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 160:sc= -0.106 (180deg=-0.594) USER MOD Single : A 1 MET N :NH3+ 133:sc= 0.017 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -80:sc= 1.85 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 104:sc= 1.23 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 -39:sc= 1.3 USER MOD Single : A 40 TYR OH : rot -158:sc= -1.19 USER MOD Single : A 46 MET CE :methyl -119:sc= -1.57 (180deg=-3.29!) USER MOD Single : A 48 THR OG1 : rot 71:sc= 0.322 USER MOD Single : A 54 SER OG : rot 82:sc= 0.415 USER MOD Single : A 56 TYR OH : rot 68:sc= 1.22 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -62:sc= 0.337 USER MOD Single : A 79 ASN : amide:sc= -2.31 K(o=-2.3,f=-1.5) USER MOD Single : A 87 SXM O33 : rot 150:sc= 0.0779 USER MOD Single : A 87 SXM O3B : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.697 -4.079 4.907 1.00 5.03 N ATOM 2 CA MET A 1 -18.679 -4.892 4.276 1.00 4.76 C ATOM 3 C MET A 1 -18.731 -4.691 2.777 1.00 3.89 C ATOM 4 O MET A 1 -19.807 -4.683 2.186 1.00 4.03 O ATOM 5 CB MET A 1 -18.795 -6.384 4.668 1.00 5.45 C ATOM 6 CG MET A 1 -20.116 -7.056 4.312 1.00 5.99 C ATOM 7 SD MET A 1 -20.176 -8.791 4.827 1.00 6.77 S ATOM 8 CE MET A 1 -20.019 -8.638 6.611 1.00 7.41 C ATOM 0 H1 MET A 1 -20.218 -4.652 5.601 1.00 5.03 H new ATOM 0 H2 MET A 1 -19.249 -3.274 5.389 1.00 5.03 H new ATOM 0 H3 MET A 1 -20.357 -3.726 4.185 1.00 5.03 H new ATOM 0 HA MET A 1 -17.703 -4.568 4.638 1.00 4.76 H new ATOM 0 HB2 MET A 1 -17.987 -6.932 4.184 1.00 5.45 H new ATOM 0 HB3 MET A 1 -18.641 -6.472 5.743 1.00 5.45 H new ATOM 0 HG2 MET A 1 -20.935 -6.512 4.784 1.00 5.99 H new ATOM 0 HG3 MET A 1 -20.272 -6.995 3.235 1.00 5.99 H new ATOM 0 HE1 MET A 1 -20.386 -9.547 7.088 1.00 7.41 H new ATOM 0 HE2 MET A 1 -18.971 -8.489 6.873 1.00 7.41 H new ATOM 0 HE3 MET A 1 -20.604 -7.785 6.956 1.00 7.41 H new ATOM 20 N ALA A 2 -17.582 -4.504 2.181 1.00 3.31 N ATOM 21 CA ALA A 2 -17.470 -4.240 0.764 1.00 2.65 C ATOM 22 C ALA A 2 -16.236 -4.929 0.227 1.00 1.95 C ATOM 23 O ALA A 2 -15.529 -5.611 0.983 1.00 2.26 O ATOM 24 CB ALA A 2 -17.363 -2.735 0.539 1.00 3.04 C ATOM 0 H ALA A 2 -16.686 -4.530 2.668 1.00 3.31 H new ATOM 0 HA ALA A 2 -18.350 -4.619 0.244 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -17.278 -2.532 -0.529 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -18.253 -2.244 0.932 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.481 -2.352 1.052 1.00 3.04 H new ATOM 30 N THR A 3 -15.972 -4.776 -1.052 1.00 1.57 N ATOM 31 CA THR A 3 -14.787 -5.336 -1.638 1.00 1.53 C ATOM 32 C THR A 3 -13.599 -4.465 -1.254 1.00 1.16 C ATOM 33 O THR A 3 -13.471 -3.323 -1.716 1.00 1.58 O ATOM 34 CB THR A 3 -14.927 -5.371 -3.158 1.00 2.24 C ATOM 35 OG1 THR A 3 -16.116 -6.104 -3.515 1.00 2.68 O ATOM 36 CG2 THR A 3 -13.717 -6.021 -3.822 1.00 3.11 C ATOM 0 H THR A 3 -16.568 -4.265 -1.703 1.00 1.57 H new ATOM 0 HA THR A 3 -14.639 -6.353 -1.275 1.00 1.53 H new ATOM 0 HB THR A 3 -14.995 -4.342 -3.511 1.00 2.24 H new ATOM 0 HG1 THR A 3 -16.207 -6.125 -4.491 1.00 2.68 H new ATOM 0 HG21 THR A 3 -13.855 -6.027 -4.903 1.00 3.11 H new ATOM 0 HG22 THR A 3 -12.819 -5.456 -3.574 1.00 3.11 H new ATOM 0 HG23 THR A 3 -13.612 -7.045 -3.464 1.00 3.11 H new ATOM 44 N LEU A 4 -12.789 -4.968 -0.365 1.00 1.02 N ATOM 45 CA LEU A 4 -11.635 -4.253 0.093 1.00 0.75 C ATOM 46 C LEU A 4 -10.408 -4.912 -0.469 1.00 0.71 C ATOM 47 O LEU A 4 -10.499 -5.914 -1.185 1.00 0.97 O ATOM 48 CB LEU A 4 -11.551 -4.258 1.631 1.00 0.70 C ATOM 49 CG LEU A 4 -12.774 -3.754 2.396 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.524 -3.773 3.889 1.00 1.20 C ATOM 51 CD2 LEU A 4 -13.192 -2.370 1.946 1.00 1.38 C ATOM 0 H LEU A 4 -12.912 -5.886 0.062 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.708 -3.218 -0.242 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.346 -5.278 1.955 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.694 -3.652 1.925 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.595 -4.435 2.172 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.409 -3.410 4.411 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.307 -4.792 4.209 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.675 -3.131 4.124 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -14.065 -2.050 2.515 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -12.373 -1.670 2.113 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.439 -2.392 0.885 1.00 1.38 H new ATOM 63 N LEU A 5 -9.274 -4.359 -0.170 1.00 0.58 N ATOM 64 CA LEU A 5 -8.039 -4.964 -0.548 1.00 0.50 C ATOM 65 C LEU A 5 -7.683 -5.987 0.481 1.00 0.43 C ATOM 66 O LEU A 5 -7.887 -5.754 1.683 1.00 0.50 O ATOM 67 CB LEU A 5 -6.911 -3.927 -0.655 1.00 0.47 C ATOM 68 CG LEU A 5 -7.056 -2.895 -1.738 1.00 0.53 C ATOM 69 CD1 LEU A 5 -5.845 -2.003 -1.749 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.223 -3.564 -3.068 1.00 0.97 C ATOM 0 H LEU A 5 -9.180 -3.481 0.340 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.157 -5.424 -1.529 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.829 -3.410 0.301 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -5.972 -4.458 -0.812 1.00 0.47 H new ATOM 0 HG LEU A 5 -7.941 -2.290 -1.542 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -5.951 -1.255 -2.535 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -5.751 -1.505 -0.784 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -4.954 -2.602 -1.936 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.327 -2.807 -3.845 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.349 -4.181 -3.277 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -8.114 -4.191 -3.050 1.00 0.97 H new ATOM 82 N THR A 6 -7.224 -7.118 0.051 1.00 0.40 N ATOM 83 CA THR A 6 -6.765 -8.102 0.972 1.00 0.44 C ATOM 84 C THR A 6 -5.335 -7.769 1.348 1.00 0.46 C ATOM 85 O THR A 6 -4.771 -6.761 0.860 1.00 0.49 O ATOM 86 CB THR A 6 -6.829 -9.527 0.376 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.064 -9.572 -0.847 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.267 -9.939 0.097 1.00 0.56 C ATOM 0 H THR A 6 -7.158 -7.381 -0.932 1.00 0.40 H new ATOM 0 HA THR A 6 -7.413 -8.090 1.848 1.00 0.44 H new ATOM 0 HB THR A 6 -6.409 -10.224 1.101 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.594 -9.192 -1.578 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.282 -10.945 -0.322 1.00 0.56 H new ATOM 0 HG22 THR A 6 -8.837 -9.924 1.026 1.00 0.56 H new ATOM 0 HG23 THR A 6 -8.713 -9.243 -0.614 1.00 0.56 H new ATOM 96 N THR A 7 -4.719 -8.601 2.126 1.00 0.49 N ATOM 97 CA THR A 7 -3.358 -8.390 2.461 1.00 0.51 C ATOM 98 C THR A 7 -2.490 -8.822 1.260 1.00 0.46 C ATOM 99 O THR A 7 -1.368 -8.362 1.080 1.00 0.47 O ATOM 100 CB THR A 7 -2.981 -9.175 3.734 1.00 0.64 C ATOM 101 OG1 THR A 7 -3.983 -8.933 4.753 1.00 1.09 O ATOM 102 CG2 THR A 7 -1.640 -8.714 4.256 1.00 0.92 C ATOM 0 H THR A 7 -5.142 -9.432 2.539 1.00 0.49 H new ATOM 0 HA THR A 7 -3.185 -7.335 2.674 1.00 0.51 H new ATOM 0 HB THR A 7 -2.929 -10.237 3.493 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.751 -9.430 5.565 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.386 -9.276 5.155 1.00 0.92 H new ATOM 0 HG22 THR A 7 -0.877 -8.881 3.496 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.688 -7.652 4.494 1.00 0.92 H new ATOM 110 N ASP A 8 -3.081 -9.638 0.391 1.00 0.51 N ATOM 111 CA ASP A 8 -2.392 -10.125 -0.787 1.00 0.54 C ATOM 112 C ASP A 8 -2.453 -9.082 -1.897 1.00 0.50 C ATOM 113 O ASP A 8 -1.451 -8.852 -2.587 1.00 0.52 O ATOM 114 CB ASP A 8 -2.963 -11.461 -1.249 1.00 0.69 C ATOM 115 CG ASP A 8 -2.181 -12.063 -2.392 1.00 1.24 C ATOM 116 OD1 ASP A 8 -1.071 -12.581 -2.154 1.00 1.37 O ATOM 117 OD2 ASP A 8 -2.648 -11.978 -3.570 1.00 2.13 O ATOM 0 H ASP A 8 -4.040 -9.973 0.487 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.346 -10.294 -0.531 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -2.970 -12.158 -0.411 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -4.000 -11.322 -1.556 1.00 0.69 H new ATOM 122 N ASP A 9 -3.631 -8.425 -2.042 1.00 0.50 N ATOM 123 CA ASP A 9 -3.804 -7.299 -3.005 1.00 0.55 C ATOM 124 C ASP A 9 -2.777 -6.251 -2.726 1.00 0.47 C ATOM 125 O ASP A 9 -2.038 -5.820 -3.622 1.00 0.49 O ATOM 126 CB ASP A 9 -5.172 -6.592 -2.881 1.00 0.69 C ATOM 127 CG ASP A 9 -6.353 -7.341 -3.412 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.548 -7.352 -4.651 1.00 1.24 O ATOM 129 OD2 ASP A 9 -7.078 -7.979 -2.612 1.00 1.94 O ATOM 0 H ASP A 9 -4.472 -8.650 -1.510 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.715 -7.739 -3.998 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.350 -6.373 -1.828 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.112 -5.635 -3.400 1.00 0.69 H new ATOM 134 N LEU A 10 -2.740 -5.851 -1.463 1.00 0.43 N ATOM 135 CA LEU A 10 -1.823 -4.856 -0.969 1.00 0.41 C ATOM 136 C LEU A 10 -0.394 -5.280 -1.256 1.00 0.37 C ATOM 137 O LEU A 10 0.379 -4.517 -1.808 1.00 0.42 O ATOM 138 CB LEU A 10 -2.024 -4.691 0.547 1.00 0.44 C ATOM 139 CG LEU A 10 -1.109 -3.690 1.264 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.366 -2.273 0.786 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.284 -3.791 2.769 1.00 0.79 C ATOM 0 H LEU A 10 -3.363 -6.222 -0.745 1.00 0.43 H new ATOM 0 HA LEU A 10 -2.015 -3.906 -1.468 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.057 -4.391 0.721 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.892 -5.667 1.015 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.077 -3.942 1.020 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.703 -1.586 1.312 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.177 -2.211 -0.286 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.403 -2.003 0.988 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.627 -3.074 3.261 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.320 -3.573 3.030 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.031 -4.799 3.098 1.00 0.79 H new ATOM 153 N ARG A 11 -0.087 -6.522 -0.927 1.00 0.36 N ATOM 154 CA ARG A 11 1.245 -7.052 -1.061 1.00 0.37 C ATOM 155 C ARG A 11 1.743 -7.063 -2.498 1.00 0.37 C ATOM 156 O ARG A 11 2.721 -6.443 -2.781 1.00 0.37 O ATOM 157 CB ARG A 11 1.337 -8.439 -0.471 1.00 0.40 C ATOM 158 CG ARG A 11 2.739 -8.987 -0.437 1.00 0.50 C ATOM 159 CD ARG A 11 2.779 -10.335 0.223 1.00 0.59 C ATOM 160 NE ARG A 11 1.941 -11.309 -0.467 1.00 0.96 N ATOM 161 CZ ARG A 11 2.395 -12.428 -1.016 1.00 1.40 C ATOM 162 NH1 ARG A 11 3.708 -12.696 -1.007 1.00 1.74 N ATOM 163 NH2 ARG A 11 1.545 -13.249 -1.613 1.00 2.00 N ATOM 0 H ARG A 11 -0.764 -7.190 -0.558 1.00 0.36 H new ATOM 0 HA ARG A 11 1.894 -6.377 -0.503 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.938 -8.421 0.543 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.706 -9.114 -1.050 1.00 0.40 H new ATOM 0 HG2 ARG A 11 3.127 -9.065 -1.453 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.389 -8.297 0.100 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.807 -10.695 0.248 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.449 -10.242 1.258 1.00 0.59 H new ATOM 0 HE ARG A 11 0.941 -11.117 -0.532 1.00 0.96 H new ATOM 0 HH11 ARG A 11 4.360 -12.039 -0.578 1.00 1.74 H new ATOM 0 HH12 ARG A 11 4.056 -13.557 -1.429 1.00 1.74 H new ATOM 0 HH21 ARG A 11 0.552 -13.018 -1.647 1.00 2.00 H new ATOM 0 HH22 ARG A 11 1.883 -14.112 -2.038 1.00 2.00 H new ATOM 177 N ARG A 12 1.054 -7.732 -3.406 1.00 0.39 N ATOM 178 CA ARG A 12 1.575 -7.857 -4.776 1.00 0.42 C ATOM 179 C ARG A 12 1.684 -6.535 -5.511 1.00 0.42 C ATOM 180 O ARG A 12 2.604 -6.345 -6.307 1.00 0.49 O ATOM 181 CB ARG A 12 0.853 -8.930 -5.590 1.00 0.52 C ATOM 182 CG ARG A 12 1.226 -10.343 -5.173 1.00 1.15 C ATOM 183 CD ARG A 12 2.672 -10.676 -5.556 1.00 1.30 C ATOM 184 NE ARG A 12 3.123 -11.934 -4.965 1.00 1.59 N ATOM 185 CZ ARG A 12 4.415 -12.273 -4.816 1.00 2.08 C ATOM 186 NH1 ARG A 12 5.360 -11.562 -5.426 1.00 2.14 N ATOM 187 NH2 ARG A 12 4.742 -13.351 -4.134 1.00 2.82 N ATOM 0 H ARG A 12 0.157 -8.189 -3.238 1.00 0.39 H new ATOM 0 HA ARG A 12 2.602 -8.203 -4.659 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.223 -8.797 -5.482 1.00 0.52 H new ATOM 0 HB3 ARG A 12 1.086 -8.795 -6.646 1.00 0.52 H new ATOM 0 HG2 ARG A 12 1.099 -10.451 -4.096 1.00 1.15 H new ATOM 0 HG3 ARG A 12 0.550 -11.054 -5.647 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.754 -10.736 -6.641 1.00 1.30 H new ATOM 0 HD3 ARG A 12 3.328 -9.868 -5.231 1.00 1.30 H new ATOM 0 HE ARG A 12 2.414 -12.595 -4.646 1.00 1.59 H new ATOM 0 HH11 ARG A 12 5.103 -10.762 -6.005 1.00 2.14 H new ATOM 0 HH12 ARG A 12 6.341 -11.817 -5.315 1.00 2.14 H new ATOM 0 HH21 ARG A 12 4.014 -13.931 -3.717 1.00 2.82 H new ATOM 0 HH22 ARG A 12 5.723 -13.606 -4.023 1.00 2.82 H new ATOM 201 N ALA A 13 0.800 -5.607 -5.211 1.00 0.41 N ATOM 202 CA ALA A 13 0.876 -4.292 -5.813 1.00 0.47 C ATOM 203 C ALA A 13 2.062 -3.537 -5.236 1.00 0.43 C ATOM 204 O ALA A 13 2.714 -2.764 -5.928 1.00 0.48 O ATOM 205 CB ALA A 13 -0.404 -3.523 -5.584 1.00 0.55 C ATOM 0 H ALA A 13 0.026 -5.736 -4.559 1.00 0.41 H new ATOM 0 HA ALA A 13 1.012 -4.403 -6.889 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.324 -2.538 -6.045 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.239 -4.065 -6.028 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.574 -3.410 -4.513 1.00 0.55 H new ATOM 211 N LEU A 14 2.333 -3.799 -3.972 1.00 0.39 N ATOM 212 CA LEU A 14 3.450 -3.221 -3.239 1.00 0.40 C ATOM 213 C LEU A 14 4.756 -3.746 -3.833 1.00 0.39 C ATOM 214 O LEU A 14 5.635 -2.969 -4.236 1.00 0.46 O ATOM 215 CB LEU A 14 3.337 -3.667 -1.776 1.00 0.44 C ATOM 216 CG LEU A 14 4.292 -3.073 -0.778 1.00 0.43 C ATOM 217 CD1 LEU A 14 3.942 -1.624 -0.514 1.00 0.81 C ATOM 218 CD2 LEU A 14 4.288 -3.891 0.500 1.00 0.70 C ATOM 0 H LEU A 14 1.769 -4.436 -3.409 1.00 0.39 H new ATOM 0 HA LEU A 14 3.435 -2.133 -3.304 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.324 -3.449 -1.438 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.456 -4.750 -1.748 1.00 0.44 H new ATOM 0 HG LEU A 14 5.302 -3.100 -1.188 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.642 -1.207 0.210 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.003 -1.060 -1.444 1.00 0.81 H new ATOM 0 HD13 LEU A 14 2.929 -1.561 -0.118 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.983 -3.452 1.215 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.284 -3.896 0.925 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.593 -4.914 0.278 1.00 0.70 H new ATOM 230 N VAL A 15 4.835 -5.073 -3.908 1.00 0.38 N ATOM 231 CA VAL A 15 5.974 -5.813 -4.454 1.00 0.44 C ATOM 232 C VAL A 15 6.328 -5.277 -5.854 1.00 0.47 C ATOM 233 O VAL A 15 7.471 -4.895 -6.129 1.00 0.54 O ATOM 234 CB VAL A 15 5.618 -7.339 -4.553 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.757 -8.134 -5.113 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.250 -7.909 -3.204 1.00 0.55 C ATOM 0 H VAL A 15 4.086 -5.683 -3.581 1.00 0.38 H new ATOM 0 HA VAL A 15 6.830 -5.682 -3.792 1.00 0.44 H new ATOM 0 HB VAL A 15 4.762 -7.412 -5.224 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.475 -9.185 -5.167 1.00 0.64 H new ATOM 0 HG12 VAL A 15 6.998 -7.771 -6.112 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.629 -8.025 -4.468 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.009 -8.967 -3.309 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.090 -7.794 -2.519 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.384 -7.378 -2.808 1.00 0.55 H new ATOM 246 N GLU A 16 5.345 -5.240 -6.726 1.00 0.48 N ATOM 247 CA GLU A 16 5.547 -4.763 -8.091 1.00 0.58 C ATOM 248 C GLU A 16 5.901 -3.271 -8.175 1.00 0.59 C ATOM 249 O GLU A 16 6.493 -2.824 -9.163 1.00 0.74 O ATOM 250 CB GLU A 16 4.330 -5.060 -8.952 1.00 0.69 C ATOM 251 CG GLU A 16 4.136 -6.527 -9.248 1.00 1.08 C ATOM 252 CD GLU A 16 5.319 -7.105 -9.973 1.00 1.37 C ATOM 253 OE1 GLU A 16 5.513 -6.788 -11.169 1.00 1.75 O ATOM 254 OE2 GLU A 16 6.072 -7.892 -9.376 1.00 1.79 O ATOM 0 H GLU A 16 4.390 -5.534 -6.520 1.00 0.48 H new ATOM 0 HA GLU A 16 6.409 -5.310 -8.473 1.00 0.58 H new ATOM 0 HB2 GLU A 16 3.440 -4.679 -8.450 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.422 -4.518 -9.893 1.00 0.69 H new ATOM 0 HG2 GLU A 16 3.979 -7.069 -8.316 1.00 1.08 H new ATOM 0 HG3 GLU A 16 3.238 -6.662 -9.850 1.00 1.08 H new ATOM 261 N SER A 17 5.571 -2.517 -7.159 1.00 0.55 N ATOM 262 CA SER A 17 5.816 -1.092 -7.186 1.00 0.62 C ATOM 263 C SER A 17 7.086 -0.696 -6.441 1.00 0.66 C ATOM 264 O SER A 17 7.453 0.483 -6.424 1.00 0.81 O ATOM 265 CB SER A 17 4.623 -0.343 -6.646 1.00 0.66 C ATOM 266 OG SER A 17 3.455 -0.670 -7.385 1.00 1.19 O ATOM 0 H SER A 17 5.133 -2.861 -6.304 1.00 0.55 H new ATOM 0 HA SER A 17 5.969 -0.816 -8.229 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.476 -0.590 -5.595 1.00 0.66 H new ATOM 0 HB3 SER A 17 4.805 0.730 -6.699 1.00 0.66 H new ATOM 0 HG SER A 17 2.900 -1.286 -6.863 1.00 1.19 H new ATOM 272 N ALA A 18 7.767 -1.666 -5.825 1.00 0.59 N ATOM 273 CA ALA A 18 9.026 -1.374 -5.147 1.00 0.69 C ATOM 274 C ALA A 18 10.040 -0.926 -6.172 1.00 0.94 C ATOM 275 O ALA A 18 10.876 -0.060 -5.916 1.00 1.31 O ATOM 276 CB ALA A 18 9.540 -2.580 -4.408 1.00 0.71 C ATOM 0 H ALA A 18 7.473 -2.642 -5.783 1.00 0.59 H new ATOM 0 HA ALA A 18 8.857 -0.584 -4.415 1.00 0.69 H new ATOM 0 HB1 ALA A 18 10.479 -2.331 -3.913 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.808 -2.889 -3.662 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.706 -3.395 -5.113 1.00 0.71 H new ATOM 282 N GLY A 19 9.972 -1.541 -7.321 1.00 0.84 N ATOM 283 CA GLY A 19 10.788 -1.131 -8.429 1.00 1.12 C ATOM 284 C GLY A 19 11.053 -2.270 -9.349 1.00 1.09 C ATOM 285 O GLY A 19 11.029 -2.125 -10.567 1.00 1.38 O ATOM 0 H GLY A 19 9.357 -2.331 -7.514 1.00 0.84 H new ATOM 0 HA2 GLY A 19 10.291 -0.328 -8.973 1.00 1.12 H new ATOM 0 HA3 GLY A 19 11.732 -0.730 -8.061 1.00 1.12 H new ATOM 289 N GLU A 20 11.272 -3.402 -8.768 1.00 1.07 N ATOM 290 CA GLU A 20 11.581 -4.590 -9.506 1.00 1.31 C ATOM 291 C GLU A 20 10.327 -5.398 -9.772 1.00 1.32 C ATOM 292 O GLU A 20 9.281 -5.169 -9.148 1.00 1.70 O ATOM 293 CB GLU A 20 12.549 -5.454 -8.692 1.00 1.70 C ATOM 294 CG GLU A 20 13.853 -4.769 -8.338 1.00 2.51 C ATOM 295 CD GLU A 20 14.605 -4.334 -9.556 1.00 3.05 C ATOM 296 OE1 GLU A 20 15.127 -5.192 -10.286 1.00 3.30 O ATOM 297 OE2 GLU A 20 14.713 -3.125 -9.791 1.00 3.58 O ATOM 0 H GLU A 20 11.242 -3.534 -7.757 1.00 1.07 H new ATOM 0 HA GLU A 20 12.029 -4.298 -10.456 1.00 1.31 H new ATOM 0 HB2 GLU A 20 12.054 -5.764 -7.772 1.00 1.70 H new ATOM 0 HB3 GLU A 20 12.770 -6.360 -9.256 1.00 1.70 H new ATOM 0 HG2 GLU A 20 13.648 -3.902 -7.709 1.00 2.51 H new ATOM 0 HG3 GLU A 20 14.472 -5.448 -7.753 1.00 2.51 H new ATOM 304 N THR A 21 10.417 -6.295 -10.716 1.00 1.59 N ATOM 305 CA THR A 21 9.409 -7.300 -10.913 1.00 1.78 C ATOM 306 C THR A 21 9.626 -8.272 -9.755 1.00 1.49 C ATOM 307 O THR A 21 10.638 -8.977 -9.720 1.00 1.79 O ATOM 308 CB THR A 21 9.652 -7.991 -12.262 1.00 2.25 C ATOM 309 OG1 THR A 21 9.714 -6.982 -13.293 1.00 2.61 O ATOM 310 CG2 THR A 21 8.527 -8.956 -12.580 1.00 2.75 C ATOM 0 H THR A 21 11.195 -6.349 -11.373 1.00 1.59 H new ATOM 0 HA THR A 21 8.392 -6.907 -10.930 1.00 1.78 H new ATOM 0 HB THR A 21 10.587 -8.550 -12.213 1.00 2.25 H new ATOM 0 HG1 THR A 21 9.871 -7.410 -14.161 1.00 2.61 H new ATOM 0 HG21 THR A 21 8.719 -9.435 -13.540 1.00 2.75 H new ATOM 0 HG22 THR A 21 8.468 -9.716 -11.801 1.00 2.75 H new ATOM 0 HG23 THR A 21 7.584 -8.412 -12.628 1.00 2.75 H new ATOM 318 N ASP A 22 8.725 -8.232 -8.790 1.00 1.18 N ATOM 319 CA ASP A 22 8.931 -8.840 -7.479 1.00 0.96 C ATOM 320 C ASP A 22 9.984 -8.067 -6.719 1.00 0.88 C ATOM 321 O ASP A 22 11.140 -8.490 -6.609 1.00 1.33 O ATOM 322 CB ASP A 22 9.255 -10.348 -7.464 1.00 1.20 C ATOM 323 CG ASP A 22 8.056 -11.262 -7.436 1.00 1.45 C ATOM 324 OD1 ASP A 22 7.289 -11.331 -8.444 1.00 2.09 O ATOM 325 OD2 ASP A 22 7.868 -11.969 -6.411 1.00 1.65 O ATOM 0 H ASP A 22 7.820 -7.773 -8.891 1.00 1.18 H new ATOM 0 HA ASP A 22 7.959 -8.777 -6.990 1.00 0.96 H new ATOM 0 HB2 ASP A 22 9.851 -10.584 -8.345 1.00 1.20 H new ATOM 0 HB3 ASP A 22 9.875 -10.561 -6.593 1.00 1.20 H new ATOM 330 N GLY A 23 9.602 -6.891 -6.291 1.00 0.62 N ATOM 331 CA GLY A 23 10.443 -6.045 -5.521 1.00 0.64 C ATOM 332 C GLY A 23 10.009 -6.118 -4.090 1.00 0.74 C ATOM 333 O GLY A 23 9.041 -5.492 -3.723 1.00 1.25 O ATOM 0 H GLY A 23 8.679 -6.498 -6.477 1.00 0.62 H new ATOM 0 HA2 GLY A 23 11.483 -6.356 -5.618 1.00 0.64 H new ATOM 0 HA3 GLY A 23 10.382 -5.019 -5.883 1.00 0.64 H new ATOM 337 N THR A 24 10.690 -6.938 -3.321 1.00 0.68 N ATOM 338 CA THR A 24 10.382 -7.151 -1.912 1.00 0.78 C ATOM 339 C THR A 24 9.033 -7.911 -1.793 1.00 0.70 C ATOM 340 O THR A 24 7.977 -7.327 -1.749 1.00 0.94 O ATOM 341 CB THR A 24 10.361 -5.800 -1.119 1.00 1.01 C ATOM 342 OG1 THR A 24 11.583 -5.062 -1.401 1.00 1.78 O ATOM 343 CG2 THR A 24 10.301 -6.055 0.380 1.00 0.96 C ATOM 0 H THR A 24 11.484 -7.485 -3.654 1.00 0.68 H new ATOM 0 HA THR A 24 11.167 -7.759 -1.463 1.00 0.78 H new ATOM 0 HB THR A 24 9.481 -5.235 -1.427 1.00 1.01 H new ATOM 0 HG1 THR A 24 11.574 -4.215 -0.909 1.00 1.78 H new ATOM 0 HG21 THR A 24 10.287 -5.103 0.911 1.00 0.96 H new ATOM 0 HG22 THR A 24 9.397 -6.616 0.618 1.00 0.96 H new ATOM 0 HG23 THR A 24 11.175 -6.629 0.687 1.00 0.96 H new ATOM 351 N ASP A 25 9.124 -9.227 -1.881 1.00 0.63 N ATOM 352 CA ASP A 25 7.971 -10.161 -1.851 1.00 0.57 C ATOM 353 C ASP A 25 7.084 -10.008 -0.611 1.00 0.74 C ATOM 354 O ASP A 25 5.859 -10.126 -0.710 1.00 1.73 O ATOM 355 CB ASP A 25 8.492 -11.614 -1.927 1.00 0.66 C ATOM 356 CG ASP A 25 7.402 -12.687 -1.936 1.00 1.34 C ATOM 357 OD1 ASP A 25 6.844 -13.025 -0.861 1.00 1.86 O ATOM 358 OD2 ASP A 25 7.118 -13.253 -3.016 1.00 2.00 O ATOM 0 H ASP A 25 10.019 -9.706 -1.978 1.00 0.63 H new ATOM 0 HA ASP A 25 7.349 -9.916 -2.712 1.00 0.57 H new ATOM 0 HB2 ASP A 25 9.096 -11.722 -2.828 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.152 -11.793 -1.078 1.00 0.66 H new ATOM 363 N LEU A 26 7.705 -9.736 0.535 1.00 0.53 N ATOM 364 CA LEU A 26 7.015 -9.702 1.838 1.00 0.46 C ATOM 365 C LEU A 26 6.354 -11.033 2.139 1.00 0.60 C ATOM 366 O LEU A 26 5.153 -11.216 1.929 1.00 0.86 O ATOM 367 CB LEU A 26 5.975 -8.553 2.025 1.00 0.43 C ATOM 368 CG LEU A 26 6.479 -7.117 2.212 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.603 -7.044 3.221 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.839 -6.457 0.911 1.00 0.79 C ATOM 0 H LEU A 26 8.703 -9.532 0.594 1.00 0.53 H new ATOM 0 HA LEU A 26 7.814 -9.494 2.550 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.317 -8.560 1.156 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.362 -8.802 2.891 1.00 0.43 H new ATOM 0 HG LEU A 26 5.646 -6.545 2.620 1.00 0.42 H new ATOM 0 HD11 LEU A 26 7.932 -6.010 3.325 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.251 -7.411 4.185 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.437 -7.658 2.881 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.189 -5.443 1.102 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.628 -7.027 0.420 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.961 -6.422 0.266 1.00 0.79 H new ATOM 382 N SER A 27 7.122 -11.962 2.584 1.00 0.69 N ATOM 383 CA SER A 27 6.601 -13.256 2.883 1.00 0.87 C ATOM 384 C SER A 27 6.264 -13.331 4.371 1.00 0.86 C ATOM 385 O SER A 27 7.148 -13.238 5.222 1.00 1.38 O ATOM 386 CB SER A 27 7.625 -14.310 2.502 1.00 1.31 C ATOM 387 OG SER A 27 8.095 -14.112 1.164 1.00 1.77 O ATOM 0 H SER A 27 8.122 -11.853 2.752 1.00 0.69 H new ATOM 0 HA SER A 27 5.690 -13.438 2.312 1.00 0.87 H new ATOM 0 HB2 SER A 27 8.465 -14.272 3.195 1.00 1.31 H new ATOM 0 HB3 SER A 27 7.182 -15.302 2.592 1.00 1.31 H new ATOM 0 HG SER A 27 7.347 -13.844 0.591 1.00 1.77 H new ATOM 393 N GLY A 28 4.996 -13.441 4.675 1.00 0.85 N ATOM 394 CA GLY A 28 4.574 -13.530 6.046 1.00 1.04 C ATOM 395 C GLY A 28 3.618 -12.423 6.387 1.00 0.98 C ATOM 396 O GLY A 28 2.893 -11.940 5.515 1.00 1.37 O ATOM 0 H GLY A 28 4.240 -13.471 3.991 1.00 0.85 H new ATOM 0 HA2 GLY A 28 4.097 -14.494 6.222 1.00 1.04 H new ATOM 0 HA3 GLY A 28 5.443 -13.480 6.702 1.00 1.04 H new ATOM 400 N ASP A 29 3.586 -12.035 7.632 1.00 0.88 N ATOM 401 CA ASP A 29 2.734 -10.948 8.089 1.00 0.85 C ATOM 402 C ASP A 29 3.538 -9.681 8.099 1.00 0.73 C ATOM 403 O ASP A 29 4.322 -9.430 9.017 1.00 0.93 O ATOM 404 CB ASP A 29 2.130 -11.234 9.473 1.00 1.08 C ATOM 405 CG ASP A 29 1.179 -12.401 9.468 1.00 1.69 C ATOM 406 OD1 ASP A 29 -0.032 -12.205 9.226 1.00 2.15 O ATOM 407 OD2 ASP A 29 1.631 -13.558 9.695 1.00 2.39 O ATOM 0 H ASP A 29 4.149 -12.459 8.369 1.00 0.88 H new ATOM 0 HA ASP A 29 1.892 -10.845 7.404 1.00 0.85 H new ATOM 0 HB2 ASP A 29 2.935 -11.431 10.181 1.00 1.08 H new ATOM 0 HB3 ASP A 29 1.605 -10.346 9.825 1.00 1.08 H new ATOM 412 N PHE A 30 3.361 -8.886 7.073 1.00 0.56 N ATOM 413 CA PHE A 30 4.208 -7.730 6.867 1.00 0.50 C ATOM 414 C PHE A 30 3.608 -6.434 7.384 1.00 0.41 C ATOM 415 O PHE A 30 4.205 -5.387 7.223 1.00 0.40 O ATOM 416 CB PHE A 30 4.604 -7.589 5.384 1.00 0.50 C ATOM 417 CG PHE A 30 3.452 -7.364 4.438 1.00 0.43 C ATOM 418 CD1 PHE A 30 3.023 -6.079 4.140 1.00 0.42 C ATOM 419 CD2 PHE A 30 2.800 -8.430 3.851 1.00 0.50 C ATOM 420 CE1 PHE A 30 1.970 -5.864 3.283 1.00 0.45 C ATOM 421 CE2 PHE A 30 1.745 -8.217 2.992 1.00 0.53 C ATOM 422 CZ PHE A 30 1.329 -6.933 2.710 1.00 0.50 C ATOM 0 H PHE A 30 2.638 -9.016 6.365 1.00 0.56 H new ATOM 0 HA PHE A 30 5.104 -7.911 7.461 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.302 -6.758 5.287 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.136 -8.490 5.078 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.524 -5.234 4.588 1.00 0.42 H new ATOM 0 HD2 PHE A 30 3.120 -9.439 4.067 1.00 0.50 H new ATOM 0 HE1 PHE A 30 1.648 -4.857 3.062 1.00 0.45 H new ATOM 0 HE2 PHE A 30 1.242 -9.058 2.538 1.00 0.53 H new ATOM 0 HZ PHE A 30 0.499 -6.769 2.039 1.00 0.50 H new ATOM 432 N LEU A 31 2.454 -6.493 8.035 1.00 0.43 N ATOM 433 CA LEU A 31 1.832 -5.264 8.549 1.00 0.44 C ATOM 434 C LEU A 31 2.618 -4.760 9.746 1.00 0.52 C ATOM 435 O LEU A 31 2.534 -3.592 10.121 1.00 0.66 O ATOM 436 CB LEU A 31 0.341 -5.455 8.934 1.00 0.52 C ATOM 437 CG LEU A 31 -0.666 -5.816 7.818 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.617 -4.831 6.672 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.483 -7.232 7.324 1.00 1.47 C ATOM 0 H LEU A 31 1.935 -7.351 8.220 1.00 0.43 H new ATOM 0 HA LEU A 31 1.855 -4.529 7.744 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.291 -6.237 9.692 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.001 -4.533 9.404 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.658 -5.752 8.265 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.340 -5.123 5.910 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -0.859 -3.834 7.039 1.00 0.88 H new ATOM 0 HD13 LEU A 31 0.383 -4.826 6.239 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.212 -7.441 6.541 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.524 -7.350 6.924 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.629 -7.927 8.151 1.00 1.47 H new ATOM 451 N ASP A 32 3.379 -5.670 10.327 1.00 0.60 N ATOM 452 CA ASP A 32 4.260 -5.387 11.454 1.00 0.84 C ATOM 453 C ASP A 32 5.498 -4.640 10.991 1.00 0.71 C ATOM 454 O ASP A 32 6.048 -3.809 11.712 1.00 0.85 O ATOM 455 CB ASP A 32 4.690 -6.702 12.110 1.00 1.20 C ATOM 456 CG ASP A 32 5.676 -6.511 13.243 1.00 1.57 C ATOM 457 OD1 ASP A 32 5.241 -6.158 14.368 1.00 2.05 O ATOM 458 OD2 ASP A 32 6.889 -6.738 13.043 1.00 2.21 O ATOM 0 H ASP A 32 3.405 -6.644 10.026 1.00 0.60 H new ATOM 0 HA ASP A 32 3.718 -4.769 12.170 1.00 0.84 H new ATOM 0 HB2 ASP A 32 3.807 -7.217 12.489 1.00 1.20 H new ATOM 0 HB3 ASP A 32 5.136 -7.348 11.354 1.00 1.20 H new ATOM 463 N LEU A 33 5.905 -4.913 9.777 1.00 0.55 N ATOM 464 CA LEU A 33 7.123 -4.362 9.238 1.00 0.52 C ATOM 465 C LEU A 33 6.875 -3.004 8.629 1.00 0.51 C ATOM 466 O LEU A 33 6.057 -2.851 7.726 1.00 0.77 O ATOM 467 CB LEU A 33 7.774 -5.306 8.194 1.00 0.60 C ATOM 468 CG LEU A 33 8.400 -6.631 8.698 1.00 0.84 C ATOM 469 CD1 LEU A 33 9.438 -6.377 9.780 1.00 1.48 C ATOM 470 CD2 LEU A 33 7.349 -7.633 9.167 1.00 1.44 C ATOM 0 H LEU A 33 5.401 -5.524 9.134 1.00 0.55 H new ATOM 0 HA LEU A 33 7.820 -4.254 10.069 1.00 0.52 H new ATOM 0 HB2 LEU A 33 7.016 -5.557 7.452 1.00 0.60 H new ATOM 0 HB3 LEU A 33 8.552 -4.745 7.677 1.00 0.60 H new ATOM 0 HG LEU A 33 8.905 -7.081 7.844 1.00 0.84 H new ATOM 0 HD11 LEU A 33 9.858 -7.327 10.112 1.00 1.48 H new ATOM 0 HD12 LEU A 33 10.234 -5.748 9.380 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.968 -5.874 10.625 1.00 1.48 H new ATOM 0 HD21 LEU A 33 7.841 -8.543 9.510 1.00 1.44 H new ATOM 0 HD22 LEU A 33 6.774 -7.201 9.986 1.00 1.44 H new ATOM 0 HD23 LEU A 33 6.680 -7.872 8.341 1.00 1.44 H new ATOM 482 N ARG A 34 7.569 -2.020 9.139 1.00 0.35 N ATOM 483 CA ARG A 34 7.466 -0.669 8.640 1.00 0.37 C ATOM 484 C ARG A 34 8.144 -0.579 7.288 1.00 0.37 C ATOM 485 O ARG A 34 9.135 -1.287 7.040 1.00 0.49 O ATOM 486 CB ARG A 34 8.154 0.288 9.599 1.00 0.44 C ATOM 487 CG ARG A 34 7.559 0.314 10.993 1.00 0.53 C ATOM 488 CD ARG A 34 8.369 1.208 11.904 1.00 0.95 C ATOM 489 NE ARG A 34 8.442 2.569 11.391 1.00 1.56 N ATOM 490 CZ ARG A 34 9.384 3.460 11.675 1.00 2.31 C ATOM 491 NH1 ARG A 34 10.426 3.121 12.429 1.00 2.63 N ATOM 492 NH2 ARG A 34 9.294 4.678 11.160 1.00 3.28 N ATOM 0 H ARG A 34 8.223 -2.131 9.914 1.00 0.35 H new ATOM 0 HA ARG A 34 6.413 -0.402 8.549 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.207 0.016 9.672 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.113 1.294 9.181 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.530 0.670 10.948 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.529 -0.697 11.400 1.00 0.53 H new ATOM 0 HD2 ARG A 34 7.922 1.217 12.898 1.00 0.95 H new ATOM 0 HD3 ARG A 34 9.376 0.804 12.011 1.00 0.95 H new ATOM 0 HE ARG A 34 7.701 2.865 10.755 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.505 2.171 12.793 1.00 2.63 H new ATOM 0 HH12 ARG A 34 11.146 3.811 12.643 1.00 2.63 H new ATOM 0 HH21 ARG A 34 8.509 4.919 10.555 1.00 3.28 H new ATOM 0 HH22 ARG A 34 10.010 5.374 11.369 1.00 3.28 H new ATOM 506 N PHE A 35 7.654 0.300 6.432 1.00 0.32 N ATOM 507 CA PHE A 35 8.241 0.493 5.116 1.00 0.35 C ATOM 508 C PHE A 35 9.674 0.980 5.220 1.00 0.46 C ATOM 509 O PHE A 35 10.523 0.617 4.410 1.00 0.53 O ATOM 510 CB PHE A 35 7.399 1.426 4.255 1.00 0.33 C ATOM 511 CG PHE A 35 6.112 0.809 3.799 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.104 -0.342 3.058 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.908 1.384 4.132 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.920 -0.918 2.653 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.727 0.822 3.735 1.00 0.44 C ATOM 516 CZ PHE A 35 3.751 -0.326 2.922 1.00 0.53 C ATOM 0 H PHE A 35 6.848 0.894 6.625 1.00 0.32 H new ATOM 0 HA PHE A 35 8.255 -0.478 4.621 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.180 2.332 4.820 1.00 0.33 H new ATOM 0 HB3 PHE A 35 7.979 1.727 3.383 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.041 -0.806 2.787 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.895 2.293 4.716 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.936 -1.854 2.115 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.786 1.254 4.042 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.833 -0.726 2.518 1.00 0.53 H new ATOM 526 N GLU A 36 9.934 1.738 6.266 1.00 0.59 N ATOM 527 CA GLU A 36 11.266 2.247 6.589 1.00 0.80 C ATOM 528 C GLU A 36 12.267 1.086 6.714 1.00 0.82 C ATOM 529 O GLU A 36 13.420 1.190 6.308 1.00 0.94 O ATOM 530 CB GLU A 36 11.201 2.962 7.936 1.00 1.02 C ATOM 531 CG GLU A 36 10.179 4.080 8.021 1.00 1.13 C ATOM 532 CD GLU A 36 10.513 5.267 7.168 1.00 1.46 C ATOM 533 OE1 GLU A 36 11.349 6.095 7.568 1.00 1.95 O ATOM 534 OE2 GLU A 36 9.958 5.376 6.054 1.00 1.87 O ATOM 0 H GLU A 36 9.217 2.027 6.932 1.00 0.59 H new ATOM 0 HA GLU A 36 11.589 2.923 5.797 1.00 0.80 H new ATOM 0 HB2 GLU A 36 10.978 2.227 8.710 1.00 1.02 H new ATOM 0 HB3 GLU A 36 12.186 3.373 8.160 1.00 1.02 H new ATOM 0 HG2 GLU A 36 9.204 3.693 7.724 1.00 1.13 H new ATOM 0 HG3 GLU A 36 10.091 4.402 9.059 1.00 1.13 H new ATOM 541 N ASP A 37 11.782 -0.028 7.237 1.00 0.76 N ATOM 542 CA ASP A 37 12.612 -1.190 7.526 1.00 0.84 C ATOM 543 C ASP A 37 12.784 -2.051 6.289 1.00 0.79 C ATOM 544 O ASP A 37 13.876 -2.520 5.993 1.00 0.97 O ATOM 545 CB ASP A 37 11.966 -2.027 8.636 1.00 0.93 C ATOM 546 CG ASP A 37 12.848 -3.154 9.133 1.00 1.26 C ATOM 547 OD1 ASP A 37 12.869 -4.240 8.528 1.00 1.98 O ATOM 548 OD2 ASP A 37 13.531 -2.974 10.171 1.00 1.31 O ATOM 0 H ASP A 37 10.798 -0.154 7.475 1.00 0.76 H new ATOM 0 HA ASP A 37 13.591 -0.837 7.849 1.00 0.84 H new ATOM 0 HB2 ASP A 37 11.716 -1.375 9.473 1.00 0.93 H new ATOM 0 HB3 ASP A 37 11.029 -2.445 8.267 1.00 0.93 H new ATOM 553 N ILE A 38 11.711 -2.216 5.537 1.00 0.62 N ATOM 554 CA ILE A 38 11.717 -3.109 4.375 1.00 0.62 C ATOM 555 C ILE A 38 12.174 -2.433 3.077 1.00 0.63 C ATOM 556 O ILE A 38 11.954 -2.956 1.978 1.00 0.69 O ATOM 557 CB ILE A 38 10.357 -3.816 4.165 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.223 -2.785 3.996 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.077 -4.752 5.334 1.00 0.72 C ATOM 560 CD1 ILE A 38 7.853 -3.390 3.761 1.00 0.65 C ATOM 0 H ILE A 38 10.821 -1.747 5.704 1.00 0.62 H new ATOM 0 HA ILE A 38 12.463 -3.866 4.617 1.00 0.62 H new ATOM 0 HB ILE A 38 10.403 -4.406 3.250 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.182 -2.160 4.888 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.466 -2.131 3.159 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.118 -5.248 5.182 1.00 0.72 H new ATOM 0 HG22 ILE A 38 10.867 -5.501 5.398 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.046 -4.178 6.260 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.117 -2.593 3.653 1.00 0.65 H new ATOM 0 HD12 ILE A 38 7.872 -3.992 2.852 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.584 -4.021 4.608 1.00 0.65 H new ATOM 572 N GLY A 39 12.873 -1.329 3.213 1.00 0.66 N ATOM 573 CA GLY A 39 13.426 -0.639 2.065 1.00 0.76 C ATOM 574 C GLY A 39 12.378 0.017 1.196 1.00 0.64 C ATOM 575 O GLY A 39 12.371 -0.161 -0.026 1.00 0.74 O ATOM 0 H GLY A 39 13.074 -0.887 4.110 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.128 0.120 2.410 1.00 0.76 H new ATOM 0 HA3 GLY A 39 13.994 -1.348 1.463 1.00 0.76 H new ATOM 579 N TYR A 40 11.479 0.731 1.813 1.00 0.50 N ATOM 580 CA TYR A 40 10.468 1.460 1.109 1.00 0.41 C ATOM 581 C TYR A 40 10.491 2.902 1.478 1.00 0.40 C ATOM 582 O TYR A 40 10.259 3.266 2.632 1.00 0.57 O ATOM 583 CB TYR A 40 9.088 0.923 1.398 1.00 0.43 C ATOM 584 CG TYR A 40 8.619 -0.166 0.503 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.181 -1.429 0.600 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.632 0.049 -0.436 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.773 -2.445 -0.221 1.00 0.99 C ATOM 588 CE2 TYR A 40 7.213 -0.958 -1.262 1.00 0.97 C ATOM 589 CZ TYR A 40 7.716 -2.172 -1.161 1.00 1.10 C ATOM 590 OH TYR A 40 7.370 -3.194 -1.996 1.00 1.52 O ATOM 0 H TYR A 40 11.429 0.823 2.828 1.00 0.50 H new ATOM 0 HA TYR A 40 10.688 1.342 0.048 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.068 0.558 2.425 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.378 1.748 1.339 1.00 0.43 H new ATOM 0 HD1 TYR A 40 9.952 -1.614 1.334 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.183 1.028 -0.521 1.00 0.65 H new ATOM 0 HE1 TYR A 40 9.230 -3.422 -0.166 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.459 -0.755 -2.008 1.00 0.97 H new ATOM 0 HH TYR A 40 6.924 -2.831 -2.790 1.00 1.52 H new ATOM 600 N ASP A 41 10.787 3.709 0.526 1.00 0.45 N ATOM 601 CA ASP A 41 10.703 5.126 0.689 1.00 0.57 C ATOM 602 C ASP A 41 9.371 5.543 0.080 1.00 0.46 C ATOM 603 O ASP A 41 8.690 4.711 -0.558 1.00 0.44 O ATOM 604 CB ASP A 41 11.850 5.826 -0.034 1.00 0.78 C ATOM 605 CG ASP A 41 11.699 5.776 -1.524 1.00 1.35 C ATOM 606 OD1 ASP A 41 11.998 4.736 -2.109 1.00 1.88 O ATOM 607 OD2 ASP A 41 11.282 6.780 -2.132 1.00 2.04 O ATOM 0 H ASP A 41 11.098 3.409 -0.398 1.00 0.45 H new ATOM 0 HA ASP A 41 10.771 5.402 1.741 1.00 0.57 H new ATOM 0 HB2 ASP A 41 11.899 6.866 0.289 1.00 0.78 H new ATOM 0 HB3 ASP A 41 12.793 5.359 0.249 1.00 0.78 H new ATOM 612 N SER A 42 9.012 6.787 0.212 1.00 0.46 N ATOM 613 CA SER A 42 7.734 7.248 -0.262 1.00 0.47 C ATOM 614 C SER A 42 7.554 7.259 -1.791 1.00 0.45 C ATOM 615 O SER A 42 6.434 7.268 -2.248 1.00 0.49 O ATOM 616 CB SER A 42 7.316 8.556 0.404 1.00 0.66 C ATOM 617 OG SER A 42 8.477 9.223 0.985 1.00 1.03 O ATOM 0 H SER A 42 9.589 7.507 0.647 1.00 0.46 H new ATOM 0 HA SER A 42 7.031 6.479 0.059 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.842 9.209 -0.328 1.00 0.66 H new ATOM 0 HB3 SER A 42 6.577 8.357 1.180 1.00 0.66 H new ATOM 622 N LEU A 43 8.630 7.199 -2.574 1.00 0.51 N ATOM 623 CA LEU A 43 8.488 7.181 -4.037 1.00 0.63 C ATOM 624 C LEU A 43 7.861 5.845 -4.452 1.00 0.56 C ATOM 625 O LEU A 43 6.817 5.813 -5.117 1.00 0.61 O ATOM 626 CB LEU A 43 9.870 7.422 -4.726 1.00 0.82 C ATOM 627 CG LEU A 43 9.927 7.654 -6.268 1.00 1.11 C ATOM 628 CD1 LEU A 43 9.612 6.400 -7.079 1.00 1.63 C ATOM 629 CD2 LEU A 43 9.009 8.796 -6.673 1.00 1.86 C ATOM 0 H LEU A 43 9.591 7.163 -2.234 1.00 0.51 H new ATOM 0 HA LEU A 43 7.833 7.989 -4.362 1.00 0.63 H new ATOM 0 HB2 LEU A 43 10.327 8.288 -4.248 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.502 6.563 -4.501 1.00 0.82 H new ATOM 0 HG LEU A 43 10.958 7.921 -6.500 1.00 1.11 H new ATOM 0 HD11 LEU A 43 9.669 6.631 -8.143 1.00 1.63 H new ATOM 0 HD12 LEU A 43 10.334 5.620 -6.838 1.00 1.63 H new ATOM 0 HD13 LEU A 43 8.608 6.053 -6.836 1.00 1.63 H new ATOM 0 HD21 LEU A 43 9.063 8.941 -7.752 1.00 1.86 H new ATOM 0 HD22 LEU A 43 7.984 8.556 -6.390 1.00 1.86 H new ATOM 0 HD23 LEU A 43 9.321 9.710 -6.167 1.00 1.86 H new ATOM 641 N ALA A 44 8.465 4.750 -3.998 1.00 0.50 N ATOM 642 CA ALA A 44 7.956 3.414 -4.303 1.00 0.48 C ATOM 643 C ALA A 44 6.626 3.176 -3.585 1.00 0.41 C ATOM 644 O ALA A 44 5.771 2.405 -4.041 1.00 0.47 O ATOM 645 CB ALA A 44 8.978 2.347 -3.926 1.00 0.51 C ATOM 0 H ALA A 44 9.305 4.760 -3.419 1.00 0.50 H new ATOM 0 HA ALA A 44 7.783 3.346 -5.377 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.578 1.361 -4.162 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.898 2.509 -4.488 1.00 0.51 H new ATOM 0 HB3 ALA A 44 9.190 2.407 -2.858 1.00 0.51 H new ATOM 651 N LEU A 45 6.452 3.863 -2.477 1.00 0.34 N ATOM 652 CA LEU A 45 5.235 3.779 -1.703 1.00 0.31 C ATOM 653 C LEU A 45 4.071 4.447 -2.467 1.00 0.32 C ATOM 654 O LEU A 45 2.979 3.877 -2.560 1.00 0.34 O ATOM 655 CB LEU A 45 5.445 4.422 -0.333 1.00 0.29 C ATOM 656 CG LEU A 45 4.280 4.363 0.641 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.860 2.924 0.877 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.675 5.022 1.953 1.00 0.86 C ATOM 0 H LEU A 45 7.151 4.496 -2.088 1.00 0.34 H new ATOM 0 HA LEU A 45 4.975 2.732 -1.549 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.305 3.945 0.137 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.706 5.469 -0.486 1.00 0.29 H new ATOM 0 HG LEU A 45 3.433 4.901 0.215 1.00 0.33 H new ATOM 0 HD11 LEU A 45 3.025 2.899 1.577 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.555 2.474 -0.068 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.698 2.364 1.292 1.00 0.86 H new ATOM 0 HD21 LEU A 45 3.837 4.978 2.649 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.530 4.498 2.380 1.00 0.86 H new ATOM 0 HD23 LEU A 45 4.941 6.063 1.771 1.00 0.86 H new ATOM 670 N MET A 46 4.328 5.637 -3.044 1.00 0.35 N ATOM 671 CA MET A 46 3.331 6.350 -3.883 1.00 0.39 C ATOM 672 C MET A 46 2.936 5.485 -5.036 1.00 0.41 C ATOM 673 O MET A 46 1.758 5.313 -5.332 1.00 0.46 O ATOM 674 CB MET A 46 3.900 7.640 -4.479 1.00 0.46 C ATOM 675 CG MET A 46 4.177 8.750 -3.508 1.00 0.50 C ATOM 676 SD MET A 46 2.701 9.327 -2.658 1.00 0.85 S ATOM 677 CE MET A 46 1.682 9.846 -4.040 1.00 1.73 C ATOM 0 H MET A 46 5.216 6.129 -2.947 1.00 0.35 H new ATOM 0 HA MET A 46 2.486 6.585 -3.236 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.828 7.398 -4.997 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.201 8.008 -5.231 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.903 8.407 -2.771 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.633 9.585 -4.040 1.00 0.50 H new ATOM 0 HE1 MET A 46 1.467 10.911 -3.953 1.00 1.73 H new ATOM 0 HE2 MET A 46 2.212 9.658 -4.974 1.00 1.73 H new ATOM 0 HE3 MET A 46 0.747 9.285 -4.034 1.00 1.73 H new ATOM 687 N GLU A 47 3.951 4.936 -5.670 1.00 0.40 N ATOM 688 CA GLU A 47 3.825 4.071 -6.818 1.00 0.44 C ATOM 689 C GLU A 47 2.890 2.887 -6.501 1.00 0.42 C ATOM 690 O GLU A 47 2.073 2.479 -7.340 1.00 0.50 O ATOM 691 CB GLU A 47 5.234 3.621 -7.204 1.00 0.49 C ATOM 692 CG GLU A 47 5.350 2.814 -8.490 1.00 0.71 C ATOM 693 CD GLU A 47 4.778 3.523 -9.691 1.00 0.88 C ATOM 694 OE1 GLU A 47 5.022 4.745 -9.839 1.00 1.43 O ATOM 695 OE2 GLU A 47 4.123 2.878 -10.546 1.00 1.63 O ATOM 0 H GLU A 47 4.920 5.087 -5.388 1.00 0.40 H new ATOM 0 HA GLU A 47 3.372 4.592 -7.661 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.864 4.506 -7.296 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.640 3.025 -6.387 1.00 0.49 H new ATOM 0 HG2 GLU A 47 6.400 2.588 -8.676 1.00 0.71 H new ATOM 0 HG3 GLU A 47 4.837 1.861 -8.361 1.00 0.71 H new ATOM 702 N THR A 48 2.987 2.389 -5.279 1.00 0.38 N ATOM 703 CA THR A 48 2.130 1.332 -4.789 1.00 0.38 C ATOM 704 C THR A 48 0.695 1.856 -4.604 1.00 0.37 C ATOM 705 O THR A 48 -0.252 1.341 -5.219 1.00 0.41 O ATOM 706 CB THR A 48 2.652 0.823 -3.429 1.00 0.39 C ATOM 707 OG1 THR A 48 3.989 0.314 -3.574 1.00 0.47 O ATOM 708 CG2 THR A 48 1.740 -0.264 -2.875 1.00 0.42 C ATOM 0 H THR A 48 3.671 2.713 -4.596 1.00 0.38 H new ATOM 0 HA THR A 48 2.132 0.519 -5.515 1.00 0.38 H new ATOM 0 HB THR A 48 2.660 1.658 -2.729 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.608 1.059 -3.723 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.126 -0.609 -1.916 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.736 0.138 -2.739 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.704 -1.100 -3.574 1.00 0.42 H new ATOM 716 N ALA A 49 0.554 2.871 -3.746 1.00 0.35 N ATOM 717 CA ALA A 49 -0.742 3.443 -3.386 1.00 0.38 C ATOM 718 C ALA A 49 -1.547 3.841 -4.614 1.00 0.40 C ATOM 719 O ALA A 49 -2.683 3.403 -4.774 1.00 0.42 O ATOM 720 CB ALA A 49 -0.556 4.635 -2.460 1.00 0.42 C ATOM 0 H ALA A 49 1.342 3.320 -3.280 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.307 2.672 -2.862 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.530 5.050 -2.201 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.045 4.314 -1.552 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.041 5.396 -2.962 1.00 0.42 H new ATOM 726 N ALA A 50 -0.921 4.606 -5.505 1.00 0.43 N ATOM 727 CA ALA A 50 -1.568 5.106 -6.722 1.00 0.48 C ATOM 728 C ALA A 50 -2.100 3.969 -7.588 1.00 0.47 C ATOM 729 O ALA A 50 -3.203 4.051 -8.140 1.00 0.51 O ATOM 730 CB ALA A 50 -0.603 5.973 -7.522 1.00 0.58 C ATOM 0 H ALA A 50 0.051 4.899 -5.406 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.419 5.713 -6.414 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.100 6.335 -8.422 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.287 6.822 -6.915 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.270 5.383 -7.802 1.00 0.58 H new ATOM 736 N ARG A 51 -1.334 2.898 -7.650 1.00 0.46 N ATOM 737 CA ARG A 51 -1.662 1.724 -8.439 1.00 0.51 C ATOM 738 C ARG A 51 -2.925 1.052 -7.885 1.00 0.49 C ATOM 739 O ARG A 51 -3.809 0.626 -8.639 1.00 0.62 O ATOM 740 CB ARG A 51 -0.458 0.776 -8.413 1.00 0.57 C ATOM 741 CG ARG A 51 -0.579 -0.501 -9.209 1.00 0.79 C ATOM 742 CD ARG A 51 0.744 -1.244 -9.160 1.00 0.80 C ATOM 743 NE ARG A 51 0.709 -2.526 -9.853 1.00 1.38 N ATOM 744 CZ ARG A 51 1.724 -3.048 -10.564 1.00 1.81 C ATOM 745 NH1 ARG A 51 2.849 -2.351 -10.749 1.00 1.82 N ATOM 746 NH2 ARG A 51 1.597 -4.253 -11.105 1.00 2.77 N ATOM 0 H ARG A 51 -0.451 2.816 -7.146 1.00 0.46 H new ATOM 0 HA ARG A 51 -1.873 2.002 -9.472 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.412 1.322 -8.777 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.257 0.511 -7.375 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -1.375 -1.124 -8.802 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -0.846 -0.277 -10.242 1.00 0.79 H new ATOM 0 HD2 ARG A 51 1.520 -0.620 -9.603 1.00 0.80 H new ATOM 0 HD3 ARG A 51 1.023 -1.409 -8.119 1.00 0.80 H new ATOM 0 HE ARG A 51 -0.152 -3.069 -9.794 1.00 1.38 H new ATOM 0 HH11 ARG A 51 2.942 -1.417 -10.350 1.00 1.82 H new ATOM 0 HH12 ARG A 51 3.615 -2.753 -11.289 1.00 1.82 H new ATOM 0 HH21 ARG A 51 0.732 -4.779 -10.981 1.00 2.77 H new ATOM 0 HH22 ARG A 51 2.364 -4.653 -11.645 1.00 2.77 H new ATOM 760 N LEU A 52 -3.021 1.004 -6.578 1.00 0.41 N ATOM 761 CA LEU A 52 -4.175 0.431 -5.911 1.00 0.40 C ATOM 762 C LEU A 52 -5.395 1.332 -6.028 1.00 0.37 C ATOM 763 O LEU A 52 -6.507 0.846 -6.311 1.00 0.41 O ATOM 764 CB LEU A 52 -3.856 0.135 -4.446 1.00 0.39 C ATOM 765 CG LEU A 52 -2.888 -1.018 -4.210 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.476 -1.079 -2.749 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.541 -2.335 -4.633 1.00 0.56 C ATOM 0 H LEU A 52 -2.305 1.359 -5.944 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.414 -0.508 -6.410 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.440 1.035 -3.993 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.788 -0.083 -3.925 1.00 0.39 H new ATOM 0 HG LEU A 52 -1.993 -0.854 -4.810 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.785 -1.909 -2.600 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -1.988 -0.145 -2.469 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.359 -1.227 -2.128 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.846 -3.157 -4.463 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.445 -2.497 -4.047 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.798 -2.290 -5.691 1.00 0.56 H new ATOM 779 N GLU A 53 -5.186 2.645 -5.844 1.00 0.37 N ATOM 780 CA GLU A 53 -6.271 3.619 -5.920 1.00 0.38 C ATOM 781 C GLU A 53 -6.993 3.543 -7.243 1.00 0.40 C ATOM 782 O GLU A 53 -8.210 3.364 -7.282 1.00 0.44 O ATOM 783 CB GLU A 53 -5.790 5.040 -5.803 1.00 0.46 C ATOM 784 CG GLU A 53 -4.991 5.427 -4.600 1.00 0.64 C ATOM 785 CD GLU A 53 -4.522 6.845 -4.763 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.291 7.774 -4.467 1.00 1.52 O ATOM 787 OE2 GLU A 53 -3.427 7.055 -5.278 1.00 2.19 O ATOM 0 H GLU A 53 -4.272 3.051 -5.642 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.924 3.365 -5.085 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -5.188 5.260 -6.685 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.664 5.690 -5.843 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.596 5.331 -3.699 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.138 4.759 -4.483 1.00 0.64 H new ATOM 794 N SER A 54 -6.231 3.666 -8.312 1.00 0.44 N ATOM 795 CA SER A 54 -6.756 3.734 -9.657 1.00 0.51 C ATOM 796 C SER A 54 -7.486 2.462 -10.088 1.00 0.51 C ATOM 797 O SER A 54 -8.368 2.511 -10.931 1.00 0.58 O ATOM 798 CB SER A 54 -5.620 4.071 -10.615 1.00 0.61 C ATOM 799 OG SER A 54 -4.976 5.283 -10.209 1.00 1.18 O ATOM 0 H SER A 54 -5.214 3.722 -8.267 1.00 0.44 H new ATOM 0 HA SER A 54 -7.510 4.520 -9.681 1.00 0.51 H new ATOM 0 HB2 SER A 54 -4.897 3.255 -10.635 1.00 0.61 H new ATOM 0 HB3 SER A 54 -6.008 4.178 -11.628 1.00 0.61 H new ATOM 0 HG SER A 54 -4.326 5.087 -9.502 1.00 1.18 H new ATOM 805 N ARG A 55 -7.152 1.340 -9.489 1.00 0.49 N ATOM 806 CA ARG A 55 -7.770 0.109 -9.901 1.00 0.53 C ATOM 807 C ARG A 55 -9.066 -0.146 -9.130 1.00 0.54 C ATOM 808 O ARG A 55 -10.085 -0.523 -9.713 1.00 0.67 O ATOM 809 CB ARG A 55 -6.808 -1.072 -9.753 1.00 0.60 C ATOM 810 CG ARG A 55 -7.328 -2.336 -10.399 1.00 0.76 C ATOM 811 CD ARG A 55 -6.364 -3.494 -10.270 1.00 0.93 C ATOM 812 NE ARG A 55 -6.833 -4.649 -11.040 1.00 1.46 N ATOM 813 CZ ARG A 55 -6.311 -5.878 -11.012 1.00 2.05 C ATOM 814 NH1 ARG A 55 -5.315 -6.166 -10.189 1.00 2.15 N ATOM 815 NH2 ARG A 55 -6.787 -6.816 -11.826 1.00 2.93 N ATOM 0 H ARG A 55 -6.472 1.258 -8.733 1.00 0.49 H new ATOM 0 HA ARG A 55 -8.021 0.207 -10.957 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.848 -0.811 -10.198 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.629 -1.258 -8.694 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.280 -2.608 -9.943 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.523 -2.146 -11.454 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -5.377 -3.193 -10.622 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -6.258 -3.769 -9.221 1.00 0.93 H new ATOM 0 HE ARG A 55 -7.633 -4.501 -11.655 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -4.941 -5.447 -9.570 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -4.922 -7.107 -10.174 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -7.548 -6.595 -12.468 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -6.391 -7.756 -11.808 1.00 2.93 H new ATOM 829 N TYR A 56 -9.039 0.079 -7.835 1.00 0.51 N ATOM 830 CA TYR A 56 -10.195 -0.231 -7.011 1.00 0.59 C ATOM 831 C TYR A 56 -11.133 0.946 -6.791 1.00 0.64 C ATOM 832 O TYR A 56 -12.243 0.768 -6.283 1.00 0.81 O ATOM 833 CB TYR A 56 -9.787 -0.915 -5.706 1.00 0.66 C ATOM 834 CG TYR A 56 -9.324 -2.340 -5.923 1.00 0.71 C ATOM 835 CD1 TYR A 56 -7.989 -2.607 -6.189 1.00 0.71 C ATOM 836 CD2 TYR A 56 -10.207 -3.413 -5.836 1.00 0.89 C ATOM 837 CE1 TYR A 56 -7.536 -3.896 -6.370 1.00 0.82 C ATOM 838 CE2 TYR A 56 -9.760 -4.719 -6.009 1.00 0.99 C ATOM 839 CZ TYR A 56 -8.529 -4.973 -6.367 1.00 0.95 C ATOM 840 OH TYR A 56 -7.948 -6.240 -6.442 1.00 1.09 O ATOM 0 H TYR A 56 -8.243 0.470 -7.331 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.786 -0.947 -7.583 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -8.988 -0.344 -5.234 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.632 -0.911 -5.017 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -7.289 -1.787 -6.256 1.00 0.71 H new ATOM 0 HD2 TYR A 56 -11.251 -3.229 -5.632 1.00 0.89 H new ATOM 0 HE1 TYR A 56 -6.486 -4.105 -6.509 1.00 0.82 H new ATOM 0 HE2 TYR A 56 -10.443 -5.539 -5.844 1.00 0.99 H new ATOM 0 HH TYR A 56 -7.459 -6.425 -5.613 1.00 1.09 H new ATOM 850 N GLY A 57 -10.703 2.124 -7.176 1.00 0.59 N ATOM 851 CA GLY A 57 -11.556 3.284 -7.093 1.00 0.67 C ATOM 852 C GLY A 57 -11.481 3.991 -5.761 1.00 0.66 C ATOM 853 O GLY A 57 -12.504 4.224 -5.117 1.00 0.88 O ATOM 0 H GLY A 57 -9.771 2.304 -7.549 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.283 3.984 -7.883 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.587 2.981 -7.278 1.00 0.67 H new ATOM 857 N VAL A 58 -10.287 4.328 -5.333 1.00 0.49 N ATOM 858 CA VAL A 58 -10.114 5.065 -4.093 1.00 0.47 C ATOM 859 C VAL A 58 -9.218 6.248 -4.308 1.00 0.44 C ATOM 860 O VAL A 58 -8.675 6.423 -5.400 1.00 0.46 O ATOM 861 CB VAL A 58 -9.590 4.222 -2.884 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.523 3.106 -2.581 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.208 3.670 -3.125 1.00 0.64 C ATOM 0 H VAL A 58 -9.419 4.106 -5.821 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.119 5.383 -3.816 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.536 4.899 -2.031 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.141 2.531 -1.737 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.504 3.510 -2.331 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.609 2.457 -3.453 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -7.890 3.093 -2.257 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.222 3.025 -4.004 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.511 4.492 -3.289 1.00 0.64 H new ATOM 873 N SER A 59 -9.054 7.047 -3.288 1.00 0.46 N ATOM 874 CA SER A 59 -8.202 8.189 -3.346 1.00 0.54 C ATOM 875 C SER A 59 -7.499 8.406 -2.013 1.00 0.51 C ATOM 876 O SER A 59 -8.139 8.596 -0.966 1.00 0.66 O ATOM 877 CB SER A 59 -8.986 9.423 -3.794 1.00 0.73 C ATOM 878 OG SER A 59 -9.470 9.246 -5.133 1.00 1.33 O ATOM 0 H SER A 59 -9.516 6.916 -2.388 1.00 0.46 H new ATOM 0 HA SER A 59 -7.427 8.011 -4.091 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.823 9.596 -3.117 1.00 0.73 H new ATOM 0 HB3 SER A 59 -8.348 10.305 -3.744 1.00 0.73 H new ATOM 0 HG SER A 59 -9.972 10.042 -5.407 1.00 1.33 H new ATOM 884 N ILE A 60 -6.203 8.291 -2.058 1.00 0.47 N ATOM 885 CA ILE A 60 -5.330 8.506 -0.938 1.00 0.44 C ATOM 886 C ILE A 60 -4.484 9.718 -1.306 1.00 0.35 C ATOM 887 O ILE A 60 -3.711 9.645 -2.266 1.00 0.37 O ATOM 888 CB ILE A 60 -4.379 7.272 -0.710 1.00 0.52 C ATOM 889 CG1 ILE A 60 -5.173 5.946 -0.668 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.537 7.433 0.567 1.00 0.50 C ATOM 891 CD1 ILE A 60 -6.242 5.876 0.405 1.00 0.61 C ATOM 0 H ILE A 60 -5.705 8.035 -2.910 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.905 8.650 -0.023 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.698 7.235 -1.561 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.643 5.790 -1.639 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.473 5.125 -0.517 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.893 6.562 0.691 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.923 8.330 0.487 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -4.197 7.521 1.430 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.744 4.910 0.356 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.782 5.996 1.386 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.970 6.672 0.246 1.00 0.61 H new ATOM 903 N PRO A 61 -4.670 10.863 -0.609 1.00 0.38 N ATOM 904 CA PRO A 61 -3.936 12.111 -0.905 1.00 0.40 C ATOM 905 C PRO A 61 -2.428 11.871 -0.985 1.00 0.34 C ATOM 906 O PRO A 61 -1.885 11.135 -0.168 1.00 0.30 O ATOM 907 CB PRO A 61 -4.276 13.009 0.284 1.00 0.52 C ATOM 908 CG PRO A 61 -5.601 12.521 0.753 1.00 0.57 C ATOM 909 CD PRO A 61 -5.610 11.035 0.514 1.00 0.50 C ATOM 0 HA PRO A 61 -4.214 12.541 -1.867 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.524 12.930 1.069 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.321 14.057 -0.011 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.747 12.746 1.809 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.410 13.008 0.208 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.286 10.484 1.397 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.607 10.675 0.262 1.00 0.50 H new ATOM 917 N ASP A 62 -1.778 12.500 -1.955 1.00 0.43 N ATOM 918 CA ASP A 62 -0.336 12.287 -2.262 1.00 0.48 C ATOM 919 C ASP A 62 0.544 12.384 -1.028 1.00 0.43 C ATOM 920 O ASP A 62 1.331 11.489 -0.738 1.00 0.47 O ATOM 921 CB ASP A 62 0.191 13.300 -3.300 1.00 0.71 C ATOM 922 CG ASP A 62 -0.555 13.302 -4.610 1.00 1.29 C ATOM 923 OD1 ASP A 62 -0.299 12.407 -5.440 1.00 2.10 O ATOM 924 OD2 ASP A 62 -1.424 14.156 -4.836 1.00 1.64 O ATOM 0 H ASP A 62 -2.225 13.183 -2.567 1.00 0.43 H new ATOM 0 HA ASP A 62 -0.281 11.277 -2.667 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.144 14.300 -2.869 1.00 0.71 H new ATOM 0 HB3 ASP A 62 1.242 13.086 -3.496 1.00 0.71 H new ATOM 929 N ASP A 63 0.373 13.444 -0.273 1.00 0.46 N ATOM 930 CA ASP A 63 1.226 13.699 0.889 1.00 0.55 C ATOM 931 C ASP A 63 0.913 12.730 2.036 1.00 0.46 C ATOM 932 O ASP A 63 1.726 12.503 2.925 1.00 0.52 O ATOM 933 CB ASP A 63 1.091 15.158 1.340 1.00 0.78 C ATOM 934 CG ASP A 63 2.084 15.545 2.411 1.00 1.38 C ATOM 935 OD1 ASP A 63 3.299 15.633 2.116 1.00 1.57 O ATOM 936 OD2 ASP A 63 1.671 15.748 3.571 1.00 2.18 O ATOM 0 H ASP A 63 -0.346 14.150 -0.433 1.00 0.46 H new ATOM 0 HA ASP A 63 2.261 13.527 0.595 1.00 0.55 H new ATOM 0 HB2 ASP A 63 1.223 15.812 0.478 1.00 0.78 H new ATOM 0 HB3 ASP A 63 0.081 15.324 1.714 1.00 0.78 H new ATOM 941 N VAL A 64 -0.258 12.138 1.985 1.00 0.42 N ATOM 942 CA VAL A 64 -0.686 11.160 2.975 1.00 0.43 C ATOM 943 C VAL A 64 -0.196 9.770 2.551 1.00 0.38 C ATOM 944 O VAL A 64 0.307 8.999 3.366 1.00 0.47 O ATOM 945 CB VAL A 64 -2.235 11.159 3.120 1.00 0.51 C ATOM 946 CG1 VAL A 64 -2.699 10.116 4.125 1.00 0.60 C ATOM 947 CG2 VAL A 64 -2.726 12.534 3.536 1.00 0.58 C ATOM 0 H VAL A 64 -0.948 12.318 1.255 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.258 11.424 3.942 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.659 10.904 2.149 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -3.786 10.143 4.201 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.383 9.127 3.795 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.261 10.330 5.100 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -3.812 12.519 3.634 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -2.279 12.806 4.492 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -2.440 13.266 2.781 1.00 0.58 H new ATOM 957 N ALA A 65 -0.328 9.480 1.262 1.00 0.31 N ATOM 958 CA ALA A 65 0.095 8.213 0.670 1.00 0.35 C ATOM 959 C ALA A 65 1.583 7.992 0.866 1.00 0.43 C ATOM 960 O ALA A 65 2.028 6.879 1.065 1.00 0.53 O ATOM 961 CB ALA A 65 -0.246 8.184 -0.813 1.00 0.40 C ATOM 0 H ALA A 65 -0.738 10.126 0.588 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.440 7.408 1.174 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.075 7.234 -1.242 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -1.323 8.295 -0.941 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.266 9.002 -1.320 1.00 0.40 H new ATOM 967 N GLY A 66 2.340 9.064 0.840 1.00 0.48 N ATOM 968 CA GLY A 66 3.756 8.961 1.069 1.00 0.61 C ATOM 969 C GLY A 66 4.105 8.856 2.551 1.00 0.63 C ATOM 970 O GLY A 66 5.272 8.706 2.913 1.00 0.88 O ATOM 0 H GLY A 66 1.999 10.009 0.664 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.142 8.086 0.546 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.253 9.832 0.643 1.00 0.61 H new ATOM 974 N ARG A 67 3.110 8.931 3.416 1.00 0.56 N ATOM 975 CA ARG A 67 3.346 8.895 4.853 1.00 0.63 C ATOM 976 C ARG A 67 2.713 7.691 5.524 1.00 0.51 C ATOM 977 O ARG A 67 2.640 7.629 6.757 1.00 0.69 O ATOM 978 CB ARG A 67 2.890 10.191 5.532 1.00 0.84 C ATOM 979 CG ARG A 67 3.694 11.442 5.170 1.00 1.49 C ATOM 980 CD ARG A 67 5.142 11.401 5.668 1.00 2.24 C ATOM 981 NE ARG A 67 5.954 10.384 4.990 1.00 2.85 N ATOM 982 CZ ARG A 67 7.163 9.968 5.363 1.00 3.81 C ATOM 983 NH1 ARG A 67 7.800 10.545 6.388 1.00 4.32 N ATOM 984 NH2 ARG A 67 7.736 8.994 4.677 1.00 4.63 N ATOM 0 H ARG A 67 2.129 9.017 3.151 1.00 0.56 H new ATOM 0 HA ARG A 67 4.425 8.801 4.977 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.845 10.366 5.277 1.00 0.84 H new ATOM 0 HB3 ARG A 67 2.936 10.051 6.612 1.00 0.84 H new ATOM 0 HG2 ARG A 67 3.694 11.564 4.087 1.00 1.49 H new ATOM 0 HG3 ARG A 67 3.198 12.317 5.590 1.00 1.49 H new ATOM 0 HD2 ARG A 67 5.599 12.380 5.521 1.00 2.24 H new ATOM 0 HD3 ARG A 67 5.146 11.205 6.740 1.00 2.24 H new ATOM 0 HE ARG A 67 5.555 9.955 4.155 1.00 2.85 H new ATOM 0 HH11 ARG A 67 7.360 11.313 6.894 1.00 4.32 H new ATOM 0 HH12 ARG A 67 8.726 10.217 6.663 1.00 4.32 H new ATOM 0 HH21 ARG A 67 7.253 8.578 3.881 1.00 4.63 H new ATOM 0 HH22 ARG A 67 8.662 8.659 4.944 1.00 4.63 H new ATOM 998 N VAL A 68 2.258 6.737 4.744 1.00 0.39 N ATOM 999 CA VAL A 68 1.729 5.506 5.314 1.00 0.37 C ATOM 1000 C VAL A 68 2.887 4.571 5.693 1.00 0.38 C ATOM 1001 O VAL A 68 3.236 3.672 4.970 1.00 0.58 O ATOM 1002 CB VAL A 68 0.654 4.812 4.399 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.605 5.651 4.370 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.143 4.609 2.966 1.00 0.42 C ATOM 0 H VAL A 68 2.241 6.782 3.725 1.00 0.39 H new ATOM 0 HA VAL A 68 1.186 5.762 6.224 1.00 0.37 H new ATOM 0 HB VAL A 68 0.459 3.829 4.827 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.349 5.169 3.736 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -1.000 5.750 5.381 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.375 6.639 3.972 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.361 4.126 2.380 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.384 5.576 2.523 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.033 3.980 2.971 1.00 0.42 H new ATOM 1014 N ASP A 69 3.528 4.915 6.811 1.00 0.43 N ATOM 1015 CA ASP A 69 4.747 4.259 7.346 1.00 0.52 C ATOM 1016 C ASP A 69 4.612 2.747 7.445 1.00 0.35 C ATOM 1017 O ASP A 69 5.548 1.998 7.124 1.00 0.33 O ATOM 1018 CB ASP A 69 5.054 4.830 8.724 1.00 0.81 C ATOM 1019 CG ASP A 69 6.355 4.347 9.320 1.00 1.27 C ATOM 1020 OD1 ASP A 69 6.375 3.246 9.924 1.00 2.03 O ATOM 1021 OD2 ASP A 69 7.386 5.013 9.149 1.00 1.49 O ATOM 0 H ASP A 69 3.210 5.685 7.399 1.00 0.43 H new ATOM 0 HA ASP A 69 5.559 4.462 6.648 1.00 0.52 H new ATOM 0 HB2 ASP A 69 5.080 5.918 8.656 1.00 0.81 H new ATOM 0 HB3 ASP A 69 4.240 4.572 9.401 1.00 0.81 H new ATOM 1026 N THR A 70 3.483 2.300 7.908 1.00 0.32 N ATOM 1027 CA THR A 70 3.232 0.893 7.985 1.00 0.27 C ATOM 1028 C THR A 70 2.204 0.503 6.922 1.00 0.25 C ATOM 1029 O THR A 70 1.326 1.315 6.576 1.00 0.28 O ATOM 1030 CB THR A 70 2.740 0.478 9.397 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.545 1.192 9.734 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.805 0.773 10.437 1.00 0.41 C ATOM 0 H THR A 70 2.720 2.891 8.239 1.00 0.32 H new ATOM 0 HA THR A 70 4.167 0.364 7.800 1.00 0.27 H new ATOM 0 HB THR A 70 2.534 -0.592 9.385 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.734 2.153 9.757 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.444 0.476 11.422 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.710 0.215 10.199 1.00 0.41 H new ATOM 0 HG23 THR A 70 4.026 1.840 10.438 1.00 0.41 H new ATOM 1040 N PRO A 71 2.276 -0.736 6.381 1.00 0.26 N ATOM 1041 CA PRO A 71 1.339 -1.203 5.345 1.00 0.27 C ATOM 1042 C PRO A 71 -0.094 -1.220 5.866 1.00 0.25 C ATOM 1043 O PRO A 71 -1.063 -1.110 5.103 1.00 0.27 O ATOM 1044 CB PRO A 71 1.813 -2.629 5.043 1.00 0.33 C ATOM 1045 CG PRO A 71 3.217 -2.687 5.539 1.00 0.37 C ATOM 1046 CD PRO A 71 3.279 -1.765 6.716 1.00 0.31 C ATOM 0 HA PRO A 71 1.333 -0.557 4.467 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.187 -3.367 5.545 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.763 -2.843 3.975 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.488 -3.703 5.825 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.918 -2.377 4.764 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.035 -2.279 7.646 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.273 -1.335 6.841 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.197 -1.315 7.179 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.450 -1.324 7.898 1.00 0.28 C ATOM 1056 C ARG A 72 -2.207 -0.022 7.625 1.00 0.27 C ATOM 1057 O ARG A 72 -3.403 -0.034 7.370 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.145 -1.467 9.390 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.354 -1.556 10.298 1.00 0.80 C ATOM 1060 CD ARG A 72 -1.921 -1.641 11.756 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.126 -2.850 12.042 1.00 1.35 N ATOM 1062 CZ ARG A 72 0.042 -2.873 12.722 1.00 2.07 C ATOM 1063 NH1 ARG A 72 0.657 -1.738 13.058 1.00 2.71 N ATOM 1064 NH2 ARG A 72 0.590 -4.037 13.059 1.00 2.59 N ATOM 0 H ARG A 72 0.616 -1.390 7.790 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.074 -2.156 7.572 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.537 -2.360 9.535 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.540 -0.616 9.702 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -2.991 -0.684 10.152 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -2.948 -2.432 10.037 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.335 -0.757 12.009 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -2.804 -1.632 12.395 1.00 1.03 H new ATOM 0 HE ARG A 72 -1.487 -3.740 11.699 1.00 1.35 H new ATOM 0 HH11 ARG A 72 0.246 -0.840 12.802 1.00 2.71 H new ATOM 0 HH12 ARG A 72 1.538 -1.768 13.571 1.00 2.71 H new ATOM 0 HH21 ARG A 72 0.129 -4.910 12.804 1.00 2.59 H new ATOM 0 HH22 ARG A 72 1.471 -4.056 13.572 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.472 1.080 7.616 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.041 2.401 7.390 1.00 0.28 C ATOM 1080 C GLU A 73 -2.564 2.544 5.962 1.00 0.25 C ATOM 1081 O GLU A 73 -3.661 3.061 5.748 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.998 3.473 7.703 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.574 3.467 9.153 1.00 0.46 C ATOM 1084 CD GLU A 73 0.584 4.379 9.450 1.00 1.12 C ATOM 1085 OE1 GLU A 73 0.367 5.614 9.540 1.00 1.36 O ATOM 1086 OE2 GLU A 73 1.736 3.901 9.521 1.00 1.97 O ATOM 0 H GLU A 73 -0.463 1.084 7.765 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.892 2.531 8.059 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.123 3.318 7.072 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.403 4.453 7.451 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -1.423 3.759 9.771 1.00 0.46 H new ATOM 0 HG3 GLU A 73 -0.306 2.450 9.439 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.796 2.034 4.998 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.164 2.121 3.576 1.00 0.25 C ATOM 1095 C LEU A 74 -3.461 1.339 3.362 1.00 0.25 C ATOM 1096 O LEU A 74 -4.416 1.832 2.748 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.027 1.525 2.698 1.00 0.28 C ATOM 1098 CG LEU A 74 -0.889 2.033 1.232 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.349 1.434 0.589 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.109 1.705 0.385 1.00 0.88 C ATOM 0 H LEU A 74 -0.913 1.555 5.172 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.309 3.163 3.290 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.081 1.712 3.206 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.163 0.444 2.665 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.802 3.119 1.277 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.437 1.795 -0.436 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.232 1.730 1.155 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.267 0.347 0.585 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -1.961 2.081 -0.627 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.250 0.625 0.354 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -2.991 2.174 0.821 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.497 0.138 3.915 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.646 -0.722 3.797 1.00 0.29 C ATOM 1114 C LEU A 75 -5.855 -0.128 4.504 1.00 0.29 C ATOM 1115 O LEU A 75 -6.946 -0.141 3.952 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.333 -2.139 4.314 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.488 -3.160 4.288 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.059 -3.325 2.882 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.010 -4.499 4.821 1.00 0.45 C ATOM 0 H LEU A 75 -2.729 -0.261 4.455 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.894 -0.803 2.739 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.510 -2.542 3.723 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.977 -2.055 5.341 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.285 -2.781 4.927 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.871 -4.052 2.902 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.439 -2.366 2.529 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.275 -3.675 2.210 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.832 -5.214 4.799 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.193 -4.867 4.201 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.661 -4.379 5.847 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.643 0.464 5.678 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.746 1.016 6.483 1.00 0.32 C ATOM 1133 C ASP A 76 -7.418 2.147 5.753 1.00 0.29 C ATOM 1134 O ASP A 76 -8.655 2.208 5.674 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.262 1.505 7.855 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.399 2.024 8.723 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -8.048 1.213 9.428 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.668 3.246 8.735 1.00 0.54 O ATOM 0 H ASP A 76 -4.720 0.577 6.098 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.462 0.210 6.643 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.759 0.688 8.372 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.525 2.296 7.716 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.601 3.012 5.184 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.076 4.139 4.412 1.00 0.24 C ATOM 1145 C LEU A 77 -7.905 3.682 3.220 1.00 0.24 C ATOM 1146 O LEU A 77 -8.961 4.271 2.913 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.911 5.003 3.942 1.00 0.27 C ATOM 1148 CG LEU A 77 -5.144 5.777 5.015 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -4.032 6.583 4.376 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -6.078 6.694 5.791 1.00 0.44 C ATOM 0 H LEU A 77 -5.585 2.951 5.246 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.715 4.737 5.062 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.204 4.361 3.416 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.292 5.720 3.215 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.710 5.061 5.713 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.491 7.131 5.147 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.346 5.911 3.859 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.458 7.287 3.661 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -5.511 7.234 6.549 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.540 7.406 5.107 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.853 6.099 6.274 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.462 2.615 2.567 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.178 2.096 1.432 1.00 0.25 C ATOM 1164 C ILE A 78 -9.419 1.327 1.877 1.00 0.29 C ATOM 1165 O ILE A 78 -10.430 1.371 1.212 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.290 1.252 0.459 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.229 2.148 -0.202 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.132 0.564 -0.607 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.462 1.468 -1.325 1.00 0.32 C ATOM 0 H ILE A 78 -6.615 2.102 2.810 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.498 2.961 0.851 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.793 0.479 1.045 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.715 3.040 -0.596 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.522 2.479 0.559 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.484 -0.014 -1.266 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.850 -0.102 -0.129 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.666 1.315 -1.190 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.733 2.163 -1.741 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -4.946 0.591 -0.934 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.157 1.161 -2.107 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.343 0.658 3.021 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.504 -0.041 3.597 1.00 0.41 C ATOM 1183 C ASN A 79 -11.653 0.925 3.768 1.00 0.41 C ATOM 1184 O ASN A 79 -12.760 0.665 3.309 1.00 0.53 O ATOM 1185 CB ASN A 79 -10.190 -0.679 4.967 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.235 -1.867 4.934 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.484 -2.091 5.887 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.272 -2.655 3.877 1.00 0.71 N ATOM 0 H ASN A 79 -8.491 0.580 3.576 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.767 -0.839 2.903 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.767 0.087 5.617 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -11.127 -1.001 5.422 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -8.669 -3.476 3.832 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -9.904 -2.443 3.105 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.362 2.059 4.380 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.373 3.072 4.598 1.00 0.45 C ATOM 1197 C GLY A 80 -12.907 3.648 3.302 1.00 0.43 C ATOM 1198 O GLY A 80 -14.116 3.856 3.152 1.00 0.55 O ATOM 0 H GLY A 80 -10.436 2.299 4.733 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.197 2.642 5.167 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.953 3.876 5.203 1.00 0.45 H new ATOM 1202 N ALA A 81 -12.024 3.851 2.349 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.395 4.434 1.084 1.00 0.36 C ATOM 1204 C ALA A 81 -13.194 3.445 0.244 1.00 0.34 C ATOM 1205 O ALA A 81 -14.212 3.798 -0.336 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.167 4.933 0.348 1.00 0.38 C ATOM 0 H ALA A 81 -11.035 3.617 2.431 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.039 5.293 1.273 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.466 5.370 -0.605 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.663 5.688 0.951 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.487 4.100 0.168 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.756 2.196 0.223 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.442 1.148 -0.520 1.00 0.31 C ATOM 1214 C LEU A 82 -14.793 0.821 0.077 1.00 0.40 C ATOM 1215 O LEU A 82 -15.690 0.372 -0.634 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.595 -0.121 -0.654 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.499 -0.116 -1.725 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.758 -1.433 -1.721 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.116 0.119 -3.088 1.00 0.41 C ATOM 0 H LEU A 82 -11.921 1.880 0.716 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.603 1.546 -1.522 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.126 -0.318 0.310 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.265 -0.956 -0.859 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.795 0.686 -1.504 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -9.982 -1.416 -2.486 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.301 -1.590 -0.744 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.456 -2.244 -1.930 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.333 0.122 -3.846 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.830 -0.675 -3.306 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.630 1.080 -3.094 1.00 0.41 H new ATOM 1231 N ALA A 83 -14.936 1.046 1.375 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.206 0.839 2.044 1.00 0.56 C ATOM 1233 C ALA A 83 -17.216 1.882 1.585 1.00 0.67 C ATOM 1234 O ALA A 83 -18.379 1.570 1.342 1.00 0.80 O ATOM 1235 CB ALA A 83 -16.038 0.881 3.557 1.00 0.67 C ATOM 0 H ALA A 83 -14.186 1.372 1.984 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.579 -0.150 1.777 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -17.005 0.723 4.035 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.347 0.097 3.868 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.642 1.853 3.852 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.748 3.116 1.417 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.601 4.213 0.970 1.00 1.04 C ATOM 1243 C GLU A 84 -17.802 4.161 -0.537 1.00 1.08 C ATOM 1244 O GLU A 84 -18.728 4.764 -1.070 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.020 5.564 1.378 1.00 1.29 C ATOM 1246 CG GLU A 84 -16.858 5.723 2.874 1.00 1.69 C ATOM 1247 CD GLU A 84 -16.373 7.093 3.273 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -15.169 7.397 3.093 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -17.184 7.891 3.795 1.00 2.44 O ATOM 0 H GLU A 84 -15.778 3.382 1.585 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.570 4.097 1.455 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.049 5.693 0.899 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -17.667 6.357 1.004 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -17.814 5.526 3.360 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -16.155 4.974 3.239 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.937 3.410 -1.209 1.00 1.08 N ATOM 1257 CA ALA A 85 -17.009 3.224 -2.657 1.00 1.26 C ATOM 1258 C ALA A 85 -18.189 2.327 -3.028 1.00 1.86 C ATOM 1259 O ALA A 85 -18.570 2.238 -4.193 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.706 2.648 -3.193 1.00 1.50 C ATOM 0 H ALA A 85 -16.165 2.912 -0.767 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.164 4.200 -3.118 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -15.782 2.518 -4.273 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -14.886 3.330 -2.967 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -15.515 1.683 -2.724 1.00 1.50 H new ATOM 1266 N ALA A 86 -18.746 1.665 -2.034 1.00 2.51 N ATOM 1267 CA ALA A 86 -19.914 0.853 -2.219 1.00 3.40 C ATOM 1268 C ALA A 86 -21.139 1.715 -1.949 1.00 3.97 C ATOM 1269 O ALA A 86 -21.624 2.381 -2.881 1.00 4.31 O ATOM 1270 CB ALA A 86 -19.878 -0.353 -1.288 1.00 4.16 C ATOM 1271 OXT ALA A 86 -21.593 1.795 -0.792 1.00 4.46 O ATOM 0 H ALA A 86 -18.395 1.680 -1.076 1.00 2.51 H new ATOM 0 HA ALA A 86 -19.951 0.473 -3.240 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -20.772 -0.958 -1.442 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -18.993 -0.952 -1.502 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -19.844 -0.013 -0.253 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 8.652 10.772 0.780 1.00 1.21 P HETATM 1279 O26 SXM A 87 9.904 10.981 0.046 1.00 1.74 O HETATM 1280 O23 SXM A 87 8.518 11.416 2.121 1.00 1.80 O HETATM 1281 O27 SXM A 87 7.457 11.272 -0.116 1.00 1.38 O HETATM 1282 C28 SXM A 87 7.545 12.683 -0.549 1.00 1.45 C HETATM 1283 C29 SXM A 87 6.418 13.127 -1.500 1.00 1.80 C HETATM 1284 C30 SXM A 87 6.269 12.084 -2.592 1.00 2.11 C HETATM 1285 C31 SXM A 87 5.102 13.259 -0.727 1.00 2.36 C HETATM 1286 C32 SXM A 87 6.782 14.561 -2.120 1.00 2.39 C HETATM 1287 O33 SXM A 87 5.690 15.126 -2.873 1.00 2.90 O HETATM 1288 C34 SXM A 87 8.041 14.520 -3.025 1.00 3.07 C HETATM 1289 O35 SXM A 87 9.063 13.893 -2.726 1.00 3.59 O HETATM 1290 N36 SXM A 87 7.952 15.215 -4.124 1.00 3.60 N HETATM 1291 C37 SXM A 87 9.023 15.326 -5.128 1.00 4.62 C HETATM 1292 C38 SXM A 87 9.278 16.772 -5.522 1.00 5.30 C HETATM 1293 C39 SXM A 87 10.183 16.955 -6.733 1.00 5.85 C HETATM 1294 O40 SXM A 87 10.815 16.014 -7.248 1.00 6.03 O HETATM 1295 N41 SXM A 87 10.211 18.200 -7.181 1.00 6.44 N HETATM 1296 C42 SXM A 87 10.971 18.662 -8.327 1.00 7.23 C HETATM 1297 C43 SXM A 87 10.075 19.443 -9.270 1.00 7.98 C HETATM 1298 S1 SXM A 87 8.686 18.475 -9.603 1.00 8.65 S HETATM 1299 C1 SXM A 87 7.756 19.580 -10.566 1.00 9.38 C HETATM 1300 O1 SXM A 87 8.180 20.694 -11.018 1.00 9.42 O HETATM 1301 C2 SXM A 87 6.317 19.126 -10.801 1.00 10.27 C HETATM 1302 C3 SXM A 87 6.121 17.766 -11.477 1.00 10.74 C HETATM 1303 O3A SXM A 87 7.096 17.167 -11.994 1.00 10.77 O HETATM 1304 O3B SXM A 87 4.968 17.261 -11.499 1.00 11.31 O HETATM 0 HO3B SXM A 87 4.943 16.530 -12.151 1.00 11.31 H new HETATM 0 HO33 SXM A 87 5.729 16.104 -2.822 1.00 2.90 H new HETATM 0 HN41 SXM A 87 9.653 18.891 -6.680 1.00 6.44 H new HETATM 0 HN36 SXM A 87 7.081 15.716 -4.300 1.00 3.60 H new HETATM 0 H43A SXM A 87 9.781 20.391 -8.819 1.00 7.98 H new HETATM 0 H42A SXM A 87 11.797 19.290 -7.995 1.00 7.23 H new HETATM 0 H38A SXM A 87 8.321 17.252 -5.726 1.00 5.30 H new HETATM 0 H37A SXM A 87 9.940 14.890 -4.731 1.00 4.62 H new HETATM 0 H31B SXM A 87 4.841 12.297 -0.286 1.00 2.36 H new HETATM 0 H31A SXM A 87 5.217 14.001 0.063 1.00 2.36 H new HETATM 0 H30B SXM A 87 7.206 11.997 -3.142 1.00 2.11 H new HETATM 0 H30A SXM A 87 6.020 11.122 -2.145 1.00 2.11 H new HETATM 0 H28A SXM A 87 7.533 13.323 0.333 1.00 1.45 H new HETATM 0 H43 SXM A 87 10.605 19.680 -10.192 1.00 7.98 H new HETATM 0 H42 SXM A 87 11.408 17.811 -8.850 1.00 7.23 H new HETATM 0 H38 SXM A 87 9.721 17.292 -4.673 1.00 5.30 H new HETATM 0 H37 SXM A 87 8.753 14.750 -6.013 1.00 4.62 H new HETATM 0 H32 SXM A 87 6.989 15.195 -1.258 1.00 2.39 H new HETATM 0 H31 SXM A 87 4.310 13.573 -1.407 1.00 2.36 H new HETATM 0 H30 SXM A 87 5.474 12.383 -3.275 1.00 2.11 H new HETATM 0 H2A SXM A 87 5.807 19.103 -9.838 1.00 10.27 H new HETATM 0 H28 SXM A 87 8.504 12.840 -1.043 1.00 1.45 H new HETATM 0 H2 SXM A 87 5.818 19.881 -11.408 1.00 10.27 H new