USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 630 hydrogens (0 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 -159:sc= 1.27 USER MOD Set 1.2: A 48 THR OG1 : rot 76:sc= 2.34 USER MOD Single : A 1 MET CE :methyl 159:sc= -0.146 (180deg=-0.655) USER MOD Single : A 1 MET N :NH3+ 169:sc= 0.141 (180deg=-0.0107) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -89:sc= 1.23 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0817 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -15:sc= 1.16 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 175:sc= -2.09! USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl -176:sc= -2.06 (180deg=-2.25) USER MOD Single : A 54 SER OG : rot 81:sc= 1 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -150:sc= -0.879 USER MOD Single : A 79 ASN : amide:sc= -0.537 X(o=-0.54,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.447 10.039 1.488 1.00 5.55 N ATOM 2 CA MET A 1 -14.129 9.653 1.966 1.00 4.81 C ATOM 3 C MET A 1 -13.478 8.692 0.983 1.00 4.08 C ATOM 4 O MET A 1 -12.249 8.552 0.959 1.00 4.33 O ATOM 5 CB MET A 1 -14.192 8.997 3.365 1.00 5.00 C ATOM 6 CG MET A 1 -14.779 9.871 4.481 1.00 5.78 C ATOM 7 SD MET A 1 -16.580 10.113 4.356 1.00 6.34 S ATOM 8 CE MET A 1 -17.165 8.428 4.594 1.00 6.63 C ATOM 0 H1 MET A 1 -15.957 10.540 2.243 1.00 5.55 H new ATOM 0 H2 MET A 1 -15.348 10.664 0.663 1.00 5.55 H new ATOM 0 H3 MET A 1 -15.980 9.189 1.216 1.00 5.55 H new ATOM 0 HA MET A 1 -13.532 10.562 2.047 1.00 4.81 H new ATOM 0 HB2 MET A 1 -14.785 8.085 3.293 1.00 5.00 H new ATOM 0 HB3 MET A 1 -13.184 8.700 3.653 1.00 5.00 H new ATOM 0 HG2 MET A 1 -14.549 9.416 5.445 1.00 5.78 H new ATOM 0 HG3 MET A 1 -14.289 10.844 4.463 1.00 5.78 H new ATOM 0 HE1 MET A 1 -18.207 8.446 4.914 1.00 6.63 H new ATOM 0 HE2 MET A 1 -17.083 7.879 3.656 1.00 6.63 H new ATOM 0 HE3 MET A 1 -16.560 7.937 5.356 1.00 6.63 H new ATOM 20 N ALA A 2 -14.288 8.034 0.165 1.00 3.63 N ATOM 21 CA ALA A 2 -13.796 7.092 -0.803 1.00 3.34 C ATOM 22 C ALA A 2 -13.183 7.809 -1.990 1.00 2.29 C ATOM 23 O ALA A 2 -13.865 8.524 -2.729 1.00 2.60 O ATOM 24 CB ALA A 2 -14.909 6.160 -1.255 1.00 4.09 C ATOM 0 H ALA A 2 -15.302 8.145 0.162 1.00 3.63 H new ATOM 0 HA ALA A 2 -13.017 6.493 -0.330 1.00 3.34 H new ATOM 0 HB1 ALA A 2 -14.517 5.454 -1.988 1.00 4.09 H new ATOM 0 HB2 ALA A 2 -15.297 5.613 -0.396 1.00 4.09 H new ATOM 0 HB3 ALA A 2 -15.711 6.744 -1.706 1.00 4.09 H new ATOM 30 N THR A 3 -11.908 7.646 -2.140 1.00 1.66 N ATOM 31 CA THR A 3 -11.173 8.198 -3.229 1.00 1.24 C ATOM 32 C THR A 3 -10.072 7.227 -3.528 1.00 1.06 C ATOM 33 O THR A 3 -9.430 6.691 -2.612 1.00 1.81 O ATOM 34 CB THR A 3 -10.660 9.651 -2.916 1.00 2.06 C ATOM 35 OG1 THR A 3 -10.074 10.251 -4.077 1.00 2.62 O ATOM 36 CG2 THR A 3 -9.661 9.683 -1.766 1.00 2.77 C ATOM 0 H THR A 3 -11.334 7.110 -1.489 1.00 1.66 H new ATOM 0 HA THR A 3 -11.802 8.326 -4.110 1.00 1.24 H new ATOM 0 HB THR A 3 -11.536 10.225 -2.614 1.00 2.06 H new ATOM 0 HG1 THR A 3 -9.764 11.154 -3.857 1.00 2.62 H new ATOM 0 HG21 THR A 3 -9.339 10.710 -1.592 1.00 2.77 H new ATOM 0 HG22 THR A 3 -10.132 9.293 -0.864 1.00 2.77 H new ATOM 0 HG23 THR A 3 -8.796 9.070 -2.018 1.00 2.77 H new ATOM 44 N LEU A 4 -9.946 6.906 -4.780 1.00 0.89 N ATOM 45 CA LEU A 4 -9.060 5.897 -5.214 1.00 0.69 C ATOM 46 C LEU A 4 -7.613 6.313 -5.027 1.00 0.63 C ATOM 47 O LEU A 4 -7.272 7.495 -5.108 1.00 0.87 O ATOM 48 CB LEU A 4 -9.299 5.585 -6.662 1.00 0.83 C ATOM 49 CG LEU A 4 -8.812 4.236 -7.078 1.00 1.14 C ATOM 50 CD1 LEU A 4 -9.719 3.156 -6.510 1.00 1.27 C ATOM 51 CD2 LEU A 4 -8.655 4.127 -8.576 1.00 1.51 C ATOM 0 H LEU A 4 -10.470 7.352 -5.533 1.00 0.89 H new ATOM 0 HA LEU A 4 -9.249 5.011 -4.608 1.00 0.69 H new ATOM 0 HB2 LEU A 4 -10.367 5.654 -6.867 1.00 0.83 H new ATOM 0 HB3 LEU A 4 -8.808 6.342 -7.273 1.00 0.83 H new ATOM 0 HG LEU A 4 -7.814 4.089 -6.664 1.00 1.14 H new ATOM 0 HD11 LEU A 4 -9.355 2.176 -6.819 1.00 1.27 H new ATOM 0 HD12 LEU A 4 -9.719 3.216 -5.422 1.00 1.27 H new ATOM 0 HD13 LEU A 4 -10.733 3.300 -6.882 1.00 1.27 H new ATOM 0 HD21 LEU A 4 -8.299 3.129 -8.833 1.00 1.51 H new ATOM 0 HD22 LEU A 4 -9.617 4.304 -9.057 1.00 1.51 H new ATOM 0 HD23 LEU A 4 -7.935 4.869 -8.921 1.00 1.51 H new ATOM 63 N LEU A 5 -6.788 5.342 -4.795 1.00 0.49 N ATOM 64 CA LEU A 5 -5.395 5.549 -4.600 1.00 0.44 C ATOM 65 C LEU A 5 -4.689 5.264 -5.890 1.00 0.39 C ATOM 66 O LEU A 5 -4.924 4.216 -6.500 1.00 0.42 O ATOM 67 CB LEU A 5 -4.856 4.575 -3.549 1.00 0.47 C ATOM 68 CG LEU A 5 -5.490 4.606 -2.163 1.00 0.53 C ATOM 69 CD1 LEU A 5 -4.805 3.596 -1.262 1.00 0.80 C ATOM 70 CD2 LEU A 5 -5.415 5.996 -1.559 1.00 0.79 C ATOM 0 H LEU A 5 -7.073 4.365 -4.735 1.00 0.49 H new ATOM 0 HA LEU A 5 -5.230 6.575 -4.271 1.00 0.44 H new ATOM 0 HB2 LEU A 5 -4.961 3.564 -3.943 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -3.789 4.763 -3.434 1.00 0.47 H new ATOM 0 HG LEU A 5 -6.543 4.342 -2.258 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -5.262 3.622 -0.273 1.00 0.80 H new ATOM 0 HD12 LEU A 5 -4.914 2.598 -1.686 1.00 0.80 H new ATOM 0 HD13 LEU A 5 -3.746 3.841 -1.179 1.00 0.80 H new ATOM 0 HD21 LEU A 5 -5.875 5.989 -0.571 1.00 0.79 H new ATOM 0 HD22 LEU A 5 -4.372 6.299 -1.472 1.00 0.79 H new ATOM 0 HD23 LEU A 5 -5.945 6.700 -2.200 1.00 0.79 H new ATOM 82 N THR A 6 -3.865 6.171 -6.326 1.00 0.38 N ATOM 83 CA THR A 6 -3.054 5.919 -7.469 1.00 0.40 C ATOM 84 C THR A 6 -1.697 5.461 -6.963 1.00 0.34 C ATOM 85 O THR A 6 -1.534 5.258 -5.750 1.00 0.30 O ATOM 86 CB THR A 6 -2.878 7.185 -8.335 1.00 0.51 C ATOM 87 OG1 THR A 6 -2.172 8.188 -7.578 1.00 0.56 O ATOM 88 CG2 THR A 6 -4.236 7.737 -8.751 1.00 0.63 C ATOM 0 H THR A 6 -3.740 7.091 -5.904 1.00 0.38 H new ATOM 0 HA THR A 6 -3.530 5.163 -8.094 1.00 0.40 H new ATOM 0 HB THR A 6 -2.312 6.923 -9.229 1.00 0.51 H new ATOM 0 HG1 THR A 6 -2.814 8.730 -7.074 1.00 0.56 H new ATOM 0 HG21 THR A 6 -4.095 8.629 -9.361 1.00 0.63 H new ATOM 0 HG22 THR A 6 -4.773 6.984 -9.328 1.00 0.63 H new ATOM 0 HG23 THR A 6 -4.813 7.993 -7.862 1.00 0.63 H new ATOM 96 N THR A 7 -0.738 5.327 -7.845 1.00 0.37 N ATOM 97 CA THR A 7 0.616 4.979 -7.483 1.00 0.37 C ATOM 98 C THR A 7 1.177 6.001 -6.465 1.00 0.35 C ATOM 99 O THR A 7 1.846 5.636 -5.492 1.00 0.34 O ATOM 100 CB THR A 7 1.466 4.975 -8.753 1.00 0.48 C ATOM 101 OG1 THR A 7 0.688 4.339 -9.786 1.00 0.61 O ATOM 102 CG2 THR A 7 2.750 4.178 -8.536 1.00 0.56 C ATOM 0 H THR A 7 -0.876 5.458 -8.847 1.00 0.37 H new ATOM 0 HA THR A 7 0.637 3.993 -7.018 1.00 0.37 H new ATOM 0 HB THR A 7 1.737 5.995 -9.025 1.00 0.48 H new ATOM 0 HG1 THR A 7 1.204 4.320 -10.619 1.00 0.61 H new ATOM 0 HG21 THR A 7 3.342 4.186 -9.451 1.00 0.56 H new ATOM 0 HG22 THR A 7 3.325 4.628 -7.727 1.00 0.56 H new ATOM 0 HG23 THR A 7 2.500 3.150 -8.275 1.00 0.56 H new ATOM 110 N ASP A 8 0.842 7.274 -6.670 1.00 0.43 N ATOM 111 CA ASP A 8 1.337 8.342 -5.807 1.00 0.50 C ATOM 112 C ASP A 8 0.627 8.343 -4.466 1.00 0.44 C ATOM 113 O ASP A 8 1.258 8.508 -3.415 1.00 0.46 O ATOM 114 CB ASP A 8 1.189 9.700 -6.468 1.00 0.67 C ATOM 115 CG ASP A 8 1.769 10.801 -5.615 1.00 1.08 C ATOM 116 OD1 ASP A 8 2.998 11.032 -5.659 1.00 1.26 O ATOM 117 OD2 ASP A 8 1.010 11.442 -4.874 1.00 1.65 O ATOM 0 H ASP A 8 0.232 7.589 -7.424 1.00 0.43 H new ATOM 0 HA ASP A 8 2.397 8.150 -5.639 1.00 0.50 H new ATOM 0 HB2 ASP A 8 1.688 9.689 -7.437 1.00 0.67 H new ATOM 0 HB3 ASP A 8 0.134 9.901 -6.654 1.00 0.67 H new ATOM 122 N ASP A 9 -0.686 8.122 -4.498 1.00 0.42 N ATOM 123 CA ASP A 9 -1.495 8.076 -3.265 1.00 0.42 C ATOM 124 C ASP A 9 -1.059 6.905 -2.443 1.00 0.40 C ATOM 125 O ASP A 9 -1.046 6.960 -1.208 1.00 0.45 O ATOM 126 CB ASP A 9 -2.989 7.892 -3.542 1.00 0.46 C ATOM 127 CG ASP A 9 -3.634 8.983 -4.330 1.00 0.84 C ATOM 128 OD1 ASP A 9 -3.608 8.910 -5.567 1.00 1.41 O ATOM 129 OD2 ASP A 9 -4.216 9.902 -3.746 1.00 0.86 O ATOM 0 H ASP A 9 -1.217 7.972 -5.356 1.00 0.42 H new ATOM 0 HA ASP A 9 -1.346 9.028 -2.755 1.00 0.42 H new ATOM 0 HB2 ASP A 9 -3.129 6.951 -4.074 1.00 0.46 H new ATOM 0 HB3 ASP A 9 -3.509 7.799 -2.589 1.00 0.46 H new ATOM 134 N LEU A 10 -0.714 5.838 -3.138 1.00 0.37 N ATOM 135 CA LEU A 10 -0.240 4.637 -2.523 1.00 0.36 C ATOM 136 C LEU A 10 1.096 4.927 -1.870 1.00 0.36 C ATOM 137 O LEU A 10 1.273 4.663 -0.693 1.00 0.41 O ATOM 138 CB LEU A 10 -0.074 3.534 -3.569 1.00 0.35 C ATOM 139 CG LEU A 10 0.094 2.130 -3.019 1.00 0.37 C ATOM 140 CD1 LEU A 10 -1.192 1.694 -2.341 1.00 0.48 C ATOM 141 CD2 LEU A 10 0.490 1.156 -4.120 1.00 0.37 C ATOM 0 H LEU A 10 -0.760 5.791 -4.156 1.00 0.37 H new ATOM 0 HA LEU A 10 -0.959 4.299 -1.777 1.00 0.36 H new ATOM 0 HB2 LEU A 10 -0.944 3.546 -4.225 1.00 0.35 H new ATOM 0 HB3 LEU A 10 0.793 3.770 -4.185 1.00 0.35 H new ATOM 0 HG LEU A 10 0.898 2.132 -2.283 1.00 0.37 H new ATOM 0 HD11 LEU A 10 -1.071 0.685 -1.946 1.00 0.48 H new ATOM 0 HD12 LEU A 10 -1.423 2.378 -1.525 1.00 0.48 H new ATOM 0 HD13 LEU A 10 -2.007 1.705 -3.065 1.00 0.48 H new ATOM 0 HD21 LEU A 10 0.604 0.157 -3.699 1.00 0.37 H new ATOM 0 HD22 LEU A 10 -0.284 1.140 -4.887 1.00 0.37 H new ATOM 0 HD23 LEU A 10 1.434 1.472 -4.563 1.00 0.37 H new ATOM 153 N ARG A 11 2.009 5.528 -2.645 1.00 0.36 N ATOM 154 CA ARG A 11 3.349 5.896 -2.175 1.00 0.38 C ATOM 155 C ARG A 11 3.288 6.673 -0.870 1.00 0.39 C ATOM 156 O ARG A 11 4.065 6.413 0.040 1.00 0.41 O ATOM 157 CB ARG A 11 4.093 6.727 -3.231 1.00 0.42 C ATOM 158 CG ARG A 11 5.469 7.193 -2.775 1.00 0.52 C ATOM 159 CD ARG A 11 6.174 8.033 -3.820 1.00 0.71 C ATOM 160 NE ARG A 11 5.457 9.264 -4.170 1.00 1.21 N ATOM 161 CZ ARG A 11 5.996 10.498 -4.145 1.00 1.60 C ATOM 162 NH1 ARG A 11 7.198 10.705 -3.611 1.00 1.92 N ATOM 163 NH2 ARG A 11 5.312 11.516 -4.621 1.00 2.46 N ATOM 0 H ARG A 11 1.837 5.773 -3.620 1.00 0.36 H new ATOM 0 HA ARG A 11 3.893 4.967 -2.002 1.00 0.38 H new ATOM 0 HB2 ARG A 11 4.201 6.134 -4.139 1.00 0.42 H new ATOM 0 HB3 ARG A 11 3.490 7.598 -3.489 1.00 0.42 H new ATOM 0 HG2 ARG A 11 5.367 7.772 -1.857 1.00 0.52 H new ATOM 0 HG3 ARG A 11 6.083 6.324 -2.538 1.00 0.52 H new ATOM 0 HD2 ARG A 11 7.167 8.293 -3.454 1.00 0.71 H new ATOM 0 HD3 ARG A 11 6.312 7.435 -4.721 1.00 0.71 H new ATOM 0 HE ARG A 11 4.481 9.179 -4.452 1.00 1.21 H new ATOM 0 HH11 ARG A 11 7.721 9.924 -3.215 1.00 1.92 H new ATOM 0 HH12 ARG A 11 7.595 11.644 -3.598 1.00 1.92 H new ATOM 0 HH21 ARG A 11 4.379 11.368 -5.006 1.00 2.46 H new ATOM 0 HH22 ARG A 11 5.715 12.453 -4.605 1.00 2.46 H new ATOM 177 N ARG A 12 2.332 7.601 -0.786 1.00 0.42 N ATOM 178 CA ARG A 12 2.134 8.442 0.398 1.00 0.47 C ATOM 179 C ARG A 12 2.000 7.571 1.654 1.00 0.43 C ATOM 180 O ARG A 12 2.661 7.809 2.656 1.00 0.48 O ATOM 181 CB ARG A 12 0.861 9.288 0.228 1.00 0.60 C ATOM 182 CG ARG A 12 0.661 10.349 1.307 1.00 1.18 C ATOM 183 CD ARG A 12 -0.716 11.018 1.217 1.00 1.47 C ATOM 184 NE ARG A 12 -1.000 11.611 -0.109 1.00 2.25 N ATOM 185 CZ ARG A 12 -2.017 12.458 -0.370 1.00 2.83 C ATOM 186 NH1 ARG A 12 -2.684 13.040 0.625 1.00 2.60 N ATOM 187 NH2 ARG A 12 -2.331 12.762 -1.627 1.00 3.93 N ATOM 0 H ARG A 12 1.671 7.791 -1.539 1.00 0.42 H new ATOM 0 HA ARG A 12 2.998 9.097 0.508 1.00 0.47 H new ATOM 0 HB2 ARG A 12 0.892 9.778 -0.745 1.00 0.60 H new ATOM 0 HB3 ARG A 12 -0.004 8.624 0.223 1.00 0.60 H new ATOM 0 HG2 ARG A 12 0.777 9.891 2.289 1.00 1.18 H new ATOM 0 HG3 ARG A 12 1.438 11.108 1.216 1.00 1.18 H new ATOM 0 HD2 ARG A 12 -1.485 10.281 1.448 1.00 1.47 H new ATOM 0 HD3 ARG A 12 -0.783 11.797 1.976 1.00 1.47 H new ATOM 0 HE ARG A 12 -0.382 11.361 -0.881 1.00 2.25 H new ATOM 0 HH11 ARG A 12 -2.427 12.847 1.593 1.00 2.60 H new ATOM 0 HH12 ARG A 12 -3.452 13.679 0.419 1.00 2.60 H new ATOM 0 HH21 ARG A 12 -1.802 12.354 -2.398 1.00 3.93 H new ATOM 0 HH22 ARG A 12 -3.101 13.403 -1.820 1.00 3.93 H new ATOM 201 N ALA A 13 1.176 6.539 1.552 1.00 0.40 N ATOM 202 CA ALA A 13 0.916 5.621 2.652 1.00 0.42 C ATOM 203 C ALA A 13 2.153 4.813 3.029 1.00 0.41 C ATOM 204 O ALA A 13 2.445 4.636 4.212 1.00 0.50 O ATOM 205 CB ALA A 13 -0.221 4.695 2.301 1.00 0.45 C ATOM 0 H ALA A 13 0.665 6.313 0.698 1.00 0.40 H new ATOM 0 HA ALA A 13 0.640 6.222 3.519 1.00 0.42 H new ATOM 0 HB1 ALA A 13 -0.405 4.014 3.132 1.00 0.45 H new ATOM 0 HB2 ALA A 13 -1.120 5.280 2.105 1.00 0.45 H new ATOM 0 HB3 ALA A 13 0.039 4.121 1.412 1.00 0.45 H new ATOM 211 N LEU A 14 2.878 4.330 2.022 1.00 0.38 N ATOM 212 CA LEU A 14 4.087 3.536 2.250 1.00 0.46 C ATOM 213 C LEU A 14 5.168 4.364 2.945 1.00 0.54 C ATOM 214 O LEU A 14 5.908 3.860 3.788 1.00 0.69 O ATOM 215 CB LEU A 14 4.629 2.934 0.928 1.00 0.48 C ATOM 216 CG LEU A 14 3.912 1.689 0.329 1.00 0.54 C ATOM 217 CD1 LEU A 14 3.989 0.499 1.256 1.00 1.21 C ATOM 218 CD2 LEU A 14 2.469 1.957 -0.043 1.00 1.44 C ATOM 0 H LEU A 14 2.650 4.474 1.038 1.00 0.38 H new ATOM 0 HA LEU A 14 3.813 2.711 2.907 1.00 0.46 H new ATOM 0 HB2 LEU A 14 4.612 3.721 0.174 1.00 0.48 H new ATOM 0 HB3 LEU A 14 5.674 2.669 1.088 1.00 0.48 H new ATOM 0 HG LEU A 14 4.451 1.458 -0.590 1.00 0.54 H new ATOM 0 HD11 LEU A 14 3.477 -0.350 0.802 1.00 1.21 H new ATOM 0 HD12 LEU A 14 5.033 0.241 1.431 1.00 1.21 H new ATOM 0 HD13 LEU A 14 3.512 0.745 2.205 1.00 1.21 H new ATOM 0 HD21 LEU A 14 2.025 1.051 -0.455 1.00 1.44 H new ATOM 0 HD22 LEU A 14 1.915 2.262 0.845 1.00 1.44 H new ATOM 0 HD23 LEU A 14 2.427 2.752 -0.787 1.00 1.44 H new ATOM 230 N VAL A 15 5.228 5.643 2.619 1.00 0.53 N ATOM 231 CA VAL A 15 6.208 6.541 3.211 1.00 0.63 C ATOM 232 C VAL A 15 5.906 6.804 4.707 1.00 0.66 C ATOM 233 O VAL A 15 6.818 7.072 5.506 1.00 0.80 O ATOM 234 CB VAL A 15 6.335 7.871 2.395 1.00 0.67 C ATOM 235 CG1 VAL A 15 7.280 8.862 3.053 1.00 0.76 C ATOM 236 CG2 VAL A 15 6.824 7.564 0.990 1.00 0.71 C ATOM 0 H VAL A 15 4.606 6.087 1.943 1.00 0.53 H new ATOM 0 HA VAL A 15 7.178 6.046 3.164 1.00 0.63 H new ATOM 0 HB VAL A 15 5.346 8.329 2.361 1.00 0.67 H new ATOM 0 HG11 VAL A 15 7.335 9.768 2.450 1.00 0.76 H new ATOM 0 HG12 VAL A 15 6.911 9.110 4.048 1.00 0.76 H new ATOM 0 HG13 VAL A 15 8.273 8.419 3.134 1.00 0.76 H new ATOM 0 HG21 VAL A 15 6.911 8.492 0.424 1.00 0.71 H new ATOM 0 HG22 VAL A 15 7.798 7.077 1.042 1.00 0.71 H new ATOM 0 HG23 VAL A 15 6.114 6.902 0.494 1.00 0.71 H new ATOM 246 N GLU A 16 4.646 6.656 5.085 1.00 0.62 N ATOM 247 CA GLU A 16 4.218 6.824 6.466 1.00 0.71 C ATOM 248 C GLU A 16 4.854 5.797 7.382 1.00 0.74 C ATOM 249 O GLU A 16 5.385 6.132 8.451 1.00 0.89 O ATOM 250 CB GLU A 16 2.713 6.759 6.562 1.00 0.79 C ATOM 251 CG GLU A 16 2.047 7.943 5.917 1.00 0.87 C ATOM 252 CD GLU A 16 2.251 9.235 6.678 1.00 1.20 C ATOM 253 OE1 GLU A 16 3.396 9.613 6.963 1.00 1.38 O ATOM 254 OE2 GLU A 16 1.254 9.921 6.970 1.00 2.05 O ATOM 0 H GLU A 16 3.890 6.416 4.443 1.00 0.62 H new ATOM 0 HA GLU A 16 4.552 7.808 6.797 1.00 0.71 H new ATOM 0 HB2 GLU A 16 2.360 5.844 6.087 1.00 0.79 H new ATOM 0 HB3 GLU A 16 2.420 6.707 7.611 1.00 0.79 H new ATOM 0 HG2 GLU A 16 2.434 8.061 4.905 1.00 0.87 H new ATOM 0 HG3 GLU A 16 0.978 7.746 5.829 1.00 0.87 H new ATOM 261 N SER A 17 4.840 4.556 6.948 1.00 0.68 N ATOM 262 CA SER A 17 5.397 3.462 7.706 1.00 0.77 C ATOM 263 C SER A 17 6.910 3.363 7.492 1.00 0.89 C ATOM 264 O SER A 17 7.639 2.807 8.312 1.00 1.15 O ATOM 265 CB SER A 17 4.693 2.193 7.275 1.00 0.73 C ATOM 266 OG SER A 17 4.592 2.175 5.862 1.00 1.39 O ATOM 0 H SER A 17 4.438 4.278 6.053 1.00 0.68 H new ATOM 0 HA SER A 17 5.243 3.624 8.773 1.00 0.77 H new ATOM 0 HB2 SER A 17 5.245 1.320 7.624 1.00 0.73 H new ATOM 0 HB3 SER A 17 3.701 2.143 7.723 1.00 0.73 H new ATOM 0 HG SER A 17 3.872 1.567 5.593 1.00 1.39 H new ATOM 272 N ALA A 18 7.372 3.939 6.398 1.00 0.82 N ATOM 273 CA ALA A 18 8.782 3.941 6.062 1.00 1.03 C ATOM 274 C ALA A 18 9.560 4.917 6.933 1.00 1.22 C ATOM 275 O ALA A 18 10.786 4.843 7.006 1.00 1.58 O ATOM 276 CB ALA A 18 8.970 4.290 4.603 1.00 1.03 C ATOM 0 H ALA A 18 6.781 4.418 5.719 1.00 0.82 H new ATOM 0 HA ALA A 18 9.170 2.939 6.247 1.00 1.03 H new ATOM 0 HB1 ALA A 18 10.033 4.288 4.363 1.00 1.03 H new ATOM 0 HB2 ALA A 18 8.457 3.554 3.984 1.00 1.03 H new ATOM 0 HB3 ALA A 18 8.556 5.279 4.409 1.00 1.03 H new ATOM 282 N GLY A 19 8.844 5.853 7.551 1.00 1.23 N ATOM 283 CA GLY A 19 9.462 6.829 8.431 1.00 1.56 C ATOM 284 C GLY A 19 10.309 7.802 7.653 1.00 1.74 C ATOM 285 O GLY A 19 9.791 8.732 7.052 1.00 2.32 O ATOM 0 H GLY A 19 7.833 5.952 7.455 1.00 1.23 H new ATOM 0 HA2 GLY A 19 8.690 7.371 8.978 1.00 1.56 H new ATOM 0 HA3 GLY A 19 10.077 6.318 9.171 1.00 1.56 H new ATOM 289 N GLU A 20 11.595 7.521 7.573 1.00 2.01 N ATOM 290 CA GLU A 20 12.552 8.359 6.845 1.00 2.53 C ATOM 291 C GLU A 20 12.533 8.017 5.340 1.00 2.51 C ATOM 292 O GLU A 20 13.493 8.267 4.613 1.00 3.17 O ATOM 293 CB GLU A 20 13.952 8.143 7.416 1.00 3.47 C ATOM 294 CG GLU A 20 14.490 6.731 7.243 1.00 4.03 C ATOM 295 CD GLU A 20 15.822 6.554 7.894 1.00 4.59 C ATOM 296 OE1 GLU A 20 16.843 6.965 7.302 1.00 5.17 O ATOM 297 OE2 GLU A 20 15.870 6.013 9.023 1.00 4.85 O ATOM 0 H GLU A 20 12.016 6.702 8.011 1.00 2.01 H new ATOM 0 HA GLU A 20 12.271 9.406 6.962 1.00 2.53 H new ATOM 0 HB2 GLU A 20 14.638 8.841 6.937 1.00 3.47 H new ATOM 0 HB3 GLU A 20 13.939 8.386 8.478 1.00 3.47 H new ATOM 0 HG2 GLU A 20 13.782 6.019 7.668 1.00 4.03 H new ATOM 0 HG3 GLU A 20 14.573 6.503 6.180 1.00 4.03 H new ATOM 304 N THR A 21 11.399 7.503 4.886 1.00 2.53 N ATOM 305 CA THR A 21 11.193 7.048 3.522 1.00 3.19 C ATOM 306 C THR A 21 12.160 5.882 3.207 1.00 3.12 C ATOM 307 O THR A 21 12.712 5.758 2.100 1.00 3.48 O ATOM 308 CB THR A 21 11.376 8.189 2.500 1.00 4.10 C ATOM 309 OG1 THR A 21 10.703 9.382 2.977 1.00 4.58 O ATOM 310 CG2 THR A 21 10.763 7.812 1.154 1.00 4.86 C ATOM 0 H THR A 21 10.574 7.388 5.475 1.00 2.53 H new ATOM 0 HA THR A 21 10.164 6.700 3.437 1.00 3.19 H new ATOM 0 HB THR A 21 12.445 8.367 2.381 1.00 4.10 H new ATOM 0 HG1 THR A 21 10.822 10.106 2.328 1.00 4.58 H new ATOM 0 HG21 THR A 21 10.903 8.631 0.448 1.00 4.86 H new ATOM 0 HG22 THR A 21 11.250 6.915 0.771 1.00 4.86 H new ATOM 0 HG23 THR A 21 9.697 7.621 1.280 1.00 4.86 H new ATOM 318 N ASP A 22 12.341 5.026 4.200 1.00 3.06 N ATOM 319 CA ASP A 22 13.147 3.821 4.029 1.00 3.18 C ATOM 320 C ASP A 22 12.524 2.959 2.963 1.00 2.90 C ATOM 321 O ASP A 22 11.299 2.904 2.828 1.00 3.34 O ATOM 322 CB ASP A 22 13.308 3.022 5.330 1.00 3.66 C ATOM 323 CG ASP A 22 14.120 1.745 5.125 1.00 4.04 C ATOM 324 OD1 ASP A 22 15.361 1.826 5.083 1.00 4.28 O ATOM 325 OD2 ASP A 22 13.526 0.649 4.960 1.00 4.50 O ATOM 0 H ASP A 22 11.943 5.140 5.132 1.00 3.06 H new ATOM 0 HA ASP A 22 14.148 4.132 3.731 1.00 3.18 H new ATOM 0 HB2 ASP A 22 13.797 3.645 6.079 1.00 3.66 H new ATOM 0 HB3 ASP A 22 12.323 2.766 5.721 1.00 3.66 H new ATOM 330 N GLY A 23 13.335 2.288 2.238 1.00 2.71 N ATOM 331 CA GLY A 23 12.861 1.556 1.123 1.00 2.74 C ATOM 332 C GLY A 23 13.401 2.155 -0.128 1.00 2.39 C ATOM 333 O GLY A 23 12.817 2.018 -1.188 1.00 2.77 O ATOM 0 H GLY A 23 14.341 2.229 2.397 1.00 2.71 H new ATOM 0 HA2 GLY A 23 13.168 0.513 1.202 1.00 2.74 H new ATOM 0 HA3 GLY A 23 11.771 1.567 1.104 1.00 2.74 H new ATOM 337 N THR A 24 14.521 2.880 0.025 1.00 2.07 N ATOM 338 CA THR A 24 15.294 3.504 -1.040 1.00 1.91 C ATOM 339 C THR A 24 14.534 4.645 -1.735 1.00 1.88 C ATOM 340 O THR A 24 14.951 5.106 -2.816 1.00 2.57 O ATOM 341 CB THR A 24 15.831 2.471 -2.091 1.00 2.18 C ATOM 342 OG1 THR A 24 14.757 1.901 -2.883 1.00 2.87 O ATOM 343 CG2 THR A 24 16.559 1.331 -1.402 1.00 2.46 C ATOM 0 H THR A 24 14.925 3.050 0.946 1.00 2.07 H new ATOM 0 HA THR A 24 16.160 3.941 -0.544 1.00 1.91 H new ATOM 0 HB THR A 24 16.511 3.018 -2.743 1.00 2.18 H new ATOM 0 HG1 THR A 24 13.897 2.095 -2.455 1.00 2.87 H new ATOM 0 HG21 THR A 24 16.923 0.627 -2.150 1.00 2.46 H new ATOM 0 HG22 THR A 24 17.402 1.727 -0.836 1.00 2.46 H new ATOM 0 HG23 THR A 24 15.875 0.820 -0.724 1.00 2.46 H new ATOM 351 N ASP A 25 13.509 5.172 -1.039 1.00 1.70 N ATOM 352 CA ASP A 25 12.553 6.168 -1.581 1.00 1.79 C ATOM 353 C ASP A 25 11.778 5.605 -2.781 1.00 1.40 C ATOM 354 O ASP A 25 12.351 5.066 -3.731 1.00 1.51 O ATOM 355 CB ASP A 25 13.195 7.521 -1.911 1.00 2.34 C ATOM 356 CG ASP A 25 12.207 8.477 -2.542 1.00 2.77 C ATOM 357 OD1 ASP A 25 11.524 9.204 -1.796 1.00 3.23 O ATOM 358 OD2 ASP A 25 12.101 8.534 -3.798 1.00 3.17 O ATOM 0 H ASP A 25 13.315 4.917 -0.071 1.00 1.70 H new ATOM 0 HA ASP A 25 11.843 6.366 -0.778 1.00 1.79 H new ATOM 0 HB2 ASP A 25 13.597 7.964 -1.000 1.00 2.34 H new ATOM 0 HB3 ASP A 25 14.035 7.368 -2.588 1.00 2.34 H new ATOM 363 N LEU A 26 10.483 5.742 -2.749 1.00 1.16 N ATOM 364 CA LEU A 26 9.647 5.117 -3.753 1.00 0.93 C ATOM 365 C LEU A 26 9.004 6.146 -4.675 1.00 0.82 C ATOM 366 O LEU A 26 7.963 5.874 -5.274 1.00 0.80 O ATOM 367 CB LEU A 26 8.555 4.237 -3.087 1.00 0.99 C ATOM 368 CG LEU A 26 9.018 3.030 -2.224 1.00 0.82 C ATOM 369 CD1 LEU A 26 10.059 2.184 -2.946 1.00 0.95 C ATOM 370 CD2 LEU A 26 9.495 3.450 -0.832 1.00 1.03 C ATOM 0 H LEU A 26 9.977 6.278 -2.044 1.00 1.16 H new ATOM 0 HA LEU A 26 10.291 4.482 -4.361 1.00 0.93 H new ATOM 0 HB2 LEU A 26 7.944 4.883 -2.457 1.00 0.99 H new ATOM 0 HB3 LEU A 26 7.907 3.855 -3.876 1.00 0.99 H new ATOM 0 HG LEU A 26 8.138 2.404 -2.073 1.00 0.82 H new ATOM 0 HD11 LEU A 26 10.356 1.351 -2.309 1.00 0.95 H new ATOM 0 HD12 LEU A 26 9.635 1.799 -3.873 1.00 0.95 H new ATOM 0 HD13 LEU A 26 10.932 2.796 -3.173 1.00 0.95 H new ATOM 0 HD21 LEU A 26 9.806 2.568 -0.273 1.00 1.03 H new ATOM 0 HD22 LEU A 26 10.337 4.135 -0.927 1.00 1.03 H new ATOM 0 HD23 LEU A 26 8.681 3.946 -0.303 1.00 1.03 H new ATOM 382 N SER A 27 9.630 7.313 -4.804 1.00 0.90 N ATOM 383 CA SER A 27 9.108 8.390 -5.644 1.00 0.92 C ATOM 384 C SER A 27 9.020 7.937 -7.112 1.00 0.91 C ATOM 385 O SER A 27 10.050 7.645 -7.760 1.00 1.08 O ATOM 386 CB SER A 27 9.991 9.636 -5.503 1.00 1.15 C ATOM 387 OG SER A 27 9.423 10.788 -6.098 1.00 1.46 O ATOM 0 H SER A 27 10.507 7.539 -4.334 1.00 0.90 H new ATOM 0 HA SER A 27 8.100 8.641 -5.313 1.00 0.92 H new ATOM 0 HB2 SER A 27 10.169 9.831 -4.445 1.00 1.15 H new ATOM 0 HB3 SER A 27 10.962 9.440 -5.959 1.00 1.15 H new ATOM 0 HG SER A 27 10.027 11.550 -5.976 1.00 1.46 H new ATOM 393 N GLY A 28 7.798 7.838 -7.601 1.00 0.93 N ATOM 394 CA GLY A 28 7.554 7.418 -8.945 1.00 0.99 C ATOM 395 C GLY A 28 6.742 6.152 -8.970 1.00 0.85 C ATOM 396 O GLY A 28 5.824 5.982 -8.152 1.00 1.02 O ATOM 0 H GLY A 28 6.954 8.049 -7.068 1.00 0.93 H new ATOM 0 HA2 GLY A 28 7.027 8.204 -9.486 1.00 0.99 H new ATOM 0 HA3 GLY A 28 8.502 7.258 -9.458 1.00 0.99 H new ATOM 400 N ASP A 29 7.070 5.272 -9.874 1.00 0.70 N ATOM 401 CA ASP A 29 6.377 4.002 -10.011 1.00 0.64 C ATOM 402 C ASP A 29 7.224 2.913 -9.398 1.00 0.55 C ATOM 403 O ASP A 29 8.395 2.769 -9.756 1.00 0.74 O ATOM 404 CB ASP A 29 6.125 3.689 -11.490 1.00 0.80 C ATOM 405 CG ASP A 29 5.448 2.353 -11.706 1.00 1.29 C ATOM 406 OD1 ASP A 29 4.210 2.275 -11.660 1.00 1.68 O ATOM 407 OD2 ASP A 29 6.143 1.356 -11.905 1.00 2.07 O ATOM 0 H ASP A 29 7.827 5.407 -10.544 1.00 0.70 H new ATOM 0 HA ASP A 29 5.416 4.059 -9.500 1.00 0.64 H new ATOM 0 HB2 ASP A 29 5.508 4.477 -11.922 1.00 0.80 H new ATOM 0 HB3 ASP A 29 7.075 3.699 -12.025 1.00 0.80 H new ATOM 412 N PHE A 30 6.665 2.172 -8.466 1.00 0.39 N ATOM 413 CA PHE A 30 7.424 1.110 -7.826 1.00 0.34 C ATOM 414 C PHE A 30 6.611 -0.182 -7.752 1.00 0.31 C ATOM 415 O PHE A 30 6.983 -1.103 -7.047 1.00 0.31 O ATOM 416 CB PHE A 30 7.915 1.543 -6.416 1.00 0.35 C ATOM 417 CG PHE A 30 6.844 1.675 -5.340 1.00 0.33 C ATOM 418 CD1 PHE A 30 5.929 2.720 -5.350 1.00 0.39 C ATOM 419 CD2 PHE A 30 6.784 0.750 -4.304 1.00 0.34 C ATOM 420 CE1 PHE A 30 4.977 2.833 -4.349 1.00 0.44 C ATOM 421 CE2 PHE A 30 5.837 0.855 -3.304 1.00 0.38 C ATOM 422 CZ PHE A 30 4.930 1.898 -3.326 1.00 0.42 C ATOM 0 H PHE A 30 5.706 2.278 -8.136 1.00 0.39 H new ATOM 0 HA PHE A 30 8.303 0.915 -8.440 1.00 0.34 H new ATOM 0 HB2 PHE A 30 8.656 0.820 -6.075 1.00 0.35 H new ATOM 0 HB3 PHE A 30 8.425 2.502 -6.511 1.00 0.35 H new ATOM 0 HD1 PHE A 30 5.960 3.451 -6.145 1.00 0.39 H new ATOM 0 HD2 PHE A 30 7.491 -0.066 -4.281 1.00 0.34 H new ATOM 0 HE1 PHE A 30 4.271 3.650 -4.366 1.00 0.44 H new ATOM 0 HE2 PHE A 30 5.805 0.125 -2.508 1.00 0.38 H new ATOM 0 HZ PHE A 30 4.186 1.985 -2.548 1.00 0.42 H new ATOM 432 N LEU A 31 5.514 -0.245 -8.520 1.00 0.31 N ATOM 433 CA LEU A 31 4.598 -1.413 -8.524 1.00 0.31 C ATOM 434 C LEU A 31 5.292 -2.745 -8.766 1.00 0.31 C ATOM 435 O LEU A 31 4.849 -3.783 -8.260 1.00 0.35 O ATOM 436 CB LEU A 31 3.492 -1.286 -9.556 1.00 0.33 C ATOM 437 CG LEU A 31 2.513 -0.137 -9.432 1.00 0.34 C ATOM 438 CD1 LEU A 31 1.409 -0.358 -10.434 1.00 0.39 C ATOM 439 CD2 LEU A 31 1.943 -0.042 -8.023 1.00 0.32 C ATOM 0 H LEU A 31 5.231 0.502 -9.154 1.00 0.31 H new ATOM 0 HA LEU A 31 4.183 -1.407 -7.516 1.00 0.31 H new ATOM 0 HB2 LEU A 31 3.961 -1.216 -10.537 1.00 0.33 H new ATOM 0 HB3 LEU A 31 2.918 -2.213 -9.542 1.00 0.33 H new ATOM 0 HG LEU A 31 3.027 0.803 -9.631 1.00 0.34 H new ATOM 0 HD11 LEU A 31 0.688 0.457 -10.366 1.00 0.39 H new ATOM 0 HD12 LEU A 31 1.830 -0.387 -11.439 1.00 0.39 H new ATOM 0 HD13 LEU A 31 0.909 -1.303 -10.222 1.00 0.39 H new ATOM 0 HD21 LEU A 31 1.244 0.793 -7.969 1.00 0.32 H new ATOM 0 HD22 LEU A 31 1.422 -0.968 -7.778 1.00 0.32 H new ATOM 0 HD23 LEU A 31 2.754 0.117 -7.312 1.00 0.32 H new ATOM 451 N ASP A 32 6.349 -2.716 -9.538 1.00 0.31 N ATOM 452 CA ASP A 32 7.027 -3.925 -9.949 1.00 0.37 C ATOM 453 C ASP A 32 8.179 -4.260 -9.037 1.00 0.37 C ATOM 454 O ASP A 32 8.814 -5.319 -9.174 1.00 0.45 O ATOM 455 CB ASP A 32 7.496 -3.808 -11.397 1.00 0.48 C ATOM 456 CG ASP A 32 6.353 -3.791 -12.389 1.00 1.29 C ATOM 457 OD1 ASP A 32 5.745 -2.720 -12.582 1.00 1.83 O ATOM 458 OD2 ASP A 32 6.045 -4.824 -13.003 1.00 2.04 O ATOM 0 H ASP A 32 6.765 -1.858 -9.900 1.00 0.31 H new ATOM 0 HA ASP A 32 6.312 -4.745 -9.879 1.00 0.37 H new ATOM 0 HB2 ASP A 32 8.082 -2.896 -11.511 1.00 0.48 H new ATOM 0 HB3 ASP A 32 8.158 -4.643 -11.628 1.00 0.48 H new ATOM 463 N LEU A 33 8.478 -3.363 -8.141 1.00 0.35 N ATOM 464 CA LEU A 33 9.482 -3.591 -7.133 1.00 0.37 C ATOM 465 C LEU A 33 8.825 -4.321 -5.986 1.00 0.34 C ATOM 466 O LEU A 33 7.848 -3.842 -5.432 1.00 0.40 O ATOM 467 CB LEU A 33 10.129 -2.270 -6.641 1.00 0.41 C ATOM 468 CG LEU A 33 11.132 -1.549 -7.583 1.00 0.51 C ATOM 469 CD1 LEU A 33 10.507 -1.147 -8.911 1.00 1.37 C ATOM 470 CD2 LEU A 33 11.711 -0.326 -6.889 1.00 1.27 C ATOM 0 H LEU A 33 8.032 -2.447 -8.086 1.00 0.35 H new ATOM 0 HA LEU A 33 10.290 -4.186 -7.559 1.00 0.37 H new ATOM 0 HB2 LEU A 33 9.325 -1.570 -6.412 1.00 0.41 H new ATOM 0 HB3 LEU A 33 10.645 -2.480 -5.704 1.00 0.41 H new ATOM 0 HG LEU A 33 11.927 -2.260 -7.807 1.00 0.51 H new ATOM 0 HD11 LEU A 33 11.254 -0.648 -9.528 1.00 1.37 H new ATOM 0 HD12 LEU A 33 10.146 -2.036 -9.427 1.00 1.37 H new ATOM 0 HD13 LEU A 33 9.673 -0.469 -8.730 1.00 1.37 H new ATOM 0 HD21 LEU A 33 12.413 0.173 -7.557 1.00 1.27 H new ATOM 0 HD22 LEU A 33 10.905 0.361 -6.630 1.00 1.27 H new ATOM 0 HD23 LEU A 33 12.230 -0.634 -5.982 1.00 1.27 H new ATOM 482 N ARG A 34 9.344 -5.460 -5.630 1.00 0.33 N ATOM 483 CA ARG A 34 8.739 -6.261 -4.579 1.00 0.34 C ATOM 484 C ARG A 34 9.014 -5.630 -3.236 1.00 0.29 C ATOM 485 O ARG A 34 10.094 -5.064 -3.030 1.00 0.34 O ATOM 486 CB ARG A 34 9.332 -7.667 -4.575 1.00 0.47 C ATOM 487 CG ARG A 34 9.155 -8.452 -5.860 1.00 0.61 C ATOM 488 CD ARG A 34 9.768 -9.832 -5.721 1.00 1.10 C ATOM 489 NE ARG A 34 9.165 -10.559 -4.605 1.00 1.91 N ATOM 490 CZ ARG A 34 9.585 -11.699 -4.076 1.00 3.03 C ATOM 491 NH1 ARG A 34 10.598 -12.371 -4.618 1.00 3.63 N ATOM 492 NH2 ARG A 34 8.962 -12.172 -3.003 1.00 3.94 N ATOM 0 H ARG A 34 10.184 -5.864 -6.045 1.00 0.33 H new ATOM 0 HA ARG A 34 7.666 -6.313 -4.763 1.00 0.34 H new ATOM 0 HB2 ARG A 34 10.398 -7.593 -4.359 1.00 0.47 H new ATOM 0 HB3 ARG A 34 8.880 -8.231 -3.759 1.00 0.47 H new ATOM 0 HG2 ARG A 34 8.095 -8.540 -6.098 1.00 0.61 H new ATOM 0 HG3 ARG A 34 9.624 -7.920 -6.687 1.00 0.61 H new ATOM 0 HD2 ARG A 34 9.626 -10.393 -6.645 1.00 1.10 H new ATOM 0 HD3 ARG A 34 10.843 -9.743 -5.564 1.00 1.10 H new ATOM 0 HE ARG A 34 8.331 -10.144 -4.189 1.00 1.91 H new ATOM 0 HH11 ARG A 34 11.062 -12.010 -5.452 1.00 3.63 H new ATOM 0 HH12 ARG A 34 10.911 -13.247 -4.200 1.00 3.63 H new ATOM 0 HH21 ARG A 34 8.176 -11.660 -2.602 1.00 3.94 H new ATOM 0 HH22 ARG A 34 9.269 -13.048 -2.580 1.00 3.94 H new ATOM 506 N PHE A 35 8.066 -5.737 -2.305 1.00 0.25 N ATOM 507 CA PHE A 35 8.264 -5.183 -0.970 1.00 0.24 C ATOM 508 C PHE A 35 9.449 -5.865 -0.313 1.00 0.27 C ATOM 509 O PHE A 35 10.235 -5.236 0.384 1.00 0.29 O ATOM 510 CB PHE A 35 7.028 -5.322 -0.075 1.00 0.26 C ATOM 511 CG PHE A 35 5.795 -4.629 -0.559 1.00 0.26 C ATOM 512 CD1 PHE A 35 5.768 -3.256 -0.747 1.00 0.32 C ATOM 513 CD2 PHE A 35 4.654 -5.346 -0.791 1.00 0.27 C ATOM 514 CE1 PHE A 35 4.609 -2.633 -1.167 1.00 0.35 C ATOM 515 CE2 PHE A 35 3.505 -4.738 -1.212 1.00 0.32 C ATOM 516 CZ PHE A 35 3.476 -3.390 -1.401 1.00 0.35 C ATOM 0 H PHE A 35 7.166 -6.196 -2.449 1.00 0.25 H new ATOM 0 HA PHE A 35 8.451 -4.116 -1.088 1.00 0.24 H new ATOM 0 HB2 PHE A 35 6.804 -6.382 0.042 1.00 0.26 H new ATOM 0 HB3 PHE A 35 7.274 -4.937 0.915 1.00 0.26 H new ATOM 0 HD1 PHE A 35 6.657 -2.671 -0.564 1.00 0.32 H new ATOM 0 HD2 PHE A 35 4.661 -6.415 -0.638 1.00 0.27 H new ATOM 0 HE1 PHE A 35 4.588 -1.563 -1.311 1.00 0.35 H new ATOM 0 HE2 PHE A 35 2.619 -5.327 -1.395 1.00 0.32 H new ATOM 0 HZ PHE A 35 2.567 -2.911 -1.734 1.00 0.35 H new ATOM 526 N GLU A 36 9.584 -7.159 -0.587 1.00 0.37 N ATOM 527 CA GLU A 36 10.697 -7.968 -0.107 1.00 0.47 C ATOM 528 C GLU A 36 12.045 -7.356 -0.543 1.00 0.46 C ATOM 529 O GLU A 36 13.011 -7.325 0.222 1.00 0.51 O ATOM 530 CB GLU A 36 10.580 -9.382 -0.672 1.00 0.64 C ATOM 531 CG GLU A 36 11.636 -10.340 -0.156 1.00 1.56 C ATOM 532 CD GLU A 36 11.600 -11.663 -0.857 1.00 2.12 C ATOM 533 OE1 GLU A 36 10.840 -12.541 -0.426 1.00 2.45 O ATOM 534 OE2 GLU A 36 12.320 -11.853 -1.861 1.00 2.79 O ATOM 0 H GLU A 36 8.916 -7.680 -1.155 1.00 0.37 H new ATOM 0 HA GLU A 36 10.660 -7.997 0.982 1.00 0.47 H new ATOM 0 HB2 GLU A 36 9.594 -9.779 -0.430 1.00 0.64 H new ATOM 0 HB3 GLU A 36 10.646 -9.335 -1.759 1.00 0.64 H new ATOM 0 HG2 GLU A 36 12.622 -9.892 -0.282 1.00 1.56 H new ATOM 0 HG3 GLU A 36 11.491 -10.495 0.913 1.00 1.56 H new ATOM 541 N ASP A 37 12.065 -6.803 -1.742 1.00 0.44 N ATOM 542 CA ASP A 37 13.288 -6.275 -2.334 1.00 0.50 C ATOM 543 C ASP A 37 13.590 -4.903 -1.770 1.00 0.48 C ATOM 544 O ASP A 37 14.735 -4.582 -1.503 1.00 0.60 O ATOM 545 CB ASP A 37 13.153 -6.205 -3.867 1.00 0.57 C ATOM 546 CG ASP A 37 14.397 -5.685 -4.587 1.00 0.68 C ATOM 547 OD1 ASP A 37 15.354 -6.464 -4.792 1.00 0.74 O ATOM 548 OD2 ASP A 37 14.461 -4.474 -4.901 1.00 0.88 O ATOM 0 H ASP A 37 11.240 -6.706 -2.333 1.00 0.44 H new ATOM 0 HA ASP A 37 14.113 -6.944 -2.088 1.00 0.50 H new ATOM 0 HB2 ASP A 37 12.919 -7.200 -4.245 1.00 0.57 H new ATOM 0 HB3 ASP A 37 12.309 -5.563 -4.116 1.00 0.57 H new ATOM 553 N ILE A 38 12.551 -4.132 -1.504 1.00 0.40 N ATOM 554 CA ILE A 38 12.726 -2.771 -1.000 1.00 0.42 C ATOM 555 C ILE A 38 12.696 -2.683 0.537 1.00 0.42 C ATOM 556 O ILE A 38 12.655 -1.595 1.104 1.00 0.50 O ATOM 557 CB ILE A 38 11.721 -1.763 -1.624 1.00 0.47 C ATOM 558 CG1 ILE A 38 10.272 -2.227 -1.381 1.00 0.47 C ATOM 559 CG2 ILE A 38 12.007 -1.583 -3.115 1.00 0.56 C ATOM 560 CD1 ILE A 38 9.206 -1.309 -1.947 1.00 0.60 C ATOM 0 H ILE A 38 11.580 -4.418 -1.626 1.00 0.40 H new ATOM 0 HA ILE A 38 13.727 -2.484 -1.321 1.00 0.42 H new ATOM 0 HB ILE A 38 11.845 -0.794 -1.140 1.00 0.47 H new ATOM 0 HG12 ILE A 38 10.145 -3.219 -1.816 1.00 0.47 H new ATOM 0 HG13 ILE A 38 10.113 -2.327 -0.307 1.00 0.47 H new ATOM 0 HG21 ILE A 38 11.296 -0.874 -3.539 1.00 0.56 H new ATOM 0 HG22 ILE A 38 13.020 -1.203 -3.248 1.00 0.56 H new ATOM 0 HG23 ILE A 38 11.910 -2.543 -3.623 1.00 0.56 H new ATOM 0 HD11 ILE A 38 8.220 -1.718 -1.727 1.00 0.60 H new ATOM 0 HD12 ILE A 38 9.299 -0.321 -1.495 1.00 0.60 H new ATOM 0 HD13 ILE A 38 9.332 -1.227 -3.027 1.00 0.60 H new ATOM 572 N GLY A 39 12.786 -3.824 1.197 1.00 0.42 N ATOM 573 CA GLY A 39 12.878 -3.846 2.654 1.00 0.50 C ATOM 574 C GLY A 39 11.562 -3.565 3.369 1.00 0.47 C ATOM 575 O GLY A 39 11.528 -2.837 4.358 1.00 0.66 O ATOM 0 H GLY A 39 12.798 -4.743 0.755 1.00 0.42 H new ATOM 0 HA2 GLY A 39 13.248 -4.822 2.968 1.00 0.50 H new ATOM 0 HA3 GLY A 39 13.615 -3.108 2.971 1.00 0.50 H new ATOM 579 N TYR A 40 10.497 -4.119 2.866 1.00 0.36 N ATOM 580 CA TYR A 40 9.190 -3.998 3.479 1.00 0.36 C ATOM 581 C TYR A 40 8.677 -5.349 3.914 1.00 0.42 C ATOM 582 O TYR A 40 8.379 -6.217 3.074 1.00 0.59 O ATOM 583 CB TYR A 40 8.183 -3.392 2.517 1.00 0.36 C ATOM 584 CG TYR A 40 8.092 -1.898 2.499 1.00 0.49 C ATOM 585 CD1 TYR A 40 9.082 -1.164 1.876 1.00 0.70 C ATOM 586 CD2 TYR A 40 7.066 -1.217 3.135 1.00 0.64 C ATOM 587 CE1 TYR A 40 9.063 0.202 1.870 1.00 0.95 C ATOM 588 CE2 TYR A 40 7.036 0.163 3.148 1.00 0.90 C ATOM 589 CZ TYR A 40 7.810 0.856 2.422 1.00 1.04 C ATOM 590 OH TYR A 40 8.025 2.243 2.547 1.00 1.33 O ATOM 0 H TYR A 40 10.503 -4.675 2.011 1.00 0.36 H new ATOM 0 HA TYR A 40 9.303 -3.345 4.344 1.00 0.36 H new ATOM 0 HB2 TYR A 40 8.426 -3.731 1.510 1.00 0.36 H new ATOM 0 HB3 TYR A 40 7.198 -3.791 2.758 1.00 0.36 H new ATOM 0 HD1 TYR A 40 9.890 -1.682 1.382 1.00 0.70 H new ATOM 0 HD2 TYR A 40 6.281 -1.773 3.626 1.00 0.64 H new ATOM 0 HE1 TYR A 40 9.892 0.783 1.494 1.00 0.95 H new ATOM 0 HE2 TYR A 40 6.333 0.666 3.795 1.00 0.90 H new ATOM 0 HH TYR A 40 7.193 2.679 2.826 1.00 1.33 H new ATOM 600 N ASP A 41 8.615 -5.557 5.196 1.00 0.42 N ATOM 601 CA ASP A 41 8.038 -6.774 5.715 1.00 0.51 C ATOM 602 C ASP A 41 6.558 -6.609 5.906 1.00 0.44 C ATOM 603 O ASP A 41 6.064 -5.480 6.063 1.00 0.38 O ATOM 604 CB ASP A 41 8.695 -7.248 6.999 1.00 0.67 C ATOM 605 CG ASP A 41 10.135 -7.658 6.803 1.00 0.89 C ATOM 606 OD1 ASP A 41 10.381 -8.805 6.371 1.00 1.06 O ATOM 607 OD2 ASP A 41 11.053 -6.849 7.066 1.00 0.99 O ATOM 0 H ASP A 41 8.954 -4.906 5.904 1.00 0.42 H new ATOM 0 HA ASP A 41 8.224 -7.550 4.972 1.00 0.51 H new ATOM 0 HB2 ASP A 41 8.647 -6.452 7.742 1.00 0.67 H new ATOM 0 HB3 ASP A 41 8.133 -8.092 7.399 1.00 0.67 H new ATOM 612 N SER A 42 5.853 -7.719 5.874 1.00 0.51 N ATOM 613 CA SER A 42 4.407 -7.761 5.978 1.00 0.48 C ATOM 614 C SER A 42 3.838 -7.003 7.185 1.00 0.41 C ATOM 615 O SER A 42 2.771 -6.428 7.089 1.00 0.37 O ATOM 616 CB SER A 42 3.916 -9.197 5.942 1.00 0.59 C ATOM 617 OG SER A 42 4.464 -9.955 7.013 1.00 1.03 O ATOM 0 H SER A 42 6.278 -8.641 5.773 1.00 0.51 H new ATOM 0 HA SER A 42 4.025 -7.228 5.107 1.00 0.48 H new ATOM 0 HB2 SER A 42 2.828 -9.214 6.001 1.00 0.59 H new ATOM 0 HB3 SER A 42 4.191 -9.654 4.991 1.00 0.59 H new ATOM 0 HG SER A 42 4.130 -10.875 6.967 1.00 1.03 H new ATOM 623 N LEU A 43 4.555 -6.983 8.301 1.00 0.45 N ATOM 624 CA LEU A 43 4.065 -6.311 9.500 1.00 0.46 C ATOM 625 C LEU A 43 3.960 -4.800 9.246 1.00 0.41 C ATOM 626 O LEU A 43 2.895 -4.196 9.447 1.00 0.41 O ATOM 627 CB LEU A 43 4.970 -6.621 10.698 1.00 0.59 C ATOM 628 CG LEU A 43 4.498 -6.108 12.059 1.00 0.75 C ATOM 629 CD1 LEU A 43 3.163 -6.729 12.428 1.00 1.56 C ATOM 630 CD2 LEU A 43 5.537 -6.404 13.129 1.00 1.24 C ATOM 0 H LEU A 43 5.471 -7.420 8.402 1.00 0.45 H new ATOM 0 HA LEU A 43 3.069 -6.684 9.739 1.00 0.46 H new ATOM 0 HB2 LEU A 43 5.091 -7.702 10.764 1.00 0.59 H new ATOM 0 HB3 LEU A 43 5.956 -6.202 10.498 1.00 0.59 H new ATOM 0 HG LEU A 43 4.369 -5.028 11.994 1.00 0.75 H new ATOM 0 HD11 LEU A 43 2.843 -6.352 13.399 1.00 1.56 H new ATOM 0 HD12 LEU A 43 2.420 -6.468 11.675 1.00 1.56 H new ATOM 0 HD13 LEU A 43 3.267 -7.813 12.475 1.00 1.56 H new ATOM 0 HD21 LEU A 43 5.185 -6.032 14.091 1.00 1.24 H new ATOM 0 HD22 LEU A 43 5.697 -7.480 13.193 1.00 1.24 H new ATOM 0 HD23 LEU A 43 6.475 -5.912 12.871 1.00 1.24 H new ATOM 642 N ALA A 44 5.045 -4.218 8.760 1.00 0.39 N ATOM 643 CA ALA A 44 5.091 -2.812 8.381 1.00 0.39 C ATOM 644 C ALA A 44 4.085 -2.537 7.272 1.00 0.34 C ATOM 645 O ALA A 44 3.389 -1.518 7.271 1.00 0.40 O ATOM 646 CB ALA A 44 6.491 -2.452 7.909 1.00 0.43 C ATOM 0 H ALA A 44 5.926 -4.711 8.616 1.00 0.39 H new ATOM 0 HA ALA A 44 4.837 -2.202 9.248 1.00 0.39 H new ATOM 0 HB1 ALA A 44 6.520 -1.400 7.627 1.00 0.43 H new ATOM 0 HB2 ALA A 44 7.204 -2.632 8.714 1.00 0.43 H new ATOM 0 HB3 ALA A 44 6.754 -3.066 7.048 1.00 0.43 H new ATOM 652 N LEU A 45 3.992 -3.477 6.356 1.00 0.29 N ATOM 653 CA LEU A 45 3.092 -3.401 5.226 1.00 0.28 C ATOM 654 C LEU A 45 1.624 -3.355 5.693 1.00 0.25 C ATOM 655 O LEU A 45 0.846 -2.511 5.241 1.00 0.26 O ATOM 656 CB LEU A 45 3.337 -4.607 4.324 1.00 0.30 C ATOM 657 CG LEU A 45 2.467 -4.736 3.087 1.00 0.33 C ATOM 658 CD1 LEU A 45 2.637 -3.530 2.192 1.00 0.43 C ATOM 659 CD2 LEU A 45 2.838 -5.994 2.345 1.00 0.38 C ATOM 0 H LEU A 45 4.550 -4.331 6.376 1.00 0.29 H new ATOM 0 HA LEU A 45 3.284 -2.483 4.670 1.00 0.28 H new ATOM 0 HB2 LEU A 45 4.379 -4.583 4.003 1.00 0.30 H new ATOM 0 HB3 LEU A 45 3.208 -5.509 4.923 1.00 0.30 H new ATOM 0 HG LEU A 45 1.421 -4.790 3.390 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.006 -3.640 1.310 1.00 0.43 H new ATOM 0 HD12 LEU A 45 2.348 -2.630 2.735 1.00 0.43 H new ATOM 0 HD13 LEU A 45 3.680 -3.449 1.884 1.00 0.43 H new ATOM 0 HD21 LEU A 45 2.215 -6.089 1.456 1.00 0.38 H new ATOM 0 HD22 LEU A 45 3.886 -5.947 2.050 1.00 0.38 H new ATOM 0 HD23 LEU A 45 2.682 -6.857 2.992 1.00 0.38 H new ATOM 671 N MET A 46 1.258 -4.242 6.603 1.00 0.24 N ATOM 672 CA MET A 46 -0.096 -4.256 7.152 1.00 0.23 C ATOM 673 C MET A 46 -0.379 -2.982 7.915 1.00 0.25 C ATOM 674 O MET A 46 -1.461 -2.460 7.839 1.00 0.27 O ATOM 675 CB MET A 46 -0.371 -5.471 8.031 1.00 0.27 C ATOM 676 CG MET A 46 -0.290 -6.801 7.300 1.00 0.34 C ATOM 677 SD MET A 46 -0.527 -8.213 8.395 1.00 0.50 S ATOM 678 CE MET A 46 0.841 -7.991 9.534 1.00 1.49 C ATOM 0 H MET A 46 1.875 -4.962 6.979 1.00 0.24 H new ATOM 0 HA MET A 46 -0.772 -4.323 6.299 1.00 0.23 H new ATOM 0 HB2 MET A 46 0.343 -5.478 8.855 1.00 0.27 H new ATOM 0 HB3 MET A 46 -1.364 -5.370 8.470 1.00 0.27 H new ATOM 0 HG2 MET A 46 -1.045 -6.825 6.514 1.00 0.34 H new ATOM 0 HG3 MET A 46 0.681 -6.884 6.812 1.00 0.34 H new ATOM 0 HE1 MET A 46 0.873 -8.828 10.232 1.00 1.49 H new ATOM 0 HE2 MET A 46 1.776 -7.948 8.976 1.00 1.49 H new ATOM 0 HE3 MET A 46 0.706 -7.062 10.088 1.00 1.49 H new ATOM 688 N GLU A 47 0.627 -2.465 8.624 1.00 0.29 N ATOM 689 CA GLU A 47 0.496 -1.190 9.348 1.00 0.34 C ATOM 690 C GLU A 47 0.219 -0.048 8.353 1.00 0.32 C ATOM 691 O GLU A 47 -0.480 0.902 8.654 1.00 0.36 O ATOM 692 CB GLU A 47 1.774 -0.890 10.141 1.00 0.45 C ATOM 693 CG GLU A 47 1.724 0.415 10.925 1.00 0.58 C ATOM 694 CD GLU A 47 3.019 0.735 11.607 1.00 1.03 C ATOM 695 OE1 GLU A 47 3.908 1.334 10.967 1.00 1.88 O ATOM 696 OE2 GLU A 47 3.179 0.418 12.791 1.00 1.25 O ATOM 0 H GLU A 47 1.542 -2.906 8.715 1.00 0.29 H new ATOM 0 HA GLU A 47 -0.338 -1.270 10.045 1.00 0.34 H new ATOM 0 HB2 GLU A 47 1.961 -1.711 10.833 1.00 0.45 H new ATOM 0 HB3 GLU A 47 2.618 -0.856 9.452 1.00 0.45 H new ATOM 0 HG2 GLU A 47 1.464 1.230 10.249 1.00 0.58 H new ATOM 0 HG3 GLU A 47 0.931 0.355 11.671 1.00 0.58 H new ATOM 703 N THR A 48 0.752 -0.194 7.172 1.00 0.30 N ATOM 704 CA THR A 48 0.598 0.766 6.100 1.00 0.33 C ATOM 705 C THR A 48 -0.866 0.763 5.687 1.00 0.29 C ATOM 706 O THR A 48 -1.552 1.794 5.716 1.00 0.33 O ATOM 707 CB THR A 48 1.487 0.353 4.905 1.00 0.36 C ATOM 708 OG1 THR A 48 2.855 0.237 5.337 1.00 0.42 O ATOM 709 CG2 THR A 48 1.392 1.367 3.778 1.00 0.45 C ATOM 0 H THR A 48 1.320 -1.001 6.916 1.00 0.30 H new ATOM 0 HA THR A 48 0.898 1.762 6.425 1.00 0.33 H new ATOM 0 HB THR A 48 1.135 -0.609 4.532 1.00 0.36 H new ATOM 0 HG1 THR A 48 2.971 -0.599 5.835 1.00 0.42 H new ATOM 0 HG21 THR A 48 2.027 1.052 2.950 1.00 0.45 H new ATOM 0 HG22 THR A 48 0.359 1.436 3.437 1.00 0.45 H new ATOM 0 HG23 THR A 48 1.721 2.342 4.137 1.00 0.45 H new ATOM 717 N ALA A 49 -1.328 -0.424 5.316 1.00 0.25 N ATOM 718 CA ALA A 49 -2.706 -0.661 4.947 1.00 0.24 C ATOM 719 C ALA A 49 -3.641 -0.262 6.084 1.00 0.22 C ATOM 720 O ALA A 49 -4.714 0.250 5.844 1.00 0.23 O ATOM 721 CB ALA A 49 -2.898 -2.123 4.583 1.00 0.27 C ATOM 0 H ALA A 49 -0.742 -1.258 5.264 1.00 0.25 H new ATOM 0 HA ALA A 49 -2.949 -0.048 4.079 1.00 0.24 H new ATOM 0 HB1 ALA A 49 -3.938 -2.295 4.306 1.00 0.27 H new ATOM 0 HB2 ALA A 49 -2.252 -2.377 3.743 1.00 0.27 H new ATOM 0 HB3 ALA A 49 -2.642 -2.748 5.439 1.00 0.27 H new ATOM 727 N ALA A 50 -3.197 -0.483 7.319 1.00 0.23 N ATOM 728 CA ALA A 50 -3.944 -0.139 8.506 1.00 0.26 C ATOM 729 C ALA A 50 -4.290 1.339 8.550 1.00 0.28 C ATOM 730 O ALA A 50 -5.427 1.720 8.866 1.00 0.30 O ATOM 731 CB ALA A 50 -3.211 -0.547 9.772 1.00 0.33 C ATOM 0 H ALA A 50 -2.293 -0.913 7.516 1.00 0.23 H new ATOM 0 HA ALA A 50 -4.876 -0.702 8.457 1.00 0.26 H new ATOM 0 HB1 ALA A 50 -3.806 -0.271 10.642 1.00 0.33 H new ATOM 0 HB2 ALA A 50 -3.052 -1.625 9.769 1.00 0.33 H new ATOM 0 HB3 ALA A 50 -2.248 -0.038 9.815 1.00 0.33 H new ATOM 737 N ARG A 51 -3.306 2.161 8.217 1.00 0.31 N ATOM 738 CA ARG A 51 -3.455 3.614 8.182 1.00 0.37 C ATOM 739 C ARG A 51 -4.463 3.997 7.091 1.00 0.36 C ATOM 740 O ARG A 51 -5.267 4.930 7.248 1.00 0.40 O ATOM 741 CB ARG A 51 -2.085 4.276 7.919 1.00 0.45 C ATOM 742 CG ARG A 51 -1.003 3.849 8.908 1.00 0.54 C ATOM 743 CD ARG A 51 0.360 4.457 8.599 1.00 0.70 C ATOM 744 NE ARG A 51 1.434 3.875 9.442 1.00 1.59 N ATOM 745 CZ ARG A 51 2.398 4.578 10.079 1.00 1.76 C ATOM 746 NH1 ARG A 51 2.343 5.906 10.133 1.00 1.27 N ATOM 747 NH2 ARG A 51 3.393 3.943 10.699 1.00 2.84 N ATOM 0 H ARG A 51 -2.373 1.839 7.961 1.00 0.31 H new ATOM 0 HA ARG A 51 -3.827 3.968 9.143 1.00 0.37 H new ATOM 0 HB2 ARG A 51 -1.760 4.030 6.908 1.00 0.45 H new ATOM 0 HB3 ARG A 51 -2.199 5.359 7.963 1.00 0.45 H new ATOM 0 HG2 ARG A 51 -1.304 4.139 9.915 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -0.920 2.762 8.900 1.00 0.54 H new ATOM 0 HD2 ARG A 51 0.598 4.297 7.547 1.00 0.70 H new ATOM 0 HD3 ARG A 51 0.320 5.535 8.756 1.00 0.70 H new ATOM 0 HE ARG A 51 1.446 2.861 9.550 1.00 1.59 H new ATOM 0 HH11 ARG A 51 1.569 6.403 9.692 1.00 1.27 H new ATOM 0 HH12 ARG A 51 3.075 6.428 10.616 1.00 1.27 H new ATOM 0 HH21 ARG A 51 3.429 2.924 10.694 1.00 2.84 H new ATOM 0 HH22 ARG A 51 4.118 4.477 11.178 1.00 2.84 H new ATOM 761 N LEU A 52 -4.414 3.260 5.996 1.00 0.32 N ATOM 762 CA LEU A 52 -5.328 3.424 4.885 1.00 0.34 C ATOM 763 C LEU A 52 -6.753 3.019 5.273 1.00 0.33 C ATOM 764 O LEU A 52 -7.708 3.750 4.987 1.00 0.37 O ATOM 765 CB LEU A 52 -4.823 2.628 3.685 1.00 0.35 C ATOM 766 CG LEU A 52 -3.532 3.151 3.059 1.00 0.43 C ATOM 767 CD1 LEU A 52 -3.029 2.195 1.999 1.00 0.90 C ATOM 768 CD2 LEU A 52 -3.768 4.527 2.455 1.00 0.69 C ATOM 0 H LEU A 52 -3.727 2.520 5.854 1.00 0.32 H new ATOM 0 HA LEU A 52 -5.365 4.478 4.610 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -4.666 1.594 3.994 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -5.601 2.618 2.922 1.00 0.35 H new ATOM 0 HG LEU A 52 -2.774 3.230 3.839 1.00 0.43 H new ATOM 0 HD11 LEU A 52 -2.108 2.585 1.565 1.00 0.90 H new ATOM 0 HD12 LEU A 52 -2.834 1.222 2.450 1.00 0.90 H new ATOM 0 HD13 LEU A 52 -3.782 2.089 1.218 1.00 0.90 H new ATOM 0 HD21 LEU A 52 -2.842 4.893 2.011 1.00 0.69 H new ATOM 0 HD22 LEU A 52 -4.538 4.460 1.686 1.00 0.69 H new ATOM 0 HD23 LEU A 52 -4.093 5.216 3.235 1.00 0.69 H new ATOM 780 N GLU A 53 -6.878 1.865 5.943 1.00 0.29 N ATOM 781 CA GLU A 53 -8.167 1.353 6.424 1.00 0.32 C ATOM 782 C GLU A 53 -8.853 2.387 7.270 1.00 0.35 C ATOM 783 O GLU A 53 -10.010 2.732 7.030 1.00 0.42 O ATOM 784 CB GLU A 53 -7.996 0.117 7.303 1.00 0.32 C ATOM 785 CG GLU A 53 -7.457 -1.120 6.643 1.00 0.34 C ATOM 786 CD GLU A 53 -7.352 -2.240 7.645 1.00 0.40 C ATOM 787 OE1 GLU A 53 -6.319 -2.354 8.324 1.00 0.46 O ATOM 788 OE2 GLU A 53 -8.320 -3.000 7.815 1.00 0.48 O ATOM 0 H GLU A 53 -6.087 1.261 6.166 1.00 0.29 H new ATOM 0 HA GLU A 53 -8.750 1.104 5.537 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -7.333 0.377 8.128 1.00 0.32 H new ATOM 0 HB3 GLU A 53 -8.965 -0.126 7.738 1.00 0.32 H new ATOM 0 HG2 GLU A 53 -8.110 -1.417 5.822 1.00 0.34 H new ATOM 0 HG3 GLU A 53 -6.477 -0.914 6.213 1.00 0.34 H new ATOM 795 N SER A 54 -8.121 2.882 8.242 1.00 0.35 N ATOM 796 CA SER A 54 -8.640 3.841 9.180 1.00 0.41 C ATOM 797 C SER A 54 -9.073 5.143 8.486 1.00 0.45 C ATOM 798 O SER A 54 -10.192 5.614 8.692 1.00 0.55 O ATOM 799 CB SER A 54 -7.595 4.113 10.240 1.00 0.47 C ATOM 800 OG SER A 54 -7.105 2.882 10.784 1.00 1.19 O ATOM 0 H SER A 54 -7.146 2.628 8.402 1.00 0.35 H new ATOM 0 HA SER A 54 -9.532 3.424 9.647 1.00 0.41 H new ATOM 0 HB2 SER A 54 -6.771 4.682 9.810 1.00 0.47 H new ATOM 0 HB3 SER A 54 -8.024 4.724 11.034 1.00 0.47 H new ATOM 0 HG SER A 54 -6.429 2.505 10.183 1.00 1.19 H new ATOM 806 N ARG A 55 -8.208 5.696 7.635 1.00 0.44 N ATOM 807 CA ARG A 55 -8.517 6.953 6.961 1.00 0.54 C ATOM 808 C ARG A 55 -9.698 6.821 5.991 1.00 0.56 C ATOM 809 O ARG A 55 -10.634 7.609 6.027 1.00 0.68 O ATOM 810 CB ARG A 55 -7.317 7.504 6.184 1.00 0.63 C ATOM 811 CG ARG A 55 -7.634 8.835 5.512 1.00 0.83 C ATOM 812 CD ARG A 55 -6.646 9.219 4.431 1.00 1.08 C ATOM 813 NE ARG A 55 -5.314 9.590 4.901 1.00 1.65 N ATOM 814 CZ ARG A 55 -4.708 10.730 4.515 1.00 2.21 C ATOM 815 NH1 ARG A 55 -5.396 11.633 3.803 1.00 2.35 N ATOM 816 NH2 ARG A 55 -3.439 10.978 4.837 1.00 3.07 N ATOM 0 H ARG A 55 -7.299 5.298 7.399 1.00 0.44 H new ATOM 0 HA ARG A 55 -8.782 7.646 7.760 1.00 0.54 H new ATOM 0 HB2 ARG A 55 -6.474 7.632 6.863 1.00 0.63 H new ATOM 0 HB3 ARG A 55 -7.011 6.780 5.429 1.00 0.63 H new ATOM 0 HG2 ARG A 55 -8.633 8.785 5.078 1.00 0.83 H new ATOM 0 HG3 ARG A 55 -7.654 9.619 6.269 1.00 0.83 H new ATOM 0 HD2 ARG A 55 -6.548 8.383 3.739 1.00 1.08 H new ATOM 0 HD3 ARG A 55 -7.059 10.055 3.866 1.00 1.08 H new ATOM 0 HE ARG A 55 -4.826 8.965 5.543 1.00 1.65 H new ATOM 0 HH11 ARG A 55 -6.370 11.454 3.558 1.00 2.35 H new ATOM 0 HH12 ARG A 55 -4.946 12.499 3.506 1.00 2.35 H new ATOM 0 HH21 ARG A 55 -2.910 10.299 5.384 1.00 3.07 H new ATOM 0 HH22 ARG A 55 -2.997 11.846 4.536 1.00 3.07 H new ATOM 830 N TYR A 56 -9.669 5.808 5.149 1.00 0.50 N ATOM 831 CA TYR A 56 -10.644 5.709 4.068 1.00 0.57 C ATOM 832 C TYR A 56 -11.876 4.912 4.446 1.00 0.61 C ATOM 833 O TYR A 56 -12.777 4.731 3.625 1.00 0.74 O ATOM 834 CB TYR A 56 -9.990 5.160 2.789 1.00 0.62 C ATOM 835 CG TYR A 56 -8.924 6.078 2.227 1.00 0.67 C ATOM 836 CD1 TYR A 56 -9.255 7.183 1.451 1.00 0.75 C ATOM 837 CD2 TYR A 56 -7.583 5.820 2.451 1.00 0.74 C ATOM 838 CE1 TYR A 56 -8.273 7.997 0.913 1.00 0.85 C ATOM 839 CE2 TYR A 56 -6.601 6.631 1.926 1.00 0.85 C ATOM 840 CZ TYR A 56 -6.989 7.813 1.238 1.00 0.91 C ATOM 841 OH TYR A 56 -5.956 8.509 0.610 1.00 1.01 O ATOM 0 H TYR A 56 -8.991 5.047 5.186 1.00 0.50 H new ATOM 0 HA TYR A 56 -10.993 6.723 3.871 1.00 0.57 H new ATOM 0 HB2 TYR A 56 -9.548 4.187 3.003 1.00 0.62 H new ATOM 0 HB3 TYR A 56 -10.760 5.001 2.034 1.00 0.62 H new ATOM 0 HD1 TYR A 56 -10.294 7.410 1.265 1.00 0.75 H new ATOM 0 HD2 TYR A 56 -7.301 4.966 3.049 1.00 0.74 H new ATOM 0 HE1 TYR A 56 -8.545 8.785 0.227 1.00 0.85 H new ATOM 0 HE2 TYR A 56 -5.558 6.374 2.035 1.00 0.85 H new ATOM 0 HH TYR A 56 -5.096 8.232 0.991 1.00 1.01 H new ATOM 851 N GLY A 57 -11.925 4.470 5.691 1.00 0.58 N ATOM 852 CA GLY A 57 -13.074 3.749 6.194 1.00 0.66 C ATOM 853 C GLY A 57 -13.283 2.444 5.482 1.00 0.71 C ATOM 854 O GLY A 57 -14.366 2.187 4.914 1.00 0.93 O ATOM 0 H GLY A 57 -11.177 4.600 6.372 1.00 0.58 H new ATOM 0 HA2 GLY A 57 -12.945 3.562 7.260 1.00 0.66 H new ATOM 0 HA3 GLY A 57 -13.965 4.367 6.084 1.00 0.66 H new ATOM 858 N VAL A 58 -12.281 1.631 5.503 1.00 0.60 N ATOM 859 CA VAL A 58 -12.326 0.358 4.852 1.00 0.65 C ATOM 860 C VAL A 58 -11.659 -0.669 5.775 1.00 0.60 C ATOM 861 O VAL A 58 -11.152 -0.287 6.843 1.00 0.70 O ATOM 862 CB VAL A 58 -11.645 0.427 3.430 1.00 0.69 C ATOM 863 CG1 VAL A 58 -10.139 0.639 3.513 1.00 1.09 C ATOM 864 CG2 VAL A 58 -12.003 -0.760 2.543 1.00 1.16 C ATOM 0 H VAL A 58 -11.399 1.830 5.975 1.00 0.60 H new ATOM 0 HA VAL A 58 -13.358 0.055 4.673 1.00 0.65 H new ATOM 0 HB VAL A 58 -12.062 1.311 2.947 1.00 0.69 H new ATOM 0 HG11 VAL A 58 -9.721 0.679 2.507 1.00 1.09 H new ATOM 0 HG12 VAL A 58 -9.931 1.576 4.030 1.00 1.09 H new ATOM 0 HG13 VAL A 58 -9.685 -0.186 4.062 1.00 1.09 H new ATOM 0 HG21 VAL A 58 -11.505 -0.657 1.579 1.00 1.16 H new ATOM 0 HG22 VAL A 58 -11.678 -1.683 3.022 1.00 1.16 H new ATOM 0 HG23 VAL A 58 -13.082 -0.790 2.393 1.00 1.16 H new ATOM 874 N SER A 59 -11.659 -1.920 5.402 1.00 0.62 N ATOM 875 CA SER A 59 -11.044 -2.952 6.179 1.00 0.67 C ATOM 876 C SER A 59 -10.359 -3.941 5.259 1.00 0.59 C ATOM 877 O SER A 59 -10.875 -4.262 4.179 1.00 0.72 O ATOM 878 CB SER A 59 -12.094 -3.638 7.059 1.00 0.92 C ATOM 879 OG SER A 59 -12.644 -2.701 7.990 1.00 1.87 O ATOM 0 H SER A 59 -12.092 -2.251 4.540 1.00 0.62 H new ATOM 0 HA SER A 59 -10.289 -2.520 6.835 1.00 0.67 H new ATOM 0 HB2 SER A 59 -12.887 -4.052 6.436 1.00 0.92 H new ATOM 0 HB3 SER A 59 -11.641 -4.472 7.595 1.00 0.92 H new ATOM 0 HG SER A 59 -13.315 -3.148 8.547 1.00 1.87 H new ATOM 885 N ILE A 60 -9.188 -4.370 5.653 1.00 0.48 N ATOM 886 CA ILE A 60 -8.382 -5.281 4.877 1.00 0.45 C ATOM 887 C ILE A 60 -7.928 -6.417 5.779 1.00 0.51 C ATOM 888 O ILE A 60 -7.288 -6.168 6.811 1.00 0.57 O ATOM 889 CB ILE A 60 -7.106 -4.575 4.318 1.00 0.40 C ATOM 890 CG1 ILE A 60 -7.472 -3.322 3.509 1.00 0.40 C ATOM 891 CG2 ILE A 60 -6.289 -5.543 3.452 1.00 0.43 C ATOM 892 CD1 ILE A 60 -6.272 -2.505 3.088 1.00 0.41 C ATOM 0 H ILE A 60 -8.759 -4.093 6.536 1.00 0.48 H new ATOM 0 HA ILE A 60 -8.983 -5.643 4.043 1.00 0.45 H new ATOM 0 HB ILE A 60 -6.499 -4.265 5.169 1.00 0.40 H new ATOM 0 HG12 ILE A 60 -8.027 -3.622 2.620 1.00 0.40 H new ATOM 0 HG13 ILE A 60 -8.137 -2.696 4.104 1.00 0.40 H new ATOM 0 HG21 ILE A 60 -5.404 -5.033 3.072 1.00 0.43 H new ATOM 0 HG22 ILE A 60 -5.984 -6.400 4.053 1.00 0.43 H new ATOM 0 HG23 ILE A 60 -6.898 -5.885 2.615 1.00 0.43 H new ATOM 0 HD11 ILE A 60 -6.605 -1.636 2.521 1.00 0.41 H new ATOM 0 HD12 ILE A 60 -5.728 -2.175 3.973 1.00 0.41 H new ATOM 0 HD13 ILE A 60 -5.617 -3.115 2.466 1.00 0.41 H new ATOM 904 N PRO A 61 -8.275 -7.663 5.437 1.00 0.58 N ATOM 905 CA PRO A 61 -7.835 -8.830 6.182 1.00 0.66 C ATOM 906 C PRO A 61 -6.313 -8.941 6.136 1.00 0.56 C ATOM 907 O PRO A 61 -5.711 -8.953 5.048 1.00 0.44 O ATOM 908 CB PRO A 61 -8.481 -10.012 5.438 1.00 0.78 C ATOM 909 CG PRO A 61 -9.591 -9.407 4.653 1.00 0.87 C ATOM 910 CD PRO A 61 -9.134 -8.028 4.300 1.00 0.66 C ATOM 0 HA PRO A 61 -8.116 -8.792 7.234 1.00 0.66 H new ATOM 0 HB2 PRO A 61 -7.762 -10.510 4.787 1.00 0.78 H new ATOM 0 HB3 PRO A 61 -8.853 -10.762 6.135 1.00 0.78 H new ATOM 0 HG2 PRO A 61 -9.800 -9.991 3.757 1.00 0.87 H new ATOM 0 HG3 PRO A 61 -10.511 -9.377 5.236 1.00 0.87 H new ATOM 0 HD2 PRO A 61 -8.585 -8.013 3.358 1.00 0.66 H new ATOM 0 HD3 PRO A 61 -9.973 -7.340 4.191 1.00 0.66 H new ATOM 918 N ASP A 62 -5.713 -9.002 7.307 1.00 0.67 N ATOM 919 CA ASP A 62 -4.251 -9.069 7.500 1.00 0.67 C ATOM 920 C ASP A 62 -3.591 -10.178 6.678 1.00 0.54 C ATOM 921 O ASP A 62 -2.460 -10.028 6.241 1.00 0.52 O ATOM 922 CB ASP A 62 -3.887 -9.251 8.989 1.00 0.90 C ATOM 923 CG ASP A 62 -4.295 -10.599 9.544 1.00 1.18 C ATOM 924 OD1 ASP A 62 -5.479 -10.759 9.933 1.00 1.29 O ATOM 925 OD2 ASP A 62 -3.454 -11.535 9.585 1.00 1.83 O ATOM 0 H ASP A 62 -6.231 -9.007 8.186 1.00 0.67 H new ATOM 0 HA ASP A 62 -3.864 -8.114 7.145 1.00 0.67 H new ATOM 0 HB2 ASP A 62 -2.811 -9.126 9.111 1.00 0.90 H new ATOM 0 HB3 ASP A 62 -4.367 -8.465 9.572 1.00 0.90 H new ATOM 930 N ASP A 63 -4.299 -11.275 6.443 1.00 0.56 N ATOM 931 CA ASP A 63 -3.736 -12.376 5.663 1.00 0.55 C ATOM 932 C ASP A 63 -3.574 -11.972 4.215 1.00 0.44 C ATOM 933 O ASP A 63 -2.573 -12.287 3.581 1.00 0.46 O ATOM 934 CB ASP A 63 -4.597 -13.634 5.758 1.00 0.75 C ATOM 935 CG ASP A 63 -4.076 -14.765 4.886 1.00 1.54 C ATOM 936 OD1 ASP A 63 -3.043 -15.382 5.235 1.00 1.84 O ATOM 937 OD2 ASP A 63 -4.696 -15.063 3.857 1.00 2.34 O ATOM 0 H ASP A 63 -5.251 -11.428 6.775 1.00 0.56 H new ATOM 0 HA ASP A 63 -2.757 -12.605 6.084 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -4.634 -13.967 6.795 1.00 0.75 H new ATOM 0 HB3 ASP A 63 -5.619 -13.394 5.464 1.00 0.75 H new ATOM 942 N VAL A 64 -4.535 -11.226 3.721 1.00 0.41 N ATOM 943 CA VAL A 64 -4.507 -10.743 2.355 1.00 0.40 C ATOM 944 C VAL A 64 -3.495 -9.589 2.280 1.00 0.34 C ATOM 945 O VAL A 64 -2.705 -9.493 1.342 1.00 0.41 O ATOM 946 CB VAL A 64 -5.909 -10.254 1.900 1.00 0.52 C ATOM 947 CG1 VAL A 64 -5.919 -9.943 0.413 1.00 0.65 C ATOM 948 CG2 VAL A 64 -6.978 -11.283 2.232 1.00 0.66 C ATOM 0 H VAL A 64 -5.357 -10.936 4.251 1.00 0.41 H new ATOM 0 HA VAL A 64 -4.215 -11.555 1.689 1.00 0.40 H new ATOM 0 HB VAL A 64 -6.134 -9.337 2.445 1.00 0.52 H new ATOM 0 HG11 VAL A 64 -6.912 -9.603 0.119 1.00 0.65 H new ATOM 0 HG12 VAL A 64 -5.190 -9.162 0.200 1.00 0.65 H new ATOM 0 HG13 VAL A 64 -5.663 -10.841 -0.148 1.00 0.65 H new ATOM 0 HG21 VAL A 64 -7.950 -10.916 1.903 1.00 0.66 H new ATOM 0 HG22 VAL A 64 -6.752 -12.220 1.723 1.00 0.66 H new ATOM 0 HG23 VAL A 64 -6.999 -11.451 3.309 1.00 0.66 H new ATOM 958 N ALA A 65 -3.524 -8.732 3.295 1.00 0.33 N ATOM 959 CA ALA A 65 -2.581 -7.618 3.429 1.00 0.39 C ATOM 960 C ALA A 65 -1.123 -8.111 3.494 1.00 0.41 C ATOM 961 O ALA A 65 -0.207 -7.406 3.116 1.00 0.51 O ATOM 962 CB ALA A 65 -2.917 -6.784 4.655 1.00 0.46 C ATOM 0 H ALA A 65 -4.204 -8.787 4.053 1.00 0.33 H new ATOM 0 HA ALA A 65 -2.677 -6.994 2.540 1.00 0.39 H new ATOM 0 HB1 ALA A 65 -2.208 -5.961 4.741 1.00 0.46 H new ATOM 0 HB2 ALA A 65 -3.927 -6.385 4.558 1.00 0.46 H new ATOM 0 HB3 ALA A 65 -2.858 -7.408 5.547 1.00 0.46 H new ATOM 968 N GLY A 66 -0.928 -9.318 3.988 1.00 0.40 N ATOM 969 CA GLY A 66 0.395 -9.895 4.042 1.00 0.48 C ATOM 970 C GLY A 66 0.634 -10.878 2.911 1.00 0.48 C ATOM 971 O GLY A 66 1.613 -11.619 2.923 1.00 0.61 O ATOM 0 H GLY A 66 -1.669 -9.915 4.356 1.00 0.40 H new ATOM 0 HA2 GLY A 66 1.139 -9.100 3.994 1.00 0.48 H new ATOM 0 HA3 GLY A 66 0.531 -10.402 4.997 1.00 0.48 H new ATOM 975 N ARG A 67 -0.269 -10.897 1.953 1.00 0.43 N ATOM 976 CA ARG A 67 -0.163 -11.777 0.790 1.00 0.48 C ATOM 977 C ARG A 67 0.345 -10.966 -0.396 1.00 0.36 C ATOM 978 O ARG A 67 0.928 -11.498 -1.345 1.00 0.40 O ATOM 979 CB ARG A 67 -1.544 -12.349 0.456 1.00 0.64 C ATOM 980 CG ARG A 67 -1.575 -13.396 -0.648 1.00 1.16 C ATOM 981 CD ARG A 67 -3.010 -13.757 -0.999 1.00 1.45 C ATOM 982 NE ARG A 67 -3.777 -14.175 0.184 1.00 2.16 N ATOM 983 CZ ARG A 67 -5.106 -14.078 0.321 1.00 3.05 C ATOM 984 NH1 ARG A 67 -5.859 -13.579 -0.665 1.00 3.43 N ATOM 985 NH2 ARG A 67 -5.675 -14.459 1.456 1.00 3.98 N ATOM 0 H ARG A 67 -1.100 -10.306 1.951 1.00 0.43 H new ATOM 0 HA ARG A 67 0.525 -12.594 1.006 1.00 0.48 H new ATOM 0 HB2 ARG A 67 -1.963 -12.789 1.361 1.00 0.64 H new ATOM 0 HB3 ARG A 67 -2.198 -11.526 0.169 1.00 0.64 H new ATOM 0 HG2 ARG A 67 -1.063 -13.016 -1.532 1.00 1.16 H new ATOM 0 HG3 ARG A 67 -1.037 -14.288 -0.327 1.00 1.16 H new ATOM 0 HD2 ARG A 67 -3.497 -12.899 -1.462 1.00 1.45 H new ATOM 0 HD3 ARG A 67 -3.012 -14.561 -1.735 1.00 1.45 H new ATOM 0 HE ARG A 67 -3.254 -14.572 0.965 1.00 2.16 H new ATOM 0 HH11 ARG A 67 -5.422 -13.268 -1.533 1.00 3.43 H new ATOM 0 HH12 ARG A 67 -6.870 -13.510 -0.550 1.00 3.43 H new ATOM 0 HH21 ARG A 67 -5.101 -14.823 2.217 1.00 3.98 H new ATOM 0 HH22 ARG A 67 -6.686 -14.388 1.568 1.00 3.98 H new ATOM 999 N VAL A 68 0.108 -9.678 -0.330 1.00 0.33 N ATOM 1000 CA VAL A 68 0.490 -8.755 -1.374 1.00 0.34 C ATOM 1001 C VAL A 68 1.988 -8.414 -1.280 1.00 0.35 C ATOM 1002 O VAL A 68 2.421 -7.614 -0.476 1.00 0.44 O ATOM 1003 CB VAL A 68 -0.411 -7.478 -1.349 1.00 0.38 C ATOM 1004 CG1 VAL A 68 -1.843 -7.852 -1.697 1.00 0.38 C ATOM 1005 CG2 VAL A 68 -0.396 -6.797 0.010 1.00 0.41 C ATOM 0 H VAL A 68 -0.361 -9.235 0.460 1.00 0.33 H new ATOM 0 HA VAL A 68 0.330 -9.237 -2.338 1.00 0.34 H new ATOM 0 HB VAL A 68 -0.008 -6.781 -2.084 1.00 0.38 H new ATOM 0 HG11 VAL A 68 -2.467 -6.959 -1.678 1.00 0.38 H new ATOM 0 HG12 VAL A 68 -1.872 -8.294 -2.693 1.00 0.38 H new ATOM 0 HG13 VAL A 68 -2.218 -8.572 -0.970 1.00 0.38 H new ATOM 0 HG21 VAL A 68 -1.035 -5.915 -0.018 1.00 0.41 H new ATOM 0 HG22 VAL A 68 -0.765 -7.488 0.768 1.00 0.41 H new ATOM 0 HG23 VAL A 68 0.623 -6.499 0.256 1.00 0.41 H new ATOM 1015 N ASP A 69 2.764 -9.096 -2.072 1.00 0.36 N ATOM 1016 CA ASP A 69 4.221 -8.945 -2.061 1.00 0.40 C ATOM 1017 C ASP A 69 4.663 -7.841 -2.991 1.00 0.32 C ATOM 1018 O ASP A 69 5.759 -7.269 -2.848 1.00 0.32 O ATOM 1019 CB ASP A 69 4.856 -10.270 -2.458 1.00 0.57 C ATOM 1020 CG ASP A 69 6.361 -10.267 -2.523 1.00 1.13 C ATOM 1021 OD1 ASP A 69 6.901 -9.903 -3.566 1.00 1.91 O ATOM 1022 OD2 ASP A 69 7.027 -10.738 -1.567 1.00 1.27 O ATOM 0 H ASP A 69 2.421 -9.777 -2.750 1.00 0.36 H new ATOM 0 HA ASP A 69 4.544 -8.670 -1.057 1.00 0.40 H new ATOM 0 HB2 ASP A 69 4.541 -11.033 -1.746 1.00 0.57 H new ATOM 0 HB3 ASP A 69 4.467 -10.563 -3.433 1.00 0.57 H new ATOM 1027 N THR A 70 3.830 -7.515 -3.915 1.00 0.32 N ATOM 1028 CA THR A 70 4.132 -6.482 -4.830 1.00 0.31 C ATOM 1029 C THR A 70 3.065 -5.395 -4.744 1.00 0.27 C ATOM 1030 O THR A 70 1.875 -5.694 -4.501 1.00 0.29 O ATOM 1031 CB THR A 70 4.275 -7.047 -6.255 1.00 0.41 C ATOM 1032 OG1 THR A 70 3.095 -7.775 -6.607 1.00 0.45 O ATOM 1033 CG2 THR A 70 5.481 -7.976 -6.317 1.00 0.47 C ATOM 0 H THR A 70 2.922 -7.959 -4.055 1.00 0.32 H new ATOM 0 HA THR A 70 5.090 -6.031 -4.571 1.00 0.31 H new ATOM 0 HB THR A 70 4.413 -6.223 -6.955 1.00 0.41 H new ATOM 0 HG1 THR A 70 3.328 -8.492 -7.233 1.00 0.45 H new ATOM 0 HG21 THR A 70 5.581 -8.375 -7.326 1.00 0.47 H new ATOM 0 HG22 THR A 70 6.382 -7.421 -6.055 1.00 0.47 H new ATOM 0 HG23 THR A 70 5.344 -8.797 -5.614 1.00 0.47 H new ATOM 1041 N PRO A 71 3.470 -4.120 -4.875 1.00 0.25 N ATOM 1042 CA PRO A 71 2.570 -2.973 -4.790 1.00 0.24 C ATOM 1043 C PRO A 71 1.382 -3.072 -5.724 1.00 0.21 C ATOM 1044 O PRO A 71 0.298 -2.620 -5.378 1.00 0.25 O ATOM 1045 CB PRO A 71 3.453 -1.790 -5.159 1.00 0.29 C ATOM 1046 CG PRO A 71 4.820 -2.230 -4.795 1.00 0.32 C ATOM 1047 CD PRO A 71 4.861 -3.696 -5.078 1.00 0.30 C ATOM 0 HA PRO A 71 2.125 -2.894 -3.798 1.00 0.24 H new ATOM 0 HB2 PRO A 71 3.380 -1.554 -6.221 1.00 0.29 H new ATOM 0 HB3 PRO A 71 3.165 -0.892 -4.612 1.00 0.29 H new ATOM 0 HG2 PRO A 71 5.571 -1.697 -5.378 1.00 0.32 H new ATOM 0 HG3 PRO A 71 5.030 -2.028 -3.745 1.00 0.32 H new ATOM 0 HD2 PRO A 71 5.199 -3.900 -6.094 1.00 0.30 H new ATOM 0 HD3 PRO A 71 5.542 -4.216 -4.405 1.00 0.30 H new ATOM 1055 N ARG A 72 1.593 -3.661 -6.909 1.00 0.22 N ATOM 1056 CA ARG A 72 0.514 -3.859 -7.879 1.00 0.26 C ATOM 1057 C ARG A 72 -0.689 -4.580 -7.226 1.00 0.25 C ATOM 1058 O ARG A 72 -1.835 -4.162 -7.397 1.00 0.29 O ATOM 1059 CB ARG A 72 1.003 -4.628 -9.133 1.00 0.40 C ATOM 1060 CG ARG A 72 1.378 -6.079 -8.873 1.00 0.92 C ATOM 1061 CD ARG A 72 1.799 -6.810 -10.123 1.00 0.95 C ATOM 1062 NE ARG A 72 3.085 -6.352 -10.635 1.00 0.67 N ATOM 1063 CZ ARG A 72 4.215 -7.052 -10.540 1.00 0.93 C ATOM 1064 NH1 ARG A 72 4.261 -8.152 -9.797 1.00 1.48 N ATOM 1065 NH2 ARG A 72 5.298 -6.652 -11.174 1.00 1.29 N ATOM 0 H ARG A 72 2.502 -4.008 -7.216 1.00 0.22 H new ATOM 0 HA ARG A 72 0.186 -2.873 -8.208 1.00 0.26 H new ATOM 0 HB2 ARG A 72 0.220 -4.598 -9.891 1.00 0.40 H new ATOM 0 HB3 ARG A 72 1.868 -4.110 -9.547 1.00 0.40 H new ATOM 0 HG2 ARG A 72 2.190 -6.114 -8.147 1.00 0.92 H new ATOM 0 HG3 ARG A 72 0.528 -6.594 -8.426 1.00 0.92 H new ATOM 0 HD2 ARG A 72 1.855 -7.878 -9.913 1.00 0.95 H new ATOM 0 HD3 ARG A 72 1.038 -6.676 -10.891 1.00 0.95 H new ATOM 0 HE ARG A 72 3.122 -5.441 -11.093 1.00 0.67 H new ATOM 0 HH11 ARG A 72 3.429 -8.464 -9.296 1.00 1.48 H new ATOM 0 HH12 ARG A 72 5.128 -8.684 -9.727 1.00 1.48 H new ATOM 0 HH21 ARG A 72 5.274 -5.804 -11.740 1.00 1.29 H new ATOM 0 HH22 ARG A 72 6.161 -7.190 -11.099 1.00 1.29 H new ATOM 1079 N GLU A 73 -0.393 -5.628 -6.439 1.00 0.24 N ATOM 1080 CA GLU A 73 -1.404 -6.441 -5.778 1.00 0.28 C ATOM 1081 C GLU A 73 -2.155 -5.621 -4.748 1.00 0.26 C ATOM 1082 O GLU A 73 -3.381 -5.599 -4.721 1.00 0.28 O ATOM 1083 CB GLU A 73 -0.750 -7.637 -5.080 1.00 0.34 C ATOM 1084 CG GLU A 73 0.017 -8.577 -5.985 1.00 0.44 C ATOM 1085 CD GLU A 73 -0.845 -9.200 -7.045 1.00 1.22 C ATOM 1086 OE1 GLU A 73 -1.790 -9.945 -6.696 1.00 1.24 O ATOM 1087 OE2 GLU A 73 -0.589 -8.969 -8.247 1.00 2.13 O ATOM 0 H GLU A 73 0.563 -5.929 -6.248 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.101 -6.796 -6.537 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.071 -7.262 -4.314 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.526 -8.206 -4.567 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.832 -8.031 -6.461 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.470 -9.365 -5.383 1.00 0.44 H new ATOM 1094 N LEU A 74 -1.398 -4.910 -3.930 1.00 0.26 N ATOM 1095 CA LEU A 74 -1.947 -4.123 -2.839 1.00 0.28 C ATOM 1096 C LEU A 74 -2.774 -2.956 -3.388 1.00 0.26 C ATOM 1097 O LEU A 74 -3.869 -2.680 -2.889 1.00 0.29 O ATOM 1098 CB LEU A 74 -0.784 -3.679 -1.889 1.00 0.31 C ATOM 1099 CG LEU A 74 -1.114 -2.886 -0.589 1.00 0.31 C ATOM 1100 CD1 LEU A 74 -1.388 -1.430 -0.870 1.00 0.81 C ATOM 1101 CD2 LEU A 74 -2.289 -3.510 0.162 1.00 0.90 C ATOM 0 H LEU A 74 -0.382 -4.862 -4.004 1.00 0.26 H new ATOM 0 HA LEU A 74 -2.636 -4.721 -2.243 1.00 0.28 H new ATOM 0 HB2 LEU A 74 -0.242 -4.578 -1.594 1.00 0.31 H new ATOM 0 HB3 LEU A 74 -0.097 -3.071 -2.477 1.00 0.31 H new ATOM 0 HG LEU A 74 -0.229 -2.944 0.045 1.00 0.31 H new ATOM 0 HD11 LEU A 74 -1.613 -0.915 0.064 1.00 0.81 H new ATOM 0 HD12 LEU A 74 -0.510 -0.977 -1.331 1.00 0.81 H new ATOM 0 HD13 LEU A 74 -2.239 -1.344 -1.546 1.00 0.81 H new ATOM 0 HD21 LEU A 74 -2.493 -2.932 1.064 1.00 0.90 H new ATOM 0 HD22 LEU A 74 -3.172 -3.508 -0.477 1.00 0.90 H new ATOM 0 HD23 LEU A 74 -2.042 -4.536 0.436 1.00 0.90 H new ATOM 1113 N LEU A 75 -2.258 -2.295 -4.415 1.00 0.23 N ATOM 1114 CA LEU A 75 -2.971 -1.213 -5.081 1.00 0.23 C ATOM 1115 C LEU A 75 -4.305 -1.729 -5.613 1.00 0.24 C ATOM 1116 O LEU A 75 -5.352 -1.162 -5.331 1.00 0.30 O ATOM 1117 CB LEU A 75 -2.132 -0.642 -6.235 1.00 0.23 C ATOM 1118 CG LEU A 75 -2.717 0.573 -6.959 1.00 0.28 C ATOM 1119 CD1 LEU A 75 -2.850 1.749 -6.006 1.00 0.34 C ATOM 1120 CD2 LEU A 75 -1.855 0.950 -8.153 1.00 0.34 C ATOM 0 H LEU A 75 -1.338 -2.492 -4.809 1.00 0.23 H new ATOM 0 HA LEU A 75 -3.152 -0.416 -4.359 1.00 0.23 H new ATOM 0 HB2 LEU A 75 -1.152 -0.369 -5.844 1.00 0.23 H new ATOM 0 HB3 LEU A 75 -1.973 -1.434 -6.967 1.00 0.23 H new ATOM 0 HG LEU A 75 -3.711 0.310 -7.322 1.00 0.28 H new ATOM 0 HD11 LEU A 75 -3.268 2.603 -6.539 1.00 0.34 H new ATOM 0 HD12 LEU A 75 -3.510 1.477 -5.182 1.00 0.34 H new ATOM 0 HD13 LEU A 75 -1.868 2.011 -5.613 1.00 0.34 H new ATOM 0 HD21 LEU A 75 -2.287 1.816 -8.655 1.00 0.34 H new ATOM 0 HD22 LEU A 75 -0.848 1.193 -7.813 1.00 0.34 H new ATOM 0 HD23 LEU A 75 -1.811 0.112 -8.849 1.00 0.34 H new ATOM 1132 N ASP A 76 -4.245 -2.846 -6.334 1.00 0.22 N ATOM 1133 CA ASP A 76 -5.426 -3.490 -6.939 1.00 0.25 C ATOM 1134 C ASP A 76 -6.447 -3.875 -5.874 1.00 0.27 C ATOM 1135 O ASP A 76 -7.659 -3.669 -6.052 1.00 0.30 O ATOM 1136 CB ASP A 76 -4.998 -4.738 -7.725 1.00 0.33 C ATOM 1137 CG ASP A 76 -6.151 -5.481 -8.365 1.00 0.46 C ATOM 1138 OD1 ASP A 76 -6.775 -6.341 -7.696 1.00 0.57 O ATOM 1139 OD2 ASP A 76 -6.481 -5.201 -9.530 1.00 0.56 O ATOM 0 H ASP A 76 -3.372 -3.340 -6.521 1.00 0.22 H new ATOM 0 HA ASP A 76 -5.892 -2.775 -7.618 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.292 -4.443 -8.501 1.00 0.33 H new ATOM 0 HB3 ASP A 76 -4.469 -5.415 -7.054 1.00 0.33 H new ATOM 1144 N LEU A 77 -5.939 -4.401 -4.766 1.00 0.30 N ATOM 1145 CA LEU A 77 -6.739 -4.819 -3.619 1.00 0.36 C ATOM 1146 C LEU A 77 -7.517 -3.618 -3.102 1.00 0.34 C ATOM 1147 O LEU A 77 -8.753 -3.624 -3.061 1.00 0.38 O ATOM 1148 CB LEU A 77 -5.772 -5.355 -2.515 1.00 0.47 C ATOM 1149 CG LEU A 77 -6.341 -6.103 -1.272 1.00 0.98 C ATOM 1150 CD1 LEU A 77 -5.190 -6.599 -0.421 1.00 1.57 C ATOM 1151 CD2 LEU A 77 -7.249 -5.228 -0.407 1.00 1.96 C ATOM 0 H LEU A 77 -4.939 -4.552 -4.636 1.00 0.30 H new ATOM 0 HA LEU A 77 -7.442 -5.604 -3.898 1.00 0.36 H new ATOM 0 HB2 LEU A 77 -5.066 -6.028 -3.002 1.00 0.47 H new ATOM 0 HB3 LEU A 77 -5.199 -4.504 -2.146 1.00 0.47 H new ATOM 0 HG LEU A 77 -6.946 -6.928 -1.648 1.00 0.98 H new ATOM 0 HD11 LEU A 77 -5.582 -7.123 0.451 1.00 1.57 H new ATOM 0 HD12 LEU A 77 -4.572 -7.279 -1.006 1.00 1.57 H new ATOM 0 HD13 LEU A 77 -4.588 -5.751 -0.094 1.00 1.57 H new ATOM 0 HD21 LEU A 77 -7.612 -5.808 0.442 1.00 1.96 H new ATOM 0 HD22 LEU A 77 -6.687 -4.367 -0.045 1.00 1.96 H new ATOM 0 HD23 LEU A 77 -8.096 -4.884 -1.001 1.00 1.96 H new ATOM 1163 N ILE A 78 -6.793 -2.574 -2.758 1.00 0.32 N ATOM 1164 CA ILE A 78 -7.401 -1.410 -2.177 1.00 0.34 C ATOM 1165 C ILE A 78 -8.271 -0.669 -3.192 1.00 0.31 C ATOM 1166 O ILE A 78 -9.280 -0.125 -2.836 1.00 0.39 O ATOM 1167 CB ILE A 78 -6.362 -0.476 -1.494 1.00 0.38 C ATOM 1168 CG1 ILE A 78 -5.574 -1.282 -0.453 1.00 0.46 C ATOM 1169 CG2 ILE A 78 -7.057 0.705 -0.815 1.00 0.43 C ATOM 1170 CD1 ILE A 78 -4.521 -0.493 0.284 1.00 0.55 C ATOM 0 H ILE A 78 -5.781 -2.514 -2.873 1.00 0.32 H new ATOM 0 HA ILE A 78 -8.061 -1.757 -1.382 1.00 0.34 H new ATOM 0 HB ILE A 78 -5.685 -0.083 -2.253 1.00 0.38 H new ATOM 0 HG12 ILE A 78 -6.274 -1.696 0.273 1.00 0.46 H new ATOM 0 HG13 ILE A 78 -5.096 -2.125 -0.951 1.00 0.46 H new ATOM 0 HG21 ILE A 78 -6.311 1.345 -0.344 1.00 0.43 H new ATOM 0 HG22 ILE A 78 -7.609 1.279 -1.559 1.00 0.43 H new ATOM 0 HG23 ILE A 78 -7.747 0.334 -0.057 1.00 0.43 H new ATOM 0 HD11 ILE A 78 -4.014 -1.141 0.999 1.00 0.55 H new ATOM 0 HD12 ILE A 78 -3.795 -0.101 -0.428 1.00 0.55 H new ATOM 0 HD13 ILE A 78 -4.992 0.335 0.815 1.00 0.55 H new ATOM 1182 N ASN A 79 -7.901 -0.709 -4.466 1.00 0.29 N ATOM 1183 CA ASN A 79 -8.728 -0.101 -5.534 1.00 0.31 C ATOM 1184 C ASN A 79 -10.108 -0.741 -5.569 1.00 0.32 C ATOM 1185 O ASN A 79 -11.130 -0.040 -5.634 1.00 0.38 O ATOM 1186 CB ASN A 79 -8.058 -0.212 -6.925 1.00 0.34 C ATOM 1187 CG ASN A 79 -7.032 0.885 -7.250 1.00 0.52 C ATOM 1188 OD1 ASN A 79 -6.817 1.210 -8.414 1.00 1.14 O ATOM 1189 ND2 ASN A 79 -6.417 1.476 -6.250 1.00 0.52 N ATOM 0 H ASN A 79 -7.042 -1.150 -4.797 1.00 0.29 H new ATOM 0 HA ASN A 79 -8.827 0.959 -5.299 1.00 0.31 H new ATOM 0 HB2 ASN A 79 -7.564 -1.181 -6.995 1.00 0.34 H new ATOM 0 HB3 ASN A 79 -8.837 -0.195 -7.687 1.00 0.34 H new ATOM 0 HD21 ASN A 79 -5.745 2.221 -6.433 1.00 0.52 H new ATOM 0 HD22 ASN A 79 -6.612 1.189 -5.291 1.00 0.52 H new ATOM 1196 N GLY A 80 -10.135 -2.062 -5.473 1.00 0.34 N ATOM 1197 CA GLY A 80 -11.390 -2.784 -5.465 1.00 0.42 C ATOM 1198 C GLY A 80 -12.181 -2.502 -4.205 1.00 0.45 C ATOM 1199 O GLY A 80 -13.401 -2.324 -4.248 1.00 0.53 O ATOM 0 H GLY A 80 -9.305 -2.650 -5.400 1.00 0.34 H new ATOM 0 HA2 GLY A 80 -11.979 -2.502 -6.337 1.00 0.42 H new ATOM 0 HA3 GLY A 80 -11.197 -3.854 -5.543 1.00 0.42 H new ATOM 1203 N ALA A 81 -11.476 -2.422 -3.091 1.00 0.44 N ATOM 1204 CA ALA A 81 -12.083 -2.153 -1.795 1.00 0.52 C ATOM 1205 C ALA A 81 -12.603 -0.712 -1.707 1.00 0.51 C ATOM 1206 O ALA A 81 -13.631 -0.453 -1.098 1.00 0.60 O ATOM 1207 CB ALA A 81 -11.079 -2.429 -0.684 1.00 0.59 C ATOM 0 H ALA A 81 -10.464 -2.542 -3.057 1.00 0.44 H new ATOM 0 HA ALA A 81 -12.938 -2.818 -1.675 1.00 0.52 H new ATOM 0 HB1 ALA A 81 -11.540 -2.225 0.282 1.00 0.59 H new ATOM 0 HB2 ALA A 81 -10.769 -3.473 -0.725 1.00 0.59 H new ATOM 0 HB3 ALA A 81 -10.208 -1.786 -0.813 1.00 0.59 H new ATOM 1213 N LEU A 82 -11.893 0.209 -2.332 1.00 0.48 N ATOM 1214 CA LEU A 82 -12.266 1.613 -2.355 1.00 0.56 C ATOM 1215 C LEU A 82 -13.514 1.849 -3.167 1.00 0.59 C ATOM 1216 O LEU A 82 -14.312 2.721 -2.843 1.00 0.75 O ATOM 1217 CB LEU A 82 -11.105 2.470 -2.858 1.00 0.63 C ATOM 1218 CG LEU A 82 -9.956 2.670 -1.871 1.00 0.72 C ATOM 1219 CD1 LEU A 82 -8.846 3.470 -2.508 1.00 1.42 C ATOM 1220 CD2 LEU A 82 -10.445 3.357 -0.605 1.00 1.10 C ATOM 0 H LEU A 82 -11.034 0.003 -2.842 1.00 0.48 H new ATOM 0 HA LEU A 82 -12.493 1.912 -1.332 1.00 0.56 H new ATOM 0 HB2 LEU A 82 -10.706 2.014 -3.764 1.00 0.63 H new ATOM 0 HB3 LEU A 82 -11.494 3.449 -3.138 1.00 0.63 H new ATOM 0 HG LEU A 82 -9.566 1.689 -1.599 1.00 0.72 H new ATOM 0 HD11 LEU A 82 -8.036 3.603 -1.791 1.00 1.42 H new ATOM 0 HD12 LEU A 82 -8.472 2.940 -3.384 1.00 1.42 H new ATOM 0 HD13 LEU A 82 -9.227 4.446 -2.810 1.00 1.42 H new ATOM 0 HD21 LEU A 82 -9.610 3.489 0.083 1.00 1.10 H new ATOM 0 HD22 LEU A 82 -10.864 4.331 -0.858 1.00 1.10 H new ATOM 0 HD23 LEU A 82 -11.212 2.744 -0.131 1.00 1.10 H new ATOM 1232 N ALA A 83 -13.701 1.039 -4.196 1.00 0.57 N ATOM 1233 CA ALA A 83 -14.889 1.112 -5.044 1.00 0.67 C ATOM 1234 C ALA A 83 -16.164 0.782 -4.249 1.00 0.72 C ATOM 1235 O ALA A 83 -17.268 1.125 -4.650 1.00 0.85 O ATOM 1236 CB ALA A 83 -14.742 0.175 -6.231 1.00 0.76 C ATOM 0 H ALA A 83 -13.039 0.313 -4.470 1.00 0.57 H new ATOM 0 HA ALA A 83 -14.983 2.134 -5.410 1.00 0.67 H new ATOM 0 HB1 ALA A 83 -15.633 0.237 -6.856 1.00 0.76 H new ATOM 0 HB2 ALA A 83 -13.868 0.462 -6.815 1.00 0.76 H new ATOM 0 HB3 ALA A 83 -14.620 -0.848 -5.874 1.00 0.76 H new ATOM 1242 N GLU A 84 -15.990 0.131 -3.121 1.00 0.77 N ATOM 1243 CA GLU A 84 -17.088 -0.248 -2.263 1.00 0.95 C ATOM 1244 C GLU A 84 -16.810 0.203 -0.830 1.00 1.08 C ATOM 1245 O GLU A 84 -17.288 -0.411 0.141 1.00 1.35 O ATOM 1246 CB GLU A 84 -17.282 -1.763 -2.320 1.00 1.11 C ATOM 1247 CG GLU A 84 -16.027 -2.554 -2.011 1.00 1.33 C ATOM 1248 CD GLU A 84 -16.268 -4.026 -1.988 1.00 1.89 C ATOM 1249 OE1 GLU A 84 -16.417 -4.633 -3.070 1.00 2.44 O ATOM 1250 OE2 GLU A 84 -16.288 -4.614 -0.885 1.00 2.24 O ATOM 0 H GLU A 84 -15.075 -0.152 -2.771 1.00 0.77 H new ATOM 0 HA GLU A 84 -18.001 0.238 -2.606 1.00 0.95 H new ATOM 0 HB2 GLU A 84 -18.062 -2.047 -1.613 1.00 1.11 H new ATOM 0 HB3 GLU A 84 -17.637 -2.037 -3.313 1.00 1.11 H new ATOM 0 HG2 GLU A 84 -15.265 -2.326 -2.757 1.00 1.33 H new ATOM 0 HG3 GLU A 84 -15.632 -2.239 -1.045 1.00 1.33 H new ATOM 1257 N ALA A 85 -16.062 1.277 -0.692 1.00 1.14 N ATOM 1258 CA ALA A 85 -15.719 1.795 0.612 1.00 1.38 C ATOM 1259 C ALA A 85 -16.884 2.574 1.183 1.00 1.73 C ATOM 1260 O ALA A 85 -17.202 3.667 0.724 1.00 2.12 O ATOM 1261 CB ALA A 85 -14.464 2.657 0.555 1.00 1.46 C ATOM 0 H ALA A 85 -15.679 1.810 -1.473 1.00 1.14 H new ATOM 0 HA ALA A 85 -15.505 0.952 1.269 1.00 1.38 H new ATOM 0 HB1 ALA A 85 -14.234 3.031 1.553 1.00 1.46 H new ATOM 0 HB2 ALA A 85 -13.629 2.060 0.190 1.00 1.46 H new ATOM 0 HB3 ALA A 85 -14.630 3.498 -0.118 1.00 1.46 H new ATOM 1267 N ALA A 86 -17.539 1.988 2.135 1.00 2.21 N ATOM 1268 CA ALA A 86 -18.673 2.588 2.772 1.00 2.74 C ATOM 1269 C ALA A 86 -18.605 2.281 4.242 1.00 3.28 C ATOM 1270 O ALA A 86 -18.028 3.076 5.000 1.00 3.60 O ATOM 1271 CB ALA A 86 -19.972 2.061 2.164 1.00 3.25 C ATOM 1272 OXT ALA A 86 -19.060 1.200 4.655 1.00 3.84 O ATOM 0 H ALA A 86 -17.299 1.066 2.498 1.00 2.21 H new ATOM 0 HA ALA A 86 -18.658 3.667 2.621 1.00 2.74 H new ATOM 0 HB1 ALA A 86 -20.822 2.528 2.661 1.00 3.25 H new ATOM 0 HB2 ALA A 86 -19.998 2.298 1.100 1.00 3.25 H new ATOM 0 HB3 ALA A 86 -20.024 0.980 2.296 1.00 3.25 H new TER 1278 ALA A 86