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 46 MET CE :methyl -155:sc= 0 (180deg=-0.726) USER MOD Set 1.2: A 87 SXM O33 : rot -43:sc= 1.12 USER MOD Set 2.1: A 17 SER OG : rot -73:sc= 2.9 USER MOD Set 2.2: A 40 TYR OH : rot 28:sc= -1.1! USER MOD Set 2.3: A 48 THR OG1 : rot -69:sc= 1.02 USER MOD Single : A 1 MET CE :methyl 161:sc= -0.133 (180deg=-0.644) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -91:sc= 1.82 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 USER MOD Single : A 27 SER OG : rot 35:sc= 0.0297 USER MOD Single : A 54 SER OG : rot 82:sc= 0.88 USER MOD Single : A 56 TYR OH : rot 41:sc= 1.21 USER MOD Single : A 59 SER OG : rot 38:sc= 0.0292 USER MOD Single : A 70 THR OG1 : rot -111:sc= -1.67! USER MOD Single : A 79 ASN : amide:sc= -1.57 X(o=-1.6,f=-1.3) USER MOD Single : A 87 SXM O3B : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.057 -6.420 3.381 1.00 5.03 N ATOM 2 CA MET A 1 -19.583 -5.189 4.015 1.00 4.76 C ATOM 3 C MET A 1 -19.091 -4.206 2.964 1.00 3.89 C ATOM 4 O MET A 1 -19.734 -3.182 2.708 1.00 4.03 O ATOM 5 CB MET A 1 -18.477 -5.488 5.040 1.00 5.45 C ATOM 6 CG MET A 1 -17.926 -4.260 5.746 1.00 5.99 C ATOM 7 SD MET A 1 -19.190 -3.357 6.655 1.00 6.77 S ATOM 8 CE MET A 1 -19.737 -4.614 7.816 1.00 7.41 C ATOM 0 H1 MET A 1 -20.390 -7.081 4.112 1.00 5.03 H new ATOM 0 H2 MET A 1 -20.840 -6.198 2.733 1.00 5.03 H new ATOM 0 H3 MET A 1 -19.279 -6.857 2.847 1.00 5.03 H new ATOM 0 HA MET A 1 -20.420 -4.736 4.547 1.00 4.76 H new ATOM 0 HB2 MET A 1 -18.869 -6.177 5.788 1.00 5.45 H new ATOM 0 HB3 MET A 1 -17.658 -5.999 4.534 1.00 5.45 H new ATOM 0 HG2 MET A 1 -17.137 -4.565 6.434 1.00 5.99 H new ATOM 0 HG3 MET A 1 -17.470 -3.597 5.011 1.00 5.99 H new ATOM 0 HE1 MET A 1 -20.255 -4.139 8.649 1.00 7.41 H new ATOM 0 HE2 MET A 1 -20.415 -5.303 7.313 1.00 7.41 H new ATOM 0 HE3 MET A 1 -18.873 -5.163 8.191 1.00 7.41 H new ATOM 20 N ALA A 2 -17.959 -4.524 2.350 1.00 3.31 N ATOM 21 CA ALA A 2 -17.356 -3.705 1.321 1.00 2.65 C ATOM 22 C ALA A 2 -16.243 -4.489 0.679 1.00 1.95 C ATOM 23 O ALA A 2 -15.504 -5.188 1.375 1.00 2.26 O ATOM 24 CB ALA A 2 -16.798 -2.410 1.907 1.00 3.04 C ATOM 0 H ALA A 2 -17.431 -5.371 2.560 1.00 3.31 H new ATOM 0 HA ALA A 2 -18.115 -3.442 0.584 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -16.351 -1.814 1.112 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -17.604 -1.845 2.374 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.040 -2.646 2.654 1.00 3.04 H new ATOM 30 N THR A 3 -16.143 -4.424 -0.611 1.00 1.57 N ATOM 31 CA THR A 3 -15.078 -5.080 -1.318 1.00 1.53 C ATOM 32 C THR A 3 -13.780 -4.314 -1.040 1.00 1.16 C ATOM 33 O THR A 3 -13.613 -3.185 -1.508 1.00 1.58 O ATOM 34 CB THR A 3 -15.385 -5.017 -2.801 1.00 2.24 C ATOM 35 OG1 THR A 3 -16.766 -5.386 -3.025 1.00 2.68 O ATOM 36 CG2 THR A 3 -14.483 -5.949 -3.590 1.00 3.11 C ATOM 0 H THR A 3 -16.795 -3.916 -1.208 1.00 1.57 H new ATOM 0 HA THR A 3 -14.977 -6.118 -1.001 1.00 1.53 H new ATOM 0 HB THR A 3 -15.208 -3.997 -3.141 1.00 2.24 H new ATOM 0 HG1 THR A 3 -16.965 -5.343 -3.984 1.00 2.68 H new ATOM 0 HG21 THR A 3 -14.728 -5.881 -4.650 1.00 3.11 H new ATOM 0 HG22 THR A 3 -13.442 -5.662 -3.439 1.00 3.11 H new ATOM 0 HG23 THR A 3 -14.631 -6.974 -3.248 1.00 3.11 H new ATOM 44 N LEU A 4 -12.918 -4.891 -0.221 1.00 1.02 N ATOM 45 CA LEU A 4 -11.676 -4.246 0.177 1.00 0.75 C ATOM 46 C LEU A 4 -10.496 -4.966 -0.439 1.00 0.71 C ATOM 47 O LEU A 4 -10.664 -5.978 -1.111 1.00 0.97 O ATOM 48 CB LEU A 4 -11.523 -4.279 1.709 1.00 0.70 C ATOM 49 CG LEU A 4 -12.682 -3.715 2.522 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.408 -3.822 4.009 1.00 1.20 C ATOM 51 CD2 LEU A 4 -12.990 -2.282 2.128 1.00 1.38 C ATOM 0 H LEU A 4 -13.057 -5.816 0.186 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.704 -3.213 -0.168 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.365 -5.314 2.014 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.621 -3.727 1.973 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.563 -4.316 2.298 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.251 -3.412 4.565 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.270 -4.869 4.279 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.506 -3.262 4.254 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.821 -1.911 2.727 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -12.112 -1.660 2.301 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.258 -2.245 1.072 1.00 1.38 H new ATOM 63 N LEU A 5 -9.315 -4.446 -0.216 1.00 0.58 N ATOM 64 CA LEU A 5 -8.113 -5.113 -0.649 1.00 0.50 C ATOM 65 C LEU A 5 -7.784 -6.189 0.342 1.00 0.43 C ATOM 66 O LEU A 5 -7.964 -5.988 1.550 1.00 0.50 O ATOM 67 CB LEU A 5 -6.925 -4.144 -0.723 1.00 0.47 C ATOM 68 CG LEU A 5 -6.971 -3.074 -1.778 1.00 0.53 C ATOM 69 CD1 LEU A 5 -5.715 -2.245 -1.699 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.087 -3.697 -3.133 1.00 0.97 C ATOM 0 H LEU A 5 -9.160 -3.560 0.265 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.287 -5.523 -1.644 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.827 -3.657 0.247 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.020 -4.731 -0.878 1.00 0.47 H new ATOM 0 HG LEU A 5 -7.839 -2.436 -1.611 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -5.744 -1.467 -2.462 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -5.645 -1.784 -0.714 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -4.847 -2.883 -1.864 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.120 -2.915 -3.891 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.226 -4.341 -3.312 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -8.000 -4.290 -3.184 1.00 0.97 H new ATOM 82 N THR A 6 -7.334 -7.315 -0.126 1.00 0.40 N ATOM 83 CA THR A 6 -6.899 -8.338 0.781 1.00 0.44 C ATOM 84 C THR A 6 -5.464 -8.019 1.202 1.00 0.46 C ATOM 85 O THR A 6 -4.895 -6.989 0.769 1.00 0.49 O ATOM 86 CB THR A 6 -6.954 -9.742 0.134 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.108 -9.759 -1.026 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.377 -10.091 -0.280 1.00 0.56 C ATOM 0 H THR A 6 -7.258 -7.548 -1.116 1.00 0.40 H new ATOM 0 HA THR A 6 -7.566 -8.354 1.643 1.00 0.44 H new ATOM 0 HB THR A 6 -6.612 -10.477 0.863 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.630 -9.503 -1.815 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.391 -11.083 -0.733 1.00 0.56 H new ATOM 0 HG22 THR A 6 -9.024 -10.083 0.598 1.00 0.56 H new ATOM 0 HG23 THR A 6 -8.736 -9.357 -1.002 1.00 0.56 H new ATOM 96 N THR A 7 -4.847 -8.881 1.956 1.00 0.49 N ATOM 97 CA THR A 7 -3.486 -8.669 2.317 1.00 0.51 C ATOM 98 C THR A 7 -2.626 -9.101 1.124 1.00 0.46 C ATOM 99 O THR A 7 -1.519 -8.621 0.931 1.00 0.47 O ATOM 100 CB THR A 7 -3.111 -9.484 3.573 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.147 -9.331 4.567 1.00 1.09 O ATOM 102 CG2 THR A 7 -1.795 -8.987 4.154 1.00 0.92 C ATOM 0 H THR A 7 -5.267 -9.732 2.329 1.00 0.49 H new ATOM 0 HA THR A 7 -3.320 -7.619 2.556 1.00 0.51 H new ATOM 0 HB THR A 7 -3.006 -10.532 3.293 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.913 -9.849 5.366 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.544 -9.572 5.039 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.005 -9.096 3.411 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.892 -7.937 4.429 1.00 0.92 H new ATOM 110 N ASP A 8 -3.214 -9.946 0.279 1.00 0.51 N ATOM 111 CA ASP A 8 -2.552 -10.454 -0.907 1.00 0.54 C ATOM 112 C ASP A 8 -2.493 -9.381 -1.975 1.00 0.50 C ATOM 113 O ASP A 8 -1.447 -9.189 -2.607 1.00 0.52 O ATOM 114 CB ASP A 8 -3.265 -11.683 -1.447 1.00 0.69 C ATOM 115 CG ASP A 8 -2.511 -12.322 -2.582 1.00 1.24 C ATOM 116 OD1 ASP A 8 -1.557 -13.074 -2.346 1.00 1.37 O ATOM 117 OD2 ASP A 8 -2.838 -12.045 -3.735 1.00 2.13 O ATOM 0 H ASP A 8 -4.165 -10.294 0.403 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.537 -10.740 -0.630 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -3.394 -12.409 -0.644 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -4.262 -11.403 -1.787 1.00 0.69 H new ATOM 122 N ASP A 9 -3.622 -8.666 -2.161 1.00 0.50 N ATOM 123 CA ASP A 9 -3.688 -7.526 -3.115 1.00 0.55 C ATOM 124 C ASP A 9 -2.623 -6.526 -2.769 1.00 0.47 C ATOM 125 O ASP A 9 -1.850 -6.086 -3.620 1.00 0.49 O ATOM 126 CB ASP A 9 -5.046 -6.783 -3.074 1.00 0.69 C ATOM 127 CG ASP A 9 -6.210 -7.525 -3.679 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.476 -7.367 -4.885 1.00 1.94 O ATOM 129 OD2 ASP A 9 -6.912 -8.257 -2.945 1.00 1.24 O ATOM 0 H ASP A 9 -4.497 -8.851 -1.670 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.551 -7.947 -4.111 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.284 -6.554 -2.035 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -4.935 -5.831 -3.593 1.00 0.69 H new ATOM 134 N LEU A 10 -2.577 -6.198 -1.490 1.00 0.43 N ATOM 135 CA LEU A 10 -1.624 -5.259 -0.956 1.00 0.41 C ATOM 136 C LEU A 10 -0.202 -5.787 -1.166 1.00 0.37 C ATOM 137 O LEU A 10 0.648 -5.089 -1.706 1.00 0.42 O ATOM 138 CB LEU A 10 -1.908 -5.047 0.540 1.00 0.44 C ATOM 139 CG LEU A 10 -1.082 -3.976 1.257 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.367 -2.604 0.681 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.371 -3.997 2.746 1.00 0.79 C ATOM 0 H LEU A 10 -3.210 -6.584 -0.790 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.716 -4.304 -1.473 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -2.962 -4.794 0.653 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.751 -5.996 1.053 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.026 -4.197 1.104 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.770 -1.858 1.205 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.112 -2.594 -0.379 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.425 -2.371 0.802 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.777 -3.230 3.243 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.430 -3.801 2.914 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.114 -4.975 3.153 1.00 0.79 H new ATOM 153 N ARG A 11 0.012 -7.047 -0.783 1.00 0.36 N ATOM 154 CA ARG A 11 1.309 -7.716 -0.887 1.00 0.37 C ATOM 155 C ARG A 11 1.889 -7.625 -2.282 1.00 0.37 C ATOM 156 O ARG A 11 2.979 -7.113 -2.453 1.00 0.37 O ATOM 157 CB ARG A 11 1.212 -9.193 -0.471 1.00 0.40 C ATOM 158 CG ARG A 11 2.535 -9.941 -0.546 1.00 0.50 C ATOM 159 CD ARG A 11 2.396 -11.400 -0.137 1.00 0.59 C ATOM 160 NE ARG A 11 1.461 -12.158 -0.996 1.00 0.96 N ATOM 161 CZ ARG A 11 1.771 -13.312 -1.618 1.00 1.40 C ATOM 162 NH1 ARG A 11 3.033 -13.701 -1.722 1.00 1.74 N ATOM 163 NH2 ARG A 11 0.830 -14.006 -2.217 1.00 2.00 N ATOM 0 H ARG A 11 -0.719 -7.638 -0.387 1.00 0.36 H new ATOM 0 HA ARG A 11 1.977 -7.193 -0.203 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.831 -9.249 0.549 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.485 -9.694 -1.111 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.924 -9.886 -1.563 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.264 -9.452 0.101 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.376 -11.875 -0.170 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.052 -11.450 0.896 1.00 0.59 H new ATOM 0 HE ARG A 11 0.521 -11.783 -1.126 1.00 0.96 H new ATOM 0 HH11 ARG A 11 3.778 -13.125 -1.330 1.00 1.74 H new ATOM 0 HH12 ARG A 11 3.260 -14.576 -2.194 1.00 1.74 H new ATOM 0 HH21 ARG A 11 -0.133 -13.671 -2.211 1.00 2.00 H new ATOM 0 HH22 ARG A 11 1.063 -14.880 -2.689 1.00 2.00 H new ATOM 177 N ARG A 12 1.143 -8.086 -3.275 1.00 0.39 N ATOM 178 CA ARG A 12 1.658 -8.140 -4.643 1.00 0.42 C ATOM 179 C ARG A 12 1.977 -6.773 -5.213 1.00 0.42 C ATOM 180 O ARG A 12 2.983 -6.613 -5.915 1.00 0.49 O ATOM 181 CB ARG A 12 0.745 -8.919 -5.579 1.00 0.52 C ATOM 182 CG ARG A 12 0.672 -10.409 -5.291 1.00 1.15 C ATOM 183 CD ARG A 12 2.064 -11.041 -5.248 1.00 1.30 C ATOM 184 NE ARG A 12 2.011 -12.500 -5.387 1.00 1.59 N ATOM 185 CZ ARG A 12 3.082 -13.310 -5.347 1.00 2.08 C ATOM 186 NH1 ARG A 12 4.195 -12.933 -4.701 1.00 2.14 N ATOM 187 NH2 ARG A 12 3.002 -14.525 -5.860 1.00 2.82 N ATOM 0 H ARG A 12 0.188 -8.426 -3.166 1.00 0.39 H new ATOM 0 HA ARG A 12 2.600 -8.683 -4.572 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.260 -8.500 -5.518 1.00 0.52 H new ATOM 0 HB3 ARG A 12 1.088 -8.776 -6.604 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.168 -10.572 -4.339 1.00 1.15 H new ATOM 0 HG3 ARG A 12 0.072 -10.900 -6.057 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.676 -10.623 -6.047 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.550 -10.784 -4.307 1.00 1.30 H new ATOM 0 HE ARG A 12 1.096 -12.930 -5.524 1.00 1.59 H new ATOM 0 HH11 ARG A 12 4.232 -12.026 -4.236 1.00 2.14 H new ATOM 0 HH12 ARG A 12 5.004 -13.553 -4.675 1.00 2.14 H new ATOM 0 HH21 ARG A 12 2.130 -14.843 -6.283 1.00 2.82 H new ATOM 0 HH22 ARG A 12 3.812 -15.145 -5.833 1.00 2.82 H new ATOM 201 N ALA A 13 1.161 -5.783 -4.880 1.00 0.41 N ATOM 202 CA ALA A 13 1.401 -4.424 -5.341 1.00 0.47 C ATOM 203 C ALA A 13 2.675 -3.882 -4.711 1.00 0.43 C ATOM 204 O ALA A 13 3.420 -3.116 -5.337 1.00 0.48 O ATOM 205 CB ALA A 13 0.221 -3.531 -5.024 1.00 0.55 C ATOM 0 H ALA A 13 0.332 -5.894 -4.296 1.00 0.41 H new ATOM 0 HA ALA A 13 1.524 -4.438 -6.424 1.00 0.47 H new ATOM 0 HB1 ALA A 13 0.424 -2.520 -5.378 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -0.670 -3.917 -5.519 1.00 0.55 H new ATOM 0 HB3 ALA A 13 0.058 -3.512 -3.946 1.00 0.55 H new ATOM 211 N LEU A 14 2.924 -4.290 -3.478 1.00 0.39 N ATOM 212 CA LEU A 14 4.145 -3.941 -2.791 1.00 0.40 C ATOM 213 C LEU A 14 5.335 -4.588 -3.453 1.00 0.39 C ATOM 214 O LEU A 14 6.290 -3.915 -3.782 1.00 0.46 O ATOM 215 CB LEU A 14 4.103 -4.316 -1.308 1.00 0.44 C ATOM 216 CG LEU A 14 3.695 -3.222 -0.314 1.00 0.43 C ATOM 217 CD1 LEU A 14 2.308 -2.669 -0.591 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.790 -3.766 1.090 1.00 0.70 C ATOM 0 H LEU A 14 2.286 -4.869 -2.932 1.00 0.39 H new ATOM 0 HA LEU A 14 4.244 -2.857 -2.855 1.00 0.40 H new ATOM 0 HB2 LEU A 14 3.413 -5.151 -1.191 1.00 0.44 H new ATOM 0 HB3 LEU A 14 5.091 -4.677 -1.024 1.00 0.44 H new ATOM 0 HG LEU A 14 4.384 -2.385 -0.432 1.00 0.43 H new ATOM 0 HD11 LEU A 14 2.070 -1.898 0.142 1.00 0.81 H new ATOM 0 HD12 LEU A 14 2.281 -2.238 -1.592 1.00 0.81 H new ATOM 0 HD13 LEU A 14 1.575 -3.473 -0.522 1.00 0.81 H new ATOM 0 HD21 LEU A 14 3.501 -2.992 1.801 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.123 -4.622 1.195 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.815 -4.078 1.291 1.00 0.70 H new ATOM 230 N VAL A 15 5.236 -5.893 -3.694 1.00 0.38 N ATOM 231 CA VAL A 15 6.321 -6.684 -4.300 1.00 0.44 C ATOM 232 C VAL A 15 6.854 -6.004 -5.561 1.00 0.47 C ATOM 233 O VAL A 15 8.050 -5.695 -5.656 1.00 0.54 O ATOM 234 CB VAL A 15 5.842 -8.114 -4.689 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.994 -8.936 -5.249 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.229 -8.825 -3.509 1.00 0.55 C ATOM 0 H VAL A 15 4.402 -6.439 -3.477 1.00 0.38 H new ATOM 0 HA VAL A 15 7.108 -6.756 -3.549 1.00 0.44 H new ATOM 0 HB VAL A 15 5.079 -8.006 -5.460 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.636 -9.931 -5.514 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.393 -8.446 -6.137 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.779 -9.021 -4.498 1.00 0.64 H new ATOM 0 HG21 VAL A 15 4.904 -9.820 -3.812 1.00 0.55 H new ATOM 0 HG22 VAL A 15 5.968 -8.911 -2.712 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.371 -8.258 -3.148 1.00 0.55 H new ATOM 246 N GLU A 16 5.963 -5.752 -6.499 1.00 0.48 N ATOM 247 CA GLU A 16 6.325 -5.187 -7.789 1.00 0.58 C ATOM 248 C GLU A 16 6.986 -3.798 -7.683 1.00 0.59 C ATOM 249 O GLU A 16 7.885 -3.480 -8.453 1.00 0.74 O ATOM 250 CB GLU A 16 5.107 -5.140 -8.720 1.00 0.69 C ATOM 251 CG GLU A 16 3.960 -4.280 -8.226 1.00 1.08 C ATOM 252 CD GLU A 16 2.805 -4.296 -9.174 1.00 1.37 C ATOM 253 OE1 GLU A 16 2.099 -5.321 -9.273 1.00 1.79 O ATOM 254 OE2 GLU A 16 2.560 -3.277 -9.831 1.00 1.75 O ATOM 0 H GLU A 16 4.965 -5.933 -6.391 1.00 0.48 H new ATOM 0 HA GLU A 16 7.077 -5.851 -8.216 1.00 0.58 H new ATOM 0 HB2 GLU A 16 5.426 -4.770 -9.694 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.742 -6.156 -8.869 1.00 0.69 H new ATOM 0 HG2 GLU A 16 3.633 -4.636 -7.249 1.00 1.08 H new ATOM 0 HG3 GLU A 16 4.306 -3.255 -8.092 1.00 1.08 H new ATOM 261 N SER A 17 6.590 -3.005 -6.709 1.00 0.55 N ATOM 262 CA SER A 17 7.092 -1.653 -6.629 1.00 0.62 C ATOM 263 C SER A 17 8.177 -1.464 -5.550 1.00 0.66 C ATOM 264 O SER A 17 8.766 -0.395 -5.437 1.00 0.81 O ATOM 265 CB SER A 17 5.931 -0.680 -6.466 1.00 0.66 C ATOM 266 OG SER A 17 5.108 -1.050 -5.373 1.00 1.19 O ATOM 0 H SER A 17 5.933 -3.269 -5.974 1.00 0.55 H new ATOM 0 HA SER A 17 7.599 -1.434 -7.569 1.00 0.62 H new ATOM 0 HB2 SER A 17 6.316 0.328 -6.311 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.339 -0.658 -7.381 1.00 0.66 H new ATOM 0 HG SER A 17 4.582 -1.841 -5.613 1.00 1.19 H new ATOM 272 N ALA A 18 8.468 -2.523 -4.796 1.00 0.59 N ATOM 273 CA ALA A 18 9.501 -2.490 -3.744 1.00 0.69 C ATOM 274 C ALA A 18 10.881 -2.736 -4.337 1.00 0.94 C ATOM 275 O ALA A 18 11.854 -2.993 -3.616 1.00 1.31 O ATOM 276 CB ALA A 18 9.209 -3.542 -2.690 1.00 0.71 C ATOM 0 H ALA A 18 8.002 -3.425 -4.890 1.00 0.59 H new ATOM 0 HA ALA A 18 9.485 -1.502 -3.284 1.00 0.69 H new ATOM 0 HB1 ALA A 18 9.979 -3.508 -1.919 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.236 -3.346 -2.240 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.203 -4.529 -3.153 1.00 0.71 H new ATOM 282 N GLY A 19 10.959 -2.637 -5.625 1.00 0.84 N ATOM 283 CA GLY A 19 12.174 -2.856 -6.333 1.00 1.12 C ATOM 284 C GLY A 19 11.916 -2.873 -7.807 1.00 1.09 C ATOM 285 O GLY A 19 10.969 -2.224 -8.281 1.00 1.38 O ATOM 0 H GLY A 19 10.167 -2.398 -6.222 1.00 0.84 H new ATOM 0 HA2 GLY A 19 12.891 -2.072 -6.091 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.619 -3.802 -6.023 1.00 1.12 H new ATOM 289 N GLU A 20 12.708 -3.616 -8.524 1.00 1.07 N ATOM 290 CA GLU A 20 12.585 -3.694 -9.958 1.00 1.31 C ATOM 291 C GLU A 20 12.181 -5.100 -10.380 1.00 1.32 C ATOM 292 O GLU A 20 12.954 -6.056 -10.175 1.00 1.70 O ATOM 293 CB GLU A 20 13.909 -3.329 -10.622 1.00 1.70 C ATOM 294 CG GLU A 20 13.814 -3.207 -12.126 1.00 2.51 C ATOM 295 CD GLU A 20 12.995 -2.022 -12.544 1.00 3.05 C ATOM 296 OE1 GLU A 20 11.758 -2.132 -12.541 1.00 3.30 O ATOM 297 OE2 GLU A 20 13.561 -0.974 -12.915 1.00 3.58 O ATOM 0 H GLU A 20 13.459 -4.187 -8.135 1.00 1.07 H new ATOM 0 HA GLU A 20 11.816 -2.989 -10.274 1.00 1.31 H new ATOM 0 HB2 GLU A 20 14.265 -2.385 -10.210 1.00 1.70 H new ATOM 0 HB3 GLU A 20 14.653 -4.086 -10.373 1.00 1.70 H new ATOM 0 HG2 GLU A 20 14.816 -3.121 -12.547 1.00 2.51 H new ATOM 0 HG3 GLU A 20 13.373 -4.115 -12.536 1.00 2.51 H new ATOM 304 N THR A 21 10.992 -5.215 -10.967 1.00 1.59 N ATOM 305 CA THR A 21 10.439 -6.484 -11.445 1.00 1.78 C ATOM 306 C THR A 21 10.395 -7.495 -10.292 1.00 1.49 C ATOM 307 O THR A 21 11.253 -8.384 -10.174 1.00 1.79 O ATOM 308 CB THR A 21 11.249 -7.034 -12.642 1.00 2.25 C ATOM 309 OG1 THR A 21 11.427 -5.980 -13.617 1.00 2.61 O ATOM 310 CG2 THR A 21 10.515 -8.195 -13.306 1.00 2.75 C ATOM 0 H THR A 21 10.375 -4.419 -11.127 1.00 1.59 H new ATOM 0 HA THR A 21 9.423 -6.311 -11.799 1.00 1.78 H new ATOM 0 HB THR A 21 12.213 -7.387 -12.276 1.00 2.25 H new ATOM 0 HG1 THR A 21 11.941 -6.322 -14.378 1.00 2.61 H new ATOM 0 HG21 THR A 21 11.104 -8.565 -14.145 1.00 2.75 H new ATOM 0 HG22 THR A 21 10.371 -8.997 -12.582 1.00 2.75 H new ATOM 0 HG23 THR A 21 9.545 -7.854 -13.666 1.00 2.75 H new ATOM 318 N ASP A 22 9.427 -7.274 -9.410 1.00 1.18 N ATOM 319 CA ASP A 22 9.263 -8.012 -8.148 1.00 0.96 C ATOM 320 C ASP A 22 10.473 -7.774 -7.268 1.00 0.88 C ATOM 321 O ASP A 22 11.449 -8.537 -7.288 1.00 1.33 O ATOM 322 CB ASP A 22 9.012 -9.535 -8.316 1.00 1.20 C ATOM 323 CG ASP A 22 7.799 -9.878 -9.141 1.00 1.45 C ATOM 324 OD1 ASP A 22 6.674 -9.932 -8.599 1.00 1.65 O ATOM 325 OD2 ASP A 22 7.943 -10.136 -10.350 1.00 2.09 O ATOM 0 H ASP A 22 8.712 -6.560 -9.550 1.00 1.18 H new ATOM 0 HA ASP A 22 8.358 -7.622 -7.682 1.00 0.96 H new ATOM 0 HB2 ASP A 22 9.890 -9.987 -8.778 1.00 1.20 H new ATOM 0 HB3 ASP A 22 8.904 -9.984 -7.329 1.00 1.20 H new ATOM 330 N GLY A 23 10.428 -6.682 -6.545 1.00 0.62 N ATOM 331 CA GLY A 23 11.522 -6.290 -5.697 1.00 0.64 C ATOM 332 C GLY A 23 11.711 -7.256 -4.556 1.00 0.74 C ATOM 333 O GLY A 23 12.771 -7.871 -4.413 1.00 1.25 O ATOM 0 H GLY A 23 9.633 -6.043 -6.529 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.438 -6.236 -6.285 1.00 0.64 H new ATOM 0 HA3 GLY A 23 11.338 -5.291 -5.302 1.00 0.64 H new ATOM 337 N THR A 24 10.682 -7.426 -3.772 1.00 0.68 N ATOM 338 CA THR A 24 10.724 -8.317 -2.654 1.00 0.78 C ATOM 339 C THR A 24 9.288 -8.648 -2.240 1.00 0.70 C ATOM 340 O THR A 24 8.446 -7.755 -2.123 1.00 0.94 O ATOM 341 CB THR A 24 11.554 -7.689 -1.462 1.00 1.01 C ATOM 342 OG1 THR A 24 11.708 -8.634 -0.393 1.00 1.78 O ATOM 343 CG2 THR A 24 10.931 -6.400 -0.919 1.00 0.96 C ATOM 0 H THR A 24 9.790 -6.947 -3.894 1.00 0.68 H new ATOM 0 HA THR A 24 11.233 -9.240 -2.932 1.00 0.78 H new ATOM 0 HB THR A 24 12.531 -7.436 -1.873 1.00 1.01 H new ATOM 0 HG1 THR A 24 12.225 -8.226 0.332 1.00 1.78 H new ATOM 0 HG21 THR A 24 11.544 -6.015 -0.104 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.879 -5.658 -1.715 1.00 0.96 H new ATOM 0 HG23 THR A 24 9.926 -6.608 -0.551 1.00 0.96 H new ATOM 351 N ASP A 25 8.985 -9.925 -2.167 1.00 0.63 N ATOM 352 CA ASP A 25 7.672 -10.383 -1.735 1.00 0.57 C ATOM 353 C ASP A 25 7.615 -10.418 -0.241 1.00 0.74 C ATOM 354 O ASP A 25 8.574 -10.819 0.411 1.00 1.73 O ATOM 355 CB ASP A 25 7.347 -11.759 -2.310 1.00 0.66 C ATOM 356 CG ASP A 25 6.058 -12.348 -1.769 1.00 1.34 C ATOM 357 OD1 ASP A 25 4.963 -11.814 -2.073 1.00 2.00 O ATOM 358 OD2 ASP A 25 6.111 -13.332 -1.026 1.00 1.86 O ATOM 0 H ASP A 25 9.634 -10.676 -2.403 1.00 0.63 H new ATOM 0 HA ASP A 25 6.925 -9.682 -2.109 1.00 0.57 H new ATOM 0 HB2 ASP A 25 7.276 -11.684 -3.395 1.00 0.66 H new ATOM 0 HB3 ASP A 25 8.169 -12.440 -2.091 1.00 0.66 H new ATOM 363 N LEU A 26 6.511 -10.013 0.308 1.00 0.53 N ATOM 364 CA LEU A 26 6.386 -9.922 1.724 1.00 0.46 C ATOM 365 C LEU A 26 5.445 -10.977 2.230 1.00 0.60 C ATOM 366 O LEU A 26 4.273 -10.717 2.485 1.00 0.86 O ATOM 367 CB LEU A 26 5.945 -8.518 2.200 1.00 0.43 C ATOM 368 CG LEU A 26 6.813 -7.309 1.789 1.00 0.42 C ATOM 369 CD1 LEU A 26 8.295 -7.588 1.983 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.504 -6.835 0.371 1.00 0.79 C ATOM 0 H LEU A 26 5.678 -9.738 -0.212 1.00 0.53 H new ATOM 0 HA LEU A 26 7.377 -10.092 2.144 1.00 0.46 H new ATOM 0 HB2 LEU A 26 4.934 -8.343 1.833 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.891 -8.536 3.289 1.00 0.43 H new ATOM 0 HG LEU A 26 6.550 -6.489 2.458 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.872 -6.714 1.683 1.00 0.71 H new ATOM 0 HD12 LEU A 26 8.489 -7.808 3.033 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.587 -8.443 1.373 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.138 -5.983 0.126 1.00 0.79 H new ATOM 0 HD22 LEU A 26 6.695 -7.645 -0.333 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.457 -6.538 0.307 1.00 0.79 H new ATOM 382 N SER A 27 5.924 -12.180 2.259 1.00 0.69 N ATOM 383 CA SER A 27 5.166 -13.277 2.801 1.00 0.87 C ATOM 384 C SER A 27 5.113 -13.158 4.329 1.00 0.86 C ATOM 385 O SER A 27 6.162 -12.977 4.987 1.00 1.38 O ATOM 386 CB SER A 27 5.782 -14.602 2.347 1.00 1.31 C ATOM 387 OG SER A 27 7.183 -14.630 2.608 1.00 1.77 O ATOM 0 H SER A 27 6.848 -12.435 1.910 1.00 0.69 H new ATOM 0 HA SER A 27 4.141 -13.247 2.431 1.00 0.87 H new ATOM 0 HB2 SER A 27 5.296 -15.429 2.864 1.00 1.31 H new ATOM 0 HB3 SER A 27 5.604 -14.743 1.281 1.00 1.31 H new ATOM 0 HG SER A 27 7.371 -14.145 3.439 1.00 1.77 H new ATOM 393 N GLY A 28 3.926 -13.205 4.874 1.00 0.85 N ATOM 394 CA GLY A 28 3.737 -13.061 6.294 1.00 1.04 C ATOM 395 C GLY A 28 2.934 -11.823 6.585 1.00 0.98 C ATOM 396 O GLY A 28 2.134 -11.385 5.734 1.00 1.37 O ATOM 0 H GLY A 28 3.064 -13.344 4.347 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.225 -13.938 6.691 1.00 1.04 H new ATOM 0 HA3 GLY A 28 4.704 -13.003 6.793 1.00 1.04 H new ATOM 400 N ASP A 29 3.121 -11.235 7.748 1.00 0.88 N ATOM 401 CA ASP A 29 2.413 -10.018 8.067 1.00 0.85 C ATOM 402 C ASP A 29 3.352 -8.856 7.947 1.00 0.73 C ATOM 403 O ASP A 29 4.247 -8.650 8.784 1.00 0.93 O ATOM 404 CB ASP A 29 1.798 -10.028 9.457 1.00 1.08 C ATOM 405 CG ASP A 29 0.851 -8.853 9.654 1.00 1.69 C ATOM 406 OD1 ASP A 29 1.308 -7.700 9.810 1.00 2.15 O ATOM 407 OD2 ASP A 29 -0.371 -9.070 9.625 1.00 2.39 O ATOM 0 H ASP A 29 3.748 -11.575 8.477 1.00 0.88 H new ATOM 0 HA ASP A 29 1.590 -9.932 7.358 1.00 0.85 H new ATOM 0 HB2 ASP A 29 1.258 -10.962 9.611 1.00 1.08 H new ATOM 0 HB3 ASP A 29 2.588 -9.990 10.207 1.00 1.08 H new ATOM 412 N PHE A 30 3.199 -8.131 6.902 1.00 0.56 N ATOM 413 CA PHE A 30 4.028 -6.987 6.648 1.00 0.50 C ATOM 414 C PHE A 30 3.380 -5.704 7.161 1.00 0.41 C ATOM 415 O PHE A 30 3.956 -4.638 7.069 1.00 0.40 O ATOM 416 CB PHE A 30 4.385 -6.900 5.155 1.00 0.50 C ATOM 417 CG PHE A 30 3.199 -6.965 4.234 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.696 -8.172 3.819 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.589 -5.803 3.784 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.614 -8.231 2.978 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.509 -5.854 2.943 1.00 0.45 C ATOM 422 CZ PHE A 30 1.017 -7.100 2.543 1.00 0.50 C ATOM 0 H PHE A 30 2.493 -8.306 6.187 1.00 0.56 H new ATOM 0 HA PHE A 30 4.959 -7.108 7.202 1.00 0.50 H new ATOM 0 HB2 PHE A 30 4.921 -5.968 4.975 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.068 -7.713 4.908 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.158 -9.087 4.159 1.00 0.50 H new ATOM 0 HD2 PHE A 30 2.971 -4.844 4.101 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.236 -9.191 2.660 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.044 -4.944 2.594 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.161 -7.158 1.887 1.00 0.50 H new ATOM 432 N LEU A 31 2.195 -5.828 7.749 1.00 0.43 N ATOM 433 CA LEU A 31 1.488 -4.675 8.304 1.00 0.44 C ATOM 434 C LEU A 31 2.092 -4.309 9.638 1.00 0.52 C ATOM 435 O LEU A 31 2.065 -3.153 10.053 1.00 0.66 O ATOM 436 CB LEU A 31 -0.034 -4.921 8.448 1.00 0.52 C ATOM 437 CG LEU A 31 -0.893 -4.833 7.170 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.554 -5.907 6.164 1.00 0.88 C ATOM 439 CD2 LEU A 31 -2.369 -4.873 7.519 1.00 1.47 C ATOM 0 H LEU A 31 1.702 -6.715 7.855 1.00 0.43 H new ATOM 0 HA LEU A 31 1.604 -3.848 7.604 1.00 0.44 H new ATOM 0 HB2 LEU A 31 -0.175 -5.911 8.881 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.425 -4.200 9.166 1.00 0.52 H new ATOM 0 HG LEU A 31 -0.663 -3.878 6.698 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.189 -5.796 5.285 1.00 0.88 H new ATOM 0 HD12 LEU A 31 0.491 -5.813 5.870 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -0.719 -6.888 6.610 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -2.961 -4.810 6.606 1.00 1.47 H new ATOM 0 HD22 LEU A 31 -2.596 -5.806 8.035 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -2.612 -4.032 8.168 1.00 1.47 H new ATOM 451 N ASP A 32 2.623 -5.317 10.304 1.00 0.60 N ATOM 452 CA ASP A 32 3.354 -5.153 11.559 1.00 0.84 C ATOM 453 C ASP A 32 4.690 -4.442 11.317 1.00 0.71 C ATOM 454 O ASP A 32 5.266 -3.817 12.218 1.00 0.85 O ATOM 455 CB ASP A 32 3.579 -6.527 12.214 1.00 1.20 C ATOM 456 CG ASP A 32 4.399 -6.465 13.485 1.00 1.57 C ATOM 457 OD1 ASP A 32 3.903 -5.943 14.507 1.00 2.05 O ATOM 458 OD2 ASP A 32 5.553 -6.966 13.488 1.00 2.21 O ATOM 0 H ASP A 32 2.562 -6.286 9.990 1.00 0.60 H new ATOM 0 HA ASP A 32 2.762 -4.535 12.234 1.00 0.84 H new ATOM 0 HB2 ASP A 32 2.611 -6.977 12.437 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.078 -7.183 11.501 1.00 1.20 H new ATOM 463 N LEU A 33 5.158 -4.510 10.102 1.00 0.55 N ATOM 464 CA LEU A 33 6.396 -3.872 9.717 1.00 0.52 C ATOM 465 C LEU A 33 6.110 -2.492 9.173 1.00 0.51 C ATOM 466 O LEU A 33 4.957 -2.130 8.939 1.00 0.77 O ATOM 467 CB LEU A 33 7.123 -4.686 8.641 1.00 0.60 C ATOM 468 CG LEU A 33 7.621 -6.070 9.041 1.00 0.84 C ATOM 469 CD1 LEU A 33 8.265 -6.744 7.845 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.619 -5.969 10.190 1.00 1.44 C ATOM 0 H LEU A 33 4.693 -5.010 9.344 1.00 0.55 H new ATOM 0 HA LEU A 33 7.031 -3.806 10.601 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.451 -4.800 7.790 1.00 0.60 H new ATOM 0 HB3 LEU A 33 7.978 -4.105 8.296 1.00 0.60 H new ATOM 0 HG LEU A 33 6.773 -6.667 9.377 1.00 0.84 H new ATOM 0 HD11 LEU A 33 8.621 -7.733 8.133 1.00 1.48 H new ATOM 0 HD12 LEU A 33 7.532 -6.840 7.044 1.00 1.48 H new ATOM 0 HD13 LEU A 33 9.106 -6.143 7.498 1.00 1.48 H new ATOM 0 HD21 LEU A 33 8.963 -6.967 10.462 1.00 1.44 H new ATOM 0 HD22 LEU A 33 9.470 -5.363 9.880 1.00 1.44 H new ATOM 0 HD23 LEU A 33 8.137 -5.505 11.051 1.00 1.44 H new ATOM 482 N ARG A 34 7.140 -1.733 8.991 1.00 0.35 N ATOM 483 CA ARG A 34 7.047 -0.431 8.400 1.00 0.37 C ATOM 484 C ARG A 34 7.521 -0.552 6.966 1.00 0.37 C ATOM 485 O ARG A 34 8.114 -1.572 6.591 1.00 0.49 O ATOM 486 CB ARG A 34 7.970 0.530 9.133 1.00 0.44 C ATOM 487 CG ARG A 34 7.725 0.657 10.621 1.00 0.53 C ATOM 488 CD ARG A 34 8.800 1.514 11.242 1.00 0.95 C ATOM 489 NE ARG A 34 8.592 1.772 12.661 1.00 1.56 N ATOM 490 CZ ARG A 34 9.132 2.808 13.320 1.00 2.31 C ATOM 491 NH1 ARG A 34 9.983 3.635 12.691 1.00 2.63 N ATOM 492 NH2 ARG A 34 8.852 2.989 14.605 1.00 3.28 N ATOM 0 H ARG A 34 8.089 -2.002 9.252 1.00 0.35 H new ATOM 0 HA ARG A 34 6.023 -0.060 8.454 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.000 0.208 8.978 1.00 0.44 H new ATOM 0 HB3 ARG A 34 7.873 1.517 8.680 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.745 1.099 10.802 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.720 -0.330 11.084 1.00 0.53 H new ATOM 0 HD2 ARG A 34 9.765 1.026 11.108 1.00 0.95 H new ATOM 0 HD3 ARG A 34 8.847 2.465 10.711 1.00 0.95 H new ATOM 0 HE ARG A 34 8.001 1.126 13.184 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.219 3.475 11.712 1.00 2.63 H new ATOM 0 HH12 ARG A 34 10.393 4.423 13.193 1.00 2.63 H new ATOM 0 HH21 ARG A 34 8.229 2.342 15.087 1.00 3.28 H new ATOM 0 HH22 ARG A 34 9.260 3.775 15.110 1.00 3.28 H new ATOM 506 N PHE A 35 7.302 0.463 6.167 1.00 0.32 N ATOM 507 CA PHE A 35 7.804 0.447 4.803 1.00 0.35 C ATOM 508 C PHE A 35 9.327 0.524 4.778 1.00 0.46 C ATOM 509 O PHE A 35 9.975 -0.048 3.896 1.00 0.53 O ATOM 510 CB PHE A 35 7.178 1.537 3.935 1.00 0.33 C ATOM 511 CG PHE A 35 5.774 1.237 3.499 1.00 0.34 C ATOM 512 CD1 PHE A 35 5.510 0.226 2.611 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.713 1.965 4.008 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.214 -0.060 2.229 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.418 1.688 3.637 1.00 0.44 C ATOM 516 CZ PHE A 35 3.195 0.696 2.642 1.00 0.53 C ATOM 0 H PHE A 35 6.787 1.304 6.427 1.00 0.32 H new ATOM 0 HA PHE A 35 7.505 -0.506 4.368 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.183 2.476 4.489 1.00 0.33 H new ATOM 0 HB3 PHE A 35 7.799 1.685 3.051 1.00 0.33 H new ATOM 0 HD1 PHE A 35 6.326 -0.354 2.205 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.905 2.764 4.708 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.023 -0.907 1.587 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.589 2.212 4.091 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.209 0.556 2.224 1.00 0.53 H new ATOM 526 N GLU A 36 9.899 1.195 5.767 1.00 0.59 N ATOM 527 CA GLU A 36 11.348 1.282 5.910 1.00 0.80 C ATOM 528 C GLU A 36 11.970 -0.112 6.134 1.00 0.82 C ATOM 529 O GLU A 36 13.128 -0.341 5.800 1.00 0.94 O ATOM 530 CB GLU A 36 11.741 2.237 7.051 1.00 1.02 C ATOM 531 CG GLU A 36 11.287 1.798 8.439 1.00 1.13 C ATOM 532 CD GLU A 36 11.736 2.747 9.521 1.00 1.46 C ATOM 533 OE1 GLU A 36 12.943 2.828 9.786 1.00 1.95 O ATOM 534 OE2 GLU A 36 10.903 3.448 10.102 1.00 1.87 O ATOM 0 H GLU A 36 9.378 1.692 6.489 1.00 0.59 H new ATOM 0 HA GLU A 36 11.744 1.687 4.978 1.00 0.80 H new ATOM 0 HB2 GLU A 36 12.825 2.346 7.057 1.00 1.02 H new ATOM 0 HB3 GLU A 36 11.323 3.222 6.842 1.00 1.02 H new ATOM 0 HG2 GLU A 36 10.200 1.722 8.455 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.679 0.803 8.648 1.00 1.13 H new ATOM 541 N ASP A 37 11.170 -1.046 6.664 1.00 0.76 N ATOM 542 CA ASP A 37 11.619 -2.413 6.927 1.00 0.84 C ATOM 543 C ASP A 37 11.719 -3.198 5.660 1.00 0.79 C ATOM 544 O ASP A 37 12.456 -4.170 5.575 1.00 0.97 O ATOM 545 CB ASP A 37 10.658 -3.156 7.854 1.00 0.93 C ATOM 546 CG ASP A 37 10.690 -2.699 9.272 1.00 1.26 C ATOM 547 OD1 ASP A 37 11.690 -2.920 9.956 1.00 1.31 O ATOM 548 OD2 ASP A 37 9.709 -2.096 9.728 1.00 1.98 O ATOM 0 H ASP A 37 10.198 -0.873 6.920 1.00 0.76 H new ATOM 0 HA ASP A 37 12.597 -2.326 7.401 1.00 0.84 H new ATOM 0 HB2 ASP A 37 9.644 -3.042 7.472 1.00 0.93 H new ATOM 0 HB3 ASP A 37 10.893 -4.220 7.823 1.00 0.93 H new ATOM 553 N ILE A 38 10.973 -2.792 4.671 1.00 0.62 N ATOM 554 CA ILE A 38 10.930 -3.520 3.430 1.00 0.62 C ATOM 555 C ILE A 38 11.543 -2.711 2.294 1.00 0.63 C ATOM 556 O ILE A 38 11.312 -2.983 1.111 1.00 0.69 O ATOM 557 CB ILE A 38 9.493 -4.008 3.097 1.00 0.63 C ATOM 558 CG1 ILE A 38 8.520 -2.820 2.991 1.00 0.55 C ATOM 559 CG2 ILE A 38 9.021 -4.984 4.176 1.00 0.72 C ATOM 560 CD1 ILE A 38 7.091 -3.212 2.670 1.00 0.65 C ATOM 0 H ILE A 38 10.385 -1.959 4.698 1.00 0.62 H new ATOM 0 HA ILE A 38 11.540 -4.415 3.551 1.00 0.62 H new ATOM 0 HB ILE A 38 9.511 -4.516 2.133 1.00 0.63 H new ATOM 0 HG12 ILE A 38 8.531 -2.271 3.933 1.00 0.55 H new ATOM 0 HG13 ILE A 38 8.880 -2.138 2.220 1.00 0.55 H new ATOM 0 HG21 ILE A 38 8.013 -5.326 3.942 1.00 0.72 H new ATOM 0 HG22 ILE A 38 9.695 -5.840 4.212 1.00 0.72 H new ATOM 0 HG23 ILE A 38 9.018 -4.483 5.144 1.00 0.72 H new ATOM 0 HD11 ILE A 38 6.472 -2.317 2.613 1.00 0.65 H new ATOM 0 HD12 ILE A 38 7.063 -3.734 1.713 1.00 0.65 H new ATOM 0 HD13 ILE A 38 6.709 -3.868 3.452 1.00 0.65 H new ATOM 572 N GLY A 39 12.410 -1.780 2.682 1.00 0.66 N ATOM 573 CA GLY A 39 13.136 -0.931 1.752 1.00 0.76 C ATOM 574 C GLY A 39 12.248 -0.154 0.814 1.00 0.64 C ATOM 575 O GLY A 39 12.507 -0.093 -0.378 1.00 0.74 O ATOM 0 H GLY A 39 12.628 -1.595 3.661 1.00 0.66 H new ATOM 0 HA2 GLY A 39 13.751 -0.231 2.318 1.00 0.76 H new ATOM 0 HA3 GLY A 39 13.815 -1.549 1.165 1.00 0.76 H new ATOM 579 N TYR A 40 11.200 0.407 1.335 1.00 0.50 N ATOM 580 CA TYR A 40 10.309 1.201 0.542 1.00 0.41 C ATOM 581 C TYR A 40 10.649 2.650 0.709 1.00 0.40 C ATOM 582 O TYR A 40 10.997 3.090 1.810 1.00 0.57 O ATOM 583 CB TYR A 40 8.888 1.001 0.998 1.00 0.43 C ATOM 584 CG TYR A 40 7.965 0.408 -0.010 1.00 0.41 C ATOM 585 CD1 TYR A 40 7.313 1.210 -0.920 1.00 0.65 C ATOM 586 CD2 TYR A 40 7.779 -0.960 -0.084 1.00 0.67 C ATOM 587 CE1 TYR A 40 6.492 0.672 -1.873 1.00 0.97 C ATOM 588 CE2 TYR A 40 6.965 -1.508 -1.042 1.00 0.99 C ATOM 589 CZ TYR A 40 6.196 -0.690 -1.812 1.00 1.10 C ATOM 590 OH TYR A 40 5.535 -1.213 -2.896 1.00 1.52 O ATOM 0 H TYR A 40 10.938 0.329 2.318 1.00 0.50 H new ATOM 0 HA TYR A 40 10.411 0.899 -0.500 1.00 0.41 H new ATOM 0 HB2 TYR A 40 8.895 0.359 1.879 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.486 1.965 1.309 1.00 0.43 H new ATOM 0 HD1 TYR A 40 7.452 2.280 -0.881 1.00 0.65 H new ATOM 0 HD2 TYR A 40 8.281 -1.605 0.622 1.00 0.67 H new ATOM 0 HE1 TYR A 40 6.081 1.290 -2.658 1.00 0.97 H new ATOM 0 HE2 TYR A 40 6.934 -2.578 -1.184 1.00 0.99 H new ATOM 0 HH TYR A 40 5.757 -0.694 -3.697 1.00 1.52 H new ATOM 600 N ASP A 41 10.584 3.376 -0.355 1.00 0.45 N ATOM 601 CA ASP A 41 10.758 4.802 -0.306 1.00 0.57 C ATOM 602 C ASP A 41 9.427 5.431 -0.641 1.00 0.46 C ATOM 603 O ASP A 41 8.600 4.799 -1.312 1.00 0.44 O ATOM 604 CB ASP A 41 11.857 5.293 -1.267 1.00 0.78 C ATOM 605 CG ASP A 41 11.533 5.117 -2.728 1.00 1.35 C ATOM 606 OD1 ASP A 41 10.915 6.015 -3.325 1.00 2.04 O ATOM 607 OD2 ASP A 41 11.851 4.056 -3.296 1.00 1.88 O ATOM 0 H ASP A 41 10.409 3.004 -1.289 1.00 0.45 H new ATOM 0 HA ASP A 41 11.086 5.093 0.692 1.00 0.57 H new ATOM 0 HB2 ASP A 41 12.045 6.349 -1.074 1.00 0.78 H new ATOM 0 HB3 ASP A 41 12.781 4.759 -1.046 1.00 0.78 H new ATOM 612 N SER A 42 9.205 6.637 -0.179 1.00 0.46 N ATOM 613 CA SER A 42 7.937 7.313 -0.361 1.00 0.47 C ATOM 614 C SER A 42 7.563 7.571 -1.830 1.00 0.45 C ATOM 615 O SER A 42 6.381 7.566 -2.171 1.00 0.49 O ATOM 616 CB SER A 42 7.903 8.577 0.472 1.00 0.66 C ATOM 617 OG SER A 42 9.193 9.248 0.385 1.00 1.03 O ATOM 0 H SER A 42 9.898 7.181 0.335 1.00 0.46 H new ATOM 0 HA SER A 42 7.163 6.633 -0.006 1.00 0.47 H new ATOM 0 HB2 SER A 42 7.112 9.238 0.118 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.675 8.336 1.510 1.00 0.66 H new ATOM 622 N LEU A 43 8.557 7.752 -2.695 1.00 0.51 N ATOM 623 CA LEU A 43 8.281 7.975 -4.111 1.00 0.63 C ATOM 624 C LEU A 43 7.713 6.681 -4.695 1.00 0.56 C ATOM 625 O LEU A 43 6.652 6.691 -5.337 1.00 0.61 O ATOM 626 CB LEU A 43 9.565 8.453 -4.859 1.00 0.82 C ATOM 627 CG LEU A 43 9.427 8.983 -6.321 1.00 1.11 C ATOM 628 CD1 LEU A 43 10.720 9.648 -6.751 1.00 1.63 C ATOM 629 CD2 LEU A 43 9.092 7.872 -7.317 1.00 1.86 C ATOM 0 H LEU A 43 9.546 7.749 -2.446 1.00 0.51 H new ATOM 0 HA LEU A 43 7.546 8.770 -4.236 1.00 0.63 H new ATOM 0 HB2 LEU A 43 10.020 9.244 -4.262 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.268 7.620 -4.874 1.00 0.82 H new ATOM 0 HG LEU A 43 8.604 9.698 -6.323 1.00 1.11 H new ATOM 0 HD11 LEU A 43 10.618 10.016 -7.772 1.00 1.63 H new ATOM 0 HD12 LEU A 43 10.939 10.482 -6.085 1.00 1.63 H new ATOM 0 HD13 LEU A 43 11.534 8.924 -6.706 1.00 1.63 H new ATOM 0 HD21 LEU A 43 9.007 8.294 -8.318 1.00 1.86 H new ATOM 0 HD22 LEU A 43 9.883 7.122 -7.305 1.00 1.86 H new ATOM 0 HD23 LEU A 43 8.147 7.406 -7.038 1.00 1.86 H new ATOM 641 N ALA A 44 8.394 5.561 -4.421 1.00 0.50 N ATOM 642 CA ALA A 44 7.934 4.244 -4.875 1.00 0.48 C ATOM 643 C ALA A 44 6.553 3.958 -4.318 1.00 0.41 C ATOM 644 O ALA A 44 5.679 3.495 -5.030 1.00 0.47 O ATOM 645 CB ALA A 44 8.902 3.133 -4.447 1.00 0.51 C ATOM 0 H ALA A 44 9.264 5.541 -3.888 1.00 0.50 H new ATOM 0 HA ALA A 44 7.896 4.261 -5.964 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.531 2.171 -4.800 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.886 3.322 -4.877 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.978 3.116 -3.360 1.00 0.51 H new ATOM 651 N LEU A 45 6.376 4.308 -3.059 1.00 0.34 N ATOM 652 CA LEU A 45 5.150 4.092 -2.308 1.00 0.31 C ATOM 653 C LEU A 45 3.934 4.811 -2.922 1.00 0.32 C ATOM 654 O LEU A 45 2.834 4.246 -2.980 1.00 0.34 O ATOM 655 CB LEU A 45 5.384 4.529 -0.862 1.00 0.29 C ATOM 656 CG LEU A 45 4.223 4.398 0.106 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.703 2.975 0.117 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.684 4.800 1.493 1.00 0.86 C ATOM 0 H LEU A 45 7.104 4.766 -2.511 1.00 0.34 H new ATOM 0 HA LEU A 45 4.906 3.030 -2.344 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.219 3.950 -0.467 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.697 5.573 -0.873 1.00 0.29 H new ATOM 0 HG LEU A 45 3.412 5.054 -0.211 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.870 2.897 0.816 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.364 2.704 -0.883 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.500 2.299 0.425 1.00 0.86 H new ATOM 0 HD21 LEU A 45 3.854 4.708 2.193 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.499 4.149 1.809 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.031 5.833 1.476 1.00 0.86 H new ATOM 670 N MET A 46 4.125 6.034 -3.388 1.00 0.35 N ATOM 671 CA MET A 46 3.030 6.790 -4.010 1.00 0.39 C ATOM 672 C MET A 46 2.627 6.147 -5.311 1.00 0.41 C ATOM 673 O MET A 46 1.460 6.146 -5.698 1.00 0.46 O ATOM 674 CB MET A 46 3.437 8.235 -4.263 1.00 0.46 C ATOM 675 CG MET A 46 3.739 8.991 -3.009 1.00 0.50 C ATOM 676 SD MET A 46 4.173 10.712 -3.308 1.00 0.85 S ATOM 677 CE MET A 46 4.520 11.236 -1.631 1.00 1.73 C ATOM 0 H MET A 46 5.016 6.528 -3.352 1.00 0.35 H new ATOM 0 HA MET A 46 2.185 6.781 -3.322 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.315 8.250 -4.909 1.00 0.46 H new ATOM 0 HB3 MET A 46 2.636 8.742 -4.801 1.00 0.46 H new ATOM 0 HG2 MET A 46 2.872 8.951 -2.350 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.560 8.501 -2.486 1.00 0.50 H new ATOM 0 HE1 MET A 46 4.371 12.313 -1.548 1.00 1.73 H new ATOM 0 HE2 MET A 46 3.848 10.723 -0.943 1.00 1.73 H new ATOM 0 HE3 MET A 46 5.552 10.992 -1.380 1.00 1.73 H new ATOM 687 N GLU A 47 3.597 5.581 -5.959 1.00 0.40 N ATOM 688 CA GLU A 47 3.428 4.927 -7.223 1.00 0.44 C ATOM 689 C GLU A 47 2.685 3.584 -6.982 1.00 0.42 C ATOM 690 O GLU A 47 1.825 3.177 -7.770 1.00 0.50 O ATOM 691 CB GLU A 47 4.838 4.768 -7.809 1.00 0.49 C ATOM 692 CG GLU A 47 4.956 4.518 -9.316 1.00 0.71 C ATOM 693 CD GLU A 47 4.433 3.186 -9.763 1.00 0.88 C ATOM 694 OE1 GLU A 47 5.057 2.156 -9.434 1.00 1.63 O ATOM 695 OE2 GLU A 47 3.392 3.136 -10.440 1.00 1.43 O ATOM 0 H GLU A 47 4.557 5.560 -5.615 1.00 0.40 H new ATOM 0 HA GLU A 47 2.820 5.484 -7.936 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.404 5.669 -7.573 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.325 3.941 -7.292 1.00 0.49 H new ATOM 0 HG2 GLU A 47 4.417 5.303 -9.846 1.00 0.71 H new ATOM 0 HG3 GLU A 47 6.004 4.599 -9.605 1.00 0.71 H new ATOM 702 N THR A 48 3.009 2.928 -5.873 1.00 0.38 N ATOM 703 CA THR A 48 2.322 1.723 -5.426 1.00 0.38 C ATOM 704 C THR A 48 0.839 2.044 -5.204 1.00 0.37 C ATOM 705 O THR A 48 -0.056 1.442 -5.838 1.00 0.41 O ATOM 706 CB THR A 48 2.916 1.283 -4.078 1.00 0.39 C ATOM 707 OG1 THR A 48 4.327 1.206 -4.195 1.00 0.47 O ATOM 708 CG2 THR A 48 2.361 -0.072 -3.651 1.00 0.42 C ATOM 0 H THR A 48 3.764 3.221 -5.253 1.00 0.38 H new ATOM 0 HA THR A 48 2.436 0.938 -6.174 1.00 0.38 H new ATOM 0 HB THR A 48 2.643 2.016 -3.319 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.566 0.458 -4.781 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.798 -0.359 -2.695 1.00 0.42 H new ATOM 0 HG22 THR A 48 1.278 -0.006 -3.550 1.00 0.42 H new ATOM 0 HG23 THR A 48 2.610 -0.821 -4.403 1.00 0.42 H new ATOM 716 N ALA A 49 0.603 3.000 -4.301 1.00 0.35 N ATOM 717 CA ALA A 49 -0.726 3.424 -3.914 1.00 0.38 C ATOM 718 C ALA A 49 -1.567 3.791 -5.122 1.00 0.40 C ATOM 719 O ALA A 49 -2.683 3.320 -5.241 1.00 0.42 O ATOM 720 CB ALA A 49 -0.649 4.589 -2.936 1.00 0.42 C ATOM 0 H ALA A 49 1.347 3.502 -3.817 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.213 2.584 -3.418 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.657 4.896 -2.655 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.102 4.281 -2.045 1.00 0.42 H new ATOM 0 HB3 ALA A 49 -0.133 5.426 -3.407 1.00 0.42 H new ATOM 726 N ALA A 50 -0.982 4.565 -6.042 1.00 0.43 N ATOM 727 CA ALA A 50 -1.661 5.041 -7.256 1.00 0.48 C ATOM 728 C ALA A 50 -2.319 3.914 -8.066 1.00 0.47 C ATOM 729 O ALA A 50 -3.447 4.087 -8.589 1.00 0.51 O ATOM 730 CB ALA A 50 -0.690 5.816 -8.134 1.00 0.58 C ATOM 0 H ALA A 50 -0.016 4.883 -5.966 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.465 5.697 -6.922 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.206 6.163 -9.029 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.305 6.674 -7.582 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.138 5.168 -8.421 1.00 0.58 H new ATOM 736 N ARG A 51 -1.655 2.760 -8.149 1.00 0.46 N ATOM 737 CA ARG A 51 -2.188 1.657 -8.929 1.00 0.51 C ATOM 738 C ARG A 51 -3.407 1.059 -8.232 1.00 0.49 C ATOM 739 O ARG A 51 -4.471 0.959 -8.828 1.00 0.62 O ATOM 740 CB ARG A 51 -1.128 0.575 -9.221 1.00 0.57 C ATOM 741 CG ARG A 51 -1.595 -0.443 -10.265 1.00 0.79 C ATOM 742 CD ARG A 51 -0.532 -1.487 -10.610 1.00 0.80 C ATOM 743 NE ARG A 51 -0.991 -2.360 -11.714 1.00 1.38 N ATOM 744 CZ ARG A 51 -0.562 -3.618 -11.967 1.00 1.81 C ATOM 745 NH1 ARG A 51 0.443 -4.148 -11.291 1.00 1.82 N ATOM 746 NH2 ARG A 51 -1.125 -4.327 -12.932 1.00 2.77 N ATOM 0 H ARG A 51 -0.763 2.572 -7.692 1.00 0.46 H new ATOM 0 HA ARG A 51 -2.495 2.058 -9.895 1.00 0.51 H new ATOM 0 HB2 ARG A 51 -0.213 1.053 -9.570 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.882 0.054 -8.296 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -2.486 -0.950 -9.894 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.884 0.085 -11.174 1.00 0.79 H new ATOM 0 HD2 ARG A 51 0.394 -0.989 -10.896 1.00 0.80 H new ATOM 0 HD3 ARG A 51 -0.311 -2.091 -9.730 1.00 0.80 H new ATOM 0 HE ARG A 51 -1.697 -1.977 -12.343 1.00 1.38 H new ATOM 0 HH11 ARG A 51 0.910 -3.607 -10.563 1.00 1.82 H new ATOM 0 HH12 ARG A 51 0.751 -5.098 -11.497 1.00 1.82 H new ATOM 0 HH21 ARG A 51 -1.882 -3.925 -13.485 1.00 2.77 H new ATOM 0 HH22 ARG A 51 -0.802 -5.275 -13.123 1.00 2.77 H new ATOM 760 N LEU A 52 -3.258 0.718 -6.948 1.00 0.41 N ATOM 761 CA LEU A 52 -4.367 0.143 -6.151 1.00 0.40 C ATOM 762 C LEU A 52 -5.524 1.113 -6.073 1.00 0.37 C ATOM 763 O LEU A 52 -6.695 0.724 -6.193 1.00 0.41 O ATOM 764 CB LEU A 52 -3.907 -0.202 -4.729 1.00 0.39 C ATOM 765 CG LEU A 52 -2.880 -1.320 -4.604 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.450 -1.489 -3.156 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.441 -2.629 -5.162 1.00 0.56 C ATOM 0 H LEU A 52 -2.385 0.827 -6.431 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.688 -0.771 -6.651 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.490 0.698 -4.277 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.784 -0.476 -4.143 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.002 -1.050 -5.190 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.716 -2.292 -3.086 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.007 -0.560 -2.797 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.318 -1.736 -2.545 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.693 -3.416 -5.064 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.336 -2.908 -4.606 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.694 -2.497 -6.214 1.00 0.56 H new ATOM 779 N GLU A 53 -5.168 2.368 -5.903 1.00 0.37 N ATOM 780 CA GLU A 53 -6.063 3.464 -5.789 1.00 0.38 C ATOM 781 C GLU A 53 -7.050 3.489 -6.944 1.00 0.40 C ATOM 782 O GLU A 53 -8.264 3.383 -6.752 1.00 0.44 O ATOM 783 CB GLU A 53 -5.258 4.725 -5.856 1.00 0.46 C ATOM 784 CG GLU A 53 -5.852 5.838 -5.129 1.00 0.64 C ATOM 785 CD GLU A 53 -5.243 7.147 -5.500 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.521 7.642 -6.578 1.00 1.52 O ATOM 787 OE2 GLU A 53 -4.448 7.693 -4.714 1.00 2.19 O ATOM 0 H GLU A 53 -4.190 2.650 -5.839 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.612 3.372 -4.852 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.262 4.532 -5.457 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -5.133 5.010 -6.900 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -6.923 5.869 -5.329 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -5.732 5.675 -4.058 1.00 0.64 H new ATOM 794 N SER A 54 -6.506 3.574 -8.130 1.00 0.44 N ATOM 795 CA SER A 54 -7.282 3.720 -9.335 1.00 0.51 C ATOM 796 C SER A 54 -7.927 2.392 -9.748 1.00 0.51 C ATOM 797 O SER A 54 -8.956 2.369 -10.423 1.00 0.58 O ATOM 798 CB SER A 54 -6.363 4.235 -10.434 1.00 0.61 C ATOM 799 OG SER A 54 -5.597 5.354 -9.960 1.00 1.18 O ATOM 0 H SER A 54 -5.499 3.543 -8.289 1.00 0.44 H new ATOM 0 HA SER A 54 -8.093 4.427 -9.161 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.693 3.439 -10.760 1.00 0.61 H new ATOM 0 HB3 SER A 54 -6.953 4.531 -11.302 1.00 0.61 H new ATOM 0 HG SER A 54 -4.826 5.030 -9.449 1.00 1.18 H new ATOM 805 N ARG A 55 -7.321 1.297 -9.324 1.00 0.49 N ATOM 806 CA ARG A 55 -7.793 -0.027 -9.675 1.00 0.53 C ATOM 807 C ARG A 55 -9.117 -0.314 -8.960 1.00 0.54 C ATOM 808 O ARG A 55 -10.052 -0.837 -9.561 1.00 0.67 O ATOM 809 CB ARG A 55 -6.722 -1.072 -9.290 1.00 0.60 C ATOM 810 CG ARG A 55 -6.666 -2.359 -10.132 1.00 0.76 C ATOM 811 CD ARG A 55 -7.890 -3.250 -10.000 1.00 0.93 C ATOM 812 NE ARG A 55 -7.708 -4.507 -10.738 1.00 1.46 N ATOM 813 CZ ARG A 55 -8.352 -5.661 -10.494 1.00 2.05 C ATOM 814 NH1 ARG A 55 -9.378 -5.698 -9.642 1.00 2.15 N ATOM 815 NH2 ARG A 55 -7.998 -6.761 -11.153 1.00 2.93 N ATOM 0 H ARG A 55 -6.492 1.302 -8.730 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.966 -0.083 -10.750 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.745 -0.591 -9.342 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.883 -1.355 -8.250 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -6.541 -2.088 -11.180 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -5.783 -2.930 -9.843 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -8.076 -3.466 -8.948 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -8.768 -2.726 -10.378 1.00 0.93 H new ATOM 0 HE ARG A 55 -7.033 -4.504 -11.503 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -9.680 -4.846 -9.170 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -9.861 -6.578 -9.463 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -7.243 -6.725 -11.838 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -8.482 -7.641 -10.974 1.00 2.93 H new ATOM 829 N TYR A 56 -9.200 0.049 -7.696 1.00 0.51 N ATOM 830 CA TYR A 56 -10.388 -0.251 -6.911 1.00 0.59 C ATOM 831 C TYR A 56 -11.326 0.938 -6.709 1.00 0.64 C ATOM 832 O TYR A 56 -12.523 0.748 -6.459 1.00 0.81 O ATOM 833 CB TYR A 56 -10.028 -0.938 -5.593 1.00 0.66 C ATOM 834 CG TYR A 56 -9.586 -2.375 -5.781 1.00 0.71 C ATOM 835 CD1 TYR A 56 -8.286 -2.661 -6.167 1.00 0.71 C ATOM 836 CD2 TYR A 56 -10.454 -3.441 -5.562 1.00 0.89 C ATOM 837 CE1 TYR A 56 -7.858 -3.960 -6.333 1.00 0.82 C ATOM 838 CE2 TYR A 56 -10.032 -4.753 -5.722 1.00 0.99 C ATOM 839 CZ TYR A 56 -8.819 -5.027 -6.142 1.00 0.95 C ATOM 840 OH TYR A 56 -8.283 -6.298 -6.268 1.00 1.09 O ATOM 0 H TYR A 56 -8.468 0.548 -7.191 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.965 -0.956 -7.510 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.231 -0.379 -5.103 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.891 -0.912 -4.928 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -7.595 -1.850 -6.341 1.00 0.71 H new ATOM 0 HD2 TYR A 56 -11.473 -3.244 -5.263 1.00 0.89 H new ATOM 0 HE1 TYR A 56 -6.834 -4.177 -6.598 1.00 0.82 H new ATOM 0 HE2 TYR A 56 -10.712 -5.561 -5.497 1.00 0.99 H new ATOM 0 HH TYR A 56 -7.408 -6.329 -5.828 1.00 1.09 H new ATOM 850 N GLY A 57 -10.813 2.141 -6.817 1.00 0.59 N ATOM 851 CA GLY A 57 -11.675 3.299 -6.712 1.00 0.67 C ATOM 852 C GLY A 57 -11.544 4.030 -5.405 1.00 0.66 C ATOM 853 O GLY A 57 -12.528 4.240 -4.684 1.00 0.88 O ATOM 0 H GLY A 57 -9.826 2.344 -6.974 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.448 3.986 -7.527 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.710 2.984 -6.840 1.00 0.67 H new ATOM 857 N VAL A 58 -10.342 4.401 -5.082 1.00 0.49 N ATOM 858 CA VAL A 58 -10.072 5.167 -3.891 1.00 0.47 C ATOM 859 C VAL A 58 -9.217 6.356 -4.255 1.00 0.44 C ATOM 860 O VAL A 58 -8.848 6.511 -5.428 1.00 0.46 O ATOM 861 CB VAL A 58 -9.417 4.349 -2.721 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.265 3.167 -2.349 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.034 3.876 -3.065 1.00 0.64 C ATOM 0 H VAL A 58 -9.514 4.183 -5.636 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.038 5.487 -3.500 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.346 5.029 -1.872 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -9.788 2.618 -1.537 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.248 3.511 -2.027 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.376 2.512 -3.213 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -7.622 3.315 -2.226 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.077 3.233 -3.944 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.397 4.735 -3.275 1.00 0.64 H new ATOM 873 N SER A 59 -8.932 7.194 -3.296 1.00 0.46 N ATOM 874 CA SER A 59 -8.064 8.318 -3.501 1.00 0.54 C ATOM 875 C SER A 59 -7.143 8.492 -2.287 1.00 0.51 C ATOM 876 O SER A 59 -7.621 8.655 -1.161 1.00 0.66 O ATOM 877 CB SER A 59 -8.906 9.577 -3.787 1.00 0.73 C ATOM 878 OG SER A 59 -9.957 9.754 -2.817 1.00 1.33 O ATOM 0 H SER A 59 -9.297 7.115 -2.347 1.00 0.46 H new ATOM 0 HA SER A 59 -7.426 8.148 -4.368 1.00 0.54 H new ATOM 0 HB2 SER A 59 -8.259 10.454 -3.785 1.00 0.73 H new ATOM 0 HB3 SER A 59 -9.341 9.504 -4.784 1.00 0.73 H new ATOM 0 HG SER A 59 -9.631 9.495 -1.930 1.00 1.33 H new ATOM 884 N ILE A 60 -5.843 8.381 -2.496 1.00 0.47 N ATOM 885 CA ILE A 60 -4.882 8.527 -1.429 1.00 0.44 C ATOM 886 C ILE A 60 -4.055 9.786 -1.692 1.00 0.35 C ATOM 887 O ILE A 60 -3.292 9.849 -2.674 1.00 0.37 O ATOM 888 CB ILE A 60 -3.926 7.284 -1.327 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.727 5.964 -1.203 1.00 0.73 C ATOM 890 CG2 ILE A 60 -2.940 7.429 -0.154 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.655 5.889 0.000 1.00 0.61 C ATOM 0 H ILE A 60 -5.430 8.188 -3.408 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.421 8.604 -0.485 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.349 7.245 -2.251 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.318 5.828 -2.109 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.024 5.133 -1.154 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.293 6.553 -0.112 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.332 8.322 -0.298 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.496 7.515 0.780 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.172 4.929 0.001 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.072 5.989 0.916 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.387 6.695 -0.054 1.00 0.61 H new ATOM 903 N PRO A 61 -4.231 10.830 -0.866 1.00 0.38 N ATOM 904 CA PRO A 61 -3.473 12.078 -0.997 1.00 0.40 C ATOM 905 C PRO A 61 -1.985 11.818 -0.844 1.00 0.34 C ATOM 906 O PRO A 61 -1.588 10.987 -0.024 1.00 0.30 O ATOM 907 CB PRO A 61 -3.976 12.932 0.171 1.00 0.52 C ATOM 908 CG PRO A 61 -5.292 12.348 0.533 1.00 0.57 C ATOM 909 CD PRO A 61 -5.187 10.883 0.250 1.00 0.50 C ATOM 0 HA PRO A 61 -3.610 12.552 -1.969 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.284 12.898 1.012 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.074 13.978 -0.118 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.522 12.527 1.583 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.093 12.801 -0.050 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -4.827 10.329 1.117 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.151 10.455 -0.024 1.00 0.50 H new ATOM 917 N ASP A 62 -1.178 12.517 -1.617 1.00 0.43 N ATOM 918 CA ASP A 62 0.281 12.336 -1.616 1.00 0.48 C ATOM 919 C ASP A 62 0.888 12.574 -0.231 1.00 0.43 C ATOM 920 O ASP A 62 1.832 11.895 0.153 1.00 0.47 O ATOM 921 CB ASP A 62 0.977 13.200 -2.693 1.00 0.71 C ATOM 922 CG ASP A 62 0.917 14.693 -2.446 1.00 1.29 C ATOM 923 OD1 ASP A 62 -0.127 15.297 -2.697 1.00 1.64 O ATOM 924 OD2 ASP A 62 1.925 15.287 -1.972 1.00 2.10 O ATOM 0 H ASP A 62 -1.505 13.230 -2.269 1.00 0.43 H new ATOM 0 HA ASP A 62 0.463 11.293 -1.875 1.00 0.48 H new ATOM 0 HB2 ASP A 62 2.022 12.899 -2.760 1.00 0.71 H new ATOM 0 HB3 ASP A 62 0.521 12.987 -3.660 1.00 0.71 H new ATOM 929 N ASP A 63 0.304 13.494 0.536 1.00 0.46 N ATOM 930 CA ASP A 63 0.753 13.745 1.920 1.00 0.55 C ATOM 931 C ASP A 63 0.503 12.538 2.772 1.00 0.46 C ATOM 932 O ASP A 63 1.367 12.093 3.515 1.00 0.52 O ATOM 933 CB ASP A 63 0.036 14.942 2.553 1.00 0.78 C ATOM 934 CG ASP A 63 0.524 16.263 2.055 1.00 1.38 C ATOM 935 OD1 ASP A 63 0.002 16.759 1.039 1.00 2.18 O ATOM 936 OD2 ASP A 63 1.431 16.844 2.681 1.00 1.57 O ATOM 0 H ASP A 63 -0.476 14.078 0.233 1.00 0.46 H new ATOM 0 HA ASP A 63 1.819 13.966 1.870 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -1.033 14.861 2.355 1.00 0.78 H new ATOM 0 HB3 ASP A 63 0.164 14.901 3.635 1.00 0.78 H new ATOM 941 N VAL A 64 -0.676 11.985 2.627 1.00 0.42 N ATOM 942 CA VAL A 64 -1.081 10.821 3.380 1.00 0.43 C ATOM 943 C VAL A 64 -0.267 9.607 2.929 1.00 0.38 C ATOM 944 O VAL A 64 0.167 8.814 3.745 1.00 0.47 O ATOM 945 CB VAL A 64 -2.597 10.554 3.206 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.032 9.347 4.013 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.399 11.777 3.630 1.00 0.58 C ATOM 0 H VAL A 64 -1.386 12.330 1.981 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.892 11.003 4.438 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.785 10.349 2.152 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.100 9.182 3.873 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.482 8.468 3.678 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.827 9.522 5.069 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.463 11.576 3.503 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.195 12.001 4.677 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -3.115 12.630 3.014 1.00 0.58 H new ATOM 957 N ALA A 65 -0.040 9.501 1.625 1.00 0.31 N ATOM 958 CA ALA A 65 0.768 8.425 1.045 1.00 0.35 C ATOM 959 C ALA A 65 2.216 8.514 1.529 1.00 0.43 C ATOM 960 O ALA A 65 2.912 7.524 1.613 1.00 0.53 O ATOM 961 CB ALA A 65 0.725 8.482 -0.476 1.00 0.40 C ATOM 0 H ALA A 65 -0.409 10.157 0.936 1.00 0.31 H new ATOM 0 HA ALA A 65 0.348 7.474 1.373 1.00 0.35 H new ATOM 0 HB1 ALA A 65 1.331 7.675 -0.888 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.305 8.372 -0.815 1.00 0.40 H new ATOM 0 HB3 ALA A 65 1.118 9.440 -0.815 1.00 0.40 H new ATOM 967 N GLY A 66 2.655 9.705 1.836 1.00 0.48 N ATOM 968 CA GLY A 66 3.973 9.873 2.371 1.00 0.61 C ATOM 969 C GLY A 66 4.001 9.588 3.859 1.00 0.63 C ATOM 970 O GLY A 66 5.041 9.226 4.410 1.00 0.88 O ATOM 0 H GLY A 66 2.121 10.567 1.725 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.665 9.205 1.857 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.316 10.891 2.187 1.00 0.61 H new ATOM 974 N ARG A 67 2.852 9.710 4.501 1.00 0.56 N ATOM 975 CA ARG A 67 2.752 9.539 5.942 1.00 0.63 C ATOM 976 C ARG A 67 2.250 8.125 6.314 1.00 0.51 C ATOM 977 O ARG A 67 2.019 7.818 7.480 1.00 0.69 O ATOM 978 CB ARG A 67 1.863 10.649 6.558 1.00 0.84 C ATOM 979 CG ARG A 67 1.915 10.746 8.089 1.00 1.49 C ATOM 980 CD ARG A 67 3.345 10.963 8.567 1.00 2.24 C ATOM 981 NE ARG A 67 3.455 11.090 10.028 1.00 2.85 N ATOM 982 CZ ARG A 67 4.536 10.753 10.747 1.00 3.81 C ATOM 983 NH1 ARG A 67 5.523 10.040 10.185 1.00 4.32 N ATOM 984 NH2 ARG A 67 4.607 11.082 12.044 1.00 4.63 N ATOM 0 H ARG A 67 1.967 9.929 4.043 1.00 0.56 H new ATOM 0 HA ARG A 67 3.751 9.636 6.367 1.00 0.63 H new ATOM 0 HB2 ARG A 67 2.163 11.609 6.138 1.00 0.84 H new ATOM 0 HB3 ARG A 67 0.830 10.477 6.255 1.00 0.84 H new ATOM 0 HG2 ARG A 67 1.284 11.568 8.428 1.00 1.49 H new ATOM 0 HG3 ARG A 67 1.513 9.834 8.530 1.00 1.49 H new ATOM 0 HD2 ARG A 67 3.963 10.129 8.234 1.00 2.24 H new ATOM 0 HD3 ARG A 67 3.745 11.863 8.100 1.00 2.24 H new ATOM 0 HE ARG A 67 2.650 11.462 10.532 1.00 2.85 H new ATOM 0 HH11 ARG A 67 5.453 9.753 9.209 1.00 4.32 H new ATOM 0 HH12 ARG A 67 6.344 9.785 10.734 1.00 4.32 H new ATOM 0 HH21 ARG A 67 3.839 11.589 12.484 1.00 4.63 H new ATOM 0 HH22 ARG A 67 5.429 10.826 12.591 1.00 4.63 H new ATOM 998 N VAL A 68 2.078 7.264 5.334 1.00 0.39 N ATOM 999 CA VAL A 68 1.732 5.887 5.642 1.00 0.37 C ATOM 1000 C VAL A 68 2.992 5.114 5.998 1.00 0.38 C ATOM 1001 O VAL A 68 3.697 4.603 5.147 1.00 0.58 O ATOM 1002 CB VAL A 68 0.860 5.167 4.547 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.525 5.759 4.526 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.457 5.256 3.154 1.00 0.42 C ATOM 0 H VAL A 68 2.168 7.481 4.341 1.00 0.39 H new ATOM 0 HA VAL A 68 1.072 5.910 6.509 1.00 0.37 H new ATOM 0 HB VAL A 68 0.828 4.112 4.821 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.124 5.257 3.766 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.992 5.627 5.502 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.463 6.822 4.294 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.808 4.740 2.446 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.550 6.303 2.864 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.442 4.789 3.150 1.00 0.42 H new ATOM 1014 N ASP A 69 3.347 5.213 7.264 1.00 0.43 N ATOM 1015 CA ASP A 69 4.543 4.581 7.833 1.00 0.52 C ATOM 1016 C ASP A 69 4.562 3.077 7.644 1.00 0.35 C ATOM 1017 O ASP A 69 5.604 2.494 7.310 1.00 0.33 O ATOM 1018 CB ASP A 69 4.677 4.912 9.325 1.00 0.81 C ATOM 1019 CG ASP A 69 5.043 6.352 9.593 1.00 1.27 C ATOM 1020 OD1 ASP A 69 4.140 7.216 9.591 1.00 2.03 O ATOM 1021 OD2 ASP A 69 6.224 6.650 9.809 1.00 1.49 O ATOM 0 H ASP A 69 2.808 5.744 7.948 1.00 0.43 H new ATOM 0 HA ASP A 69 5.392 4.992 7.287 1.00 0.52 H new ATOM 0 HB2 ASP A 69 3.735 4.686 9.825 1.00 0.81 H new ATOM 0 HB3 ASP A 69 5.435 4.265 9.766 1.00 0.81 H new ATOM 1026 N THR A 70 3.440 2.449 7.860 1.00 0.32 N ATOM 1027 CA THR A 70 3.336 1.019 7.746 1.00 0.27 C ATOM 1028 C THR A 70 2.362 0.672 6.622 1.00 0.25 C ATOM 1029 O THR A 70 1.498 1.493 6.266 1.00 0.28 O ATOM 1030 CB THR A 70 2.799 0.412 9.063 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.510 0.974 9.345 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.741 0.694 10.223 1.00 0.41 C ATOM 0 H THR A 70 2.570 2.914 8.120 1.00 0.32 H new ATOM 0 HA THR A 70 4.325 0.613 7.535 1.00 0.27 H new ATOM 0 HB THR A 70 2.723 -0.669 8.943 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.571 1.555 10.132 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.337 0.255 11.135 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.718 0.258 10.013 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.845 1.771 10.354 1.00 0.41 H new ATOM 1040 N PRO A 71 2.478 -0.532 6.024 1.00 0.26 N ATOM 1041 CA PRO A 71 1.520 -1.008 5.016 1.00 0.27 C ATOM 1042 C PRO A 71 0.111 -1.140 5.601 1.00 0.25 C ATOM 1043 O PRO A 71 -0.889 -1.130 4.867 1.00 0.27 O ATOM 1044 CB PRO A 71 2.066 -2.383 4.625 1.00 0.33 C ATOM 1045 CG PRO A 71 3.509 -2.321 4.974 1.00 0.37 C ATOM 1046 CD PRO A 71 3.581 -1.492 6.214 1.00 0.31 C ATOM 0 HA PRO A 71 1.428 -0.323 4.174 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.560 -3.181 5.169 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.922 -2.580 3.563 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.915 -3.318 5.144 1.00 0.37 H new ATOM 0 HG3 PRO A 71 4.090 -1.873 4.167 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.444 -2.094 7.112 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.544 -0.990 6.310 1.00 0.31 H new ATOM 1054 N ARG A 72 0.043 -1.227 6.931 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.213 -1.332 7.634 1.00 0.28 C ATOM 1056 C ARG A 72 -2.014 -0.055 7.418 1.00 0.27 C ATOM 1057 O ARG A 72 -3.207 -0.103 7.159 1.00 0.34 O ATOM 1058 CB ARG A 72 -0.982 -1.578 9.135 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.240 -1.936 9.896 1.00 0.80 C ATOM 1060 CD ARG A 72 -1.939 -2.304 11.338 1.00 1.03 C ATOM 1061 NE ARG A 72 -3.126 -2.851 11.991 1.00 1.35 N ATOM 1062 CZ ARG A 72 -3.151 -3.493 13.176 1.00 2.07 C ATOM 1063 NH1 ARG A 72 -2.115 -3.450 14.003 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -4.246 -4.121 13.547 1.00 2.59 N ATOM 0 H ARG A 72 0.862 -1.226 7.539 1.00 0.24 H new ATOM 0 HA ARG A 72 -1.772 -2.182 7.242 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.255 -2.382 9.254 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.543 -0.683 9.577 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -2.932 -1.094 9.872 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -2.738 -2.771 9.404 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.131 -3.035 11.371 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -1.594 -1.423 11.879 1.00 1.03 H new ATOM 0 HE ARG A 72 -4.016 -2.737 11.506 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -1.279 -2.924 13.747 1.00 2.71 H new ATOM 0 HH12 ARG A 72 -2.154 -3.943 14.895 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -5.066 -4.119 12.940 1.00 2.59 H new ATOM 0 HH22 ARG A 72 -4.275 -4.610 14.442 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.318 1.081 7.463 1.00 0.24 N ATOM 1079 CA GLU A 73 -1.921 2.394 7.250 1.00 0.28 C ATOM 1080 C GLU A 73 -2.547 2.489 5.857 1.00 0.25 C ATOM 1081 O GLU A 73 -3.689 2.914 5.713 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.862 3.491 7.405 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.235 3.578 8.782 1.00 0.46 C ATOM 1084 CD GLU A 73 -1.213 4.003 9.839 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -1.943 3.161 10.378 1.00 1.97 O ATOM 1086 OE2 GLU A 73 -1.266 5.206 10.152 1.00 1.36 O ATOM 0 H GLU A 73 -0.316 1.115 7.649 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.703 2.530 7.997 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.073 3.321 6.672 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.317 4.452 7.167 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.182 2.607 9.049 1.00 0.46 H new ATOM 0 HG3 GLU A 73 0.594 4.285 8.755 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.800 2.044 4.848 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.239 2.114 3.444 1.00 0.25 C ATOM 1095 C LEU A 74 -3.507 1.272 3.267 1.00 0.25 C ATOM 1096 O LEU A 74 -4.495 1.725 2.674 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.103 1.604 2.514 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.090 2.087 1.036 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.189 1.639 0.353 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.283 1.566 0.247 1.00 0.88 C ATOM 0 H LEU A 74 -0.878 1.626 4.973 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.464 3.147 3.177 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.152 1.887 2.965 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.142 0.515 2.508 1.00 0.28 H new ATOM 0 HG LEU A 74 -1.148 3.175 1.057 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.188 1.982 -0.682 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.047 2.062 0.875 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.251 0.551 0.374 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.228 1.931 -0.779 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.270 0.476 0.246 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.206 1.917 0.708 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.491 0.068 3.818 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.630 -0.820 3.716 1.00 0.29 C ATOM 1114 C LEU A 75 -5.812 -0.276 4.506 1.00 0.29 C ATOM 1115 O LEU A 75 -6.943 -0.373 4.064 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.264 -2.242 4.165 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.387 -3.295 4.114 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -5.995 -3.398 2.716 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -4.855 -4.650 4.553 1.00 0.45 C ATOM 0 H LEU A 75 -2.701 -0.313 4.339 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.925 -0.873 2.668 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.440 -2.593 3.544 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.892 -2.190 5.188 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.173 -2.978 4.799 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.784 -4.150 2.717 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.414 -2.433 2.429 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.222 -3.684 2.003 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.658 -5.386 4.513 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.048 -4.957 3.888 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.478 -4.580 5.573 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.533 0.343 5.636 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.572 0.919 6.493 1.00 0.32 C ATOM 1133 C ASP A 76 -7.249 2.091 5.800 1.00 0.29 C ATOM 1134 O ASP A 76 -8.467 2.292 5.921 1.00 0.33 O ATOM 1135 CB ASP A 76 -5.989 1.351 7.835 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.005 2.020 8.716 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.983 1.356 9.127 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -6.831 3.221 9.035 1.00 0.54 O ATOM 0 H ASP A 76 -4.585 0.465 5.993 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.323 0.151 6.680 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.585 0.479 8.349 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.157 2.033 7.663 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.464 2.850 5.064 1.00 0.24 N ATOM 1144 CA LEU A 77 -6.977 3.939 4.249 1.00 0.24 C ATOM 1145 C LEU A 77 -7.952 3.398 3.234 1.00 0.24 C ATOM 1146 O LEU A 77 -9.106 3.819 3.171 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.851 4.632 3.505 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.853 5.417 4.328 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.802 5.994 3.412 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.549 6.525 5.114 1.00 0.44 C ATOM 0 H LEU A 77 -5.452 2.732 5.012 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.469 4.653 4.910 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.303 3.876 2.943 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.296 5.311 2.777 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.379 4.750 5.048 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.079 6.561 3.999 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.291 5.185 2.890 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.276 6.653 2.684 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.811 7.075 5.698 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.045 7.205 4.422 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.288 6.086 5.784 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.499 2.415 2.482 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.302 1.822 1.450 1.00 0.25 C ATOM 1164 C ILE A 78 -9.493 1.046 2.041 1.00 0.29 C ATOM 1165 O ILE A 78 -10.555 0.994 1.446 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.445 0.969 0.466 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.450 1.890 -0.274 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.311 0.209 -0.524 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.642 1.211 -1.365 1.00 0.32 C ATOM 0 H ILE A 78 -6.567 2.011 2.574 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.726 2.630 0.853 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.895 0.226 1.043 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -7.003 2.719 -0.714 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.762 2.318 0.455 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.675 -0.373 -1.192 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.979 -0.461 0.017 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.901 0.915 -1.108 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.972 1.937 -1.827 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.056 0.400 -0.932 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.317 0.808 -2.120 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.318 0.511 3.240 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.408 -0.156 3.978 1.00 0.41 C ATOM 1183 C ASN A 79 -11.571 0.788 4.200 1.00 0.41 C ATOM 1184 O ASN A 79 -12.731 0.410 4.045 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.945 -0.716 5.342 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.518 -2.184 5.327 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -9.676 -2.894 6.325 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -8.967 -2.652 4.237 1.00 0.71 N ATOM 0 H ASN A 79 -8.427 0.521 3.736 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.725 -0.993 3.357 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.110 -0.114 5.700 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.756 -0.596 6.061 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -8.657 -3.623 4.199 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -8.847 -2.046 3.425 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.262 2.012 4.544 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.295 2.988 4.764 1.00 0.45 C ATOM 1197 C GLY A 80 -12.800 3.567 3.469 1.00 0.43 C ATOM 1198 O GLY A 80 -13.999 3.708 3.267 1.00 0.55 O ATOM 0 H GLY A 80 -10.310 2.354 4.677 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.122 2.527 5.303 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.910 3.789 5.395 1.00 0.45 H new ATOM 1202 N ALA A 81 -11.884 3.823 2.562 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.190 4.470 1.305 1.00 0.36 C ATOM 1204 C ALA A 81 -13.053 3.584 0.425 1.00 0.34 C ATOM 1205 O ALA A 81 -13.985 4.057 -0.225 1.00 0.42 O ATOM 1206 CB ALA A 81 -10.912 4.857 0.600 1.00 0.38 C ATOM 0 H ALA A 81 -10.898 3.586 2.676 1.00 0.34 H new ATOM 0 HA ALA A 81 -12.762 5.375 1.512 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.151 5.344 -0.346 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.344 5.543 1.228 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.317 3.964 0.408 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.764 2.298 0.431 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.541 1.347 -0.325 1.00 0.31 C ATOM 1214 C LEU A 82 -14.891 1.086 0.318 1.00 0.40 C ATOM 1215 O LEU A 82 -15.808 0.627 -0.344 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.781 0.041 -0.568 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.753 0.040 -1.711 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -11.102 -1.326 -1.836 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.432 0.412 -3.020 1.00 0.41 C ATOM 0 H LEU A 82 -11.991 1.889 0.956 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.721 1.799 -1.300 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.265 -0.228 0.353 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.510 -0.745 -0.766 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.981 0.776 -1.487 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.377 -1.310 -2.650 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.596 -1.574 -0.903 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.866 -2.075 -2.045 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.697 0.409 -3.825 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -13.216 -0.312 -3.242 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.870 1.406 -2.933 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.011 1.388 1.602 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.285 1.260 2.297 1.00 0.56 C ATOM 1233 C ALA A 83 -17.166 2.451 1.945 1.00 0.67 C ATOM 1234 O ALA A 83 -18.382 2.336 1.814 1.00 0.80 O ATOM 1235 CB ALA A 83 -16.076 1.165 3.803 1.00 0.67 C ATOM 0 H ALA A 83 -14.243 1.723 2.184 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.778 0.341 1.978 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -17.042 1.070 4.299 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.464 0.293 4.031 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.573 2.064 4.158 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.531 3.597 1.760 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.224 4.809 1.352 1.00 1.04 C ATOM 1243 C GLU A 84 -17.626 4.717 -0.115 1.00 1.08 C ATOM 1244 O GLU A 84 -18.552 5.381 -0.565 1.00 1.41 O ATOM 1245 CB GLU A 84 -16.343 6.034 1.579 1.00 1.29 C ATOM 1246 CG GLU A 84 -15.976 6.265 3.031 1.00 1.69 C ATOM 1247 CD GLU A 84 -15.067 7.445 3.212 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -15.566 8.579 3.344 1.00 2.44 O ATOM 1249 OE2 GLU A 84 -13.833 7.266 3.232 1.00 3.00 O ATOM 0 H GLU A 84 -15.526 3.714 1.888 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.123 4.912 1.959 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -15.428 5.925 0.996 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -16.859 6.916 1.200 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -16.885 6.418 3.613 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -15.491 5.373 3.426 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.925 3.881 -0.849 1.00 1.08 N ATOM 1257 CA ALA A 85 -17.190 3.681 -2.258 1.00 1.26 C ATOM 1258 C ALA A 85 -17.940 2.369 -2.494 1.00 1.86 C ATOM 1259 O ALA A 85 -18.042 1.903 -3.625 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.884 3.691 -3.039 1.00 1.50 C ATOM 0 H ALA A 85 -16.154 3.320 -0.486 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.821 4.498 -2.608 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -16.092 3.540 -4.098 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -15.385 4.650 -2.901 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -15.238 2.890 -2.678 1.00 1.50 H new ATOM 1266 N ALA A 86 -18.464 1.786 -1.437 1.00 2.51 N ATOM 1267 CA ALA A 86 -19.201 0.547 -1.544 1.00 3.40 C ATOM 1268 C ALA A 86 -20.668 0.853 -1.720 1.00 3.97 C ATOM 1269 O ALA A 86 -21.362 1.111 -0.721 1.00 4.31 O ATOM 1270 CB ALA A 86 -18.972 -0.333 -0.323 1.00 4.16 C ATOM 1271 OXT ALA A 86 -21.141 0.892 -2.870 1.00 4.46 O ATOM 0 H ALA A 86 -18.392 2.154 -0.488 1.00 2.51 H new ATOM 0 HA ALA A 86 -18.844 -0.005 -2.414 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -19.538 -1.258 -0.430 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -17.911 -0.565 -0.236 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -19.303 0.193 0.572 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 9.477 10.417 1.379 1.00 1.21 P HETATM 1279 O26 SXM A 87 10.895 10.835 1.246 1.00 1.74 O HETATM 1280 O23 SXM A 87 8.960 10.037 2.743 1.00 1.80 O HETATM 1281 O27 SXM A 87 8.578 11.575 0.835 1.00 1.38 O HETATM 1282 C28 SXM A 87 8.677 12.883 1.498 1.00 1.45 C HETATM 1283 C29 SXM A 87 7.740 13.894 0.835 1.00 1.80 C HETATM 1284 C30 SXM A 87 6.326 13.416 1.092 1.00 2.11 C HETATM 1285 C31 SXM A 87 7.926 15.287 1.452 1.00 2.36 C HETATM 1286 C32 SXM A 87 8.012 13.949 -0.724 1.00 2.39 C HETATM 1287 O33 SXM A 87 7.551 12.737 -1.346 1.00 2.90 O HETATM 1288 C34 SXM A 87 9.507 14.066 -1.036 1.00 3.07 C HETATM 1289 O35 SXM A 87 10.239 14.925 -0.537 1.00 3.59 O HETATM 1290 N36 SXM A 87 9.917 13.163 -1.892 1.00 3.60 N HETATM 1291 C37 SXM A 87 11.275 13.011 -2.393 1.00 4.62 C HETATM 1292 C38 SXM A 87 11.469 11.654 -3.073 1.00 5.30 C HETATM 1293 C39 SXM A 87 12.874 11.412 -3.663 1.00 5.85 C HETATM 1294 O40 SXM A 87 13.191 10.304 -4.115 1.00 6.03 O HETATM 1295 N41 SXM A 87 13.692 12.451 -3.665 1.00 6.44 N HETATM 1296 C42 SXM A 87 15.057 12.429 -4.184 1.00 7.23 C HETATM 1297 C43 SXM A 87 15.578 13.822 -4.584 1.00 7.98 C HETATM 1298 S1 SXM A 87 14.727 14.435 -5.985 1.00 8.65 S HETATM 1299 C1 SXM A 87 13.214 14.931 -5.259 1.00 9.38 C HETATM 1300 O1 SXM A 87 13.044 15.129 -4.026 1.00 9.42 O HETATM 1301 C2 SXM A 87 12.052 15.045 -6.232 1.00 10.27 C HETATM 1302 C3 SXM A 87 12.095 16.223 -7.194 1.00 10.74 C HETATM 1303 O3A SXM A 87 13.035 17.047 -7.139 1.00 10.77 O HETATM 1304 O3B SXM A 87 11.163 16.353 -8.024 1.00 11.31 O HETATM 0 HO3B SXM A 87 11.315 17.157 -8.563 1.00 11.31 H new HETATM 0 HO33 SXM A 87 7.813 11.968 -0.798 1.00 2.90 H new HETATM 0 HN41 SXM A 87 13.346 13.329 -3.277 1.00 6.44 H new HETATM 0 HN36 SXM A 87 9.219 12.505 -2.240 1.00 3.60 H new HETATM 0 H43A SXM A 87 15.456 14.513 -3.750 1.00 7.98 H new HETATM 0 H42A SXM A 87 15.719 12.004 -3.429 1.00 7.23 H new HETATM 0 H38A SXM A 87 11.256 10.868 -2.348 1.00 5.30 H new HETATM 0 H37A SXM A 87 11.495 13.810 -3.101 1.00 4.62 H new HETATM 0 H31B SXM A 87 7.703 15.245 2.518 1.00 2.36 H new HETATM 0 H31A SXM A 87 8.956 15.614 1.309 1.00 2.36 H new HETATM 0 H30B SXM A 87 6.193 12.424 0.659 1.00 2.11 H new HETATM 0 H30A SXM A 87 6.147 13.370 2.166 1.00 2.11 H new HETATM 0 H28A SXM A 87 8.424 12.782 2.553 1.00 1.45 H new HETATM 0 H43 SXM A 87 16.645 13.767 -4.798 1.00 7.98 H new HETATM 0 H42 SXM A 87 15.098 11.770 -5.051 1.00 7.23 H new HETATM 0 H38 SXM A 87 10.735 11.558 -3.873 1.00 5.30 H new HETATM 0 H37 SXM A 87 11.982 13.112 -1.569 1.00 4.62 H new HETATM 0 H32 SXM A 87 7.484 14.823 -1.104 1.00 2.39 H new HETATM 0 H31 SXM A 87 7.251 15.993 0.968 1.00 2.36 H new HETATM 0 H30 SXM A 87 5.619 14.109 0.636 1.00 2.11 H new HETATM 0 H2A SXM A 87 12.003 14.127 -6.817 1.00 10.27 H new HETATM 0 H28 SXM A 87 9.704 13.245 1.450 1.00 1.45 H new HETATM 0 H2 SXM A 87 11.128 15.106 -5.657 1.00 10.27 H new