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 Set 1.1: A 17 SER OG : rot 86:sc= 1.03 USER MOD Set 1.2: A 40 TYR OH : rot 21:sc= 0.485 USER MOD Set 1.3: A 48 THR OG1 : rot 67:sc= 0.844 USER MOD Single : A 1 MET CE :methyl -143:sc= -0.121 (180deg=-0.526) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0 (180deg=-0.0739) USER MOD Single : A 3 THR OG1 : rot 40:sc= 0.0638 USER MOD Single : A 6 THR OG1 : rot -79:sc= 1.61 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.228 USER MOD Single : A 27 SER OG : rot -125:sc= 1.27 USER MOD Single : A 46 MET CE :methyl 159:sc= -2.39 (180deg=-3.46) USER MOD Single : A 54 SER OG : rot 82:sc= 0.98 USER MOD Single : A 56 TYR OH : rot 25:sc= 1.13 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= -1.36 USER MOD Single : A 79 ASN : amide:sc= -2.23! K(o=-2.2!,f=-0.79) USER MOD Single : A 87 SXM O33 : rot 134:sc= 1.33 USER MOD Single : A 87 SXM O3B : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.355 -0.479 -6.927 1.00 5.03 N ATOM 2 CA MET A 1 -15.536 -1.585 -7.440 1.00 4.76 C ATOM 3 C MET A 1 -15.550 -2.729 -6.428 1.00 3.89 C ATOM 4 O MET A 1 -16.152 -3.778 -6.659 1.00 4.03 O ATOM 5 CB MET A 1 -14.085 -1.142 -7.712 1.00 5.45 C ATOM 6 CG MET A 1 -13.940 -0.015 -8.726 1.00 5.99 C ATOM 7 SD MET A 1 -14.510 -0.463 -10.372 1.00 6.77 S ATOM 8 CE MET A 1 -13.361 -1.781 -10.792 1.00 7.41 C ATOM 0 H1 MET A 1 -16.461 0.246 -7.665 1.00 5.03 H new ATOM 0 H2 MET A 1 -17.293 -0.838 -6.656 1.00 5.03 H new ATOM 0 H3 MET A 1 -15.891 -0.060 -6.095 1.00 5.03 H new ATOM 0 HA MET A 1 -15.961 -1.916 -8.388 1.00 4.76 H new ATOM 0 HB2 MET A 1 -13.634 -0.825 -6.771 1.00 5.45 H new ATOM 0 HB3 MET A 1 -13.517 -2.003 -8.064 1.00 5.45 H new ATOM 0 HG2 MET A 1 -14.501 0.852 -8.378 1.00 5.99 H new ATOM 0 HG3 MET A 1 -12.893 0.284 -8.780 1.00 5.99 H new ATOM 0 HE1 MET A 1 -13.111 -1.722 -11.851 1.00 7.41 H new ATOM 0 HE2 MET A 1 -12.453 -1.675 -10.198 1.00 7.41 H new ATOM 0 HE3 MET A 1 -13.822 -2.746 -10.581 1.00 7.41 H new ATOM 20 N ALA A 2 -14.935 -2.509 -5.275 1.00 3.31 N ATOM 21 CA ALA A 2 -14.841 -3.516 -4.239 1.00 2.65 C ATOM 22 C ALA A 2 -14.750 -2.838 -2.886 1.00 1.95 C ATOM 23 O ALA A 2 -14.312 -1.700 -2.800 1.00 2.26 O ATOM 24 CB ALA A 2 -13.624 -4.397 -4.470 1.00 3.04 C ATOM 0 H ALA A 2 -14.488 -1.624 -5.035 1.00 3.31 H new ATOM 0 HA ALA A 2 -15.730 -4.145 -4.267 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -13.565 -5.150 -3.684 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -13.710 -4.890 -5.439 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -12.723 -3.784 -4.453 1.00 3.04 H new ATOM 30 N THR A 3 -15.174 -3.513 -1.857 1.00 1.57 N ATOM 31 CA THR A 3 -15.140 -2.975 -0.520 1.00 1.53 C ATOM 32 C THR A 3 -14.075 -3.691 0.322 1.00 1.16 C ATOM 33 O THR A 3 -14.167 -4.906 0.565 1.00 1.58 O ATOM 34 CB THR A 3 -16.541 -3.078 0.141 1.00 2.24 C ATOM 35 OG1 THR A 3 -17.084 -4.401 -0.026 1.00 2.68 O ATOM 36 CG2 THR A 3 -17.493 -2.062 -0.462 1.00 3.11 C ATOM 0 H THR A 3 -15.556 -4.457 -1.918 1.00 1.57 H new ATOM 0 HA THR A 3 -14.870 -1.920 -0.575 1.00 1.53 H new ATOM 0 HB THR A 3 -16.425 -2.871 1.205 1.00 2.24 H new ATOM 0 HG1 THR A 3 -16.373 -5.064 0.095 1.00 2.68 H new ATOM 0 HG21 THR A 3 -18.469 -2.150 0.015 1.00 3.11 H new ATOM 0 HG22 THR A 3 -17.101 -1.057 -0.303 1.00 3.11 H new ATOM 0 HG23 THR A 3 -17.593 -2.247 -1.531 1.00 3.11 H new ATOM 44 N LEU A 4 -13.050 -2.924 0.732 1.00 1.02 N ATOM 45 CA LEU A 4 -11.906 -3.388 1.513 1.00 0.75 C ATOM 46 C LEU A 4 -10.952 -4.272 0.711 1.00 0.71 C ATOM 47 O LEU A 4 -11.366 -5.202 0.030 1.00 0.97 O ATOM 48 CB LEU A 4 -12.313 -4.033 2.848 1.00 0.70 C ATOM 49 CG LEU A 4 -12.920 -3.102 3.900 1.00 0.76 C ATOM 50 CD1 LEU A 4 -14.371 -2.822 3.613 1.00 1.20 C ATOM 51 CD2 LEU A 4 -12.735 -3.651 5.298 1.00 1.38 C ATOM 0 H LEU A 4 -13.000 -1.928 0.517 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.346 -2.488 1.766 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -13.031 -4.826 2.639 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -11.432 -4.507 3.280 1.00 0.70 H new ATOM 0 HG LEU A 4 -12.383 -2.155 3.845 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -14.772 -2.158 4.379 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -14.464 -2.347 2.636 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -14.930 -3.758 3.616 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.178 -2.965 6.020 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -13.223 -4.623 5.375 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -11.671 -3.761 5.508 1.00 1.38 H new ATOM 63 N LEU A 5 -9.675 -3.952 0.784 1.00 0.58 N ATOM 64 CA LEU A 5 -8.647 -4.702 0.076 1.00 0.50 C ATOM 65 C LEU A 5 -8.112 -5.825 0.913 1.00 0.43 C ATOM 66 O LEU A 5 -8.201 -5.787 2.160 1.00 0.50 O ATOM 67 CB LEU A 5 -7.483 -3.807 -0.393 1.00 0.47 C ATOM 68 CG LEU A 5 -7.775 -2.896 -1.556 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.513 -2.167 -1.973 1.00 0.72 C ATOM 70 CD2 LEU A 5 -8.331 -3.703 -2.702 1.00 0.97 C ATOM 0 H LEU A 5 -9.318 -3.169 1.332 1.00 0.58 H new ATOM 0 HA LEU A 5 -9.132 -5.116 -0.808 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -7.160 -3.195 0.449 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.644 -4.448 -0.662 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.516 -2.153 -1.260 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.733 -1.510 -2.815 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.143 -1.574 -1.137 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.754 -2.892 -2.267 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -8.542 -3.043 -3.543 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -7.602 -4.455 -3.005 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -9.251 -4.195 -2.388 1.00 0.97 H new ATOM 82 N THR A 6 -7.552 -6.806 0.250 1.00 0.40 N ATOM 83 CA THR A 6 -6.984 -7.929 0.923 1.00 0.44 C ATOM 84 C THR A 6 -5.523 -7.647 1.239 1.00 0.46 C ATOM 85 O THR A 6 -4.982 -6.585 0.875 1.00 0.49 O ATOM 86 CB THR A 6 -7.063 -9.211 0.063 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.274 -9.032 -1.136 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.504 -9.532 -0.310 1.00 0.56 C ATOM 0 H THR A 6 -7.481 -6.841 -0.767 1.00 0.40 H new ATOM 0 HA THR A 6 -7.554 -8.088 1.838 1.00 0.44 H new ATOM 0 HB THR A 6 -6.670 -10.045 0.644 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.782 -8.503 -1.786 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.530 -10.438 -0.915 1.00 0.56 H new ATOM 0 HG22 THR A 6 -9.089 -9.684 0.597 1.00 0.56 H new ATOM 0 HG23 THR A 6 -8.926 -8.704 -0.879 1.00 0.56 H new ATOM 96 N THR A 7 -4.881 -8.593 1.854 1.00 0.49 N ATOM 97 CA THR A 7 -3.495 -8.479 2.167 1.00 0.51 C ATOM 98 C THR A 7 -2.660 -8.859 0.922 1.00 0.46 C ATOM 99 O THR A 7 -1.510 -8.446 0.766 1.00 0.47 O ATOM 100 CB THR A 7 -3.156 -9.382 3.368 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.213 -9.250 4.349 1.00 1.09 O ATOM 102 CG2 THR A 7 -1.845 -8.959 4.005 1.00 0.92 C ATOM 0 H THR A 7 -5.309 -9.469 2.153 1.00 0.49 H new ATOM 0 HA THR A 7 -3.256 -7.452 2.443 1.00 0.51 H new ATOM 0 HB THR A 7 -3.063 -10.413 3.026 1.00 0.64 H new ATOM 0 HG1 THR A 7 -4.015 -9.820 5.121 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.625 -9.610 4.851 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.043 -9.034 3.271 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.924 -7.928 4.351 1.00 0.92 H new ATOM 110 N ASP A 8 -3.295 -9.588 0.002 1.00 0.51 N ATOM 111 CA ASP A 8 -2.637 -10.042 -1.222 1.00 0.54 C ATOM 112 C ASP A 8 -2.552 -8.922 -2.216 1.00 0.50 C ATOM 113 O ASP A 8 -1.527 -8.753 -2.890 1.00 0.52 O ATOM 114 CB ASP A 8 -3.355 -11.243 -1.849 1.00 0.69 C ATOM 115 CG ASP A 8 -3.262 -12.494 -1.012 1.00 1.24 C ATOM 116 OD1 ASP A 8 -4.115 -12.693 -0.127 1.00 2.13 O ATOM 117 OD2 ASP A 8 -2.353 -13.317 -1.247 1.00 1.37 O ATOM 0 H ASP A 8 -4.270 -9.877 0.084 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.631 -10.362 -0.948 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -4.405 -10.992 -2.000 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -2.929 -11.439 -2.833 1.00 0.69 H new ATOM 122 N ASP A 9 -3.629 -8.130 -2.298 1.00 0.50 N ATOM 123 CA ASP A 9 -3.657 -6.951 -3.182 1.00 0.55 C ATOM 124 C ASP A 9 -2.561 -6.000 -2.798 1.00 0.47 C ATOM 125 O ASP A 9 -1.839 -5.482 -3.653 1.00 0.49 O ATOM 126 CB ASP A 9 -5.009 -6.208 -3.146 1.00 0.69 C ATOM 127 CG ASP A 9 -6.130 -6.948 -3.832 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.176 -6.957 -5.082 1.00 1.24 O ATOM 129 OD2 ASP A 9 -7.007 -7.515 -3.135 1.00 1.94 O ATOM 0 H ASP A 9 -4.488 -8.280 -1.768 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.510 -7.316 -4.199 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.287 -6.029 -2.107 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -4.889 -5.232 -3.617 1.00 0.69 H new ATOM 134 N LEU A 10 -2.423 -5.812 -1.502 1.00 0.43 N ATOM 135 CA LEU A 10 -1.412 -4.960 -0.930 1.00 0.41 C ATOM 136 C LEU A 10 -0.020 -5.534 -1.204 1.00 0.37 C ATOM 137 O LEU A 10 0.874 -4.817 -1.651 1.00 0.42 O ATOM 138 CB LEU A 10 -1.661 -4.829 0.576 1.00 0.44 C ATOM 139 CG LEU A 10 -0.716 -3.923 1.363 1.00 0.57 C ATOM 140 CD1 LEU A 10 -0.779 -2.494 0.847 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.072 -3.968 2.832 1.00 0.79 C ATOM 0 H LEU A 10 -3.023 -6.257 -0.808 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.463 -3.972 -1.387 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -2.678 -4.463 0.720 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.616 -5.826 1.014 1.00 0.44 H new ATOM 0 HG LEU A 10 0.304 -4.284 1.230 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.097 -1.869 1.423 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -0.490 -2.473 -0.204 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -1.795 -2.114 0.951 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.396 -3.321 3.390 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.098 -3.625 2.968 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -0.979 -4.991 3.198 1.00 0.79 H new ATOM 153 N ARG A 11 0.135 -6.842 -0.967 1.00 0.36 N ATOM 154 CA ARG A 11 1.399 -7.542 -1.185 1.00 0.37 C ATOM 155 C ARG A 11 1.919 -7.376 -2.607 1.00 0.37 C ATOM 156 O ARG A 11 2.993 -6.838 -2.791 1.00 0.37 O ATOM 157 CB ARG A 11 1.312 -9.035 -0.799 1.00 0.40 C ATOM 158 CG ARG A 11 2.564 -9.831 -1.169 1.00 0.50 C ATOM 159 CD ARG A 11 2.571 -11.235 -0.583 1.00 0.59 C ATOM 160 NE ARG A 11 1.407 -12.063 -0.951 1.00 0.96 N ATOM 161 CZ ARG A 11 1.346 -13.386 -0.747 1.00 1.40 C ATOM 162 NH1 ARG A 11 2.454 -14.046 -0.431 1.00 1.74 N ATOM 163 NH2 ARG A 11 0.200 -14.048 -0.904 1.00 2.00 N ATOM 0 H ARG A 11 -0.614 -7.441 -0.619 1.00 0.36 H new ATOM 0 HA ARG A 11 2.122 -7.070 -0.519 1.00 0.37 H new ATOM 0 HB2 ARG A 11 1.143 -9.116 0.275 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.448 -9.481 -1.292 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.639 -9.896 -2.254 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.446 -9.293 -0.820 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.479 -11.744 -0.907 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.617 -11.160 0.503 1.00 0.59 H new ATOM 0 HE ARG A 11 0.606 -11.604 -1.384 1.00 0.96 H new ATOM 0 HH11 ARG A 11 3.339 -13.546 -0.346 1.00 1.74 H new ATOM 0 HH12 ARG A 11 2.420 -15.053 -0.273 1.00 1.74 H new ATOM 0 HH21 ARG A 11 -0.644 -13.548 -1.183 1.00 2.00 H new ATOM 0 HH22 ARG A 11 0.167 -15.055 -0.746 1.00 2.00 H new ATOM 177 N ARG A 12 1.142 -7.805 -3.601 1.00 0.39 N ATOM 178 CA ARG A 12 1.573 -7.725 -5.006 1.00 0.42 C ATOM 179 C ARG A 12 1.883 -6.306 -5.446 1.00 0.42 C ATOM 180 O ARG A 12 2.820 -6.086 -6.218 1.00 0.49 O ATOM 181 CB ARG A 12 0.575 -8.397 -5.951 1.00 0.52 C ATOM 182 CG ARG A 12 0.722 -9.915 -6.052 1.00 1.15 C ATOM 183 CD ARG A 12 2.001 -10.310 -6.809 1.00 1.30 C ATOM 184 NE ARG A 12 1.989 -9.765 -8.172 1.00 1.59 N ATOM 185 CZ ARG A 12 3.059 -9.563 -8.946 1.00 2.08 C ATOM 186 NH1 ARG A 12 4.237 -10.110 -8.631 1.00 2.14 N ATOM 187 NH2 ARG A 12 2.921 -8.887 -10.078 1.00 2.82 N ATOM 0 H ARG A 12 0.216 -8.210 -3.466 1.00 0.39 H new ATOM 0 HA ARG A 12 2.508 -8.282 -5.065 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.436 -8.164 -5.617 1.00 0.52 H new ATOM 0 HB3 ARG A 12 0.689 -7.966 -6.946 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.743 -10.347 -5.051 1.00 1.15 H new ATOM 0 HG3 ARG A 12 -0.147 -10.332 -6.561 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.875 -9.941 -6.273 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.086 -11.396 -6.847 1.00 1.30 H new ATOM 0 HE ARG A 12 1.080 -9.518 -8.564 1.00 1.59 H new ATOM 0 HH11 ARG A 12 4.324 -10.687 -7.794 1.00 2.14 H new ATOM 0 HH12 ARG A 12 5.049 -9.951 -9.227 1.00 2.14 H new ATOM 0 HH21 ARG A 12 2.006 -8.528 -10.349 1.00 2.82 H new ATOM 0 HH22 ARG A 12 3.730 -8.726 -10.678 1.00 2.82 H new ATOM 201 N ALA A 13 1.142 -5.344 -4.918 1.00 0.41 N ATOM 202 CA ALA A 13 1.386 -3.951 -5.233 1.00 0.47 C ATOM 203 C ALA A 13 2.752 -3.520 -4.693 1.00 0.43 C ATOM 204 O ALA A 13 3.531 -2.869 -5.401 1.00 0.48 O ATOM 205 CB ALA A 13 0.279 -3.073 -4.685 1.00 0.55 C ATOM 0 H ALA A 13 0.370 -5.505 -4.272 1.00 0.41 H new ATOM 0 HA ALA A 13 1.394 -3.834 -6.317 1.00 0.47 H new ATOM 0 HB1 ALA A 13 0.484 -2.032 -4.934 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -0.673 -3.371 -5.125 1.00 0.55 H new ATOM 0 HB3 ALA A 13 0.229 -3.184 -3.602 1.00 0.55 H new ATOM 211 N LEU A 14 3.048 -3.927 -3.454 1.00 0.39 N ATOM 212 CA LEU A 14 4.334 -3.649 -2.822 1.00 0.40 C ATOM 213 C LEU A 14 5.457 -4.371 -3.548 1.00 0.39 C ATOM 214 O LEU A 14 6.546 -3.836 -3.693 1.00 0.46 O ATOM 215 CB LEU A 14 4.336 -4.080 -1.351 1.00 0.44 C ATOM 216 CG LEU A 14 3.429 -3.307 -0.400 1.00 0.43 C ATOM 217 CD1 LEU A 14 3.489 -3.922 0.981 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.849 -1.853 -0.337 1.00 0.70 C ATOM 0 H LEU A 14 2.403 -4.456 -2.867 1.00 0.39 H new ATOM 0 HA LEU A 14 4.494 -2.572 -2.878 1.00 0.40 H new ATOM 0 HB2 LEU A 14 4.055 -5.132 -1.306 1.00 0.44 H new ATOM 0 HB3 LEU A 14 5.358 -4.007 -0.978 1.00 0.44 H new ATOM 0 HG LEU A 14 2.405 -3.359 -0.771 1.00 0.43 H new ATOM 0 HD11 LEU A 14 2.839 -3.365 1.656 1.00 0.81 H new ATOM 0 HD12 LEU A 14 3.158 -4.959 0.932 1.00 0.81 H new ATOM 0 HD13 LEU A 14 4.513 -3.885 1.352 1.00 0.81 H new ATOM 0 HD21 LEU A 14 3.192 -1.314 0.346 1.00 0.70 H new ATOM 0 HD22 LEU A 14 4.877 -1.786 0.020 1.00 0.70 H new ATOM 0 HD23 LEU A 14 3.780 -1.411 -1.331 1.00 0.70 H new ATOM 230 N VAL A 15 5.177 -5.587 -3.974 1.00 0.38 N ATOM 231 CA VAL A 15 6.118 -6.417 -4.726 1.00 0.44 C ATOM 232 C VAL A 15 6.597 -5.685 -5.993 1.00 0.47 C ATOM 233 O VAL A 15 7.806 -5.478 -6.182 1.00 0.54 O ATOM 234 CB VAL A 15 5.450 -7.784 -5.103 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.295 -8.569 -6.076 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.227 -8.627 -3.858 1.00 0.55 C ATOM 0 H VAL A 15 4.278 -6.039 -3.809 1.00 0.38 H new ATOM 0 HA VAL A 15 6.986 -6.613 -4.097 1.00 0.44 H new ATOM 0 HB VAL A 15 4.495 -7.553 -5.575 1.00 0.51 H new ATOM 0 HG11 VAL A 15 5.798 -9.510 -6.313 1.00 0.64 H new ATOM 0 HG12 VAL A 15 6.430 -7.990 -6.990 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.268 -8.775 -5.629 1.00 0.64 H new ATOM 0 HG21 VAL A 15 4.762 -9.573 -4.137 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.184 -8.822 -3.374 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.574 -8.092 -3.168 1.00 0.55 H new ATOM 246 N GLU A 16 5.656 -5.302 -6.840 1.00 0.48 N ATOM 247 CA GLU A 16 5.971 -4.643 -8.107 1.00 0.58 C ATOM 248 C GLU A 16 6.608 -3.268 -7.900 1.00 0.59 C ATOM 249 O GLU A 16 7.593 -2.913 -8.555 1.00 0.74 O ATOM 250 CB GLU A 16 4.715 -4.444 -8.933 1.00 0.69 C ATOM 251 CG GLU A 16 3.929 -5.688 -9.257 1.00 1.08 C ATOM 252 CD GLU A 16 2.765 -5.374 -10.157 1.00 1.37 C ATOM 253 OE1 GLU A 16 1.781 -4.740 -9.698 1.00 1.79 O ATOM 254 OE2 GLU A 16 2.824 -5.692 -11.364 1.00 1.75 O ATOM 0 H GLU A 16 4.658 -5.435 -6.675 1.00 0.48 H new ATOM 0 HA GLU A 16 6.677 -5.295 -8.621 1.00 0.58 H new ATOM 0 HB2 GLU A 16 4.060 -3.754 -8.401 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.994 -3.961 -9.870 1.00 0.69 H new ATOM 0 HG2 GLU A 16 4.579 -6.417 -9.740 1.00 1.08 H new ATOM 0 HG3 GLU A 16 3.567 -6.144 -8.335 1.00 1.08 H new ATOM 261 N SER A 17 6.058 -2.505 -6.985 1.00 0.55 N ATOM 262 CA SER A 17 6.475 -1.131 -6.789 1.00 0.62 C ATOM 263 C SER A 17 7.799 -1.005 -6.028 1.00 0.66 C ATOM 264 O SER A 17 8.404 0.061 -6.029 1.00 0.81 O ATOM 265 CB SER A 17 5.375 -0.361 -6.084 1.00 0.66 C ATOM 266 OG SER A 17 4.135 -0.539 -6.755 1.00 1.19 O ATOM 0 H SER A 17 5.314 -2.813 -6.358 1.00 0.55 H new ATOM 0 HA SER A 17 6.653 -0.703 -7.776 1.00 0.62 H new ATOM 0 HB2 SER A 17 5.289 -0.701 -5.052 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.628 0.699 -6.051 1.00 0.66 H new ATOM 0 HG SER A 17 3.700 -1.354 -6.428 1.00 1.19 H new ATOM 272 N ALA A 18 8.262 -2.110 -5.430 1.00 0.59 N ATOM 273 CA ALA A 18 9.491 -2.131 -4.621 1.00 0.69 C ATOM 274 C ALA A 18 10.687 -1.580 -5.375 1.00 0.94 C ATOM 275 O ALA A 18 11.577 -0.943 -4.783 1.00 1.31 O ATOM 276 CB ALA A 18 9.782 -3.539 -4.155 1.00 0.71 C ATOM 0 H ALA A 18 7.796 -3.015 -5.492 1.00 0.59 H new ATOM 0 HA ALA A 18 9.321 -1.485 -3.760 1.00 0.69 H new ATOM 0 HB1 ALA A 18 10.693 -3.543 -3.557 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.950 -3.902 -3.551 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.912 -4.189 -5.020 1.00 0.71 H new ATOM 282 N GLY A 19 10.707 -1.828 -6.653 1.00 0.84 N ATOM 283 CA GLY A 19 11.742 -1.338 -7.492 1.00 1.12 C ATOM 284 C GLY A 19 11.679 -1.997 -8.825 1.00 1.09 C ATOM 285 O GLY A 19 11.256 -1.400 -9.809 1.00 1.38 O ATOM 0 H GLY A 19 9.998 -2.379 -7.137 1.00 0.84 H new ATOM 0 HA2 GLY A 19 11.646 -0.258 -7.607 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.712 -1.525 -7.032 1.00 1.12 H new ATOM 289 N GLU A 20 12.059 -3.232 -8.848 1.00 1.07 N ATOM 290 CA GLU A 20 12.071 -4.006 -10.064 1.00 1.31 C ATOM 291 C GLU A 20 10.829 -4.879 -10.123 1.00 1.32 C ATOM 292 O GLU A 20 10.010 -4.855 -9.199 1.00 1.70 O ATOM 293 CB GLU A 20 13.332 -4.882 -10.101 1.00 1.70 C ATOM 294 CG GLU A 20 13.396 -5.922 -8.988 1.00 2.51 C ATOM 295 CD GLU A 20 14.707 -6.638 -8.917 1.00 3.05 C ATOM 296 OE1 GLU A 20 14.994 -7.469 -9.790 1.00 3.30 O ATOM 297 OE2 GLU A 20 15.478 -6.381 -7.967 1.00 3.58 O ATOM 0 H GLU A 20 12.373 -3.743 -8.023 1.00 1.07 H new ATOM 0 HA GLU A 20 12.076 -3.336 -10.924 1.00 1.31 H new ATOM 0 HB2 GLU A 20 13.380 -5.391 -11.064 1.00 1.70 H new ATOM 0 HB3 GLU A 20 14.210 -4.240 -10.036 1.00 1.70 H new ATOM 0 HG2 GLU A 20 13.206 -5.433 -8.033 1.00 2.51 H new ATOM 0 HG3 GLU A 20 12.600 -6.652 -9.137 1.00 2.51 H new ATOM 304 N THR A 21 10.681 -5.604 -11.212 1.00 1.59 N ATOM 305 CA THR A 21 9.640 -6.592 -11.361 1.00 1.78 C ATOM 306 C THR A 21 9.841 -7.667 -10.268 1.00 1.49 C ATOM 307 O THR A 21 10.807 -8.440 -10.295 1.00 1.79 O ATOM 308 CB THR A 21 9.658 -7.198 -12.817 1.00 2.25 C ATOM 309 OG1 THR A 21 8.646 -8.202 -12.973 1.00 2.61 O ATOM 310 CG2 THR A 21 11.027 -7.759 -13.215 1.00 2.75 C ATOM 0 H THR A 21 11.289 -5.521 -12.027 1.00 1.59 H new ATOM 0 HA THR A 21 8.656 -6.142 -11.232 1.00 1.78 H new ATOM 0 HB THR A 21 9.443 -6.369 -13.491 1.00 2.25 H new ATOM 0 HG1 THR A 21 8.678 -8.560 -13.885 1.00 2.61 H new ATOM 0 HG21 THR A 21 10.975 -8.161 -14.227 1.00 2.75 H new ATOM 0 HG22 THR A 21 11.771 -6.963 -13.179 1.00 2.75 H new ATOM 0 HG23 THR A 21 11.310 -8.552 -12.523 1.00 2.75 H new ATOM 318 N ASP A 22 8.960 -7.639 -9.277 1.00 1.18 N ATOM 319 CA ASP A 22 9.068 -8.452 -8.068 1.00 0.96 C ATOM 320 C ASP A 22 10.305 -8.039 -7.320 1.00 0.88 C ATOM 321 O ASP A 22 11.247 -8.823 -7.132 1.00 1.33 O ATOM 322 CB ASP A 22 9.036 -9.990 -8.313 1.00 1.20 C ATOM 323 CG ASP A 22 7.692 -10.534 -8.735 1.00 1.45 C ATOM 324 OD1 ASP A 22 7.245 -10.213 -9.850 1.00 2.09 O ATOM 325 OD2 ASP A 22 7.046 -11.287 -7.958 1.00 1.65 O ATOM 0 H ASP A 22 8.134 -7.040 -9.289 1.00 1.18 H new ATOM 0 HA ASP A 22 8.176 -8.261 -7.471 1.00 0.96 H new ATOM 0 HB2 ASP A 22 9.770 -10.237 -9.080 1.00 1.20 H new ATOM 0 HB3 ASP A 22 9.347 -10.496 -7.399 1.00 1.20 H new ATOM 330 N GLY A 23 10.317 -6.762 -6.947 1.00 0.62 N ATOM 331 CA GLY A 23 11.443 -6.160 -6.264 1.00 0.64 C ATOM 332 C GLY A 23 11.734 -6.812 -4.953 1.00 0.74 C ATOM 333 O GLY A 23 12.888 -6.904 -4.534 1.00 1.25 O ATOM 0 H GLY A 23 9.542 -6.120 -7.113 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.325 -6.223 -6.901 1.00 0.64 H new ATOM 0 HA3 GLY A 23 11.241 -5.101 -6.102 1.00 0.64 H new ATOM 337 N THR A 24 10.706 -7.280 -4.328 1.00 0.68 N ATOM 338 CA THR A 24 10.806 -7.964 -3.101 1.00 0.78 C ATOM 339 C THR A 24 9.497 -8.712 -2.915 1.00 0.70 C ATOM 340 O THR A 24 8.687 -8.757 -3.849 1.00 0.94 O ATOM 341 CB THR A 24 11.114 -6.982 -1.904 1.00 1.01 C ATOM 342 OG1 THR A 24 11.414 -7.702 -0.697 1.00 1.78 O ATOM 343 CG2 THR A 24 9.953 -6.022 -1.636 1.00 0.96 C ATOM 0 H THR A 24 9.751 -7.190 -4.674 1.00 0.68 H new ATOM 0 HA THR A 24 11.643 -8.662 -3.112 1.00 0.78 H new ATOM 0 HB THR A 24 11.986 -6.402 -2.205 1.00 1.01 H new ATOM 0 HG1 THR A 24 11.602 -7.066 0.025 1.00 1.78 H new ATOM 0 HG21 THR A 24 10.209 -5.365 -0.805 1.00 0.96 H new ATOM 0 HG22 THR A 24 9.763 -5.423 -2.527 1.00 0.96 H new ATOM 0 HG23 THR A 24 9.059 -6.593 -1.386 1.00 0.96 H new ATOM 351 N ASP A 25 9.276 -9.239 -1.762 1.00 0.63 N ATOM 352 CA ASP A 25 8.077 -9.965 -1.453 1.00 0.57 C ATOM 353 C ASP A 25 7.810 -9.818 0.001 1.00 0.74 C ATOM 354 O ASP A 25 8.743 -9.776 0.800 1.00 1.73 O ATOM 355 CB ASP A 25 8.191 -11.441 -1.853 1.00 0.66 C ATOM 356 CG ASP A 25 7.032 -12.285 -1.356 1.00 1.34 C ATOM 357 OD1 ASP A 25 5.872 -11.923 -1.646 1.00 2.00 O ATOM 358 OD2 ASP A 25 7.267 -13.331 -0.702 1.00 1.86 O ATOM 0 H ASP A 25 9.934 -9.181 -0.984 1.00 0.63 H new ATOM 0 HA ASP A 25 7.244 -9.557 -2.026 1.00 0.57 H new ATOM 0 HB2 ASP A 25 8.246 -11.513 -2.939 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.123 -11.847 -1.459 1.00 0.66 H new ATOM 363 N LEU A 26 6.564 -9.727 0.346 1.00 0.53 N ATOM 364 CA LEU A 26 6.155 -9.490 1.692 1.00 0.46 C ATOM 365 C LEU A 26 5.211 -10.585 2.111 1.00 0.60 C ATOM 366 O LEU A 26 4.000 -10.463 1.998 1.00 0.86 O ATOM 367 CB LEU A 26 5.492 -8.098 1.873 1.00 0.43 C ATOM 368 CG LEU A 26 6.362 -6.833 1.685 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.635 -6.899 2.512 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.657 -6.537 0.217 1.00 0.79 C ATOM 0 H LEU A 26 5.790 -9.817 -0.312 1.00 0.53 H new ATOM 0 HA LEU A 26 7.042 -9.494 2.326 1.00 0.46 H new ATOM 0 HB2 LEU A 26 4.660 -8.034 1.172 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.067 -8.062 2.876 1.00 0.43 H new ATOM 0 HG LEU A 26 5.773 -5.994 2.057 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.219 -5.993 2.353 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.379 -6.985 3.568 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.221 -7.767 2.209 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.271 -5.639 0.143 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.191 -7.379 -0.224 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.720 -6.381 -0.318 1.00 0.79 H new ATOM 382 N SER A 27 5.770 -11.671 2.485 1.00 0.69 N ATOM 383 CA SER A 27 5.024 -12.814 2.892 1.00 0.87 C ATOM 384 C SER A 27 5.334 -13.168 4.339 1.00 0.86 C ATOM 385 O SER A 27 6.400 -12.811 4.860 1.00 1.38 O ATOM 386 CB SER A 27 5.360 -13.960 1.955 1.00 1.31 C ATOM 387 OG SER A 27 6.761 -14.030 1.754 1.00 1.77 O ATOM 0 H SER A 27 6.781 -11.801 2.520 1.00 0.69 H new ATOM 0 HA SER A 27 3.955 -12.606 2.838 1.00 0.87 H new ATOM 0 HB2 SER A 27 4.997 -14.899 2.372 1.00 1.31 H new ATOM 0 HB3 SER A 27 4.854 -13.819 1.000 1.00 1.31 H new ATOM 0 HG SER A 27 6.956 -13.992 0.794 1.00 1.77 H new ATOM 393 N GLY A 28 4.408 -13.830 4.988 1.00 0.85 N ATOM 394 CA GLY A 28 4.610 -14.234 6.355 1.00 1.04 C ATOM 395 C GLY A 28 4.422 -13.089 7.317 1.00 0.98 C ATOM 396 O GLY A 28 5.204 -12.926 8.252 1.00 1.37 O ATOM 0 H GLY A 28 3.508 -14.100 4.591 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.913 -15.034 6.603 1.00 1.04 H new ATOM 0 HA3 GLY A 28 5.615 -14.641 6.468 1.00 1.04 H new ATOM 400 N ASP A 29 3.397 -12.283 7.050 1.00 0.88 N ATOM 401 CA ASP A 29 3.004 -11.120 7.867 1.00 0.85 C ATOM 402 C ASP A 29 3.959 -9.947 7.716 1.00 0.73 C ATOM 403 O ASP A 29 5.157 -10.038 8.021 1.00 0.93 O ATOM 404 CB ASP A 29 2.778 -11.461 9.344 1.00 1.08 C ATOM 405 CG ASP A 29 2.418 -10.238 10.141 1.00 1.69 C ATOM 406 OD1 ASP A 29 1.265 -9.799 10.087 1.00 2.39 O ATOM 407 OD2 ASP A 29 3.285 -9.710 10.869 1.00 2.15 O ATOM 0 H ASP A 29 2.795 -12.418 6.238 1.00 0.88 H new ATOM 0 HA ASP A 29 2.039 -10.811 7.466 1.00 0.85 H new ATOM 0 HB2 ASP A 29 1.982 -12.201 9.430 1.00 1.08 H new ATOM 0 HB3 ASP A 29 3.680 -11.913 9.757 1.00 1.08 H new ATOM 412 N PHE A 30 3.430 -8.848 7.239 1.00 0.56 N ATOM 413 CA PHE A 30 4.222 -7.663 6.977 1.00 0.50 C ATOM 414 C PHE A 30 3.440 -6.401 7.313 1.00 0.41 C ATOM 415 O PHE A 30 3.872 -5.311 7.007 1.00 0.40 O ATOM 416 CB PHE A 30 4.601 -7.634 5.486 1.00 0.50 C ATOM 417 CG PHE A 30 3.411 -7.571 4.536 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.697 -8.716 4.214 1.00 0.50 C ATOM 419 CD2 PHE A 30 3.007 -6.367 3.979 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.612 -8.659 3.361 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.923 -6.308 3.130 1.00 0.45 C ATOM 422 CZ PHE A 30 1.252 -7.460 2.786 1.00 0.50 C ATOM 0 H PHE A 30 2.439 -8.745 7.020 1.00 0.56 H new ATOM 0 HA PHE A 30 5.116 -7.696 7.600 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.243 -6.772 5.303 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.188 -8.523 5.255 1.00 0.50 H new ATOM 0 HD1 PHE A 30 2.993 -9.665 4.636 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.549 -5.463 4.214 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.047 -9.553 3.145 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.599 -5.357 2.734 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.446 -7.424 2.068 1.00 0.50 H new ATOM 432 N LEU A 31 2.320 -6.547 7.984 1.00 0.43 N ATOM 433 CA LEU A 31 1.421 -5.410 8.191 1.00 0.44 C ATOM 434 C LEU A 31 1.958 -4.400 9.198 1.00 0.52 C ATOM 435 O LEU A 31 1.657 -3.206 9.103 1.00 0.66 O ATOM 436 CB LEU A 31 0.012 -5.883 8.564 1.00 0.52 C ATOM 437 CG LEU A 31 -0.709 -6.709 7.489 1.00 0.68 C ATOM 438 CD1 LEU A 31 -2.071 -7.157 7.981 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.852 -5.907 6.203 1.00 1.47 C ATOM 0 H LEU A 31 2.003 -7.425 8.395 1.00 0.43 H new ATOM 0 HA LEU A 31 1.362 -4.883 7.239 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.076 -6.479 9.475 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.597 -5.009 8.797 1.00 0.52 H new ATOM 0 HG LEU A 31 -0.107 -7.594 7.282 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -2.565 -7.741 7.204 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.952 -7.770 8.874 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -2.677 -6.283 8.219 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.365 -6.510 5.454 1.00 1.47 H new ATOM 0 HD22 LEU A 31 -1.429 -5.004 6.400 1.00 1.47 H new ATOM 0 HD23 LEU A 31 0.136 -5.633 5.833 1.00 1.47 H new ATOM 451 N ASP A 32 2.772 -4.871 10.116 1.00 0.60 N ATOM 452 CA ASP A 32 3.357 -4.013 11.144 1.00 0.84 C ATOM 453 C ASP A 32 4.777 -3.611 10.741 1.00 0.71 C ATOM 454 O ASP A 32 5.394 -2.724 11.349 1.00 0.85 O ATOM 455 CB ASP A 32 3.363 -4.755 12.495 1.00 1.20 C ATOM 456 CG ASP A 32 3.935 -3.944 13.642 1.00 1.57 C ATOM 457 OD1 ASP A 32 3.262 -2.998 14.108 1.00 2.05 O ATOM 458 OD2 ASP A 32 5.066 -4.224 14.085 1.00 2.21 O ATOM 0 H ASP A 32 3.051 -5.850 10.179 1.00 0.60 H new ATOM 0 HA ASP A 32 2.759 -3.107 11.246 1.00 0.84 H new ATOM 0 HB2 ASP A 32 2.342 -5.046 12.743 1.00 1.20 H new ATOM 0 HB3 ASP A 32 3.940 -5.674 12.390 1.00 1.20 H new ATOM 463 N LEU A 33 5.259 -4.234 9.679 1.00 0.55 N ATOM 464 CA LEU A 33 6.593 -4.043 9.192 1.00 0.52 C ATOM 465 C LEU A 33 6.695 -2.682 8.507 1.00 0.51 C ATOM 466 O LEU A 33 6.150 -2.475 7.422 1.00 0.77 O ATOM 467 CB LEU A 33 6.933 -5.183 8.223 1.00 0.60 C ATOM 468 CG LEU A 33 8.383 -5.359 7.862 1.00 0.84 C ATOM 469 CD1 LEU A 33 9.219 -5.609 9.107 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.530 -6.508 6.884 1.00 1.44 C ATOM 0 H LEU A 33 4.714 -4.898 9.128 1.00 0.55 H new ATOM 0 HA LEU A 33 7.307 -4.060 10.015 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.576 -6.116 8.658 1.00 0.60 H new ATOM 0 HB3 LEU A 33 6.371 -5.025 7.303 1.00 0.60 H new ATOM 0 HG LEU A 33 8.743 -4.444 7.392 1.00 0.84 H new ATOM 0 HD11 LEU A 33 10.264 -5.734 8.824 1.00 1.48 H new ATOM 0 HD12 LEU A 33 9.125 -4.761 9.785 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.868 -6.512 9.606 1.00 1.48 H new ATOM 0 HD21 LEU A 33 9.581 -6.633 6.625 1.00 1.44 H new ATOM 0 HD22 LEU A 33 8.158 -7.425 7.341 1.00 1.44 H new ATOM 0 HD23 LEU A 33 7.957 -6.294 5.982 1.00 1.44 H new ATOM 482 N ARG A 34 7.355 -1.767 9.179 1.00 0.35 N ATOM 483 CA ARG A 34 7.524 -0.396 8.728 1.00 0.37 C ATOM 484 C ARG A 34 8.271 -0.368 7.401 1.00 0.37 C ATOM 485 O ARG A 34 9.236 -1.117 7.213 1.00 0.49 O ATOM 486 CB ARG A 34 8.285 0.400 9.804 1.00 0.44 C ATOM 487 CG ARG A 34 7.565 0.416 11.155 1.00 0.53 C ATOM 488 CD ARG A 34 8.394 1.048 12.273 1.00 0.95 C ATOM 489 NE ARG A 34 8.746 2.441 12.016 1.00 1.56 N ATOM 490 CZ ARG A 34 8.502 3.476 12.824 1.00 2.31 C ATOM 491 NH1 ARG A 34 7.799 3.323 13.952 1.00 2.63 N ATOM 492 NH2 ARG A 34 8.948 4.670 12.482 1.00 3.28 N ATOM 0 H ARG A 34 7.802 -1.955 10.076 1.00 0.35 H new ATOM 0 HA ARG A 34 6.548 0.063 8.573 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.278 -0.030 9.933 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.424 1.425 9.460 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.628 0.963 11.053 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.309 -0.606 11.435 1.00 0.53 H new ATOM 0 HD2 ARG A 34 7.836 0.988 13.207 1.00 0.95 H new ATOM 0 HD3 ARG A 34 9.307 0.469 12.410 1.00 0.95 H new ATOM 0 HE ARG A 34 9.223 2.643 11.137 1.00 1.56 H new ATOM 0 HH11 ARG A 34 7.439 2.404 14.208 1.00 2.63 H new ATOM 0 HH12 ARG A 34 7.623 4.126 14.556 1.00 2.63 H new ATOM 0 HH21 ARG A 34 9.469 4.790 11.613 1.00 3.28 H new ATOM 0 HH22 ARG A 34 8.772 5.473 13.086 1.00 3.28 H new ATOM 506 N PHE A 35 7.842 0.496 6.492 1.00 0.32 N ATOM 507 CA PHE A 35 8.437 0.606 5.154 1.00 0.35 C ATOM 508 C PHE A 35 9.925 0.940 5.194 1.00 0.46 C ATOM 509 O PHE A 35 10.667 0.654 4.250 1.00 0.53 O ATOM 510 CB PHE A 35 7.667 1.603 4.274 1.00 0.33 C ATOM 511 CG PHE A 35 6.303 1.115 3.866 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.148 0.011 3.055 1.00 0.43 C ATOM 513 CD2 PHE A 35 5.175 1.773 4.303 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.894 -0.424 2.688 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.918 1.347 3.942 1.00 0.44 C ATOM 516 CZ PHE A 35 3.809 0.186 3.094 1.00 0.53 C ATOM 0 H PHE A 35 7.071 1.144 6.655 1.00 0.32 H new ATOM 0 HA PHE A 35 8.351 -0.381 4.700 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.561 2.545 4.813 1.00 0.33 H new ATOM 0 HB3 PHE A 35 8.252 1.812 3.379 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.021 -0.519 2.703 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.279 2.639 4.940 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.803 -1.290 2.049 1.00 0.52 H new ATOM 0 HE2 PHE A 35 3.036 1.868 4.285 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.837 -0.179 2.795 1.00 0.53 H new ATOM 526 N GLU A 36 10.352 1.502 6.297 1.00 0.59 N ATOM 527 CA GLU A 36 11.745 1.831 6.537 1.00 0.80 C ATOM 528 C GLU A 36 12.585 0.550 6.547 1.00 0.82 C ATOM 529 O GLU A 36 13.697 0.515 6.023 1.00 0.94 O ATOM 530 CB GLU A 36 11.867 2.489 7.893 1.00 1.02 C ATOM 531 CG GLU A 36 10.934 3.661 8.102 1.00 1.13 C ATOM 532 CD GLU A 36 10.985 4.142 9.510 1.00 1.46 C ATOM 533 OE1 GLU A 36 10.639 3.384 10.428 1.00 1.95 O ATOM 534 OE2 GLU A 36 11.375 5.287 9.730 1.00 1.87 O ATOM 0 H GLU A 36 9.735 1.750 7.070 1.00 0.59 H new ATOM 0 HA GLU A 36 12.097 2.499 5.751 1.00 0.80 H new ATOM 0 HB2 GLU A 36 11.674 1.744 8.664 1.00 1.02 H new ATOM 0 HB3 GLU A 36 12.894 2.828 8.028 1.00 1.02 H new ATOM 0 HG2 GLU A 36 11.207 4.472 7.427 1.00 1.13 H new ATOM 0 HG3 GLU A 36 9.915 3.368 7.851 1.00 1.13 H new ATOM 541 N ASP A 37 12.010 -0.514 7.108 1.00 0.76 N ATOM 542 CA ASP A 37 12.694 -1.807 7.251 1.00 0.84 C ATOM 543 C ASP A 37 12.945 -2.438 5.908 1.00 0.79 C ATOM 544 O ASP A 37 14.056 -2.881 5.614 1.00 0.97 O ATOM 545 CB ASP A 37 11.876 -2.777 8.119 1.00 0.93 C ATOM 546 CG ASP A 37 12.505 -4.167 8.215 1.00 1.26 C ATOM 547 OD1 ASP A 37 13.398 -4.381 9.052 1.00 1.31 O ATOM 548 OD2 ASP A 37 12.101 -5.073 7.450 1.00 1.98 O ATOM 0 H ASP A 37 11.059 -0.508 7.477 1.00 0.76 H new ATOM 0 HA ASP A 37 13.649 -1.611 7.739 1.00 0.84 H new ATOM 0 HB2 ASP A 37 11.773 -2.361 9.121 1.00 0.93 H new ATOM 0 HB3 ASP A 37 10.871 -2.866 7.706 1.00 0.93 H new ATOM 553 N ILE A 38 11.933 -2.428 5.065 1.00 0.62 N ATOM 554 CA ILE A 38 12.031 -3.072 3.771 1.00 0.62 C ATOM 555 C ILE A 38 12.611 -2.128 2.702 1.00 0.63 C ATOM 556 O ILE A 38 12.561 -2.415 1.499 1.00 0.69 O ATOM 557 CB ILE A 38 10.672 -3.687 3.306 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.610 -2.595 3.105 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.178 -4.715 4.333 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.269 -3.118 2.620 1.00 0.65 C ATOM 0 H ILE A 38 11.035 -1.982 5.252 1.00 0.62 H new ATOM 0 HA ILE A 38 12.730 -3.900 3.894 1.00 0.62 H new ATOM 0 HB ILE A 38 10.836 -4.184 2.350 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.463 -2.068 4.048 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.985 -1.866 2.387 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.230 -5.137 3.999 1.00 0.72 H new ATOM 0 HG22 ILE A 38 10.915 -5.512 4.433 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.038 -4.227 5.298 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.575 -2.286 2.503 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.399 -3.619 1.661 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.869 -3.824 3.347 1.00 0.65 H new ATOM 572 N GLY A 39 13.217 -1.030 3.176 1.00 0.66 N ATOM 573 CA GLY A 39 13.863 -0.051 2.315 1.00 0.76 C ATOM 574 C GLY A 39 12.923 0.519 1.289 1.00 0.64 C ATOM 575 O GLY A 39 13.276 0.677 0.115 1.00 0.74 O ATOM 0 H GLY A 39 13.269 -0.803 4.169 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.264 0.758 2.926 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.709 -0.517 1.810 1.00 0.76 H new ATOM 579 N TYR A 40 11.730 0.813 1.715 1.00 0.50 N ATOM 580 CA TYR A 40 10.720 1.264 0.824 1.00 0.41 C ATOM 581 C TYR A 40 10.699 2.765 0.761 1.00 0.40 C ATOM 582 O TYR A 40 10.431 3.437 1.758 1.00 0.57 O ATOM 583 CB TYR A 40 9.370 0.747 1.264 1.00 0.43 C ATOM 584 CG TYR A 40 8.569 0.239 0.130 1.00 0.41 C ATOM 585 CD1 TYR A 40 8.881 -0.977 -0.433 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.522 0.967 -0.395 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.181 -1.457 -1.505 1.00 0.99 C ATOM 588 CE2 TYR A 40 6.807 0.491 -1.462 1.00 0.97 C ATOM 589 CZ TYR A 40 7.141 -0.718 -2.016 1.00 1.10 C ATOM 590 OH TYR A 40 6.453 -1.178 -3.093 1.00 1.52 O ATOM 0 H TYR A 40 11.437 0.745 2.690 1.00 0.50 H new ATOM 0 HA TYR A 40 10.943 0.879 -0.171 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.509 -0.050 1.994 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.822 1.546 1.764 1.00 0.43 H new ATOM 0 HD1 TYR A 40 9.691 -1.561 -0.022 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.263 1.921 0.039 1.00 0.65 H new ATOM 0 HE1 TYR A 40 8.443 -2.408 -1.946 1.00 0.99 H new ATOM 0 HE2 TYR A 40 5.985 1.065 -1.865 1.00 0.97 H new ATOM 0 HH TYR A 40 6.585 -2.145 -3.177 1.00 1.52 H new ATOM 600 N ASP A 41 10.985 3.283 -0.397 1.00 0.45 N ATOM 601 CA ASP A 41 10.977 4.714 -0.629 1.00 0.57 C ATOM 602 C ASP A 41 9.540 5.150 -0.865 1.00 0.46 C ATOM 603 O ASP A 41 8.738 4.367 -1.381 1.00 0.44 O ATOM 604 CB ASP A 41 11.824 5.035 -1.868 1.00 0.78 C ATOM 605 CG ASP A 41 12.023 6.518 -2.105 1.00 1.35 C ATOM 606 OD1 ASP A 41 11.079 7.182 -2.587 1.00 2.04 O ATOM 607 OD2 ASP A 41 13.098 7.045 -1.812 1.00 1.88 O ATOM 0 H ASP A 41 11.233 2.730 -1.217 1.00 0.45 H new ATOM 0 HA ASP A 41 11.392 5.240 0.231 1.00 0.57 H new ATOM 0 HB2 ASP A 41 12.799 4.559 -1.763 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.348 4.597 -2.745 1.00 0.78 H new ATOM 612 N SER A 42 9.217 6.369 -0.498 1.00 0.46 N ATOM 613 CA SER A 42 7.881 6.916 -0.675 1.00 0.47 C ATOM 614 C SER A 42 7.445 6.973 -2.148 1.00 0.45 C ATOM 615 O SER A 42 6.253 6.928 -2.437 1.00 0.49 O ATOM 616 CB SER A 42 7.771 8.268 0.005 1.00 0.66 C ATOM 617 OG SER A 42 8.976 9.043 -0.259 1.00 1.03 O ATOM 0 H SER A 42 9.875 7.017 -0.065 1.00 0.46 H new ATOM 0 HA SER A 42 7.183 6.231 -0.193 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.895 8.802 -0.362 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.638 8.137 1.079 1.00 0.66 H new ATOM 622 N LEU A 43 8.408 7.036 -3.066 1.00 0.51 N ATOM 623 CA LEU A 43 8.110 7.016 -4.499 1.00 0.63 C ATOM 624 C LEU A 43 7.442 5.686 -4.809 1.00 0.56 C ATOM 625 O LEU A 43 6.366 5.630 -5.395 1.00 0.61 O ATOM 626 CB LEU A 43 9.429 7.192 -5.309 1.00 0.82 C ATOM 627 CG LEU A 43 9.354 7.383 -6.850 1.00 1.11 C ATOM 628 CD1 LEU A 43 10.703 7.844 -7.363 1.00 1.63 C ATOM 629 CD2 LEU A 43 8.973 6.093 -7.576 1.00 1.86 C ATOM 0 H LEU A 43 9.401 7.101 -2.844 1.00 0.51 H new ATOM 0 HA LEU A 43 7.443 7.832 -4.777 1.00 0.63 H new ATOM 0 HB2 LEU A 43 9.954 8.054 -4.897 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.051 6.318 -5.117 1.00 0.82 H new ATOM 0 HG LEU A 43 8.581 8.126 -7.049 1.00 1.11 H new ATOM 0 HD11 LEU A 43 10.655 7.979 -8.444 1.00 1.63 H new ATOM 0 HD12 LEU A 43 10.968 8.790 -6.891 1.00 1.63 H new ATOM 0 HD13 LEU A 43 11.458 7.095 -7.125 1.00 1.63 H new ATOM 0 HD21 LEU A 43 8.934 6.278 -8.650 1.00 1.86 H new ATOM 0 HD22 LEU A 43 9.717 5.324 -7.367 1.00 1.86 H new ATOM 0 HD23 LEU A 43 7.996 5.756 -7.230 1.00 1.86 H new ATOM 641 N ALA A 44 8.071 4.634 -4.327 1.00 0.50 N ATOM 642 CA ALA A 44 7.595 3.278 -4.501 1.00 0.48 C ATOM 643 C ALA A 44 6.303 3.075 -3.713 1.00 0.41 C ATOM 644 O ALA A 44 5.396 2.346 -4.128 1.00 0.47 O ATOM 645 CB ALA A 44 8.664 2.316 -4.016 1.00 0.51 C ATOM 0 H ALA A 44 8.939 4.698 -3.796 1.00 0.50 H new ATOM 0 HA ALA A 44 7.389 3.091 -5.555 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.316 1.291 -4.143 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.576 2.463 -4.595 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.869 2.502 -2.962 1.00 0.51 H new ATOM 651 N LEU A 45 6.232 3.738 -2.587 1.00 0.34 N ATOM 652 CA LEU A 45 5.087 3.689 -1.708 1.00 0.31 C ATOM 653 C LEU A 45 3.842 4.272 -2.385 1.00 0.32 C ATOM 654 O LEU A 45 2.768 3.657 -2.371 1.00 0.34 O ATOM 655 CB LEU A 45 5.424 4.439 -0.429 1.00 0.29 C ATOM 656 CG LEU A 45 4.347 4.526 0.628 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.892 3.141 1.031 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.884 5.276 1.825 1.00 0.86 C ATOM 0 H LEU A 45 6.982 4.339 -2.247 1.00 0.34 H new ATOM 0 HA LEU A 45 4.856 2.651 -1.469 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.298 3.967 0.019 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.714 5.454 -0.700 1.00 0.29 H new ATOM 0 HG LEU A 45 3.487 5.061 0.225 1.00 0.33 H new ATOM 0 HD11 LEU A 45 3.116 3.220 1.793 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.493 2.621 0.160 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.738 2.582 1.431 1.00 0.86 H new ATOM 0 HD21 LEU A 45 4.111 5.341 2.590 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.749 4.748 2.227 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.181 6.280 1.522 1.00 0.86 H new ATOM 670 N MET A 46 3.988 5.431 -3.005 1.00 0.35 N ATOM 671 CA MET A 46 2.869 6.051 -3.706 1.00 0.39 C ATOM 672 C MET A 46 2.526 5.262 -4.933 1.00 0.41 C ATOM 673 O MET A 46 1.378 5.174 -5.313 1.00 0.46 O ATOM 674 CB MET A 46 3.156 7.486 -4.096 1.00 0.46 C ATOM 675 CG MET A 46 3.454 8.380 -2.933 1.00 0.50 C ATOM 676 SD MET A 46 3.522 10.117 -3.398 1.00 0.85 S ATOM 677 CE MET A 46 1.826 10.377 -3.918 1.00 1.73 C ATOM 0 H MET A 46 4.860 5.960 -3.039 1.00 0.35 H new ATOM 0 HA MET A 46 2.026 6.056 -3.016 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.003 7.504 -4.782 1.00 0.46 H new ATOM 0 HB3 MET A 46 2.298 7.884 -4.638 1.00 0.46 H new ATOM 0 HG2 MET A 46 2.690 8.242 -2.168 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.406 8.088 -2.489 1.00 0.50 H new ATOM 0 HE1 MET A 46 1.593 11.441 -3.881 1.00 1.73 H new ATOM 0 HE2 MET A 46 1.698 10.013 -4.937 1.00 1.73 H new ATOM 0 HE3 MET A 46 1.154 9.835 -3.252 1.00 1.73 H new ATOM 687 N GLU A 47 3.537 4.683 -5.529 1.00 0.40 N ATOM 688 CA GLU A 47 3.400 3.842 -6.698 1.00 0.44 C ATOM 689 C GLU A 47 2.532 2.613 -6.359 1.00 0.42 C ATOM 690 O GLU A 47 1.716 2.165 -7.170 1.00 0.50 O ATOM 691 CB GLU A 47 4.802 3.469 -7.139 1.00 0.49 C ATOM 692 CG GLU A 47 4.918 2.630 -8.411 1.00 0.71 C ATOM 693 CD GLU A 47 4.196 3.212 -9.599 1.00 0.88 C ATOM 694 OE1 GLU A 47 4.502 4.358 -10.018 1.00 1.43 O ATOM 695 OE2 GLU A 47 3.338 2.518 -10.180 1.00 1.63 O ATOM 0 H GLU A 47 4.501 4.783 -5.211 1.00 0.40 H new ATOM 0 HA GLU A 47 2.893 4.354 -7.516 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.369 4.388 -7.284 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.281 2.924 -6.326 1.00 0.49 H new ATOM 0 HG2 GLU A 47 5.972 2.513 -8.662 1.00 0.71 H new ATOM 0 HG3 GLU A 47 4.525 1.633 -8.213 1.00 0.71 H new ATOM 702 N THR A 48 2.694 2.119 -5.144 1.00 0.38 N ATOM 703 CA THR A 48 1.877 1.051 -4.610 1.00 0.38 C ATOM 704 C THR A 48 0.437 1.562 -4.446 1.00 0.37 C ATOM 705 O THR A 48 -0.517 0.972 -4.978 1.00 0.41 O ATOM 706 CB THR A 48 2.417 0.630 -3.223 1.00 0.39 C ATOM 707 OG1 THR A 48 3.761 0.166 -3.340 1.00 0.47 O ATOM 708 CG2 THR A 48 1.555 -0.461 -2.601 1.00 0.42 C ATOM 0 H THR A 48 3.406 2.454 -4.495 1.00 0.38 H new ATOM 0 HA THR A 48 1.902 0.198 -5.288 1.00 0.38 H new ATOM 0 HB THR A 48 2.386 1.505 -2.574 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.343 0.911 -3.598 1.00 0.47 H new ATOM 0 HG21 THR A 48 1.961 -0.735 -1.627 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.536 -0.094 -2.479 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.550 -1.336 -3.251 1.00 0.42 H new ATOM 716 N ALA A 49 0.307 2.665 -3.702 1.00 0.35 N ATOM 717 CA ALA A 49 -0.978 3.275 -3.398 1.00 0.38 C ATOM 718 C ALA A 49 -1.777 3.564 -4.661 1.00 0.40 C ATOM 719 O ALA A 49 -2.878 3.058 -4.813 1.00 0.42 O ATOM 720 CB ALA A 49 -0.778 4.550 -2.591 1.00 0.42 C ATOM 0 H ALA A 49 1.101 3.158 -3.294 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.551 2.564 -2.803 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.747 4.997 -2.370 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.266 4.314 -1.658 1.00 0.42 H new ATOM 0 HB3 ALA A 49 -0.177 5.254 -3.166 1.00 0.42 H new ATOM 726 N ALA A 50 -1.179 4.318 -5.582 1.00 0.43 N ATOM 727 CA ALA A 50 -1.824 4.747 -6.832 1.00 0.48 C ATOM 728 C ALA A 50 -2.318 3.570 -7.646 1.00 0.47 C ATOM 729 O ALA A 50 -3.396 3.617 -8.241 1.00 0.51 O ATOM 730 CB ALA A 50 -0.862 5.586 -7.659 1.00 0.58 C ATOM 0 H ALA A 50 -0.221 4.655 -5.484 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.691 5.350 -6.563 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.352 5.897 -8.582 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.566 6.467 -7.090 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.022 4.995 -7.899 1.00 0.58 H new ATOM 736 N ARG A 51 -1.543 2.514 -7.638 1.00 0.46 N ATOM 737 CA ARG A 51 -1.851 1.294 -8.356 1.00 0.51 C ATOM 738 C ARG A 51 -3.148 0.690 -7.825 1.00 0.49 C ATOM 739 O ARG A 51 -4.029 0.282 -8.589 1.00 0.62 O ATOM 740 CB ARG A 51 -0.685 0.341 -8.173 1.00 0.57 C ATOM 741 CG ARG A 51 -0.760 -0.961 -8.923 1.00 0.79 C ATOM 742 CD ARG A 51 0.585 -1.653 -8.857 1.00 0.80 C ATOM 743 NE ARG A 51 1.646 -0.743 -9.336 1.00 1.38 N ATOM 744 CZ ARG A 51 2.632 -1.071 -10.167 1.00 1.81 C ATOM 745 NH1 ARG A 51 2.828 -2.325 -10.512 1.00 1.82 N ATOM 746 NH2 ARG A 51 3.446 -0.132 -10.633 1.00 2.77 N ATOM 0 H ARG A 51 -0.663 2.474 -7.124 1.00 0.46 H new ATOM 0 HA ARG A 51 -1.996 1.494 -9.418 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.227 0.856 -8.474 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.590 0.118 -7.110 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -1.532 -1.599 -8.492 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.039 -0.781 -9.961 1.00 0.79 H new ATOM 0 HD2 ARG A 51 0.794 -1.962 -7.833 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.568 -2.557 -9.465 1.00 0.80 H new ATOM 0 HE ARG A 51 1.620 0.220 -9.001 1.00 1.38 H new ATOM 0 HH11 ARG A 51 2.221 -3.057 -10.142 1.00 1.82 H new ATOM 0 HH12 ARG A 51 3.587 -2.566 -11.150 1.00 1.82 H new ATOM 0 HH21 ARG A 51 3.316 0.840 -10.354 1.00 2.77 H new ATOM 0 HH22 ARG A 51 4.202 -0.383 -11.270 1.00 2.77 H new ATOM 760 N LEU A 52 -3.276 0.691 -6.521 1.00 0.41 N ATOM 761 CA LEU A 52 -4.454 0.176 -5.877 1.00 0.40 C ATOM 762 C LEU A 52 -5.612 1.165 -6.013 1.00 0.37 C ATOM 763 O LEU A 52 -6.764 0.755 -6.216 1.00 0.41 O ATOM 764 CB LEU A 52 -4.163 -0.138 -4.407 1.00 0.39 C ATOM 765 CG LEU A 52 -3.094 -1.212 -4.153 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.823 -1.358 -2.664 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.527 -2.548 -4.747 1.00 0.56 C ATOM 0 H LEU A 52 -2.568 1.048 -5.880 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.746 -0.752 -6.368 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.851 0.782 -3.913 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.091 -0.456 -3.932 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.172 -0.898 -4.641 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -2.063 -2.123 -2.506 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.470 -0.408 -2.264 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.742 -1.648 -2.154 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.758 -3.297 -4.558 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.463 -2.865 -4.287 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.670 -2.439 -5.822 1.00 0.56 H new ATOM 779 N GLU A 53 -5.296 2.467 -5.940 1.00 0.37 N ATOM 780 CA GLU A 53 -6.301 3.522 -6.067 1.00 0.38 C ATOM 781 C GLU A 53 -7.010 3.431 -7.397 1.00 0.40 C ATOM 782 O GLU A 53 -8.223 3.337 -7.444 1.00 0.44 O ATOM 783 CB GLU A 53 -5.724 4.925 -6.003 1.00 0.46 C ATOM 784 CG GLU A 53 -4.933 5.332 -4.793 1.00 0.64 C ATOM 785 CD GLU A 53 -4.416 6.750 -4.972 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.197 7.706 -4.906 1.00 1.52 O ATOM 787 OE2 GLU A 53 -3.200 6.931 -5.158 1.00 2.19 O ATOM 0 H GLU A 53 -4.347 2.811 -5.793 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.972 3.362 -5.223 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -5.083 5.057 -6.875 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.552 5.626 -6.106 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.557 5.272 -3.901 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.099 4.646 -4.645 1.00 0.64 H new ATOM 794 N SER A 54 -6.235 3.461 -8.464 1.00 0.44 N ATOM 795 CA SER A 54 -6.756 3.476 -9.818 1.00 0.51 C ATOM 796 C SER A 54 -7.570 2.219 -10.134 1.00 0.51 C ATOM 797 O SER A 54 -8.575 2.277 -10.848 1.00 0.58 O ATOM 798 CB SER A 54 -5.592 3.606 -10.796 1.00 0.61 C ATOM 799 OG SER A 54 -4.758 4.700 -10.431 1.00 1.18 O ATOM 0 H SER A 54 -5.216 3.476 -8.415 1.00 0.44 H new ATOM 0 HA SER A 54 -7.429 4.328 -9.916 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.011 2.684 -10.804 1.00 0.61 H new ATOM 0 HB3 SER A 54 -5.972 3.752 -11.807 1.00 0.61 H new ATOM 0 HG SER A 54 -4.146 4.421 -9.718 1.00 1.18 H new ATOM 805 N ARG A 55 -7.162 1.099 -9.581 1.00 0.49 N ATOM 806 CA ARG A 55 -7.827 -0.151 -9.862 1.00 0.53 C ATOM 807 C ARG A 55 -9.124 -0.299 -9.052 1.00 0.54 C ATOM 808 O ARG A 55 -10.141 -0.745 -9.577 1.00 0.67 O ATOM 809 CB ARG A 55 -6.872 -1.328 -9.623 1.00 0.60 C ATOM 810 CG ARG A 55 -7.442 -2.693 -9.986 1.00 0.76 C ATOM 811 CD ARG A 55 -6.397 -3.789 -9.823 1.00 0.93 C ATOM 812 NE ARG A 55 -5.246 -3.606 -10.724 1.00 1.46 N ATOM 813 CZ ARG A 55 -4.038 -4.183 -10.576 1.00 2.05 C ATOM 814 NH1 ARG A 55 -3.783 -4.962 -9.524 1.00 2.15 N ATOM 815 NH2 ARG A 55 -3.085 -3.985 -11.485 1.00 2.93 N ATOM 0 H ARG A 55 -6.375 1.029 -8.936 1.00 0.49 H new ATOM 0 HA ARG A 55 -8.113 -0.154 -10.914 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.963 -1.164 -10.201 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.584 -1.337 -8.572 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.302 -2.910 -9.353 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.799 -2.678 -11.016 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -6.048 -3.804 -8.791 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -6.857 -4.758 -10.018 1.00 0.93 H new ATOM 0 HE ARG A 55 -5.375 -2.991 -11.527 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -4.506 -5.125 -8.823 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -2.865 -5.395 -9.420 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -3.269 -3.395 -12.296 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -2.171 -4.423 -11.370 1.00 2.93 H new ATOM 829 N TYR A 56 -9.103 0.105 -7.799 1.00 0.51 N ATOM 830 CA TYR A 56 -10.268 -0.076 -6.944 1.00 0.59 C ATOM 831 C TYR A 56 -11.125 1.181 -6.766 1.00 0.64 C ATOM 832 O TYR A 56 -12.164 1.141 -6.105 1.00 0.81 O ATOM 833 CB TYR A 56 -9.881 -0.722 -5.618 1.00 0.66 C ATOM 834 CG TYR A 56 -9.462 -2.170 -5.778 1.00 0.71 C ATOM 835 CD1 TYR A 56 -8.135 -2.492 -6.021 1.00 0.71 C ATOM 836 CD2 TYR A 56 -10.381 -3.213 -5.674 1.00 0.89 C ATOM 837 CE1 TYR A 56 -7.727 -3.803 -6.159 1.00 0.82 C ATOM 838 CE2 TYR A 56 -9.978 -4.532 -5.807 1.00 0.99 C ATOM 839 CZ TYR A 56 -8.737 -4.840 -6.094 1.00 0.95 C ATOM 840 OH TYR A 56 -8.231 -6.132 -6.184 1.00 1.09 O ATOM 0 H TYR A 56 -8.306 0.556 -7.350 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.924 -0.768 -7.473 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.064 -0.158 -5.168 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.725 -0.665 -4.930 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -7.406 -1.700 -6.104 1.00 0.71 H new ATOM 0 HD2 TYR A 56 -11.421 -2.990 -5.487 1.00 0.89 H new ATOM 0 HE1 TYR A 56 -6.686 -4.049 -6.311 1.00 0.82 H new ATOM 0 HE2 TYR A 56 -10.701 -5.322 -5.671 1.00 0.99 H new ATOM 0 HH TYR A 56 -7.298 -6.140 -5.883 1.00 1.09 H new ATOM 850 N GLY A 57 -10.708 2.270 -7.358 1.00 0.59 N ATOM 851 CA GLY A 57 -11.511 3.477 -7.357 1.00 0.67 C ATOM 852 C GLY A 57 -11.438 4.271 -6.064 1.00 0.66 C ATOM 853 O GLY A 57 -12.482 4.630 -5.488 1.00 0.88 O ATOM 0 H GLY A 57 -9.817 2.351 -7.849 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.190 4.115 -8.181 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.550 3.209 -7.548 1.00 0.67 H new ATOM 857 N VAL A 58 -10.230 4.546 -5.596 1.00 0.49 N ATOM 858 CA VAL A 58 -10.050 5.375 -4.405 1.00 0.47 C ATOM 859 C VAL A 58 -9.055 6.490 -4.646 1.00 0.44 C ATOM 860 O VAL A 58 -8.443 6.569 -5.716 1.00 0.46 O ATOM 861 CB VAL A 58 -9.636 4.594 -3.119 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.669 3.587 -2.760 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.292 3.914 -3.272 1.00 0.64 C ATOM 0 H VAL A 58 -9.363 4.212 -6.016 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.042 5.786 -4.219 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.551 5.328 -2.318 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.360 3.054 -1.861 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.619 4.090 -2.576 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.786 2.878 -3.580 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -8.046 3.383 -2.352 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.335 3.206 -4.099 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.526 4.663 -3.475 1.00 0.64 H new ATOM 873 N SER A 59 -8.904 7.335 -3.666 1.00 0.46 N ATOM 874 CA SER A 59 -7.958 8.409 -3.692 1.00 0.54 C ATOM 875 C SER A 59 -7.185 8.450 -2.373 1.00 0.51 C ATOM 876 O SER A 59 -7.779 8.534 -1.293 1.00 0.66 O ATOM 877 CB SER A 59 -8.681 9.739 -3.920 1.00 0.73 C ATOM 878 OG SER A 59 -9.453 9.699 -5.114 1.00 1.33 O ATOM 0 H SER A 59 -9.451 7.293 -2.806 1.00 0.46 H new ATOM 0 HA SER A 59 -7.256 8.247 -4.510 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.329 9.956 -3.071 1.00 0.73 H new ATOM 0 HB3 SER A 59 -7.953 10.548 -3.980 1.00 0.73 H new ATOM 0 HG SER A 59 -9.907 10.558 -5.239 1.00 1.33 H new ATOM 884 N ILE A 60 -5.896 8.315 -2.466 1.00 0.47 N ATOM 885 CA ILE A 60 -4.997 8.436 -1.346 1.00 0.44 C ATOM 886 C ILE A 60 -4.147 9.671 -1.604 1.00 0.35 C ATOM 887 O ILE A 60 -3.282 9.655 -2.497 1.00 0.37 O ATOM 888 CB ILE A 60 -4.068 7.181 -1.194 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.897 5.888 -1.052 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.100 7.338 -0.009 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.847 5.874 0.131 1.00 0.61 C ATOM 0 H ILE A 60 -5.422 8.112 -3.346 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.570 8.514 -0.422 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.473 7.105 -2.104 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.473 5.739 -1.965 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.215 5.042 -0.964 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.471 6.451 0.067 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.472 8.215 -0.166 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.670 7.459 0.912 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.388 4.928 0.152 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.280 5.988 1.055 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.557 6.696 0.037 1.00 0.61 H new ATOM 903 N PRO A 61 -4.433 10.784 -0.899 1.00 0.38 N ATOM 904 CA PRO A 61 -3.727 12.055 -1.088 1.00 0.40 C ATOM 905 C PRO A 61 -2.210 11.927 -0.953 1.00 0.34 C ATOM 906 O PRO A 61 -1.709 11.135 -0.145 1.00 0.30 O ATOM 907 CB PRO A 61 -4.296 12.957 0.007 1.00 0.52 C ATOM 908 CG PRO A 61 -5.633 12.382 0.297 1.00 0.57 C ATOM 909 CD PRO A 61 -5.484 10.897 0.129 1.00 0.50 C ATOM 0 HA PRO A 61 -3.877 12.444 -2.095 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.662 12.956 0.893 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.372 13.991 -0.329 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.955 12.631 1.308 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.386 12.779 -0.384 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.191 10.413 1.061 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.416 10.432 -0.193 1.00 0.50 H new ATOM 917 N ASP A 62 -1.518 12.736 -1.735 1.00 0.43 N ATOM 918 CA ASP A 62 -0.048 12.777 -1.860 1.00 0.48 C ATOM 919 C ASP A 62 0.590 12.906 -0.475 1.00 0.43 C ATOM 920 O ASP A 62 1.523 12.184 -0.130 1.00 0.47 O ATOM 921 CB ASP A 62 0.307 13.994 -2.743 1.00 0.71 C ATOM 922 CG ASP A 62 1.745 14.067 -3.223 1.00 1.29 C ATOM 923 OD1 ASP A 62 2.608 14.562 -2.463 1.00 2.10 O ATOM 924 OD2 ASP A 62 2.056 13.564 -4.312 1.00 1.64 O ATOM 0 H ASP A 62 -1.976 13.421 -2.335 1.00 0.43 H new ATOM 0 HA ASP A 62 0.331 11.861 -2.314 1.00 0.48 H new ATOM 0 HB2 ASP A 62 -0.347 13.989 -3.615 1.00 0.71 H new ATOM 0 HB3 ASP A 62 0.085 14.902 -2.183 1.00 0.71 H new ATOM 929 N ASP A 63 0.004 13.782 0.324 1.00 0.46 N ATOM 930 CA ASP A 63 0.406 14.031 1.717 1.00 0.55 C ATOM 931 C ASP A 63 0.318 12.742 2.555 1.00 0.46 C ATOM 932 O ASP A 63 1.286 12.318 3.190 1.00 0.52 O ATOM 933 CB ASP A 63 -0.556 15.071 2.304 1.00 0.78 C ATOM 934 CG ASP A 63 -0.270 15.479 3.734 1.00 1.38 C ATOM 935 OD1 ASP A 63 -0.505 14.668 4.646 1.00 2.18 O ATOM 936 OD2 ASP A 63 0.285 16.572 3.966 1.00 1.57 O ATOM 0 H ASP A 63 -0.783 14.358 0.025 1.00 0.46 H new ATOM 0 HA ASP A 63 1.437 14.384 1.739 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -0.529 15.962 1.677 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -1.570 14.675 2.252 1.00 0.78 H new ATOM 941 N VAL A 64 -0.839 12.111 2.491 1.00 0.42 N ATOM 942 CA VAL A 64 -1.165 10.920 3.285 1.00 0.43 C ATOM 943 C VAL A 64 -0.309 9.740 2.851 1.00 0.38 C ATOM 944 O VAL A 64 0.164 8.958 3.682 1.00 0.47 O ATOM 945 CB VAL A 64 -2.646 10.535 3.094 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.040 9.408 4.032 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.554 11.729 3.293 1.00 0.58 C ATOM 0 H VAL A 64 -1.598 12.409 1.878 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.972 11.156 4.331 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.764 10.187 2.068 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.089 9.156 3.877 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.422 8.533 3.829 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.892 9.725 5.064 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.591 11.425 3.152 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.425 12.120 4.302 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -3.301 12.503 2.569 1.00 0.58 H new ATOM 957 N ALA A 65 -0.099 9.624 1.556 1.00 0.31 N ATOM 958 CA ALA A 65 0.708 8.556 0.993 1.00 0.35 C ATOM 959 C ALA A 65 2.171 8.678 1.432 1.00 0.43 C ATOM 960 O ALA A 65 2.933 7.740 1.329 1.00 0.53 O ATOM 961 CB ALA A 65 0.596 8.541 -0.521 1.00 0.40 C ATOM 0 H ALA A 65 -0.482 10.266 0.862 1.00 0.31 H new ATOM 0 HA ALA A 65 0.325 7.609 1.373 1.00 0.35 H new ATOM 0 HB1 ALA A 65 1.208 7.734 -0.923 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.444 8.385 -0.807 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.944 9.494 -0.921 1.00 0.40 H new ATOM 967 N GLY A 66 2.540 9.851 1.916 1.00 0.48 N ATOM 968 CA GLY A 66 3.860 10.050 2.448 1.00 0.61 C ATOM 969 C GLY A 66 3.900 9.809 3.950 1.00 0.63 C ATOM 970 O GLY A 66 4.966 9.771 4.551 1.00 0.88 O ATOM 0 H GLY A 66 1.939 10.674 1.948 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.558 9.376 1.952 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.190 11.066 2.233 1.00 0.61 H new ATOM 974 N ARG A 67 2.735 9.647 4.562 1.00 0.56 N ATOM 975 CA ARG A 67 2.666 9.419 5.999 1.00 0.63 C ATOM 976 C ARG A 67 2.685 7.926 6.320 1.00 0.51 C ATOM 977 O ARG A 67 3.238 7.518 7.337 1.00 0.69 O ATOM 978 CB ARG A 67 1.403 10.022 6.638 1.00 0.84 C ATOM 979 CG ARG A 67 1.361 9.711 8.124 1.00 1.49 C ATOM 980 CD ARG A 67 0.006 9.842 8.756 1.00 2.24 C ATOM 981 NE ARG A 67 0.017 9.178 10.068 1.00 2.85 N ATOM 982 CZ ARG A 67 -1.040 8.989 10.857 1.00 3.81 C ATOM 983 NH1 ARG A 67 -2.234 9.462 10.511 1.00 4.32 N ATOM 984 NH2 ARG A 67 -0.903 8.331 12.003 1.00 4.63 N ATOM 0 H ARG A 67 1.831 9.669 4.090 1.00 0.56 H new ATOM 0 HA ARG A 67 3.544 9.914 6.415 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.390 11.101 6.485 1.00 0.84 H new ATOM 0 HB3 ARG A 67 0.514 9.621 6.151 1.00 0.84 H new ATOM 0 HG2 ARG A 67 1.722 8.694 8.278 1.00 1.49 H new ATOM 0 HG3 ARG A 67 2.053 10.377 8.640 1.00 1.49 H new ATOM 0 HD2 ARG A 67 -0.255 10.894 8.870 1.00 2.24 H new ATOM 0 HD3 ARG A 67 -0.752 9.393 8.114 1.00 2.24 H new ATOM 0 HE ARG A 67 0.915 8.831 10.405 1.00 2.85 H new ATOM 0 HH11 ARG A 67 -2.346 9.974 9.636 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -3.038 9.313 11.121 1.00 4.32 H new ATOM 0 HH21 ARG A 67 0.011 7.971 12.278 1.00 4.63 H new ATOM 0 HH22 ARG A 67 -1.712 8.186 12.608 1.00 4.63 H new ATOM 998 N VAL A 68 2.042 7.140 5.467 1.00 0.39 N ATOM 999 CA VAL A 68 1.888 5.693 5.671 1.00 0.37 C ATOM 1000 C VAL A 68 3.228 4.974 5.862 1.00 0.38 C ATOM 1001 O VAL A 68 3.976 4.724 4.921 1.00 0.58 O ATOM 1002 CB VAL A 68 1.009 5.037 4.562 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.412 5.515 4.714 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.492 5.379 3.162 1.00 0.42 C ATOM 0 H VAL A 68 1.609 7.482 4.609 1.00 0.39 H new ATOM 0 HA VAL A 68 1.350 5.570 6.611 1.00 0.37 H new ATOM 0 HB VAL A 68 1.078 3.956 4.685 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.033 5.061 3.942 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.788 5.231 5.697 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.444 6.600 4.613 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.847 4.898 2.427 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.461 6.459 3.020 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.515 5.025 3.033 1.00 0.42 H new ATOM 1014 N ASP A 69 3.529 4.714 7.108 1.00 0.43 N ATOM 1015 CA ASP A 69 4.787 4.134 7.528 1.00 0.52 C ATOM 1016 C ASP A 69 4.671 2.633 7.520 1.00 0.35 C ATOM 1017 O ASP A 69 5.647 1.913 7.296 1.00 0.33 O ATOM 1018 CB ASP A 69 5.128 4.624 8.939 1.00 0.81 C ATOM 1019 CG ASP A 69 6.486 4.175 9.423 1.00 1.27 C ATOM 1020 OD1 ASP A 69 7.469 4.852 9.128 1.00 1.49 O ATOM 1021 OD2 ASP A 69 6.572 3.106 10.081 1.00 2.03 O ATOM 0 H ASP A 69 2.892 4.903 7.882 1.00 0.43 H new ATOM 0 HA ASP A 69 5.579 4.437 6.843 1.00 0.52 H new ATOM 0 HB2 ASP A 69 5.087 5.713 8.956 1.00 0.81 H new ATOM 0 HB3 ASP A 69 4.367 4.266 9.633 1.00 0.81 H new ATOM 1026 N THR A 70 3.472 2.155 7.747 1.00 0.32 N ATOM 1027 CA THR A 70 3.216 0.742 7.735 1.00 0.27 C ATOM 1028 C THR A 70 2.165 0.397 6.686 1.00 0.25 C ATOM 1029 O THR A 70 1.332 1.256 6.314 1.00 0.28 O ATOM 1030 CB THR A 70 2.750 0.245 9.120 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.605 0.995 9.554 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.855 0.390 10.134 1.00 0.41 C ATOM 0 H THR A 70 2.654 2.732 7.943 1.00 0.32 H new ATOM 0 HA THR A 70 4.151 0.241 7.485 1.00 0.27 H new ATOM 0 HB THR A 70 2.484 -0.808 9.033 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.316 0.671 10.433 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.508 0.035 11.104 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.717 -0.198 9.819 1.00 0.41 H new ATOM 0 HG23 THR A 70 4.141 1.439 10.213 1.00 0.41 H new ATOM 1040 N PRO A 71 2.189 -0.851 6.159 1.00 0.26 N ATOM 1041 CA PRO A 71 1.190 -1.329 5.204 1.00 0.27 C ATOM 1042 C PRO A 71 -0.205 -1.275 5.816 1.00 0.25 C ATOM 1043 O PRO A 71 -1.195 -1.091 5.107 1.00 0.27 O ATOM 1044 CB PRO A 71 1.612 -2.778 4.938 1.00 0.33 C ATOM 1045 CG PRO A 71 3.059 -2.799 5.254 1.00 0.37 C ATOM 1046 CD PRO A 71 3.220 -1.874 6.418 1.00 0.31 C ATOM 0 HA PRO A 71 1.145 -0.728 4.296 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.057 -3.476 5.565 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.426 -3.063 3.902 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.393 -3.806 5.502 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.653 -2.467 4.402 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.056 -2.384 7.367 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.220 -1.442 6.457 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.250 -1.407 7.156 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.468 -1.299 7.952 1.00 0.28 C ATOM 1056 C ARG A 72 -2.201 -0.016 7.607 1.00 0.27 C ATOM 1057 O ARG A 72 -3.384 -0.038 7.275 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.099 -1.266 9.448 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.276 -1.012 10.396 1.00 0.80 C ATOM 1060 CD ARG A 72 -3.256 -2.168 10.410 1.00 1.03 C ATOM 1061 NE ARG A 72 -2.645 -3.390 10.943 1.00 1.35 N ATOM 1062 CZ ARG A 72 -3.149 -4.624 10.813 1.00 2.07 C ATOM 1063 NH1 ARG A 72 -4.299 -4.815 10.162 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -2.515 -5.654 11.361 1.00 2.59 N ATOM 0 H ARG A 72 0.580 -1.595 7.717 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.107 -2.156 7.738 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.635 -2.216 9.714 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.350 -0.490 9.606 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -1.899 -0.845 11.405 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -2.794 -0.102 10.094 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -4.124 -1.902 11.013 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -3.616 -2.353 9.398 1.00 1.03 H new ATOM 0 HE ARG A 72 -1.767 -3.292 11.453 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -4.797 -4.020 9.762 1.00 2.71 H new ATOM 0 HH12 ARG A 72 -4.680 -5.756 10.065 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -1.649 -5.503 11.878 1.00 2.59 H new ATOM 0 HH22 ARG A 72 -2.894 -6.596 11.265 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.468 1.080 7.641 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.021 2.395 7.419 1.00 0.28 C ATOM 1080 C GLU A 73 -2.576 2.547 6.005 1.00 0.25 C ATOM 1081 O GLU A 73 -3.738 2.930 5.838 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.971 3.460 7.718 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.474 3.428 9.142 1.00 0.46 C ATOM 1084 CD GLU A 73 0.510 4.519 9.439 1.00 1.12 C ATOM 1085 OE1 GLU A 73 1.665 4.426 8.997 1.00 1.97 O ATOM 1086 OE2 GLU A 73 0.160 5.467 10.173 1.00 1.36 O ATOM 0 H GLU A 73 -0.465 1.079 7.825 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.860 2.529 8.102 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.126 3.326 7.043 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.392 4.444 7.510 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -1.323 3.516 9.820 1.00 0.46 H new ATOM 0 HG3 GLU A 73 -0.008 2.462 9.338 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.762 2.188 5.003 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.137 2.325 3.579 1.00 0.25 C ATOM 1095 C LEU A 74 -3.378 1.472 3.301 1.00 0.25 C ATOM 1096 O LEU A 74 -4.352 1.932 2.685 1.00 0.26 O ATOM 1097 CB LEU A 74 -0.972 1.844 2.677 1.00 0.28 C ATOM 1098 CG LEU A 74 -0.821 2.489 1.271 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.414 1.943 0.578 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.044 2.259 0.390 1.00 0.88 C ATOM 0 H LEU A 74 -0.831 1.797 5.149 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.349 3.372 3.362 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.041 2.006 3.220 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.078 0.768 2.541 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.722 3.564 1.422 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.511 2.401 -0.406 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.297 2.173 1.174 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.322 0.862 0.468 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -1.887 2.730 -0.581 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.198 1.189 0.254 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -2.923 2.694 0.866 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.338 0.242 3.785 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.415 -0.705 3.603 1.00 0.29 C ATOM 1114 C LEU A 75 -5.693 -0.171 4.226 1.00 0.29 C ATOM 1115 O LEU A 75 -6.741 -0.155 3.581 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.039 -2.052 4.237 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.045 -3.198 4.093 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -5.254 -3.557 2.630 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -4.573 -4.409 4.879 1.00 0.45 C ATOM 0 H LEU A 75 -2.550 -0.126 4.318 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.582 -0.851 2.536 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.093 -2.377 3.804 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.864 -1.888 5.300 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.002 -2.869 4.497 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -5.972 -4.373 2.555 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -5.634 -2.688 2.093 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -4.305 -3.867 2.192 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.295 -5.218 4.770 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -3.604 -4.734 4.500 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.480 -4.145 5.933 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.576 0.338 5.443 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.722 0.838 6.204 1.00 0.32 C ATOM 1133 C ASP A 76 -7.364 2.015 5.501 1.00 0.29 C ATOM 1134 O ASP A 76 -8.598 2.114 5.429 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.310 1.226 7.626 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.454 1.798 8.425 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -8.280 1.014 8.946 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.532 3.021 8.567 1.00 0.54 O ATOM 0 H ASP A 76 -4.686 0.418 5.935 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.455 0.034 6.268 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.917 0.348 8.139 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.503 1.957 7.580 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.526 2.877 4.947 1.00 0.24 N ATOM 1144 CA LEU A 77 -6.974 4.036 4.185 1.00 0.24 C ATOM 1145 C LEU A 77 -7.900 3.604 3.066 1.00 0.24 C ATOM 1146 O LEU A 77 -9.031 4.086 2.949 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.787 4.754 3.565 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.803 5.433 4.496 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.664 6.001 3.681 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.487 6.534 5.297 1.00 0.44 C ATOM 0 H LEU A 77 -5.512 2.794 5.012 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.498 4.703 4.870 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.235 4.031 2.965 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.173 5.508 2.879 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.415 4.700 5.203 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -2.951 6.491 4.344 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.164 5.195 3.143 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.054 6.726 2.967 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.761 7.007 5.958 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -5.897 7.279 4.615 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.293 6.104 5.891 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.439 2.649 2.280 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.204 2.182 1.160 1.00 0.25 C ATOM 1164 C ILE A 78 -9.391 1.380 1.637 1.00 0.29 C ATOM 1165 O ILE A 78 -10.457 1.481 1.078 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.368 1.349 0.165 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.195 2.170 -0.356 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.232 0.879 -1.002 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.436 1.474 -1.446 1.00 0.32 C ATOM 0 H ILE A 78 -6.538 2.187 2.404 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.547 3.067 0.623 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.984 0.474 0.690 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.564 3.125 -0.729 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.517 2.390 0.469 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.624 0.294 -1.692 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -9.048 0.263 -0.625 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.641 1.744 -1.523 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.613 2.107 -1.777 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.040 0.531 -1.069 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.103 1.278 -2.285 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.207 0.607 2.698 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.301 -0.185 3.262 1.00 0.41 C ATOM 1183 C ASN A 79 -11.466 0.700 3.647 1.00 0.41 C ATOM 1184 O ASN A 79 -12.605 0.392 3.323 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.863 -1.054 4.463 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.155 -2.362 4.083 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -9.293 -3.368 4.761 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -8.372 -2.359 3.039 1.00 0.71 N ATOM 0 H ASN A 79 -8.317 0.509 3.186 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.618 -0.871 2.476 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.197 -0.467 5.095 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.742 -1.293 5.061 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -7.865 -3.205 2.779 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -8.267 -1.511 2.483 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.159 1.825 4.275 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.177 2.775 4.675 1.00 0.45 C ATOM 1197 C GLY A 80 -12.838 3.444 3.489 1.00 0.43 C ATOM 1198 O GLY A 80 -14.060 3.527 3.418 1.00 0.55 O ATOM 0 H GLY A 80 -10.207 2.100 4.518 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -12.934 2.264 5.269 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.730 3.535 5.315 1.00 0.45 H new ATOM 1202 N ALA A 81 -12.029 3.857 2.527 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.519 4.546 1.340 1.00 0.36 C ATOM 1204 C ALA A 81 -13.379 3.610 0.502 1.00 0.34 C ATOM 1205 O ALA A 81 -14.462 3.983 0.021 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.348 5.076 0.528 1.00 0.38 C ATOM 0 H ALA A 81 -11.018 3.726 2.545 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.137 5.389 1.648 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.722 5.590 -0.358 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.770 5.773 1.135 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.711 4.246 0.224 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.907 2.379 0.364 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.625 1.346 -0.346 1.00 0.31 C ATOM 1214 C LEU A 82 -14.930 1.009 0.366 1.00 0.40 C ATOM 1215 O LEU A 82 -15.933 0.744 -0.270 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.781 0.073 -0.497 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.590 0.087 -1.479 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.978 -1.294 -1.548 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.048 0.506 -2.856 1.00 0.41 C ATOM 0 H LEU A 82 -12.011 2.074 0.745 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.846 1.734 -1.341 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.394 -0.186 0.489 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.449 -0.733 -0.799 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.848 0.802 -1.123 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.137 -1.285 -2.241 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.629 -1.587 -0.558 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.726 -2.007 -1.895 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.197 0.511 -3.537 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.799 -0.196 -3.219 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.479 1.506 -2.807 1.00 0.41 H new ATOM 1231 N ALA A 83 -14.911 1.034 1.689 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.103 0.747 2.477 1.00 0.56 C ATOM 1233 C ALA A 83 -17.168 1.807 2.244 1.00 0.67 C ATOM 1234 O ALA A 83 -18.354 1.503 2.160 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.764 0.651 3.950 1.00 0.67 C ATOM 0 H ALA A 83 -14.082 1.250 2.243 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.499 -0.216 2.154 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.669 0.436 4.518 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.040 -0.149 4.105 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.339 1.596 4.288 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.730 3.048 2.074 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.640 4.159 1.836 1.00 1.04 C ATOM 1243 C GLU A 84 -18.100 4.215 0.376 1.00 1.08 C ATOM 1244 O GLU A 84 -18.762 5.164 -0.046 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.015 5.483 2.248 1.00 1.29 C ATOM 1246 CG GLU A 84 -16.617 5.538 3.706 1.00 1.69 C ATOM 1247 CD GLU A 84 -16.189 6.910 4.137 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -14.982 7.252 4.038 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -17.045 7.678 4.612 1.00 2.44 O ATOM 0 H GLU A 84 -15.745 3.310 2.097 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.520 3.987 2.456 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.134 5.666 1.633 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -17.721 6.288 2.042 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -17.457 5.214 4.320 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -15.803 4.835 3.883 1.00 1.69 H new ATOM 1256 N ALA A 85 -17.726 3.214 -0.398 1.00 1.08 N ATOM 1257 CA ALA A 85 -18.188 3.095 -1.767 1.00 1.26 C ATOM 1258 C ALA A 85 -19.473 2.279 -1.791 1.00 1.86 C ATOM 1259 O ALA A 85 -20.179 2.228 -2.801 1.00 2.41 O ATOM 1260 CB ALA A 85 -17.126 2.442 -2.642 1.00 1.50 C ATOM 0 H ALA A 85 -17.099 2.467 -0.099 1.00 1.08 H new ATOM 0 HA ALA A 85 -18.382 4.091 -2.166 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -17.495 2.363 -3.665 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -16.220 3.048 -2.629 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -16.901 1.446 -2.260 1.00 1.50 H new ATOM 1266 N ALA A 86 -19.757 1.647 -0.667 1.00 2.51 N ATOM 1267 CA ALA A 86 -20.941 0.853 -0.507 1.00 3.40 C ATOM 1268 C ALA A 86 -22.077 1.754 -0.080 1.00 3.97 C ATOM 1269 O ALA A 86 -22.920 2.097 -0.924 1.00 4.31 O ATOM 1270 CB ALA A 86 -20.717 -0.256 0.513 1.00 4.16 C ATOM 1271 OXT ALA A 86 -22.095 2.192 1.086 1.00 4.46 O ATOM 0 H ALA A 86 -19.162 1.676 0.161 1.00 2.51 H new ATOM 0 HA ALA A 86 -21.190 0.377 -1.456 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -21.629 -0.844 0.617 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -19.905 -0.901 0.177 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -20.457 0.183 1.476 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 8.841 10.336 -1.134 1.00 1.21 P HETATM 1279 O26 SXM A 87 8.531 9.940 -2.536 1.00 1.74 O HETATM 1280 O23 SXM A 87 10.064 11.156 -0.899 1.00 1.80 O HETATM 1281 O27 SXM A 87 7.611 11.083 -0.505 1.00 1.38 O HETATM 1282 C28 SXM A 87 7.196 12.342 -1.128 1.00 1.45 C HETATM 1283 C29 SXM A 87 5.987 12.978 -0.413 1.00 1.80 C HETATM 1284 C30 SXM A 87 4.838 12.001 -0.522 1.00 2.11 C HETATM 1285 C31 SXM A 87 6.288 13.245 1.069 1.00 2.36 C HETATM 1286 C32 SXM A 87 5.594 14.332 -1.137 1.00 2.39 C HETATM 1287 O33 SXM A 87 5.091 14.062 -2.458 1.00 2.90 O HETATM 1288 C34 SXM A 87 6.801 15.272 -1.286 1.00 3.07 C HETATM 1289 O35 SXM A 87 7.484 15.671 -0.321 1.00 3.59 O HETATM 1290 N36 SXM A 87 7.044 15.622 -2.520 1.00 3.60 N HETATM 1291 C37 SXM A 87 8.133 16.495 -2.918 1.00 4.62 C HETATM 1292 C38 SXM A 87 8.443 16.446 -4.410 1.00 5.30 C HETATM 1293 C39 SXM A 87 9.858 16.933 -4.759 1.00 5.85 C HETATM 1294 O40 SXM A 87 10.182 17.174 -5.931 1.00 6.03 O HETATM 1295 N41 SXM A 87 10.689 17.074 -3.726 1.00 6.44 N HETATM 1296 C42 SXM A 87 12.074 17.515 -3.830 1.00 7.23 C HETATM 1297 C43 SXM A 87 12.574 18.056 -2.501 1.00 7.98 C HETATM 1298 S1 SXM A 87 11.725 19.520 -2.140 1.00 8.65 S HETATM 1299 C1 SXM A 87 12.434 20.547 -3.360 1.00 9.38 C HETATM 1300 O1 SXM A 87 13.575 20.338 -3.886 1.00 9.42 O HETATM 1301 C2 SXM A 87 11.557 21.733 -3.777 1.00 10.27 C HETATM 1302 C3 SXM A 87 11.891 23.098 -3.154 1.00 10.74 C HETATM 1303 O3A SXM A 87 12.729 23.185 -2.224 1.00 10.77 O HETATM 1304 O3B SXM A 87 11.306 24.118 -3.595 1.00 11.31 O HETATM 0 HO3B SXM A 87 11.614 24.909 -3.105 1.00 11.31 H new HETATM 0 HO33 SXM A 87 4.273 14.581 -2.609 1.00 2.90 H new HETATM 0 HN41 SXM A 87 10.330 16.858 -2.796 1.00 6.44 H new HETATM 0 HN36 SXM A 87 6.430 15.259 -3.250 1.00 3.60 H new HETATM 0 H43A SXM A 87 12.414 17.322 -1.711 1.00 7.98 H new HETATM 0 H42A SXM A 87 12.702 16.682 -4.147 1.00 7.23 H new HETATM 0 H38A SXM A 87 8.322 15.422 -4.765 1.00 5.30 H new HETATM 0 H37A SXM A 87 7.886 17.520 -2.641 1.00 4.62 H new HETATM 0 H31B SXM A 87 6.528 12.305 1.567 1.00 2.36 H new HETATM 0 H31A SXM A 87 7.135 13.926 1.151 1.00 2.36 H new HETATM 0 H30B SXM A 87 4.611 11.822 -1.573 1.00 2.11 H new HETATM 0 H30A SXM A 87 5.114 11.060 -0.045 1.00 2.11 H new HETATM 0 H28A SXM A 87 8.031 13.042 -1.118 1.00 1.45 H new HETATM 0 H43 SXM A 87 13.647 18.244 -2.549 1.00 7.98 H new HETATM 0 H42 SXM A 87 12.157 18.287 -4.595 1.00 7.23 H new HETATM 0 H38 SXM A 87 7.715 17.057 -4.944 1.00 5.30 H new HETATM 0 H37 SXM A 87 9.029 16.221 -2.360 1.00 4.62 H new HETATM 0 H32 SXM A 87 4.835 14.810 -0.517 1.00 2.39 H new HETATM 0 H31 SXM A 87 5.415 13.693 1.543 1.00 2.36 H new HETATM 0 H30 SXM A 87 3.960 12.415 -0.026 1.00 2.11 H new HETATM 0 H2A SXM A 87 11.613 21.832 -4.861 1.00 10.27 H new HETATM 0 H28 SXM A 87 6.944 12.162 -2.173 1.00 1.45 H new HETATM 0 H2 SXM A 87 10.522 21.492 -3.532 1.00 10.27 H new