USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 651 hydrogens (22 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -178:sc= 0 (180deg=-0.00602) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.00526 USER MOD Single : A 6 THR OG1 : rot -85:sc= 1.61 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 92:sc= 1.76 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.103 USER MOD Single : A 40 TYR OH : rot -165:sc= -2.11! USER MOD Single : A 46 MET CE :methyl -123:sc= 0 (180deg=-1.22) USER MOD Single : A 48 THR OG1 : rot 68:sc= 0.162 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= -2.23! USER MOD Single : A 79 ASN :FLIP amide:sc= -1.75! C(o=-2.6!,f=-1.7!) USER MOD Single : A 87 SXM O33 : rot -4:sc= 1.2 USER MOD Single : A 87 SXM O3B : rot 178:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.312 -6.165 3.123 1.00 5.03 N ATOM 2 CA MET A 1 -20.211 -6.254 1.669 1.00 4.76 C ATOM 3 C MET A 1 -19.418 -5.084 1.131 1.00 3.89 C ATOM 4 O MET A 1 -19.925 -3.959 1.041 1.00 4.03 O ATOM 5 CB MET A 1 -21.593 -6.330 0.995 1.00 5.45 C ATOM 6 CG MET A 1 -22.364 -7.597 1.310 1.00 5.99 C ATOM 7 SD MET A 1 -21.459 -9.084 0.827 1.00 6.77 S ATOM 8 CE MET A 1 -22.608 -10.363 1.336 1.00 7.41 C ATOM 0 H1 MET A 1 -20.829 -6.991 3.486 1.00 5.03 H new ATOM 0 H2 MET A 1 -19.358 -6.145 3.537 1.00 5.03 H new ATOM 0 H3 MET A 1 -20.821 -5.296 3.383 1.00 5.03 H new ATOM 0 HA MET A 1 -19.689 -7.181 1.430 1.00 4.76 H new ATOM 0 HB2 MET A 1 -22.185 -5.470 1.306 1.00 5.45 H new ATOM 0 HB3 MET A 1 -21.464 -6.254 -0.085 1.00 5.45 H new ATOM 0 HG2 MET A 1 -22.577 -7.634 2.378 1.00 5.99 H new ATOM 0 HG3 MET A 1 -23.324 -7.574 0.794 1.00 5.99 H new ATOM 0 HE1 MET A 1 -22.189 -11.342 1.103 1.00 7.41 H new ATOM 0 HE2 MET A 1 -22.783 -10.289 2.409 1.00 7.41 H new ATOM 0 HE3 MET A 1 -23.552 -10.236 0.805 1.00 7.41 H new ATOM 20 N ALA A 2 -18.181 -5.351 0.788 1.00 3.31 N ATOM 21 CA ALA A 2 -17.255 -4.371 0.278 1.00 2.65 C ATOM 22 C ALA A 2 -16.051 -5.095 -0.293 1.00 1.95 C ATOM 23 O ALA A 2 -15.365 -5.839 0.422 1.00 2.26 O ATOM 24 CB ALA A 2 -16.810 -3.417 1.383 1.00 3.04 C ATOM 0 H ALA A 2 -17.779 -6.286 0.859 1.00 3.31 H new ATOM 0 HA ALA A 2 -17.745 -3.782 -0.498 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -16.112 -2.687 0.974 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -17.679 -2.900 1.789 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.321 -3.982 2.176 1.00 3.04 H new ATOM 30 N THR A 3 -15.816 -4.925 -1.562 1.00 1.57 N ATOM 31 CA THR A 3 -14.690 -5.548 -2.194 1.00 1.53 C ATOM 32 C THR A 3 -13.446 -4.694 -1.894 1.00 1.16 C ATOM 33 O THR A 3 -13.280 -3.589 -2.441 1.00 1.58 O ATOM 34 CB THR A 3 -14.936 -5.581 -3.695 1.00 2.24 C ATOM 35 OG1 THR A 3 -16.341 -5.852 -3.946 1.00 2.68 O ATOM 36 CG2 THR A 3 -14.090 -6.658 -4.357 1.00 3.11 C ATOM 0 H THR A 3 -16.393 -4.357 -2.182 1.00 1.57 H new ATOM 0 HA THR A 3 -14.545 -6.564 -1.826 1.00 1.53 H new ATOM 0 HB THR A 3 -14.660 -4.614 -4.115 1.00 2.24 H new ATOM 0 HG1 THR A 3 -16.503 -5.872 -4.912 1.00 2.68 H new ATOM 0 HG21 THR A 3 -14.282 -6.663 -5.430 1.00 3.11 H new ATOM 0 HG22 THR A 3 -13.035 -6.453 -4.178 1.00 3.11 H new ATOM 0 HG23 THR A 3 -14.346 -7.631 -3.938 1.00 3.11 H new ATOM 44 N LEU A 4 -12.604 -5.184 -1.013 1.00 1.02 N ATOM 45 CA LEU A 4 -11.442 -4.439 -0.559 1.00 0.75 C ATOM 46 C LEU A 4 -10.199 -5.104 -1.040 1.00 0.71 C ATOM 47 O LEU A 4 -10.236 -6.210 -1.575 1.00 0.97 O ATOM 48 CB LEU A 4 -11.346 -4.437 0.977 1.00 0.70 C ATOM 49 CG LEU A 4 -12.569 -4.027 1.760 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.307 -4.132 3.243 1.00 1.20 C ATOM 51 CD2 LEU A 4 -13.042 -2.641 1.387 1.00 1.38 C ATOM 0 H LEU A 4 -12.701 -6.107 -0.589 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.545 -3.424 -0.943 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.066 -5.441 1.296 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.529 -3.773 1.260 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.372 -4.716 1.501 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.200 -3.833 3.792 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.054 -5.162 3.496 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.478 -3.478 3.513 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.924 -2.387 1.975 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -12.251 -1.920 1.590 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.293 -2.615 0.327 1.00 1.38 H new ATOM 63 N LEU A 5 -9.107 -4.440 -0.840 1.00 0.58 N ATOM 64 CA LEU A 5 -7.841 -5.047 -1.025 1.00 0.50 C ATOM 65 C LEU A 5 -7.606 -5.878 0.202 1.00 0.43 C ATOM 66 O LEU A 5 -7.760 -5.373 1.316 1.00 0.50 O ATOM 67 CB LEU A 5 -6.737 -3.984 -1.165 1.00 0.47 C ATOM 68 CG LEU A 5 -6.803 -3.128 -2.412 1.00 0.53 C ATOM 69 CD1 LEU A 5 -5.686 -2.107 -2.405 1.00 0.72 C ATOM 70 CD2 LEU A 5 -6.708 -4.001 -3.638 1.00 0.97 C ATOM 0 H LEU A 5 -9.073 -3.464 -0.545 1.00 0.58 H new ATOM 0 HA LEU A 5 -7.820 -5.647 -1.935 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.777 -3.329 -0.295 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -5.770 -4.486 -1.142 1.00 0.47 H new ATOM 0 HG LEU A 5 -7.756 -2.598 -2.429 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -5.744 -1.498 -3.307 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -5.783 -1.467 -1.528 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -4.725 -2.620 -2.375 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -6.756 -3.379 -4.532 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -5.764 -4.545 -3.625 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -7.536 -4.710 -3.645 1.00 0.97 H new ATOM 82 N THR A 6 -7.331 -7.132 0.032 1.00 0.40 N ATOM 83 CA THR A 6 -7.049 -7.963 1.162 1.00 0.44 C ATOM 84 C THR A 6 -5.587 -7.802 1.543 1.00 0.46 C ATOM 85 O THR A 6 -4.877 -6.962 0.960 1.00 0.49 O ATOM 86 CB THR A 6 -7.348 -9.442 0.861 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.545 -9.881 -0.254 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.822 -9.640 0.542 1.00 0.56 C ATOM 0 H THR A 6 -7.295 -7.602 -0.872 1.00 0.40 H new ATOM 0 HA THR A 6 -7.690 -7.655 1.988 1.00 0.44 H new ATOM 0 HB THR A 6 -7.103 -10.033 1.744 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.996 -9.650 -1.093 1.00 0.63 H new ATOM 0 HG21 THR A 6 -9.011 -10.693 0.332 1.00 0.56 H new ATOM 0 HG22 THR A 6 -9.424 -9.326 1.395 1.00 0.56 H new ATOM 0 HG23 THR A 6 -9.089 -9.043 -0.330 1.00 0.56 H new ATOM 96 N THR A 7 -5.104 -8.617 2.442 1.00 0.49 N ATOM 97 CA THR A 7 -3.719 -8.569 2.801 1.00 0.51 C ATOM 98 C THR A 7 -2.905 -9.205 1.674 1.00 0.46 C ATOM 99 O THR A 7 -1.756 -8.844 1.430 1.00 0.47 O ATOM 100 CB THR A 7 -3.487 -9.310 4.123 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.473 -8.855 5.064 1.00 1.09 O ATOM 102 CG2 THR A 7 -2.096 -9.016 4.671 1.00 0.92 C ATOM 0 H THR A 7 -5.652 -9.321 2.937 1.00 0.49 H new ATOM 0 HA THR A 7 -3.404 -7.535 2.940 1.00 0.51 H new ATOM 0 HB THR A 7 -3.569 -10.384 3.958 1.00 0.64 H new ATOM 0 HG1 THR A 7 -4.347 -9.317 5.919 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.954 -9.552 5.609 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.345 -9.340 3.950 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.993 -7.945 4.846 1.00 0.92 H new ATOM 110 N ASP A 8 -3.562 -10.078 0.929 1.00 0.51 N ATOM 111 CA ASP A 8 -2.947 -10.762 -0.184 1.00 0.54 C ATOM 112 C ASP A 8 -2.854 -9.817 -1.365 1.00 0.50 C ATOM 113 O ASP A 8 -1.808 -9.729 -2.029 1.00 0.52 O ATOM 114 CB ASP A 8 -3.758 -11.989 -0.566 1.00 0.69 C ATOM 115 CG ASP A 8 -3.092 -12.808 -1.636 1.00 1.24 C ATOM 116 OD1 ASP A 8 -2.272 -13.690 -1.315 1.00 1.37 O ATOM 117 OD2 ASP A 8 -3.349 -12.558 -2.824 1.00 2.13 O ATOM 0 H ASP A 8 -4.538 -10.329 1.083 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.947 -11.085 0.105 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -3.913 -12.608 0.318 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -4.743 -11.676 -0.912 1.00 0.69 H new ATOM 122 N ASP A 9 -3.952 -9.084 -1.603 1.00 0.50 N ATOM 123 CA ASP A 9 -4.003 -8.070 -2.672 1.00 0.55 C ATOM 124 C ASP A 9 -2.977 -7.005 -2.400 1.00 0.47 C ATOM 125 O ASP A 9 -2.263 -6.562 -3.313 1.00 0.49 O ATOM 126 CB ASP A 9 -5.381 -7.380 -2.787 1.00 0.69 C ATOM 127 CG ASP A 9 -6.511 -8.270 -3.241 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.636 -8.530 -4.459 1.00 1.24 O ATOM 129 OD2 ASP A 9 -7.327 -8.679 -2.393 1.00 1.94 O ATOM 0 H ASP A 9 -4.818 -9.173 -1.071 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.807 -8.595 -3.607 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.640 -6.958 -1.816 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.295 -6.546 -3.484 1.00 0.69 H new ATOM 134 N LEU A 10 -2.914 -6.592 -1.132 1.00 0.43 N ATOM 135 CA LEU A 10 -1.952 -5.610 -0.673 1.00 0.41 C ATOM 136 C LEU A 10 -0.547 -6.118 -0.928 1.00 0.37 C ATOM 137 O LEU A 10 0.234 -5.451 -1.582 1.00 0.42 O ATOM 138 CB LEU A 10 -2.142 -5.336 0.825 1.00 0.44 C ATOM 139 CG LEU A 10 -1.200 -4.306 1.461 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.441 -2.915 0.890 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.351 -4.308 2.971 1.00 0.79 C ATOM 0 H LEU A 10 -3.535 -6.936 -0.399 1.00 0.43 H new ATOM 0 HA LEU A 10 -2.107 -4.680 -1.220 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.168 -5.002 0.983 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -2.028 -6.278 1.361 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.175 -4.589 1.220 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.759 -2.206 1.359 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.267 -2.928 -0.186 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.470 -2.614 1.087 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.675 -3.571 3.405 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.379 -4.057 3.234 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.108 -5.297 3.360 1.00 0.79 H new ATOM 153 N ARG A 11 -0.268 -7.327 -0.430 1.00 0.36 N ATOM 154 CA ARG A 11 1.031 -7.986 -0.566 1.00 0.37 C ATOM 155 C ARG A 11 1.529 -7.959 -2.003 1.00 0.37 C ATOM 156 O ARG A 11 2.545 -7.352 -2.282 1.00 0.37 O ATOM 157 CB ARG A 11 0.952 -9.441 -0.055 1.00 0.40 C ATOM 158 CG ARG A 11 2.241 -10.232 -0.210 1.00 0.50 C ATOM 159 CD ARG A 11 2.155 -11.609 0.438 1.00 0.59 C ATOM 160 NE ARG A 11 1.099 -12.460 -0.133 1.00 0.96 N ATOM 161 CZ ARG A 11 1.163 -13.809 -0.211 1.00 1.40 C ATOM 162 NH1 ARG A 11 2.272 -14.459 0.143 1.00 1.74 N ATOM 163 NH2 ARG A 11 0.127 -14.499 -0.666 1.00 2.00 N ATOM 0 H ARG A 11 -0.950 -7.882 0.087 1.00 0.36 H new ATOM 0 HA ARG A 11 1.746 -7.432 0.043 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.672 -9.429 0.998 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.156 -9.958 -0.590 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.470 -10.345 -1.270 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.064 -9.673 0.236 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.115 -12.113 0.330 1.00 0.59 H new ATOM 0 HD3 ARG A 11 1.976 -11.489 1.506 1.00 0.59 H new ATOM 0 HE ARG A 11 0.262 -12.002 -0.494 1.00 0.96 H new ATOM 0 HH11 ARG A 11 3.083 -13.939 0.477 1.00 1.74 H new ATOM 0 HH12 ARG A 11 2.309 -15.476 0.080 1.00 1.74 H new ATOM 0 HH21 ARG A 11 -0.721 -14.013 -0.958 1.00 2.00 H new ATOM 0 HH22 ARG A 11 0.177 -15.516 -0.724 1.00 2.00 H new ATOM 177 N ARG A 12 0.770 -8.560 -2.907 1.00 0.39 N ATOM 178 CA ARG A 12 1.172 -8.665 -4.311 1.00 0.42 C ATOM 179 C ARG A 12 1.448 -7.312 -4.951 1.00 0.42 C ATOM 180 O ARG A 12 2.526 -7.096 -5.505 1.00 0.49 O ATOM 181 CB ARG A 12 0.142 -9.452 -5.118 1.00 0.52 C ATOM 182 CG ARG A 12 0.134 -10.944 -4.813 1.00 1.15 C ATOM 183 CD ARG A 12 1.450 -11.605 -5.223 1.00 1.30 C ATOM 184 NE ARG A 12 1.716 -11.438 -6.657 1.00 1.59 N ATOM 185 CZ ARG A 12 2.759 -10.751 -7.156 1.00 2.08 C ATOM 186 NH1 ARG A 12 3.687 -10.286 -6.351 1.00 2.14 N ATOM 187 NH2 ARG A 12 2.900 -10.571 -8.457 1.00 2.82 N ATOM 0 H ARG A 12 -0.133 -8.986 -2.697 1.00 0.39 H new ATOM 0 HA ARG A 12 2.115 -9.212 -4.323 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.849 -9.045 -4.920 1.00 0.52 H new ATOM 0 HB3 ARG A 12 0.339 -9.309 -6.180 1.00 0.52 H new ATOM 0 HG2 ARG A 12 -0.036 -11.098 -3.747 1.00 1.15 H new ATOM 0 HG3 ARG A 12 -0.693 -11.420 -5.339 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.269 -11.173 -4.648 1.00 1.30 H new ATOM 0 HD3 ARG A 12 1.415 -12.667 -4.980 1.00 1.30 H new ATOM 0 HE ARG A 12 1.069 -11.870 -7.317 1.00 1.59 H new ATOM 0 HH11 ARG A 12 3.617 -10.446 -5.346 1.00 2.14 H new ATOM 0 HH12 ARG A 12 4.477 -9.765 -6.731 1.00 2.14 H new ATOM 0 HH21 ARG A 12 2.211 -10.956 -9.103 1.00 2.82 H new ATOM 0 HH22 ARG A 12 3.698 -10.047 -8.816 1.00 2.82 H new ATOM 201 N ALA A 13 0.516 -6.391 -4.803 1.00 0.41 N ATOM 202 CA ALA A 13 0.635 -5.080 -5.418 1.00 0.47 C ATOM 203 C ALA A 13 1.790 -4.273 -4.825 1.00 0.43 C ATOM 204 O ALA A 13 2.456 -3.509 -5.544 1.00 0.48 O ATOM 205 CB ALA A 13 -0.662 -4.321 -5.296 1.00 0.55 C ATOM 0 H ALA A 13 -0.337 -6.526 -4.260 1.00 0.41 H new ATOM 0 HA ALA A 13 0.856 -5.233 -6.474 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.555 -3.341 -5.762 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.456 -4.876 -5.795 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.913 -4.197 -4.243 1.00 0.55 H new ATOM 211 N LEU A 14 2.026 -4.453 -3.533 1.00 0.39 N ATOM 212 CA LEU A 14 3.092 -3.766 -2.820 1.00 0.40 C ATOM 213 C LEU A 14 4.443 -4.247 -3.345 1.00 0.39 C ATOM 214 O LEU A 14 5.337 -3.442 -3.636 1.00 0.46 O ATOM 215 CB LEU A 14 2.975 -4.050 -1.312 1.00 0.44 C ATOM 216 CG LEU A 14 3.864 -3.227 -0.386 1.00 0.43 C ATOM 217 CD1 LEU A 14 3.479 -1.759 -0.441 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.785 -3.752 1.037 1.00 0.70 C ATOM 0 H LEU A 14 1.479 -5.084 -2.947 1.00 0.39 H new ATOM 0 HA LEU A 14 3.008 -2.691 -2.982 1.00 0.40 H new ATOM 0 HB2 LEU A 14 1.938 -3.892 -1.016 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.196 -5.104 -1.147 1.00 0.44 H new ATOM 0 HG LEU A 14 4.895 -3.321 -0.727 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.125 -1.188 0.226 1.00 0.81 H new ATOM 0 HD12 LEU A 14 3.594 -1.391 -1.460 1.00 0.81 H new ATOM 0 HD13 LEU A 14 2.441 -1.643 -0.129 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.426 -3.152 1.682 1.00 0.70 H new ATOM 0 HD22 LEU A 14 2.756 -3.692 1.391 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.116 -4.790 1.061 1.00 0.70 H new ATOM 230 N VAL A 15 4.559 -5.562 -3.497 1.00 0.38 N ATOM 231 CA VAL A 15 5.761 -6.201 -4.023 1.00 0.44 C ATOM 232 C VAL A 15 6.039 -5.695 -5.437 1.00 0.47 C ATOM 233 O VAL A 15 7.147 -5.196 -5.728 1.00 0.54 O ATOM 234 CB VAL A 15 5.598 -7.752 -4.056 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.830 -8.418 -4.640 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.347 -8.294 -2.667 1.00 0.55 C ATOM 0 H VAL A 15 3.817 -6.219 -3.257 1.00 0.38 H new ATOM 0 HA VAL A 15 6.595 -5.949 -3.368 1.00 0.44 H new ATOM 0 HB VAL A 15 4.740 -7.977 -4.690 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.689 -9.499 -4.651 1.00 0.64 H new ATOM 0 HG12 VAL A 15 6.988 -8.062 -5.658 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.700 -8.172 -4.031 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.236 -9.377 -2.714 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.188 -8.043 -2.021 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.435 -7.853 -2.264 1.00 0.55 H new ATOM 246 N GLU A 16 5.040 -5.833 -6.309 1.00 0.48 N ATOM 247 CA GLU A 16 5.132 -5.418 -7.706 1.00 0.58 C ATOM 248 C GLU A 16 5.646 -3.996 -7.860 1.00 0.59 C ATOM 249 O GLU A 16 6.644 -3.762 -8.547 1.00 0.74 O ATOM 250 CB GLU A 16 3.772 -5.488 -8.387 1.00 0.69 C ATOM 251 CG GLU A 16 3.201 -6.869 -8.587 1.00 1.08 C ATOM 252 CD GLU A 16 1.843 -6.808 -9.223 1.00 1.37 C ATOM 253 OE1 GLU A 16 1.728 -6.363 -10.367 1.00 1.75 O ATOM 254 OE2 GLU A 16 0.869 -7.268 -8.599 1.00 1.79 O ATOM 0 H GLU A 16 4.138 -6.239 -6.062 1.00 0.48 H new ATOM 0 HA GLU A 16 5.836 -6.108 -8.171 1.00 0.58 H new ATOM 0 HB2 GLU A 16 3.063 -4.906 -7.798 1.00 0.69 H new ATOM 0 HB3 GLU A 16 3.851 -5.005 -9.361 1.00 0.69 H new ATOM 0 HG2 GLU A 16 3.873 -7.456 -9.213 1.00 1.08 H new ATOM 0 HG3 GLU A 16 3.133 -7.380 -7.627 1.00 1.08 H new ATOM 261 N SER A 17 5.012 -3.084 -7.164 1.00 0.55 N ATOM 262 CA SER A 17 5.251 -1.670 -7.345 1.00 0.62 C ATOM 263 C SER A 17 6.476 -1.168 -6.550 1.00 0.66 C ATOM 264 O SER A 17 6.878 -0.012 -6.693 1.00 0.81 O ATOM 265 CB SER A 17 3.992 -0.926 -6.928 1.00 0.66 C ATOM 266 OG SER A 17 2.819 -1.594 -7.435 1.00 1.19 O ATOM 0 H SER A 17 4.313 -3.301 -6.453 1.00 0.55 H new ATOM 0 HA SER A 17 5.480 -1.482 -8.394 1.00 0.62 H new ATOM 0 HB2 SER A 17 3.942 -0.865 -5.841 1.00 0.66 H new ATOM 0 HB3 SER A 17 4.026 0.097 -7.303 1.00 0.66 H new ATOM 0 HG SER A 17 2.490 -2.230 -6.766 1.00 1.19 H new ATOM 272 N ALA A 18 7.075 -2.058 -5.745 1.00 0.59 N ATOM 273 CA ALA A 18 8.248 -1.720 -4.921 1.00 0.69 C ATOM 274 C ALA A 18 9.439 -1.336 -5.778 1.00 0.94 C ATOM 275 O ALA A 18 10.300 -0.552 -5.359 1.00 1.31 O ATOM 276 CB ALA A 18 8.626 -2.881 -4.028 1.00 0.71 C ATOM 0 H ALA A 18 6.764 -3.025 -5.646 1.00 0.59 H new ATOM 0 HA ALA A 18 7.973 -0.863 -4.306 1.00 0.69 H new ATOM 0 HB1 ALA A 18 9.495 -2.611 -3.428 1.00 0.71 H new ATOM 0 HB2 ALA A 18 7.791 -3.121 -3.370 1.00 0.71 H new ATOM 0 HB3 ALA A 18 8.865 -3.749 -4.642 1.00 0.71 H new ATOM 282 N GLY A 19 9.517 -1.920 -6.945 1.00 0.84 N ATOM 283 CA GLY A 19 10.562 -1.583 -7.847 1.00 1.12 C ATOM 284 C GLY A 19 10.348 -2.179 -9.204 1.00 1.09 C ATOM 285 O GLY A 19 9.330 -1.930 -9.857 1.00 1.38 O ATOM 0 H GLY A 19 8.866 -2.629 -7.283 1.00 0.84 H new ATOM 0 HA2 GLY A 19 10.630 -0.499 -7.934 1.00 1.12 H new ATOM 0 HA3 GLY A 19 11.514 -1.930 -7.445 1.00 1.12 H new ATOM 289 N GLU A 20 11.261 -3.012 -9.600 1.00 1.07 N ATOM 290 CA GLU A 20 11.264 -3.588 -10.920 1.00 1.31 C ATOM 291 C GLU A 20 10.416 -4.853 -10.971 1.00 1.32 C ATOM 292 O GLU A 20 10.950 -5.963 -10.827 1.00 1.70 O ATOM 293 CB GLU A 20 12.698 -3.883 -11.339 1.00 1.70 C ATOM 294 CG GLU A 20 12.865 -4.384 -12.755 1.00 2.51 C ATOM 295 CD GLU A 20 14.295 -4.684 -13.054 1.00 3.05 C ATOM 296 OE1 GLU A 20 15.103 -3.741 -13.134 1.00 3.58 O ATOM 297 OE2 GLU A 20 14.654 -5.869 -13.177 1.00 3.30 O ATOM 0 H GLU A 20 12.037 -3.318 -9.012 1.00 1.07 H new ATOM 0 HA GLU A 20 10.825 -2.873 -11.616 1.00 1.31 H new ATOM 0 HB2 GLU A 20 13.288 -2.974 -11.220 1.00 1.70 H new ATOM 0 HB3 GLU A 20 13.114 -4.625 -10.657 1.00 1.70 H new ATOM 0 HG2 GLU A 20 12.264 -5.282 -12.899 1.00 2.51 H new ATOM 0 HG3 GLU A 20 12.493 -3.636 -13.455 1.00 2.51 H new ATOM 304 N THR A 21 9.094 -4.647 -11.081 1.00 1.59 N ATOM 305 CA THR A 21 8.077 -5.700 -11.202 1.00 1.78 C ATOM 306 C THR A 21 8.317 -6.836 -10.216 1.00 1.49 C ATOM 307 O THR A 21 8.949 -7.856 -10.543 1.00 1.79 O ATOM 308 CB THR A 21 7.984 -6.224 -12.640 1.00 2.25 C ATOM 309 OG1 THR A 21 7.919 -5.089 -13.532 1.00 2.61 O ATOM 310 CG2 THR A 21 6.708 -7.045 -12.810 1.00 2.75 C ATOM 0 H THR A 21 8.691 -3.710 -11.088 1.00 1.59 H new ATOM 0 HA THR A 21 7.117 -5.249 -10.949 1.00 1.78 H new ATOM 0 HB THR A 21 8.851 -6.847 -12.861 1.00 2.25 H new ATOM 0 HG1 THR A 21 7.861 -5.404 -14.458 1.00 2.61 H new ATOM 0 HG21 THR A 21 6.647 -7.415 -13.834 1.00 2.75 H new ATOM 0 HG22 THR A 21 6.723 -7.888 -12.120 1.00 2.75 H new ATOM 0 HG23 THR A 21 5.841 -6.419 -12.598 1.00 2.75 H new ATOM 318 N ASP A 22 7.894 -6.579 -8.999 1.00 1.18 N ATOM 319 CA ASP A 22 8.073 -7.461 -7.852 1.00 0.96 C ATOM 320 C ASP A 22 9.461 -7.285 -7.308 1.00 0.88 C ATOM 321 O ASP A 22 10.382 -8.042 -7.614 1.00 1.33 O ATOM 322 CB ASP A 22 7.726 -8.959 -8.097 1.00 1.20 C ATOM 323 CG ASP A 22 6.284 -9.187 -8.473 1.00 1.45 C ATOM 324 OD1 ASP A 22 5.366 -8.833 -7.680 1.00 1.65 O ATOM 325 OD2 ASP A 22 6.033 -9.650 -9.570 1.00 2.09 O ATOM 0 H ASP A 22 7.397 -5.720 -8.765 1.00 1.18 H new ATOM 0 HA ASP A 22 7.335 -7.155 -7.110 1.00 0.96 H new ATOM 0 HB2 ASP A 22 8.366 -9.347 -8.889 1.00 1.20 H new ATOM 0 HB3 ASP A 22 7.953 -9.529 -7.196 1.00 1.20 H new ATOM 330 N GLY A 23 9.614 -6.227 -6.555 1.00 0.62 N ATOM 331 CA GLY A 23 10.888 -5.872 -6.005 1.00 0.64 C ATOM 332 C GLY A 23 11.065 -6.471 -4.633 1.00 0.74 C ATOM 333 O GLY A 23 11.620 -7.569 -4.480 1.00 1.25 O ATOM 0 H GLY A 23 8.857 -5.590 -6.308 1.00 0.62 H new ATOM 0 HA2 GLY A 23 11.683 -6.220 -6.664 1.00 0.64 H new ATOM 0 HA3 GLY A 23 10.974 -4.787 -5.947 1.00 0.64 H new ATOM 337 N THR A 24 10.579 -5.769 -3.659 1.00 0.68 N ATOM 338 CA THR A 24 10.611 -6.188 -2.293 1.00 0.78 C ATOM 339 C THR A 24 9.389 -7.067 -2.026 1.00 0.70 C ATOM 340 O THR A 24 8.267 -6.585 -1.993 1.00 0.94 O ATOM 341 CB THR A 24 10.563 -4.927 -1.412 1.00 1.01 C ATOM 342 OG1 THR A 24 11.603 -4.029 -1.855 1.00 1.78 O ATOM 343 CG2 THR A 24 10.792 -5.275 0.056 1.00 0.96 C ATOM 0 H THR A 24 10.135 -4.861 -3.796 1.00 0.68 H new ATOM 0 HA THR A 24 11.514 -6.757 -2.072 1.00 0.78 H new ATOM 0 HB THR A 24 9.581 -4.463 -1.502 1.00 1.01 H new ATOM 0 HG1 THR A 24 11.589 -3.217 -1.307 1.00 1.78 H new ATOM 0 HG21 THR A 24 10.753 -4.366 0.656 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.017 -5.965 0.392 1.00 0.96 H new ATOM 0 HG23 THR A 24 11.769 -5.744 0.171 1.00 0.96 H new ATOM 351 N ASP A 25 9.606 -8.356 -1.955 1.00 0.63 N ATOM 352 CA ASP A 25 8.530 -9.304 -1.711 1.00 0.57 C ATOM 353 C ASP A 25 8.224 -9.424 -0.236 1.00 0.74 C ATOM 354 O ASP A 25 9.035 -9.928 0.531 1.00 1.73 O ATOM 355 CB ASP A 25 8.856 -10.678 -2.300 1.00 0.66 C ATOM 356 CG ASP A 25 7.892 -11.754 -1.848 1.00 1.34 C ATOM 357 OD1 ASP A 25 6.772 -11.841 -2.387 1.00 2.00 O ATOM 358 OD2 ASP A 25 8.257 -12.535 -0.954 1.00 1.86 O ATOM 0 H ASP A 25 10.526 -8.784 -2.063 1.00 0.63 H new ATOM 0 HA ASP A 25 7.642 -8.919 -2.212 1.00 0.57 H new ATOM 0 HB2 ASP A 25 8.839 -10.615 -3.388 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.869 -10.960 -2.013 1.00 0.66 H new ATOM 363 N LEU A 26 7.064 -8.949 0.150 1.00 0.53 N ATOM 364 CA LEU A 26 6.608 -9.007 1.524 1.00 0.46 C ATOM 365 C LEU A 26 5.713 -10.202 1.738 1.00 0.60 C ATOM 366 O LEU A 26 4.518 -10.064 1.973 1.00 0.86 O ATOM 367 CB LEU A 26 5.861 -7.724 1.968 1.00 0.43 C ATOM 368 CG LEU A 26 6.679 -6.453 2.205 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.817 -6.717 3.164 1.00 0.71 C ATOM 370 CD2 LEU A 26 7.170 -5.837 0.913 1.00 0.79 C ATOM 0 H LEU A 26 6.401 -8.506 -0.486 1.00 0.53 H new ATOM 0 HA LEU A 26 7.505 -9.096 2.137 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.109 -7.499 1.212 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.327 -7.953 2.890 1.00 0.43 H new ATOM 0 HG LEU A 26 6.015 -5.720 2.663 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.384 -5.799 3.317 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.417 -7.059 4.118 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.472 -7.483 2.749 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.745 -4.938 1.134 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.802 -6.552 0.386 1.00 0.79 H new ATOM 0 HD23 LEU A 26 6.317 -5.577 0.287 1.00 0.79 H new ATOM 382 N SER A 27 6.259 -11.355 1.584 1.00 0.69 N ATOM 383 CA SER A 27 5.515 -12.544 1.821 1.00 0.87 C ATOM 384 C SER A 27 5.663 -12.927 3.285 1.00 0.86 C ATOM 385 O SER A 27 6.767 -13.265 3.751 1.00 1.38 O ATOM 386 CB SER A 27 5.972 -13.667 0.897 1.00 1.31 C ATOM 387 OG SER A 27 5.089 -14.773 0.960 1.00 1.77 O ATOM 0 H SER A 27 7.225 -11.503 1.293 1.00 0.69 H new ATOM 0 HA SER A 27 4.461 -12.369 1.603 1.00 0.87 H new ATOM 0 HB2 SER A 27 6.026 -13.299 -0.128 1.00 1.31 H new ATOM 0 HB3 SER A 27 6.977 -13.984 1.175 1.00 1.31 H new ATOM 0 HG SER A 27 5.404 -15.478 0.357 1.00 1.77 H new ATOM 393 N GLY A 28 4.586 -12.807 4.015 1.00 0.85 N ATOM 394 CA GLY A 28 4.585 -13.116 5.413 1.00 1.04 C ATOM 395 C GLY A 28 3.726 -12.138 6.159 1.00 0.98 C ATOM 396 O GLY A 28 2.864 -11.486 5.559 1.00 1.37 O ATOM 0 H GLY A 28 3.686 -12.492 3.653 1.00 0.85 H new ATOM 0 HA2 GLY A 28 4.215 -14.129 5.569 1.00 1.04 H new ATOM 0 HA3 GLY A 28 5.603 -13.086 5.800 1.00 1.04 H new ATOM 400 N ASP A 29 3.937 -12.019 7.432 1.00 0.88 N ATOM 401 CA ASP A 29 3.178 -11.094 8.242 1.00 0.85 C ATOM 402 C ASP A 29 3.944 -9.772 8.276 1.00 0.73 C ATOM 403 O ASP A 29 4.899 -9.616 9.026 1.00 0.93 O ATOM 404 CB ASP A 29 2.987 -11.677 9.646 1.00 1.08 C ATOM 405 CG ASP A 29 1.956 -10.947 10.453 1.00 1.69 C ATOM 406 OD1 ASP A 29 0.752 -11.168 10.225 1.00 2.39 O ATOM 407 OD2 ASP A 29 2.309 -10.179 11.346 1.00 2.15 O ATOM 0 H ASP A 29 4.636 -12.555 7.946 1.00 0.88 H new ATOM 0 HA ASP A 29 2.185 -10.923 7.826 1.00 0.85 H new ATOM 0 HB2 ASP A 29 2.698 -12.725 9.561 1.00 1.08 H new ATOM 0 HB3 ASP A 29 3.939 -11.651 10.176 1.00 1.08 H new ATOM 412 N PHE A 30 3.556 -8.855 7.415 1.00 0.56 N ATOM 413 CA PHE A 30 4.329 -7.623 7.177 1.00 0.50 C ATOM 414 C PHE A 30 3.572 -6.342 7.550 1.00 0.41 C ATOM 415 O PHE A 30 3.964 -5.259 7.159 1.00 0.40 O ATOM 416 CB PHE A 30 4.718 -7.564 5.679 1.00 0.50 C ATOM 417 CG PHE A 30 3.529 -7.493 4.719 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.816 -8.632 4.381 1.00 0.50 C ATOM 419 CD2 PHE A 30 3.130 -6.284 4.169 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.740 -8.571 3.521 1.00 0.53 C ATOM 421 CE2 PHE A 30 2.053 -6.219 3.309 1.00 0.45 C ATOM 422 CZ PHE A 30 1.359 -7.363 2.986 1.00 0.50 C ATOM 0 H PHE A 30 2.705 -8.928 6.857 1.00 0.56 H new ATOM 0 HA PHE A 30 5.207 -7.666 7.821 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.354 -6.694 5.515 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.313 -8.444 5.436 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.108 -9.584 4.798 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.669 -5.382 4.417 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.198 -9.470 3.268 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.754 -5.270 2.889 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.516 -7.312 2.313 1.00 0.50 H new ATOM 432 N LEU A 31 2.543 -6.449 8.333 1.00 0.43 N ATOM 433 CA LEU A 31 1.706 -5.293 8.626 1.00 0.44 C ATOM 434 C LEU A 31 2.297 -4.417 9.733 1.00 0.52 C ATOM 435 O LEU A 31 2.050 -3.215 9.775 1.00 0.66 O ATOM 436 CB LEU A 31 0.269 -5.713 9.001 1.00 0.52 C ATOM 437 CG LEU A 31 -0.573 -6.448 7.933 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.622 -5.673 6.626 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.118 -7.893 7.718 1.00 1.47 C ATOM 0 H LEU A 31 2.251 -7.315 8.786 1.00 0.43 H new ATOM 0 HA LEU A 31 1.671 -4.703 7.710 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.327 -6.354 9.880 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.275 -4.816 9.296 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.590 -6.499 8.322 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.223 -6.221 5.900 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.068 -4.694 6.800 1.00 0.88 H new ATOM 0 HD13 LEU A 31 0.389 -5.548 6.239 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -0.743 -8.362 6.958 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.921 -7.902 7.389 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.208 -8.446 8.653 1.00 1.47 H new ATOM 451 N ASP A 32 3.070 -5.025 10.619 1.00 0.60 N ATOM 452 CA ASP A 32 3.649 -4.305 11.768 1.00 0.84 C ATOM 453 C ASP A 32 4.962 -3.637 11.417 1.00 0.71 C ATOM 454 O ASP A 32 5.394 -2.717 12.111 1.00 0.85 O ATOM 455 CB ASP A 32 3.847 -5.216 13.016 1.00 1.20 C ATOM 456 CG ASP A 32 4.967 -6.246 12.889 1.00 1.57 C ATOM 457 OD1 ASP A 32 4.723 -7.350 12.374 1.00 2.21 O ATOM 458 OD2 ASP A 32 6.120 -5.948 13.276 1.00 2.05 O ATOM 0 H ASP A 32 3.317 -6.014 10.574 1.00 0.60 H new ATOM 0 HA ASP A 32 2.918 -3.537 12.023 1.00 0.84 H new ATOM 0 HB2 ASP A 32 4.051 -4.584 13.880 1.00 1.20 H new ATOM 0 HB3 ASP A 32 2.913 -5.740 13.217 1.00 1.20 H new ATOM 463 N LEU A 33 5.596 -4.084 10.354 1.00 0.55 N ATOM 464 CA LEU A 33 6.862 -3.511 9.959 1.00 0.52 C ATOM 465 C LEU A 33 6.669 -2.201 9.204 1.00 0.51 C ATOM 466 O LEU A 33 5.590 -1.943 8.662 1.00 0.77 O ATOM 467 CB LEU A 33 7.795 -4.553 9.264 1.00 0.60 C ATOM 468 CG LEU A 33 7.262 -5.269 8.030 1.00 0.84 C ATOM 469 CD1 LEU A 33 7.085 -4.279 6.936 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.203 -6.383 7.605 1.00 1.44 C ATOM 0 H LEU A 33 5.258 -4.836 9.753 1.00 0.55 H new ATOM 0 HA LEU A 33 7.410 -3.235 10.860 1.00 0.52 H new ATOM 0 HB2 LEU A 33 8.717 -4.043 8.984 1.00 0.60 H new ATOM 0 HB3 LEU A 33 8.061 -5.310 10.002 1.00 0.60 H new ATOM 0 HG LEU A 33 6.300 -5.725 8.263 1.00 0.84 H new ATOM 0 HD11 LEU A 33 6.704 -4.783 6.048 1.00 1.48 H new ATOM 0 HD12 LEU A 33 6.377 -3.512 7.250 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.044 -3.815 6.706 1.00 1.48 H new ATOM 0 HD21 LEU A 33 7.802 -6.881 6.722 1.00 1.44 H new ATOM 0 HD22 LEU A 33 9.182 -5.964 7.372 1.00 1.44 H new ATOM 0 HD23 LEU A 33 8.301 -7.105 8.415 1.00 1.44 H new ATOM 482 N ARG A 34 7.681 -1.377 9.185 1.00 0.35 N ATOM 483 CA ARG A 34 7.583 -0.097 8.534 1.00 0.37 C ATOM 484 C ARG A 34 8.119 -0.191 7.129 1.00 0.37 C ATOM 485 O ARG A 34 8.914 -1.094 6.806 1.00 0.49 O ATOM 486 CB ARG A 34 8.389 0.952 9.284 1.00 0.44 C ATOM 487 CG ARG A 34 7.934 1.250 10.688 1.00 0.53 C ATOM 488 CD ARG A 34 8.830 2.306 11.300 1.00 0.95 C ATOM 489 NE ARG A 34 8.322 2.804 12.576 1.00 1.56 N ATOM 490 CZ ARG A 34 8.428 4.065 12.986 1.00 2.31 C ATOM 491 NH1 ARG A 34 9.124 4.955 12.274 1.00 2.63 N ATOM 492 NH2 ARG A 34 7.837 4.430 14.115 1.00 3.28 N ATOM 0 H ARG A 34 8.586 -1.569 9.614 1.00 0.35 H new ATOM 0 HA ARG A 34 6.532 0.192 8.520 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.428 0.626 9.321 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.366 1.879 8.711 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.900 1.596 10.680 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.962 0.342 11.290 1.00 0.53 H new ATOM 0 HD2 ARG A 34 9.827 1.890 11.447 1.00 0.95 H new ATOM 0 HD3 ARG A 34 8.932 3.139 10.604 1.00 0.95 H new ATOM 0 HE ARG A 34 7.855 2.140 13.194 1.00 1.56 H new ATOM 0 HH11 ARG A 34 9.580 4.670 11.407 1.00 2.63 H new ATOM 0 HH12 ARG A 34 9.199 5.920 12.597 1.00 2.63 H new ATOM 0 HH21 ARG A 34 7.309 3.747 14.658 1.00 3.28 H new ATOM 0 HH22 ARG A 34 7.910 5.394 14.441 1.00 3.28 H new ATOM 506 N PHE A 35 7.730 0.746 6.302 1.00 0.32 N ATOM 507 CA PHE A 35 8.238 0.819 4.957 1.00 0.35 C ATOM 508 C PHE A 35 9.707 1.201 4.965 1.00 0.46 C ATOM 509 O PHE A 35 10.469 0.784 4.086 1.00 0.53 O ATOM 510 CB PHE A 35 7.432 1.775 4.081 1.00 0.33 C ATOM 511 CG PHE A 35 6.060 1.277 3.732 1.00 0.34 C ATOM 512 CD1 PHE A 35 5.906 0.152 2.943 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.934 1.927 4.182 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.655 -0.312 2.612 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.677 1.470 3.853 1.00 0.44 C ATOM 516 CZ PHE A 35 3.537 0.349 3.065 1.00 0.53 C ATOM 0 H PHE A 35 7.057 1.475 6.540 1.00 0.32 H new ATOM 0 HA PHE A 35 8.134 -0.173 4.518 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.340 2.732 4.595 1.00 0.33 H new ATOM 0 HB3 PHE A 35 7.985 1.960 3.160 1.00 0.33 H new ATOM 0 HD1 PHE A 35 6.780 -0.369 2.582 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.037 2.806 4.801 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.550 -1.194 1.997 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.802 1.990 4.213 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.552 -0.010 2.804 1.00 0.53 H new ATOM 526 N GLU A 36 10.116 1.965 5.971 1.00 0.59 N ATOM 527 CA GLU A 36 11.510 2.348 6.110 1.00 0.80 C ATOM 528 C GLU A 36 12.394 1.125 6.393 1.00 0.82 C ATOM 529 O GLU A 36 13.560 1.092 6.002 1.00 0.94 O ATOM 530 CB GLU A 36 11.716 3.426 7.190 1.00 1.02 C ATOM 531 CG GLU A 36 11.387 2.994 8.613 1.00 1.13 C ATOM 532 CD GLU A 36 11.731 4.059 9.625 1.00 1.46 C ATOM 533 OE1 GLU A 36 12.916 4.313 9.876 1.00 1.95 O ATOM 534 OE2 GLU A 36 10.801 4.672 10.204 1.00 1.87 O ATOM 0 H GLU A 36 9.502 2.329 6.699 1.00 0.59 H new ATOM 0 HA GLU A 36 11.812 2.782 5.157 1.00 0.80 H new ATOM 0 HB2 GLU A 36 12.755 3.754 7.159 1.00 1.02 H new ATOM 0 HB3 GLU A 36 11.101 4.290 6.939 1.00 1.02 H new ATOM 0 HG2 GLU A 36 10.325 2.758 8.683 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.933 2.081 8.849 1.00 1.13 H new ATOM 541 N ASP A 37 11.829 0.106 7.052 1.00 0.76 N ATOM 542 CA ASP A 37 12.589 -1.113 7.375 1.00 0.84 C ATOM 543 C ASP A 37 12.871 -1.875 6.112 1.00 0.79 C ATOM 544 O ASP A 37 13.974 -2.375 5.897 1.00 0.97 O ATOM 545 CB ASP A 37 11.833 -2.060 8.332 1.00 0.93 C ATOM 546 CG ASP A 37 11.538 -1.487 9.692 1.00 1.26 C ATOM 547 OD1 ASP A 37 12.473 -1.268 10.456 1.00 1.31 O ATOM 548 OD2 ASP A 37 10.359 -1.244 10.016 1.00 1.98 O ATOM 0 H ASP A 37 10.860 0.098 7.370 1.00 0.76 H new ATOM 0 HA ASP A 37 13.504 -0.785 7.868 1.00 0.84 H new ATOM 0 HB2 ASP A 37 10.892 -2.349 7.864 1.00 0.93 H new ATOM 0 HB3 ASP A 37 12.420 -2.970 8.457 1.00 0.93 H new ATOM 553 N ILE A 38 11.880 -1.923 5.259 1.00 0.62 N ATOM 554 CA ILE A 38 11.950 -2.685 4.028 1.00 0.62 C ATOM 555 C ILE A 38 12.403 -1.849 2.830 1.00 0.63 C ATOM 556 O ILE A 38 12.155 -2.210 1.685 1.00 0.69 O ATOM 557 CB ILE A 38 10.623 -3.423 3.736 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.438 -2.437 3.796 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.444 -4.562 4.733 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.079 -3.054 3.528 1.00 0.65 C ATOM 0 H ILE A 38 10.995 -1.434 5.395 1.00 0.62 H new ATOM 0 HA ILE A 38 12.722 -3.438 4.183 1.00 0.62 H new ATOM 0 HB ILE A 38 10.654 -3.844 2.731 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.421 -1.971 4.781 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.609 -1.642 3.071 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.509 -5.082 4.527 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.276 -5.261 4.641 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.420 -4.159 5.745 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.311 -2.284 3.592 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.069 -3.494 2.531 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.879 -3.829 4.268 1.00 0.65 H new ATOM 572 N GLY A 39 13.125 -0.773 3.117 1.00 0.66 N ATOM 573 CA GLY A 39 13.747 0.066 2.087 1.00 0.76 C ATOM 574 C GLY A 39 12.783 0.667 1.072 1.00 0.64 C ATOM 575 O GLY A 39 13.128 0.821 -0.109 1.00 0.74 O ATOM 0 H GLY A 39 13.299 -0.453 4.070 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.285 0.877 2.578 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.487 -0.530 1.553 1.00 0.76 H new ATOM 579 N TYR A 40 11.587 0.999 1.504 1.00 0.50 N ATOM 580 CA TYR A 40 10.623 1.610 0.620 1.00 0.41 C ATOM 581 C TYR A 40 10.821 3.086 0.511 1.00 0.40 C ATOM 582 O TYR A 40 10.674 3.826 1.495 1.00 0.57 O ATOM 583 CB TYR A 40 9.186 1.323 1.030 1.00 0.43 C ATOM 584 CG TYR A 40 8.578 0.102 0.400 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.119 -1.155 0.639 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.475 0.192 -0.419 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.580 -2.282 0.064 1.00 0.99 C ATOM 588 CE2 TYR A 40 6.926 -0.928 -0.996 1.00 0.97 C ATOM 589 CZ TYR A 40 7.434 -2.134 -0.765 1.00 1.10 C ATOM 590 OH TYR A 40 6.932 -3.270 -1.348 1.00 1.52 O ATOM 0 H TYR A 40 11.260 0.856 2.460 1.00 0.50 H new ATOM 0 HA TYR A 40 10.797 1.156 -0.355 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.149 1.211 2.114 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.572 2.188 0.777 1.00 0.43 H new ATOM 0 HD1 TYR A 40 9.978 -1.249 1.287 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.034 1.159 -0.611 1.00 0.65 H new ATOM 0 HE1 TYR A 40 9.016 -3.255 0.238 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.070 -0.827 -1.646 1.00 0.97 H new ATOM 0 HH TYR A 40 6.312 -3.023 -2.066 1.00 1.52 H new ATOM 600 N ASP A 41 11.171 3.506 -0.670 1.00 0.45 N ATOM 601 CA ASP A 41 11.277 4.906 -0.993 1.00 0.57 C ATOM 602 C ASP A 41 9.872 5.439 -1.192 1.00 0.46 C ATOM 603 O ASP A 41 8.983 4.685 -1.638 1.00 0.44 O ATOM 604 CB ASP A 41 12.089 5.090 -2.283 1.00 0.78 C ATOM 605 CG ASP A 41 12.196 6.537 -2.708 1.00 1.35 C ATOM 606 OD1 ASP A 41 13.114 7.243 -2.245 1.00 1.88 O ATOM 607 OD2 ASP A 41 11.375 6.989 -3.511 1.00 2.04 O ATOM 0 H ASP A 41 11.394 2.883 -1.446 1.00 0.45 H new ATOM 0 HA ASP A 41 11.783 5.443 -0.191 1.00 0.57 H new ATOM 0 HB2 ASP A 41 13.090 4.684 -2.137 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.625 4.514 -3.084 1.00 0.78 H new ATOM 612 N SER A 42 9.655 6.696 -0.869 1.00 0.46 N ATOM 613 CA SER A 42 8.353 7.316 -0.995 1.00 0.47 C ATOM 614 C SER A 42 7.793 7.231 -2.401 1.00 0.45 C ATOM 615 O SER A 42 6.625 6.991 -2.556 1.00 0.49 O ATOM 616 CB SER A 42 8.419 8.752 -0.544 1.00 0.66 C ATOM 617 OG SER A 42 9.696 9.306 -0.984 1.00 1.03 O ATOM 0 H SER A 42 10.379 7.319 -0.510 1.00 0.46 H new ATOM 0 HA SER A 42 7.671 6.759 -0.352 1.00 0.47 H new ATOM 0 HB2 SER A 42 7.591 9.322 -0.966 1.00 0.66 H new ATOM 0 HB3 SER A 42 8.330 8.815 0.541 1.00 0.66 H new ATOM 622 N LEU A 43 8.636 7.366 -3.419 1.00 0.51 N ATOM 623 CA LEU A 43 8.155 7.353 -4.793 1.00 0.63 C ATOM 624 C LEU A 43 7.621 5.966 -5.130 1.00 0.56 C ATOM 625 O LEU A 43 6.571 5.839 -5.738 1.00 0.61 O ATOM 626 CB LEU A 43 9.263 7.830 -5.778 1.00 0.82 C ATOM 627 CG LEU A 43 8.879 8.117 -7.264 1.00 1.11 C ATOM 628 CD1 LEU A 43 8.601 6.852 -8.068 1.00 1.63 C ATOM 629 CD2 LEU A 43 7.690 9.071 -7.341 1.00 1.86 C ATOM 0 H LEU A 43 9.644 7.484 -3.320 1.00 0.51 H new ATOM 0 HA LEU A 43 7.333 8.060 -4.900 1.00 0.63 H new ATOM 0 HB2 LEU A 43 9.698 8.741 -5.368 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.049 7.075 -5.781 1.00 0.82 H new ATOM 0 HG LEU A 43 9.749 8.590 -7.719 1.00 1.11 H new ATOM 0 HD11 LEU A 43 8.340 7.121 -9.091 1.00 1.63 H new ATOM 0 HD12 LEU A 43 9.490 6.222 -8.074 1.00 1.63 H new ATOM 0 HD13 LEU A 43 7.773 6.307 -7.614 1.00 1.63 H new ATOM 0 HD21 LEU A 43 7.440 9.257 -8.385 1.00 1.86 H new ATOM 0 HD22 LEU A 43 6.833 8.625 -6.836 1.00 1.86 H new ATOM 0 HD23 LEU A 43 7.947 10.013 -6.856 1.00 1.86 H new ATOM 641 N ALA A 44 8.312 4.936 -4.663 1.00 0.50 N ATOM 642 CA ALA A 44 7.878 3.559 -4.892 1.00 0.48 C ATOM 643 C ALA A 44 6.592 3.287 -4.113 1.00 0.41 C ATOM 644 O ALA A 44 5.699 2.577 -4.578 1.00 0.47 O ATOM 645 CB ALA A 44 8.969 2.573 -4.500 1.00 0.51 C ATOM 0 H ALA A 44 9.174 5.024 -4.124 1.00 0.50 H new ATOM 0 HA ALA A 44 7.680 3.425 -5.955 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.622 1.556 -4.680 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.862 2.762 -5.096 1.00 0.51 H new ATOM 0 HB3 ALA A 44 9.206 2.694 -3.443 1.00 0.51 H new ATOM 651 N LEU A 45 6.495 3.887 -2.942 1.00 0.34 N ATOM 652 CA LEU A 45 5.313 3.775 -2.109 1.00 0.31 C ATOM 653 C LEU A 45 4.128 4.487 -2.789 1.00 0.32 C ATOM 654 O LEU A 45 3.019 3.950 -2.850 1.00 0.34 O ATOM 655 CB LEU A 45 5.598 4.364 -0.723 1.00 0.29 C ATOM 656 CG LEU A 45 4.464 4.305 0.297 1.00 0.33 C ATOM 657 CD1 LEU A 45 4.000 2.871 0.495 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.931 4.899 1.615 1.00 0.86 C ATOM 0 H LEU A 45 7.233 4.466 -2.541 1.00 0.34 H new ATOM 0 HA LEU A 45 5.050 2.725 -1.982 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.459 3.844 -0.304 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.886 5.407 -0.850 1.00 0.29 H new ATOM 0 HG LEU A 45 3.621 4.886 -0.076 1.00 0.33 H new ATOM 0 HD11 LEU A 45 3.191 2.848 1.225 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.644 2.470 -0.454 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.832 2.266 0.855 1.00 0.86 H new ATOM 0 HD21 LEU A 45 4.120 4.856 2.341 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.783 4.331 1.988 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.226 5.937 1.462 1.00 0.86 H new ATOM 670 N MET A 46 4.395 5.673 -3.332 1.00 0.35 N ATOM 671 CA MET A 46 3.414 6.454 -4.100 1.00 0.39 C ATOM 672 C MET A 46 2.959 5.648 -5.287 1.00 0.41 C ATOM 673 O MET A 46 1.788 5.517 -5.534 1.00 0.46 O ATOM 674 CB MET A 46 4.035 7.746 -4.633 1.00 0.46 C ATOM 675 CG MET A 46 4.483 8.744 -3.595 1.00 0.50 C ATOM 676 SD MET A 46 3.138 9.483 -2.668 1.00 0.85 S ATOM 677 CE MET A 46 4.060 10.559 -1.571 1.00 1.73 C ATOM 0 H MET A 46 5.305 6.127 -3.253 1.00 0.35 H new ATOM 0 HA MET A 46 2.583 6.693 -3.437 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.894 7.484 -5.251 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.309 8.232 -5.285 1.00 0.46 H new ATOM 0 HG2 MET A 46 5.162 8.250 -2.900 1.00 0.50 H new ATOM 0 HG3 MET A 46 5.050 9.535 -4.086 1.00 0.50 H new ATOM 0 HE1 MET A 46 3.819 10.316 -0.536 1.00 1.73 H new ATOM 0 HE2 MET A 46 5.128 10.420 -1.738 1.00 1.73 H new ATOM 0 HE3 MET A 46 3.794 11.597 -1.771 1.00 1.73 H new ATOM 687 N GLU A 47 3.926 5.088 -5.991 1.00 0.40 N ATOM 688 CA GLU A 47 3.707 4.273 -7.176 1.00 0.44 C ATOM 689 C GLU A 47 2.809 3.067 -6.847 1.00 0.42 C ATOM 690 O GLU A 47 2.012 2.623 -7.671 1.00 0.50 O ATOM 691 CB GLU A 47 5.073 3.824 -7.696 1.00 0.49 C ATOM 692 CG GLU A 47 5.055 3.020 -8.991 1.00 0.71 C ATOM 693 CD GLU A 47 4.499 3.783 -10.168 1.00 0.88 C ATOM 694 OE1 GLU A 47 5.232 4.610 -10.771 1.00 1.63 O ATOM 695 OE2 GLU A 47 3.315 3.594 -10.503 1.00 1.43 O ATOM 0 H GLU A 47 4.912 5.189 -5.749 1.00 0.40 H new ATOM 0 HA GLU A 47 3.193 4.850 -7.944 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.692 4.708 -7.847 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.556 3.225 -6.924 1.00 0.49 H new ATOM 0 HG2 GLU A 47 6.070 2.699 -9.224 1.00 0.71 H new ATOM 0 HG3 GLU A 47 4.462 2.118 -8.841 1.00 0.71 H new ATOM 702 N THR A 48 2.946 2.558 -5.646 1.00 0.38 N ATOM 703 CA THR A 48 2.110 1.491 -5.171 1.00 0.38 C ATOM 704 C THR A 48 0.688 2.034 -4.917 1.00 0.37 C ATOM 705 O THR A 48 -0.283 1.581 -5.542 1.00 0.41 O ATOM 706 CB THR A 48 2.694 0.908 -3.861 1.00 0.39 C ATOM 707 OG1 THR A 48 4.052 0.482 -4.084 1.00 0.47 O ATOM 708 CG2 THR A 48 1.873 -0.285 -3.394 1.00 0.42 C ATOM 0 H THR A 48 3.643 2.875 -4.972 1.00 0.38 H new ATOM 0 HA THR A 48 2.068 0.700 -5.920 1.00 0.38 H new ATOM 0 HB THR A 48 2.665 1.684 -3.096 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.618 1.265 -4.245 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.299 -0.681 -2.472 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.845 0.029 -3.213 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.886 -1.059 -4.162 1.00 0.42 H new ATOM 716 N ALA A 49 0.591 3.017 -4.024 1.00 0.35 N ATOM 717 CA ALA A 49 -0.681 3.610 -3.620 1.00 0.38 C ATOM 718 C ALA A 49 -1.474 4.159 -4.811 1.00 0.40 C ATOM 719 O ALA A 49 -2.630 3.803 -4.990 1.00 0.42 O ATOM 720 CB ALA A 49 -0.451 4.692 -2.575 1.00 0.42 C ATOM 0 H ALA A 49 1.400 3.427 -3.557 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.285 2.816 -3.181 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.408 5.125 -2.283 1.00 0.42 H new ATOM 0 HB2 ALA A 49 0.032 4.256 -1.700 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.188 5.471 -2.992 1.00 0.42 H new ATOM 726 N ALA A 50 -0.827 4.966 -5.645 1.00 0.43 N ATOM 727 CA ALA A 50 -1.457 5.600 -6.813 1.00 0.48 C ATOM 728 C ALA A 50 -1.992 4.573 -7.790 1.00 0.47 C ATOM 729 O ALA A 50 -3.019 4.790 -8.450 1.00 0.51 O ATOM 730 CB ALA A 50 -0.478 6.527 -7.514 1.00 0.58 C ATOM 0 H ALA A 50 0.158 5.205 -5.534 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.301 6.185 -6.447 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -0.964 6.986 -8.375 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.155 7.305 -6.823 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.388 5.956 -7.848 1.00 0.58 H new ATOM 736 N ARG A 51 -1.301 3.461 -7.888 1.00 0.46 N ATOM 737 CA ARG A 51 -1.716 2.375 -8.745 1.00 0.51 C ATOM 738 C ARG A 51 -2.991 1.773 -8.196 1.00 0.49 C ATOM 739 O ARG A 51 -3.964 1.567 -8.922 1.00 0.62 O ATOM 740 CB ARG A 51 -0.623 1.315 -8.813 1.00 0.57 C ATOM 741 CG ARG A 51 -0.926 0.134 -9.709 1.00 0.79 C ATOM 742 CD ARG A 51 0.225 -0.840 -9.680 1.00 0.80 C ATOM 743 NE ARG A 51 -0.004 -2.009 -10.520 1.00 1.38 N ATOM 744 CZ ARG A 51 0.558 -3.196 -10.312 1.00 1.81 C ATOM 745 NH1 ARG A 51 1.490 -3.336 -9.368 1.00 1.82 N ATOM 746 NH2 ARG A 51 0.241 -4.235 -11.072 1.00 2.77 N ATOM 0 H ARG A 51 -0.436 3.284 -7.377 1.00 0.46 H new ATOM 0 HA ARG A 51 -1.895 2.752 -9.752 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.297 1.786 -9.159 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.433 0.947 -7.805 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -1.840 -0.359 -9.378 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.099 0.475 -10.730 1.00 0.79 H new ATOM 0 HD2 ARG A 51 1.132 -0.333 -10.009 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.396 -1.164 -8.653 1.00 0.80 H new ATOM 0 HE ARG A 51 -0.634 -1.910 -11.316 1.00 1.38 H new ATOM 0 HH11 ARG A 51 1.771 -2.533 -8.806 1.00 1.82 H new ATOM 0 HH12 ARG A 51 1.921 -4.246 -9.208 1.00 1.82 H new ATOM 0 HH21 ARG A 51 -0.439 -4.128 -11.824 1.00 2.77 H new ATOM 0 HH22 ARG A 51 0.678 -5.141 -10.905 1.00 2.77 H new ATOM 760 N LEU A 52 -2.993 1.549 -6.901 1.00 0.41 N ATOM 761 CA LEU A 52 -4.126 0.973 -6.212 1.00 0.40 C ATOM 762 C LEU A 52 -5.331 1.894 -6.284 1.00 0.37 C ATOM 763 O LEU A 52 -6.459 1.426 -6.461 1.00 0.41 O ATOM 764 CB LEU A 52 -3.769 0.666 -4.757 1.00 0.39 C ATOM 765 CG LEU A 52 -2.656 -0.362 -4.552 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.332 -0.519 -3.073 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.055 -1.697 -5.157 1.00 0.56 C ATOM 0 H LEU A 52 -2.203 1.763 -6.292 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.386 0.038 -6.709 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.474 1.596 -4.270 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.665 0.310 -4.249 1.00 0.39 H new ATOM 0 HG LEU A 52 -1.759 -0.005 -5.058 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.538 -1.255 -2.951 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.005 0.439 -2.669 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.222 -0.853 -2.539 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.254 -2.420 -5.004 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -3.965 -2.057 -4.677 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.233 -1.574 -6.225 1.00 0.56 H new ATOM 779 N GLU A 53 -5.092 3.199 -6.180 1.00 0.37 N ATOM 780 CA GLU A 53 -6.168 4.166 -6.238 1.00 0.38 C ATOM 781 C GLU A 53 -6.867 4.110 -7.574 1.00 0.40 C ATOM 782 O GLU A 53 -8.071 3.875 -7.643 1.00 0.44 O ATOM 783 CB GLU A 53 -5.705 5.583 -6.102 1.00 0.46 C ATOM 784 CG GLU A 53 -4.809 5.954 -4.973 1.00 0.64 C ATOM 785 CD GLU A 53 -4.439 7.403 -5.129 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.201 8.287 -4.723 1.00 1.52 O ATOM 787 OE2 GLU A 53 -3.324 7.679 -5.581 1.00 2.19 O ATOM 0 H GLU A 53 -4.164 3.603 -6.056 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.818 3.899 -5.405 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -5.194 5.850 -7.027 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.593 6.212 -6.035 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.310 5.789 -4.019 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -3.915 5.330 -4.975 1.00 0.64 H new ATOM 794 N SER A 54 -6.095 4.326 -8.622 1.00 0.44 N ATOM 795 CA SER A 54 -6.604 4.424 -9.967 1.00 0.51 C ATOM 796 C SER A 54 -7.223 3.101 -10.432 1.00 0.51 C ATOM 797 O SER A 54 -8.184 3.095 -11.202 1.00 0.58 O ATOM 798 CB SER A 54 -5.469 4.881 -10.904 1.00 0.61 C ATOM 799 OG SER A 54 -5.914 5.100 -12.233 1.00 1.18 O ATOM 0 H SER A 54 -5.083 4.439 -8.557 1.00 0.44 H new ATOM 0 HA SER A 54 -7.404 5.164 -9.992 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.030 5.800 -10.516 1.00 0.61 H new ATOM 0 HB3 SER A 54 -4.681 4.128 -10.908 1.00 0.61 H new ATOM 0 HG SER A 54 -5.159 5.389 -12.787 1.00 1.18 H new ATOM 805 N ARG A 55 -6.704 1.995 -9.944 1.00 0.49 N ATOM 806 CA ARG A 55 -7.191 0.705 -10.361 1.00 0.53 C ATOM 807 C ARG A 55 -8.469 0.354 -9.595 1.00 0.54 C ATOM 808 O ARG A 55 -9.416 -0.123 -10.185 1.00 0.67 O ATOM 809 CB ARG A 55 -6.076 -0.359 -10.153 1.00 0.60 C ATOM 810 CG ARG A 55 -6.108 -1.639 -11.038 1.00 0.76 C ATOM 811 CD ARG A 55 -7.025 -2.777 -10.547 1.00 0.93 C ATOM 812 NE ARG A 55 -8.457 -2.534 -10.723 1.00 1.46 N ATOM 813 CZ ARG A 55 -9.379 -3.478 -10.956 1.00 2.05 C ATOM 814 NH1 ARG A 55 -9.019 -4.755 -11.057 1.00 2.15 N ATOM 815 NH2 ARG A 55 -10.665 -3.136 -11.080 1.00 2.93 N ATOM 0 H ARG A 55 -5.947 1.966 -9.260 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.444 0.726 -11.421 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.115 0.131 -10.310 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.107 -0.674 -9.110 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -6.421 -1.354 -12.043 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -5.092 -2.027 -11.119 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -6.759 -3.692 -11.076 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -6.828 -2.952 -9.489 1.00 0.93 H new ATOM 0 HE ARG A 55 -8.779 -1.568 -10.664 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -8.039 -5.018 -10.957 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -9.723 -5.471 -11.234 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -10.943 -2.158 -10.997 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -11.369 -3.853 -11.257 1.00 2.93 H new ATOM 829 N TYR A 56 -8.514 0.619 -8.305 1.00 0.51 N ATOM 830 CA TYR A 56 -9.648 0.159 -7.498 1.00 0.59 C ATOM 831 C TYR A 56 -10.719 1.210 -7.205 1.00 0.64 C ATOM 832 O TYR A 56 -11.835 0.855 -6.817 1.00 0.81 O ATOM 833 CB TYR A 56 -9.169 -0.537 -6.230 1.00 0.66 C ATOM 834 CG TYR A 56 -8.424 -1.819 -6.526 1.00 0.71 C ATOM 835 CD1 TYR A 56 -9.113 -3.008 -6.684 1.00 0.89 C ATOM 836 CD2 TYR A 56 -7.039 -1.836 -6.663 1.00 0.71 C ATOM 837 CE1 TYR A 56 -8.451 -4.180 -6.966 1.00 0.99 C ATOM 838 CE2 TYR A 56 -6.366 -3.008 -6.947 1.00 0.82 C ATOM 839 CZ TYR A 56 -7.080 -4.178 -7.096 1.00 0.95 C ATOM 840 OH TYR A 56 -6.417 -5.359 -7.366 1.00 1.09 O ATOM 0 H TYR A 56 -7.800 1.138 -7.793 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.164 -0.566 -8.128 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -8.520 0.137 -5.671 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.026 -0.756 -5.593 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -10.188 -3.016 -6.584 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -6.482 -0.918 -6.545 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -9.005 -5.099 -7.085 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -5.291 -3.008 -7.051 1.00 0.82 H new ATOM 0 HH TYR A 56 -5.454 -5.187 -7.428 1.00 1.09 H new ATOM 850 N GLY A 57 -10.400 2.472 -7.376 1.00 0.59 N ATOM 851 CA GLY A 57 -11.397 3.509 -7.170 1.00 0.67 C ATOM 852 C GLY A 57 -11.328 4.146 -5.792 1.00 0.66 C ATOM 853 O GLY A 57 -12.337 4.219 -5.081 1.00 0.88 O ATOM 0 H GLY A 57 -9.477 2.806 -7.652 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.268 4.283 -7.927 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.390 3.083 -7.316 1.00 0.67 H new ATOM 857 N VAL A 58 -10.145 4.595 -5.408 1.00 0.49 N ATOM 858 CA VAL A 58 -9.933 5.283 -4.131 1.00 0.47 C ATOM 859 C VAL A 58 -9.053 6.492 -4.341 1.00 0.44 C ATOM 860 O VAL A 58 -8.599 6.738 -5.460 1.00 0.46 O ATOM 861 CB VAL A 58 -9.308 4.403 -2.989 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.149 3.212 -2.699 1.00 0.68 C ATOM 863 CG2 VAL A 58 -7.903 3.958 -3.313 1.00 0.64 C ATOM 0 H VAL A 58 -9.299 4.496 -5.969 1.00 0.49 H new ATOM 0 HA VAL A 58 -10.932 5.556 -3.792 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.270 5.038 -2.104 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -9.688 2.625 -1.905 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.141 3.535 -2.382 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.236 2.601 -3.597 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -7.515 3.353 -2.494 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -7.911 3.367 -4.229 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.267 4.832 -3.451 1.00 0.64 H new ATOM 873 N SER A 59 -8.823 7.245 -3.295 1.00 0.46 N ATOM 874 CA SER A 59 -7.930 8.354 -3.355 1.00 0.54 C ATOM 875 C SER A 59 -7.101 8.401 -2.072 1.00 0.51 C ATOM 876 O SER A 59 -7.647 8.450 -0.963 1.00 0.66 O ATOM 877 CB SER A 59 -8.692 9.671 -3.586 1.00 0.73 C ATOM 878 OG SER A 59 -7.802 10.773 -3.753 1.00 1.33 O ATOM 0 H SER A 59 -9.254 7.099 -2.382 1.00 0.46 H new ATOM 0 HA SER A 59 -7.258 8.228 -4.204 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.323 9.576 -4.469 1.00 0.73 H new ATOM 0 HB3 SER A 59 -9.353 9.862 -2.741 1.00 0.73 H new ATOM 0 HG SER A 59 -8.320 11.592 -3.899 1.00 1.33 H new ATOM 884 N ILE A 60 -5.813 8.315 -2.235 1.00 0.47 N ATOM 885 CA ILE A 60 -4.852 8.397 -1.162 1.00 0.44 C ATOM 886 C ILE A 60 -3.972 9.603 -1.467 1.00 0.35 C ATOM 887 O ILE A 60 -3.105 9.533 -2.349 1.00 0.37 O ATOM 888 CB ILE A 60 -3.957 7.108 -1.067 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.821 5.831 -0.959 1.00 0.73 C ATOM 890 CG2 ILE A 60 -2.979 7.194 0.115 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.753 5.795 0.239 1.00 0.61 C ATOM 0 H ILE A 60 -5.383 8.181 -3.150 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.371 8.489 -0.208 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.376 7.049 -1.987 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.415 5.733 -1.867 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.161 4.965 -0.915 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.374 6.288 0.154 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.328 8.059 -0.013 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.539 7.296 1.044 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.318 4.863 0.232 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.168 5.858 1.157 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.442 6.638 0.189 1.00 0.61 H new ATOM 903 N PRO A 61 -4.247 10.750 -0.824 1.00 0.38 N ATOM 904 CA PRO A 61 -3.508 12.005 -1.065 1.00 0.40 C ATOM 905 C PRO A 61 -1.997 11.856 -0.840 1.00 0.34 C ATOM 906 O PRO A 61 -1.564 11.048 -0.010 1.00 0.30 O ATOM 907 CB PRO A 61 -4.119 12.972 -0.047 1.00 0.52 C ATOM 908 CG PRO A 61 -5.473 12.420 0.223 1.00 0.57 C ATOM 909 CD PRO A 61 -5.312 10.933 0.179 1.00 0.50 C ATOM 0 HA PRO A 61 -3.598 12.340 -2.098 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.521 13.020 0.863 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.175 13.985 -0.446 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.844 12.746 1.195 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.192 12.760 -0.523 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.027 10.528 1.150 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.235 10.435 -0.116 1.00 0.50 H new ATOM 917 N ASP A 62 -1.220 12.659 -1.567 1.00 0.43 N ATOM 918 CA ASP A 62 0.266 12.623 -1.561 1.00 0.48 C ATOM 919 C ASP A 62 0.838 12.669 -0.149 1.00 0.43 C ATOM 920 O ASP A 62 1.643 11.825 0.237 1.00 0.47 O ATOM 921 CB ASP A 62 0.857 13.812 -2.353 1.00 0.71 C ATOM 922 CG ASP A 62 0.474 13.846 -3.814 1.00 1.29 C ATOM 923 OD1 ASP A 62 -0.581 14.418 -4.163 1.00 1.64 O ATOM 924 OD2 ASP A 62 1.215 13.267 -4.646 1.00 2.10 O ATOM 0 H ASP A 62 -1.600 13.370 -2.192 1.00 0.43 H new ATOM 0 HA ASP A 62 0.543 11.679 -2.031 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.533 14.741 -1.884 1.00 0.71 H new ATOM 0 HB3 ASP A 62 1.944 13.779 -2.276 1.00 0.71 H new ATOM 929 N ASP A 63 0.379 13.627 0.629 1.00 0.46 N ATOM 930 CA ASP A 63 0.880 13.851 1.993 1.00 0.55 C ATOM 931 C ASP A 63 0.486 12.694 2.918 1.00 0.46 C ATOM 932 O ASP A 63 1.175 12.382 3.878 1.00 0.52 O ATOM 933 CB ASP A 63 0.362 15.200 2.530 1.00 0.78 C ATOM 934 CG ASP A 63 0.821 15.525 3.940 1.00 1.38 C ATOM 935 OD1 ASP A 63 1.957 16.041 4.108 1.00 1.57 O ATOM 936 OD2 ASP A 63 0.085 15.249 4.907 1.00 2.18 O ATOM 0 H ASP A 63 -0.352 14.279 0.345 1.00 0.46 H new ATOM 0 HA ASP A 63 1.969 13.888 1.965 1.00 0.55 H new ATOM 0 HB2 ASP A 63 0.690 15.995 1.861 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -0.728 15.193 2.507 1.00 0.78 H new ATOM 941 N VAL A 64 -0.599 12.030 2.571 1.00 0.42 N ATOM 942 CA VAL A 64 -1.092 10.897 3.333 1.00 0.43 C ATOM 943 C VAL A 64 -0.315 9.630 2.935 1.00 0.38 C ATOM 944 O VAL A 64 0.020 8.806 3.780 1.00 0.47 O ATOM 945 CB VAL A 64 -2.617 10.687 3.111 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.147 9.538 3.958 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.380 11.965 3.424 1.00 0.58 C ATOM 0 H VAL A 64 -1.164 12.260 1.754 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.937 11.101 4.392 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.769 10.431 2.062 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.216 9.417 3.780 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.628 8.618 3.689 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.977 9.755 5.013 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.446 11.801 3.264 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.208 12.246 4.463 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -3.033 12.765 2.770 1.00 0.58 H new ATOM 957 N ALA A 65 -0.015 9.495 1.648 1.00 0.31 N ATOM 958 CA ALA A 65 0.774 8.366 1.157 1.00 0.35 C ATOM 959 C ALA A 65 2.183 8.457 1.709 1.00 0.43 C ATOM 960 O ALA A 65 2.803 7.467 2.027 1.00 0.53 O ATOM 961 CB ALA A 65 0.839 8.360 -0.354 1.00 0.40 C ATOM 0 H ALA A 65 -0.305 10.152 0.924 1.00 0.31 H new ATOM 0 HA ALA A 65 0.293 7.446 1.489 1.00 0.35 H new ATOM 0 HB1 ALA A 65 1.432 7.509 -0.689 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.169 8.283 -0.761 1.00 0.40 H new ATOM 0 HB3 ALA A 65 1.301 9.284 -0.702 1.00 0.40 H new ATOM 967 N GLY A 66 2.670 9.672 1.841 1.00 0.48 N ATOM 968 CA GLY A 66 3.971 9.882 2.419 1.00 0.61 C ATOM 969 C GLY A 66 3.944 9.733 3.942 1.00 0.63 C ATOM 970 O GLY A 66 4.980 9.818 4.611 1.00 0.88 O ATOM 0 H GLY A 66 2.184 10.523 1.556 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.677 9.167 1.996 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.329 10.877 2.157 1.00 0.61 H new ATOM 974 N ARG A 67 2.767 9.512 4.480 1.00 0.56 N ATOM 975 CA ARG A 67 2.580 9.403 5.903 1.00 0.63 C ATOM 976 C ARG A 67 2.390 7.937 6.317 1.00 0.51 C ATOM 977 O ARG A 67 2.645 7.581 7.474 1.00 0.69 O ATOM 978 CB ARG A 67 1.361 10.209 6.306 1.00 0.84 C ATOM 979 CG ARG A 67 1.219 10.446 7.788 1.00 1.49 C ATOM 980 CD ARG A 67 -0.117 11.077 8.098 1.00 2.24 C ATOM 981 NE ARG A 67 -0.384 12.268 7.285 1.00 2.85 N ATOM 982 CZ ARG A 67 -1.604 12.665 6.906 1.00 3.81 C ATOM 983 NH1 ARG A 67 -2.678 11.955 7.227 1.00 4.32 N ATOM 984 NH2 ARG A 67 -1.750 13.747 6.159 1.00 4.63 N ATOM 0 H ARG A 67 1.910 9.403 3.938 1.00 0.56 H new ATOM 0 HA ARG A 67 3.466 9.789 6.406 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.398 11.174 5.800 1.00 0.84 H new ATOM 0 HB3 ARG A 67 0.469 9.695 5.948 1.00 0.84 H new ATOM 0 HG2 ARG A 67 1.315 9.502 8.324 1.00 1.49 H new ATOM 0 HG3 ARG A 67 2.023 11.094 8.137 1.00 1.49 H new ATOM 0 HD2 ARG A 67 -0.907 10.345 7.932 1.00 2.24 H new ATOM 0 HD3 ARG A 67 -0.150 11.348 9.153 1.00 2.24 H new ATOM 0 HE ARG A 67 0.413 12.831 6.989 1.00 2.85 H new ATOM 0 HH11 ARG A 67 -2.579 11.096 7.768 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -3.603 12.268 6.932 1.00 4.32 H new ATOM 0 HH21 ARG A 67 -0.931 14.282 5.870 1.00 4.63 H new ATOM 0 HH22 ARG A 67 -2.682 14.047 5.872 1.00 4.63 H new ATOM 998 N VAL A 68 1.942 7.089 5.376 1.00 0.39 N ATOM 999 CA VAL A 68 1.720 5.669 5.671 1.00 0.37 C ATOM 1000 C VAL A 68 3.027 4.968 5.996 1.00 0.38 C ATOM 1001 O VAL A 68 3.862 4.690 5.138 1.00 0.58 O ATOM 1002 CB VAL A 68 0.882 4.906 4.584 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.516 5.463 4.537 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.497 4.960 3.195 1.00 0.42 C ATOM 0 H VAL A 68 1.729 7.361 4.416 1.00 0.39 H new ATOM 0 HA VAL A 68 1.092 5.642 6.562 1.00 0.37 H new ATOM 0 HB VAL A 68 0.871 3.857 4.881 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.094 4.931 3.782 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.990 5.339 5.511 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.477 6.523 4.285 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.865 4.412 2.496 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.579 5.998 2.874 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.489 4.508 3.218 1.00 0.42 H new ATOM 1014 N ASP A 69 3.228 4.800 7.269 1.00 0.43 N ATOM 1015 CA ASP A 69 4.446 4.250 7.810 1.00 0.52 C ATOM 1016 C ASP A 69 4.468 2.729 7.706 1.00 0.35 C ATOM 1017 O ASP A 69 5.476 2.140 7.327 1.00 0.33 O ATOM 1018 CB ASP A 69 4.575 4.709 9.249 1.00 0.81 C ATOM 1019 CG ASP A 69 5.874 4.344 9.888 1.00 1.27 C ATOM 1020 OD1 ASP A 69 6.919 4.759 9.366 1.00 1.49 O ATOM 1021 OD2 ASP A 69 5.866 3.563 10.877 1.00 2.03 O ATOM 0 H ASP A 69 2.538 5.045 7.980 1.00 0.43 H new ATOM 0 HA ASP A 69 5.298 4.608 7.232 1.00 0.52 H new ATOM 0 HB2 ASP A 69 4.455 5.792 9.287 1.00 0.81 H new ATOM 0 HB3 ASP A 69 3.761 4.278 9.832 1.00 0.81 H new ATOM 1026 N THR A 70 3.358 2.105 8.011 1.00 0.32 N ATOM 1027 CA THR A 70 3.250 0.671 7.919 1.00 0.27 C ATOM 1028 C THR A 70 2.257 0.319 6.799 1.00 0.25 C ATOM 1029 O THR A 70 1.403 1.156 6.436 1.00 0.28 O ATOM 1030 CB THR A 70 2.743 0.083 9.260 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.472 0.665 9.572 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.721 0.376 10.390 1.00 0.41 C ATOM 0 H THR A 70 2.509 2.573 8.328 1.00 0.32 H new ATOM 0 HA THR A 70 4.231 0.249 7.700 1.00 0.27 H new ATOM 0 HB THR A 70 2.652 -0.998 9.156 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.143 0.297 10.419 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.341 -0.048 11.319 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.689 -0.068 10.158 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.834 1.454 10.503 1.00 0.41 H new ATOM 1040 N PRO A 71 2.344 -0.896 6.209 1.00 0.26 N ATOM 1041 CA PRO A 71 1.400 -1.344 5.169 1.00 0.27 C ATOM 1042 C PRO A 71 -0.025 -1.417 5.710 1.00 0.25 C ATOM 1043 O PRO A 71 -1.006 -1.290 4.958 1.00 0.27 O ATOM 1044 CB PRO A 71 1.905 -2.746 4.808 1.00 0.33 C ATOM 1045 CG PRO A 71 3.332 -2.747 5.227 1.00 0.37 C ATOM 1046 CD PRO A 71 3.387 -1.906 6.463 1.00 0.31 C ATOM 0 HA PRO A 71 1.363 -0.664 4.318 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.338 -3.518 5.328 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.805 -2.941 3.740 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.682 -3.760 5.426 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.971 -2.337 4.445 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.177 -2.489 7.360 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.368 -1.451 6.601 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.115 -1.573 7.028 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.374 -1.650 7.737 1.00 0.28 C ATOM 1056 C ARG A 72 -2.161 -0.351 7.521 1.00 0.27 C ATOM 1057 O ARG A 72 -3.370 -0.374 7.291 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.106 -1.867 9.234 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.351 -2.100 10.066 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.044 -2.113 11.556 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.134 -3.202 11.977 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.304 -3.113 13.035 1.00 2.07 C ATOM 1063 NH1 ARG A 72 -0.200 -1.965 13.692 1.00 2.71 N ATOM 1064 NH2 ARG A 72 0.414 -4.162 13.428 1.00 2.59 N ATOM 0 H ARG A 72 0.701 -1.650 7.636 1.00 0.24 H new ATOM 0 HA ARG A 72 -1.960 -2.487 7.358 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.440 -2.722 9.351 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.579 -0.997 9.626 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -3.081 -1.319 9.853 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -2.806 -3.049 9.781 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.601 -1.156 11.833 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -2.980 -2.202 12.108 1.00 1.03 H new ATOM 0 HE ARG A 72 -1.135 -4.067 11.437 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -0.746 -1.156 13.395 1.00 2.71 H new ATOM 0 HH12 ARG A 72 0.426 -1.891 14.494 1.00 2.71 H new ATOM 0 HH21 ARG A 72 0.340 -5.047 12.927 1.00 2.59 H new ATOM 0 HH22 ARG A 72 1.038 -4.081 14.230 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.440 0.770 7.535 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.029 2.096 7.358 1.00 0.28 C ATOM 1080 C GLU A 73 -2.664 2.230 5.977 1.00 0.25 C ATOM 1081 O GLU A 73 -3.823 2.630 5.858 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.963 3.184 7.517 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.233 3.168 8.841 1.00 0.46 C ATOM 1084 CD GLU A 73 -1.128 3.417 10.023 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -1.754 2.475 10.529 1.00 1.97 O ATOM 1086 OE2 GLU A 73 -1.179 4.566 10.504 1.00 1.36 O ATOM 0 H GLU A 73 -0.429 0.784 7.670 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.796 2.218 8.122 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.233 3.078 6.714 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.436 4.158 7.391 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.258 2.203 8.964 1.00 0.46 H new ATOM 0 HG3 GLU A 73 0.551 3.925 8.823 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.904 1.858 4.944 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.343 1.992 3.549 1.00 0.25 C ATOM 1095 C LEU A 74 -3.575 1.108 3.327 1.00 0.25 C ATOM 1096 O LEU A 74 -4.565 1.532 2.707 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.197 1.575 2.593 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.106 2.288 1.220 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.140 1.833 0.474 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.335 2.038 0.360 1.00 0.88 C ATOM 0 H LEU A 74 -0.972 1.457 5.048 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.603 3.030 3.341 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.253 1.731 3.114 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.287 0.504 2.409 1.00 0.28 H new ATOM 0 HG LEU A 74 -1.050 3.359 1.417 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.193 2.341 -0.489 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.025 2.076 1.062 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.095 0.756 0.314 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.225 2.558 -0.592 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.441 0.968 0.179 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.221 2.408 0.875 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.519 -0.103 3.872 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.615 -1.044 3.771 1.00 0.29 C ATOM 1114 C LEU A 75 -5.855 -0.484 4.451 1.00 0.29 C ATOM 1115 O LEU A 75 -6.932 -0.504 3.881 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.224 -2.400 4.383 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.301 -3.497 4.376 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -5.782 -3.788 2.965 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -4.767 -4.764 5.021 1.00 0.45 C ATOM 0 H LEU A 75 -2.714 -0.453 4.392 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.841 -1.201 2.716 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.352 -2.776 3.848 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.917 -2.232 5.415 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.152 -3.136 4.954 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.543 -4.568 2.994 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.206 -2.883 2.531 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -4.942 -4.123 2.356 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.540 -5.532 5.009 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -3.897 -5.116 4.466 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.480 -4.554 6.051 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.667 0.093 5.626 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.764 0.647 6.424 1.00 0.32 C ATOM 1133 C ASP A 76 -7.421 1.812 5.704 1.00 0.29 C ATOM 1134 O ASP A 76 -8.657 1.945 5.698 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.250 1.076 7.800 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.284 1.788 8.636 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -8.219 1.140 9.145 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.149 3.010 8.846 1.00 0.54 O ATOM 0 H ASP A 76 -4.750 0.194 6.060 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.518 -0.127 6.562 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.903 0.195 8.340 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.388 1.730 7.669 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.591 2.629 5.066 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.057 3.756 4.271 1.00 0.24 C ATOM 1145 C LEU A 77 -7.974 3.278 3.154 1.00 0.24 C ATOM 1146 O LEU A 77 -9.122 3.712 3.035 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.875 4.504 3.645 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.937 5.266 4.577 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.837 5.935 3.762 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.708 6.305 5.381 1.00 0.44 C ATOM 0 H LEU A 77 -5.576 2.528 5.086 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.602 4.425 4.936 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.279 3.781 3.089 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.274 5.213 2.920 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.486 4.562 5.276 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.169 6.478 4.430 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.272 5.176 3.222 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.283 6.630 3.051 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -5.022 6.838 6.040 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.182 7.013 4.701 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.473 5.809 5.979 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.480 2.343 2.365 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.229 1.837 1.236 1.00 0.25 C ATOM 1164 C ILE A 78 -9.415 0.983 1.682 1.00 0.29 C ATOM 1165 O ILE A 78 -10.457 0.983 1.047 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.322 1.105 0.200 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.380 2.127 -0.461 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.141 0.360 -0.855 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.572 1.585 -1.621 1.00 0.32 C ATOM 0 H ILE A 78 -6.560 1.919 2.488 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.641 2.702 0.716 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.735 0.354 0.729 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.972 2.972 -0.812 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.694 2.510 0.294 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.468 -0.135 -1.555 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.770 -0.385 -0.368 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.770 1.068 -1.395 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.938 2.375 -2.023 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -4.949 0.760 -1.276 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.247 1.229 -2.400 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.266 0.305 2.797 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.357 -0.481 3.376 1.00 0.41 C ATOM 1183 C ASN A 79 -11.530 0.401 3.725 1.00 0.41 C ATOM 1184 O ASN A 79 -12.673 0.071 3.416 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.898 -1.287 4.603 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.308 -2.652 4.253 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.795 -2.802 3.055 1.00 1.20 O flip ATOM 1188 ND2 ASN A 79 -9.338 -3.573 5.061 1.00 0.71 N flip ATOM 0 H ASN A 79 -8.398 0.276 3.332 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.675 -1.196 2.618 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.153 -0.708 5.150 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.746 -1.428 5.273 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -9.743 -3.427 5.986 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -8.958 -4.485 4.809 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.248 1.536 4.326 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.297 2.465 4.670 1.00 0.45 C ATOM 1197 C GLY A 80 -12.886 3.122 3.436 1.00 0.43 C ATOM 1198 O GLY A 80 -14.107 3.304 3.334 1.00 0.55 O ATOM 0 H GLY A 80 -10.308 1.835 4.584 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.083 1.942 5.215 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.902 3.231 5.337 1.00 0.45 H new ATOM 1202 N ALA A 81 -12.031 3.408 2.473 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.429 4.099 1.266 1.00 0.36 C ATOM 1204 C ALA A 81 -13.274 3.207 0.372 1.00 0.34 C ATOM 1205 O ALA A 81 -14.328 3.613 -0.088 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.204 4.618 0.523 1.00 0.38 C ATOM 0 H ALA A 81 -11.041 3.167 2.507 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.045 4.952 1.551 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.520 5.135 -0.383 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.656 5.309 1.163 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.559 3.781 0.256 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.826 1.979 0.164 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.534 1.020 -0.678 1.00 0.31 C ATOM 1214 C LEU A 82 -14.825 0.523 -0.043 1.00 0.40 C ATOM 1215 O LEU A 82 -15.770 0.175 -0.745 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.643 -0.169 -1.057 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.611 0.049 -2.170 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.871 -1.247 -2.462 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.298 0.554 -3.428 1.00 0.41 C ATOM 0 H LEU A 82 -11.964 1.617 0.572 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.799 1.561 -1.586 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.110 -0.489 -0.162 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.291 -0.994 -1.355 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.890 0.796 -1.838 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.141 -1.079 -3.254 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.358 -1.584 -1.561 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.583 -2.009 -2.780 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.556 0.705 -4.212 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -13.033 -0.179 -3.761 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.799 1.498 -3.215 1.00 0.41 H new ATOM 1231 N ALA A 83 -14.864 0.486 1.284 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.070 0.068 1.994 1.00 0.56 C ATOM 1233 C ALA A 83 -17.169 1.074 1.756 1.00 0.67 C ATOM 1234 O ALA A 83 -18.335 0.728 1.560 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.803 -0.050 3.479 1.00 0.67 C ATOM 0 H ALA A 83 -14.081 0.738 1.888 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.375 -0.908 1.618 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.714 -0.362 3.989 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.020 -0.789 3.650 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.482 0.916 3.869 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.778 2.322 1.741 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.690 3.389 1.507 1.00 1.04 C ATOM 1243 C GLU A 84 -17.999 3.469 0.008 1.00 1.08 C ATOM 1244 O GLU A 84 -19.171 3.522 -0.388 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.073 4.688 1.995 1.00 1.29 C ATOM 1246 CG GLU A 84 -17.989 5.879 1.920 1.00 1.69 C ATOM 1247 CD GLU A 84 -19.166 5.787 2.856 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -20.149 5.093 2.525 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -19.123 6.357 3.954 1.00 2.44 O ATOM 0 H GLU A 84 -15.814 2.618 1.892 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.620 3.215 2.048 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.751 4.557 3.028 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -16.179 4.895 1.406 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -17.421 6.780 2.150 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -18.354 5.984 0.898 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.924 3.405 -0.797 1.00 1.08 N ATOM 1257 CA ALA A 85 -16.920 3.519 -2.266 1.00 1.26 C ATOM 1258 C ALA A 85 -17.029 4.973 -2.694 1.00 1.86 C ATOM 1259 O ALA A 85 -17.754 5.763 -2.075 1.00 2.41 O ATOM 1260 CB ALA A 85 -17.960 2.631 -2.949 1.00 1.50 C ATOM 0 H ALA A 85 -15.986 3.265 -0.421 1.00 1.08 H new ATOM 0 HA ALA A 85 -15.958 3.138 -2.608 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -17.901 2.766 -4.029 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -17.766 1.587 -2.702 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -18.957 2.906 -2.603 1.00 1.50 H new ATOM 1266 N ALA A 86 -16.292 5.333 -3.710 1.00 2.51 N ATOM 1267 CA ALA A 86 -16.240 6.702 -4.164 1.00 3.40 C ATOM 1268 C ALA A 86 -16.370 6.763 -5.671 1.00 3.97 C ATOM 1269 O ALA A 86 -17.490 7.008 -6.174 1.00 4.31 O ATOM 1270 CB ALA A 86 -14.947 7.358 -3.704 1.00 4.16 C ATOM 1271 OXT ALA A 86 -15.371 6.526 -6.378 1.00 4.46 O ATOM 0 H ALA A 86 -15.711 4.689 -4.247 1.00 2.51 H new ATOM 0 HA ALA A 86 -17.076 7.250 -3.729 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -14.919 8.390 -4.052 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -14.898 7.341 -2.615 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -14.097 6.813 -4.114 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 10.106 10.755 -0.590 1.00 1.21 P HETATM 1279 O26 SXM A 87 11.590 10.769 -0.448 1.00 1.74 O HETATM 1280 O23 SXM A 87 9.292 11.234 0.560 1.00 1.80 O HETATM 1281 O27 SXM A 87 9.726 11.628 -1.847 1.00 1.38 O HETATM 1282 C28 SXM A 87 8.288 11.784 -2.196 1.00 1.45 C HETATM 1283 C29 SXM A 87 8.122 12.627 -3.465 1.00 1.80 C HETATM 1284 C30 SXM A 87 6.634 12.842 -3.653 1.00 2.11 C HETATM 1285 C31 SXM A 87 8.834 13.974 -3.287 1.00 2.36 C HETATM 1286 C32 SXM A 87 8.739 11.848 -4.698 1.00 2.39 C HETATM 1287 O33 SXM A 87 10.039 11.338 -4.382 1.00 2.90 O HETATM 1288 C34 SXM A 87 8.841 12.697 -5.974 1.00 3.07 C HETATM 1289 O35 SXM A 87 7.928 13.425 -6.382 1.00 3.59 O HETATM 1290 N36 SXM A 87 9.978 12.550 -6.602 1.00 3.60 N HETATM 1291 C37 SXM A 87 10.350 13.214 -7.860 1.00 4.62 C HETATM 1292 C38 SXM A 87 11.673 12.688 -8.462 1.00 5.30 C HETATM 1293 C39 SXM A 87 11.676 11.180 -8.756 1.00 5.85 C HETATM 1294 O40 SXM A 87 10.835 10.411 -8.267 1.00 6.03 O HETATM 1295 N41 SXM A 87 12.637 10.754 -9.548 1.00 6.44 N HETATM 1296 C42 SXM A 87 12.791 9.355 -9.930 1.00 7.23 C HETATM 1297 C43 SXM A 87 14.061 9.099 -10.694 1.00 7.98 C HETATM 1298 S1 SXM A 87 15.427 9.518 -9.723 1.00 8.65 S HETATM 1299 C1 SXM A 87 16.653 9.003 -10.843 1.00 9.38 C HETATM 1300 O1 SXM A 87 16.405 8.639 -12.021 1.00 9.42 O HETATM 1301 C2 SXM A 87 18.070 8.945 -10.273 1.00 10.27 C HETATM 1302 C3 SXM A 87 18.839 10.269 -10.209 1.00 10.74 C HETATM 1303 O3A SXM A 87 18.331 11.316 -10.664 1.00 10.77 O HETATM 1304 O3B SXM A 87 20.002 10.272 -9.731 1.00 11.31 O HETATM 0 HO3B SXM A 87 20.378 11.175 -9.790 1.00 11.31 H new HETATM 0 HO33 SXM A 87 10.297 11.634 -3.484 1.00 2.90 H new HETATM 0 HN41 SXM A 87 13.305 11.434 -9.911 1.00 6.44 H new HETATM 0 HN36 SXM A 87 10.665 11.922 -6.184 1.00 3.60 H new HETATM 0 H43A SXM A 87 14.117 8.049 -10.982 1.00 7.98 H new HETATM 0 H42A SXM A 87 12.779 8.734 -9.034 1.00 7.23 H new HETATM 0 H38A SXM A 87 11.878 13.227 -9.387 1.00 5.30 H new HETATM 0 H37A SXM A 87 9.549 13.076 -8.586 1.00 4.62 H new HETATM 0 H31B SXM A 87 8.400 14.506 -2.440 1.00 2.36 H new HETATM 0 H31A SXM A 87 9.895 13.803 -3.103 1.00 2.36 H new HETATM 0 H30B SXM A 87 6.138 11.878 -3.761 1.00 2.11 H new HETATM 0 H30A SXM A 87 6.229 13.363 -2.786 1.00 2.11 H new HETATM 0 H28A SXM A 87 7.837 10.803 -2.345 1.00 1.45 H new HETATM 0 H43 SXM A 87 14.066 9.683 -11.615 1.00 7.98 H new HETATM 0 H42 SXM A 87 11.939 9.053 -10.538 1.00 7.23 H new HETATM 0 H38 SXM A 87 12.487 12.914 -7.774 1.00 5.30 H new HETATM 0 H37 SXM A 87 10.440 14.286 -7.684 1.00 4.62 H new HETATM 0 H32 SXM A 87 8.045 11.031 -4.898 1.00 2.39 H new HETATM 0 H31 SXM A 87 8.714 14.571 -4.191 1.00 2.36 H new HETATM 0 H30 SXM A 87 6.463 13.440 -4.548 1.00 2.11 H new HETATM 0 H2A SXM A 87 18.015 8.534 -9.265 1.00 10.27 H new HETATM 0 H28 SXM A 87 7.758 12.256 -1.369 1.00 1.45 H new HETATM 0 H2 SXM A 87 18.650 8.243 -10.872 1.00 10.27 H new