USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 651 hydrogens (22 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 41:sc= 0.0555 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00981 USER MOD Single : A 17 SER OG : rot -73:sc= 1.2 USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00164 USER MOD Single : A 24 THR OG1 : rot -2:sc= 0.38 USER MOD Single : A 27 SER OG : rot -32:sc= 1.3 USER MOD Single : A 40 TYR OH : rot -158:sc= -1.27 USER MOD Single : A 46 MET CE :methyl -121:sc= -0.283 (180deg=-4.81!) USER MOD Single : A 48 THR OG1 : rot 64:sc= 0.504 USER MOD Single : A 54 SER OG : rot 81:sc= 0.00314 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -1:sc= 0.531 USER MOD Single : A 70 THR OG1 : rot -150:sc= -2.25! USER MOD Single : A 79 ASN : amide:sc= -3.29 X(o=-3.3,f=-2.9!) USER MOD Single : A 87 SXM O33 : rot 140:sc= 0.0312 USER MOD Single : A 87 SXM O3B : rot 167:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.290 -6.009 4.797 1.00 5.03 N ATOM 2 CA MET A 1 -19.463 -5.445 4.136 1.00 4.76 C ATOM 3 C MET A 1 -19.115 -5.105 2.696 1.00 3.89 C ATOM 4 O MET A 1 -19.765 -5.572 1.776 1.00 4.03 O ATOM 5 CB MET A 1 -19.959 -4.220 4.913 1.00 5.45 C ATOM 6 CG MET A 1 -21.166 -3.515 4.326 1.00 5.99 C ATOM 7 SD MET A 1 -21.727 -2.172 5.393 1.00 6.77 S ATOM 8 CE MET A 1 -23.051 -1.484 4.407 1.00 7.41 C ATOM 0 H1 MET A 1 -18.526 -6.242 5.783 1.00 5.03 H new ATOM 0 H2 MET A 1 -17.992 -6.872 4.299 1.00 5.03 H new ATOM 0 H3 MET A 1 -17.516 -5.315 4.781 1.00 5.03 H new ATOM 0 HA MET A 1 -20.274 -6.173 4.122 1.00 4.76 H new ATOM 0 HB2 MET A 1 -20.201 -4.531 5.929 1.00 5.45 H new ATOM 0 HB3 MET A 1 -19.141 -3.503 4.985 1.00 5.45 H new ATOM 0 HG2 MET A 1 -20.915 -3.119 3.342 1.00 5.99 H new ATOM 0 HG3 MET A 1 -21.975 -4.232 4.185 1.00 5.99 H new ATOM 0 HE1 MET A 1 -23.498 -0.642 4.935 1.00 7.41 H new ATOM 0 HE2 MET A 1 -22.653 -1.143 3.451 1.00 7.41 H new ATOM 0 HE3 MET A 1 -23.810 -2.247 4.233 1.00 7.41 H new ATOM 20 N ALA A 2 -18.072 -4.337 2.506 1.00 3.31 N ATOM 21 CA ALA A 2 -17.582 -4.022 1.191 1.00 2.65 C ATOM 22 C ALA A 2 -16.323 -4.828 0.964 1.00 1.95 C ATOM 23 O ALA A 2 -15.651 -5.216 1.935 1.00 2.26 O ATOM 24 CB ALA A 2 -17.280 -2.543 1.088 1.00 3.04 C ATOM 0 H ALA A 2 -17.538 -3.912 3.263 1.00 3.31 H new ATOM 0 HA ALA A 2 -18.331 -4.266 0.437 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -16.910 -2.316 0.088 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -18.189 -1.972 1.277 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.523 -2.274 1.825 1.00 3.04 H new ATOM 30 N THR A 3 -15.990 -5.096 -0.265 1.00 1.57 N ATOM 31 CA THR A 3 -14.813 -5.865 -0.541 1.00 1.53 C ATOM 32 C THR A 3 -13.569 -4.979 -0.461 1.00 1.16 C ATOM 33 O THR A 3 -13.321 -4.116 -1.312 1.00 1.58 O ATOM 34 CB THR A 3 -14.924 -6.585 -1.911 1.00 2.24 C ATOM 35 OG1 THR A 3 -15.309 -5.667 -2.968 1.00 2.68 O ATOM 36 CG2 THR A 3 -15.928 -7.723 -1.834 1.00 3.11 C ATOM 0 H THR A 3 -16.513 -4.795 -1.087 1.00 1.57 H new ATOM 0 HA THR A 3 -14.718 -6.641 0.218 1.00 1.53 H new ATOM 0 HB THR A 3 -13.938 -6.986 -2.148 1.00 2.24 H new ATOM 0 HG1 THR A 3 -14.831 -4.819 -2.855 1.00 2.68 H new ATOM 0 HG21 THR A 3 -15.993 -8.217 -2.803 1.00 3.11 H new ATOM 0 HG22 THR A 3 -15.606 -8.442 -1.081 1.00 3.11 H new ATOM 0 HG23 THR A 3 -16.906 -7.327 -1.562 1.00 3.11 H new ATOM 44 N LEU A 4 -12.830 -5.158 0.598 1.00 1.02 N ATOM 45 CA LEU A 4 -11.640 -4.395 0.837 1.00 0.75 C ATOM 46 C LEU A 4 -10.460 -5.157 0.294 1.00 0.71 C ATOM 47 O LEU A 4 -10.589 -6.345 -0.012 1.00 0.97 O ATOM 48 CB LEU A 4 -11.477 -4.159 2.338 1.00 0.70 C ATOM 49 CG LEU A 4 -12.679 -3.513 3.034 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.442 -3.364 4.520 1.00 1.20 C ATOM 51 CD2 LEU A 4 -13.022 -2.175 2.411 1.00 1.38 C ATOM 0 H LEU A 4 -13.039 -5.843 1.324 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.706 -3.428 0.339 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.270 -5.115 2.819 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.603 -3.527 2.497 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.530 -4.179 2.894 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.314 -2.902 4.983 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.274 -4.346 4.962 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.567 -2.736 4.688 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.879 -1.742 2.927 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -12.168 -1.503 2.499 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.266 -2.316 1.358 1.00 1.38 H new ATOM 63 N LEU A 5 -9.321 -4.496 0.188 1.00 0.58 N ATOM 64 CA LEU A 5 -8.117 -5.124 -0.323 1.00 0.50 C ATOM 65 C LEU A 5 -7.707 -6.316 0.504 1.00 0.43 C ATOM 66 O LEU A 5 -7.590 -6.236 1.743 1.00 0.50 O ATOM 67 CB LEU A 5 -6.962 -4.130 -0.418 1.00 0.47 C ATOM 68 CG LEU A 5 -7.117 -3.032 -1.433 1.00 0.53 C ATOM 69 CD1 LEU A 5 -5.960 -2.086 -1.324 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.181 -3.618 -2.822 1.00 0.97 C ATOM 0 H LEU A 5 -9.205 -3.517 0.451 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.355 -5.475 -1.327 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.820 -3.674 0.562 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.051 -4.683 -0.647 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.043 -2.490 -1.241 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.071 -1.289 -2.059 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -5.935 -1.655 -0.323 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.031 -2.625 -1.510 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.293 -2.815 -3.551 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.263 -4.169 -3.027 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -8.033 -4.294 -2.893 1.00 0.97 H new ATOM 82 N THR A 6 -7.553 -7.413 -0.166 1.00 0.40 N ATOM 83 CA THR A 6 -7.114 -8.628 0.428 1.00 0.44 C ATOM 84 C THR A 6 -5.617 -8.527 0.684 1.00 0.46 C ATOM 85 O THR A 6 -4.914 -7.797 -0.032 1.00 0.49 O ATOM 86 CB THR A 6 -7.471 -9.846 -0.469 1.00 0.54 C ATOM 87 OG1 THR A 6 -7.031 -9.620 -1.826 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.971 -10.085 -0.470 1.00 0.56 C ATOM 0 H THR A 6 -7.735 -7.487 -1.167 1.00 0.40 H new ATOM 0 HA THR A 6 -7.625 -8.786 1.378 1.00 0.44 H new ATOM 0 HB THR A 6 -6.964 -10.721 -0.063 1.00 0.54 H new ATOM 0 HG1 THR A 6 -7.261 -10.396 -2.378 1.00 0.63 H new ATOM 0 HG21 THR A 6 -9.203 -10.941 -1.103 1.00 0.56 H new ATOM 0 HG22 THR A 6 -9.308 -10.284 0.547 1.00 0.56 H new ATOM 0 HG23 THR A 6 -9.480 -9.201 -0.855 1.00 0.56 H new ATOM 96 N THR A 7 -5.130 -9.231 1.670 1.00 0.49 N ATOM 97 CA THR A 7 -3.757 -9.099 2.080 1.00 0.51 C ATOM 98 C THR A 7 -2.795 -9.604 0.977 1.00 0.46 C ATOM 99 O THR A 7 -1.719 -9.054 0.788 1.00 0.47 O ATOM 100 CB THR A 7 -3.526 -9.845 3.405 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.702 -9.685 4.236 1.00 1.09 O ATOM 102 CG2 THR A 7 -2.340 -9.246 4.150 1.00 0.92 C ATOM 0 H THR A 7 -5.669 -9.908 2.209 1.00 0.49 H new ATOM 0 HA THR A 7 -3.543 -8.042 2.239 1.00 0.51 H new ATOM 0 HB THR A 7 -3.331 -10.896 3.191 1.00 0.64 H new ATOM 0 HG1 THR A 7 -4.570 -10.157 5.084 1.00 1.09 H new ATOM 0 HG21 THR A 7 -2.189 -9.784 5.086 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.444 -9.329 3.535 1.00 0.92 H new ATOM 0 HG23 THR A 7 -2.537 -8.195 4.363 1.00 0.92 H new ATOM 110 N ASP A 8 -3.233 -10.607 0.213 1.00 0.51 N ATOM 111 CA ASP A 8 -2.421 -11.153 -0.897 1.00 0.54 C ATOM 112 C ASP A 8 -2.364 -10.179 -2.061 1.00 0.50 C ATOM 113 O ASP A 8 -1.323 -10.022 -2.703 1.00 0.52 O ATOM 114 CB ASP A 8 -2.947 -12.513 -1.400 1.00 0.69 C ATOM 115 CG ASP A 8 -2.734 -13.650 -0.429 1.00 1.24 C ATOM 116 OD1 ASP A 8 -3.591 -13.847 0.469 1.00 2.13 O ATOM 117 OD2 ASP A 8 -1.735 -14.384 -0.556 1.00 1.37 O ATOM 0 H ASP A 8 -4.138 -11.061 0.335 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.419 -11.304 -0.495 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -4.013 -12.424 -1.611 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -2.455 -12.756 -2.342 1.00 0.69 H new ATOM 122 N ASP A 9 -3.475 -9.504 -2.311 1.00 0.50 N ATOM 123 CA ASP A 9 -3.561 -8.528 -3.407 1.00 0.55 C ATOM 124 C ASP A 9 -2.720 -7.323 -3.051 1.00 0.47 C ATOM 125 O ASP A 9 -1.949 -6.807 -3.873 1.00 0.49 O ATOM 126 CB ASP A 9 -5.012 -8.112 -3.615 1.00 0.69 C ATOM 127 CG ASP A 9 -5.237 -7.211 -4.806 1.00 1.11 C ATOM 128 OD1 ASP A 9 -5.202 -7.694 -5.935 1.00 1.24 O ATOM 129 OD2 ASP A 9 -5.396 -5.969 -4.625 1.00 1.94 O ATOM 0 H ASP A 9 -4.336 -9.608 -1.774 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.192 -8.972 -4.331 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.621 -9.008 -3.732 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.364 -7.603 -2.718 1.00 0.69 H new ATOM 134 N LEU A 10 -2.845 -6.914 -1.787 1.00 0.43 N ATOM 135 CA LEU A 10 -2.062 -5.837 -1.220 1.00 0.41 C ATOM 136 C LEU A 10 -0.586 -6.192 -1.308 1.00 0.37 C ATOM 137 O LEU A 10 0.234 -5.361 -1.681 1.00 0.42 O ATOM 138 CB LEU A 10 -2.459 -5.623 0.248 1.00 0.44 C ATOM 139 CG LEU A 10 -1.713 -4.519 1.010 1.00 0.57 C ATOM 140 CD1 LEU A 10 -2.012 -3.149 0.427 1.00 0.83 C ATOM 141 CD2 LEU A 10 -2.059 -4.564 2.487 1.00 0.79 C ATOM 0 H LEU A 10 -3.503 -7.332 -1.129 1.00 0.43 H new ATOM 0 HA LEU A 10 -2.250 -4.918 -1.775 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.525 -5.400 0.283 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -2.312 -6.563 0.781 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.643 -4.699 0.901 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -1.469 -2.388 0.988 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.700 -3.122 -0.617 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -3.082 -2.952 0.491 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -1.521 -3.774 3.011 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -3.132 -4.418 2.614 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.773 -5.532 2.898 1.00 0.79 H new ATOM 153 N ARG A 11 -0.274 -7.450 -0.970 1.00 0.36 N ATOM 154 CA ARG A 11 1.082 -7.979 -1.019 1.00 0.37 C ATOM 155 C ARG A 11 1.663 -7.786 -2.396 1.00 0.37 C ATOM 156 O ARG A 11 2.675 -7.145 -2.539 1.00 0.37 O ATOM 157 CB ARG A 11 1.112 -9.481 -0.670 1.00 0.40 C ATOM 158 CG ARG A 11 2.518 -10.072 -0.583 1.00 0.50 C ATOM 159 CD ARG A 11 2.495 -11.589 -0.430 1.00 0.59 C ATOM 160 NE ARG A 11 1.734 -12.043 0.740 1.00 0.96 N ATOM 161 CZ ARG A 11 1.908 -13.222 1.366 1.00 1.40 C ATOM 162 NH1 ARG A 11 2.842 -14.079 0.969 1.00 1.74 N ATOM 163 NH2 ARG A 11 1.130 -13.535 2.378 1.00 2.00 N ATOM 0 H ARG A 11 -0.966 -8.129 -0.653 1.00 0.36 H new ATOM 0 HA ARG A 11 1.674 -7.436 -0.283 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.606 -9.632 0.284 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.545 -10.029 -1.422 1.00 0.40 H new ATOM 0 HG2 ARG A 11 3.078 -9.807 -1.480 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.044 -9.631 0.263 1.00 0.50 H new ATOM 0 HD2 ARG A 11 2.065 -12.031 -1.329 1.00 0.59 H new ATOM 0 HD3 ARG A 11 3.519 -11.955 -0.353 1.00 0.59 H new ATOM 0 HE ARG A 11 1.018 -11.417 1.107 1.00 0.96 H new ATOM 0 HH11 ARG A 11 3.442 -13.848 0.177 1.00 1.74 H new ATOM 0 HH12 ARG A 11 2.959 -14.968 1.456 1.00 1.74 H new ATOM 0 HH21 ARG A 11 0.403 -12.887 2.682 1.00 2.00 H new ATOM 0 HH22 ARG A 11 1.253 -14.426 2.859 1.00 2.00 H new ATOM 177 N ARG A 12 0.983 -8.307 -3.409 1.00 0.39 N ATOM 178 CA ARG A 12 1.444 -8.239 -4.762 1.00 0.42 C ATOM 179 C ARG A 12 1.676 -6.804 -5.225 1.00 0.42 C ATOM 180 O ARG A 12 2.733 -6.507 -5.766 1.00 0.49 O ATOM 181 CB ARG A 12 0.480 -9.009 -5.656 1.00 0.52 C ATOM 182 CG ARG A 12 0.745 -8.945 -7.149 1.00 1.15 C ATOM 183 CD ARG A 12 2.214 -9.176 -7.526 1.00 1.30 C ATOM 184 NE ARG A 12 2.800 -10.346 -6.883 1.00 1.59 N ATOM 185 CZ ARG A 12 4.118 -10.582 -6.786 1.00 2.08 C ATOM 186 NH1 ARG A 12 5.006 -9.790 -7.399 1.00 2.14 N ATOM 187 NH2 ARG A 12 4.540 -11.604 -6.067 1.00 2.82 N ATOM 0 H ARG A 12 0.091 -8.789 -3.299 1.00 0.39 H new ATOM 0 HA ARG A 12 2.424 -8.712 -4.829 1.00 0.42 H new ATOM 0 HB2 ARG A 12 0.494 -10.055 -5.351 1.00 0.52 H new ATOM 0 HB3 ARG A 12 -0.528 -8.637 -5.472 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.129 -9.691 -7.651 1.00 1.15 H new ATOM 0 HG3 ARG A 12 0.432 -7.970 -7.523 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.290 -9.289 -8.607 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.794 -8.294 -7.256 1.00 1.30 H new ATOM 0 HE ARG A 12 2.164 -11.033 -6.479 1.00 1.59 H new ATOM 0 HH11 ARG A 12 4.685 -8.994 -7.950 1.00 2.14 H new ATOM 0 HH12 ARG A 12 6.004 -9.983 -7.316 1.00 2.14 H new ATOM 0 HH21 ARG A 12 3.867 -12.206 -5.592 1.00 2.82 H new ATOM 0 HH22 ARG A 12 5.539 -11.793 -5.986 1.00 2.82 H new ATOM 201 N ALA A 13 0.731 -5.923 -4.969 1.00 0.41 N ATOM 202 CA ALA A 13 0.880 -4.523 -5.354 1.00 0.47 C ATOM 203 C ALA A 13 2.080 -3.894 -4.648 1.00 0.43 C ATOM 204 O ALA A 13 2.867 -3.165 -5.261 1.00 0.48 O ATOM 205 CB ALA A 13 -0.385 -3.751 -5.042 1.00 0.55 C ATOM 0 H ALA A 13 -0.147 -6.144 -4.499 1.00 0.41 H new ATOM 0 HA ALA A 13 1.055 -4.480 -6.429 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.257 -2.709 -5.335 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.220 -4.183 -5.593 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.590 -3.805 -3.973 1.00 0.55 H new ATOM 211 N LEU A 14 2.238 -4.237 -3.381 1.00 0.39 N ATOM 212 CA LEU A 14 3.323 -3.743 -2.558 1.00 0.40 C ATOM 213 C LEU A 14 4.663 -4.268 -3.088 1.00 0.39 C ATOM 214 O LEU A 14 5.653 -3.547 -3.112 1.00 0.46 O ATOM 215 CB LEU A 14 3.111 -4.192 -1.108 1.00 0.44 C ATOM 216 CG LEU A 14 4.020 -3.566 -0.064 1.00 0.43 C ATOM 217 CD1 LEU A 14 3.766 -2.078 0.018 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.812 -4.215 1.285 1.00 0.70 C ATOM 0 H LEU A 14 1.609 -4.873 -2.892 1.00 0.39 H new ATOM 0 HA LEU A 14 3.338 -2.654 -2.594 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.078 -3.979 -0.833 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.236 -5.274 -1.064 1.00 0.44 H new ATOM 0 HG LEU A 14 5.056 -3.730 -0.361 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.422 -1.638 0.769 1.00 0.81 H new ATOM 0 HD12 LEU A 14 3.966 -1.621 -0.951 1.00 0.81 H new ATOM 0 HD13 LEU A 14 2.727 -1.901 0.295 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.473 -3.752 2.018 1.00 0.70 H new ATOM 0 HD22 LEU A 14 2.776 -4.083 1.596 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.037 -5.279 1.215 1.00 0.70 H new ATOM 230 N VAL A 15 4.673 -5.527 -3.518 1.00 0.38 N ATOM 231 CA VAL A 15 5.857 -6.158 -4.099 1.00 0.44 C ATOM 232 C VAL A 15 6.228 -5.471 -5.413 1.00 0.47 C ATOM 233 O VAL A 15 7.414 -5.199 -5.669 1.00 0.54 O ATOM 234 CB VAL A 15 5.636 -7.684 -4.366 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.857 -8.306 -5.026 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.329 -8.425 -3.083 1.00 0.55 C ATOM 0 H VAL A 15 3.859 -6.140 -3.474 1.00 0.38 H new ATOM 0 HA VAL A 15 6.666 -6.051 -3.376 1.00 0.44 H new ATOM 0 HB VAL A 15 4.783 -7.772 -5.039 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.676 -9.367 -5.200 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.049 -7.810 -5.977 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.723 -8.188 -4.374 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.180 -9.483 -3.300 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.161 -8.311 -2.389 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.424 -8.016 -2.634 1.00 0.55 H new ATOM 246 N GLU A 16 5.228 -5.207 -6.246 1.00 0.48 N ATOM 247 CA GLU A 16 5.449 -4.573 -7.542 1.00 0.58 C ATOM 248 C GLU A 16 6.074 -3.195 -7.376 1.00 0.59 C ATOM 249 O GLU A 16 7.164 -2.941 -7.885 1.00 0.74 O ATOM 250 CB GLU A 16 4.134 -4.425 -8.317 1.00 0.69 C ATOM 251 CG GLU A 16 3.409 -5.722 -8.613 1.00 1.08 C ATOM 252 CD GLU A 16 4.201 -6.671 -9.471 1.00 1.37 C ATOM 253 OE1 GLU A 16 4.223 -6.501 -10.698 1.00 1.75 O ATOM 254 OE2 GLU A 16 4.831 -7.582 -8.916 1.00 1.79 O ATOM 0 H GLU A 16 4.251 -5.423 -6.046 1.00 0.48 H new ATOM 0 HA GLU A 16 6.128 -5.217 -8.100 1.00 0.58 H new ATOM 0 HB2 GLU A 16 3.467 -3.776 -7.749 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.342 -3.920 -9.260 1.00 0.69 H new ATOM 0 HG2 GLU A 16 3.163 -6.214 -7.672 1.00 1.08 H new ATOM 0 HG3 GLU A 16 2.466 -5.496 -9.110 1.00 1.08 H new ATOM 261 N SER A 17 5.445 -2.370 -6.579 1.00 0.55 N ATOM 262 CA SER A 17 5.871 -1.002 -6.390 1.00 0.62 C ATOM 263 C SER A 17 7.043 -0.873 -5.389 1.00 0.66 C ATOM 264 O SER A 17 7.547 0.219 -5.157 1.00 0.81 O ATOM 265 CB SER A 17 4.679 -0.152 -5.987 1.00 0.66 C ATOM 266 OG SER A 17 3.621 -0.294 -6.938 1.00 1.19 O ATOM 0 H SER A 17 4.619 -2.627 -6.039 1.00 0.55 H new ATOM 0 HA SER A 17 6.262 -0.634 -7.339 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.330 -0.449 -4.998 1.00 0.66 H new ATOM 0 HB3 SER A 17 4.977 0.894 -5.919 1.00 0.66 H new ATOM 0 HG SER A 17 3.854 0.184 -7.761 1.00 1.19 H new ATOM 272 N ALA A 18 7.471 -2.010 -4.814 1.00 0.59 N ATOM 273 CA ALA A 18 8.618 -2.060 -3.879 1.00 0.69 C ATOM 274 C ALA A 18 9.903 -1.658 -4.573 1.00 0.94 C ATOM 275 O ALA A 18 10.909 -1.359 -3.932 1.00 1.31 O ATOM 276 CB ALA A 18 8.790 -3.462 -3.319 1.00 0.71 C ATOM 0 H ALA A 18 7.037 -2.918 -4.980 1.00 0.59 H new ATOM 0 HA ALA A 18 8.408 -1.360 -3.070 1.00 0.69 H new ATOM 0 HB1 ALA A 18 9.638 -3.479 -2.634 1.00 0.71 H new ATOM 0 HB2 ALA A 18 7.886 -3.754 -2.785 1.00 0.71 H new ATOM 0 HB3 ALA A 18 8.970 -4.161 -4.136 1.00 0.71 H new ATOM 282 N GLY A 19 9.882 -1.710 -5.869 1.00 0.84 N ATOM 283 CA GLY A 19 11.003 -1.331 -6.647 1.00 1.12 C ATOM 284 C GLY A 19 10.595 -1.171 -8.059 1.00 1.09 C ATOM 285 O GLY A 19 9.962 -0.178 -8.426 1.00 1.38 O ATOM 0 H GLY A 19 9.077 -2.020 -6.413 1.00 0.84 H new ATOM 0 HA2 GLY A 19 11.421 -0.397 -6.271 1.00 1.12 H new ATOM 0 HA3 GLY A 19 11.786 -2.085 -6.567 1.00 1.12 H new ATOM 289 N GLU A 20 10.898 -2.142 -8.850 1.00 1.07 N ATOM 290 CA GLU A 20 10.514 -2.117 -10.223 1.00 1.31 C ATOM 291 C GLU A 20 9.827 -3.418 -10.587 1.00 1.32 C ATOM 292 O GLU A 20 10.497 -4.419 -10.832 1.00 1.70 O ATOM 293 CB GLU A 20 11.728 -1.843 -11.101 1.00 1.70 C ATOM 294 CG GLU A 20 11.410 -1.645 -12.562 1.00 2.51 C ATOM 295 CD GLU A 20 12.610 -1.205 -13.332 1.00 3.05 C ATOM 296 OE1 GLU A 20 12.916 0.001 -13.357 1.00 3.58 O ATOM 297 OE2 GLU A 20 13.276 -2.062 -13.937 1.00 3.30 O ATOM 0 H GLU A 20 11.417 -2.973 -8.567 1.00 1.07 H new ATOM 0 HA GLU A 20 9.802 -1.309 -10.393 1.00 1.31 H new ATOM 0 HB2 GLU A 20 12.237 -0.954 -10.729 1.00 1.70 H new ATOM 0 HB3 GLU A 20 12.427 -2.674 -11.003 1.00 1.70 H new ATOM 0 HG2 GLU A 20 11.030 -2.576 -12.981 1.00 2.51 H new ATOM 0 HG3 GLU A 20 10.619 -0.902 -12.665 1.00 2.51 H new ATOM 304 N THR A 21 8.482 -3.393 -10.497 1.00 1.59 N ATOM 305 CA THR A 21 7.593 -4.513 -10.837 1.00 1.78 C ATOM 306 C THR A 21 8.092 -5.868 -10.348 1.00 1.49 C ATOM 307 O THR A 21 8.676 -6.655 -11.110 1.00 1.79 O ATOM 308 CB THR A 21 7.184 -4.506 -12.325 1.00 2.25 C ATOM 309 OG1 THR A 21 8.294 -4.127 -13.168 1.00 2.61 O ATOM 310 CG2 THR A 21 6.036 -3.547 -12.531 1.00 2.75 C ATOM 0 H THR A 21 7.974 -2.569 -10.177 1.00 1.59 H new ATOM 0 HA THR A 21 6.677 -4.345 -10.271 1.00 1.78 H new ATOM 0 HB THR A 21 6.875 -5.514 -12.601 1.00 2.25 H new ATOM 0 HG1 THR A 21 8.009 -4.132 -14.106 1.00 2.61 H new ATOM 0 HG21 THR A 21 5.749 -3.544 -13.583 1.00 2.75 H new ATOM 0 HG22 THR A 21 5.187 -3.860 -11.924 1.00 2.75 H new ATOM 0 HG23 THR A 21 6.343 -2.544 -12.235 1.00 2.75 H new ATOM 318 N ASP A 22 7.890 -6.070 -9.045 1.00 1.18 N ATOM 319 CA ASP A 22 8.360 -7.210 -8.251 1.00 0.96 C ATOM 320 C ASP A 22 9.746 -6.892 -7.763 1.00 0.88 C ATOM 321 O ASP A 22 10.754 -7.305 -8.335 1.00 1.33 O ATOM 322 CB ASP A 22 8.276 -8.588 -8.964 1.00 1.20 C ATOM 323 CG ASP A 22 8.580 -9.765 -8.054 1.00 1.45 C ATOM 324 OD1 ASP A 22 9.763 -10.098 -7.841 1.00 2.09 O ATOM 325 OD2 ASP A 22 7.623 -10.405 -7.560 1.00 1.65 O ATOM 0 H ASP A 22 7.363 -5.404 -8.481 1.00 1.18 H new ATOM 0 HA ASP A 22 7.679 -7.337 -7.410 1.00 0.96 H new ATOM 0 HB2 ASP A 22 7.277 -8.711 -9.381 1.00 1.20 H new ATOM 0 HB3 ASP A 22 8.974 -8.597 -9.801 1.00 1.20 H new ATOM 330 N GLY A 23 9.782 -6.029 -6.773 1.00 0.62 N ATOM 331 CA GLY A 23 11.027 -5.558 -6.239 1.00 0.64 C ATOM 332 C GLY A 23 11.452 -6.289 -4.992 1.00 0.74 C ATOM 333 O GLY A 23 12.642 -6.502 -4.772 1.00 1.25 O ATOM 0 H GLY A 23 8.953 -5.640 -6.323 1.00 0.62 H new ATOM 0 HA2 GLY A 23 11.803 -5.664 -6.997 1.00 0.64 H new ATOM 0 HA3 GLY A 23 10.941 -4.494 -6.017 1.00 0.64 H new ATOM 337 N THR A 24 10.499 -6.624 -4.152 1.00 0.68 N ATOM 338 CA THR A 24 10.747 -7.331 -2.894 1.00 0.78 C ATOM 339 C THR A 24 9.441 -7.982 -2.434 1.00 0.70 C ATOM 340 O THR A 24 8.478 -7.280 -2.152 1.00 0.94 O ATOM 341 CB THR A 24 11.224 -6.337 -1.783 1.00 1.01 C ATOM 342 OG1 THR A 24 12.434 -5.661 -2.199 1.00 1.78 O ATOM 343 CG2 THR A 24 11.493 -7.077 -0.476 1.00 0.96 C ATOM 0 H THR A 24 9.514 -6.415 -4.316 1.00 0.68 H new ATOM 0 HA THR A 24 11.523 -8.079 -3.057 1.00 0.78 H new ATOM 0 HB THR A 24 10.431 -5.606 -1.625 1.00 1.01 H new ATOM 0 HG1 THR A 24 12.709 -5.994 -3.079 1.00 1.78 H new ATOM 0 HG21 THR A 24 11.823 -6.367 0.283 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.579 -7.567 -0.141 1.00 0.96 H new ATOM 0 HG23 THR A 24 12.269 -7.826 -0.635 1.00 0.96 H new ATOM 351 N ASP A 25 9.383 -9.301 -2.466 1.00 0.63 N ATOM 352 CA ASP A 25 8.192 -10.027 -2.007 1.00 0.57 C ATOM 353 C ASP A 25 8.091 -9.983 -0.493 1.00 0.74 C ATOM 354 O ASP A 25 9.084 -10.149 0.210 1.00 1.73 O ATOM 355 CB ASP A 25 8.200 -11.482 -2.492 1.00 0.66 C ATOM 356 CG ASP A 25 6.981 -12.285 -2.047 1.00 1.34 C ATOM 357 OD1 ASP A 25 5.923 -12.225 -2.712 1.00 2.00 O ATOM 358 OD2 ASP A 25 7.043 -12.967 -1.004 1.00 1.86 O ATOM 0 H ASP A 25 10.139 -9.898 -2.802 1.00 0.63 H new ATOM 0 HA ASP A 25 7.320 -9.533 -2.436 1.00 0.57 H new ATOM 0 HB2 ASP A 25 8.253 -11.492 -3.581 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.101 -11.973 -2.125 1.00 0.66 H new ATOM 363 N LEU A 26 6.907 -9.748 -0.001 1.00 0.53 N ATOM 364 CA LEU A 26 6.662 -9.683 1.413 1.00 0.46 C ATOM 365 C LEU A 26 6.049 -10.982 1.855 1.00 0.60 C ATOM 366 O LEU A 26 4.839 -11.106 1.991 1.00 0.86 O ATOM 367 CB LEU A 26 5.771 -8.483 1.830 1.00 0.43 C ATOM 368 CG LEU A 26 6.359 -7.058 1.703 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.684 -6.929 2.436 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.476 -6.609 0.254 1.00 0.79 C ATOM 0 H LEU A 26 6.078 -9.595 -0.575 1.00 0.53 H new ATOM 0 HA LEU A 26 7.619 -9.522 1.910 1.00 0.46 H new ATOM 0 HB2 LEU A 26 4.860 -8.522 1.233 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.478 -8.631 2.869 1.00 0.43 H new ATOM 0 HG LEU A 26 5.651 -6.384 2.186 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.065 -5.914 2.323 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.537 -7.146 3.494 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.402 -7.634 2.017 1.00 0.71 H new ATOM 0 HD21 LEU A 26 6.894 -5.603 0.217 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.130 -7.293 -0.287 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.489 -6.609 -0.208 1.00 0.79 H new ATOM 382 N SER A 27 6.887 -11.961 1.933 1.00 0.69 N ATOM 383 CA SER A 27 6.516 -13.294 2.348 1.00 0.87 C ATOM 384 C SER A 27 6.032 -13.290 3.807 1.00 0.86 C ATOM 385 O SER A 27 6.784 -12.903 4.720 1.00 1.38 O ATOM 386 CB SER A 27 7.742 -14.179 2.222 1.00 1.31 C ATOM 387 OG SER A 27 8.429 -13.900 1.008 1.00 1.77 O ATOM 0 H SER A 27 7.877 -11.865 1.706 1.00 0.69 H new ATOM 0 HA SER A 27 5.704 -13.664 1.722 1.00 0.87 H new ATOM 0 HB2 SER A 27 8.407 -14.014 3.070 1.00 1.31 H new ATOM 0 HB3 SER A 27 7.446 -15.228 2.248 1.00 1.31 H new ATOM 0 HG SER A 27 7.783 -13.636 0.320 1.00 1.77 H new ATOM 393 N GLY A 28 4.803 -13.700 4.016 1.00 0.85 N ATOM 394 CA GLY A 28 4.249 -13.765 5.347 1.00 1.04 C ATOM 395 C GLY A 28 3.390 -12.571 5.654 1.00 0.98 C ATOM 396 O GLY A 28 2.915 -11.890 4.734 1.00 1.37 O ATOM 0 H GLY A 28 4.165 -13.995 3.277 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.657 -14.674 5.450 1.00 1.04 H new ATOM 0 HA3 GLY A 28 5.058 -13.827 6.075 1.00 1.04 H new ATOM 400 N ASP A 29 3.154 -12.314 6.924 1.00 0.88 N ATOM 401 CA ASP A 29 2.387 -11.150 7.302 1.00 0.85 C ATOM 402 C ASP A 29 3.325 -9.967 7.372 1.00 0.73 C ATOM 403 O ASP A 29 4.409 -10.043 7.973 1.00 0.93 O ATOM 404 CB ASP A 29 1.577 -11.350 8.606 1.00 1.08 C ATOM 405 CG ASP A 29 2.388 -11.382 9.873 1.00 1.69 C ATOM 406 OD1 ASP A 29 3.212 -12.292 10.045 1.00 2.39 O ATOM 407 OD2 ASP A 29 2.163 -10.519 10.740 1.00 2.15 O ATOM 0 H ASP A 29 3.478 -12.889 7.702 1.00 0.88 H new ATOM 0 HA ASP A 29 1.626 -10.966 6.543 1.00 0.85 H new ATOM 0 HB2 ASP A 29 0.844 -10.547 8.685 1.00 1.08 H new ATOM 0 HB3 ASP A 29 1.020 -12.284 8.528 1.00 1.08 H new ATOM 412 N PHE A 30 2.934 -8.888 6.762 1.00 0.56 N ATOM 413 CA PHE A 30 3.845 -7.779 6.550 1.00 0.50 C ATOM 414 C PHE A 30 3.347 -6.442 7.088 1.00 0.41 C ATOM 415 O PHE A 30 4.053 -5.445 7.000 1.00 0.40 O ATOM 416 CB PHE A 30 4.188 -7.673 5.054 1.00 0.50 C ATOM 417 CG PHE A 30 2.975 -7.614 4.145 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.397 -6.406 3.809 1.00 0.42 C ATOM 419 CD2 PHE A 30 2.417 -8.778 3.636 1.00 0.50 C ATOM 420 CE1 PHE A 30 1.289 -6.354 2.991 1.00 0.45 C ATOM 421 CE2 PHE A 30 1.311 -8.732 2.819 1.00 0.53 C ATOM 422 CZ PHE A 30 0.746 -7.517 2.496 1.00 0.50 C ATOM 0 H PHE A 30 1.992 -8.742 6.399 1.00 0.56 H new ATOM 0 HA PHE A 30 4.741 -8.001 7.130 1.00 0.50 H new ATOM 0 HB2 PHE A 30 4.793 -6.781 4.893 1.00 0.50 H new ATOM 0 HB3 PHE A 30 4.800 -8.529 4.771 1.00 0.50 H new ATOM 0 HD1 PHE A 30 2.819 -5.489 4.193 1.00 0.42 H new ATOM 0 HD2 PHE A 30 2.857 -9.733 3.884 1.00 0.50 H new ATOM 0 HE1 PHE A 30 0.847 -5.401 2.739 1.00 0.45 H new ATOM 0 HE2 PHE A 30 0.886 -9.646 2.431 1.00 0.53 H new ATOM 0 HZ PHE A 30 -0.122 -7.478 1.855 1.00 0.50 H new ATOM 432 N LEU A 31 2.160 -6.420 7.656 1.00 0.43 N ATOM 433 CA LEU A 31 1.565 -5.180 8.167 1.00 0.44 C ATOM 434 C LEU A 31 2.345 -4.517 9.316 1.00 0.52 C ATOM 435 O LEU A 31 2.127 -3.345 9.604 1.00 0.66 O ATOM 436 CB LEU A 31 0.083 -5.368 8.525 1.00 0.52 C ATOM 437 CG LEU A 31 -0.933 -5.139 7.388 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.681 -6.017 6.185 1.00 0.88 C ATOM 439 CD2 LEU A 31 -2.348 -5.319 7.886 1.00 1.47 C ATOM 0 H LEU A 31 1.576 -7.247 7.781 1.00 0.43 H new ATOM 0 HA LEU A 31 1.634 -4.475 7.338 1.00 0.44 H new ATOM 0 HB2 LEU A 31 -0.051 -6.381 8.903 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.160 -4.688 9.342 1.00 0.52 H new ATOM 0 HG LEU A 31 -0.798 -4.108 7.060 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.429 -5.809 5.420 1.00 0.88 H new ATOM 0 HD12 LEU A 31 0.313 -5.812 5.787 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -0.745 -7.065 6.479 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -3.046 -5.152 7.066 1.00 1.47 H new ATOM 0 HD22 LEU A 31 -2.473 -6.332 8.269 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -2.547 -4.603 8.683 1.00 1.47 H new ATOM 451 N ASP A 32 3.244 -5.251 9.941 1.00 0.60 N ATOM 452 CA ASP A 32 4.064 -4.713 11.035 1.00 0.84 C ATOM 453 C ASP A 32 5.305 -3.993 10.505 1.00 0.71 C ATOM 454 O ASP A 32 5.858 -3.095 11.168 1.00 0.85 O ATOM 455 CB ASP A 32 4.484 -5.845 11.977 1.00 1.20 C ATOM 456 CG ASP A 32 5.380 -5.411 13.116 1.00 1.57 C ATOM 457 OD1 ASP A 32 4.862 -4.886 14.129 1.00 2.05 O ATOM 458 OD2 ASP A 32 6.601 -5.641 13.050 1.00 2.21 O ATOM 0 H ASP A 32 3.434 -6.228 9.717 1.00 0.60 H new ATOM 0 HA ASP A 32 3.460 -3.987 11.580 1.00 0.84 H new ATOM 0 HB2 ASP A 32 3.588 -6.307 12.392 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.999 -6.611 11.397 1.00 1.20 H new ATOM 463 N LEU A 33 5.714 -4.350 9.307 1.00 0.55 N ATOM 464 CA LEU A 33 6.927 -3.807 8.710 1.00 0.52 C ATOM 465 C LEU A 33 6.747 -2.359 8.291 1.00 0.51 C ATOM 466 O LEU A 33 5.913 -2.048 7.453 1.00 0.77 O ATOM 467 CB LEU A 33 7.409 -4.648 7.498 1.00 0.60 C ATOM 468 CG LEU A 33 8.034 -6.038 7.771 1.00 0.84 C ATOM 469 CD1 LEU A 33 9.233 -5.929 8.688 1.00 1.48 C ATOM 470 CD2 LEU A 33 7.023 -7.036 8.317 1.00 1.44 C ATOM 0 H LEU A 33 5.222 -5.021 8.717 1.00 0.55 H new ATOM 0 HA LEU A 33 7.693 -3.854 9.484 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.557 -4.791 6.833 1.00 0.60 H new ATOM 0 HB3 LEU A 33 8.143 -4.055 6.953 1.00 0.60 H new ATOM 0 HG LEU A 33 8.371 -6.422 6.808 1.00 0.84 H new ATOM 0 HD11 LEU A 33 9.650 -6.921 8.861 1.00 1.48 H new ATOM 0 HD12 LEU A 33 9.988 -5.293 8.226 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.925 -5.494 9.639 1.00 1.48 H new ATOM 0 HD21 LEU A 33 7.514 -7.993 8.490 1.00 1.44 H new ATOM 0 HD22 LEU A 33 6.614 -6.663 9.256 1.00 1.44 H new ATOM 0 HD23 LEU A 33 6.216 -7.168 7.596 1.00 1.44 H new ATOM 482 N ARG A 34 7.518 -1.479 8.896 1.00 0.35 N ATOM 483 CA ARG A 34 7.501 -0.078 8.521 1.00 0.37 C ATOM 484 C ARG A 34 8.174 0.072 7.179 1.00 0.37 C ATOM 485 O ARG A 34 9.159 -0.617 6.895 1.00 0.49 O ATOM 486 CB ARG A 34 8.264 0.789 9.509 1.00 0.44 C ATOM 487 CG ARG A 34 7.715 0.878 10.912 1.00 0.53 C ATOM 488 CD ARG A 34 8.578 1.843 11.688 1.00 0.95 C ATOM 489 NE ARG A 34 8.176 2.037 13.070 1.00 1.56 N ATOM 490 CZ ARG A 34 8.755 2.916 13.894 1.00 2.31 C ATOM 491 NH1 ARG A 34 9.563 3.875 13.403 1.00 2.63 N ATOM 492 NH2 ARG A 34 8.437 2.898 15.177 1.00 3.28 N ATOM 0 H ARG A 34 8.165 -1.708 9.650 1.00 0.35 H new ATOM 0 HA ARG A 34 6.460 0.243 8.500 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.286 0.415 9.569 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.318 1.799 9.102 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.680 1.220 10.896 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.719 -0.103 11.386 1.00 0.53 H new ATOM 0 HD2 ARG A 34 9.607 1.485 11.670 1.00 0.95 H new ATOM 0 HD3 ARG A 34 8.567 2.808 11.181 1.00 0.95 H new ATOM 0 HE ARG A 34 7.409 1.471 13.432 1.00 1.56 H new ATOM 0 HH11 ARG A 34 9.735 3.932 12.399 1.00 2.63 H new ATOM 0 HH12 ARG A 34 10.003 4.544 14.035 1.00 2.63 H new ATOM 0 HH21 ARG A 34 7.759 2.220 15.525 1.00 3.28 H new ATOM 0 HH22 ARG A 34 8.870 3.562 15.819 1.00 3.28 H new ATOM 506 N PHE A 35 7.703 0.984 6.387 1.00 0.32 N ATOM 507 CA PHE A 35 8.270 1.210 5.081 1.00 0.35 C ATOM 508 C PHE A 35 9.665 1.800 5.154 1.00 0.46 C ATOM 509 O PHE A 35 10.518 1.488 4.325 1.00 0.53 O ATOM 510 CB PHE A 35 7.343 2.026 4.209 1.00 0.33 C ATOM 511 CG PHE A 35 6.106 1.273 3.861 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.164 0.093 3.169 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.873 1.759 4.238 1.00 0.37 C ATOM 514 CE1 PHE A 35 5.018 -0.596 2.860 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.729 1.082 3.933 1.00 0.44 C ATOM 516 CZ PHE A 35 3.837 -0.143 3.193 1.00 0.53 C ATOM 0 H PHE A 35 6.919 1.593 6.620 1.00 0.32 H new ATOM 0 HA PHE A 35 8.379 0.236 4.605 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.074 2.947 4.726 1.00 0.33 H new ATOM 0 HB3 PHE A 35 7.863 2.313 3.295 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.122 -0.300 2.863 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.812 2.689 4.783 1.00 0.37 H new ATOM 0 HE1 PHE A 35 5.093 -1.534 2.330 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.765 1.459 4.241 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.948 -0.688 2.913 1.00 0.53 H new ATOM 526 N GLU A 36 9.913 2.610 6.169 1.00 0.59 N ATOM 527 CA GLU A 36 11.241 3.176 6.410 1.00 0.80 C ATOM 528 C GLU A 36 12.230 2.052 6.754 1.00 0.82 C ATOM 529 O GLU A 36 13.428 2.151 6.515 1.00 0.94 O ATOM 530 CB GLU A 36 11.192 4.185 7.574 1.00 1.02 C ATOM 531 CG GLU A 36 10.879 3.561 8.937 1.00 1.13 C ATOM 532 CD GLU A 36 10.835 4.564 10.052 1.00 1.46 C ATOM 533 OE1 GLU A 36 11.837 5.272 10.276 1.00 1.95 O ATOM 534 OE2 GLU A 36 9.798 4.685 10.713 1.00 1.87 O ATOM 0 H GLU A 36 9.208 2.896 6.849 1.00 0.59 H new ATOM 0 HA GLU A 36 11.569 3.690 5.507 1.00 0.80 H new ATOM 0 HB2 GLU A 36 12.151 4.699 7.635 1.00 1.02 H new ATOM 0 HB3 GLU A 36 10.439 4.941 7.352 1.00 1.02 H new ATOM 0 HG2 GLU A 36 9.919 3.047 8.882 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.632 2.807 9.165 1.00 1.13 H new ATOM 541 N ASP A 37 11.693 0.975 7.281 1.00 0.76 N ATOM 542 CA ASP A 37 12.485 -0.146 7.729 1.00 0.84 C ATOM 543 C ASP A 37 12.800 -1.067 6.562 1.00 0.79 C ATOM 544 O ASP A 37 13.891 -1.616 6.466 1.00 0.97 O ATOM 545 CB ASP A 37 11.741 -0.895 8.838 1.00 0.93 C ATOM 546 CG ASP A 37 12.508 -2.071 9.377 1.00 1.26 C ATOM 547 OD1 ASP A 37 13.314 -1.893 10.309 1.00 1.31 O ATOM 548 OD2 ASP A 37 12.307 -3.185 8.901 1.00 1.98 O ATOM 0 H ASP A 37 10.689 0.852 7.411 1.00 0.76 H new ATOM 0 HA ASP A 37 13.430 0.218 8.133 1.00 0.84 H new ATOM 0 HB2 ASP A 37 11.527 -0.204 9.654 1.00 0.93 H new ATOM 0 HB3 ASP A 37 10.782 -1.241 8.453 1.00 0.93 H new ATOM 553 N ILE A 38 11.854 -1.196 5.653 1.00 0.62 N ATOM 554 CA ILE A 38 12.034 -2.044 4.485 1.00 0.62 C ATOM 555 C ILE A 38 12.450 -1.255 3.233 1.00 0.63 C ATOM 556 O ILE A 38 12.223 -1.682 2.102 1.00 0.69 O ATOM 557 CB ILE A 38 10.815 -2.972 4.218 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.506 -2.168 4.131 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.733 -4.036 5.306 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.264 -3.012 3.880 1.00 0.65 C ATOM 0 H ILE A 38 10.950 -0.725 5.698 1.00 0.62 H new ATOM 0 HA ILE A 38 12.871 -2.700 4.726 1.00 0.62 H new ATOM 0 HB ILE A 38 10.955 -3.462 3.254 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.372 -1.614 5.060 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.598 -1.433 3.332 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.878 -4.685 5.117 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.647 -4.630 5.304 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.615 -3.555 6.277 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.388 -2.365 3.833 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.372 -3.546 2.936 1.00 0.65 H new ATOM 0 HD13 ILE A 38 8.142 -3.730 4.691 1.00 0.65 H new ATOM 572 N GLY A 39 13.122 -0.138 3.466 1.00 0.66 N ATOM 573 CA GLY A 39 13.727 0.662 2.398 1.00 0.76 C ATOM 574 C GLY A 39 12.765 1.236 1.368 1.00 0.64 C ATOM 575 O GLY A 39 13.119 1.371 0.199 1.00 0.74 O ATOM 0 H GLY A 39 13.267 0.245 4.400 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.274 1.487 2.854 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.459 0.044 1.878 1.00 0.76 H new ATOM 579 N TYR A 40 11.578 1.583 1.779 1.00 0.50 N ATOM 580 CA TYR A 40 10.629 2.191 0.879 1.00 0.41 C ATOM 581 C TYR A 40 10.742 3.684 0.915 1.00 0.40 C ATOM 582 O TYR A 40 10.692 4.310 1.997 1.00 0.57 O ATOM 583 CB TYR A 40 9.193 1.823 1.228 1.00 0.43 C ATOM 584 CG TYR A 40 8.672 0.522 0.680 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.278 -0.687 0.962 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.515 0.511 -0.090 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.753 -1.873 0.497 1.00 0.99 C ATOM 588 CE2 TYR A 40 6.987 -0.664 -0.568 1.00 0.97 C ATOM 589 CZ TYR A 40 7.609 -1.859 -0.268 1.00 1.10 C ATOM 590 OH TYR A 40 7.071 -3.045 -0.704 1.00 1.52 O ATOM 0 H TYR A 40 11.240 1.456 2.733 1.00 0.50 H new ATOM 0 HA TYR A 40 10.866 1.813 -0.115 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.105 1.793 2.314 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.542 2.624 0.877 1.00 0.43 H new ATOM 0 HD1 TYR A 40 10.179 -0.703 1.557 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.021 1.444 -0.317 1.00 0.65 H new ATOM 0 HE1 TYR A 40 9.237 -2.809 0.732 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.093 -0.653 -1.173 1.00 0.97 H new ATOM 0 HH TYR A 40 6.506 -2.880 -1.488 1.00 1.52 H new ATOM 600 N ASP A 41 10.927 4.260 -0.225 1.00 0.45 N ATOM 601 CA ASP A 41 10.864 5.683 -0.349 1.00 0.57 C ATOM 602 C ASP A 41 9.458 6.080 -0.675 1.00 0.46 C ATOM 603 O ASP A 41 8.640 5.227 -1.067 1.00 0.44 O ATOM 604 CB ASP A 41 11.848 6.240 -1.374 1.00 0.78 C ATOM 605 CG ASP A 41 13.258 6.277 -0.863 1.00 1.35 C ATOM 606 OD1 ASP A 41 13.567 7.078 0.028 1.00 1.88 O ATOM 607 OD2 ASP A 41 14.093 5.486 -1.350 1.00 2.04 O ATOM 0 H ASP A 41 11.125 3.764 -1.094 1.00 0.45 H new ATOM 0 HA ASP A 41 11.162 6.117 0.605 1.00 0.57 H new ATOM 0 HB2 ASP A 41 11.809 5.631 -2.277 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.541 7.247 -1.656 1.00 0.78 H new ATOM 612 N SER A 42 9.170 7.338 -0.522 1.00 0.46 N ATOM 613 CA SER A 42 7.844 7.867 -0.697 1.00 0.47 C ATOM 614 C SER A 42 7.239 7.563 -2.046 1.00 0.45 C ATOM 615 O SER A 42 6.152 7.053 -2.091 1.00 0.49 O ATOM 616 CB SER A 42 7.855 9.337 -0.478 1.00 0.66 C ATOM 617 OG SER A 42 8.956 9.900 -1.243 1.00 1.03 O ATOM 0 H SER A 42 9.862 8.042 -0.267 1.00 0.46 H new ATOM 0 HA SER A 42 7.218 7.369 0.043 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.909 9.776 -0.794 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.973 9.563 0.582 1.00 0.66 H new ATOM 622 N LEU A 43 7.952 7.854 -3.132 1.00 0.51 N ATOM 623 CA LEU A 43 7.404 7.694 -4.481 1.00 0.63 C ATOM 624 C LEU A 43 7.019 6.236 -4.727 1.00 0.56 C ATOM 625 O LEU A 43 5.960 5.961 -5.276 1.00 0.61 O ATOM 626 CB LEU A 43 8.401 8.236 -5.545 1.00 0.82 C ATOM 627 CG LEU A 43 7.887 8.507 -6.995 1.00 1.11 C ATOM 628 CD1 LEU A 43 7.558 7.235 -7.762 1.00 1.63 C ATOM 629 CD2 LEU A 43 6.684 9.436 -6.968 1.00 1.86 C ATOM 0 H LEU A 43 8.910 8.202 -3.106 1.00 0.51 H new ATOM 0 HA LEU A 43 6.494 8.287 -4.572 1.00 0.63 H new ATOM 0 HB2 LEU A 43 8.815 9.169 -5.163 1.00 0.82 H new ATOM 0 HB3 LEU A 43 9.225 7.526 -5.615 1.00 0.82 H new ATOM 0 HG LEU A 43 8.707 8.988 -7.529 1.00 1.11 H new ATOM 0 HD11 LEU A 43 7.207 7.493 -8.761 1.00 1.63 H new ATOM 0 HD12 LEU A 43 8.452 6.616 -7.840 1.00 1.63 H new ATOM 0 HD13 LEU A 43 6.780 6.683 -7.235 1.00 1.63 H new ATOM 0 HD21 LEU A 43 6.339 9.614 -7.986 1.00 1.86 H new ATOM 0 HD22 LEU A 43 5.883 8.977 -6.388 1.00 1.86 H new ATOM 0 HD23 LEU A 43 6.966 10.384 -6.510 1.00 1.86 H new ATOM 641 N ALA A 44 7.847 5.315 -4.258 1.00 0.50 N ATOM 642 CA ALA A 44 7.565 3.893 -4.404 1.00 0.48 C ATOM 643 C ALA A 44 6.311 3.529 -3.608 1.00 0.41 C ATOM 644 O ALA A 44 5.442 2.785 -4.077 1.00 0.47 O ATOM 645 CB ALA A 44 8.754 3.071 -3.931 1.00 0.51 C ATOM 0 H ALA A 44 8.719 5.525 -3.773 1.00 0.50 H new ATOM 0 HA ALA A 44 7.390 3.670 -5.456 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.531 2.010 -4.045 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.631 3.324 -4.527 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.953 3.289 -2.882 1.00 0.51 H new ATOM 651 N LEU A 45 6.200 4.105 -2.432 1.00 0.34 N ATOM 652 CA LEU A 45 5.070 3.881 -1.562 1.00 0.31 C ATOM 653 C LEU A 45 3.793 4.541 -2.140 1.00 0.32 C ATOM 654 O LEU A 45 2.694 3.980 -2.056 1.00 0.34 O ATOM 655 CB LEU A 45 5.402 4.409 -0.165 1.00 0.29 C ATOM 656 CG LEU A 45 4.333 4.248 0.896 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.895 2.800 0.980 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.873 4.717 2.236 1.00 0.86 C ATOM 0 H LEU A 45 6.896 4.746 -2.051 1.00 0.34 H new ATOM 0 HA LEU A 45 4.867 2.812 -1.490 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.305 3.907 0.183 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.640 5.469 -0.250 1.00 0.29 H new ATOM 0 HG LEU A 45 3.467 4.854 0.630 1.00 0.33 H new ATOM 0 HD11 LEU A 45 3.126 2.696 1.746 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.493 2.485 0.017 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.750 2.175 1.237 1.00 0.86 H new ATOM 0 HD21 LEU A 45 4.103 4.601 2.999 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.745 4.121 2.506 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.159 5.766 2.166 1.00 0.86 H new ATOM 670 N MET A 46 3.962 5.715 -2.739 1.00 0.35 N ATOM 671 CA MET A 46 2.877 6.434 -3.411 1.00 0.39 C ATOM 672 C MET A 46 2.368 5.604 -4.555 1.00 0.41 C ATOM 673 O MET A 46 1.165 5.437 -4.720 1.00 0.46 O ATOM 674 CB MET A 46 3.365 7.781 -3.968 1.00 0.46 C ATOM 675 CG MET A 46 3.860 8.757 -2.929 1.00 0.50 C ATOM 676 SD MET A 46 4.543 10.258 -3.670 1.00 0.85 S ATOM 677 CE MET A 46 5.060 11.167 -2.216 1.00 1.73 C ATOM 0 H MET A 46 4.859 6.200 -2.774 1.00 0.35 H new ATOM 0 HA MET A 46 2.088 6.617 -2.682 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.168 7.593 -4.681 1.00 0.46 H new ATOM 0 HB3 MET A 46 2.549 8.245 -4.522 1.00 0.46 H new ATOM 0 HG2 MET A 46 3.039 9.024 -2.264 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.623 8.277 -2.317 1.00 0.50 H new ATOM 0 HE1 MET A 46 4.546 12.128 -2.185 1.00 1.73 H new ATOM 0 HE2 MET A 46 4.813 10.594 -1.322 1.00 1.73 H new ATOM 0 HE3 MET A 46 6.137 11.333 -2.254 1.00 1.73 H new ATOM 687 N GLU A 47 3.309 5.063 -5.318 1.00 0.40 N ATOM 688 CA GLU A 47 3.035 4.227 -6.472 1.00 0.44 C ATOM 689 C GLU A 47 2.241 2.995 -6.022 1.00 0.42 C ATOM 690 O GLU A 47 1.290 2.593 -6.679 1.00 0.50 O ATOM 691 CB GLU A 47 4.371 3.814 -7.107 1.00 0.49 C ATOM 692 CG GLU A 47 4.370 3.633 -8.630 1.00 0.71 C ATOM 693 CD GLU A 47 3.391 2.608 -9.148 1.00 0.88 C ATOM 694 OE1 GLU A 47 3.671 1.392 -9.037 1.00 1.63 O ATOM 695 OE2 GLU A 47 2.349 3.002 -9.717 1.00 1.43 O ATOM 0 H GLU A 47 4.305 5.198 -5.145 1.00 0.40 H new ATOM 0 HA GLU A 47 2.444 4.769 -7.210 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.118 4.565 -6.852 1.00 0.49 H new ATOM 0 HB3 GLU A 47 4.692 2.877 -6.651 1.00 0.49 H new ATOM 0 HG2 GLU A 47 4.148 4.593 -9.095 1.00 0.71 H new ATOM 0 HG3 GLU A 47 5.373 3.349 -8.948 1.00 0.71 H new ATOM 702 N THR A 48 2.626 2.442 -4.872 1.00 0.38 N ATOM 703 CA THR A 48 1.938 1.300 -4.282 1.00 0.38 C ATOM 704 C THR A 48 0.460 1.654 -4.055 1.00 0.37 C ATOM 705 O THR A 48 -0.445 0.980 -4.569 1.00 0.41 O ATOM 706 CB THR A 48 2.562 0.940 -2.913 1.00 0.39 C ATOM 707 OG1 THR A 48 3.982 0.725 -3.039 1.00 0.47 O ATOM 708 CG2 THR A 48 1.911 -0.321 -2.362 1.00 0.42 C ATOM 0 H THR A 48 3.422 2.774 -4.327 1.00 0.38 H new ATOM 0 HA THR A 48 2.032 0.454 -4.963 1.00 0.38 H new ATOM 0 HB THR A 48 2.390 1.772 -2.231 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.416 1.559 -3.315 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.355 -0.568 -1.398 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.841 -0.153 -2.236 1.00 0.42 H new ATOM 0 HG23 THR A 48 2.069 -1.146 -3.057 1.00 0.42 H new ATOM 716 N ALA A 49 0.241 2.717 -3.284 1.00 0.35 N ATOM 717 CA ALA A 49 -1.092 3.176 -2.953 1.00 0.38 C ATOM 718 C ALA A 49 -1.887 3.505 -4.213 1.00 0.40 C ATOM 719 O ALA A 49 -2.960 2.964 -4.421 1.00 0.42 O ATOM 720 CB ALA A 49 -1.020 4.388 -2.033 1.00 0.42 C ATOM 0 H ALA A 49 0.987 3.279 -2.875 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.610 2.371 -2.431 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -2.029 4.723 -1.792 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.499 4.117 -1.115 1.00 0.42 H new ATOM 0 HB3 ALA A 49 -0.481 5.193 -2.533 1.00 0.42 H new ATOM 726 N ALA A 50 -1.315 4.335 -5.079 1.00 0.43 N ATOM 727 CA ALA A 50 -1.983 4.784 -6.300 1.00 0.48 C ATOM 728 C ALA A 50 -2.365 3.620 -7.206 1.00 0.47 C ATOM 729 O ALA A 50 -3.421 3.647 -7.837 1.00 0.51 O ATOM 730 CB ALA A 50 -1.130 5.793 -7.047 1.00 0.58 C ATOM 0 H ALA A 50 -0.377 4.716 -4.956 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.908 5.273 -5.997 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.650 6.111 -7.951 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.948 6.658 -6.410 1.00 0.58 H new ATOM 0 HB3 ALA A 50 -0.178 5.336 -7.318 1.00 0.58 H new ATOM 736 N ARG A 51 -1.526 2.586 -7.238 1.00 0.46 N ATOM 737 CA ARG A 51 -1.791 1.385 -8.040 1.00 0.51 C ATOM 738 C ARG A 51 -3.063 0.691 -7.578 1.00 0.49 C ATOM 739 O ARG A 51 -3.767 0.071 -8.360 1.00 0.62 O ATOM 740 CB ARG A 51 -0.596 0.419 -7.983 1.00 0.57 C ATOM 741 CG ARG A 51 -0.783 -0.869 -8.770 1.00 0.79 C ATOM 742 CD ARG A 51 0.484 -1.705 -8.794 1.00 0.80 C ATOM 743 NE ARG A 51 1.599 -0.956 -9.370 1.00 1.38 N ATOM 744 CZ ARG A 51 2.264 -1.269 -10.489 1.00 1.81 C ATOM 745 NH1 ARG A 51 1.967 -2.371 -11.180 1.00 1.82 N ATOM 746 NH2 ARG A 51 3.230 -0.476 -10.898 1.00 2.77 N ATOM 0 H ARG A 51 -0.651 2.553 -6.715 1.00 0.46 H new ATOM 0 HA ARG A 51 -1.933 1.696 -9.075 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.288 0.934 -8.359 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.399 0.167 -6.941 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -1.593 -1.450 -8.329 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.081 -0.631 -9.791 1.00 0.79 H new ATOM 0 HD2 ARG A 51 0.737 -2.017 -7.781 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.314 -2.612 -9.374 1.00 0.80 H new ATOM 0 HE ARG A 51 1.898 -0.117 -8.873 1.00 1.38 H new ATOM 0 HH11 ARG A 51 1.223 -2.990 -10.858 1.00 1.82 H new ATOM 0 HH12 ARG A 51 2.484 -2.594 -12.031 1.00 1.82 H new ATOM 0 HH21 ARG A 51 3.462 0.362 -10.365 1.00 2.77 H new ATOM 0 HH22 ARG A 51 3.747 -0.699 -11.748 1.00 2.77 H new ATOM 760 N LEU A 52 -3.346 0.806 -6.316 1.00 0.41 N ATOM 761 CA LEU A 52 -4.534 0.233 -5.742 1.00 0.40 C ATOM 762 C LEU A 52 -5.706 1.176 -5.959 1.00 0.37 C ATOM 763 O LEU A 52 -6.745 0.789 -6.497 1.00 0.41 O ATOM 764 CB LEU A 52 -4.286 -0.024 -4.258 1.00 0.39 C ATOM 765 CG LEU A 52 -3.180 -1.043 -3.966 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.807 -1.035 -2.500 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.634 -2.434 -4.390 1.00 0.56 C ATOM 0 H LEU A 52 -2.757 1.303 -5.647 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.776 -0.715 -6.222 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -4.029 0.920 -3.777 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.213 -0.372 -3.803 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.295 -0.765 -4.538 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -2.020 -1.768 -2.321 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.450 -0.044 -2.221 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.682 -1.288 -1.901 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.843 -3.154 -4.180 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.532 -2.708 -3.836 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.852 -2.436 -5.458 1.00 0.56 H new ATOM 779 N GLU A 53 -5.488 2.414 -5.615 1.00 0.37 N ATOM 780 CA GLU A 53 -6.474 3.472 -5.710 1.00 0.38 C ATOM 781 C GLU A 53 -7.025 3.664 -7.129 1.00 0.40 C ATOM 782 O GLU A 53 -8.234 3.557 -7.338 1.00 0.44 O ATOM 783 CB GLU A 53 -5.866 4.767 -5.194 1.00 0.46 C ATOM 784 CG GLU A 53 -5.398 4.690 -3.768 1.00 0.64 C ATOM 785 CD GLU A 53 -6.535 4.419 -2.843 1.00 1.43 C ATOM 786 OE1 GLU A 53 -6.827 3.266 -2.595 1.00 2.19 O ATOM 787 OE2 GLU A 53 -7.175 5.391 -2.397 1.00 1.52 O ATOM 0 H GLU A 53 -4.591 2.733 -5.248 1.00 0.37 H new ATOM 0 HA GLU A 53 -7.326 3.181 -5.096 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -5.023 5.040 -5.829 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.604 5.565 -5.282 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -4.650 3.903 -3.670 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.914 5.626 -3.490 1.00 0.64 H new ATOM 794 N SER A 54 -6.164 3.895 -8.106 1.00 0.44 N ATOM 795 CA SER A 54 -6.616 4.176 -9.474 1.00 0.51 C ATOM 796 C SER A 54 -7.280 2.956 -10.109 1.00 0.51 C ATOM 797 O SER A 54 -8.139 3.072 -10.987 1.00 0.58 O ATOM 798 CB SER A 54 -5.453 4.683 -10.308 1.00 0.61 C ATOM 799 OG SER A 54 -4.888 5.830 -9.684 1.00 1.18 O ATOM 0 H SER A 54 -5.151 3.895 -7.987 1.00 0.44 H new ATOM 0 HA SER A 54 -7.376 4.956 -9.435 1.00 0.51 H new ATOM 0 HB2 SER A 54 -4.699 3.903 -10.412 1.00 0.61 H new ATOM 0 HB3 SER A 54 -5.794 4.933 -11.313 1.00 0.61 H new ATOM 0 HG SER A 54 -4.280 5.547 -8.969 1.00 1.18 H new ATOM 805 N ARG A 55 -6.914 1.813 -9.607 1.00 0.49 N ATOM 806 CA ARG A 55 -7.403 0.526 -10.051 1.00 0.53 C ATOM 807 C ARG A 55 -8.882 0.339 -9.648 1.00 0.54 C ATOM 808 O ARG A 55 -9.615 -0.392 -10.288 1.00 0.67 O ATOM 809 CB ARG A 55 -6.517 -0.496 -9.387 1.00 0.60 C ATOM 810 CG ARG A 55 -6.709 -1.947 -9.705 1.00 0.76 C ATOM 811 CD ARG A 55 -5.672 -2.699 -8.904 1.00 0.93 C ATOM 812 NE ARG A 55 -5.739 -4.139 -9.024 1.00 1.46 N ATOM 813 CZ ARG A 55 -5.646 -4.961 -7.977 1.00 2.05 C ATOM 814 NH1 ARG A 55 -5.593 -4.467 -6.737 1.00 2.15 N ATOM 815 NH2 ARG A 55 -5.608 -6.259 -8.157 1.00 2.93 N ATOM 0 H ARG A 55 -6.239 1.741 -8.845 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.369 0.429 -11.136 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.485 -0.241 -9.628 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.631 -0.378 -8.309 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -7.715 -2.273 -9.441 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -6.584 -2.131 -10.772 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -4.682 -2.368 -9.217 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -5.780 -2.431 -7.853 1.00 0.93 H new ATOM 0 HE ARG A 55 -5.863 -4.545 -9.952 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -5.624 -3.458 -6.588 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -5.522 -5.098 -5.939 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -5.650 -6.644 -9.100 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -5.537 -6.883 -7.354 1.00 2.93 H new ATOM 829 N TYR A 56 -9.299 1.012 -8.579 1.00 0.51 N ATOM 830 CA TYR A 56 -10.692 0.937 -8.123 1.00 0.59 C ATOM 831 C TYR A 56 -11.441 2.255 -8.356 1.00 0.64 C ATOM 832 O TYR A 56 -12.677 2.289 -8.397 1.00 0.81 O ATOM 833 CB TYR A 56 -10.772 0.535 -6.640 1.00 0.66 C ATOM 834 CG TYR A 56 -10.303 -0.879 -6.359 1.00 0.71 C ATOM 835 CD1 TYR A 56 -11.163 -1.959 -6.476 1.00 0.89 C ATOM 836 CD2 TYR A 56 -8.997 -1.125 -5.962 1.00 0.71 C ATOM 837 CE1 TYR A 56 -10.736 -3.240 -6.209 1.00 0.99 C ATOM 838 CE2 TYR A 56 -8.561 -2.406 -5.696 1.00 0.82 C ATOM 839 CZ TYR A 56 -9.455 -3.476 -5.865 1.00 0.95 C ATOM 840 OH TYR A 56 -9.003 -4.748 -5.557 1.00 1.09 O ATOM 0 H TYR A 56 -8.700 1.613 -8.013 1.00 0.51 H new ATOM 0 HA TYR A 56 -11.178 0.165 -8.719 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -10.171 1.230 -6.053 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -11.803 0.639 -6.301 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -12.185 -1.793 -6.782 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -8.309 -0.299 -5.859 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -11.433 -4.062 -6.276 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -7.549 -2.583 -5.363 1.00 0.82 H new ATOM 0 HH TYR A 56 -8.049 -4.711 -5.335 1.00 1.09 H new ATOM 850 N GLY A 57 -10.699 3.328 -8.493 1.00 0.59 N ATOM 851 CA GLY A 57 -11.297 4.629 -8.711 1.00 0.67 C ATOM 852 C GLY A 57 -11.343 5.444 -7.440 1.00 0.66 C ATOM 853 O GLY A 57 -12.240 6.261 -7.239 1.00 0.88 O ATOM 0 H GLY A 57 -9.680 3.329 -8.458 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -10.728 5.168 -9.469 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.308 4.504 -9.100 1.00 0.67 H new ATOM 857 N VAL A 58 -10.389 5.207 -6.577 1.00 0.49 N ATOM 858 CA VAL A 58 -10.264 5.906 -5.308 1.00 0.47 C ATOM 859 C VAL A 58 -8.919 6.653 -5.282 1.00 0.44 C ATOM 860 O VAL A 58 -8.175 6.565 -6.280 1.00 0.46 O ATOM 861 CB VAL A 58 -10.479 4.973 -4.073 1.00 0.51 C ATOM 862 CG1 VAL A 58 -11.825 4.343 -4.140 1.00 0.68 C ATOM 863 CG2 VAL A 58 -9.494 3.874 -4.048 1.00 0.64 C ATOM 0 H VAL A 58 -9.660 4.511 -6.732 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.068 6.638 -5.227 1.00 0.47 H new ATOM 0 HB VAL A 58 -10.370 5.594 -3.184 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -11.967 3.694 -3.276 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -12.590 5.119 -4.141 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -11.906 3.753 -5.053 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -9.673 3.245 -3.176 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -9.593 3.276 -4.954 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -8.487 4.289 -3.996 1.00 0.64 H new ATOM 873 N SER A 59 -8.591 7.410 -4.237 1.00 0.46 N ATOM 874 CA SER A 59 -7.354 8.212 -4.265 1.00 0.54 C ATOM 875 C SER A 59 -6.742 8.538 -2.878 1.00 0.51 C ATOM 876 O SER A 59 -7.243 9.420 -2.162 1.00 0.66 O ATOM 877 CB SER A 59 -7.603 9.531 -5.007 1.00 0.73 C ATOM 878 OG SER A 59 -7.926 9.313 -6.373 1.00 1.33 O ATOM 0 H SER A 59 -9.140 7.490 -3.381 1.00 0.46 H new ATOM 0 HA SER A 59 -6.628 7.582 -4.779 1.00 0.54 H new ATOM 0 HB2 SER A 59 -8.416 10.073 -4.523 1.00 0.73 H new ATOM 0 HB3 SER A 59 -6.715 10.160 -4.939 1.00 0.73 H new ATOM 0 HG SER A 59 -7.912 8.352 -6.563 1.00 1.33 H new ATOM 884 N ILE A 60 -5.691 7.821 -2.499 1.00 0.47 N ATOM 885 CA ILE A 60 -4.874 8.200 -1.348 1.00 0.44 C ATOM 886 C ILE A 60 -3.961 9.319 -1.828 1.00 0.35 C ATOM 887 O ILE A 60 -3.219 9.124 -2.801 1.00 0.37 O ATOM 888 CB ILE A 60 -3.962 7.016 -0.814 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.792 5.809 -0.370 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.021 7.465 0.322 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.848 6.114 0.663 1.00 0.61 C ATOM 0 H ILE A 60 -5.382 6.972 -2.972 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.532 8.489 -0.528 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.343 6.712 -1.658 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.275 5.376 -1.246 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.119 5.051 0.031 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.419 6.618 0.652 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.366 8.257 -0.040 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.612 7.837 1.159 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.385 5.199 0.916 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.375 6.517 1.559 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.548 6.847 0.262 1.00 0.61 H new ATOM 903 N PRO A 61 -4.033 10.508 -1.223 1.00 0.38 N ATOM 904 CA PRO A 61 -3.172 11.632 -1.603 1.00 0.40 C ATOM 905 C PRO A 61 -1.706 11.276 -1.361 1.00 0.34 C ATOM 906 O PRO A 61 -1.366 10.755 -0.302 1.00 0.30 O ATOM 907 CB PRO A 61 -3.616 12.760 -0.654 1.00 0.52 C ATOM 908 CG PRO A 61 -4.967 12.355 -0.183 1.00 0.57 C ATOM 909 CD PRO A 61 -4.947 10.863 -0.126 1.00 0.50 C ATOM 0 HA PRO A 61 -3.257 11.904 -2.655 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -2.923 12.870 0.180 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -3.649 13.720 -1.169 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.184 12.781 0.797 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -5.741 12.710 -0.863 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -4.585 10.500 0.836 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -5.940 10.439 -0.274 1.00 0.50 H new ATOM 917 N ASP A 62 -0.852 11.541 -2.333 1.00 0.43 N ATOM 918 CA ASP A 62 0.582 11.194 -2.271 1.00 0.48 C ATOM 919 C ASP A 62 1.307 11.793 -1.062 1.00 0.43 C ATOM 920 O ASP A 62 2.245 11.181 -0.537 1.00 0.47 O ATOM 921 CB ASP A 62 1.327 11.498 -3.594 1.00 0.71 C ATOM 922 CG ASP A 62 1.435 12.971 -3.970 1.00 1.29 C ATOM 923 OD1 ASP A 62 0.500 13.743 -3.688 1.00 1.64 O ATOM 924 OD2 ASP A 62 2.418 13.353 -4.638 1.00 2.10 O ATOM 0 H ASP A 62 -1.122 12.006 -3.200 1.00 0.43 H new ATOM 0 HA ASP A 62 0.604 10.113 -2.130 1.00 0.48 H new ATOM 0 HB2 ASP A 62 2.333 11.085 -3.526 1.00 0.71 H new ATOM 0 HB3 ASP A 62 0.821 10.972 -4.403 1.00 0.71 H new ATOM 929 N ASP A 63 0.844 12.945 -0.582 1.00 0.46 N ATOM 930 CA ASP A 63 1.432 13.567 0.624 1.00 0.55 C ATOM 931 C ASP A 63 1.168 12.688 1.836 1.00 0.46 C ATOM 932 O ASP A 63 1.993 12.582 2.745 1.00 0.52 O ATOM 933 CB ASP A 63 0.880 14.987 0.893 1.00 0.78 C ATOM 934 CG ASP A 63 1.305 16.024 -0.126 1.00 1.38 C ATOM 935 OD1 ASP A 63 2.460 16.494 -0.068 1.00 1.57 O ATOM 936 OD2 ASP A 63 0.471 16.420 -0.990 1.00 2.18 O ATOM 0 H ASP A 63 0.073 13.469 -0.997 1.00 0.46 H new ATOM 0 HA ASP A 63 2.503 13.660 0.444 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -0.209 14.943 0.916 1.00 0.78 H new ATOM 0 HB3 ASP A 63 1.207 15.310 1.881 1.00 0.78 H new ATOM 941 N VAL A 64 0.029 12.029 1.813 1.00 0.42 N ATOM 942 CA VAL A 64 -0.386 11.130 2.874 1.00 0.43 C ATOM 943 C VAL A 64 0.218 9.749 2.623 1.00 0.38 C ATOM 944 O VAL A 64 0.617 9.054 3.551 1.00 0.47 O ATOM 945 CB VAL A 64 -1.930 11.013 2.917 1.00 0.51 C ATOM 946 CG1 VAL A 64 -2.383 10.079 4.031 1.00 0.60 C ATOM 947 CG2 VAL A 64 -2.567 12.386 3.080 1.00 0.58 C ATOM 0 H VAL A 64 -0.644 12.102 1.050 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.039 11.526 3.828 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.258 10.587 1.969 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -3.471 10.018 4.035 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -1.965 9.086 3.866 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.038 10.463 4.991 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -3.652 12.283 3.108 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -2.221 12.839 4.009 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -2.284 13.020 2.240 1.00 0.58 H new ATOM 957 N ALA A 65 0.282 9.370 1.349 1.00 0.31 N ATOM 958 CA ALA A 65 0.850 8.095 0.925 1.00 0.35 C ATOM 959 C ALA A 65 2.269 7.956 1.430 1.00 0.43 C ATOM 960 O ALA A 65 2.636 6.942 1.963 1.00 0.53 O ATOM 961 CB ALA A 65 0.839 7.972 -0.588 1.00 0.40 C ATOM 0 H ALA A 65 -0.061 9.943 0.578 1.00 0.31 H new ATOM 0 HA ALA A 65 0.236 7.300 1.347 1.00 0.35 H new ATOM 0 HB1 ALA A 65 1.268 7.013 -0.878 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.187 8.036 -0.951 1.00 0.40 H new ATOM 0 HB3 ALA A 65 1.428 8.779 -1.023 1.00 0.40 H new ATOM 967 N GLY A 66 3.045 9.015 1.312 1.00 0.48 N ATOM 968 CA GLY A 66 4.411 8.981 1.794 1.00 0.61 C ATOM 969 C GLY A 66 4.503 9.241 3.294 1.00 0.63 C ATOM 970 O GLY A 66 5.495 9.777 3.775 1.00 0.88 O ATOM 0 H GLY A 66 2.758 9.899 0.892 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.849 8.009 1.569 1.00 0.61 H new ATOM 0 HA3 GLY A 66 5.000 9.727 1.261 1.00 0.61 H new ATOM 974 N ARG A 67 3.457 8.912 4.017 1.00 0.56 N ATOM 975 CA ARG A 67 3.410 9.098 5.458 1.00 0.63 C ATOM 976 C ARG A 67 2.849 7.840 6.147 1.00 0.51 C ATOM 977 O ARG A 67 2.853 7.732 7.371 1.00 0.69 O ATOM 978 CB ARG A 67 2.555 10.342 5.780 1.00 0.84 C ATOM 979 CG ARG A 67 2.442 10.710 7.253 1.00 1.49 C ATOM 980 CD ARG A 67 1.619 11.969 7.429 1.00 2.24 C ATOM 981 NE ARG A 67 2.242 13.109 6.755 1.00 2.85 N ATOM 982 CZ ARG A 67 1.603 14.129 6.186 1.00 3.81 C ATOM 983 NH1 ARG A 67 0.265 14.196 6.192 1.00 4.32 N ATOM 984 NH2 ARG A 67 2.319 15.079 5.608 1.00 4.63 N ATOM 0 H ARG A 67 2.608 8.505 3.624 1.00 0.56 H new ATOM 0 HA ARG A 67 4.419 9.256 5.840 1.00 0.63 H new ATOM 0 HB2 ARG A 67 2.973 11.194 5.244 1.00 0.84 H new ATOM 0 HB3 ARG A 67 1.551 10.180 5.388 1.00 0.84 H new ATOM 0 HG2 ARG A 67 1.982 9.889 7.804 1.00 1.49 H new ATOM 0 HG3 ARG A 67 3.437 10.858 7.673 1.00 1.49 H new ATOM 0 HD2 ARG A 67 0.617 11.810 7.029 1.00 2.24 H new ATOM 0 HD3 ARG A 67 1.508 12.188 8.491 1.00 2.24 H new ATOM 0 HE ARG A 67 3.261 13.123 6.718 1.00 2.85 H new ATOM 0 HH11 ARG A 67 -0.281 13.458 6.637 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -0.208 14.985 5.751 1.00 4.32 H new ATOM 0 HH21 ARG A 67 3.337 15.020 5.605 1.00 4.63 H new ATOM 0 HH22 ARG A 67 1.853 15.871 5.165 1.00 4.63 H new ATOM 998 N VAL A 68 2.390 6.879 5.362 1.00 0.39 N ATOM 999 CA VAL A 68 1.825 5.662 5.929 1.00 0.37 C ATOM 1000 C VAL A 68 2.919 4.688 6.358 1.00 0.38 C ATOM 1001 O VAL A 68 3.537 4.040 5.543 1.00 0.58 O ATOM 1002 CB VAL A 68 0.749 4.998 5.007 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.469 5.879 4.961 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.243 4.751 3.585 1.00 0.42 C ATOM 0 H VAL A 68 2.396 6.915 4.343 1.00 0.39 H new ATOM 0 HA VAL A 68 1.286 5.955 6.830 1.00 0.37 H new ATOM 0 HB VAL A 68 0.517 4.023 5.436 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.224 5.423 4.320 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.871 5.997 5.967 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.196 6.856 4.562 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.449 4.289 2.999 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.526 5.699 3.128 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.108 4.088 3.610 1.00 0.42 H new ATOM 1014 N ASP A 69 3.189 4.709 7.662 1.00 0.43 N ATOM 1015 CA ASP A 69 4.236 3.911 8.345 1.00 0.52 C ATOM 1016 C ASP A 69 4.292 2.466 7.894 1.00 0.35 C ATOM 1017 O ASP A 69 5.332 1.978 7.459 1.00 0.33 O ATOM 1018 CB ASP A 69 3.996 3.906 9.869 1.00 0.81 C ATOM 1019 CG ASP A 69 4.078 5.259 10.518 1.00 1.27 C ATOM 1020 OD1 ASP A 69 3.101 6.028 10.425 1.00 2.03 O ATOM 1021 OD2 ASP A 69 5.121 5.578 11.153 1.00 1.49 O ATOM 0 H ASP A 69 2.670 5.303 8.308 1.00 0.43 H new ATOM 0 HA ASP A 69 5.179 4.390 8.082 1.00 0.52 H new ATOM 0 HB2 ASP A 69 3.012 3.481 10.068 1.00 0.81 H new ATOM 0 HB3 ASP A 69 4.728 3.248 10.337 1.00 0.81 H new ATOM 1026 N THR A 70 3.196 1.786 8.032 1.00 0.32 N ATOM 1027 CA THR A 70 3.135 0.380 7.755 1.00 0.27 C ATOM 1028 C THR A 70 2.148 0.116 6.619 1.00 0.25 C ATOM 1029 O THR A 70 1.356 1.012 6.255 1.00 0.28 O ATOM 1030 CB THR A 70 2.627 -0.359 9.008 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.327 0.157 9.334 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.572 -0.170 10.193 1.00 0.41 C ATOM 0 H THR A 70 2.312 2.191 8.342 1.00 0.32 H new ATOM 0 HA THR A 70 4.129 0.031 7.475 1.00 0.27 H new ATOM 0 HB THR A 70 2.579 -1.427 8.798 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.184 0.097 10.302 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.182 -0.705 11.059 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.557 -0.561 9.939 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.653 0.891 10.428 1.00 0.41 H new ATOM 1040 N PRO A 71 2.147 -1.115 6.038 1.00 0.26 N ATOM 1041 CA PRO A 71 1.165 -1.500 5.021 1.00 0.27 C ATOM 1042 C PRO A 71 -0.231 -1.488 5.616 1.00 0.25 C ATOM 1043 O PRO A 71 -1.221 -1.336 4.913 1.00 0.27 O ATOM 1044 CB PRO A 71 1.568 -2.930 4.642 1.00 0.33 C ATOM 1045 CG PRO A 71 2.988 -3.046 5.061 1.00 0.37 C ATOM 1046 CD PRO A 71 3.119 -2.196 6.283 1.00 0.31 C ATOM 0 HA PRO A 71 1.152 -0.825 4.165 1.00 0.27 H new ATOM 0 HB2 PRO A 71 0.944 -3.665 5.150 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.456 -3.102 3.572 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.250 -4.082 5.275 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.658 -2.704 4.272 1.00 0.37 H new ATOM 0 HD2 PRO A 71 2.884 -2.753 7.190 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.132 -1.810 6.400 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.280 -1.614 6.939 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.507 -1.565 7.688 1.00 0.28 C ATOM 1056 C ARG A 72 -2.107 -0.176 7.571 1.00 0.27 C ATOM 1057 O ARG A 72 -3.275 -0.037 7.282 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.241 -1.901 9.152 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.468 -1.849 10.048 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.101 -2.189 11.477 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.560 -3.551 11.591 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.415 -3.878 12.217 1.00 2.07 C ATOM 1063 NH1 ARG A 72 0.344 -2.935 12.766 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -0.028 -5.145 12.293 1.00 2.59 N ATOM 0 H ARG A 72 0.548 -1.754 7.518 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.207 -2.298 7.287 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.808 -2.900 9.209 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.495 -1.208 9.540 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -2.912 -0.854 10.008 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -3.220 -2.549 9.684 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.365 -1.473 11.844 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -2.982 -2.093 12.111 1.00 1.03 H new ATOM 0 HE ARG A 72 -2.094 -4.307 11.162 1.00 1.35 H new ATOM 0 HH11 ARG A 72 0.059 -1.957 12.714 1.00 2.71 H new ATOM 0 HH12 ARG A 72 1.211 -3.189 13.239 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -0.600 -5.879 11.875 1.00 2.59 H new ATOM 0 HH22 ARG A 72 0.841 -5.385 12.769 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.269 0.847 7.755 1.00 0.24 N ATOM 1079 CA GLU A 73 -1.698 2.243 7.648 1.00 0.28 C ATOM 1080 C GLU A 73 -2.277 2.518 6.257 1.00 0.25 C ATOM 1081 O GLU A 73 -3.349 3.124 6.127 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.524 3.193 7.909 1.00 0.34 C ATOM 1083 CG GLU A 73 0.084 3.097 9.299 1.00 0.46 C ATOM 1084 CD GLU A 73 -0.886 3.463 10.386 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -1.176 4.665 10.544 1.00 1.36 O ATOM 1086 OE2 GLU A 73 -1.377 2.560 11.103 1.00 1.97 O ATOM 0 H GLU A 73 -0.281 0.732 7.981 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.468 2.417 8.400 1.00 0.28 H new ATOM 0 HB2 GLU A 73 0.255 2.994 7.173 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -0.862 4.217 7.746 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.442 2.081 9.465 1.00 0.46 H new ATOM 0 HG3 GLU A 73 0.952 3.754 9.357 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.571 2.041 5.234 1.00 0.24 N ATOM 1094 CA LEU A 74 -1.992 2.195 3.840 1.00 0.25 C ATOM 1095 C LEU A 74 -3.323 1.475 3.626 1.00 0.25 C ATOM 1096 O LEU A 74 -4.287 2.069 3.146 1.00 0.26 O ATOM 1097 CB LEU A 74 -0.878 1.642 2.903 1.00 0.28 C ATOM 1098 CG LEU A 74 -0.994 1.900 1.378 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.354 1.673 0.722 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.001 0.967 0.731 1.00 0.88 C ATOM 0 H LEU A 74 -0.691 1.537 5.346 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.141 3.248 3.602 1.00 0.25 H new ATOM 0 HB2 LEU A 74 0.072 2.058 3.238 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -0.825 0.564 3.053 1.00 0.28 H new ATOM 0 HG LEU A 74 -1.326 2.929 1.241 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.272 1.854 -0.350 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.087 2.356 1.151 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.673 0.645 0.893 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.056 1.176 -0.337 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -1.690 -0.066 0.883 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -2.981 1.121 1.182 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.371 0.216 4.037 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.554 -0.613 3.883 1.00 0.29 C ATOM 1114 C LEU A 75 -5.744 -0.026 4.621 1.00 0.29 C ATOM 1115 O LEU A 75 -6.830 -0.008 4.093 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.277 -2.050 4.364 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.455 -3.042 4.331 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.003 -3.216 2.920 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.031 -4.383 4.903 1.00 0.45 C ATOM 0 H LEU A 75 -2.588 -0.259 4.487 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.801 -0.642 2.822 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.472 -2.461 3.755 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.907 -1.998 5.388 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.254 -2.629 4.947 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.833 -3.923 2.936 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.353 -2.254 2.544 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.216 -3.595 2.268 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.873 -5.074 4.873 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.209 -4.787 4.312 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.706 -4.252 5.935 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.508 0.514 5.802 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.569 1.055 6.664 1.00 0.32 C ATOM 1133 C ASP A 76 -7.223 2.253 6.009 1.00 0.29 C ATOM 1134 O ASP A 76 -8.443 2.441 6.086 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.006 1.447 8.028 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.070 1.868 9.015 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.626 0.981 9.720 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.329 3.080 9.156 1.00 0.54 O ATOM 0 H ASP A 76 -4.573 0.595 6.202 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.321 0.279 6.807 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.451 0.604 8.440 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.296 2.264 7.899 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.416 3.047 5.336 1.00 0.24 N ATOM 1144 CA LEU A 77 -6.909 4.186 4.587 1.00 0.24 C ATOM 1145 C LEU A 77 -7.837 3.715 3.479 1.00 0.24 C ATOM 1146 O LEU A 77 -8.964 4.208 3.333 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.754 4.968 3.972 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.817 5.706 4.920 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.730 6.403 4.121 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.587 6.718 5.760 1.00 0.44 C ATOM 0 H LEU A 77 -5.405 2.923 5.292 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.452 4.836 5.273 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.156 4.274 3.381 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.174 5.697 3.279 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.359 4.983 5.596 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.061 6.930 4.800 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.164 5.663 3.555 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.185 7.116 3.433 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.899 7.234 6.430 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.068 7.444 5.105 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.346 6.201 6.347 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.392 2.704 2.754 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.149 2.182 1.640 1.00 0.25 C ATOM 1164 C ILE A 78 -9.361 1.408 2.152 1.00 0.29 C ATOM 1165 O ILE A 78 -10.402 1.374 1.517 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.294 1.293 0.703 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.029 2.040 0.272 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.098 0.885 -0.524 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.228 1.315 -0.785 1.00 0.32 C ATOM 0 H ILE A 78 -6.505 2.229 2.921 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.483 3.033 1.047 1.00 0.25 H new ATOM 0 HB ILE A 78 -7.007 0.394 1.249 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.309 3.023 -0.107 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.398 2.203 1.146 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.482 0.261 -1.172 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.979 0.325 -0.212 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.409 1.777 -1.068 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.347 1.903 -1.041 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -4.917 0.343 -0.403 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -5.842 1.175 -1.675 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.230 0.810 3.328 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.341 0.136 3.986 1.00 0.41 C ATOM 1183 C ASN A 79 -11.458 1.115 4.242 1.00 0.41 C ATOM 1184 O ASN A 79 -12.617 0.781 4.086 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.937 -0.539 5.316 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.012 -1.746 5.185 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.216 -2.030 6.083 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.103 -2.474 4.096 1.00 0.71 N ATOM 0 H ASN A 79 -8.355 0.778 3.851 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.672 -0.653 3.310 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.449 0.204 5.947 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.843 -0.852 5.835 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -8.508 -3.294 3.980 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -9.769 -2.219 3.367 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.098 2.327 4.602 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.085 3.351 4.836 1.00 0.45 C ATOM 1197 C GLY A 80 -12.710 3.854 3.545 1.00 0.43 C ATOM 1198 O GLY A 80 -13.905 4.152 3.497 1.00 0.55 O ATOM 0 H GLY A 80 -10.132 2.624 4.738 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -12.866 2.958 5.486 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.622 4.186 5.362 1.00 0.45 H new ATOM 1202 N ALA A 81 -11.918 3.909 2.489 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.378 4.424 1.211 1.00 0.36 C ATOM 1204 C ALA A 81 -13.217 3.393 0.476 1.00 0.34 C ATOM 1205 O ALA A 81 -14.341 3.679 0.055 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.197 4.866 0.355 1.00 0.38 C ATOM 0 H ALA A 81 -10.946 3.601 2.492 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.008 5.292 1.405 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.562 5.249 -0.598 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.645 5.650 0.874 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.539 4.016 0.177 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.692 2.186 0.363 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.357 1.109 -0.357 1.00 0.31 C ATOM 1214 C LEU A 82 -14.623 0.633 0.336 1.00 0.40 C ATOM 1215 O LEU A 82 -15.496 0.073 -0.307 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.428 -0.091 -0.600 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.271 0.079 -1.596 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.584 -1.262 -1.808 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -11.774 0.632 -2.922 1.00 0.41 C ATOM 0 H LEU A 82 -11.793 1.923 0.767 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.634 1.539 -1.319 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.001 -0.382 0.360 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.042 -0.924 -0.942 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.555 0.791 -1.186 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -9.763 -1.142 -2.515 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.194 -1.626 -0.857 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.302 -1.980 -2.204 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -10.937 0.744 -3.611 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.506 -0.054 -3.348 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.241 1.603 -2.758 1.00 0.41 H new ATOM 1231 N ALA A 83 -14.712 0.833 1.641 1.00 0.44 N ATOM 1232 CA ALA A 83 -15.900 0.426 2.376 1.00 0.56 C ATOM 1233 C ALA A 83 -17.074 1.280 1.974 1.00 0.67 C ATOM 1234 O ALA A 83 -18.169 0.786 1.750 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.681 0.507 3.877 1.00 0.67 C ATOM 0 H ALA A 83 -13.985 1.269 2.208 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.110 -0.614 2.126 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.589 0.196 4.394 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -14.858 -0.150 4.161 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.439 1.533 4.155 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.823 2.551 1.805 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.864 3.490 1.478 1.00 1.04 C ATOM 1243 C GLU A 84 -17.972 3.675 -0.034 1.00 1.08 C ATOM 1244 O GLU A 84 -18.197 4.784 -0.537 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.600 4.806 2.190 1.00 1.29 C ATOM 1246 CG GLU A 84 -17.536 4.662 3.706 1.00 1.69 C ATOM 1247 CD GLU A 84 -18.783 4.029 4.294 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -19.837 4.692 4.355 1.00 2.44 O ATOM 1249 OE2 GLU A 84 -18.734 2.840 4.690 1.00 3.00 O ATOM 0 H GLU A 84 -15.894 2.964 1.890 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.823 3.101 1.820 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.660 5.225 1.831 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -18.385 5.516 1.931 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -16.669 4.058 3.972 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -17.389 5.645 4.153 1.00 1.69 H new ATOM 1256 N ALA A 85 -17.821 2.586 -0.735 1.00 1.08 N ATOM 1257 CA ALA A 85 -17.974 2.528 -2.161 1.00 1.26 C ATOM 1258 C ALA A 85 -18.548 1.171 -2.497 1.00 1.86 C ATOM 1259 O ALA A 85 -17.820 0.204 -2.643 1.00 2.41 O ATOM 1260 CB ALA A 85 -16.637 2.749 -2.872 1.00 1.50 C ATOM 0 H ALA A 85 -17.581 1.687 -0.316 1.00 1.08 H new ATOM 0 HA ALA A 85 -18.641 3.320 -2.501 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -16.786 2.699 -3.951 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -16.241 3.729 -2.605 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -15.931 1.977 -2.567 1.00 1.50 H new ATOM 1266 N ALA A 86 -19.842 1.088 -2.542 1.00 2.51 N ATOM 1267 CA ALA A 86 -20.501 -0.173 -2.761 1.00 3.40 C ATOM 1268 C ALA A 86 -21.039 -0.235 -4.163 1.00 3.97 C ATOM 1269 O ALA A 86 -20.356 -0.787 -5.041 1.00 4.31 O ATOM 1270 CB ALA A 86 -21.606 -0.387 -1.741 1.00 4.16 C ATOM 1271 OXT ALA A 86 -22.135 0.314 -4.420 1.00 4.46 O ATOM 0 H ALA A 86 -20.471 1.883 -2.430 1.00 2.51 H new ATOM 0 HA ALA A 86 -19.775 -0.976 -2.635 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -22.091 -1.346 -1.925 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -21.181 -0.382 -0.737 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -22.341 0.413 -1.827 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 10.120 10.549 -0.464 1.00 1.21 P HETATM 1279 O26 SXM A 87 11.106 11.077 -1.432 1.00 1.74 O HETATM 1280 O23 SXM A 87 10.602 9.574 0.564 1.00 1.80 O HETATM 1281 O27 SXM A 87 9.435 11.748 0.257 1.00 1.38 O HETATM 1282 C28 SXM A 87 8.747 12.708 -0.626 1.00 1.45 C HETATM 1283 C29 SXM A 87 8.067 13.824 0.138 1.00 1.80 C HETATM 1284 C30 SXM A 87 6.997 13.179 1.009 1.00 2.11 C HETATM 1285 C31 SXM A 87 9.095 14.569 0.998 1.00 2.36 C HETATM 1286 C32 SXM A 87 7.407 14.804 -0.923 1.00 2.39 C HETATM 1287 O33 SXM A 87 8.338 15.144 -1.974 1.00 2.90 O HETATM 1288 C34 SXM A 87 6.887 16.103 -0.323 1.00 3.07 C HETATM 1289 O35 SXM A 87 6.393 16.189 0.807 1.00 3.59 O HETATM 1290 N36 SXM A 87 7.034 17.113 -1.122 1.00 3.60 N HETATM 1291 C37 SXM A 87 6.658 18.479 -0.840 1.00 4.62 C HETATM 1292 C38 SXM A 87 7.614 19.422 -1.539 1.00 5.30 C HETATM 1293 C39 SXM A 87 7.457 20.879 -1.172 1.00 5.85 C HETATM 1294 O40 SXM A 87 6.460 21.315 -0.562 1.00 6.03 O HETATM 1295 N41 SXM A 87 8.477 21.626 -1.561 1.00 6.44 N HETATM 1296 C42 SXM A 87 8.600 23.053 -1.348 1.00 7.23 C HETATM 1297 C43 SXM A 87 9.942 23.556 -1.814 1.00 7.98 C HETATM 1298 S1 SXM A 87 10.138 23.190 -3.490 1.00 8.65 S HETATM 1299 C1 SXM A 87 11.701 23.909 -3.706 1.00 9.38 C HETATM 1300 O1 SXM A 87 12.517 24.135 -2.762 1.00 9.42 O HETATM 1301 C2 SXM A 87 12.005 24.331 -5.137 1.00 10.27 C HETATM 1302 C3 SXM A 87 11.682 25.787 -5.466 1.00 10.74 C HETATM 1303 O3A SXM A 87 12.202 26.323 -6.474 1.00 10.77 O HETATM 1304 O3B SXM A 87 10.876 26.423 -4.745 1.00 11.31 O HETATM 0 HO3B SXM A 87 10.938 27.379 -4.950 1.00 11.31 H new HETATM 0 HO33 SXM A 87 7.870 15.156 -2.835 1.00 2.90 H new HETATM 0 HN41 SXM A 87 9.240 21.158 -2.051 1.00 6.44 H new HETATM 0 HN36 SXM A 87 7.453 16.926 -2.033 1.00 3.60 H new HETATM 0 H43A SXM A 87 10.016 24.632 -1.654 1.00 7.98 H new HETATM 0 H42A SXM A 87 7.807 23.574 -1.884 1.00 7.23 H new HETATM 0 H38A SXM A 87 8.635 19.114 -1.313 1.00 5.30 H new HETATM 0 H37A SXM A 87 5.638 18.663 -1.177 1.00 4.62 H new HETATM 0 H31B SXM A 87 9.550 13.875 1.705 1.00 2.36 H new HETATM 0 H31A SXM A 87 9.868 14.992 0.356 1.00 2.36 H new HETATM 0 H30B SXM A 87 6.281 12.653 0.377 1.00 2.11 H new HETATM 0 H30A SXM A 87 7.464 12.472 1.695 1.00 2.11 H new HETATM 0 H28A SXM A 87 9.469 13.137 -1.321 1.00 1.45 H new HETATM 0 H43 SXM A 87 10.739 23.092 -1.233 1.00 7.98 H new HETATM 0 H42 SXM A 87 8.471 23.279 -0.289 1.00 7.23 H new HETATM 0 H38 SXM A 87 7.481 19.318 -2.616 1.00 5.30 H new HETATM 0 H37 SXM A 87 6.676 18.657 0.235 1.00 4.62 H new HETATM 0 H32 SXM A 87 6.558 14.247 -1.319 1.00 2.39 H new HETATM 0 H31 SXM A 87 8.599 15.371 1.545 1.00 2.36 H new HETATM 0 H30 SXM A 87 6.479 13.950 1.580 1.00 2.11 H new HETATM 0 H2A SXM A 87 13.063 24.156 -5.334 1.00 10.27 H new HETATM 0 H28 SXM A 87 8.005 12.178 -1.223 1.00 1.45 H new HETATM 0 H2 SXM A 87 11.444 23.688 -5.816 1.00 10.27 H new