USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=17 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 Set 1.1: A 40 TYR OH : rot -15:sc= -0.0357 USER MOD Set 1.2: A 48 THR OG1 : rot 81:sc= 0.388 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= -0.0281 (180deg=-0.18) USER MOD Single : A 3 THR OG1 : rot 45:sc= 0.456 USER MOD Single : A 6 THR OG1 : rot -70:sc= 1.17 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 89:sc= 1.47 USER MOD Single : A 21 THR OG1 : rot 90:sc= 1.12 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -16:sc= 1.26 USER MOD Single : A 46 MET CE :methyl -124:sc= -2.19 (180deg=-4.68!) USER MOD Single : A 54 SER OG : rot -82:sc= 1.22 USER MOD Single : A 56 TYR OH : rot 80:sc= 0.0649 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 110:sc= -2.55! USER MOD Single : A 79 ASN : amide:sc= -0.375 X(o=-0.37,f=0) USER MOD Single : A 87 SXM O33 : rot -34:sc= -1.49! USER MOD Single : A 87 SXM O3B : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.190 -5.321 -4.977 1.00 5.03 N ATOM 2 CA MET A 1 -19.316 -3.920 -4.592 1.00 4.76 C ATOM 3 C MET A 1 -17.938 -3.281 -4.573 1.00 3.89 C ATOM 4 O MET A 1 -17.600 -2.461 -5.430 1.00 4.03 O ATOM 5 CB MET A 1 -19.983 -3.789 -3.214 1.00 5.45 C ATOM 6 CG MET A 1 -21.364 -4.403 -3.123 1.00 5.99 C ATOM 7 SD MET A 1 -22.102 -4.225 -1.489 1.00 6.77 S ATOM 8 CE MET A 1 -23.630 -5.129 -1.725 1.00 7.41 C ATOM 0 H1 MET A 1 -20.133 -5.713 -5.173 1.00 5.03 H new ATOM 0 H2 MET A 1 -18.600 -5.395 -5.830 1.00 5.03 H new ATOM 0 H3 MET A 1 -18.747 -5.855 -4.203 1.00 5.03 H new ATOM 0 HA MET A 1 -19.946 -3.408 -5.319 1.00 4.76 H new ATOM 0 HB2 MET A 1 -19.341 -4.258 -2.468 1.00 5.45 H new ATOM 0 HB3 MET A 1 -20.052 -2.732 -2.957 1.00 5.45 H new ATOM 0 HG2 MET A 1 -22.014 -3.935 -3.863 1.00 5.99 H new ATOM 0 HG3 MET A 1 -21.303 -5.462 -3.376 1.00 5.99 H new ATOM 0 HE1 MET A 1 -24.208 -5.115 -0.801 1.00 7.41 H new ATOM 0 HE2 MET A 1 -24.209 -4.663 -2.522 1.00 7.41 H new ATOM 0 HE3 MET A 1 -23.404 -6.160 -1.996 1.00 7.41 H new ATOM 20 N ALA A 2 -17.131 -3.693 -3.618 1.00 3.31 N ATOM 21 CA ALA A 2 -15.788 -3.204 -3.453 1.00 2.65 C ATOM 22 C ALA A 2 -15.028 -4.217 -2.641 1.00 1.95 C ATOM 23 O ALA A 2 -15.351 -4.454 -1.482 1.00 2.26 O ATOM 24 CB ALA A 2 -15.777 -1.847 -2.757 1.00 3.04 C ATOM 0 H ALA A 2 -17.400 -4.390 -2.924 1.00 3.31 H new ATOM 0 HA ALA A 2 -15.322 -3.067 -4.429 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -14.749 -1.503 -2.646 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -16.338 -1.128 -3.354 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.237 -1.939 -1.773 1.00 3.04 H new ATOM 30 N THR A 3 -14.072 -4.843 -3.256 1.00 1.57 N ATOM 31 CA THR A 3 -13.294 -5.857 -2.613 1.00 1.53 C ATOM 32 C THR A 3 -12.247 -5.223 -1.703 1.00 1.16 C ATOM 33 O THR A 3 -11.276 -4.618 -2.191 1.00 1.58 O ATOM 34 CB THR A 3 -12.592 -6.679 -3.709 1.00 2.24 C ATOM 35 OG1 THR A 3 -11.989 -5.772 -4.662 1.00 2.68 O ATOM 36 CG2 THR A 3 -13.579 -7.578 -4.428 1.00 3.11 C ATOM 0 H THR A 3 -13.808 -4.663 -4.225 1.00 1.57 H new ATOM 0 HA THR A 3 -13.938 -6.492 -2.005 1.00 1.53 H new ATOM 0 HB THR A 3 -11.830 -7.306 -3.245 1.00 2.24 H new ATOM 0 HG1 THR A 3 -11.530 -5.051 -4.182 1.00 2.68 H new ATOM 0 HG21 THR A 3 -13.058 -8.148 -5.197 1.00 3.11 H new ATOM 0 HG22 THR A 3 -14.034 -8.264 -3.713 1.00 3.11 H new ATOM 0 HG23 THR A 3 -14.356 -6.969 -4.891 1.00 3.11 H new ATOM 44 N LEU A 4 -12.466 -5.301 -0.400 1.00 1.02 N ATOM 45 CA LEU A 4 -11.492 -4.811 0.543 1.00 0.75 C ATOM 46 C LEU A 4 -10.264 -5.670 0.490 1.00 0.71 C ATOM 47 O LEU A 4 -10.321 -6.886 0.715 1.00 0.97 O ATOM 48 CB LEU A 4 -12.056 -4.659 1.962 1.00 0.70 C ATOM 49 CG LEU A 4 -13.015 -3.479 2.139 1.00 0.76 C ATOM 50 CD1 LEU A 4 -13.576 -3.417 3.543 1.00 1.20 C ATOM 51 CD2 LEU A 4 -12.310 -2.179 1.810 1.00 1.38 C ATOM 0 H LEU A 4 -13.307 -5.698 0.020 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.213 -3.799 0.250 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -12.576 -5.578 2.233 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -11.226 -4.545 2.659 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.848 -3.627 1.452 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -14.252 -2.566 3.628 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -14.121 -4.336 3.758 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -12.760 -3.304 4.256 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.002 -1.347 1.939 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -11.457 -2.049 2.476 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -11.963 -2.205 0.777 1.00 1.38 H new ATOM 63 N LEU A 5 -9.187 -5.027 0.142 1.00 0.58 N ATOM 64 CA LEU A 5 -7.924 -5.654 -0.160 1.00 0.50 C ATOM 65 C LEU A 5 -7.401 -6.536 0.962 1.00 0.43 C ATOM 66 O LEU A 5 -7.435 -6.168 2.135 1.00 0.50 O ATOM 67 CB LEU A 5 -6.905 -4.575 -0.548 1.00 0.47 C ATOM 68 CG LEU A 5 -7.336 -3.658 -1.691 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.264 -2.642 -1.991 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.675 -4.458 -2.930 1.00 0.97 C ATOM 0 H LEU A 5 -9.159 -4.011 0.056 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.084 -6.329 -1.001 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.696 -3.963 0.329 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -5.971 -5.063 -0.827 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.234 -3.127 -1.376 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.591 -1.999 -2.808 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.078 -2.036 -1.104 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.346 -3.155 -2.278 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.979 -3.781 -3.728 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.800 -5.025 -3.248 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -8.491 -5.145 -2.707 1.00 0.97 H new ATOM 82 N THR A 6 -6.968 -7.705 0.594 1.00 0.40 N ATOM 83 CA THR A 6 -6.377 -8.631 1.511 1.00 0.44 C ATOM 84 C THR A 6 -4.873 -8.399 1.525 1.00 0.46 C ATOM 85 O THR A 6 -4.387 -7.427 0.907 1.00 0.49 O ATOM 86 CB THR A 6 -6.680 -10.096 1.110 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.214 -10.349 -0.238 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.170 -10.382 1.195 1.00 0.56 C ATOM 0 H THR A 6 -7.017 -8.046 -0.366 1.00 0.40 H new ATOM 0 HA THR A 6 -6.800 -8.468 2.502 1.00 0.44 H new ATOM 0 HB THR A 6 -6.157 -10.754 1.805 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.781 -9.868 -0.876 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.359 -11.417 0.909 1.00 0.56 H new ATOM 0 HG22 THR A 6 -8.514 -10.219 2.216 1.00 0.56 H new ATOM 0 HG23 THR A 6 -8.708 -9.715 0.521 1.00 0.56 H new ATOM 96 N THR A 7 -4.125 -9.267 2.156 1.00 0.49 N ATOM 97 CA THR A 7 -2.707 -9.110 2.163 1.00 0.51 C ATOM 98 C THR A 7 -2.113 -9.498 0.835 1.00 0.46 C ATOM 99 O THR A 7 -1.076 -9.014 0.472 1.00 0.47 O ATOM 100 CB THR A 7 -2.032 -9.873 3.297 1.00 0.64 C ATOM 101 OG1 THR A 7 -2.466 -11.241 3.293 1.00 1.09 O ATOM 102 CG2 THR A 7 -2.348 -9.221 4.626 1.00 0.92 C ATOM 0 H THR A 7 -4.476 -10.079 2.664 1.00 0.49 H new ATOM 0 HA THR A 7 -2.516 -8.051 2.337 1.00 0.51 H new ATOM 0 HB THR A 7 -0.952 -9.848 3.148 1.00 0.64 H new ATOM 0 HG1 THR A 7 -2.027 -11.726 4.023 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.860 -9.775 5.428 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.985 -8.193 4.622 1.00 0.92 H new ATOM 0 HG23 THR A 7 -3.426 -9.225 4.786 1.00 0.92 H new ATOM 110 N ASP A 8 -2.817 -10.344 0.103 1.00 0.51 N ATOM 111 CA ASP A 8 -2.380 -10.766 -1.228 1.00 0.54 C ATOM 112 C ASP A 8 -2.435 -9.582 -2.161 1.00 0.50 C ATOM 113 O ASP A 8 -1.469 -9.266 -2.860 1.00 0.52 O ATOM 114 CB ASP A 8 -3.282 -11.871 -1.774 1.00 0.69 C ATOM 115 CG ASP A 8 -2.759 -12.453 -3.069 1.00 1.24 C ATOM 116 OD1 ASP A 8 -1.905 -13.369 -3.042 1.00 1.37 O ATOM 117 OD2 ASP A 8 -3.199 -11.983 -4.147 1.00 2.13 O ATOM 0 H ASP A 8 -3.699 -10.757 0.405 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.363 -11.150 -1.155 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -3.371 -12.664 -1.032 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -4.284 -11.472 -1.936 1.00 0.69 H new ATOM 122 N ASP A 9 -3.566 -8.895 -2.109 1.00 0.50 N ATOM 123 CA ASP A 9 -3.824 -7.721 -2.939 1.00 0.55 C ATOM 124 C ASP A 9 -2.815 -6.642 -2.623 1.00 0.47 C ATOM 125 O ASP A 9 -2.199 -6.054 -3.524 1.00 0.49 O ATOM 126 CB ASP A 9 -5.228 -7.147 -2.681 1.00 0.69 C ATOM 127 CG ASP A 9 -6.366 -8.109 -2.917 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.711 -8.382 -4.072 1.00 1.24 O ATOM 129 OD2 ASP A 9 -6.972 -8.574 -1.939 1.00 1.94 O ATOM 0 H ASP A 9 -4.338 -9.135 -1.487 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.749 -8.034 -3.981 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.277 -6.797 -1.650 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.371 -6.276 -3.320 1.00 0.69 H new ATOM 134 N LEU A 10 -2.650 -6.401 -1.337 1.00 0.43 N ATOM 135 CA LEU A 10 -1.745 -5.396 -0.824 1.00 0.41 C ATOM 136 C LEU A 10 -0.298 -5.747 -1.178 1.00 0.37 C ATOM 137 O LEU A 10 0.452 -4.900 -1.666 1.00 0.42 O ATOM 138 CB LEU A 10 -1.924 -5.297 0.703 1.00 0.44 C ATOM 139 CG LEU A 10 -1.139 -4.209 1.438 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.555 -2.839 0.953 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.367 -4.324 2.936 1.00 0.79 C ATOM 0 H LEU A 10 -3.151 -6.908 -0.608 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.973 -4.432 -1.278 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -2.984 -5.144 0.908 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.651 -6.259 1.137 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.078 -4.344 1.229 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.987 -2.076 1.486 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.359 -2.756 -0.116 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.619 -2.695 1.139 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.804 -3.545 3.451 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.429 -4.207 3.152 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.032 -5.302 3.281 1.00 0.79 H new ATOM 153 N ARG A 11 0.066 -7.015 -0.971 1.00 0.36 N ATOM 154 CA ARG A 11 1.417 -7.493 -1.211 1.00 0.37 C ATOM 155 C ARG A 11 1.810 -7.289 -2.650 1.00 0.37 C ATOM 156 O ARG A 11 2.812 -6.675 -2.918 1.00 0.37 O ATOM 157 CB ARG A 11 1.567 -8.983 -0.891 1.00 0.40 C ATOM 158 CG ARG A 11 3.011 -9.451 -0.886 1.00 0.50 C ATOM 159 CD ARG A 11 3.129 -10.959 -0.963 1.00 0.59 C ATOM 160 NE ARG A 11 2.387 -11.660 0.082 1.00 0.96 N ATOM 161 CZ ARG A 11 2.746 -12.840 0.588 1.00 1.40 C ATOM 162 NH1 ARG A 11 3.939 -13.366 0.299 1.00 1.74 N ATOM 163 NH2 ARG A 11 1.927 -13.475 1.406 1.00 2.00 N ATOM 0 H ARG A 11 -0.573 -7.734 -0.632 1.00 0.36 H new ATOM 0 HA ARG A 11 2.065 -6.916 -0.551 1.00 0.37 H new ATOM 0 HB2 ARG A 11 1.123 -9.185 0.084 1.00 0.40 H new ATOM 0 HB3 ARG A 11 1.006 -9.564 -1.623 1.00 0.40 H new ATOM 0 HG2 ARG A 11 3.538 -9.004 -1.729 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.502 -9.097 0.020 1.00 0.50 H new ATOM 0 HD2 ARG A 11 2.771 -11.293 -1.937 1.00 0.59 H new ATOM 0 HD3 ARG A 11 4.181 -11.236 -0.897 1.00 0.59 H new ATOM 0 HE ARG A 11 1.542 -11.220 0.447 1.00 0.96 H new ATOM 0 HH11 ARG A 11 4.583 -12.864 -0.313 1.00 1.74 H new ATOM 0 HH12 ARG A 11 4.206 -14.269 0.690 1.00 1.74 H new ATOM 0 HH21 ARG A 11 1.026 -13.062 1.647 1.00 2.00 H new ATOM 0 HH22 ARG A 11 2.195 -14.378 1.797 1.00 2.00 H new ATOM 177 N ARG A 12 1.002 -7.786 -3.576 1.00 0.39 N ATOM 178 CA ARG A 12 1.349 -7.723 -4.998 1.00 0.42 C ATOM 179 C ARG A 12 1.601 -6.313 -5.501 1.00 0.42 C ATOM 180 O ARG A 12 2.566 -6.088 -6.216 1.00 0.49 O ATOM 181 CB ARG A 12 0.367 -8.496 -5.886 1.00 0.52 C ATOM 182 CG ARG A 12 0.439 -10.013 -5.706 1.00 1.15 C ATOM 183 CD ARG A 12 1.793 -10.563 -6.139 1.00 1.30 C ATOM 184 NE ARG A 12 1.944 -11.985 -5.850 1.00 1.59 N ATOM 185 CZ ARG A 12 2.879 -12.489 -5.037 1.00 2.08 C ATOM 186 NH1 ARG A 12 3.787 -11.680 -4.505 1.00 2.14 N ATOM 187 NH2 ARG A 12 2.921 -13.789 -4.788 1.00 2.82 N ATOM 0 H ARG A 12 0.108 -8.235 -3.376 1.00 0.39 H new ATOM 0 HA ARG A 12 2.307 -8.237 -5.079 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.647 -8.161 -5.668 1.00 0.52 H new ATOM 0 HB3 ARG A 12 0.566 -8.253 -6.930 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.260 -10.265 -4.661 1.00 1.15 H new ATOM 0 HG3 ARG A 12 -0.351 -10.488 -6.288 1.00 1.15 H new ATOM 0 HD2 ARG A 12 1.922 -10.399 -7.209 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.584 -10.008 -5.634 1.00 1.30 H new ATOM 0 HE ARG A 12 1.296 -12.635 -6.295 1.00 1.59 H new ATOM 0 HH11 ARG A 12 3.768 -10.682 -4.717 1.00 2.14 H new ATOM 0 HH12 ARG A 12 4.504 -12.056 -3.884 1.00 2.14 H new ATOM 0 HH21 ARG A 12 2.238 -14.413 -5.217 1.00 2.82 H new ATOM 0 HH22 ARG A 12 3.637 -14.166 -4.167 1.00 2.82 H new ATOM 201 N ALA A 13 0.798 -5.365 -5.074 1.00 0.41 N ATOM 202 CA ALA A 13 0.992 -3.977 -5.491 1.00 0.47 C ATOM 203 C ALA A 13 2.293 -3.415 -4.908 1.00 0.43 C ATOM 204 O ALA A 13 3.008 -2.639 -5.560 1.00 0.48 O ATOM 205 CB ALA A 13 -0.187 -3.130 -5.063 1.00 0.55 C ATOM 0 H ALA A 13 0.010 -5.517 -4.445 1.00 0.41 H new ATOM 0 HA ALA A 13 1.064 -3.951 -6.578 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.029 -2.099 -5.380 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.097 -3.515 -5.522 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.285 -3.165 -3.978 1.00 0.55 H new ATOM 211 N LEU A 14 2.607 -3.864 -3.706 1.00 0.39 N ATOM 212 CA LEU A 14 3.772 -3.419 -2.963 1.00 0.40 C ATOM 213 C LEU A 14 5.052 -4.080 -3.511 1.00 0.39 C ATOM 214 O LEU A 14 6.113 -3.476 -3.534 1.00 0.46 O ATOM 215 CB LEU A 14 3.567 -3.766 -1.476 1.00 0.44 C ATOM 216 CG LEU A 14 4.552 -3.170 -0.475 1.00 0.43 C ATOM 217 CD1 LEU A 14 4.472 -1.660 -0.509 1.00 0.81 C ATOM 218 CD2 LEU A 14 4.244 -3.673 0.924 1.00 0.70 C ATOM 0 H LEU A 14 2.050 -4.560 -3.210 1.00 0.39 H new ATOM 0 HA LEU A 14 3.890 -2.341 -3.073 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.564 -3.449 -1.191 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.599 -4.851 -1.375 1.00 0.44 H new ATOM 0 HG LEU A 14 5.561 -3.479 -0.747 1.00 0.43 H new ATOM 0 HD11 LEU A 14 5.178 -1.242 0.208 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.718 -1.305 -1.510 1.00 0.81 H new ATOM 0 HD13 LEU A 14 3.462 -1.343 -0.250 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.953 -3.241 1.630 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.231 -3.380 1.201 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.326 -4.760 0.946 1.00 0.70 H new ATOM 230 N VAL A 15 4.931 -5.317 -3.956 1.00 0.38 N ATOM 231 CA VAL A 15 6.059 -6.064 -4.515 1.00 0.44 C ATOM 232 C VAL A 15 6.441 -5.500 -5.886 1.00 0.47 C ATOM 233 O VAL A 15 7.623 -5.306 -6.178 1.00 0.54 O ATOM 234 CB VAL A 15 5.727 -7.589 -4.640 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.877 -8.356 -5.264 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.418 -8.182 -3.283 1.00 0.55 C ATOM 0 H VAL A 15 4.054 -5.837 -3.943 1.00 0.38 H new ATOM 0 HA VAL A 15 6.902 -5.954 -3.833 1.00 0.44 H new ATOM 0 HB VAL A 15 4.853 -7.676 -5.285 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.614 -9.411 -5.336 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.078 -7.963 -6.261 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.767 -8.246 -4.644 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.190 -9.242 -3.393 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.281 -8.062 -2.628 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.560 -7.669 -2.849 1.00 0.55 H new ATOM 246 N GLU A 16 5.435 -5.240 -6.705 1.00 0.48 N ATOM 247 CA GLU A 16 5.615 -4.720 -8.063 1.00 0.58 C ATOM 248 C GLU A 16 6.244 -3.334 -8.083 1.00 0.59 C ATOM 249 O GLU A 16 7.004 -3.009 -8.982 1.00 0.74 O ATOM 250 CB GLU A 16 4.268 -4.655 -8.768 1.00 0.69 C ATOM 251 CG GLU A 16 3.651 -5.998 -9.066 1.00 1.08 C ATOM 252 CD GLU A 16 4.358 -6.734 -10.157 1.00 1.37 C ATOM 253 OE1 GLU A 16 5.347 -7.424 -9.872 1.00 1.79 O ATOM 254 OE2 GLU A 16 3.914 -6.635 -11.328 1.00 1.75 O ATOM 0 H GLU A 16 4.458 -5.383 -6.449 1.00 0.48 H new ATOM 0 HA GLU A 16 6.293 -5.402 -8.576 1.00 0.58 H new ATOM 0 HB2 GLU A 16 3.577 -4.081 -8.151 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.388 -4.109 -9.704 1.00 0.69 H new ATOM 0 HG2 GLU A 16 3.659 -6.605 -8.161 1.00 1.08 H new ATOM 0 HG3 GLU A 16 2.607 -5.858 -9.346 1.00 1.08 H new ATOM 261 N SER A 17 5.932 -2.533 -7.098 1.00 0.55 N ATOM 262 CA SER A 17 6.391 -1.161 -7.081 1.00 0.62 C ATOM 263 C SER A 17 7.648 -0.985 -6.209 1.00 0.66 C ATOM 264 O SER A 17 8.223 0.101 -6.163 1.00 0.81 O ATOM 265 CB SER A 17 5.258 -0.281 -6.572 1.00 0.66 C ATOM 266 OG SER A 17 4.031 -0.616 -7.235 1.00 1.19 O ATOM 0 H SER A 17 5.363 -2.803 -6.296 1.00 0.55 H new ATOM 0 HA SER A 17 6.670 -0.870 -8.093 1.00 0.62 H new ATOM 0 HB2 SER A 17 5.144 -0.409 -5.496 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.498 0.768 -6.744 1.00 0.66 H new ATOM 0 HG SER A 17 3.574 -1.326 -6.738 1.00 1.19 H new ATOM 272 N ALA A 18 8.081 -2.086 -5.572 1.00 0.59 N ATOM 273 CA ALA A 18 9.198 -2.090 -4.600 1.00 0.69 C ATOM 274 C ALA A 18 10.475 -1.482 -5.163 1.00 0.94 C ATOM 275 O ALA A 18 11.158 -0.700 -4.495 1.00 1.31 O ATOM 276 CB ALA A 18 9.466 -3.512 -4.119 1.00 0.71 C ATOM 0 H ALA A 18 7.666 -3.007 -5.715 1.00 0.59 H new ATOM 0 HA ALA A 18 8.891 -1.465 -3.762 1.00 0.69 H new ATOM 0 HB1 ALA A 18 10.289 -3.505 -3.404 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.571 -3.908 -3.638 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.729 -4.140 -4.970 1.00 0.71 H new ATOM 282 N GLY A 19 10.769 -1.834 -6.373 1.00 0.84 N ATOM 283 CA GLY A 19 11.948 -1.341 -7.041 1.00 1.12 C ATOM 284 C GLY A 19 11.818 -1.572 -8.507 1.00 1.09 C ATOM 285 O GLY A 19 12.194 -0.734 -9.328 1.00 1.38 O ATOM 0 H GLY A 19 10.203 -2.471 -6.933 1.00 0.84 H new ATOM 0 HA2 GLY A 19 12.076 -0.278 -6.839 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.835 -1.847 -6.659 1.00 1.12 H new ATOM 289 N GLU A 20 11.300 -2.726 -8.820 1.00 1.07 N ATOM 290 CA GLU A 20 10.986 -3.143 -10.140 1.00 1.31 C ATOM 291 C GLU A 20 9.948 -4.247 -9.989 1.00 1.32 C ATOM 292 O GLU A 20 9.709 -4.693 -8.860 1.00 1.70 O ATOM 293 CB GLU A 20 12.276 -3.643 -10.854 1.00 1.70 C ATOM 294 CG GLU A 20 12.099 -4.193 -12.267 1.00 2.51 C ATOM 295 CD GLU A 20 11.409 -3.236 -13.209 1.00 3.05 C ATOM 296 OE1 GLU A 20 10.167 -3.235 -13.280 1.00 3.30 O ATOM 297 OE2 GLU A 20 12.109 -2.445 -13.882 1.00 3.58 O ATOM 0 H GLU A 20 11.077 -3.432 -8.118 1.00 1.07 H new ATOM 0 HA GLU A 20 10.590 -2.334 -10.754 1.00 1.31 H new ATOM 0 HB2 GLU A 20 12.986 -2.817 -10.895 1.00 1.70 H new ATOM 0 HB3 GLU A 20 12.728 -4.421 -10.238 1.00 1.70 H new ATOM 0 HG2 GLU A 20 13.078 -4.447 -12.674 1.00 2.51 H new ATOM 0 HG3 GLU A 20 11.525 -5.118 -12.218 1.00 2.51 H new ATOM 304 N THR A 21 9.330 -4.620 -11.090 1.00 1.59 N ATOM 305 CA THR A 21 8.349 -5.689 -11.203 1.00 1.78 C ATOM 306 C THR A 21 8.819 -6.931 -10.429 1.00 1.49 C ATOM 307 O THR A 21 9.830 -7.566 -10.800 1.00 1.79 O ATOM 308 CB THR A 21 8.238 -6.017 -12.690 1.00 2.25 C ATOM 309 OG1 THR A 21 7.987 -4.778 -13.406 1.00 2.61 O ATOM 310 CG2 THR A 21 7.110 -7.006 -12.960 1.00 2.75 C ATOM 0 H THR A 21 9.506 -4.161 -11.984 1.00 1.59 H new ATOM 0 HA THR A 21 7.389 -5.384 -10.787 1.00 1.78 H new ATOM 0 HB THR A 21 9.166 -6.480 -13.026 1.00 2.25 H new ATOM 0 HG1 THR A 21 8.840 -4.373 -13.668 1.00 2.61 H new ATOM 0 HG21 THR A 21 7.059 -7.217 -14.028 1.00 2.75 H new ATOM 0 HG22 THR A 21 7.299 -7.931 -12.416 1.00 2.75 H new ATOM 0 HG23 THR A 21 6.164 -6.578 -12.630 1.00 2.75 H new ATOM 318 N ASP A 22 8.091 -7.234 -9.359 1.00 1.18 N ATOM 319 CA ASP A 22 8.441 -8.254 -8.372 1.00 0.96 C ATOM 320 C ASP A 22 9.793 -7.937 -7.764 1.00 0.88 C ATOM 321 O ASP A 22 10.832 -8.484 -8.151 1.00 1.33 O ATOM 322 CB ASP A 22 8.380 -9.684 -8.928 1.00 1.20 C ATOM 323 CG ASP A 22 8.593 -10.758 -7.870 1.00 1.45 C ATOM 324 OD1 ASP A 22 7.656 -11.042 -7.075 1.00 1.65 O ATOM 325 OD2 ASP A 22 9.711 -11.309 -7.778 1.00 2.09 O ATOM 0 H ASP A 22 7.212 -6.762 -9.147 1.00 1.18 H new ATOM 0 HA ASP A 22 7.685 -8.224 -7.587 1.00 0.96 H new ATOM 0 HB2 ASP A 22 7.411 -9.840 -9.402 1.00 1.20 H new ATOM 0 HB3 ASP A 22 9.136 -9.796 -9.705 1.00 1.20 H new ATOM 330 N GLY A 23 9.789 -6.957 -6.901 1.00 0.62 N ATOM 331 CA GLY A 23 10.991 -6.520 -6.274 1.00 0.64 C ATOM 332 C GLY A 23 11.274 -7.253 -5.005 1.00 0.74 C ATOM 333 O GLY A 23 12.106 -8.160 -4.970 1.00 1.25 O ATOM 0 H GLY A 23 8.953 -6.446 -6.619 1.00 0.62 H new ATOM 0 HA2 GLY A 23 11.826 -6.656 -6.962 1.00 0.64 H new ATOM 0 HA3 GLY A 23 10.920 -5.453 -6.065 1.00 0.64 H new ATOM 337 N THR A 24 10.557 -6.899 -3.993 1.00 0.68 N ATOM 338 CA THR A 24 10.724 -7.454 -2.689 1.00 0.78 C ATOM 339 C THR A 24 9.384 -8.010 -2.239 1.00 0.70 C ATOM 340 O THR A 24 8.431 -7.256 -2.074 1.00 0.94 O ATOM 341 CB THR A 24 11.193 -6.328 -1.738 1.00 1.01 C ATOM 342 OG1 THR A 24 12.434 -5.771 -2.244 1.00 1.78 O ATOM 343 CG2 THR A 24 11.407 -6.849 -0.321 1.00 0.96 C ATOM 0 H THR A 24 9.819 -6.197 -4.049 1.00 0.68 H new ATOM 0 HA THR A 24 11.465 -8.253 -2.686 1.00 0.78 H new ATOM 0 HB THR A 24 10.419 -5.561 -1.700 1.00 1.01 H new ATOM 0 HG1 THR A 24 12.738 -5.055 -1.648 1.00 1.78 H new ATOM 0 HG21 THR A 24 11.736 -6.032 0.321 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.472 -7.257 0.062 1.00 0.96 H new ATOM 0 HG23 THR A 24 12.166 -7.631 -0.332 1.00 0.96 H new ATOM 351 N ASP A 25 9.274 -9.321 -2.191 1.00 0.63 N ATOM 352 CA ASP A 25 8.040 -9.952 -1.750 1.00 0.57 C ATOM 353 C ASP A 25 7.923 -9.841 -0.244 1.00 0.74 C ATOM 354 O ASP A 25 8.814 -10.264 0.491 1.00 1.73 O ATOM 355 CB ASP A 25 7.976 -11.422 -2.159 1.00 0.66 C ATOM 356 CG ASP A 25 6.590 -12.017 -1.965 1.00 1.34 C ATOM 357 OD1 ASP A 25 6.291 -12.446 -0.838 1.00 1.86 O ATOM 358 OD2 ASP A 25 5.775 -12.064 -2.922 1.00 2.00 O ATOM 0 H ASP A 25 10.017 -9.970 -2.449 1.00 0.63 H new ATOM 0 HA ASP A 25 7.211 -9.434 -2.231 1.00 0.57 H new ATOM 0 HB2 ASP A 25 8.267 -11.518 -3.205 1.00 0.66 H new ATOM 0 HB3 ASP A 25 8.698 -11.991 -1.574 1.00 0.66 H new ATOM 363 N LEU A 26 6.840 -9.283 0.212 1.00 0.53 N ATOM 364 CA LEU A 26 6.615 -9.104 1.612 1.00 0.46 C ATOM 365 C LEU A 26 5.850 -10.273 2.146 1.00 0.60 C ATOM 366 O LEU A 26 4.633 -10.240 2.292 1.00 0.86 O ATOM 367 CB LEU A 26 5.916 -7.771 1.965 1.00 0.43 C ATOM 368 CG LEU A 26 6.719 -6.465 1.786 1.00 0.42 C ATOM 369 CD1 LEU A 26 8.063 -6.542 2.488 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.875 -6.078 0.326 1.00 0.79 C ATOM 0 H LEU A 26 6.086 -8.938 -0.382 1.00 0.53 H new ATOM 0 HA LEU A 26 7.593 -9.050 2.090 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.014 -7.695 1.357 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.596 -7.827 3.005 1.00 0.43 H new ATOM 0 HG LEU A 26 6.141 -5.672 2.260 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.604 -5.607 2.343 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.908 -6.709 3.554 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.644 -7.365 2.072 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.447 -5.153 0.254 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.399 -6.871 -0.207 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.891 -5.932 -0.119 1.00 0.79 H new ATOM 382 N SER A 27 6.559 -11.330 2.287 1.00 0.69 N ATOM 383 CA SER A 27 6.043 -12.549 2.836 1.00 0.87 C ATOM 384 C SER A 27 5.807 -12.403 4.347 1.00 0.86 C ATOM 385 O SER A 27 6.666 -11.865 5.077 1.00 1.38 O ATOM 386 CB SER A 27 7.043 -13.661 2.570 1.00 1.31 C ATOM 387 OG SER A 27 7.380 -13.719 1.186 1.00 1.77 O ATOM 0 H SER A 27 7.542 -11.384 2.020 1.00 0.69 H new ATOM 0 HA SER A 27 5.088 -12.785 2.366 1.00 0.87 H new ATOM 0 HB2 SER A 27 7.943 -13.495 3.161 1.00 1.31 H new ATOM 0 HB3 SER A 27 6.624 -14.616 2.887 1.00 1.31 H new ATOM 0 HG SER A 27 6.718 -13.216 0.667 1.00 1.77 H new ATOM 393 N GLY A 28 4.651 -12.837 4.801 1.00 0.85 N ATOM 394 CA GLY A 28 4.352 -12.824 6.211 1.00 1.04 C ATOM 395 C GLY A 28 3.441 -11.695 6.591 1.00 0.98 C ATOM 396 O GLY A 28 2.688 -11.176 5.754 1.00 1.37 O ATOM 0 H GLY A 28 3.904 -13.203 4.211 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.889 -13.771 6.490 1.00 1.04 H new ATOM 0 HA3 GLY A 28 5.281 -12.744 6.776 1.00 1.04 H new ATOM 400 N ASP A 29 3.501 -11.301 7.833 1.00 0.88 N ATOM 401 CA ASP A 29 2.703 -10.202 8.308 1.00 0.85 C ATOM 402 C ASP A 29 3.503 -8.944 8.165 1.00 0.73 C ATOM 403 O ASP A 29 4.294 -8.576 9.028 1.00 0.93 O ATOM 404 CB ASP A 29 2.242 -10.379 9.755 1.00 1.08 C ATOM 405 CG ASP A 29 1.359 -9.229 10.208 1.00 1.69 C ATOM 406 OD1 ASP A 29 0.161 -9.251 9.915 1.00 2.39 O ATOM 407 OD2 ASP A 29 1.849 -8.292 10.869 1.00 2.15 O ATOM 0 H ASP A 29 4.099 -11.728 8.540 1.00 0.88 H new ATOM 0 HA ASP A 29 1.795 -10.156 7.707 1.00 0.85 H new ATOM 0 HB2 ASP A 29 1.695 -11.317 9.851 1.00 1.08 H new ATOM 0 HB3 ASP A 29 3.112 -10.449 10.408 1.00 1.08 H new ATOM 412 N PHE A 30 3.361 -8.334 7.042 1.00 0.56 N ATOM 413 CA PHE A 30 4.090 -7.133 6.733 1.00 0.50 C ATOM 414 C PHE A 30 3.295 -5.900 7.116 1.00 0.41 C ATOM 415 O PHE A 30 3.736 -4.792 6.902 1.00 0.40 O ATOM 416 CB PHE A 30 4.457 -7.108 5.236 1.00 0.50 C ATOM 417 CG PHE A 30 3.277 -7.168 4.282 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.651 -8.372 4.014 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.789 -6.019 3.672 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.573 -8.431 3.159 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.711 -6.074 2.817 1.00 0.45 C ATOM 422 CZ PHE A 30 1.134 -7.276 2.519 1.00 0.50 C ATOM 0 H PHE A 30 2.735 -8.648 6.300 1.00 0.56 H new ATOM 0 HA PHE A 30 5.010 -7.127 7.317 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.023 -6.199 5.032 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.117 -7.949 5.026 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.012 -9.277 4.481 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.262 -5.069 3.871 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.070 -9.371 2.986 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.321 -5.166 2.381 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.340 -7.330 1.789 1.00 0.50 H new ATOM 432 N LEU A 31 2.153 -6.116 7.746 1.00 0.43 N ATOM 433 CA LEU A 31 1.212 -5.051 8.072 1.00 0.44 C ATOM 434 C LEU A 31 1.805 -3.957 8.942 1.00 0.52 C ATOM 435 O LEU A 31 1.624 -2.777 8.650 1.00 0.66 O ATOM 436 CB LEU A 31 -0.095 -5.588 8.674 1.00 0.52 C ATOM 437 CG LEU A 31 -1.073 -6.314 7.720 1.00 0.68 C ATOM 438 CD1 LEU A 31 -1.490 -5.409 6.574 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.501 -7.624 7.196 1.00 1.47 C ATOM 0 H LEU A 31 1.848 -7.041 8.049 1.00 0.43 H new ATOM 0 HA LEU A 31 0.973 -4.587 7.115 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.163 -6.276 9.479 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.626 -4.751 9.127 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.960 -6.562 8.303 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -2.177 -5.945 5.919 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.984 -4.523 6.972 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -0.608 -5.109 6.008 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.224 -8.096 6.531 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.420 -7.426 6.648 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.289 -8.289 8.033 1.00 1.47 H new ATOM 451 N ASP A 32 2.514 -4.315 9.985 1.00 0.60 N ATOM 452 CA ASP A 32 3.113 -3.276 10.817 1.00 0.84 C ATOM 453 C ASP A 32 4.594 -3.153 10.586 1.00 0.71 C ATOM 454 O ASP A 32 5.288 -2.477 11.335 1.00 0.85 O ATOM 455 CB ASP A 32 2.778 -3.388 12.321 1.00 1.20 C ATOM 456 CG ASP A 32 3.272 -4.634 13.002 1.00 1.57 C ATOM 457 OD1 ASP A 32 4.442 -4.689 13.416 1.00 2.05 O ATOM 458 OD2 ASP A 32 2.473 -5.575 13.188 1.00 2.21 O ATOM 0 H ASP A 32 2.692 -5.276 10.278 1.00 0.60 H new ATOM 0 HA ASP A 32 2.642 -2.350 10.488 1.00 0.84 H new ATOM 0 HB2 ASP A 32 3.198 -2.523 12.835 1.00 1.20 H new ATOM 0 HB3 ASP A 32 1.696 -3.335 12.440 1.00 1.20 H new ATOM 463 N LEU A 33 5.079 -3.757 9.520 1.00 0.55 N ATOM 464 CA LEU A 33 6.469 -3.595 9.147 1.00 0.52 C ATOM 465 C LEU A 33 6.629 -2.241 8.519 1.00 0.51 C ATOM 466 O LEU A 33 6.032 -1.954 7.494 1.00 0.77 O ATOM 467 CB LEU A 33 6.950 -4.678 8.181 1.00 0.60 C ATOM 468 CG LEU A 33 7.080 -6.088 8.741 1.00 0.84 C ATOM 469 CD1 LEU A 33 7.562 -7.022 7.652 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.051 -6.111 9.911 1.00 1.44 C ATOM 0 H LEU A 33 4.536 -4.360 8.901 1.00 0.55 H new ATOM 0 HA LEU A 33 7.079 -3.688 10.045 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.262 -4.710 7.336 1.00 0.60 H new ATOM 0 HB3 LEU A 33 7.922 -4.377 7.789 1.00 0.60 H new ATOM 0 HG LEU A 33 6.104 -6.417 9.097 1.00 0.84 H new ATOM 0 HD11 LEU A 33 7.655 -8.031 8.053 1.00 1.48 H new ATOM 0 HD12 LEU A 33 6.846 -7.023 6.830 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.533 -6.686 7.287 1.00 1.48 H new ATOM 0 HD21 LEU A 33 8.131 -7.127 10.298 1.00 1.44 H new ATOM 0 HD22 LEU A 33 9.032 -5.772 9.577 1.00 1.44 H new ATOM 0 HD23 LEU A 33 7.688 -5.451 10.698 1.00 1.44 H new ATOM 482 N ARG A 34 7.400 -1.408 9.152 1.00 0.35 N ATOM 483 CA ARG A 34 7.574 -0.054 8.697 1.00 0.37 C ATOM 484 C ARG A 34 8.366 -0.025 7.414 1.00 0.37 C ATOM 485 O ARG A 34 9.306 -0.806 7.233 1.00 0.49 O ATOM 486 CB ARG A 34 8.225 0.853 9.760 1.00 0.44 C ATOM 487 CG ARG A 34 7.391 1.106 11.029 1.00 0.53 C ATOM 488 CD ARG A 34 7.246 -0.137 11.904 1.00 0.95 C ATOM 489 NE ARG A 34 8.545 -0.753 12.226 1.00 1.56 N ATOM 490 CZ ARG A 34 8.725 -2.037 12.546 1.00 2.31 C ATOM 491 NH1 ARG A 34 7.703 -2.869 12.521 1.00 2.63 N ATOM 492 NH2 ARG A 34 9.925 -2.488 12.859 1.00 3.28 N ATOM 0 H ARG A 34 7.925 -1.642 9.994 1.00 0.35 H new ATOM 0 HA ARG A 34 6.578 0.348 8.510 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.176 0.409 10.056 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.452 1.815 9.300 1.00 0.44 H new ATOM 0 HG2 ARG A 34 7.857 1.901 11.611 1.00 0.53 H new ATOM 0 HG3 ARG A 34 6.401 1.459 10.742 1.00 0.53 H new ATOM 0 HD2 ARG A 34 6.735 0.131 12.829 1.00 0.95 H new ATOM 0 HD3 ARG A 34 6.618 -0.867 11.393 1.00 0.95 H new ATOM 0 HE ARG A 34 9.370 -0.153 12.203 1.00 1.56 H new ATOM 0 HH11 ARG A 34 6.777 -2.532 12.258 1.00 2.63 H new ATOM 0 HH12 ARG A 34 7.838 -3.850 12.765 1.00 2.63 H new ATOM 0 HH21 ARG A 34 10.724 -1.854 12.858 1.00 3.28 H new ATOM 0 HH22 ARG A 34 10.053 -3.470 13.102 1.00 3.28 H new ATOM 506 N PHE A 35 7.993 0.866 6.535 1.00 0.32 N ATOM 507 CA PHE A 35 8.629 1.003 5.248 1.00 0.35 C ATOM 508 C PHE A 35 10.104 1.366 5.355 1.00 0.46 C ATOM 509 O PHE A 35 10.896 0.992 4.499 1.00 0.53 O ATOM 510 CB PHE A 35 7.841 1.938 4.325 1.00 0.33 C ATOM 511 CG PHE A 35 6.549 1.319 3.852 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.531 0.261 2.974 1.00 0.43 C ATOM 513 CD2 PHE A 35 5.346 1.822 4.291 1.00 0.37 C ATOM 514 CE1 PHE A 35 5.336 -0.281 2.545 1.00 0.52 C ATOM 515 CE2 PHE A 35 4.156 1.291 3.867 1.00 0.44 C ATOM 516 CZ PHE A 35 4.207 0.129 2.977 1.00 0.53 C ATOM 0 H PHE A 35 7.231 1.525 6.692 1.00 0.32 H new ATOM 0 HA PHE A 35 8.612 0.020 4.778 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.625 2.868 4.852 1.00 0.33 H new ATOM 0 HB3 PHE A 35 8.455 2.196 3.462 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.463 -0.151 2.616 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.339 2.651 4.983 1.00 0.37 H new ATOM 0 HE1 PHE A 35 5.357 -1.080 1.818 1.00 0.52 H new ATOM 0 HE2 PHE A 35 3.213 1.715 4.178 1.00 0.44 H new ATOM 0 HZ PHE A 35 3.297 -0.377 2.689 1.00 0.53 H new ATOM 526 N GLU A 36 10.474 2.057 6.414 1.00 0.59 N ATOM 527 CA GLU A 36 11.874 2.351 6.685 1.00 0.80 C ATOM 528 C GLU A 36 12.666 1.051 6.936 1.00 0.82 C ATOM 529 O GLU A 36 13.825 0.934 6.547 1.00 0.94 O ATOM 530 CB GLU A 36 12.013 3.308 7.880 1.00 1.02 C ATOM 531 CG GLU A 36 11.327 2.828 9.153 1.00 1.13 C ATOM 532 CD GLU A 36 11.609 3.715 10.337 1.00 1.46 C ATOM 533 OE1 GLU A 36 10.932 4.759 10.483 1.00 1.87 O ATOM 534 OE2 GLU A 36 12.497 3.387 11.141 1.00 1.95 O ATOM 0 H GLU A 36 9.824 2.429 7.107 1.00 0.59 H new ATOM 0 HA GLU A 36 12.291 2.843 5.806 1.00 0.80 H new ATOM 0 HB2 GLU A 36 13.072 3.459 8.087 1.00 1.02 H new ATOM 0 HB3 GLU A 36 11.601 4.278 7.603 1.00 1.02 H new ATOM 0 HG2 GLU A 36 10.251 2.784 8.986 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.657 1.814 9.378 1.00 1.13 H new ATOM 541 N ASP A 37 11.999 0.058 7.515 1.00 0.76 N ATOM 542 CA ASP A 37 12.626 -1.221 7.861 1.00 0.84 C ATOM 543 C ASP A 37 12.840 -2.048 6.599 1.00 0.79 C ATOM 544 O ASP A 37 13.850 -2.718 6.450 1.00 0.97 O ATOM 545 CB ASP A 37 11.748 -1.999 8.870 1.00 0.93 C ATOM 546 CG ASP A 37 12.400 -3.267 9.418 1.00 1.26 C ATOM 547 OD1 ASP A 37 12.495 -4.269 8.665 1.00 1.98 O ATOM 548 OD2 ASP A 37 12.864 -3.275 10.574 1.00 1.31 O ATOM 0 H ASP A 37 11.010 0.113 7.759 1.00 0.76 H new ATOM 0 HA ASP A 37 13.592 -1.026 8.327 1.00 0.84 H new ATOM 0 HB2 ASP A 37 11.502 -1.341 9.703 1.00 0.93 H new ATOM 0 HB3 ASP A 37 10.808 -2.267 8.387 1.00 0.93 H new ATOM 553 N ILE A 38 11.903 -1.961 5.660 1.00 0.62 N ATOM 554 CA ILE A 38 12.022 -2.708 4.413 1.00 0.62 C ATOM 555 C ILE A 38 12.660 -1.879 3.304 1.00 0.63 C ATOM 556 O ILE A 38 12.646 -2.272 2.137 1.00 0.69 O ATOM 557 CB ILE A 38 10.678 -3.328 3.931 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.586 -2.253 3.822 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.245 -4.445 4.873 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.258 -2.774 3.314 1.00 0.65 C ATOM 0 H ILE A 38 11.063 -1.388 5.737 1.00 0.62 H new ATOM 0 HA ILE A 38 12.688 -3.540 4.643 1.00 0.62 H new ATOM 0 HB ILE A 38 10.830 -3.751 2.938 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.436 -1.801 4.802 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.933 -1.463 3.156 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.304 -4.870 4.525 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.009 -5.222 4.892 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.112 -4.043 5.877 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.540 -1.955 3.266 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.391 -3.200 2.319 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.886 -3.543 3.991 1.00 0.65 H new ATOM 572 N GLY A 39 13.262 -0.757 3.701 1.00 0.66 N ATOM 573 CA GLY A 39 13.979 0.121 2.785 1.00 0.76 C ATOM 574 C GLY A 39 13.117 0.590 1.651 1.00 0.64 C ATOM 575 O GLY A 39 13.483 0.470 0.469 1.00 0.74 O ATOM 0 H GLY A 39 13.264 -0.434 4.669 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.355 0.985 3.333 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.846 -0.405 2.385 1.00 0.76 H new ATOM 579 N TYR A 40 11.983 1.106 1.985 1.00 0.50 N ATOM 580 CA TYR A 40 11.032 1.483 1.007 1.00 0.41 C ATOM 581 C TYR A 40 11.020 2.977 0.821 1.00 0.40 C ATOM 582 O TYR A 40 10.966 3.732 1.792 1.00 0.57 O ATOM 583 CB TYR A 40 9.669 1.011 1.439 1.00 0.43 C ATOM 584 CG TYR A 40 8.872 0.489 0.319 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.076 -0.781 -0.180 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.876 1.268 -0.217 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.297 -1.265 -1.191 1.00 0.99 C ATOM 588 CE2 TYR A 40 7.093 0.800 -1.239 1.00 0.97 C ATOM 589 CZ TYR A 40 7.461 -0.489 -1.826 1.00 1.10 C ATOM 590 OH TYR A 40 6.518 -0.990 -2.711 1.00 1.52 O ATOM 0 H TYR A 40 11.693 1.277 2.948 1.00 0.50 H new ATOM 0 HA TYR A 40 11.301 1.024 0.056 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.780 0.234 2.195 1.00 0.43 H new ATOM 0 HB3 TYR A 40 9.134 1.837 1.908 1.00 0.43 H new ATOM 0 HD1 TYR A 40 9.860 -1.398 0.233 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.708 2.261 0.172 1.00 0.65 H new ATOM 0 HE1 TYR A 40 8.373 -2.306 -1.470 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.240 1.359 -1.596 1.00 0.97 H new ATOM 0 HH TYR A 40 6.747 -1.914 -2.945 1.00 1.52 H new ATOM 600 N ASP A 41 11.074 3.394 -0.406 1.00 0.45 N ATOM 601 CA ASP A 41 11.026 4.800 -0.740 1.00 0.57 C ATOM 602 C ASP A 41 9.568 5.211 -0.933 1.00 0.46 C ATOM 603 O ASP A 41 8.760 4.412 -1.425 1.00 0.44 O ATOM 604 CB ASP A 41 11.827 5.046 -2.020 1.00 0.78 C ATOM 605 CG ASP A 41 11.834 6.487 -2.457 1.00 1.35 C ATOM 606 OD1 ASP A 41 10.864 6.945 -3.074 1.00 2.04 O ATOM 607 OD2 ASP A 41 12.793 7.195 -2.164 1.00 1.88 O ATOM 0 H ASP A 41 11.153 2.774 -1.212 1.00 0.45 H new ATOM 0 HA ASP A 41 11.462 5.395 0.063 1.00 0.57 H new ATOM 0 HB2 ASP A 41 12.854 4.717 -1.865 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.413 4.434 -2.821 1.00 0.78 H new ATOM 612 N SER A 42 9.221 6.425 -0.536 1.00 0.46 N ATOM 613 CA SER A 42 7.859 6.917 -0.657 1.00 0.47 C ATOM 614 C SER A 42 7.334 6.966 -2.075 1.00 0.45 C ATOM 615 O SER A 42 6.163 6.845 -2.259 1.00 0.49 O ATOM 616 CB SER A 42 7.698 8.252 0.005 1.00 0.66 C ATOM 617 OG SER A 42 8.899 9.047 -0.216 1.00 1.03 O ATOM 0 H SER A 42 9.872 7.093 -0.123 1.00 0.46 H new ATOM 0 HA SER A 42 7.249 6.179 -0.136 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.827 8.768 -0.399 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.525 8.123 1.073 1.00 0.66 H new ATOM 622 N LEU A 43 8.188 7.118 -3.073 1.00 0.51 N ATOM 623 CA LEU A 43 7.721 7.147 -4.456 1.00 0.63 C ATOM 624 C LEU A 43 7.167 5.775 -4.796 1.00 0.56 C ATOM 625 O LEU A 43 6.102 5.659 -5.390 1.00 0.61 O ATOM 626 CB LEU A 43 8.857 7.604 -5.423 1.00 0.82 C ATOM 627 CG LEU A 43 8.547 7.782 -6.944 1.00 1.11 C ATOM 628 CD1 LEU A 43 8.399 6.455 -7.684 1.00 1.63 C ATOM 629 CD2 LEU A 43 7.310 8.642 -7.145 1.00 1.86 C ATOM 0 H LEU A 43 9.196 7.222 -2.959 1.00 0.51 H new ATOM 0 HA LEU A 43 6.925 7.882 -4.577 1.00 0.63 H new ATOM 0 HB2 LEU A 43 9.237 8.556 -5.053 1.00 0.82 H new ATOM 0 HB3 LEU A 43 9.669 6.882 -5.337 1.00 0.82 H new ATOM 0 HG LEU A 43 9.410 8.288 -7.376 1.00 1.11 H new ATOM 0 HD11 LEU A 43 8.185 6.647 -8.735 1.00 1.63 H new ATOM 0 HD12 LEU A 43 9.325 5.886 -7.600 1.00 1.63 H new ATOM 0 HD13 LEU A 43 7.581 5.883 -7.245 1.00 1.63 H new ATOM 0 HD21 LEU A 43 7.113 8.753 -8.211 1.00 1.86 H new ATOM 0 HD22 LEU A 43 6.454 8.167 -6.665 1.00 1.86 H new ATOM 0 HD23 LEU A 43 7.474 9.625 -6.703 1.00 1.86 H new ATOM 641 N ALA A 44 7.856 4.750 -4.330 1.00 0.50 N ATOM 642 CA ALA A 44 7.424 3.381 -4.526 1.00 0.48 C ATOM 643 C ALA A 44 6.150 3.132 -3.727 1.00 0.41 C ATOM 644 O ALA A 44 5.268 2.392 -4.146 1.00 0.47 O ATOM 645 CB ALA A 44 8.514 2.421 -4.092 1.00 0.51 C ATOM 0 H ALA A 44 8.727 4.843 -3.807 1.00 0.50 H new ATOM 0 HA ALA A 44 7.221 3.215 -5.584 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.177 1.395 -4.244 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.412 2.599 -4.683 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.737 2.577 -3.036 1.00 0.51 H new ATOM 651 N LEU A 45 6.059 3.777 -2.584 1.00 0.34 N ATOM 652 CA LEU A 45 4.897 3.683 -1.723 1.00 0.31 C ATOM 653 C LEU A 45 3.693 4.407 -2.352 1.00 0.32 C ATOM 654 O LEU A 45 2.574 3.885 -2.349 1.00 0.34 O ATOM 655 CB LEU A 45 5.239 4.233 -0.336 1.00 0.29 C ATOM 656 CG LEU A 45 4.127 4.221 0.701 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.544 2.829 0.839 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.670 4.697 2.038 1.00 0.86 C ATOM 0 H LEU A 45 6.793 4.386 -2.223 1.00 0.34 H new ATOM 0 HA LEU A 45 4.613 2.637 -1.610 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.078 3.660 0.059 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.582 5.261 -0.454 1.00 0.29 H new ATOM 0 HG LEU A 45 3.334 4.894 0.375 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.750 2.840 1.585 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.137 2.508 -0.120 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.326 2.136 1.151 1.00 0.86 H new ATOM 0 HD21 LEU A 45 3.871 4.687 2.779 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.473 4.035 2.361 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.056 5.711 1.934 1.00 0.86 H new ATOM 670 N MET A 46 3.948 5.587 -2.912 1.00 0.35 N ATOM 671 CA MET A 46 2.943 6.376 -3.638 1.00 0.39 C ATOM 672 C MET A 46 2.432 5.561 -4.786 1.00 0.41 C ATOM 673 O MET A 46 1.238 5.480 -5.023 1.00 0.46 O ATOM 674 CB MET A 46 3.563 7.655 -4.223 1.00 0.46 C ATOM 675 CG MET A 46 4.044 8.677 -3.218 1.00 0.50 C ATOM 676 SD MET A 46 2.720 9.490 -2.327 1.00 0.85 S ATOM 677 CE MET A 46 1.781 10.205 -3.677 1.00 1.73 C ATOM 0 H MET A 46 4.866 6.031 -2.877 1.00 0.35 H new ATOM 0 HA MET A 46 2.148 6.641 -2.942 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.405 7.371 -4.854 1.00 0.46 H new ATOM 0 HB3 MET A 46 2.825 8.130 -4.870 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.704 8.187 -2.502 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.638 9.430 -3.735 1.00 0.50 H new ATOM 0 HE1 MET A 46 1.686 11.280 -3.525 1.00 1.73 H new ATOM 0 HE2 MET A 46 2.296 10.016 -4.619 1.00 1.73 H new ATOM 0 HE3 MET A 46 0.789 9.754 -3.709 1.00 1.73 H new ATOM 687 N GLU A 47 3.366 4.953 -5.483 1.00 0.40 N ATOM 688 CA GLU A 47 3.096 4.118 -6.617 1.00 0.44 C ATOM 689 C GLU A 47 2.261 2.912 -6.202 1.00 0.42 C ATOM 690 O GLU A 47 1.243 2.649 -6.805 1.00 0.50 O ATOM 691 CB GLU A 47 4.421 3.706 -7.248 1.00 0.49 C ATOM 692 CG GLU A 47 4.295 2.876 -8.511 1.00 0.71 C ATOM 693 CD GLU A 47 3.445 3.541 -9.560 1.00 0.88 C ATOM 694 OE1 GLU A 47 3.833 4.608 -10.076 1.00 1.43 O ATOM 695 OE2 GLU A 47 2.390 2.998 -9.913 1.00 1.63 O ATOM 0 H GLU A 47 4.359 5.032 -5.265 1.00 0.40 H new ATOM 0 HA GLU A 47 2.514 4.665 -7.358 1.00 0.44 H new ATOM 0 HB2 GLU A 47 4.993 4.605 -7.477 1.00 0.49 H new ATOM 0 HB3 GLU A 47 4.996 3.141 -6.515 1.00 0.49 H new ATOM 0 HG2 GLU A 47 5.288 2.689 -8.919 1.00 0.71 H new ATOM 0 HG3 GLU A 47 3.865 1.906 -8.262 1.00 0.71 H new ATOM 702 N THR A 48 2.687 2.221 -5.150 1.00 0.38 N ATOM 703 CA THR A 48 1.953 1.088 -4.593 1.00 0.38 C ATOM 704 C THR A 48 0.504 1.483 -4.290 1.00 0.37 C ATOM 705 O THR A 48 -0.434 0.817 -4.749 1.00 0.41 O ATOM 706 CB THR A 48 2.639 0.589 -3.301 1.00 0.39 C ATOM 707 OG1 THR A 48 3.935 0.063 -3.618 1.00 0.47 O ATOM 708 CG2 THR A 48 1.807 -0.486 -2.610 1.00 0.42 C ATOM 0 H THR A 48 3.555 2.431 -4.657 1.00 0.38 H new ATOM 0 HA THR A 48 1.952 0.285 -5.330 1.00 0.38 H new ATOM 0 HB THR A 48 2.736 1.434 -2.620 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.573 0.801 -3.712 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.317 -0.815 -1.705 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.831 -0.078 -2.348 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.677 -1.334 -3.282 1.00 0.42 H new ATOM 716 N ALA A 49 0.339 2.565 -3.527 1.00 0.35 N ATOM 717 CA ALA A 49 -0.971 3.058 -3.169 1.00 0.38 C ATOM 718 C ALA A 49 -1.774 3.375 -4.421 1.00 0.40 C ATOM 719 O ALA A 49 -2.798 2.770 -4.658 1.00 0.42 O ATOM 720 CB ALA A 49 -0.856 4.286 -2.272 1.00 0.42 C ATOM 0 H ALA A 49 1.111 3.114 -3.147 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.495 2.282 -2.612 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.853 4.642 -2.013 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.317 4.023 -1.362 1.00 0.42 H new ATOM 0 HB3 ALA A 49 -0.315 5.072 -2.799 1.00 0.42 H new ATOM 726 N ALA A 50 -1.233 4.252 -5.267 1.00 0.43 N ATOM 727 CA ALA A 50 -1.911 4.707 -6.488 1.00 0.48 C ATOM 728 C ALA A 50 -2.250 3.558 -7.434 1.00 0.47 C ATOM 729 O ALA A 50 -3.224 3.629 -8.171 1.00 0.51 O ATOM 730 CB ALA A 50 -1.085 5.762 -7.209 1.00 0.58 C ATOM 0 H ALA A 50 -0.313 4.669 -5.128 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.854 5.152 -6.172 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.609 6.082 -8.109 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.936 6.619 -6.552 1.00 0.58 H new ATOM 0 HB3 ALA A 50 -0.117 5.342 -7.483 1.00 0.58 H new ATOM 736 N ARG A 51 -1.463 2.501 -7.390 1.00 0.46 N ATOM 737 CA ARG A 51 -1.658 1.324 -8.231 1.00 0.51 C ATOM 738 C ARG A 51 -2.963 0.622 -7.826 1.00 0.49 C ATOM 739 O ARG A 51 -3.666 0.039 -8.649 1.00 0.62 O ATOM 740 CB ARG A 51 -0.444 0.405 -8.060 1.00 0.57 C ATOM 741 CG ARG A 51 -0.194 -0.565 -9.184 1.00 0.79 C ATOM 742 CD ARG A 51 1.180 -1.192 -9.026 1.00 0.80 C ATOM 743 NE ARG A 51 1.606 -1.927 -10.217 1.00 1.38 N ATOM 744 CZ ARG A 51 2.867 -1.972 -10.690 1.00 1.81 C ATOM 745 NH1 ARG A 51 3.868 -1.338 -10.043 1.00 1.82 N ATOM 746 NH2 ARG A 51 3.129 -2.658 -11.799 1.00 2.77 N ATOM 0 H ARG A 51 -0.660 2.429 -6.765 1.00 0.46 H new ATOM 0 HA ARG A 51 -1.742 1.601 -9.282 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.443 1.026 -7.937 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.568 -0.161 -7.137 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -0.960 -1.341 -9.184 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -0.261 -0.050 -10.142 1.00 0.79 H new ATOM 0 HD2 ARG A 51 1.908 -0.411 -8.806 1.00 0.80 H new ATOM 0 HD3 ARG A 51 1.170 -1.868 -8.171 1.00 0.80 H new ATOM 0 HE ARG A 51 0.893 -2.446 -10.729 1.00 1.38 H new ATOM 0 HH11 ARG A 51 3.673 -0.818 -9.187 1.00 1.82 H new ATOM 0 HH12 ARG A 51 4.819 -1.379 -10.410 1.00 1.82 H new ATOM 0 HH21 ARG A 51 2.378 -3.146 -12.286 1.00 2.77 H new ATOM 0 HH22 ARG A 51 4.081 -2.696 -12.162 1.00 2.77 H new ATOM 760 N LEU A 52 -3.284 0.726 -6.559 1.00 0.41 N ATOM 761 CA LEU A 52 -4.515 0.209 -6.018 1.00 0.40 C ATOM 762 C LEU A 52 -5.631 1.221 -6.250 1.00 0.37 C ATOM 763 O LEU A 52 -6.684 0.888 -6.819 1.00 0.41 O ATOM 764 CB LEU A 52 -4.334 -0.083 -4.526 1.00 0.39 C ATOM 765 CG LEU A 52 -3.281 -1.148 -4.196 1.00 0.46 C ATOM 766 CD1 LEU A 52 -3.037 -1.223 -2.700 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.720 -2.507 -4.733 1.00 0.56 C ATOM 0 H LEU A 52 -2.688 1.179 -5.866 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.784 -0.722 -6.518 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -4.062 0.844 -4.020 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.292 -0.401 -4.115 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.345 -0.865 -4.678 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -2.286 -1.985 -2.492 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.683 -0.257 -2.340 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.966 -1.481 -2.192 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.964 -3.255 -4.492 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.668 -2.790 -4.276 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.841 -2.449 -5.815 1.00 0.56 H new ATOM 779 N GLU A 53 -5.368 2.458 -5.859 1.00 0.37 N ATOM 780 CA GLU A 53 -6.303 3.579 -5.984 1.00 0.38 C ATOM 781 C GLU A 53 -6.869 3.699 -7.390 1.00 0.40 C ATOM 782 O GLU A 53 -8.082 3.728 -7.570 1.00 0.44 O ATOM 783 CB GLU A 53 -5.616 4.896 -5.637 1.00 0.46 C ATOM 784 CG GLU A 53 -4.873 4.899 -4.341 1.00 0.64 C ATOM 785 CD GLU A 53 -5.754 4.559 -3.230 1.00 1.43 C ATOM 786 OE1 GLU A 53 -6.512 5.427 -2.804 1.00 1.52 O ATOM 787 OE2 GLU A 53 -5.729 3.441 -2.806 1.00 2.19 O ATOM 0 H GLU A 53 -4.479 2.723 -5.435 1.00 0.37 H new ATOM 0 HA GLU A 53 -7.117 3.378 -5.288 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.920 5.147 -6.438 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.368 5.684 -5.609 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -4.050 4.186 -4.388 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.433 5.882 -4.173 1.00 0.64 H new ATOM 794 N SER A 54 -5.997 3.724 -8.380 1.00 0.44 N ATOM 795 CA SER A 54 -6.396 3.910 -9.764 1.00 0.51 C ATOM 796 C SER A 54 -7.226 2.735 -10.277 1.00 0.51 C ATOM 797 O SER A 54 -8.019 2.877 -11.216 1.00 0.58 O ATOM 798 CB SER A 54 -5.160 4.115 -10.643 1.00 0.61 C ATOM 799 OG SER A 54 -4.267 3.012 -10.529 1.00 1.18 O ATOM 0 H SER A 54 -4.991 3.616 -8.248 1.00 0.44 H new ATOM 0 HA SER A 54 -7.024 4.800 -9.814 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.464 4.236 -11.683 1.00 0.61 H new ATOM 0 HB3 SER A 54 -4.650 5.033 -10.351 1.00 0.61 H new ATOM 0 HG SER A 54 -3.718 3.117 -9.724 1.00 1.18 H new ATOM 805 N ARG A 55 -7.048 1.582 -9.667 1.00 0.49 N ATOM 806 CA ARG A 55 -7.745 0.396 -10.085 1.00 0.53 C ATOM 807 C ARG A 55 -9.144 0.366 -9.472 1.00 0.54 C ATOM 808 O ARG A 55 -10.123 0.043 -10.146 1.00 0.67 O ATOM 809 CB ARG A 55 -6.973 -0.865 -9.669 1.00 0.60 C ATOM 810 CG ARG A 55 -7.567 -2.153 -10.224 1.00 0.76 C ATOM 811 CD ARG A 55 -6.984 -3.387 -9.552 1.00 0.93 C ATOM 812 NE ARG A 55 -5.529 -3.523 -9.702 1.00 1.46 N ATOM 813 CZ ARG A 55 -4.752 -4.269 -8.885 1.00 2.05 C ATOM 814 NH1 ARG A 55 -5.260 -4.806 -7.763 1.00 2.15 N ATOM 815 NH2 ARG A 55 -3.481 -4.481 -9.184 1.00 2.93 N ATOM 0 H ARG A 55 -6.420 1.446 -8.875 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.826 0.414 -11.172 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.940 -0.776 -10.006 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.950 -0.925 -8.581 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.648 -2.142 -10.086 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.383 -2.204 -11.297 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -7.227 -3.358 -8.490 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -7.465 -4.274 -9.965 1.00 0.93 H new ATOM 0 HE ARG A 55 -5.078 -3.024 -10.469 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -6.239 -4.652 -7.522 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -4.667 -5.368 -7.152 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -3.083 -4.081 -10.034 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -2.899 -5.044 -8.565 1.00 2.93 H new ATOM 829 N TYR A 56 -9.238 0.734 -8.207 1.00 0.51 N ATOM 830 CA TYR A 56 -10.496 0.624 -7.478 1.00 0.59 C ATOM 831 C TYR A 56 -11.270 1.937 -7.414 1.00 0.64 C ATOM 832 O TYR A 56 -12.370 1.982 -6.879 1.00 0.81 O ATOM 833 CB TYR A 56 -10.262 0.027 -6.087 1.00 0.66 C ATOM 834 CG TYR A 56 -9.638 -1.351 -6.152 1.00 0.71 C ATOM 835 CD1 TYR A 56 -10.415 -2.468 -6.407 1.00 0.89 C ATOM 836 CD2 TYR A 56 -8.284 -1.537 -5.910 1.00 0.71 C ATOM 837 CE1 TYR A 56 -9.874 -3.727 -6.419 1.00 0.99 C ATOM 838 CE2 TYR A 56 -7.726 -2.801 -5.931 1.00 0.82 C ATOM 839 CZ TYR A 56 -8.464 -3.854 -6.363 1.00 0.95 C ATOM 840 OH TYR A 56 -7.990 -5.162 -6.184 1.00 1.09 O ATOM 0 H TYR A 56 -8.463 1.111 -7.661 1.00 0.51 H new ATOM 0 HA TYR A 56 -11.132 -0.059 -8.041 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.614 0.690 -5.513 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -11.211 -0.031 -5.554 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -11.470 -2.345 -6.601 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -7.658 -0.682 -5.702 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -10.507 -4.601 -6.470 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -6.707 -2.950 -5.605 1.00 0.82 H new ATOM 0 HH TYR A 56 -8.006 -5.636 -7.042 1.00 1.09 H new ATOM 850 N GLY A 57 -10.692 2.987 -7.960 1.00 0.59 N ATOM 851 CA GLY A 57 -11.377 4.265 -8.044 1.00 0.67 C ATOM 852 C GLY A 57 -11.339 5.039 -6.745 1.00 0.66 C ATOM 853 O GLY A 57 -12.263 5.805 -6.431 1.00 0.88 O ATOM 0 H GLY A 57 -9.751 2.983 -8.353 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -10.921 4.865 -8.832 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.415 4.097 -8.331 1.00 0.67 H new ATOM 857 N VAL A 58 -10.288 4.857 -5.995 1.00 0.49 N ATOM 858 CA VAL A 58 -10.122 5.532 -4.724 1.00 0.47 C ATOM 859 C VAL A 58 -8.937 6.481 -4.798 1.00 0.44 C ATOM 860 O VAL A 58 -8.289 6.543 -5.854 1.00 0.46 O ATOM 861 CB VAL A 58 -10.078 4.569 -3.499 1.00 0.51 C ATOM 862 CG1 VAL A 58 -11.347 3.789 -3.444 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.946 3.591 -3.587 1.00 0.64 C ATOM 0 H VAL A 58 -9.517 4.237 -6.242 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.018 6.126 -4.543 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.941 5.184 -2.609 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -11.322 3.113 -2.589 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -12.190 4.472 -3.342 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -11.458 3.210 -4.361 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -8.957 2.942 -2.711 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -9.056 2.987 -4.488 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -8.000 4.132 -3.626 1.00 0.64 H new ATOM 873 N SER A 59 -8.654 7.238 -3.756 1.00 0.46 N ATOM 874 CA SER A 59 -7.600 8.227 -3.863 1.00 0.54 C ATOM 875 C SER A 59 -6.916 8.622 -2.526 1.00 0.51 C ATOM 876 O SER A 59 -7.398 9.498 -1.796 1.00 0.66 O ATOM 877 CB SER A 59 -8.143 9.446 -4.628 1.00 0.73 C ATOM 878 OG SER A 59 -9.473 9.793 -4.185 1.00 1.33 O ATOM 0 H SER A 59 -9.123 7.191 -2.851 1.00 0.46 H new ATOM 0 HA SER A 59 -6.786 7.763 -4.420 1.00 0.54 H new ATOM 0 HB2 SER A 59 -7.476 10.296 -4.483 1.00 0.73 H new ATOM 0 HB3 SER A 59 -8.158 9.231 -5.696 1.00 0.73 H new ATOM 0 HG SER A 59 -9.792 10.572 -4.687 1.00 1.33 H new ATOM 884 N ILE A 60 -5.853 7.922 -2.178 1.00 0.47 N ATOM 885 CA ILE A 60 -5.015 8.304 -1.051 1.00 0.44 C ATOM 886 C ILE A 60 -4.190 9.530 -1.458 1.00 0.35 C ATOM 887 O ILE A 60 -3.454 9.487 -2.451 1.00 0.37 O ATOM 888 CB ILE A 60 -4.034 7.163 -0.597 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.777 5.852 -0.310 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.222 7.582 0.624 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.949 5.977 0.634 1.00 0.61 C ATOM 0 H ILE A 60 -5.545 7.079 -2.662 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.673 8.516 -0.208 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.350 6.989 -1.427 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.132 5.439 -1.254 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.070 5.134 0.106 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.554 6.771 0.912 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.635 8.468 0.384 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.897 7.807 1.450 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.409 4.999 0.774 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.603 6.357 1.595 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.682 6.666 0.215 1.00 0.61 H new ATOM 903 N PRO A 61 -4.339 10.649 -0.743 1.00 0.38 N ATOM 904 CA PRO A 61 -3.603 11.885 -1.031 1.00 0.40 C ATOM 905 C PRO A 61 -2.097 11.737 -0.788 1.00 0.34 C ATOM 906 O PRO A 61 -1.673 10.954 0.069 1.00 0.30 O ATOM 907 CB PRO A 61 -4.202 12.890 -0.044 1.00 0.52 C ATOM 908 CG PRO A 61 -5.498 12.291 0.369 1.00 0.57 C ATOM 909 CD PRO A 61 -5.260 10.823 0.386 1.00 0.50 C ATOM 0 HA PRO A 61 -3.697 12.180 -2.076 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.546 13.042 0.813 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.347 13.864 -0.511 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.804 12.652 1.351 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.293 12.553 -0.329 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -4.819 10.492 1.326 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.183 10.259 0.250 1.00 0.50 H new ATOM 917 N ASP A 62 -1.321 12.510 -1.532 1.00 0.43 N ATOM 918 CA ASP A 62 0.167 12.528 -1.497 1.00 0.48 C ATOM 919 C ASP A 62 0.736 12.602 -0.084 1.00 0.43 C ATOM 920 O ASP A 62 1.589 11.791 0.300 1.00 0.47 O ATOM 921 CB ASP A 62 0.664 13.729 -2.303 1.00 0.71 C ATOM 922 CG ASP A 62 2.160 13.971 -2.215 1.00 1.29 C ATOM 923 OD1 ASP A 62 2.904 13.457 -3.067 1.00 1.64 O ATOM 924 OD2 ASP A 62 2.595 14.761 -1.342 1.00 2.10 O ATOM 0 H ASP A 62 -1.705 13.172 -2.206 1.00 0.43 H new ATOM 0 HA ASP A 62 0.512 11.588 -1.927 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.393 13.586 -3.349 1.00 0.71 H new ATOM 0 HB3 ASP A 62 0.143 14.622 -1.958 1.00 0.71 H new ATOM 929 N ASP A 63 0.221 13.548 0.695 1.00 0.46 N ATOM 930 CA ASP A 63 0.693 13.798 2.068 1.00 0.55 C ATOM 931 C ASP A 63 0.506 12.573 2.939 1.00 0.46 C ATOM 932 O ASP A 63 1.280 12.318 3.862 1.00 0.52 O ATOM 933 CB ASP A 63 -0.084 14.960 2.691 1.00 0.78 C ATOM 934 CG ASP A 63 0.433 15.359 4.058 1.00 1.38 C ATOM 935 OD1 ASP A 63 0.063 14.704 5.048 1.00 2.18 O ATOM 936 OD2 ASP A 63 1.226 16.320 4.174 1.00 1.57 O ATOM 0 H ASP A 63 -0.535 14.166 0.400 1.00 0.46 H new ATOM 0 HA ASP A 63 1.754 14.042 2.012 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -0.033 15.821 2.025 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -1.135 14.683 2.774 1.00 0.78 H new ATOM 941 N VAL A 64 -0.510 11.828 2.634 1.00 0.42 N ATOM 942 CA VAL A 64 -0.868 10.670 3.394 1.00 0.43 C ATOM 943 C VAL A 64 -0.104 9.448 2.877 1.00 0.38 C ATOM 944 O VAL A 64 0.528 8.746 3.649 1.00 0.47 O ATOM 945 CB VAL A 64 -2.392 10.418 3.300 1.00 0.51 C ATOM 946 CG1 VAL A 64 -2.807 9.302 4.232 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.168 11.686 3.612 1.00 0.58 C ATOM 0 H VAL A 64 -1.123 12.009 1.839 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.604 10.840 4.438 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.623 10.117 2.278 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -3.882 9.141 4.151 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.281 8.387 3.960 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.557 9.573 5.258 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.237 11.485 3.540 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -2.929 12.020 4.622 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -2.896 12.464 2.899 1.00 0.58 H new ATOM 957 N ALA A 65 -0.169 9.220 1.565 1.00 0.31 N ATOM 958 CA ALA A 65 0.437 8.048 0.911 1.00 0.35 C ATOM 959 C ALA A 65 1.905 7.886 1.231 1.00 0.43 C ATOM 960 O ALA A 65 2.339 6.813 1.580 1.00 0.53 O ATOM 961 CB ALA A 65 0.264 8.116 -0.584 1.00 0.40 C ATOM 0 H ALA A 65 -0.647 9.846 0.916 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.089 7.180 1.309 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.720 7.239 -1.043 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.798 8.141 -0.827 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.745 9.017 -0.965 1.00 0.40 H new ATOM 967 N GLY A 66 2.657 8.950 1.144 1.00 0.48 N ATOM 968 CA GLY A 66 4.067 8.850 1.428 1.00 0.61 C ATOM 969 C GLY A 66 4.372 8.894 2.909 1.00 0.63 C ATOM 970 O GLY A 66 5.539 8.901 3.307 1.00 0.88 O ATOM 0 H GLY A 66 2.328 9.880 0.884 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.452 7.920 1.010 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.592 9.665 0.929 1.00 0.61 H new ATOM 974 N ARG A 67 3.334 8.921 3.727 1.00 0.56 N ATOM 975 CA ARG A 67 3.478 9.006 5.166 1.00 0.63 C ATOM 976 C ARG A 67 2.790 7.804 5.864 1.00 0.51 C ATOM 977 O ARG A 67 2.660 7.744 7.097 1.00 0.69 O ATOM 978 CB ARG A 67 2.947 10.370 5.648 1.00 0.84 C ATOM 979 CG ARG A 67 3.096 10.649 7.132 1.00 1.49 C ATOM 980 CD ARG A 67 2.727 12.082 7.483 1.00 2.24 C ATOM 981 NE ARG A 67 1.405 12.486 6.981 1.00 2.85 N ATOM 982 CZ ARG A 67 0.301 12.605 7.727 1.00 3.81 C ATOM 983 NH1 ARG A 67 0.248 12.091 8.956 1.00 4.32 N ATOM 984 NH2 ARG A 67 -0.755 13.226 7.231 1.00 4.63 N ATOM 0 H ARG A 67 2.366 8.884 3.409 1.00 0.56 H new ATOM 0 HA ARG A 67 4.531 8.945 5.440 1.00 0.63 H new ATOM 0 HB2 ARG A 67 3.463 11.155 5.096 1.00 0.84 H new ATOM 0 HB3 ARG A 67 1.891 10.440 5.389 1.00 0.84 H new ATOM 0 HG2 ARG A 67 2.463 9.963 7.695 1.00 1.49 H new ATOM 0 HG3 ARG A 67 4.125 10.455 7.436 1.00 1.49 H new ATOM 0 HD2 ARG A 67 2.747 12.199 8.566 1.00 2.24 H new ATOM 0 HD3 ARG A 67 3.483 12.754 7.076 1.00 2.24 H new ATOM 0 HE ARG A 67 1.323 12.692 5.985 1.00 2.85 H new ATOM 0 HH11 ARG A 67 1.056 11.600 9.339 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -0.600 12.189 9.514 1.00 4.32 H new ATOM 0 HH21 ARG A 67 -0.724 13.610 6.286 1.00 4.63 H new ATOM 0 HH22 ARG A 67 -1.601 13.321 7.793 1.00 4.63 H new ATOM 998 N VAL A 68 2.352 6.841 5.085 1.00 0.39 N ATOM 999 CA VAL A 68 1.828 5.625 5.668 1.00 0.37 C ATOM 1000 C VAL A 68 2.994 4.688 5.944 1.00 0.38 C ATOM 1001 O VAL A 68 3.384 3.907 5.114 1.00 0.58 O ATOM 1002 CB VAL A 68 0.700 4.942 4.814 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.529 5.807 4.830 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.111 4.671 3.369 1.00 0.42 C ATOM 0 H VAL A 68 2.347 6.872 4.065 1.00 0.39 H new ATOM 0 HA VAL A 68 1.327 5.881 6.601 1.00 0.37 H new ATOM 0 HB VAL A 68 0.503 3.972 5.271 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.314 5.336 4.238 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.874 5.931 5.857 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.292 6.783 4.407 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.284 4.199 2.838 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.366 5.612 2.881 1.00 0.42 H new ATOM 0 HG23 VAL A 68 1.977 4.009 3.355 1.00 0.42 H new ATOM 1014 N ASP A 69 3.623 4.889 7.087 1.00 0.43 N ATOM 1015 CA ASP A 69 4.833 4.151 7.485 1.00 0.52 C ATOM 1016 C ASP A 69 4.652 2.651 7.542 1.00 0.35 C ATOM 1017 O ASP A 69 5.622 1.918 7.457 1.00 0.33 O ATOM 1018 CB ASP A 69 5.411 4.665 8.805 1.00 0.81 C ATOM 1019 CG ASP A 69 6.080 6.009 8.677 1.00 1.27 C ATOM 1020 OD1 ASP A 69 5.373 7.050 8.716 1.00 2.03 O ATOM 1021 OD2 ASP A 69 7.310 6.070 8.508 1.00 1.49 O ATOM 0 H ASP A 69 3.315 5.572 7.779 1.00 0.43 H new ATOM 0 HA ASP A 69 5.548 4.347 6.686 1.00 0.52 H new ATOM 0 HB2 ASP A 69 4.611 4.733 9.542 1.00 0.81 H new ATOM 0 HB3 ASP A 69 6.133 3.942 9.184 1.00 0.81 H new ATOM 1026 N THR A 70 3.443 2.194 7.693 1.00 0.32 N ATOM 1027 CA THR A 70 3.182 0.783 7.723 1.00 0.27 C ATOM 1028 C THR A 70 2.060 0.432 6.727 1.00 0.25 C ATOM 1029 O THR A 70 1.129 1.230 6.528 1.00 0.28 O ATOM 1030 CB THR A 70 2.812 0.318 9.159 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.739 1.106 9.656 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.987 0.467 10.107 1.00 0.41 C ATOM 0 H THR A 70 2.616 2.782 7.798 1.00 0.32 H new ATOM 0 HA THR A 70 4.089 0.256 7.426 1.00 0.27 H new ATOM 0 HB THR A 70 2.528 -0.733 9.103 1.00 0.35 H new ATOM 0 HG1 THR A 70 0.928 0.558 9.709 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.696 0.133 11.103 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.821 -0.138 9.751 1.00 0.41 H new ATOM 0 HG23 THR A 70 4.290 1.513 10.149 1.00 0.41 H new ATOM 1040 N PRO A 71 2.148 -0.739 6.057 1.00 0.26 N ATOM 1041 CA PRO A 71 1.127 -1.204 5.099 1.00 0.27 C ATOM 1042 C PRO A 71 -0.269 -1.314 5.718 1.00 0.25 C ATOM 1043 O PRO A 71 -1.281 -1.205 5.013 1.00 0.27 O ATOM 1044 CB PRO A 71 1.630 -2.585 4.680 1.00 0.33 C ATOM 1045 CG PRO A 71 3.093 -2.520 4.902 1.00 0.37 C ATOM 1046 CD PRO A 71 3.276 -1.683 6.131 1.00 0.31 C ATOM 0 HA PRO A 71 1.011 -0.504 4.272 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.171 -3.374 5.276 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.394 -2.795 3.637 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.513 -3.516 5.040 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.600 -2.076 4.046 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.240 -2.285 7.039 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.236 -1.167 6.129 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.324 -1.518 7.038 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.592 -1.571 7.754 1.00 0.28 C ATOM 1056 C ARG A 72 -2.312 -0.242 7.614 1.00 0.27 C ATOM 1057 O ARG A 72 -3.501 -0.215 7.396 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.390 -1.920 9.240 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.690 -2.055 10.038 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.420 -2.437 11.488 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.756 -3.743 11.604 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.767 -4.036 12.474 1.00 2.07 C ATOM 1063 NH1 ARG A 72 -0.431 -3.167 13.430 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -0.179 -5.226 12.436 1.00 2.59 N ATOM 0 H ARG A 72 0.498 -1.649 7.628 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.200 -2.361 7.314 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.836 -2.856 9.309 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.772 -1.149 9.701 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -3.237 -1.113 10.005 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -3.326 -2.809 9.575 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.798 -1.673 11.953 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -3.361 -2.460 12.037 1.00 1.03 H new ATOM 0 HE ARG A 72 -2.067 -4.486 10.978 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -0.923 -2.276 13.505 1.00 2.71 H new ATOM 0 HH12 ARG A 72 0.317 -3.394 14.085 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -0.475 -5.919 11.749 1.00 2.59 H new ATOM 0 HH22 ARG A 72 0.569 -5.447 13.094 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.550 0.850 7.667 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.096 2.198 7.530 1.00 0.28 C ATOM 1080 C GLU A 73 -2.675 2.381 6.139 1.00 0.25 C ATOM 1081 O GLU A 73 -3.763 2.925 5.979 1.00 0.26 O ATOM 1082 CB GLU A 73 -1.006 3.246 7.743 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.335 3.202 9.083 1.00 0.46 C ATOM 1084 CD GLU A 73 -1.259 3.454 10.230 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -1.621 4.620 10.458 1.00 1.36 O ATOM 1086 OE2 GLU A 73 -1.608 2.504 10.951 1.00 1.97 O ATOM 0 H GLU A 73 -0.540 0.825 7.806 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.874 2.326 8.283 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.248 3.121 6.970 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.443 4.235 7.605 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.132 2.226 9.213 1.00 0.46 H new ATOM 0 HG3 GLU A 73 0.464 3.943 9.103 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.937 1.896 5.145 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.317 2.000 3.735 1.00 0.25 C ATOM 1095 C LEU A 74 -3.647 1.260 3.525 1.00 0.25 C ATOM 1096 O LEU A 74 -4.610 1.819 2.995 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.192 1.375 2.865 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.022 1.876 1.408 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.185 1.210 0.768 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.261 1.628 0.555 1.00 0.88 C ATOM 0 H LEU A 74 -1.050 1.415 5.294 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.446 3.043 3.444 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.246 1.533 3.383 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.360 0.299 2.828 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.872 2.955 1.455 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.298 1.567 -0.256 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.081 1.455 1.338 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.043 0.129 0.761 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.087 1.998 -0.455 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.470 0.559 0.519 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.113 2.150 0.991 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.705 0.025 4.002 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.902 -0.788 3.873 1.00 0.29 C ATOM 1114 C LEU A 75 -6.054 -0.194 4.685 1.00 0.29 C ATOM 1115 O LEU A 75 -7.199 -0.215 4.248 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.624 -2.239 4.293 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.815 -3.202 4.205 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.369 -3.249 2.786 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.408 -4.594 4.667 1.00 0.45 C ATOM 0 H LEU A 75 -2.933 -0.436 4.483 1.00 0.26 H new ATOM 0 HA LEU A 75 -5.198 -0.792 2.824 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.819 -2.629 3.670 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -4.259 -2.236 5.320 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.601 -2.835 4.864 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -7.213 -3.938 2.747 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.700 -2.253 2.492 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.591 -3.589 2.103 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -6.264 -5.265 4.598 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.603 -4.967 4.033 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -5.065 -4.548 5.701 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.723 0.372 5.832 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.690 1.003 6.743 1.00 0.32 C ATOM 1133 C ASP A 76 -7.376 2.160 6.048 1.00 0.29 C ATOM 1134 O ASP A 76 -8.596 2.331 6.132 1.00 0.33 O ATOM 1135 CB ASP A 76 -5.962 1.491 8.001 1.00 0.37 C ATOM 1136 CG ASP A 76 -6.831 2.236 8.973 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.540 1.587 9.768 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -6.872 3.481 8.923 1.00 0.54 O ATOM 0 H ASP A 76 -4.762 0.412 6.171 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.448 0.274 7.031 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.525 0.631 8.509 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.137 2.137 7.701 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.585 2.923 5.327 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.072 4.033 4.536 1.00 0.24 C ATOM 1145 C LEU A 77 -8.013 3.532 3.444 1.00 0.24 C ATOM 1146 O LEU A 77 -9.149 4.005 3.313 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.906 4.747 3.884 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.901 5.456 4.785 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.801 6.014 3.931 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.573 6.568 5.580 1.00 0.44 C ATOM 0 H LEU A 77 -5.575 2.790 5.272 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.609 4.717 5.193 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.360 4.017 3.286 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.312 5.485 3.192 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.490 4.743 5.500 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.074 6.525 4.562 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.309 5.202 3.395 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.220 6.721 3.215 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.835 7.058 6.215 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.003 7.297 4.894 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.362 6.145 6.201 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.551 2.534 2.701 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.316 1.957 1.606 1.00 0.25 C ATOM 1164 C ILE A 78 -9.599 1.306 2.109 1.00 0.29 C ATOM 1165 O ILE A 78 -10.631 1.330 1.439 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.457 0.986 0.733 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.477 1.800 -0.122 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.313 0.070 -0.132 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.715 0.997 -1.162 1.00 0.32 C ATOM 0 H ILE A 78 -6.637 2.103 2.841 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.609 2.775 0.948 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.897 0.334 1.404 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -7.030 2.591 -0.629 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.759 2.286 0.538 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.668 -0.584 -0.718 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.959 -0.534 0.506 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.926 0.672 -0.803 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -5.048 1.658 -1.716 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.129 0.223 -0.666 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.420 0.533 -1.851 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.550 0.795 3.320 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.723 0.228 3.972 1.00 0.41 C ATOM 1183 C ASN A 79 -11.818 1.263 4.151 1.00 0.41 C ATOM 1184 O ASN A 79 -12.992 0.928 4.156 1.00 0.53 O ATOM 1185 CB ASN A 79 -10.377 -0.436 5.310 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.963 -1.904 5.187 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -10.198 -2.694 6.091 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.343 -2.281 4.093 1.00 0.71 N ATOM 0 H ASN A 79 -8.701 0.758 3.884 1.00 0.33 H new ATOM 0 HA ASN A 79 -11.100 -0.551 3.309 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.567 0.121 5.782 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -11.240 -0.367 5.972 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -9.046 -3.251 3.983 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -9.158 -1.604 3.353 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.433 2.517 4.263 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.403 3.573 4.387 1.00 0.45 C ATOM 1197 C GLY A 80 -12.846 4.085 3.037 1.00 0.43 C ATOM 1198 O GLY A 80 -14.023 4.388 2.834 1.00 0.55 O ATOM 0 H GLY A 80 -10.460 2.824 4.270 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.269 3.209 4.940 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.977 4.393 4.965 1.00 0.45 H new ATOM 1202 N ALA A 81 -11.916 4.122 2.095 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.181 4.655 0.769 1.00 0.36 C ATOM 1204 C ALA A 81 -13.036 3.692 -0.048 1.00 0.34 C ATOM 1205 O ALA A 81 -13.900 4.106 -0.811 1.00 0.42 O ATOM 1206 CB ALA A 81 -10.874 4.978 0.052 1.00 0.38 C ATOM 0 H ALA A 81 -10.962 3.785 2.227 1.00 0.34 H new ATOM 0 HA ALA A 81 -12.745 5.581 0.879 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.091 5.376 -0.939 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.317 5.719 0.626 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.278 4.071 -0.044 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.802 2.411 0.122 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.583 1.406 -0.571 1.00 0.31 C ATOM 1214 C LEU A 82 -14.924 1.148 0.098 1.00 0.40 C ATOM 1215 O LEU A 82 -15.874 0.767 -0.567 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.802 0.106 -0.750 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.709 0.108 -1.824 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.977 -1.224 -1.847 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.326 0.381 -3.183 1.00 0.41 C ATOM 0 H LEU A 82 -12.077 2.038 0.734 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.791 1.811 -1.561 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.342 -0.150 0.204 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.511 -0.688 -0.986 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.991 0.893 -1.588 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.205 -1.202 -2.616 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.516 -1.403 -0.876 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.684 -2.024 -2.066 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.545 0.382 -3.944 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -13.056 -0.395 -3.413 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.820 1.352 -3.170 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.006 1.380 1.409 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.260 1.191 2.164 1.00 0.56 C ATOM 1233 C ALA A 83 -17.428 1.998 1.574 1.00 0.67 C ATOM 1234 O ALA A 83 -18.583 1.560 1.606 1.00 0.80 O ATOM 1235 CB ALA A 83 -16.064 1.559 3.623 1.00 0.67 C ATOM 0 H ALA A 83 -14.221 1.700 1.977 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.518 0.135 2.086 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.999 1.413 4.164 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.291 0.925 4.057 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.761 2.603 3.697 1.00 0.67 H new ATOM 1241 N GLU A 84 -17.132 3.160 1.028 1.00 0.78 N ATOM 1242 CA GLU A 84 -18.162 4.014 0.434 1.00 1.04 C ATOM 1243 C GLU A 84 -18.489 3.593 -1.005 1.00 1.08 C ATOM 1244 O GLU A 84 -19.604 3.784 -1.476 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.740 5.481 0.495 1.00 1.29 C ATOM 1246 CG GLU A 84 -16.380 5.740 -0.109 1.00 1.69 C ATOM 1247 CD GLU A 84 -15.965 7.170 -0.042 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -15.564 7.632 1.038 1.00 2.44 O ATOM 1249 OE2 GLU A 84 -16.009 7.861 -1.076 1.00 3.00 O ATOM 0 H GLU A 84 -16.188 3.542 0.979 1.00 0.78 H new ATOM 0 HA GLU A 84 -19.074 3.892 1.019 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -18.482 6.087 -0.026 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -17.735 5.807 1.535 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -15.639 5.130 0.408 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -16.386 5.420 -1.151 1.00 1.69 H new ATOM 1256 N ALA A 85 -17.536 2.951 -1.660 1.00 1.08 N ATOM 1257 CA ALA A 85 -17.684 2.539 -3.055 1.00 1.26 C ATOM 1258 C ALA A 85 -18.366 1.177 -3.154 1.00 1.86 C ATOM 1259 O ALA A 85 -18.572 0.642 -4.244 1.00 2.41 O ATOM 1260 CB ALA A 85 -16.323 2.504 -3.739 1.00 1.50 C ATOM 0 H ALA A 85 -16.639 2.699 -1.245 1.00 1.08 H new ATOM 0 HA ALA A 85 -18.315 3.269 -3.562 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -16.445 2.196 -4.777 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -15.873 3.496 -3.706 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -15.675 1.795 -3.224 1.00 1.50 H new ATOM 1266 N ALA A 86 -18.689 0.626 -2.010 1.00 2.51 N ATOM 1267 CA ALA A 86 -19.373 -0.631 -1.923 1.00 3.40 C ATOM 1268 C ALA A 86 -20.865 -0.393 -2.065 1.00 3.97 C ATOM 1269 O ALA A 86 -21.427 -0.654 -3.149 1.00 4.31 O ATOM 1270 CB ALA A 86 -19.055 -1.315 -0.597 1.00 4.16 C ATOM 1271 OXT ALA A 86 -21.468 0.138 -1.129 1.00 4.46 O ATOM 0 H ALA A 86 -18.480 1.047 -1.105 1.00 2.51 H new ATOM 0 HA ALA A 86 -19.039 -1.288 -2.726 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -19.581 -2.268 -0.544 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -17.981 -1.488 -0.525 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -19.375 -0.678 0.227 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 9.109 10.293 0.696 1.00 1.21 P HETATM 1279 O26 SXM A 87 10.195 11.107 0.103 1.00 1.74 O HETATM 1280 O23 SXM A 87 9.263 9.785 2.077 1.00 1.80 O HETATM 1281 O27 SXM A 87 7.745 11.061 0.561 1.00 1.38 O HETATM 1282 C28 SXM A 87 7.674 12.448 1.038 1.00 1.45 C HETATM 1283 C29 SXM A 87 6.219 12.942 1.077 1.00 1.80 C HETATM 1284 C30 SXM A 87 5.566 12.274 2.251 1.00 2.11 C HETATM 1285 C31 SXM A 87 6.167 14.460 1.270 1.00 2.36 C HETATM 1286 C32 SXM A 87 5.424 12.534 -0.220 1.00 2.39 C HETATM 1287 O33 SXM A 87 5.253 11.117 -0.262 1.00 2.90 O HETATM 1288 C34 SXM A 87 6.083 12.924 -1.530 1.00 3.07 C HETATM 1289 O35 SXM A 87 6.726 13.970 -1.711 1.00 3.59 O HETATM 1290 N36 SXM A 87 5.853 12.037 -2.455 1.00 3.60 N HETATM 1291 C37 SXM A 87 6.293 12.073 -3.841 1.00 4.62 C HETATM 1292 C38 SXM A 87 5.138 11.681 -4.751 1.00 5.30 C HETATM 1293 C39 SXM A 87 5.438 11.699 -6.234 1.00 5.85 C HETATM 1294 O40 SXM A 87 6.571 11.903 -6.684 1.00 6.03 O HETATM 1295 N41 SXM A 87 4.373 11.473 -6.978 1.00 6.44 N HETATM 1296 C42 SXM A 87 4.342 11.425 -8.422 1.00 7.23 C HETATM 1297 C43 SXM A 87 2.928 11.192 -8.907 1.00 7.98 C HETATM 1298 S1 SXM A 87 2.875 11.210 -10.621 1.00 8.65 S HETATM 1299 C1 SXM A 87 1.158 10.967 -10.830 1.00 9.38 C HETATM 1300 O1 SXM A 87 0.345 10.733 -9.882 1.00 9.42 O HETATM 1301 C2 SXM A 87 0.678 11.037 -12.281 1.00 10.27 C HETATM 1302 C3 SXM A 87 0.980 12.333 -13.058 1.00 10.74 C HETATM 1303 O3A SXM A 87 1.578 13.289 -12.500 1.00 10.77 O HETATM 1304 O3B SXM A 87 0.623 12.408 -14.257 1.00 11.31 O HETATM 0 HO3B SXM A 87 0.661 13.342 -14.552 1.00 11.31 H new HETATM 0 HO33 SXM A 87 6.036 10.681 0.135 1.00 2.90 H new HETATM 0 HN41 SXM A 87 3.491 11.318 -6.490 1.00 6.44 H new HETATM 0 HN36 SXM A 87 5.302 11.225 -2.176 1.00 3.60 H new HETATM 0 H43A SXM A 87 2.562 10.235 -8.535 1.00 7.98 H new HETATM 0 H42A SXM A 87 4.726 12.359 -8.832 1.00 7.23 H new HETATM 0 H38A SXM A 87 4.808 10.679 -4.478 1.00 5.30 H new HETATM 0 H37A SXM A 87 6.647 13.072 -4.095 1.00 4.62 H new HETATM 0 H31B SXM A 87 6.653 14.724 2.209 1.00 2.36 H new HETATM 0 H31A SXM A 87 6.683 14.950 0.444 1.00 2.36 H new HETATM 0 H30B SXM A 87 5.604 11.192 2.122 1.00 2.11 H new HETATM 0 H30A SXM A 87 6.092 12.549 3.165 1.00 2.11 H new HETATM 0 H28A SXM A 87 8.112 12.517 2.034 1.00 1.45 H new HETATM 0 H43 SXM A 87 2.268 11.962 -8.508 1.00 7.98 H new HETATM 0 H42 SXM A 87 4.993 10.628 -8.781 1.00 7.23 H new HETATM 0 H38 SXM A 87 4.303 12.355 -4.559 1.00 5.30 H new HETATM 0 H37 SXM A 87 7.131 11.391 -3.985 1.00 4.62 H new HETATM 0 H32 SXM A 87 4.484 13.080 -0.141 1.00 2.39 H new HETATM 0 H31 SXM A 87 5.128 14.788 1.295 1.00 2.36 H new HETATM 0 H30 SXM A 87 4.527 12.595 2.320 1.00 2.11 H new HETATM 0 H2A SXM A 87 1.124 10.204 -12.825 1.00 10.27 H new HETATM 0 H28 SXM A 87 8.263 13.092 0.385 1.00 1.45 H new HETATM 0 H2 SXM A 87 -0.401 10.882 -12.288 1.00 10.27 H new