ATOM 342 OG1 THR A 24 12.509 4.680 -1.418 1.00 2.76 O ATOM 343 CG2 THR A 24 12.050 3.175 0.451 1.00 2.01 C ATOM 0 H THR A 24 12.390 5.538 2.899 1.00 1.42 H new ATOM 0 HA THR A 24 13.540 6.345 0.473 1.00 1.57 H new ATOM 0 HB THR A 24 13.928 4.051 -0.051 1.00 2.00 H new ATOM 0 HG1 THR A 24 12.567 3.873 -1.971 1.00 2.76 H new ATOM 0 HG21 THR A 24 12.146 2.336 -0.238 1.00 2.01 H new ATOM 0 HG22 THR A 24 12.410 2.879 1.436 1.00 2.01 H new ATOM 0 HG23 THR A 24 11.003 3.469 0.521 1.00 2.01 H new ATOM 351 N ASP A 25 11.380 7.587 1.249 1.00 1.60 N ATOM 352 CA ASP A 25 10.106 8.321 1.378 1.00 1.91 C ATOM 353 C ASP A 25 9.360 8.336 0.067 1.00 1.36 C ATOM 354 O ASP A 25 9.941 8.545 -1.007 1.00 1.34 O ATOM 355 CB ASP A 25 10.290 9.763 1.890 1.00 2.62 C ATOM 356 CG ASP A 25 8.965 10.405 2.343 1.00 3.27 C ATOM 357 OD1 ASP A 25 8.275 11.014 1.488 1.00 3.69 O ATOM 358 OD2 ASP A 25 8.586 10.314 3.532 1.00 3.79 O ATOM 0 H ASP A 25 12.208 8.137 1.478 1.00 1.60 H new ATOM 0 HA ASP A 25 9.522 7.784 2.125 1.00 1.91 H new ATOM 0 HB2 ASP A 25 10.992 9.762 2.724 1.00 2.62 H new ATOM 0 HB3 ASP A 25 10.733 10.371 1.101 1.00 2.62 H new ATOM 363 N LEU A 26 8.092 8.121 0.160 1.00 1.18 N ATOM 364 CA LEU A 26 7.236 8.012 -0.977 1.00 0.83 C ATOM 365 C LEU A 26 6.605 9.371 -1.244 1.00 0.82 C ATOM 366 O LEU A 26 5.394 9.581 -1.079 1.00 0.85 O ATOM 367 CB LEU A 26 6.164 6.910 -0.762 1.00 1.19 C ATOM 368 CG LEU A 26 6.656 5.447 -0.534 1.00 0.80 C ATOM 369 CD1 LEU A 26 7.630 5.006 -1.616 1.00 0.94 C ATOM 370 CD2 LEU A 26 7.238 5.221 0.873 1.00 0.87 C ATOM 0 H LEU A 26 7.607 8.013 1.051 1.00 1.18 H new ATOM 0 HA LEU A 26 7.817 7.714 -1.850 1.00 0.83 H new ATOM 0 HB2 LEU A 26 5.558 7.197 0.097 1.00 1.19 H new ATOM 0 HB3 LEU A 26 5.506 6.910 -1.631 1.00 1.19 H new ATOM 0 HG LEU A 26 5.770 4.816 -0.605 1.00 0.80 H new ATOM 0 HD11 LEU A 26 7.950 3.982 -1.422 1.00 0.94 H new ATOM 0 HD12 LEU A 26 7.140 5.055 -2.589 1.00 0.94 H new ATOM 0 HD13 LEU A 26 8.499 5.664 -1.614 1.00 0.94 H new ATOM 0 HD21 LEU A 26 7.563 4.185 0.970 1.00 0.87 H new ATOM 0 HD22 LEU A 26 8.090 5.884 1.025 1.00 0.87 H new ATOM 0 HD23 LEU A 26 6.474 5.434 1.621 1.00 0.87 H new ATOM 382 N SER A 27 7.453 10.293 -1.550 1.00 0.91 N ATOM 383 CA SER A 27 7.101 11.654 -1.802 1.00 0.99 C ATOM 384 C SER A 27 6.624 11.912 -3.242 1.00 1.04 C ATOM 385 O SER A 27 7.407 11.853 -4.203 1.00 1.44 O ATOM 386 CB SER A 27 8.297 12.532 -1.433 1.00 1.16 C ATOM 387 OG SER A 27 9.524 11.931 -1.868 1.00 1.55 O ATOM 0 H SER A 27 8.454 10.114 -1.636 1.00 0.91 H new ATOM 0 HA SER A 27 6.241 11.907 -1.182 1.00 0.99 H new ATOM 0 HB2 SER A 27 8.187 13.515 -1.890 1.00 1.16 H new ATOM 0 HB3 SER A 27 8.324 12.683 -0.354 1.00 1.16 H new ATOM 0 HG SER A 27 10.276 12.510 -1.624 1.00 1.55 H new ATOM 393 N GLY A 28 5.333 12.151 -3.380 1.00 1.36 N ATOM 394 CA GLY A 28 4.749 12.552 -4.641 1.00 1.53 C ATOM 395 C GLY A 28 4.632 11.452 -5.659 1.00 1.44 C ATOM 396 O GLY A 28 3.625 10.736 -5.713 1.00 2.11 O ATOM 0 H GLY A 28 4.660 12.072 -2.617 1.00 1.36 H new ATOM 0 HA2 GLY A 28 3.756 12.960 -4.452 1.00 1.53 H new ATOM 0 HA3 GLY A 28 5.350 13.357 -5.064 1.00 1.53 H new ATOM 400 N ASP A 29 5.637 11.319 -6.477 1.00 1.11 N ATOM 401 CA ASP A 29 5.623 10.341 -7.535 1.00 1.05 C ATOM 402 C ASP A 29 6.426 9.139 -7.126 1.00 0.88 C ATOM 403 O ASP A 29 7.572 9.253 -6.687 1.00 1.07 O ATOM 404 CB ASP A 29 6.123 10.917 -8.876 1.00 1.32 C ATOM 405 CG ASP A 29 7.590 11.288 -8.890 1.00 1.67 C ATOM 406 OD1 ASP A 29 7.967 12.307 -8.259 1.00 2.27 O ATOM 407 OD2 ASP A 29 8.384 10.595 -9.557 1.00 2.12 O ATOM 0 H ASP A 29 6.487 11.881 -6.433 1.00 1.11 H new ATOM 0 HA ASP A 29 4.588 10.041 -7.699 1.00 1.05 H new ATOM 0 HB2 ASP A 29 5.938 10.186 -9.663 1.00 1.32 H new ATOM 0 HB3 ASP A 29 5.535 11.802 -9.119 1.00 1.32 H new ATOM 412 N PHE A 30 5.788 8.006 -7.208 1.00 0.67 N ATOM 413 CA PHE A 30 6.373 6.730 -6.837 1.00 0.55 C ATOM 414 C PHE A 30 5.433 5.612 -7.255 1.00 0.42 C ATOM 415 O PHE A 30 5.614 4.468 -6.888 1.00 0.41 O ATOM 416 CB PHE A 30 6.604 6.662 -5.298 1.00 0.56 C ATOM 417 CG PHE A 30 5.345 6.762 -4.458 1.00 0.54 C ATOM 418 CD1 PHE A 30 4.759 7.993 -4.206 1.00 0.68 C ATOM 419 CD2 PHE A 30 4.750 5.631 -3.933 1.00 0.52 C ATOM 420 CE1 PHE A 30 3.611 8.089 -3.451 1.00 0.74 C ATOM 421 CE2 PHE A 30 3.602 5.723 -3.179 1.00 0.60 C ATOM 422 CZ PHE A 30 3.051 6.937 -2.905 1.00 0.69 C ATOM 0 H PHE A 30 4.826 7.932 -7.540 1.00 0.67 H new ATOM 0 HA PHE A 30 7.334 6.621 -7.340 1.00 0.55 H new ATOM 0 HB2 PHE A 30 7.107 5.724 -5.062 1.00 0.56 H new ATOM 0 HB3 PHE A 30 7.280 7.468 -5.011 1.00 0.56 H new ATOM 0 HD1 PHE A 30 5.209 8.889 -4.607 1.00 0.68 H new ATOM 0 HD2 PHE A 30 5.191 4.662 -4.116 1.00 0.52 H new ATOM 0 HE1 PHE A 30 3.149 9.051 -3.284 1.00 0.74 H new ATOM 0 HE2 PHE A 30 3.135 4.825 -2.802 1.00 0.60 H new ATOM 0 HZ PHE A 30 2.183 7.007 -2.267 1.00 0.69 H new ATOM 432 N LEU A 31 4.471 5.941 -8.085 1.00 0.39 N ATOM 433 CA LEU A 31 3.402 5.023 -8.391 1.00 0.35 C ATOM 434 C LEU A 31 3.828 3.948 -9.366 1.00 0.38 C ATOM 435 O LEU A 31 3.470 2.792 -9.206 1.00 0.50 O ATOM 436 CB LEU A 31 2.143 5.751 -8.886 1.00 0.39 C ATOM 437 CG LEU A 31 1.352 6.585 -7.853 1.00 0.54 C ATOM 438 CD1 LEU A 31 1.065 5.784 -6.589 1.00 1.17 C ATOM 439 CD2 LEU A 31 2.022 7.911 -7.531 1.00 1.45 C ATOM 0 H LEU A 31 4.408 6.841 -8.561 1.00 0.39 H new ATOM 0 HA LEU A 31 3.149 4.527 -7.454 1.00 0.35 H new ATOM 0 HB2 LEU A 31 2.435 6.413 -9.701 1.00 0.39 H new ATOM 0 HB3 LEU A 31 1.467 5.007 -9.307 1.00 0.39 H new ATOM 0 HG LEU A 31 0.397 6.826 -8.319 1.00 0.54 H new ATOM 0 HD11 LEU A 31 0.507 6.402 -5.885 1.00 1.17 H new ATOM 0 HD12 LEU A 31 0.477 4.902 -6.843 1.00 1.17 H new ATOM 0 HD13 LEU A 31 2.005 5.474 -6.133 1.00 1.17 H new ATOM 0 HD21 LEU A 31 1.422 8.454 -6.800 1.00 1.45 H new ATOM 0 HD22 LEU A 31 3.015 7.727 -7.120 1.00 1.45 H new ATOM 0 HD23 LEU A 31 2.110 8.505 -8.441 1.00 1.45 H new ATOM 451 N ASP A 32 4.621 4.319 -10.354 1.00 0.44 N ATOM 452 CA ASP A 32 5.099 3.358 -11.372 1.00 0.57 C ATOM 453 C ASP A 32 6.460 2.787 -11.030 1.00 0.48 C ATOM 454 O ASP A 32 7.193 2.285 -11.888 1.00 0.54 O ATOM 455 CB ASP A 32 5.064 3.931 -12.798 1.00 0.84 C ATOM 456 CG ASP A 32 5.713 5.266 -12.931 1.00 1.69 C ATOM 457 OD1 ASP A 32 5.031 6.273 -12.655 1.00 2.45 O ATOM 458 OD2 ASP A 32 6.887 5.354 -13.306 1.00 2.24 O ATOM 0 H ASP A 32 4.956 5.273 -10.487 1.00 0.44 H new ATOM 0 HA ASP A 32 4.390 2.530 -11.354 1.00 0.57 H new ATOM 0 HB2 ASP A 32 5.556 3.230 -13.472 1.00 0.84 H new ATOM 0 HB3 ASP A 32 4.026 4.009 -13.122 1.00 0.84 H new ATOM 463 N LEU A 33 6.772 2.825 -9.771 1.00 0.43 N ATOM 464 CA LEU A 33 7.938 2.158 -9.249 1.00 0.40 C ATOM 465 C LEU A 33 7.477 0.784 -8.874 1.00 0.33 C ATOM 466 O LEU A 33 6.303 0.540 -8.883 1.00 0.36 O ATOM 467 CB LEU A 33 8.403 2.839 -7.973 1.00 0.44 C ATOM 468 CG LEU A 33 8.800 4.314 -8.068 1.00 0.57 C ATOM 469 CD1 LEU A 33 9.342 4.796 -6.733 1.00 0.67 C ATOM 470 CD2 LEU A 33 9.822 4.547 -9.168 1.00 0.71 C ATOM 0 H LEU A 33 6.225 3.321 -9.068 1.00 0.43 H new ATOM 0 HA LEU A 33 8.749 2.165 -9.977 1.00 0.40 H new ATOM 0 HB2 LEU A 33 7.606 2.751 -7.234 1.00 0.44 H new ATOM 0 HB3 LEU A 33 9.258 2.284 -7.587 1.00 0.44 H new ATOM 0 HG LEU A 33 7.907 4.886 -8.319 1.00 0.57 H new ATOM 0 HD11 LEU A 33 9.621 5.847 -6.812 1.00 0.67 H new ATOM 0 HD12 LEU A 33 8.576 4.681 -5.966 1.00 0.67 H new ATOM 0 HD13 LEU A 33 10.218 4.207 -6.462 1.00 0.67 H new ATOM 0 HD21 LEU A 33 10.080 5.605 -9.206 1.00 0.71 H new ATOM 0 HD22 LEU A 33 10.718 3.962 -8.962 1.00 0.71 H new ATOM 0 HD23 LEU A 33 9.401 4.241 -10.126 1.00 0.71 H new ATOM 482 N ARG A 34 8.342 -0.101 -8.561 1.00 0.31 N ATOM 483 CA ARG A 34 7.902 -1.371 -8.044 1.00 0.32 C ATOM 484 C ARG A 34 8.330 -1.470 -6.610 1.00 0.36 C ATOM 485 O ARG A 34 9.296 -0.809 -6.198 1.00 0.48 O ATOM 486 CB ARG A 34 8.474 -2.545 -8.820 1.00 0.43 C ATOM 487 CG ARG A 34 8.016 -2.679 -10.255 1.00 0.59 C ATOM 488 CD ARG A 34 8.679 -3.890 -10.865 1.00 0.89 C ATOM 489 NE ARG A 34 8.251 -4.186 -12.228 1.00 1.94 N ATOM 490 CZ ARG A 34 8.553 -5.326 -12.866 1.00 2.65 C ATOM 491 NH1 ARG A 34 9.199 -6.304 -12.225 1.00 2.65 N ATOM 492 NH2 ARG A 34 8.171 -5.506 -14.128 1.00 3.76 N ATOM 0 H ARG A 34 9.352 0.011 -8.646 1.00 0.31 H new ATOM 0 HA ARG A 34 6.817 -1.419 -8.141 1.00 0.32 H new ATOM 0 HB2 ARG A 34 9.561 -2.464 -8.813 1.00 0.43 H new ATOM 0 HB3 ARG A 34 8.219 -3.463 -8.291 1.00 0.43 H new ATOM 0 HG2 ARG A 34 6.932 -2.781 -10.297 1.00 0.59 H new ATOM 0 HG3 ARG A 34 8.274 -1.783 -10.819 1.00 0.59 H new ATOM 0 HD2 ARG A 34 9.759 -3.740 -10.860 1.00 0.89 H new ATOM 0 HD3 ARG A 34 8.475 -4.757 -10.236 1.00 0.89 H new ATOM 0 HE ARG A 34 7.693 -3.489 -12.721 1.00 1.94 H new ATOM 0 HH11 ARG A 34 9.464 -6.185 -11.247 1.00 2.65 H new ATOM 0 HH12 ARG A 34 9.427 -7.170 -12.713 1.00 2.65 H new ATOM 0 HH21 ARG A 34 7.648 -4.776 -14.611 1.00 3.76 H new ATOM 0 HH22 ARG A 34 8.402 -6.374 -14.612 1.00 3.76 H new ATOM 506 N PHE A 35 7.647 -2.279 -5.842 1.00 0.35 N ATOM 507 CA PHE A 35 8.008 -2.462 -4.450 1.00 0.41 C ATOM 508 C PHE A 35 9.361 -3.139 -4.331 1.00 0.48 C ATOM 509 O PHE A 35 10.138 -2.836 -3.428 1.00 0.54 O ATOM 510 CB PHE A 35 6.943 -3.219 -3.680 1.00 0.41 C ATOM 511 CG PHE A 35 5.665 -2.456 -3.509 1.00 0.39 C ATOM 512 CD1 PHE A 35 5.629 -1.325 -2.711 1.00 0.40 C ATOM 513 CD2 PHE A 35 4.497 -2.884 -4.111 1.00 0.42 C ATOM 514 CE1 PHE A 35 4.453 -0.636 -2.518 1.00 0.44 C ATOM 515 CE2 PHE A 35 3.318 -2.195 -3.924 1.00 0.46 C ATOM 516 CZ PHE A 35 3.295 -1.072 -3.125 1.00 0.46 C ATOM 0 H PHE A 35 6.840 -2.822 -6.150 1.00 0.35 H new ATOM 0 HA PHE A 35 8.080 -1.473 -3.998 1.00 0.41 H new ATOM 0 HB2 PHE A 35 6.730 -4.155 -4.196 1.00 0.41 H new ATOM 0 HB3 PHE A 35 7.334 -3.479 -2.697 1.00 0.41 H new ATOM 0 HD1 PHE A 35 6.534 -0.979 -2.234 1.00 0.40 H new ATOM 0 HD2 PHE A 35 4.508 -3.766 -4.734 1.00 0.42 H new ATOM 0 HE1 PHE A 35 4.438 0.244 -1.892 1.00 0.44 H new ATOM 0 HE2 PHE A 35 2.412 -2.535 -4.404 1.00 0.46 H new ATOM 0 HZ PHE A 35 2.370 -0.534 -2.975 1.00 0.46 H new ATOM 526 N GLU A 36 9.648 -4.013 -5.278 1.00 0.56 N ATOM 527 CA GLU A 36 10.934 -4.692 -5.378 1.00 0.70 C ATOM 528 C GLU A 36 12.090 -3.691 -5.581 1.00 0.69 C ATOM 529 O GLU A 36 13.247 -3.991 -5.271 1.00 0.80 O ATOM 530 CB GLU A 36 10.921 -5.710 -6.529 1.00 0.88 C ATOM 531 CG GLU A 36 10.658 -5.092 -7.894 1.00 1.65 C ATOM 532 CD GLU A 36 10.804 -6.067 -9.026 1.00 2.01 C ATOM 533 OE1 GLU A 36 11.940 -6.368 -9.436 1.00 2.71 O ATOM 534 OE2 GLU A 36 9.776 -6.554 -9.516 1.00 2.26 O ATOM 0 H GLU A 36 8.989 -4.277 -6.010 1.00 0.56 H new ATOM 0 HA GLU A 36 11.098 -5.216 -4.437 1.00 0.70 H new ATOM 0 HB2 GLU A 36 11.880 -6.228 -6.554 1.00 0.88 H new ATOM 0 HB3 GLU A 36 10.158 -6.462 -6.328 1.00 0.88 H new ATOM 0 HG2 GLU A 36 9.650 -4.677 -7.909 1.00 1.65 H new ATOM 0 HG3 GLU A 36 11.347 -4.262 -8.048 1.00 1.65 H new ATOM 541 N ASP A 37 11.777 -2.505 -6.107 1.00 0.67 N ATOM 542 CA ASP A 37 12.798 -1.486 -6.352 1.00 0.76 C ATOM 543 C ASP A 37 13.050 -0.703 -5.097 1.00 0.72 C ATOM 544 O ASP A 37 14.153 -0.212 -4.868 1.00 0.87 O ATOM 545 CB ASP A 37 12.400 -0.489 -7.454 1.00 0.88 C ATOM 546 CG ASP A 37 12.134 -1.105 -8.798 1.00 1.13 C ATOM 547 OD1 ASP A 37 13.034 -1.764 -9.329 1.00 1.43 O ATOM 548 OD2 ASP A 37 10.996 -0.983 -9.323 1.00 1.61 O ATOM 0 H ASP A 37 10.831 -2.228 -6.370 1.00 0.67 H new ATOM 0 HA ASP A 37 13.690 -2.021 -6.677 1.00 0.76 H new ATOM 0 HB2 ASP A 37 11.507 0.047 -7.133 1.00 0.88 H new ATOM 0 HB3 ASP A 37 13.195 0.250 -7.560 1.00 0.88 H new ATOM 553 N ILE A 38 12.029 -0.574 -4.277 1.00 0.59 N ATOM 554 CA ILE A 38 12.140 0.212 -3.060 1.00 0.62 C ATOM 555 C ILE A 38 12.376 -0.649 -1.825 1.00 0.60 C ATOM 556 O ILE A 38 12.278 -0.177 -0.695 1.00 0.66 O ATOM 557 CB ILE A 38 10.939 1.178 -2.845 1.00 0.61 C ATOM 558 CG1 ILE A 38 9.604 0.406 -2.842 1.00 0.52 C ATOM 559 CG2 ILE A 38 10.940 2.260 -3.921 1.00 0.70 C ATOM 560 CD1 ILE A 38 8.380 1.269 -2.593 1.00 0.57 C ATOM 0 H ILE A 38 11.115 -1.000 -4.427 1.00 0.59 H new ATOM 0 HA ILE A 38 13.025 0.832 -3.202 1.00 0.62 H new ATOM 0 HB ILE A 38 11.047 1.655 -1.871 1.00 0.61 H new ATOM 0 HG12 ILE A 38 9.488 -0.099 -3.801 1.00 0.52 H new ATOM 0 HG13 ILE A 38 9.648 -0.369 -2.077 1.00 0.52 H new ATOM 0 HG21 ILE A 38 10.096 2.931 -3.763 1.00 0.70 H new ATOM 0 HG22 ILE A 38 11.870 2.827 -3.866 1.00 0.70 H new ATOM 0 HG23 ILE A 38 10.855 1.796 -4.904 1.00 0.70 H new ATOM 0 HD11 ILE A 38 7.486 0.645 -2.608 1.00 0.57 H new ATOM 0 HD12 ILE A 38 8.468 1.754 -1.621 1.00 0.57 H new ATOM 0 HD13 ILE A 38 8.306 2.028 -3.372 1.00 0.57 H new ATOM 572 N GLY A 39 12.746 -1.899 -2.054 1.00 0.57 N ATOM 573 CA GLY A 39 13.100 -2.799 -0.969 1.00 0.58 C ATOM 574 C GLY A 39 11.919 -3.187 -0.099 1.00 0.50 C ATOM 575 O GLY A 39 12.057 -3.349 1.122 1.00 0.57 O ATOM 0 H GLY A 39 12.809 -2.314 -2.984 1.00 0.57 H new ATOM 0 HA2 GLY A 39 13.546 -3.702 -1.386 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.860 -2.326 -0.347 1.00 0.58 H new ATOM 579 N TYR A 40 10.774 -3.313 -0.704 1.00 0.43 N ATOM 580 CA TYR A 40 9.578 -3.716 -0.006 1.00 0.41 C ATOM 581 C TYR A 40 9.252 -5.151 -0.287 1.00 0.45 C ATOM 582 O TYR A 40 9.451 -5.635 -1.408 1.00 0.67 O ATOM 583 CB TYR A 40 8.394 -2.819 -0.356 1.00 0.44 C ATOM 584 CG TYR A 40 8.232 -1.637 0.561 1.00 0.49 C ATOM 585 CD1 TYR A 40 9.160 -0.612 0.590 1.00 0.66 C ATOM 586 CD2 TYR A 40 7.136 -1.557 1.408 1.00 0.61 C ATOM 587 CE1 TYR A 40 9.008 0.459 1.438 1.00 0.88 C ATOM 588 CE2 TYR A 40 6.967 -0.493 2.259 1.00 0.86 C ATOM 589 CZ TYR A 40 7.913 0.520 2.273 1.00 0.98 C ATOM 590 OH TYR A 40 7.769 1.598 3.124 1.00 1.26 O ATOM 0 H TYR A 40 10.638 -3.139 -1.700 1.00 0.43 H new ATOM 0 HA TYR A 40 9.772 -3.609 1.061 1.00 0.41 H new ATOM 0 HB2 TYR A 40 8.513 -2.460 -1.378 1.00 0.44 H new ATOM 0 HB3 TYR A 40 7.481 -3.413 -0.331 1.00 0.44 H new ATOM 0 HD1 TYR A 40 10.018 -0.654 -0.064 1.00 0.66 H new ATOM 0 HD2 TYR A 40 6.401 -2.348 1.398 1.00 0.61 H new ATOM 0 HE1 TYR A 40 9.744 1.250 1.450 1.00 0.88 H new ATOM 0 HE2 TYR A 40 6.107 -0.446 2.910 1.00 0.86 H new ATOM 0 HH TYR A 40 7.221 1.337 3.893 1.00 1.26 H new ATOM 600 N ASP A 41 8.785 -5.835 0.723 1.00 0.48 N ATOM 601 CA ASP A 41 8.404 -7.226 0.588 1.00 0.59 C ATOM 602 C ASP A 41 6.925 -7.365 0.811 1.00 0.45 C ATOM 603 O ASP A 41 6.305 -6.521 1.468 1.00 0.39 O ATOM 604 CB ASP A 41 9.163 -8.144 1.551 1.00 0.85 C ATOM 605 CG ASP A 41 10.654 -8.158 1.342 1.00 1.50 C ATOM 606 OD1 ASP A 41 11.131 -8.803 0.388 1.00 2.11 O ATOM 607 OD2 ASP A 41 11.388 -7.553 2.161 1.00 2.01 O ATOM 0 H ASP A 41 8.656 -5.452 1.659 1.00 0.48 H new ATOM 0 HA ASP A 41 8.667 -7.538 -0.423 1.00 0.59 H new ATOM 0 HB2 ASP A 41 8.953 -7.832 2.574 1.00 0.85 H new ATOM 0 HB3 ASP A 41 8.782 -9.160 1.443 1.00 0.85 H new ATOM 612 N SER A 42 6.376 -8.430 0.305 1.00 0.45 N ATOM 613 CA SER A 42 4.955 -8.684 0.310 1.00 0.41 C ATOM 614 C SER A 42 4.274 -8.779 1.699 1.00 0.33 C ATOM 615 O SER A 42 3.120 -8.364 1.841 1.00 0.30 O ATOM 616 CB SER A 42 4.659 -9.859 -0.598 1.00 0.50 C ATOM 617 OG SER A 42 5.828 -10.769 -0.658 1.00 0.71 O ATOM 0 H SER A 42 6.917 -9.173 -0.138 1.00 0.45 H new ATOM 0 HA SER A 42 4.481 -7.787 -0.088 1.00 0.41 H new ATOM 0 HB2 SER A 42 3.787 -10.400 -0.232 1.00 0.50 H new ATOM 0 HB3 SER A 42 4.415 -9.502 -1.599 1.00 0.50 H new ATOM 622 N LEU A 43 4.948 -9.324 2.698 1.00 0.35 N ATOM 623 CA LEU A 43 4.379 -9.359 4.053 1.00 0.37 C ATOM 624 C LEU A 43 4.181 -7.935 4.572 1.00 0.33 C ATOM 625 O LEU A 43 3.121 -7.587 5.090 1.00 0.38 O ATOM 626 CB LEU A 43 5.258 -10.141 5.028 1.00 0.49 C ATOM 627 CG LEU A 43 4.671 -10.319 6.430 1.00 0.63 C ATOM 628 CD1 LEU A 43 3.474 -11.250 6.402 1.00 1.02 C ATOM 629 CD2 LEU A 43 5.717 -10.799 7.417 1.00 1.03 C ATOM 0 H LEU A 43 5.874 -9.744 2.610 1.00 0.35 H new ATOM 0 HA LEU A 43 3.419 -9.871 3.989 1.00 0.37 H new ATOM 0 HB2 LEU A 43 5.455 -11.126 4.606 1.00 0.49 H new ATOM 0 HB3 LEU A 43 6.219 -9.633 5.115 1.00 0.49 H new ATOM 0 HG LEU A 43 4.330 -9.341 6.771 1.00 0.63 H new ATOM 0 HD11 LEU A 43 3.075 -11.360 7.410 1.00 1.02 H new ATOM 0 HD12 LEU A 43 2.705 -10.834 5.751 1.00 1.02 H new ATOM 0 HD13 LEU A 43 3.781 -12.226 6.025 1.00 1.02 H new ATOM 0 HD21 LEU A 43 5.263 -10.914 8.401 1.00 1.03 H new ATOM 0 HD22 LEU A 43 6.115 -11.758 7.087 1.00 1.03 H new ATOM 0 HD23 LEU A 43 6.526 -10.070 7.473 1.00 1.03 H new ATOM 641 N ALA A 44 5.196 -7.104 4.404 1.00 0.33 N ATOM 642 CA ALA A 44 5.101 -5.706 4.786 1.00 0.37 C ATOM 643 C ALA A 44 4.017 -5.019 3.966 1.00 0.31 C ATOM 644 O ALA A 44 3.299 -4.151 4.464 1.00 0.35 O ATOM 645 CB ALA A 44 6.436 -5.006 4.606 1.00 0.46 C ATOM 0 H ALA A 44 6.095 -7.374 4.005 1.00 0.33 H new ATOM 0 HA ALA A 44 4.834 -5.648 5.841 1.00 0.37 H new ATOM 0 HB1 ALA A 44 6.341 -3.960 4.898 1.00 0.46 H new ATOM 0 HB2 ALA A 44 7.188 -5.490 5.230 1.00 0.46 H new ATOM 0 HB3 ALA A 44 6.739 -5.064 3.561 1.00 0.46 H new ATOM 651 N LEU A 45 3.882 -5.434 2.721 1.00 0.26 N ATOM 652 CA LEU A 45 2.859 -4.908 1.838 1.00 0.25 C ATOM 653 C LEU A 45 1.466 -5.245 2.331 1.00 0.28 C ATOM 654 O LEU A 45 0.581 -4.387 2.336 1.00 0.29 O ATOM 655 CB LEU A 45 3.044 -5.403 0.411 1.00 0.28 C ATOM 656 CG LEU A 45 4.288 -4.902 -0.275 1.00 0.34 C ATOM 657 CD1 LEU A 45 4.367 -5.435 -1.694 1.00 0.39 C ATOM 658 CD2 LEU A 45 4.290 -3.392 -0.253 1.00 0.40 C ATOM 0 H LEU A 45 4.477 -6.144 2.294 1.00 0.26 H new ATOM 0 HA LEU A 45 2.969 -3.824 1.842 1.00 0.25 H new ATOM 0 HB2 LEU A 45 3.064 -6.493 0.419 1.00 0.28 H new ATOM 0 HB3 LEU A 45 2.176 -5.105 -0.177 1.00 0.28 H new ATOM 0 HG LEU A 45 5.169 -5.263 0.255 1.00 0.34 H new ATOM 0 HD11 LEU A 45 5.272 -5.062 -2.173 1.00 0.39 H new ATOM 0 HD12 LEU A 45 4.390 -6.525 -1.673 1.00 0.39 H new ATOM 0 HD13 LEU A 45 3.495 -5.102 -2.257 1.00 0.39 H new ATOM 0 HD21 LEU A 45 5.188 -3.022 -0.748 1.00 0.40 H new ATOM 0 HD22 LEU A 45 3.408 -3.019 -0.775 1.00 0.40 H new ATOM 0 HD23 LEU A 45 4.275 -3.043 0.780 1.00 0.40 H new ATOM 670 N MET A 46 1.261 -6.471 2.777 1.00 0.34 N ATOM 671 CA MET A 46 -0.037 -6.840 3.282 1.00 0.44 C ATOM 672 C MET A 46 -0.319 -6.187 4.626 1.00 0.40 C ATOM 673 O MET A 46 -1.464 -5.896 4.939 1.00 0.45 O ATOM 674 CB MET A 46 -0.287 -8.372 3.279 1.00 0.71 C ATOM 675 CG MET A 46 0.615 -9.234 4.157 1.00 0.38 C ATOM 676 SD MET A 46 0.350 -9.021 5.942 1.00 1.64 S ATOM 677 CE MET A 46 -1.406 -9.341 6.088 1.00 2.26 C ATOM 0 H MET A 46 1.964 -7.210 2.798 1.00 0.34 H new ATOM 0 HA MET A 46 -0.769 -6.442 2.580 1.00 0.44 H new ATOM 0 HB2 MET A 46 -1.319 -8.545 3.584 1.00 0.71 H new ATOM 0 HB3 MET A 46 -0.195 -8.726 2.252 1.00 0.71 H new ATOM 0 HG2 MET A 46 0.457 -10.282 3.901 1.00 0.38 H new ATOM 0 HG3 MET A 46 1.655 -9.003 3.926 1.00 0.38 H new ATOM 0 HE1 MET A 46 -1.928 -8.410 6.308 1.00 2.26 H new ATOM 0 HE2 MET A 46 -1.780 -9.755 5.151 1.00 2.26 H new ATOM 0 HE3 MET A 46 -1.580 -10.054 6.894 1.00 2.26 H new ATOM 687 N GLU A 47 0.729 -5.919 5.414 1.00 0.40 N ATOM 688 CA GLU A 47 0.530 -5.242 6.687 1.00 0.46 C ATOM 689 C GLU A 47 0.196 -3.769 6.412 1.00 0.43 C ATOM 690 O GLU A 47 -0.524 -3.124 7.176 1.00 0.53 O ATOM 691 CB GLU A 47 1.744 -5.370 7.621 1.00 0.54 C ATOM 692 CG GLU A 47 1.366 -5.145 9.079 1.00 1.22 C ATOM 693 CD GLU A 47 2.522 -5.151 10.042 1.00 1.77 C ATOM 694 OE1 GLU A 47 3.061 -6.235 10.335 1.00 2.46 O ATOM 695 OE2 GLU A 47 2.854 -4.089 10.594 1.00 2.22 O ATOM 0 H GLU A 47 1.697 -6.156 5.195 1.00 0.40 H new ATOM 0 HA GLU A 47 -0.298 -5.722 7.208 1.00 0.46 H new ATOM 0 HB2 GLU A 47 2.185 -6.360 7.509 1.00 0.54 H new ATOM 0 HB3 GLU A 47 2.505 -4.647 7.328 1.00 0.54 H new ATOM 0 HG2 GLU A 47 0.848 -4.189 9.162 1.00 1.22 H new ATOM 0 HG3 GLU A 47 0.658 -5.918 9.379 1.00 1.22 H new ATOM 702 N THR A 48 0.735 -3.260 5.307 1.00 0.33 N ATOM 703 CA THR A 48 0.400 -1.941 4.785 1.00 0.33 C ATOM 704 C THR A 48 -1.097 -1.929 4.444 1.00 0.31 C ATOM 705 O THR A 48 -1.841 -1.045 4.879 1.00 0.36 O ATOM 706 CB THR A 48 1.229 -1.668 3.503 1.00 0.32 C ATOM 707 OG1 THR A 48 2.625 -1.640 3.820 1.00 0.37 O ATOM 708 CG2 THR A 48 0.825 -0.367 2.828 1.00 0.38 C ATOM 0 H THR A 48 1.424 -3.759 4.744 1.00 0.33 H new ATOM 0 HA THR A 48 0.625 -1.171 5.523 1.00 0.33 H new ATOM 0 HB THR A 48 1.026 -2.478 2.803 1.00 0.32 H new ATOM 0 HG1 THR A 48 2.987 -2.550 3.784 1.00 0.37 H new ATOM 0 HG21 THR A 48 1.432 -0.217 1.935 1.00 0.38 H new ATOM 0 HG22 THR A 48 -0.227 -0.414 2.548 1.00 0.38 H new ATOM 0 HG23 THR A 48 0.981 0.464 3.516 1.00 0.38 H new ATOM 716 N ALA A 49 -1.510 -2.913 3.652 1.00 0.29 N ATOM 717 CA ALA A 49 -2.905 -3.092 3.294 1.00 0.31 C ATOM 718 C ALA A 49 -3.787 -3.162 4.548 1.00 0.29 C ATOM 719 O ALA A 49 -4.727 -2.381 4.685 1.00 0.27 O ATOM 720 CB ALA A 49 -3.069 -4.345 2.448 1.00 0.35 C ATOM 0 H ALA A 49 -0.884 -3.607 3.242 1.00 0.29 H new ATOM 0 HA ALA A 49 -3.227 -2.231 2.708 1.00 0.31 H new ATOM 0 HB1 ALA A 49 -4.119 -4.471 2.184 1.00 0.35 H new ATOM 0 HB2 ALA A 49 -2.475 -4.250 1.539 1.00 0.35 H new ATOM 0 HB3 ALA A 49 -2.730 -5.213 3.014 1.00 0.35 H new ATOM 726 N ALA A 50 -3.426 -4.054 5.481 1.00 0.33 N ATOM 727 CA ALA A 50 -4.156 -4.258 6.746 1.00 0.37 C ATOM 728 C ALA A 50 -4.294 -2.964 7.538 1.00 0.33 C ATOM 729 O ALA A 50 -5.350 -2.695 8.139 1.00 0.34 O ATOM 730 CB ALA A 50 -3.469 -5.322 7.591 1.00 0.47 C ATOM 0 H ALA A 50 -2.612 -4.661 5.381 1.00 0.33 H new ATOM 0 HA ALA A 50 -5.160 -4.597 6.491 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -4.021 -5.460 8.521 1.00 0.47 H new ATOM 0 HB2 ALA A 50 -3.443 -6.263 7.041 1.00 0.47 H new ATOM 0 HB3 ALA A 50 -2.451 -5.006 7.817 1.00 0.47 H new ATOM 736 N ARG A 51 -3.235 -2.155 7.507 1.00 0.34 N ATOM 737 CA ARG A 51 -3.188 -0.856 8.176 1.00 0.36 C ATOM 738 C ARG A 51 -4.347 0.004 7.696 1.00 0.33 C ATOM 739 O ARG A 51 -5.074 0.597 8.482 1.00 0.42 O ATOM 740 CB ARG A 51 -1.857 -0.148 7.835 1.00 0.44 C ATOM 741 CG ARG A 51 -1.598 1.156 8.575 1.00 0.54 C ATOM 742 CD ARG A 51 -1.489 0.894 10.049 1.00 0.88 C ATOM 743 NE ARG A 51 -1.130 2.068 10.830 1.00 1.06 N ATOM 744 CZ ARG A 51 -1.156 2.091 12.174 1.00 1.91 C ATOM 745 NH1 ARG A 51 -1.596 1.031 12.866 1.00 2.92 N ATOM 746 NH2 ARG A 51 -0.735 3.161 12.819 1.00 2.00 N ATOM 0 H ARG A 51 -2.375 -2.387 7.010 1.00 0.34 H new ATOM 0 HA ARG A 51 -3.261 -1.002 9.254 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -1.037 -0.834 8.046 1.00 0.44 H new ATOM 0 HB3 ARG A 51 -1.837 0.053 6.764 1.00 0.44 H new ATOM 0 HG2 ARG A 51 -0.680 1.615 8.210 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -2.406 1.861 8.381 1.00 0.54 H new ATOM 0 HD2 ARG A 51 -2.441 0.506 10.411 1.00 0.88 H new ATOM 0 HD3 ARG A 51 -0.744 0.116 10.216 1.00 0.88 H new ATOM 0 HE ARG A 51 -0.845 2.913 10.335 1.00 1.06 H new ATOM 0 HH11 ARG A 51 -1.915 0.197 12.373 1.00 2.92 H new ATOM 0 HH12 ARG A 51 -1.612 1.058 13.886 1.00 2.92 H new ATOM 0 HH21 ARG A 51 -0.391 3.968 12.298 1.00 2.00 H new ATOM 0 HH22 ARG A 51 -0.753 3.182 13.839 1.00 2.00 H new ATOM 760 N LEU A 52 -4.537 0.016 6.402 1.00 0.28 N ATOM 761 CA LEU A 52 -5.558 0.823 5.791 1.00 0.30 C ATOM 762 C LEU A 52 -6.929 0.162 5.870 1.00 0.30 C ATOM 763 O LEU A 52 -7.945 0.864 5.992 1.00 0.37 O ATOM 764 CB LEU A 52 -5.167 1.185 4.363 1.00 0.31 C ATOM 765 CG LEU A 52 -3.884 2.021 4.252 1.00 0.35 C ATOM 766 CD1 LEU A 52 -3.486 2.225 2.811 1.00 0.41 C ATOM 767 CD2 LEU A 52 -4.056 3.367 4.949 1.00 0.40 C ATOM 0 H LEU A 52 -3.987 -0.534 5.743 1.00 0.28 H new ATOM 0 HA LEU A 52 -5.640 1.752 6.355 1.00 0.30 H new ATOM 0 HB2 LEU A 52 -5.039 0.267 3.790 1.00 0.31 H new ATOM 0 HB3 LEU A 52 -5.987 1.736 3.903 1.00 0.31 H new ATOM 0 HG LEU A 52 -3.086 1.469 4.749 1.00 0.35 H new ATOM 0 HD11 LEU A 52 -2.574 2.821 2.766 1.00 0.41 H new ATOM 0 HD12 LEU A 52 -3.311 1.257 2.341 1.00 0.41 H new ATOM 0 HD13 LEU A 52 -4.285 2.745 2.283 1.00 0.41 H new ATOM 0 HD21 LEU A 52 -3.136 3.944 4.859 1.00 0.40 H new ATOM 0 HD22 LEU A 52 -4.875 3.916 4.484 1.00 0.40 H new ATOM 0 HD23 LEU A 52 -4.280 3.205 6.003 1.00 0.40 H new ATOM 779 N GLU A 53 -6.964 -1.184 5.824 1.00 0.27 N ATOM 780 CA GLU A 53 -8.210 -1.930 5.972 1.00 0.30 C ATOM 781 C GLU A 53 -8.900 -1.535 7.256 1.00 0.33 C ATOM 782 O GLU A 53 -10.055 -1.118 7.253 1.00 0.35 O ATOM 783 CB GLU A 53 -7.983 -3.429 6.071 1.00 0.33 C ATOM 784 CG GLU A 53 -7.296 -4.088 4.927 1.00 0.37 C ATOM 785 CD GLU A 53 -7.346 -5.586 5.093 1.00 0.58 C ATOM 786 OE1 GLU A 53 -8.361 -6.195 4.733 1.00 0.71 O ATOM 787 OE2 GLU A 53 -6.415 -6.176 5.661 1.00 0.91 O ATOM 0 H GLU A 53 -6.140 -1.768 5.685 1.00 0.27 H new ATOM 0 HA GLU A 53 -8.803 -1.697 5.088 1.00 0.30 H new ATOM 0 HB2 GLU A 53 -7.402 -3.624 6.972 1.00 0.33 H new ATOM 0 HB3 GLU A 53 -8.952 -3.910 6.206 1.00 0.33 H new ATOM 0 HG2 GLU A 53 -7.774 -3.801 3.990 1.00 0.37 H new ATOM 0 HG3 GLU A 53 -6.260 -3.754 4.872 1.00 0.37 H new ATOM 794 N SER A 54 -8.133 -1.616 8.337 1.00 0.37 N ATOM 795 CA SER A 54 -8.598 -1.397 9.689 1.00 0.44 C ATOM 796 C SER A 54 -9.082 0.037 9.880 1.00 0.43 C ATOM 797 O SER A 54 -9.906 0.319 10.752 1.00 0.52 O ATOM 798 CB SER A 54 -7.451 -1.735 10.661 1.00 0.54 C ATOM 799 OG SER A 54 -7.843 -1.669 12.028 1.00 1.44 O ATOM 0 H SER A 54 -7.140 -1.843 8.288 1.00 0.37 H new ATOM 0 HA SER A 54 -9.450 -2.045 9.893 1.00 0.44 H new ATOM 0 HB2 SER A 54 -7.081 -2.737 10.443 1.00 0.54 H new ATOM 0 HB3 SER A 54 -6.624 -1.045 10.492 1.00 0.54 H new ATOM 0 HG SER A 54 -7.079 -1.894 12.599 1.00 1.44 H new ATOM 805 N ARG A 55 -8.579 0.923 9.065 1.00 0.44 N ATOM 806 CA ARG A 55 -8.916 2.291 9.145 1.00 0.50 C ATOM 807 C ARG A 55 -10.193 2.618 8.375 1.00 0.50 C ATOM 808 O ARG A 55 -11.142 3.167 8.938 1.00 0.62 O ATOM 809 CB ARG A 55 -7.764 3.124 8.623 1.00 0.59 C ATOM 810 CG ARG A 55 -6.529 3.133 9.510 1.00 0.97 C ATOM 811 CD ARG A 55 -5.478 4.076 8.960 1.00 1.13 C ATOM 812 NE ARG A 55 -6.014 5.435 8.819 1.00 1.24 N ATOM 813 CZ ARG A 55 -5.484 6.404 8.081 1.00 1.64 C ATOM 814 NH1 ARG A 55 -4.312 6.235 7.489 1.00 1.93 N ATOM 815 NH2 ARG A 55 -6.117 7.562 7.968 1.00 2.25 N ATOM 0 H ARG A 55 -7.917 0.698 8.323 1.00 0.44 H new ATOM 0 HA ARG A 55 -9.104 2.528 10.192 1.00 0.50 H new ATOM 0 HB2 ARG A 55 -7.483 2.753 7.637 1.00 0.59 H new ATOM 0 HB3 ARG A 55 -8.107 4.150 8.491 1.00 0.59 H new ATOM 0 HG2 ARG A 55 -6.804 3.437 10.520 1.00 0.97 H new ATOM 0 HG3 ARG A 55 -6.119 2.126 9.580 1.00 0.97 H new ATOM 0 HD2 ARG A 55 -4.613 4.089 9.623 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -5.132 3.715 7.991 1.00 1.13 H new ATOM 0 HE ARG A 55 -6.868 5.654 9.332 1.00 1.24 H new ATOM 0 HH11 ARG A 55 -3.808 5.355 7.598 1.00 1.93 H new ATOM 0 HH12 ARG A 55 -3.913 6.985 6.924 1.00 1.93 H new ATOM 0 HH21 ARG A 55 -7.006 7.706 8.446 1.00 2.25 H new ATOM 0 HH22 ARG A 55 -5.715 8.310 7.403 1.00 2.25 H new ATOM 829 N TYR A 56 -10.228 2.256 7.102 1.00 0.42 N ATOM 830 CA TYR A 56 -11.323 2.663 6.235 1.00 0.44 C ATOM 831 C TYR A 56 -12.473 1.670 6.174 1.00 0.43 C ATOM 832 O TYR A 56 -13.564 2.016 5.726 1.00 0.52 O ATOM 833 CB TYR A 56 -10.796 3.006 4.843 1.00 0.44 C ATOM 834 CG TYR A 56 -9.807 4.147 4.875 1.00 0.49 C ATOM 835 CD1 TYR A 56 -10.239 5.461 4.822 1.00 0.62 C ATOM 836 CD2 TYR A 56 -8.447 3.909 4.998 1.00 0.48 C ATOM 837 CE1 TYR A 56 -9.343 6.504 4.885 1.00 0.71 C ATOM 838 CE2 TYR A 56 -7.546 4.942 5.071 1.00 0.55 C ATOM 839 CZ TYR A 56 -7.998 6.242 5.009 1.00 0.69 C ATOM 840 OH TYR A 56 -7.113 7.290 5.095 1.00 0.77 O ATOM 0 H TYR A 56 -9.515 1.685 6.648 1.00 0.42 H new ATOM 0 HA TYR A 56 -11.754 3.558 6.684 1.00 0.44 H new ATOM 0 HB2 TYR A 56 -10.320 2.127 4.409 1.00 0.44 H new ATOM 0 HB3 TYR A 56 -11.631 3.269 4.194 1.00 0.44 H new ATOM 0 HD1 TYR A 56 -11.294 5.671 4.730 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -8.089 2.891 5.037 1.00 0.48 H new ATOM 0 HE1 TYR A 56 -9.694 7.524 4.837 1.00 0.71 H new ATOM 0 HE2 TYR A 56 -6.491 4.737 5.176 1.00 0.55 H new ATOM 0 HH TYR A 56 -6.593 7.348 4.266 1.00 0.77 H new ATOM 850 N GLY A 57 -12.254 0.464 6.622 1.00 0.38 N ATOM 851 CA GLY A 57 -13.325 -0.508 6.623 1.00 0.41 C ATOM 852 C GLY A 57 -13.388 -1.316 5.346 1.00 0.39 C ATOM 853 O GLY A 57 -14.467 -1.622 4.837 1.00 0.51 O ATOM 0 H GLY A 57 -11.362 0.130 6.986 1.00 0.38 H new ATOM 0 HA2 GLY A 57 -13.195 -1.184 7.468 1.00 0.41 H new ATOM 0 HA3 GLY A 57 -14.275 0.006 6.769 1.00 0.41 H new ATOM 857 N VAL A 58 -12.242 -1.672 4.829 1.00 0.34 N ATOM 858 CA VAL A 58 -12.184 -2.464 3.619 1.00 0.36 C ATOM 859 C VAL A 58 -11.652 -3.857 3.926 1.00 0.39 C ATOM 860 O VAL A 58 -11.310 -4.144 5.075 1.00 0.42 O ATOM 861 CB VAL A 58 -11.396 -1.786 2.452 1.00 0.36 C ATOM 862 CG1 VAL A 58 -12.042 -0.462 2.075 1.00 0.41 C ATOM 863 CG2 VAL A 58 -9.936 -1.566 2.814 1.00 0.34 C ATOM 0 H VAL A 58 -11.333 -1.428 5.223 1.00 0.34 H new ATOM 0 HA VAL A 58 -13.207 -2.547 3.253 1.00 0.36 H new ATOM 0 HB VAL A 58 -11.432 -2.461 1.597 1.00 0.36 H new ATOM 0 HG11 VAL A 58 -11.481 -0.002 1.261 1.00 0.41 H new ATOM 0 HG12 VAL A 58 -13.069 -0.636 1.755 1.00 0.41 H new ATOM 0 HG13 VAL A 58 -12.039 0.203 2.938 1.00 0.41 H new ATOM 0 HG21 VAL A 58 -9.421 -1.093 1.978 1.00 0.34 H new ATOM 0 HG22 VAL A 58 -9.872 -0.922 3.691 1.00 0.34 H new ATOM 0 HG23 VAL A 58 -9.467 -2.525 3.033 1.00 0.34 H new ATOM 873 N SER A 59 -11.610 -4.724 2.945 1.00 0.43 N ATOM 874 CA SER A 59 -11.128 -6.069 3.143 1.00 0.49 C ATOM 875 C SER A 59 -10.275 -6.505 1.954 1.00 0.45 C ATOM 876 O SER A 59 -10.765 -6.657 0.836 1.00 0.56 O ATOM 877 CB SER A 59 -12.309 -7.004 3.364 1.00 0.67 C ATOM 878 OG SER A 59 -13.074 -6.567 4.488 1.00 1.48 O ATOM 0 H SER A 59 -11.907 -4.519 1.991 1.00 0.43 H new ATOM 0 HA SER A 59 -10.494 -6.107 4.029 1.00 0.49 H new ATOM 0 HB2 SER A 59 -12.937 -7.027 2.473 1.00 0.67 H new ATOM 0 HB3 SER A 59 -11.953 -8.021 3.529 1.00 0.67 H new ATOM 0 HG SER A 59 -13.833 -7.173 4.623 1.00 1.48 H new ATOM 884 N ILE A 60 -9.009 -6.657 2.196 1.00 0.39 N ATOM 885 CA ILE A 60 -8.047 -6.985 1.174 1.00 0.43 C ATOM 886 C ILE A 60 -7.513 -8.399 1.376 1.00 0.35 C ATOM 887 O ILE A 60 -6.982 -8.712 2.437 1.00 0.42 O ATOM 888 CB ILE A 60 -6.870 -5.989 1.229 1.00 0.58 C ATOM 889 CG1 ILE A 60 -7.395 -4.562 1.069 1.00 0.75 C ATOM 890 CG2 ILE A 60 -5.831 -6.311 0.156 1.00 0.71 C ATOM 891 CD1 ILE A 60 -6.355 -3.507 1.284 1.00 1.01 C ATOM 0 H ILE A 60 -8.602 -6.556 3.126 1.00 0.39 H new ATOM 0 HA ILE A 60 -8.540 -6.925 0.204 1.00 0.43 H new ATOM 0 HB ILE A 60 -6.380 -6.078 2.198 1.00 0.58 H new ATOM 0 HG12 ILE A 60 -7.812 -4.449 0.069 1.00 0.75 H new ATOM 0 HG13 ILE A 60 -8.211 -4.404 1.775 1.00 0.75 H new ATOM 0 HG21 ILE A 60 -5.012 -5.594 0.216 1.00 0.71 H new ATOM 0 HG22 ILE A 60 -5.445 -7.318 0.314 1.00 0.71 H new ATOM 0 HG23 ILE A 60 -6.294 -6.251 -0.829 1.00 0.71 H new ATOM 0 HD11 ILE A 60 -6.803 -2.522 1.153 1.00 1.01 H new ATOM 0 HD12 ILE A 60 -5.954 -3.592 2.294 1.00 1.01 H new ATOM 0 HD13 ILE A 60 -5.549 -3.638 0.561 1.00 1.01 H new ATOM 903 N PRO A 61 -7.684 -9.279 0.382 1.00 0.43 N ATOM 904 CA PRO A 61 -7.149 -10.639 0.437 1.00 0.50 C ATOM 905 C PRO A 61 -5.619 -10.634 0.573 1.00 0.46 C ATOM 906 O PRO A 61 -4.908 -9.885 -0.138 1.00 0.40 O ATOM 907 CB PRO A 61 -7.569 -11.247 -0.904 1.00 0.63 C ATOM 908 CG PRO A 61 -8.721 -10.416 -1.348 1.00 0.74 C ATOM 909 CD PRO A 61 -8.424 -9.032 -0.867 1.00 0.63 C ATOM 0 HA PRO A 61 -7.520 -11.198 1.296 1.00 0.50 H new ATOM 0 HB2 PRO A 61 -6.754 -11.214 -1.627 1.00 0.63 H new ATOM 0 HB3 PRO A 61 -7.854 -12.293 -0.793 1.00 0.63 H new ATOM 0 HG2 PRO A 61 -8.827 -10.440 -2.433 1.00 0.74 H new ATOM 0 HG3 PRO A 61 -9.656 -10.785 -0.928 1.00 0.74 H new ATOM 0 HD2 PRO A 61 -7.828 -8.471 -1.587 1.00 0.63 H new ATOM 0 HD3 PRO A 61 -9.335 -8.459 -0.692 1.00 0.63 H new ATOM 917 N ASP A 62 -5.137 -11.477 1.460 1.00 0.61 N ATOM 918 CA ASP A 62 -3.711 -11.579 1.829 1.00 0.72 C ATOM 919 C ASP A 62 -2.865 -11.882 0.590 1.00 0.66 C ATOM 920 O ASP A 62 -1.846 -11.234 0.333 1.00 0.67 O ATOM 921 CB ASP A 62 -3.551 -12.708 2.865 1.00 1.04 C ATOM 922 CG ASP A 62 -2.248 -12.678 3.645 1.00 1.22 C ATOM 923 OD1 ASP A 62 -1.237 -13.223 3.147 1.00 1.74 O ATOM 924 OD2 ASP A 62 -2.182 -12.064 4.725 1.00 1.73 O ATOM 0 H ASP A 62 -5.728 -12.135 1.967 1.00 0.61 H new ATOM 0 HA ASP A 62 -3.372 -10.634 2.253 1.00 0.72 H new ATOM 0 HB2 ASP A 62 -4.381 -12.656 3.570 1.00 1.04 H new ATOM 0 HB3 ASP A 62 -3.629 -13.666 2.352 1.00 1.04 H new ATOM 929 N ASP A 63 -3.370 -12.798 -0.228 1.00 0.68 N ATOM 930 CA ASP A 63 -2.690 -13.252 -1.450 1.00 0.73 C ATOM 931 C ASP A 63 -2.696 -12.190 -2.537 1.00 0.63 C ATOM 932 O ASP A 63 -1.963 -12.295 -3.508 1.00 0.78 O ATOM 933 CB ASP A 63 -3.329 -14.533 -2.010 1.00 0.92 C ATOM 934 CG ASP A 63 -3.104 -15.770 -1.173 1.00 1.41 C ATOM 935 OD1 ASP A 63 -3.899 -16.021 -0.230 1.00 2.17 O ATOM 936 OD2 ASP A 63 -2.097 -16.499 -1.409 1.00 1.81 O ATOM 0 H ASP A 63 -4.268 -13.254 -0.067 1.00 0.68 H new ATOM 0 HA ASP A 63 -1.659 -13.456 -1.160 1.00 0.73 H new ATOM 0 HB2 ASP A 63 -4.402 -14.372 -2.114 1.00 0.92 H new ATOM 0 HB3 ASP A 63 -2.935 -14.712 -3.011 1.00 0.92 H new ATOM 941 N VAL A 64 -3.550 -11.199 -2.406 1.00 0.48 N ATOM 942 CA VAL A 64 -3.609 -10.126 -3.378 1.00 0.44 C ATOM 943 C VAL A 64 -2.620 -9.042 -2.982 1.00 0.38 C ATOM 944 O VAL A 64 -1.834 -8.571 -3.801 1.00 0.41 O ATOM 945 CB VAL A 64 -5.041 -9.530 -3.516 1.00 0.50 C ATOM 946 CG1 VAL A 64 -5.054 -8.379 -4.512 1.00 0.57 C ATOM 947 CG2 VAL A 64 -6.017 -10.598 -3.974 1.00 0.58 C ATOM 0 H VAL A 64 -4.214 -11.112 -1.636 1.00 0.48 H new ATOM 0 HA VAL A 64 -3.345 -10.537 -4.352 1.00 0.44 H new ATOM 0 HB VAL A 64 -5.343 -9.157 -2.537 1.00 0.50 H new ATOM 0 HG11 VAL A 64 -6.065 -7.978 -4.592 1.00 0.57 H new ATOM 0 HG12 VAL A 64 -4.379 -7.595 -4.170 1.00 0.57 H new ATOM 0 HG13 VAL A 64 -4.728 -8.739 -5.488 1.00 0.57 H new ATOM 0 HG21 VAL A 64 -7.013 -10.165 -4.066 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -5.701 -10.989 -4.941 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -6.039 -11.408 -3.245 1.00 0.58 H new ATOM 957 N ALA A 65 -2.647 -8.681 -1.702 1.00 0.36 N ATOM 958 CA ALA A 65 -1.776 -7.640 -1.152 1.00 0.36 C ATOM 959 C ALA A 65 -0.305 -8.011 -1.285 1.00 0.38 C ATOM 960 O ALA A 65 0.556 -7.145 -1.374 1.00 0.46 O ATOM 961 CB ALA A 65 -2.123 -7.386 0.298 1.00 0.42 C ATOM 0 H ALA A 65 -3.273 -9.101 -1.014 1.00 0.36 H new ATOM 0 HA ALA A 65 -1.940 -6.728 -1.727 1.00 0.36 H new ATOM 0 HB1 ALA A 65 -1.470 -6.610 0.698 1.00 0.42 H new ATOM 0 HB2 ALA A 65 -3.161 -7.060 0.372 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -1.989 -8.304 0.870 1.00 0.42 H new ATOM 967 N GLY A 66 -0.031 -9.294 -1.310 1.00 0.39 N ATOM 968 CA GLY A 66 1.320 -9.746 -1.481 1.00 0.46 C ATOM 969 C GLY A 66 1.612 -10.146 -2.898 1.00 0.48 C ATOM 970 O GLY A 66 2.583 -10.843 -3.166 1.00 0.77 O ATOM 0 H GLY A 66 -0.725 -10.036 -1.214 1.00 0.39 H new ATOM 0 HA2 GLY A 66 2.006 -8.954 -1.181 1.00 0.46 H new ATOM 0 HA3 GLY A 66 1.503 -10.594 -0.821 1.00 0.46 H new ATOM 974 N ARG A 67 0.775 -9.720 -3.805 1.00 0.36 N ATOM 975 CA ARG A 67 0.950 -10.026 -5.188 1.00 0.41 C ATOM 976 C ARG A 67 0.806 -8.738 -6.014 1.00 0.37 C ATOM 977 O ARG A 67 0.486 -8.746 -7.204 1.00 0.47 O ATOM 978 CB ARG A 67 -0.057 -11.095 -5.578 1.00 0.55 C ATOM 979 CG ARG A 67 0.073 -11.626 -6.980 1.00 1.14 C ATOM 980 CD ARG A 67 -0.937 -12.720 -7.232 1.00 1.95 C ATOM 981 NE ARG A 67 -2.277 -12.343 -6.756 1.00 2.92 N ATOM 982 CZ ARG A 67 -3.319 -12.011 -7.541 1.00 4.03 C ATOM 983 NH1 ARG A 67 -3.143 -11.816 -8.843 1.00 4.35 N ATOM 984 NH2 ARG A 67 -4.536 -11.888 -7.014 1.00 5.04 N ATOM 0 H ARG A 67 -0.046 -9.151 -3.600 1.00 0.36 H new ATOM 0 HA ARG A 67 1.946 -10.421 -5.386 1.00 0.41 H new ATOM 0 HB2 ARG A 67 0.036 -11.929 -4.882 1.00 0.55 H new ATOM 0 HB3 ARG A 67 -1.060 -10.687 -5.454 1.00 0.55 H new ATOM 0 HG2 ARG A 67 -0.074 -10.817 -7.696 1.00 1.14 H new ATOM 0 HG3 ARG A 67 1.081 -12.011 -7.136 1.00 1.14 H new ATOM 0 HD2 ARG A 67 -0.978 -12.939 -8.299 1.00 1.95 H new ATOM 0 HD3 ARG A 67 -0.617 -13.634 -6.731 1.00 1.95 H new ATOM 0 HE ARG A 67 -2.429 -12.332 -5.747 1.00 2.92 H new ATOM 0 HH11 ARG A 67 -2.215 -11.918 -9.253 1.00 4.35 H new ATOM 0 HH12 ARG A 67 -3.936 -11.565 -9.433 1.00 4.35 H new ATOM 0 HH21 ARG A 67 -4.678 -12.045 -6.016 1.00 5.04 H new ATOM 0 HH22 ARG A 67 -5.326 -11.636 -7.608 1.00 5.04 H new ATOM 998 N VAL A 68 1.076 -7.634 -5.384 1.00 0.37 N ATOM 999 CA VAL A 68 1.057 -6.376 -6.080 1.00 0.38 C ATOM 1000 C VAL A 68 2.424 -6.097 -6.695 1.00 0.42 C ATOM 1001 O VAL A 68 3.391 -6.817 -6.415 1.00 0.75 O ATOM 1002 CB VAL A 68 0.549 -5.192 -5.218 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.955 -5.307 -5.007 1.00 0.42 C ATOM 1004 CG2 VAL A 68 1.247 -5.190 -3.873 1.00 0.43 C ATOM 0 H VAL A 68 1.312 -7.575 -4.393 1.00 0.37 H new ATOM 0 HA VAL A 68 0.324 -6.466 -6.882 1.00 0.38 H new ATOM 0 HB VAL A 68 0.770 -4.261 -5.740 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.302 -4.471 -4.400 1.00 0.42 H new ATOM 0 HG12 VAL A 68 -1.460 -5.289 -5.973 1.00 0.42 H new ATOM 0 HG13 VAL A 68 -1.180 -6.244 -4.497 1.00 0.42 H new ATOM 0 HG21 VAL A 68 0.883 -4.354 -3.275 1.00 0.43 H new ATOM 0 HG22 VAL A 68 1.039 -6.125 -3.354 1.00 0.43 H new ATOM 0 HG23 VAL A 68 2.322 -5.089 -4.021 1.00 0.43 H new ATOM 1014 N ASP A 69 2.532 -5.068 -7.483 1.00 0.35 N ATOM 1015 CA ASP A 69 3.776 -4.812 -8.207 1.00 0.42 C ATOM 1016 C ASP A 69 4.267 -3.414 -7.949 1.00 0.33 C ATOM 1017 O ASP A 69 5.290 -3.204 -7.293 1.00 0.34 O ATOM 1018 CB ASP A 69 3.556 -5.059 -9.710 1.00 0.62 C ATOM 1019 CG ASP A 69 4.775 -4.800 -10.570 1.00 1.22 C ATOM 1020 OD1 ASP A 69 5.788 -5.492 -10.406 1.00 1.32 O ATOM 1021 OD2 ASP A 69 4.714 -3.919 -11.461 1.00 2.03 O ATOM 0 H ASP A 69 1.790 -4.389 -7.651 1.00 0.35 H new ATOM 0 HA ASP A 69 4.545 -5.497 -7.850 1.00 0.42 H new ATOM 0 HB2 ASP A 69 3.238 -6.091 -9.854 1.00 0.62 H new ATOM 0 HB3 ASP A 69 2.741 -4.423 -10.055 1.00 0.62 H new ATOM 1026 N THR A 70 3.530 -2.472 -8.421 1.00 0.30 N ATOM 1027 CA THR A 70 3.852 -1.100 -8.242 1.00 0.28 C ATOM 1028 C THR A 70 3.010 -0.557 -7.082 1.00 0.26 C ATOM 1029 O THR A 70 1.966 -1.152 -6.749 1.00 0.27 O ATOM 1030 CB THR A 70 3.496 -0.332 -9.537 1.00 0.34 C ATOM 1031 OG1 THR A 70 2.127 -0.556 -9.831 1.00 0.44 O ATOM 1032 CG2 THR A 70 4.328 -0.810 -10.717 1.00 0.35 C ATOM 0 H THR A 70 2.673 -2.635 -8.950 1.00 0.30 H new ATOM 0 HA THR A 70 4.913 -0.979 -8.024 1.00 0.28 H new ATOM 0 HB THR A 70 3.702 0.726 -9.377 1.00 0.34 H new ATOM 0 HG1 THR A 70 2.036 -0.847 -10.762 1.00 0.44 H new ATOM 0 HG21 THR A 70 4.051 -0.248 -11.609 1.00 0.35 H new ATOM 0 HG22 THR A 70 5.385 -0.653 -10.504 1.00 0.35 H new ATOM 0 HG23 THR A 70 4.145 -1.871 -10.885 1.00 0.35 H new ATOM 1040 N PRO A 71 3.447 0.525 -6.393 1.00 0.26 N ATOM 1041 CA PRO A 71 2.626 1.189 -5.390 1.00 0.26 C ATOM 1042 C PRO A 71 1.286 1.614 -5.967 1.00 0.24 C ATOM 1043 O PRO A 71 0.274 1.611 -5.259 1.00 0.25 O ATOM 1044 CB PRO A 71 3.459 2.399 -4.987 1.00 0.30 C ATOM 1045 CG PRO A 71 4.850 1.948 -5.210 1.00 0.32 C ATOM 1046 CD PRO A 71 4.790 1.116 -6.453 1.00 0.29 C ATOM 0 HA PRO A 71 2.386 0.541 -4.547 1.00 0.26 H new ATOM 0 HB2 PRO A 71 3.218 3.272 -5.593 1.00 0.30 H new ATOM 0 HB3 PRO A 71 3.288 2.676 -3.947 1.00 0.30 H new ATOM 0 HG2 PRO A 71 5.525 2.795 -5.334 1.00 0.32 H new ATOM 0 HG3 PRO A 71 5.218 1.368 -4.364 1.00 0.32 H new ATOM 0 HD2 PRO A 71 4.925 1.721 -7.350 1.00 0.29 H new ATOM 0 HD3 PRO A 71 5.567 0.351 -6.464 1.00 0.29 H new ATOM 1054 N ARG A 72 1.265 1.940 -7.269 1.00 0.24 N ATOM 1055 CA ARG A 72 -0.009 2.302 -7.909 1.00 0.27 C ATOM 1056 C ARG A 72 -0.993 1.125 -7.914 1.00 0.23 C ATOM 1057 O ARG A 72 -2.198 1.334 -7.852 1.00 0.27 O ATOM 1058 CB ARG A 72 0.149 2.886 -9.317 1.00 0.36 C ATOM 1059 CG ARG A 72 0.544 1.919 -10.405 1.00 0.53 C ATOM 1060 CD ARG A 72 0.547 2.589 -11.769 1.00 0.72 C ATOM 1061 NE ARG A 72 1.543 3.676 -11.881 1.00 0.79 N ATOM 1062 CZ ARG A 72 1.252 4.952 -12.214 1.00 1.57 C ATOM 1063 NH1 ARG A 72 -0.003 5.361 -12.245 1.00 2.55 N ATOM 1064 NH2 ARG A 72 2.226 5.828 -12.475 1.00 1.67 N ATOM 0 H ARG A 72 2.082 1.961 -7.880 1.00 0.24 H new ATOM 0 HA ARG A 72 -0.423 3.101 -7.294 1.00 0.27 H new ATOM 0 HB2 ARG A 72 -0.794 3.353 -9.601 1.00 0.36 H new ATOM 0 HB3 ARG A 72 0.897 3.678 -9.276 1.00 0.36 H new ATOM 0 HG2 ARG A 72 1.535 1.516 -10.194 1.00 0.53 H new ATOM 0 HG3 ARG A 72 -0.147 1.076 -10.413 1.00 0.53 H new ATOM 0 HD2 ARG A 72 0.749 1.840 -12.534 1.00 0.72 H new ATOM 0 HD3 ARG A 72 -0.445 2.992 -11.971 1.00 0.72 H new ATOM 0 HE ARG A 72 2.519 3.446 -11.694 1.00 0.79 H new ATOM 0 HH11 ARG A 72 -0.757 4.712 -12.017 1.00 2.55 H new ATOM 0 HH12 ARG A 72 -0.219 6.326 -12.497 1.00 2.55 H new ATOM 0 HH21 ARG A 72 3.202 5.536 -12.424 1.00 1.67 H new ATOM 0 HH22 ARG A 72 1.994 6.789 -12.725 1.00 1.67 H new ATOM 1078 N GLU A 73 -0.471 -0.106 -7.970 1.00 0.21 N ATOM 1079 CA GLU A 73 -1.324 -1.314 -7.897 1.00 0.24 C ATOM 1080 C GLU A 73 -1.979 -1.407 -6.535 1.00 0.21 C ATOM 1081 O GLU A 73 -3.175 -1.661 -6.423 1.00 0.24 O ATOM 1082 CB GLU A 73 -0.534 -2.616 -8.126 1.00 0.32 C ATOM 1083 CG GLU A 73 0.115 -2.752 -9.477 1.00 0.44 C ATOM 1084 CD GLU A 73 -0.863 -2.680 -10.614 1.00 1.27 C ATOM 1085 OE1 GLU A 73 -1.169 -1.569 -11.066 1.00 2.08 O ATOM 1086 OE2 GLU A 73 -1.310 -3.742 -11.102 1.00 1.49 O ATOM 0 H GLU A 73 0.526 -0.299 -8.065 1.00 0.21 H new ATOM 0 HA GLU A 73 -2.065 -1.211 -8.689 1.00 0.24 H new ATOM 0 HB2 GLU A 73 0.240 -2.690 -7.362 1.00 0.32 H new ATOM 0 HB3 GLU A 73 -1.208 -3.460 -7.980 1.00 0.32 H new ATOM 0 HG2 GLU A 73 0.859 -1.964 -9.596 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.647 -3.702 -9.523 1.00 0.44 H new ATOM 1093 N LEU A 74 -1.188 -1.175 -5.496 1.00 0.19 N ATOM 1094 CA LEU A 74 -1.677 -1.266 -4.128 1.00 0.21 C ATOM 1095 C LEU A 74 -2.692 -0.140 -3.906 1.00 0.19 C ATOM 1096 O LEU A 74 -3.742 -0.345 -3.285 1.00 0.20 O ATOM 1097 CB LEU A 74 -0.483 -1.190 -3.131 1.00 0.25 C ATOM 1098 CG LEU A 74 -0.689 -1.712 -1.671 1.00 0.33 C ATOM 1099 CD1 LEU A 74 -1.678 -0.878 -0.870 1.00 1.07 C ATOM 1100 CD2 LEU A 74 -1.115 -3.174 -1.675 1.00 0.88 C ATOM 0 H LEU A 74 -0.203 -0.922 -5.575 1.00 0.19 H new ATOM 0 HA LEU A 74 -2.173 -2.221 -3.953 1.00 0.21 H new ATOM 0 HB2 LEU A 74 0.347 -1.746 -3.567 1.00 0.25 H new ATOM 0 HB3 LEU A 74 -0.171 -0.148 -3.068 1.00 0.25 H new ATOM 0 HG LEU A 74 0.277 -1.617 -1.175 1.00 0.33 H new ATOM 0 HD11 LEU A 74 -1.775 -1.293 0.133 1.00 1.07 H new ATOM 0 HD12 LEU A 74 -1.319 0.149 -0.804 1.00 1.07 H new ATOM 0 HD13 LEU A 74 -2.649 -0.892 -1.364 1.00 1.07 H new ATOM 0 HD21 LEU A 74 -1.252 -3.516 -0.649 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.053 -3.278 -2.221 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.345 -3.776 -2.158 1.00 0.88 H new ATOM 1112 N LEU A 75 -2.394 1.031 -4.466 1.00 0.19 N ATOM 1113 CA LEU A 75 -3.292 2.159 -4.376 1.00 0.21 C ATOM 1114 C LEU A 75 -4.591 1.842 -5.101 1.00 0.20 C ATOM 1115 O LEU A 75 -5.647 2.018 -4.542 1.00 0.24 O ATOM 1116 CB LEU A 75 -2.660 3.443 -4.941 1.00 0.24 C ATOM 1117 CG LEU A 75 -3.492 4.722 -4.773 1.00 0.29 C ATOM 1118 CD1 LEU A 75 -3.804 4.962 -3.312 1.00 0.32 C ATOM 1119 CD2 LEU A 75 -2.756 5.918 -5.349 1.00 0.37 C ATOM 0 H LEU A 75 -1.535 1.214 -4.985 1.00 0.19 H new ATOM 0 HA LEU A 75 -3.500 2.339 -3.321 1.00 0.21 H new ATOM 0 HB2 LEU A 75 -1.694 3.594 -4.459 1.00 0.24 H new ATOM 0 HB3 LEU A 75 -2.466 3.294 -6.003 1.00 0.24 H new ATOM 0 HG LEU A 75 -4.428 4.593 -5.317 1.00 0.29 H new ATOM 0 HD11 LEU A 75 -4.394 5.873 -3.211 1.00 0.32 H new ATOM 0 HD12 LEU A 75 -4.369 4.118 -2.917 1.00 0.32 H new ATOM 0 HD13 LEU A 75 -2.874 5.069 -2.754 1.00 0.32 H new ATOM 0 HD21 LEU A 75 -3.362 6.815 -5.220 1.00 0.37 H new ATOM 0 HD22 LEU A 75 -1.806 6.045 -4.830 1.00 0.37 H new ATOM 0 HD23 LEU A 75 -2.571 5.755 -6.411 1.00 0.37 H new ATOM 1131 N ASP A 76 -4.479 1.324 -6.328 1.00 0.21 N ATOM 1132 CA ASP A 76 -5.634 0.941 -7.179 1.00 0.25 C ATOM 1133 C ASP A 76 -6.551 -0.024 -6.458 1.00 0.23 C ATOM 1134 O ASP A 76 -7.769 0.169 -6.425 1.00 0.25 O ATOM 1135 CB ASP A 76 -5.140 0.276 -8.476 1.00 0.34 C ATOM 1136 CG ASP A 76 -6.264 -0.190 -9.388 1.00 0.65 C ATOM 1137 OD1 ASP A 76 -6.782 -1.302 -9.182 1.00 1.07 O ATOM 1138 OD2 ASP A 76 -6.679 0.559 -10.297 1.00 0.72 O ATOM 0 H ASP A 76 -3.577 1.153 -6.773 1.00 0.21 H new ATOM 0 HA ASP A 76 -6.187 1.851 -7.411 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.511 0.981 -9.019 1.00 0.34 H new ATOM 0 HB3 ASP A 76 -4.513 -0.578 -8.220 1.00 0.34 H new ATOM 1143 N LEU A 77 -5.946 -1.031 -5.860 1.00 0.21 N ATOM 1144 CA LEU A 77 -6.642 -2.078 -5.133 1.00 0.23 C ATOM 1145 C LEU A 77 -7.560 -1.501 -4.052 1.00 0.26 C ATOM 1146 O LEU A 77 -8.741 -1.873 -3.952 1.00 0.31 O ATOM 1147 CB LEU A 77 -5.616 -3.031 -4.513 1.00 0.23 C ATOM 1148 CG LEU A 77 -6.161 -4.211 -3.710 1.00 0.30 C ATOM 1149 CD1 LEU A 77 -7.007 -5.125 -4.589 1.00 0.37 C ATOM 1150 CD2 LEU A 77 -5.012 -4.978 -3.081 1.00 0.32 C ATOM 0 H LEU A 77 -4.933 -1.148 -5.865 1.00 0.21 H new ATOM 0 HA LEU A 77 -7.273 -2.624 -5.834 1.00 0.23 H new ATOM 0 HB2 LEU A 77 -4.993 -3.426 -5.315 1.00 0.23 H new ATOM 0 HB3 LEU A 77 -4.965 -2.449 -3.861 1.00 0.23 H new ATOM 0 HG LEU A 77 -6.804 -3.828 -2.918 1.00 0.30 H new ATOM 0 HD11 LEU A 77 -7.383 -5.957 -3.993 1.00 0.37 H new ATOM 0 HD12 LEU A 77 -7.847 -4.562 -4.997 1.00 0.37 H new ATOM 0 HD13 LEU A 77 -6.397 -5.510 -5.406 1.00 0.37 H new ATOM 0 HD21 LEU A 77 -5.405 -5.819 -2.509 1.00 0.32 H new ATOM 0 HD22 LEU A 77 -4.351 -5.349 -3.864 1.00 0.32 H new ATOM 0 HD23 LEU A 77 -4.454 -4.318 -2.417 1.00 0.32 H new ATOM 1162 N ILE A 78 -7.037 -0.584 -3.257 1.00 0.26 N ATOM 1163 CA ILE A 78 -7.836 0.009 -2.205 1.00 0.29 C ATOM 1164 C ILE A 78 -8.687 1.156 -2.761 1.00 0.29 C ATOM 1165 O ILE A 78 -9.759 1.431 -2.267 1.00 0.37 O ATOM 1166 CB ILE A 78 -6.983 0.513 -1.008 1.00 0.31 C ATOM 1167 CG1 ILE A 78 -6.019 -0.586 -0.538 1.00 0.31 C ATOM 1168 CG2 ILE A 78 -7.893 0.948 0.149 1.00 0.35 C ATOM 1169 CD1 ILE A 78 -5.202 -0.224 0.693 1.00 0.34 C ATOM 0 H ILE A 78 -6.079 -0.240 -3.319 1.00 0.26 H new ATOM 0 HA ILE A 78 -8.485 -0.780 -1.825 1.00 0.29 H new ATOM 0 HB ILE A 78 -6.399 1.373 -1.337 1.00 0.31 H new ATOM 0 HG12 ILE A 78 -6.592 -1.488 -0.325 1.00 0.31 H new ATOM 0 HG13 ILE A 78 -5.337 -0.827 -1.353 1.00 0.31 H new ATOM 0 HG21 ILE A 78 -7.282 1.299 0.981 1.00 0.35 H new ATOM 0 HG22 ILE A 78 -8.547 1.753 -0.185 1.00 0.35 H new ATOM 0 HG23 ILE A 78 -8.497 0.101 0.475 1.00 0.35 H new ATOM 0 HD11 ILE A 78 -4.549 -1.057 0.954 1.00 0.34 H new ATOM 0 HD12 ILE A 78 -4.598 0.658 0.482 1.00 0.34 H new ATOM 0 HD13 ILE A 78 -5.873 -0.014 1.526 1.00 0.34 H new ATOM 1181 N ASN A 79 -8.216 1.771 -3.826 1.00 0.27 N ATOM 1182 CA ASN A 79 -8.897 2.911 -4.471 1.00 0.32 C ATOM 1183 C ASN A 79 -10.257 2.456 -4.969 1.00 0.31 C ATOM 1184 O ASN A 79 -11.264 3.147 -4.802 1.00 0.37 O ATOM 1185 CB ASN A 79 -8.076 3.409 -5.665 1.00 0.44 C ATOM 1186 CG ASN A 79 -8.130 4.906 -5.864 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -9.024 5.432 -6.512 1.00 1.53 O ATOM 1188 ND2 ASN A 79 -7.137 5.592 -5.340 1.00 0.89 N ATOM 0 H ASN A 79 -7.344 1.504 -4.284 1.00 0.27 H new ATOM 0 HA ASN A 79 -9.006 3.718 -3.747 1.00 0.32 H new ATOM 0 HB2 ASN A 79 -7.037 3.108 -5.530 1.00 0.44 H new ATOM 0 HB3 ASN A 79 -8.435 2.919 -6.570 1.00 0.44 H new ATOM 0 HD21 ASN A 79 -7.092 6.603 -5.468 1.00 0.89 H new ATOM 0 HD22 ASN A 79 -6.412 5.113 -4.806 1.00 0.89 H new ATOM 1195 N GLY A 80 -10.274 1.271 -5.559 1.00 0.32 N ATOM 1196 CA GLY A 80 -11.509 0.682 -6.020 1.00 0.39 C ATOM 1197 C GLY A 80 -12.359 0.216 -4.861 1.00 0.42 C ATOM 1198 O GLY A 80 -13.583 0.341 -4.876 1.00 0.47 O ATOM 0 H GLY A 80 -9.444 0.703 -5.727 1.00 0.32 H new ATOM 0 HA2 GLY A 80 -12.064 1.411 -6.611 1.00 0.39 H new ATOM 0 HA3 GLY A 80 -11.290 -0.161 -6.676 1.00 0.39 H new ATOM 1202 N ALA A 81 -11.701 -0.292 -3.829 1.00 0.44 N ATOM 1203 CA ALA A 81 -12.379 -0.768 -2.632 1.00 0.51 C ATOM 1204 C ALA A 81 -13.049 0.383 -1.897 1.00 0.52 C ATOM 1205 O ALA A 81 -14.027 0.195 -1.216 1.00 0.65 O ATOM 1206 CB ALA A 81 -11.400 -1.478 -1.712 1.00 0.56 C ATOM 0 H ALA A 81 -10.686 -0.386 -3.798 1.00 0.44 H new ATOM 0 HA ALA A 81 -13.149 -1.477 -2.938 1.00 0.51 H new ATOM 0 HB1 ALA A 81 -11.924 -1.827 -0.822 1.00 0.56 H new ATOM 0 HB2 ALA A 81 -10.963 -2.330 -2.233 1.00 0.56 H new ATOM 0 HB3 ALA A 81 -10.609 -0.787 -1.419 1.00 0.56 H new ATOM 1212 N LEU A 82 -12.518 1.573 -2.069 1.00 0.46 N ATOM 1213 CA LEU A 82 -13.047 2.769 -1.442 1.00 0.54 C ATOM 1214 C LEU A 82 -14.210 3.360 -2.218 1.00 0.62 C ATOM 1215 O LEU A 82 -14.824 4.329 -1.785 1.00 0.84 O ATOM 1216 CB LEU A 82 -11.945 3.800 -1.228 1.00 0.55 C ATOM 1217 CG LEU A 82 -10.880 3.419 -0.206 1.00 0.58 C ATOM 1218 CD1 LEU A 82 -9.789 4.456 -0.174 1.00 1.24 C ATOM 1219 CD2 LEU A 82 -11.499 3.257 1.172 1.00 1.03 C ATOM 0 H LEU A 82 -11.699 1.742 -2.653 1.00 0.46 H new ATOM 0 HA LEU A 82 -13.437 2.476 -0.467 1.00 0.54 H new ATOM 0 HB2 LEU A 82 -11.456 3.987 -2.184 1.00 0.55 H new ATOM 0 HB3 LEU A 82 -12.404 4.738 -0.916 1.00 0.55 H new ATOM 0 HG LEU A 82 -10.443 2.465 -0.502 1.00 0.58 H new ATOM 0 HD11 LEU A 82 -9.036 4.170 0.561 1.00 1.24 H new ATOM 0 HD12 LEU A 82 -9.327 4.528 -1.158 1.00 1.24 H new ATOM 0 HD13 LEU A 82 -10.213 5.422 0.099 1.00 1.24 H new ATOM 0 HD21 LEU A 82 -10.724 2.985 1.889 1.00 1.03 H new ATOM 0 HD22 LEU A 82 -11.961 4.196 1.476 1.00 1.03 H new ATOM 0 HD23 LEU A 82 -12.256 2.473 1.141 1.00 1.03 H new ATOM 1231 N ALA A 83 -14.510 2.796 -3.366 1.00 0.53 N ATOM 1232 CA ALA A 83 -15.677 3.223 -4.106 1.00 0.66 C ATOM 1233 C ALA A 83 -16.908 2.699 -3.392 1.00 0.86 C ATOM 1234 O ALA A 83 -17.872 3.425 -3.157 1.00 1.05 O ATOM 1235 CB ALA A 83 -15.626 2.711 -5.530 1.00 0.64 C ATOM 0 H ALA A 83 -13.970 2.050 -3.804 1.00 0.53 H new ATOM 0 HA ALA A 83 -15.709 4.312 -4.153 1.00 0.66 H new ATOM 0 HB1 ALA A 83 -16.513 3.044 -6.068 1.00 0.64 H new ATOM 0 HB2 ALA A 83 -14.735 3.098 -6.024 1.00 0.64 H new ATOM 0 HB3 ALA A 83 -15.593 1.622 -5.524 1.00 0.64 H new ATOM 1241 N GLU A 84 -16.814 1.442 -3.011 1.00 0.92 N ATOM 1242 CA GLU A 84 -17.852 0.732 -2.276 1.00 1.18 C ATOM 1243 C GLU A 84 -17.658 0.912 -0.761 1.00 1.28 C ATOM 1244 O GLU A 84 -18.616 0.884 0.010 1.00 1.63 O ATOM 1245 CB GLU A 84 -17.815 -0.757 -2.659 1.00 1.30 C ATOM 1246 CG GLU A 84 -16.404 -1.343 -2.676 1.00 1.61 C ATOM 1247 CD GLU A 84 -16.364 -2.819 -2.900 1.00 2.08 C ATOM 1248 OE1 GLU A 84 -16.682 -3.264 -4.018 1.00 2.42 O ATOM 1249 OE2 GLU A 84 -16.002 -3.570 -1.976 1.00 2.66 O ATOM 0 H GLU A 84 -15.995 0.867 -3.207 1.00 0.92 H new ATOM 0 HA GLU A 84 -18.827 1.143 -2.538 1.00 1.18 H new ATOM 0 HB2 GLU A 84 -18.427 -1.321 -1.955 1.00 1.30 H new ATOM 0 HB3 GLU A 84 -18.265 -0.883 -3.644 1.00 1.30 H new ATOM 0 HG2 GLU A 84 -15.826 -0.851 -3.458 1.00 1.61 H new ATOM 0 HG3 GLU A 84 -15.915 -1.116 -1.728 1.00 1.61 H new ATOM 1256 N ALA A 85 -16.402 1.085 -0.369 1.00 1.13 N ATOM 1257 CA ALA A 85 -15.956 1.306 1.002 1.00 1.33 C ATOM 1258 C ALA A 85 -16.462 0.243 1.984 1.00 1.71 C ATOM 1259 O ALA A 85 -15.998 -0.904 1.959 1.00 2.30 O ATOM 1260 CB ALA A 85 -16.225 2.735 1.471 1.00 1.30 C ATOM 0 H ALA A 85 -15.627 1.075 -1.032 1.00 1.13 H new ATOM 0 HA ALA A 85 -14.873 1.185 0.992 1.00 1.33 H new ATOM 0 HB1 ALA A 85 -15.876 2.853 2.497 1.00 1.30 H new ATOM 0 HB2 ALA A 85 -15.696 3.436 0.825 1.00 1.30 H new ATOM 0 HB3 ALA A 85 -17.295 2.937 1.426 1.00 1.30 H new ATOM 1266 N ALA A 86 -17.435 0.591 2.772 1.00 2.12 N ATOM 1267 CA ALA A 86 -17.993 -0.270 3.756 1.00 2.78 C ATOM 1268 C ALA A 86 -19.445 0.048 3.820 1.00 3.16 C ATOM 1269 O ALA A 86 -20.270 -0.823 3.540 1.00 3.59 O ATOM 1270 CB ALA A 86 -17.333 -0.043 5.104 1.00 3.57 C ATOM 1271 OXT ALA A 86 -19.768 1.229 4.016 1.00 3.56 O ATOM 0 H ALA A 86 -17.872 1.512 2.742 1.00 2.12 H new ATOM 0 HA ALA A 86 -17.832 -1.317 3.498 1.00 2.78 H new ATOM 0 HB1 ALA A 86 -17.775 -0.712 5.843 1.00 3.57 H new ATOM 0 HB2 ALA A 86 -16.265 -0.245 5.025 1.00 3.57 H new ATOM 0 HB3 ALA A 86 -17.485 0.991 5.414 1.00 3.57 H new TER 1277 ALA A 86 HETATM 1278 P24 SXD A 87 6.030 -11.949 0.374 1.00 0.90 P HETATM 1279 O26 SXD A 87 6.348 -11.336 1.767 1.00 1.54 O HETATM 1280 O23 SXD A 87 7.097 -12.882 -0.248 1.00 1.52 O HETATM 1281 O27 SXD A 87 4.706 -12.807 0.423 1.00 1.03 O HETATM 1282 C28 SXD A 87 3.459 -12.265 0.984 1.00 0.94 C HETATM 1283 C29 SXD A 87 2.244 -13.145 0.643 1.00 1.31 C HETATM 1284 C30 SXD A 87 1.044 -12.436 1.198 1.00 1.48 C HETATM 1285 C31 SXD A 87 2.099 -13.265 -0.879 1.00 1.80 C HETATM 1286 C32 SXD A 87 2.405 -14.598 1.264 1.00 2.11 C HETATM 1287 O33 SXD A 87 3.457 -15.291 0.580 1.00 2.59 O HETATM 1288 C34 SXD A 87 1.166 -15.473 1.032 1.00 2.68 C HETATM 1289 O35 SXD A 87 1.235 -16.390 0.205 1.00 3.26 O HETATM 1290 N36 SXD A 87 0.071 -15.239 1.727 1.00 2.90 N HETATM 1291 C37 SXD A 87 -1.170 -16.013 1.591 1.00 3.68 C HETATM 1292 C38 SXD A 87 -1.552 -16.794 2.859 1.00 4.14 C HETATM 1293 C39 SXD A 87 -0.689 -18.040 3.130 1.00 4.26 C HETATM 1294 O40 SXD A 87 -0.982 -18.848 4.024 1.00 4.93 O HETATM 1295 N41 SXD A 87 0.365 -18.176 2.344 1.00 4.07 N HETATM 1296 C42 SXD A 87 1.327 -19.265 2.390 1.00 4.66 C HETATM 1297 C43 SXD A 87 2.676 -18.849 1.819 1.00 4.86 C HETATM 1298 S1 SXD A 87 3.614 -17.786 2.931 1.00 5.53 S HETATM 1299 C1 SXD A 87 4.004 -18.983 4.233 1.00 6.36 C HETATM 1300 C2 SXD A 87 4.745 -18.393 5.410 1.00 6.96 C HETATM 1301 C3 SXD A 87 5.143 -19.457 6.419 1.00 7.66 C HETATM 1302 O3 SXD A 87 6.080 -20.244 6.179 1.00 8.05 O HETATM 1303 C4 SXD A 87 4.344 -19.548 7.710 1.00 8.24 C HETATM 1304 C5 SXD A 87 3.473 -20.796 7.851 1.00 8.87 C HETATM 1305 O5 SXD A 87 2.231 -20.712 7.925 1.00 9.15 O HETATM 1306 C6 SXD A 87 4.151 -22.148 7.916 1.00 9.45 C HETATM 0 HO33 SXD A 87 4.163 -14.656 0.337 1.00 2.59 H new HETATM 0 HN41 SXD A 87 0.517 -17.452 1.642 1.00 4.07 H new HETATM 0 HN36 SXD A 87 0.086 -14.473 2.401 1.00 2.90 H new HETATM 0 H43A SXD A 87 3.262 -19.741 1.598 1.00 4.86 H new HETATM 0 H42A SXD A 87 1.454 -19.595 3.421 1.00 4.66 H new HETATM 0 H38A SXD A 87 -1.480 -16.125 3.717 1.00 4.14 H new HETATM 0 H37A SXD A 87 -1.984 -15.336 1.333 1.00 3.68 H new HETATM 0 H31B SXD A 87 1.958 -12.274 -1.310 1.00 1.80 H new HETATM 0 H31A SXD A 87 2.999 -13.717 -1.296 1.00 1.80 H new HETATM 0 H30B SXD A 87 1.155 -12.322 2.276 1.00 1.48 H new HETATM 0 H30A SXD A 87 0.957 -11.452 0.737 1.00 1.48 H new HETATM 0 H28A SXD A 87 3.554 -12.182 2.067 1.00 0.94 H new HETATM 0 H6B SXD A 87 4.725 -22.312 7.004 1.00 9.45 H new HETATM 0 H6A SXD A 87 4.820 -22.178 8.776 1.00 9.45 H new HETATM 0 H6 SXD A 87 3.397 -22.929 8.016 1.00 9.45 H new HETATM 0 H4A SXD A 87 5.037 -19.512 8.550 1.00 8.24 H new HETATM 0 H43 SXD A 87 2.519 -18.329 0.874 1.00 4.86 H new HETATM 0 H42 SXD A 87 0.941 -20.116 1.829 1.00 4.66 H new HETATM 0 H4 SXD A 87 3.705 -18.668 7.785 1.00 8.24 H new HETATM 0 H38 SXD A 87 -2.595 -17.101 2.780 1.00 4.14 H new HETATM 0 H37 SXD A 87 -1.063 -16.713 0.762 1.00 3.68 H new HETATM 0 H32 SXD A 87 2.588 -14.453 2.329 1.00 2.11 H new HETATM 0 H31 SXD A 87 1.237 -13.889 -1.114 1.00 1.80 H new HETATM 0 H30 SXD A 87 0.147 -13.017 0.985 1.00 1.48 H new HETATM 0 H2A SXD A 87 5.637 -17.877 5.056 1.00 6.96 H new HETATM 0 H28 SXD A 87 3.296 -11.258 0.600 1.00 0.94 H new HETATM 0 H2 SXD A 87 4.117 -17.647 5.897 1.00 6.96 H new HETATM 0 H1A SXD A 87 3.077 -19.432 4.589 1.00 6.36 H new HETATM 0 H1 SXD A 87 4.604 -19.787 3.805 1.00 6.36 H new