USER MOD reduce.3.24.130724 H: found=0, std=0, add=664, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 664 hydrogens (35 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 -164:sc= -0.0627 (180deg=-0.434) USER MOD Single : A 1 MET N :NH3+ -171:sc= 0 (180deg=-0.0645) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.019 USER MOD Single : A 6 THR OG1 : rot -108:sc= 1.3 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 17 SER OG : rot -120:sc= 0.437 USER MOD Single : A 21 THR OG1 : rot -140:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -17:sc= -0.62 USER MOD Single : A 46 MET CE :methyl -158:sc= -0.2 (180deg=-0.792) USER MOD Single : A 48 THR OG1 : rot 70:sc= 1.23 USER MOD Single : A 54 SER OG : rot -81:sc= 1.26 USER MOD Single : A 56 TYR OH : rot 30:sc= -0.973! USER MOD Single : A 59 SER OG : rot 21:sc= 1.23 USER MOD Single : A 70 THR OG1 : rot -52:sc= 0.198 USER MOD Single : A 79 ASN :FLIP amide:sc= -0.41 F(o=-2.4,f=-0.41) USER MOD Single : A 87 SXO O33 : rot -8:sc= 0.785 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.738 15.099 4.681 1.00 3.98 N ATOM 2 CA MET A 1 -15.688 14.672 3.265 1.00 3.18 C ATOM 3 C MET A 1 -15.133 13.260 3.157 1.00 2.64 C ATOM 4 O MET A 1 -14.147 12.920 3.813 1.00 2.90 O ATOM 5 CB MET A 1 -14.814 15.627 2.442 1.00 3.46 C ATOM 6 CG MET A 1 -15.367 17.041 2.335 1.00 3.84 C ATOM 7 SD MET A 1 -16.954 17.107 1.477 1.00 4.73 S ATOM 8 CE MET A 1 -16.490 16.569 -0.167 1.00 5.02 C ATOM 0 H1 MET A 1 -16.257 15.998 4.755 1.00 3.98 H new ATOM 0 H2 MET A 1 -16.222 14.372 5.246 1.00 3.98 H new ATOM 0 H3 MET A 1 -14.770 15.228 5.039 1.00 3.98 H new ATOM 0 HA MET A 1 -16.704 14.691 2.871 1.00 3.18 H new ATOM 0 HB2 MET A 1 -13.821 15.670 2.889 1.00 3.46 H new ATOM 0 HB3 MET A 1 -14.694 15.219 1.439 1.00 3.46 H new ATOM 0 HG2 MET A 1 -15.482 17.458 3.335 1.00 3.84 H new ATOM 0 HG3 MET A 1 -14.648 17.669 1.809 1.00 3.84 H new ATOM 0 HE1 MET A 1 -17.282 16.825 -0.871 1.00 5.02 H new ATOM 0 HE2 MET A 1 -15.566 17.064 -0.465 1.00 5.02 H new ATOM 0 HE3 MET A 1 -16.339 15.489 -0.168 1.00 5.02 H new ATOM 20 N ALA A 2 -15.768 12.438 2.333 1.00 2.32 N ATOM 21 CA ALA A 2 -15.308 11.075 2.114 1.00 1.93 C ATOM 22 C ALA A 2 -14.085 11.069 1.209 1.00 1.46 C ATOM 23 O ALA A 2 -14.186 11.314 0.007 1.00 1.43 O ATOM 24 CB ALA A 2 -16.423 10.224 1.523 1.00 2.06 C ATOM 0 H ALA A 2 -16.603 12.692 1.805 1.00 2.32 H new ATOM 0 HA ALA A 2 -15.026 10.644 3.074 1.00 1.93 H new ATOM 0 HB1 ALA A 2 -16.061 9.208 1.366 1.00 2.06 H new ATOM 0 HB2 ALA A 2 -17.269 10.206 2.209 1.00 2.06 H new ATOM 0 HB3 ALA A 2 -16.738 10.648 0.570 1.00 2.06 H new ATOM 30 N THR A 3 -12.933 10.821 1.801 1.00 1.35 N ATOM 31 CA THR A 3 -11.682 10.827 1.073 1.00 1.09 C ATOM 32 C THR A 3 -11.181 9.406 0.825 1.00 0.90 C ATOM 33 O THR A 3 -11.078 8.600 1.749 1.00 1.14 O ATOM 34 CB THR A 3 -10.624 11.636 1.848 1.00 1.49 C ATOM 35 OG1 THR A 3 -10.907 11.586 3.254 1.00 2.10 O ATOM 36 CG2 THR A 3 -10.605 13.085 1.387 1.00 2.10 C ATOM 0 H THR A 3 -12.839 10.611 2.795 1.00 1.35 H new ATOM 0 HA THR A 3 -11.855 11.297 0.105 1.00 1.09 H new ATOM 0 HB THR A 3 -9.646 11.195 1.653 1.00 1.49 H new ATOM 0 HG1 THR A 3 -10.231 12.100 3.742 1.00 2.10 H new ATOM 0 HG21 THR A 3 -9.850 13.636 1.949 1.00 2.10 H new ATOM 0 HG22 THR A 3 -10.368 13.126 0.324 1.00 2.10 H new ATOM 0 HG23 THR A 3 -11.583 13.534 1.558 1.00 2.10 H new ATOM 44 N LEU A 4 -10.914 9.094 -0.439 1.00 0.64 N ATOM 45 CA LEU A 4 -10.409 7.778 -0.811 1.00 0.51 C ATOM 46 C LEU A 4 -8.910 7.685 -0.535 1.00 0.45 C ATOM 47 O LEU A 4 -8.306 8.624 -0.017 1.00 0.52 O ATOM 48 CB LEU A 4 -10.683 7.494 -2.291 1.00 0.57 C ATOM 49 CG LEU A 4 -12.150 7.572 -2.721 1.00 0.58 C ATOM 50 CD1 LEU A 4 -12.291 7.274 -4.204 1.00 0.88 C ATOM 51 CD2 LEU A 4 -13.004 6.613 -1.908 1.00 0.84 C ATOM 0 H LEU A 4 -11.039 9.735 -1.223 1.00 0.64 H new ATOM 0 HA LEU A 4 -10.927 7.032 -0.208 1.00 0.51 H new ATOM 0 HB2 LEU A 4 -10.110 8.202 -2.890 1.00 0.57 H new ATOM 0 HB3 LEU A 4 -10.307 6.499 -2.527 1.00 0.57 H new ATOM 0 HG LEU A 4 -12.501 8.587 -2.536 1.00 0.58 H new ATOM 0 HD11 LEU A 4 -13.341 7.335 -4.489 1.00 0.88 H new ATOM 0 HD12 LEU A 4 -11.717 8.002 -4.778 1.00 0.88 H new ATOM 0 HD13 LEU A 4 -11.916 6.272 -4.411 1.00 0.88 H new ATOM 0 HD21 LEU A 4 -14.042 6.687 -2.232 1.00 0.84 H new ATOM 0 HD22 LEU A 4 -12.649 5.593 -2.057 1.00 0.84 H new ATOM 0 HD23 LEU A 4 -12.934 6.870 -0.851 1.00 0.84 H new ATOM 63 N LEU A 5 -8.315 6.562 -0.911 1.00 0.39 N ATOM 64 CA LEU A 5 -6.893 6.346 -0.686 1.00 0.35 C ATOM 65 C LEU A 5 -6.099 7.110 -1.734 1.00 0.35 C ATOM 66 O LEU A 5 -6.299 6.921 -2.934 1.00 0.41 O ATOM 67 CB LEU A 5 -6.580 4.842 -0.744 1.00 0.38 C ATOM 68 CG LEU A 5 -5.193 4.414 -0.247 1.00 0.58 C ATOM 69 CD1 LEU A 5 -5.201 2.938 0.105 1.00 1.00 C ATOM 70 CD2 LEU A 5 -4.124 4.678 -1.297 1.00 0.98 C ATOM 0 H LEU A 5 -8.793 5.788 -1.372 1.00 0.39 H new ATOM 0 HA LEU A 5 -6.612 6.713 0.301 1.00 0.35 H new ATOM 0 HB2 LEU A 5 -7.331 4.314 -0.157 1.00 0.38 H new ATOM 0 HB3 LEU A 5 -6.691 4.510 -1.776 1.00 0.38 H new ATOM 0 HG LEU A 5 -4.959 5.004 0.639 1.00 0.58 H new ATOM 0 HD11 LEU A 5 -4.213 2.643 0.457 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -5.935 2.755 0.890 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -5.461 2.355 -0.778 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -3.153 4.364 -0.914 1.00 0.98 H new ATOM 0 HD22 LEU A 5 -4.356 4.117 -2.202 1.00 0.98 H new ATOM 0 HD23 LEU A 5 -4.096 5.743 -1.528 1.00 0.98 H new ATOM 82 N THR A 6 -5.211 7.975 -1.277 1.00 0.39 N ATOM 83 CA THR A 6 -4.467 8.836 -2.178 1.00 0.49 C ATOM 84 C THR A 6 -3.063 8.295 -2.433 1.00 0.42 C ATOM 85 O THR A 6 -2.577 7.429 -1.704 1.00 0.41 O ATOM 86 CB THR A 6 -4.349 10.268 -1.619 1.00 0.69 C ATOM 87 OG1 THR A 6 -3.486 10.277 -0.476 1.00 1.21 O ATOM 88 CG2 THR A 6 -5.713 10.824 -1.230 1.00 1.03 C ATOM 0 H THR A 6 -4.988 8.100 -0.289 1.00 0.39 H new ATOM 0 HA THR A 6 -5.023 8.858 -3.115 1.00 0.49 H new ATOM 0 HB THR A 6 -3.930 10.900 -2.402 1.00 0.69 H new ATOM 0 HG1 THR A 6 -4.019 10.416 0.335 1.00 1.21 H new ATOM 0 HG21 THR A 6 -5.596 11.835 -0.839 1.00 1.03 H new ATOM 0 HG22 THR A 6 -6.360 10.846 -2.107 1.00 1.03 H new ATOM 0 HG23 THR A 6 -6.160 10.189 -0.465 1.00 1.03 H new ATOM 96 N THR A 7 -2.421 8.824 -3.467 1.00 0.47 N ATOM 97 CA THR A 7 -1.045 8.484 -3.792 1.00 0.45 C ATOM 98 C THR A 7 -0.122 8.750 -2.605 1.00 0.34 C ATOM 99 O THR A 7 0.671 7.893 -2.207 1.00 0.33 O ATOM 100 CB THR A 7 -0.574 9.308 -5.008 1.00 0.59 C ATOM 101 OG1 THR A 7 -1.025 10.666 -4.873 1.00 1.30 O ATOM 102 CG2 THR A 7 -1.108 8.719 -6.305 1.00 1.06 C ATOM 0 H THR A 7 -2.842 9.501 -4.103 1.00 0.47 H new ATOM 0 HA THR A 7 -1.004 7.421 -4.032 1.00 0.45 H new ATOM 0 HB THR A 7 0.515 9.282 -5.041 1.00 0.59 H new ATOM 0 HG1 THR A 7 -0.724 11.189 -5.645 1.00 1.30 H new ATOM 0 HG21 THR A 7 -0.761 9.319 -7.147 1.00 1.06 H new ATOM 0 HG22 THR A 7 -0.748 7.696 -6.415 1.00 1.06 H new ATOM 0 HG23 THR A 7 -2.198 8.720 -6.283 1.00 1.06 H new ATOM 110 N ASP A 8 -0.250 9.943 -2.040 1.00 0.41 N ATOM 111 CA ASP A 8 0.612 10.386 -0.956 1.00 0.46 C ATOM 112 C ASP A 8 0.380 9.572 0.304 1.00 0.40 C ATOM 113 O ASP A 8 1.336 9.153 0.954 1.00 0.48 O ATOM 114 CB ASP A 8 0.390 11.870 -0.674 1.00 0.64 C ATOM 115 CG ASP A 8 0.907 12.748 -1.793 1.00 1.36 C ATOM 116 OD1 ASP A 8 0.222 12.849 -2.828 1.00 2.19 O ATOM 117 OD2 ASP A 8 1.990 13.350 -1.629 1.00 1.63 O ATOM 0 H ASP A 8 -0.952 10.628 -2.320 1.00 0.41 H new ATOM 0 HA ASP A 8 1.645 10.234 -1.268 1.00 0.46 H new ATOM 0 HB2 ASP A 8 -0.675 12.056 -0.531 1.00 0.64 H new ATOM 0 HB3 ASP A 8 0.888 12.140 0.257 1.00 0.64 H new ATOM 122 N ASP A 9 -0.881 9.329 0.641 1.00 0.40 N ATOM 123 CA ASP A 9 -1.205 8.542 1.831 1.00 0.44 C ATOM 124 C ASP A 9 -0.648 7.134 1.716 1.00 0.38 C ATOM 125 O ASP A 9 -0.175 6.564 2.700 1.00 0.44 O ATOM 126 CB ASP A 9 -2.709 8.475 2.076 1.00 0.58 C ATOM 127 CG ASP A 9 -3.236 9.671 2.838 1.00 0.86 C ATOM 128 OD1 ASP A 9 -3.058 9.713 4.079 1.00 1.12 O ATOM 129 OD2 ASP A 9 -3.835 10.570 2.205 1.00 1.12 O ATOM 0 H ASP A 9 -1.690 9.660 0.115 1.00 0.40 H new ATOM 0 HA ASP A 9 -0.742 9.046 2.679 1.00 0.44 H new ATOM 0 HB2 ASP A 9 -3.225 8.405 1.118 1.00 0.58 H new ATOM 0 HB3 ASP A 9 -2.941 7.566 2.631 1.00 0.58 H new ATOM 134 N LEU A 10 -0.696 6.581 0.515 1.00 0.35 N ATOM 135 CA LEU A 10 -0.105 5.279 0.262 1.00 0.37 C ATOM 136 C LEU A 10 1.409 5.356 0.440 1.00 0.37 C ATOM 137 O LEU A 10 1.997 4.573 1.181 1.00 0.42 O ATOM 138 CB LEU A 10 -0.444 4.811 -1.156 1.00 0.42 C ATOM 139 CG LEU A 10 0.077 3.422 -1.529 1.00 0.58 C ATOM 140 CD1 LEU A 10 -0.535 2.359 -0.628 1.00 1.08 C ATOM 141 CD2 LEU A 10 -0.215 3.116 -2.990 1.00 0.79 C ATOM 0 H LEU A 10 -1.137 7.013 -0.297 1.00 0.35 H new ATOM 0 HA LEU A 10 -0.512 4.561 0.973 1.00 0.37 H new ATOM 0 HB2 LEU A 10 -1.528 4.818 -1.274 1.00 0.42 H new ATOM 0 HB3 LEU A 10 -0.042 5.534 -1.865 1.00 0.42 H new ATOM 0 HG LEU A 10 1.157 3.412 -1.385 1.00 0.58 H new ATOM 0 HD11 LEU A 10 -0.151 1.378 -0.910 1.00 1.08 H new ATOM 0 HD12 LEU A 10 -0.273 2.567 0.409 1.00 1.08 H new ATOM 0 HD13 LEU A 10 -1.619 2.370 -0.737 1.00 1.08 H new ATOM 0 HD21 LEU A 10 0.163 2.124 -3.237 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -1.291 3.147 -3.160 1.00 0.79 H new ATOM 0 HD23 LEU A 10 0.274 3.858 -3.622 1.00 0.79 H new ATOM 153 N ARG A 11 2.024 6.326 -0.235 1.00 0.37 N ATOM 154 CA ARG A 11 3.474 6.510 -0.201 1.00 0.45 C ATOM 155 C ARG A 11 3.998 6.676 1.227 1.00 0.48 C ATOM 156 O ARG A 11 4.966 6.022 1.618 1.00 0.60 O ATOM 157 CB ARG A 11 3.873 7.718 -1.060 1.00 0.52 C ATOM 158 CG ARG A 11 5.361 8.032 -1.028 1.00 0.67 C ATOM 159 CD ARG A 11 5.738 9.083 -2.062 1.00 0.85 C ATOM 160 NE ARG A 11 4.972 10.324 -1.905 1.00 1.04 N ATOM 161 CZ ARG A 11 5.093 11.378 -2.719 1.00 1.36 C ATOM 162 NH1 ARG A 11 5.944 11.338 -3.737 1.00 1.64 N ATOM 163 NH2 ARG A 11 4.351 12.464 -2.534 1.00 2.17 N ATOM 0 H ARG A 11 1.534 7.004 -0.819 1.00 0.37 H new ATOM 0 HA ARG A 11 3.930 5.609 -0.611 1.00 0.45 H new ATOM 0 HB2 ARG A 11 3.573 7.533 -2.091 1.00 0.52 H new ATOM 0 HB3 ARG A 11 3.320 8.593 -0.719 1.00 0.52 H new ATOM 0 HG2 ARG A 11 5.637 8.384 -0.034 1.00 0.67 H new ATOM 0 HG3 ARG A 11 5.929 7.120 -1.212 1.00 0.67 H new ATOM 0 HD2 ARG A 11 6.802 9.304 -1.980 1.00 0.85 H new ATOM 0 HD3 ARG A 11 5.572 8.681 -3.061 1.00 0.85 H new ATOM 0 HE ARG A 11 4.310 10.387 -1.132 1.00 1.04 H new ATOM 0 HH11 ARG A 11 6.506 10.503 -3.899 1.00 1.64 H new ATOM 0 HH12 ARG A 11 6.035 12.143 -4.357 1.00 1.64 H new ATOM 0 HH21 ARG A 11 3.681 12.499 -1.765 1.00 2.17 H new ATOM 0 HH22 ARG A 11 4.451 13.263 -3.160 1.00 2.17 H new ATOM 177 N ARG A 12 3.351 7.538 2.007 1.00 0.43 N ATOM 178 CA ARG A 12 3.803 7.812 3.369 1.00 0.46 C ATOM 179 C ARG A 12 3.630 6.593 4.272 1.00 0.44 C ATOM 180 O ARG A 12 4.400 6.404 5.208 1.00 0.46 O ATOM 181 CB ARG A 12 3.069 9.016 3.969 1.00 0.53 C ATOM 182 CG ARG A 12 1.563 8.862 4.005 1.00 0.91 C ATOM 183 CD ARG A 12 0.911 9.935 4.865 1.00 1.49 C ATOM 184 NE ARG A 12 1.063 9.660 6.293 1.00 2.06 N ATOM 185 CZ ARG A 12 0.600 10.447 7.266 1.00 2.93 C ATOM 186 NH1 ARG A 12 -0.026 11.581 6.977 1.00 3.32 N ATOM 187 NH2 ARG A 12 0.778 10.099 8.532 1.00 3.66 N ATOM 0 H ARG A 12 2.519 8.055 1.723 1.00 0.43 H new ATOM 0 HA ARG A 12 4.865 8.048 3.309 1.00 0.46 H new ATOM 0 HB2 ARG A 12 3.432 9.181 4.984 1.00 0.53 H new ATOM 0 HB3 ARG A 12 3.320 9.906 3.392 1.00 0.53 H new ATOM 0 HG2 ARG A 12 1.167 8.917 2.991 1.00 0.91 H new ATOM 0 HG3 ARG A 12 1.307 7.877 4.395 1.00 0.91 H new ATOM 0 HD2 ARG A 12 1.354 10.904 4.633 1.00 1.49 H new ATOM 0 HD3 ARG A 12 -0.149 10.002 4.620 1.00 1.49 H new ATOM 0 HE ARG A 12 1.556 8.809 6.564 1.00 2.06 H new ATOM 0 HH11 ARG A 12 -0.157 11.858 6.004 1.00 3.32 H new ATOM 0 HH12 ARG A 12 -0.376 12.176 7.728 1.00 3.32 H new ATOM 0 HH21 ARG A 12 1.267 9.233 8.759 1.00 3.66 H new ATOM 0 HH22 ARG A 12 0.426 10.697 9.280 1.00 3.66 H new ATOM 201 N ALA A 13 2.641 5.753 3.966 1.00 0.43 N ATOM 202 CA ALA A 13 2.347 4.582 4.789 1.00 0.44 C ATOM 203 C ALA A 13 3.531 3.623 4.823 1.00 0.43 C ATOM 204 O ALA A 13 3.815 3.008 5.854 1.00 0.47 O ATOM 205 CB ALA A 13 1.096 3.872 4.286 1.00 0.49 C ATOM 0 H ALA A 13 2.031 5.862 3.155 1.00 0.43 H new ATOM 0 HA ALA A 13 2.163 4.925 5.807 1.00 0.44 H new ATOM 0 HB1 ALA A 13 0.894 3.003 4.912 1.00 0.49 H new ATOM 0 HB2 ALA A 13 0.248 4.555 4.329 1.00 0.49 H new ATOM 0 HB3 ALA A 13 1.250 3.549 3.256 1.00 0.49 H new ATOM 211 N LEU A 14 4.235 3.520 3.699 1.00 0.41 N ATOM 212 CA LEU A 14 5.414 2.665 3.605 1.00 0.45 C ATOM 213 C LEU A 14 6.503 3.157 4.551 1.00 0.47 C ATOM 214 O LEU A 14 7.122 2.369 5.267 1.00 0.53 O ATOM 215 CB LEU A 14 5.957 2.629 2.166 1.00 0.49 C ATOM 216 CG LEU A 14 5.239 1.685 1.191 1.00 0.51 C ATOM 217 CD1 LEU A 14 5.231 0.268 1.733 1.00 0.79 C ATOM 218 CD2 LEU A 14 3.826 2.160 0.904 1.00 0.70 C ATOM 0 H LEU A 14 4.009 4.019 2.839 1.00 0.41 H new ATOM 0 HA LEU A 14 5.118 1.656 3.890 1.00 0.45 H new ATOM 0 HB2 LEU A 14 5.914 3.639 1.759 1.00 0.49 H new ATOM 0 HB3 LEU A 14 7.009 2.346 2.204 1.00 0.49 H new ATOM 0 HG LEU A 14 5.788 1.692 0.249 1.00 0.51 H new ATOM 0 HD11 LEU A 14 4.718 -0.388 1.029 1.00 0.79 H new ATOM 0 HD12 LEU A 14 6.257 -0.076 1.868 1.00 0.79 H new ATOM 0 HD13 LEU A 14 4.713 0.248 2.692 1.00 0.79 H new ATOM 0 HD21 LEU A 14 3.344 1.471 0.211 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.258 2.195 1.834 1.00 0.70 H new ATOM 0 HD23 LEU A 14 3.860 3.155 0.461 1.00 0.70 H new ATOM 230 N VAL A 15 6.707 4.468 4.569 1.00 0.50 N ATOM 231 CA VAL A 15 7.758 5.071 5.380 1.00 0.57 C ATOM 232 C VAL A 15 7.407 5.014 6.864 1.00 0.60 C ATOM 233 O VAL A 15 8.284 4.845 7.714 1.00 0.71 O ATOM 234 CB VAL A 15 8.013 6.541 4.977 1.00 0.60 C ATOM 235 CG1 VAL A 15 9.192 7.115 5.749 1.00 0.70 C ATOM 236 CG2 VAL A 15 8.245 6.662 3.478 1.00 0.60 C ATOM 0 H VAL A 15 6.157 5.136 4.030 1.00 0.50 H new ATOM 0 HA VAL A 15 8.665 4.494 5.201 1.00 0.57 H new ATOM 0 HB VAL A 15 7.124 7.118 5.230 1.00 0.60 H new ATOM 0 HG11 VAL A 15 9.354 8.151 5.450 1.00 0.70 H new ATOM 0 HG12 VAL A 15 8.981 7.075 6.818 1.00 0.70 H new ATOM 0 HG13 VAL A 15 10.087 6.531 5.534 1.00 0.70 H new ATOM 0 HG21 VAL A 15 8.422 7.706 3.220 1.00 0.60 H new ATOM 0 HG22 VAL A 15 9.113 6.066 3.195 1.00 0.60 H new ATOM 0 HG23 VAL A 15 7.367 6.300 2.944 1.00 0.60 H new ATOM 246 N GLU A 16 6.122 5.137 7.169 1.00 0.59 N ATOM 247 CA GLU A 16 5.666 5.144 8.553 1.00 0.70 C ATOM 248 C GLU A 16 5.872 3.783 9.212 1.00 0.75 C ATOM 249 O GLU A 16 6.182 3.705 10.399 1.00 0.92 O ATOM 250 CB GLU A 16 4.198 5.561 8.629 1.00 0.86 C ATOM 251 CG GLU A 16 3.967 6.986 8.156 1.00 0.96 C ATOM 252 CD GLU A 16 2.521 7.418 8.251 1.00 1.17 C ATOM 253 OE1 GLU A 16 2.105 7.903 9.326 1.00 1.49 O ATOM 254 OE2 GLU A 16 1.781 7.246 7.261 1.00 1.28 O ATOM 0 H GLU A 16 5.378 5.233 6.478 1.00 0.59 H new ATOM 0 HA GLU A 16 6.265 5.872 9.100 1.00 0.70 H new ATOM 0 HB2 GLU A 16 3.600 4.880 8.024 1.00 0.86 H new ATOM 0 HB3 GLU A 16 3.850 5.463 9.657 1.00 0.86 H new ATOM 0 HG2 GLU A 16 4.581 7.663 8.749 1.00 0.96 H new ATOM 0 HG3 GLU A 16 4.300 7.077 7.122 1.00 0.96 H new ATOM 261 N SER A 17 5.698 2.715 8.447 1.00 0.68 N ATOM 262 CA SER A 17 5.967 1.376 8.957 1.00 0.78 C ATOM 263 C SER A 17 7.453 1.030 8.843 1.00 0.80 C ATOM 264 O SER A 17 7.935 0.106 9.496 1.00 1.05 O ATOM 265 CB SER A 17 5.113 0.342 8.223 1.00 0.81 C ATOM 266 OG SER A 17 3.736 0.531 8.508 1.00 1.25 O ATOM 0 H SER A 17 5.375 2.747 7.480 1.00 0.68 H new ATOM 0 HA SER A 17 5.700 1.357 10.014 1.00 0.78 H new ATOM 0 HB2 SER A 17 5.281 0.422 7.149 1.00 0.81 H new ATOM 0 HB3 SER A 17 5.416 -0.662 8.519 1.00 0.81 H new ATOM 0 HG SER A 17 3.374 -0.279 8.925 1.00 1.25 H new ATOM 272 N ALA A 18 8.172 1.776 8.013 1.00 0.74 N ATOM 273 CA ALA A 18 9.607 1.574 7.847 1.00 0.87 C ATOM 274 C ALA A 18 10.377 2.155 9.030 1.00 1.11 C ATOM 275 O ALA A 18 11.314 1.540 9.534 1.00 1.68 O ATOM 276 CB ALA A 18 10.086 2.198 6.548 1.00 1.09 C ATOM 0 H ALA A 18 7.784 2.528 7.443 1.00 0.74 H new ATOM 0 HA ALA A 18 9.796 0.501 7.808 1.00 0.87 H new ATOM 0 HB1 ALA A 18 11.159 2.037 6.441 1.00 1.09 H new ATOM 0 HB2 ALA A 18 9.565 1.737 5.709 1.00 1.09 H new ATOM 0 HB3 ALA A 18 9.879 3.268 6.560 1.00 1.09 H new ATOM 282 N GLY A 19 9.974 3.345 9.464 1.00 1.18 N ATOM 283 CA GLY A 19 10.610 3.975 10.608 1.00 1.63 C ATOM 284 C GLY A 19 11.952 4.591 10.263 1.00 1.60 C ATOM 285 O GLY A 19 12.979 4.190 10.813 1.00 2.14 O ATOM 0 H GLY A 19 9.218 3.885 9.044 1.00 1.18 H new ATOM 0 HA2 GLY A 19 9.951 4.747 11.006 1.00 1.63 H new ATOM 0 HA3 GLY A 19 10.746 3.235 11.397 1.00 1.63 H new ATOM 289 N GLU A 20 11.926 5.565 9.353 1.00 1.86 N ATOM 290 CA GLU A 20 13.131 6.263 8.888 1.00 2.28 C ATOM 291 C GLU A 20 14.021 5.359 8.040 1.00 2.06 C ATOM 292 O GLU A 20 14.325 4.223 8.405 1.00 2.51 O ATOM 293 CB GLU A 20 13.928 6.855 10.057 1.00 3.28 C ATOM 294 CG GLU A 20 13.212 7.992 10.764 1.00 4.13 C ATOM 295 CD GLU A 20 13.993 8.527 11.940 1.00 4.94 C ATOM 296 OE1 GLU A 20 14.892 9.368 11.735 1.00 5.32 O ATOM 297 OE2 GLU A 20 13.709 8.112 13.080 1.00 5.47 O ATOM 0 H GLU A 20 11.067 5.895 8.914 1.00 1.86 H new ATOM 0 HA GLU A 20 12.791 7.085 8.258 1.00 2.28 H new ATOM 0 HB2 GLU A 20 14.140 6.066 10.778 1.00 3.28 H new ATOM 0 HB3 GLU A 20 14.888 7.215 9.687 1.00 3.28 H new ATOM 0 HG2 GLU A 20 13.031 8.800 10.055 1.00 4.13 H new ATOM 0 HG3 GLU A 20 12.237 7.645 11.107 1.00 4.13 H new ATOM 304 N THR A 21 14.433 5.877 6.895 1.00 2.21 N ATOM 305 CA THR A 21 15.287 5.142 5.984 1.00 2.61 C ATOM 306 C THR A 21 16.472 6.000 5.564 1.00 2.53 C ATOM 307 O THR A 21 16.658 7.102 6.082 1.00 3.19 O ATOM 308 CB THR A 21 14.504 4.687 4.735 1.00 3.61 C ATOM 309 OG1 THR A 21 13.748 5.788 4.207 1.00 3.97 O ATOM 310 CG2 THR A 21 13.565 3.536 5.064 1.00 4.47 C ATOM 0 H THR A 21 14.186 6.813 6.574 1.00 2.21 H new ATOM 0 HA THR A 21 15.650 4.256 6.505 1.00 2.61 H new ATOM 0 HB THR A 21 15.223 4.342 3.991 1.00 3.61 H new ATOM 0 HG1 THR A 21 12.869 5.470 3.913 1.00 3.97 H new ATOM 0 HG21 THR A 21 13.027 3.237 4.165 1.00 4.47 H new ATOM 0 HG22 THR A 21 14.143 2.691 5.439 1.00 4.47 H new ATOM 0 HG23 THR A 21 12.852 3.854 5.824 1.00 4.47 H new ATOM 318 N ASP A 22 17.261 5.505 4.625 1.00 2.22 N ATOM 319 CA ASP A 22 18.416 6.245 4.139 1.00 2.50 C ATOM 320 C ASP A 22 18.330 6.464 2.628 1.00 2.35 C ATOM 321 O ASP A 22 18.445 7.591 2.151 1.00 2.83 O ATOM 322 CB ASP A 22 19.715 5.515 4.508 1.00 3.16 C ATOM 323 CG ASP A 22 19.883 4.184 3.797 1.00 3.77 C ATOM 324 OD1 ASP A 22 18.898 3.424 3.706 1.00 4.40 O ATOM 325 OD2 ASP A 22 21.003 3.886 3.328 1.00 4.01 O ATOM 0 H ASP A 22 17.124 4.596 4.184 1.00 2.22 H new ATOM 0 HA ASP A 22 18.420 7.223 4.620 1.00 2.50 H new ATOM 0 HB2 ASP A 22 20.564 6.156 4.268 1.00 3.16 H new ATOM 0 HB3 ASP A 22 19.736 5.348 5.585 1.00 3.16 H new ATOM 330 N GLY A 23 18.113 5.391 1.875 1.00 2.30 N ATOM 331 CA GLY A 23 18.042 5.507 0.433 1.00 2.50 C ATOM 332 C GLY A 23 16.702 5.087 -0.128 1.00 2.18 C ATOM 333 O GLY A 23 16.504 5.096 -1.342 1.00 2.54 O ATOM 0 H GLY A 23 17.986 4.446 2.238 1.00 2.30 H new ATOM 0 HA2 GLY A 23 18.242 6.540 0.147 1.00 2.50 H new ATOM 0 HA3 GLY A 23 18.825 4.895 -0.014 1.00 2.50 H new ATOM 337 N THR A 24 15.781 4.708 0.746 1.00 1.95 N ATOM 338 CA THR A 24 14.447 4.312 0.316 1.00 2.00 C ATOM 339 C THR A 24 13.611 5.544 -0.043 1.00 1.78 C ATOM 340 O THR A 24 12.803 6.021 0.754 1.00 1.91 O ATOM 341 CB THR A 24 13.734 3.490 1.410 1.00 2.29 C ATOM 342 OG1 THR A 24 14.625 2.480 1.907 1.00 3.02 O ATOM 343 CG2 THR A 24 12.472 2.831 0.866 1.00 2.19 C ATOM 0 H THR A 24 15.932 4.666 1.754 1.00 1.95 H new ATOM 0 HA THR A 24 14.553 3.686 -0.570 1.00 2.00 H new ATOM 0 HB THR A 24 13.449 4.166 2.216 1.00 2.29 H new ATOM 0 HG1 THR A 24 14.173 1.959 2.603 1.00 3.02 H new ATOM 0 HG21 THR A 24 11.990 2.258 1.658 1.00 2.19 H new ATOM 0 HG22 THR A 24 11.787 3.599 0.505 1.00 2.19 H new ATOM 0 HG23 THR A 24 12.735 2.164 0.045 1.00 2.19 H new ATOM 351 N ASP A 25 13.862 6.087 -1.224 1.00 1.72 N ATOM 352 CA ASP A 25 13.135 7.252 -1.701 1.00 1.73 C ATOM 353 C ASP A 25 12.052 6.828 -2.682 1.00 1.40 C ATOM 354 O ASP A 25 12.317 6.088 -3.629 1.00 1.55 O ATOM 355 CB ASP A 25 14.102 8.238 -2.363 1.00 2.18 C ATOM 356 CG ASP A 25 13.413 9.490 -2.875 1.00 2.30 C ATOM 357 OD1 ASP A 25 12.387 9.894 -2.286 1.00 2.76 O ATOM 358 OD2 ASP A 25 13.911 10.089 -3.850 1.00 2.59 O ATOM 0 H ASP A 25 14.567 5.737 -1.872 1.00 1.72 H new ATOM 0 HA ASP A 25 12.660 7.746 -0.853 1.00 1.73 H new ATOM 0 HB2 ASP A 25 14.872 8.521 -1.645 1.00 2.18 H new ATOM 0 HB3 ASP A 25 14.607 7.742 -3.192 1.00 2.18 H new ATOM 363 N LEU A 26 10.830 7.289 -2.445 1.00 1.15 N ATOM 364 CA LEU A 26 9.692 6.897 -3.264 1.00 1.01 C ATOM 365 C LEU A 26 9.177 8.077 -4.086 1.00 1.04 C ATOM 366 O LEU A 26 8.021 8.092 -4.519 1.00 1.18 O ATOM 367 CB LEU A 26 8.572 6.337 -2.377 1.00 1.12 C ATOM 368 CG LEU A 26 8.937 5.083 -1.574 1.00 0.89 C ATOM 369 CD1 LEU A 26 7.780 4.678 -0.675 1.00 1.28 C ATOM 370 CD2 LEU A 26 9.307 3.939 -2.506 1.00 1.60 C ATOM 0 H LEU A 26 10.602 7.936 -1.690 1.00 1.15 H new ATOM 0 HA LEU A 26 10.019 6.120 -3.955 1.00 1.01 H new ATOM 0 HB2 LEU A 26 8.259 7.115 -1.681 1.00 1.12 H new ATOM 0 HB3 LEU A 26 7.713 6.108 -3.007 1.00 1.12 H new ATOM 0 HG LEU A 26 9.801 5.312 -0.951 1.00 0.89 H new ATOM 0 HD11 LEU A 26 8.053 3.786 -0.111 1.00 1.28 H new ATOM 0 HD12 LEU A 26 7.555 5.490 0.016 1.00 1.28 H new ATOM 0 HD13 LEU A 26 6.902 4.467 -1.285 1.00 1.28 H new ATOM 0 HD21 LEU A 26 9.563 3.058 -1.917 1.00 1.60 H new ATOM 0 HD22 LEU A 26 8.461 3.709 -3.154 1.00 1.60 H new ATOM 0 HD23 LEU A 26 10.163 4.229 -3.116 1.00 1.60 H new ATOM 382 N SER A 27 10.032 9.068 -4.304 1.00 1.09 N ATOM 383 CA SER A 27 9.674 10.200 -5.145 1.00 1.24 C ATOM 384 C SER A 27 9.831 9.826 -6.618 1.00 1.33 C ATOM 385 O SER A 27 10.939 9.812 -7.162 1.00 1.85 O ATOM 386 CB SER A 27 10.527 11.427 -4.808 1.00 1.39 C ATOM 387 OG SER A 27 10.073 12.571 -5.520 1.00 2.08 O ATOM 0 H SER A 27 10.973 9.110 -3.912 1.00 1.09 H new ATOM 0 HA SER A 27 8.632 10.455 -4.954 1.00 1.24 H new ATOM 0 HB2 SER A 27 10.486 11.621 -3.736 1.00 1.39 H new ATOM 0 HB3 SER A 27 11.570 11.229 -5.056 1.00 1.39 H new ATOM 0 HG SER A 27 10.631 13.343 -5.289 1.00 2.08 H new ATOM 393 N GLY A 28 8.709 9.484 -7.239 1.00 1.34 N ATOM 394 CA GLY A 28 8.703 9.098 -8.633 1.00 1.58 C ATOM 395 C GLY A 28 7.534 8.194 -8.948 1.00 1.41 C ATOM 396 O GLY A 28 6.481 8.295 -8.317 1.00 1.84 O ATOM 0 H GLY A 28 7.792 9.468 -6.792 1.00 1.34 H new ATOM 0 HA2 GLY A 28 8.655 9.989 -9.259 1.00 1.58 H new ATOM 0 HA3 GLY A 28 9.635 8.588 -8.875 1.00 1.58 H new ATOM 400 N ASP A 29 7.712 7.303 -9.914 1.00 1.35 N ATOM 401 CA ASP A 29 6.656 6.374 -10.292 1.00 1.28 C ATOM 402 C ASP A 29 6.721 5.125 -9.425 1.00 1.21 C ATOM 403 O ASP A 29 7.080 4.048 -9.891 1.00 1.84 O ATOM 404 CB ASP A 29 6.745 6.000 -11.779 1.00 1.54 C ATOM 405 CG ASP A 29 6.566 7.200 -12.683 1.00 2.18 C ATOM 406 OD1 ASP A 29 5.474 7.803 -12.665 1.00 2.77 O ATOM 407 OD2 ASP A 29 7.510 7.534 -13.431 1.00 2.64 O ATOM 0 H ASP A 29 8.575 7.204 -10.449 1.00 1.35 H new ATOM 0 HA ASP A 29 5.698 6.869 -10.131 1.00 1.28 H new ATOM 0 HB2 ASP A 29 7.712 5.538 -11.978 1.00 1.54 H new ATOM 0 HB3 ASP A 29 5.983 5.256 -12.011 1.00 1.54 H new ATOM 412 N PHE A 30 6.388 5.284 -8.148 1.00 0.72 N ATOM 413 CA PHE A 30 6.427 4.174 -7.205 1.00 0.64 C ATOM 414 C PHE A 30 5.273 3.212 -7.467 1.00 0.53 C ATOM 415 O PHE A 30 5.395 2.013 -7.243 1.00 0.50 O ATOM 416 CB PHE A 30 6.391 4.682 -5.755 1.00 0.64 C ATOM 417 CG PHE A 30 5.128 5.418 -5.374 1.00 0.57 C ATOM 418 CD1 PHE A 30 4.949 6.748 -5.726 1.00 0.76 C ATOM 419 CD2 PHE A 30 4.116 4.778 -4.668 1.00 0.70 C ATOM 420 CE1 PHE A 30 3.789 7.422 -5.386 1.00 0.92 C ATOM 421 CE2 PHE A 30 2.955 5.449 -4.329 1.00 0.87 C ATOM 422 CZ PHE A 30 2.801 6.774 -4.663 1.00 0.92 C ATOM 0 H PHE A 30 6.088 6.171 -7.743 1.00 0.72 H new ATOM 0 HA PHE A 30 7.365 3.638 -7.350 1.00 0.64 H new ATOM 0 HB2 PHE A 30 6.516 3.832 -5.084 1.00 0.64 H new ATOM 0 HB3 PHE A 30 7.243 5.343 -5.595 1.00 0.64 H new ATOM 0 HD1 PHE A 30 5.725 7.264 -6.272 1.00 0.76 H new ATOM 0 HD2 PHE A 30 4.238 3.744 -4.381 1.00 0.70 H new ATOM 0 HE1 PHE A 30 3.654 8.451 -5.684 1.00 0.92 H new ATOM 0 HE2 PHE A 30 2.168 4.931 -3.801 1.00 0.87 H new ATOM 0 HZ PHE A 30 1.912 7.308 -4.362 1.00 0.92 H new ATOM 432 N LEU A 31 4.155 3.758 -7.946 1.00 0.50 N ATOM 433 CA LEU A 31 2.977 2.962 -8.295 1.00 0.45 C ATOM 434 C LEU A 31 3.296 1.901 -9.351 1.00 0.41 C ATOM 435 O LEU A 31 2.573 0.912 -9.488 1.00 0.43 O ATOM 436 CB LEU A 31 1.861 3.881 -8.794 1.00 0.52 C ATOM 437 CG LEU A 31 1.324 4.869 -7.756 1.00 0.54 C ATOM 438 CD1 LEU A 31 0.348 5.838 -8.400 1.00 0.78 C ATOM 439 CD2 LEU A 31 0.648 4.133 -6.609 1.00 0.43 C ATOM 0 H LEU A 31 4.040 4.759 -8.103 1.00 0.50 H new ATOM 0 HA LEU A 31 2.649 2.440 -7.396 1.00 0.45 H new ATOM 0 HB2 LEU A 31 2.230 4.443 -9.652 1.00 0.52 H new ATOM 0 HB3 LEU A 31 1.035 3.265 -9.149 1.00 0.52 H new ATOM 0 HG LEU A 31 2.168 5.432 -7.357 1.00 0.54 H new ATOM 0 HD11 LEU A 31 -0.024 6.533 -7.648 1.00 0.78 H new ATOM 0 HD12 LEU A 31 0.854 6.394 -9.189 1.00 0.78 H new ATOM 0 HD13 LEU A 31 -0.488 5.283 -8.826 1.00 0.78 H new ATOM 0 HD21 LEU A 31 0.274 4.855 -5.883 1.00 0.43 H new ATOM 0 HD22 LEU A 31 -0.183 3.543 -6.995 1.00 0.43 H new ATOM 0 HD23 LEU A 31 1.368 3.473 -6.126 1.00 0.43 H new ATOM 451 N ASP A 32 4.377 2.115 -10.092 1.00 0.41 N ATOM 452 CA ASP A 32 4.755 1.216 -11.179 1.00 0.43 C ATOM 453 C ASP A 32 5.761 0.174 -10.690 1.00 0.42 C ATOM 454 O ASP A 32 5.929 -0.880 -11.299 1.00 0.51 O ATOM 455 CB ASP A 32 5.354 2.030 -12.334 1.00 0.56 C ATOM 456 CG ASP A 32 5.635 1.204 -13.575 1.00 1.39 C ATOM 457 OD1 ASP A 32 4.700 0.977 -14.371 1.00 1.73 O ATOM 458 OD2 ASP A 32 6.785 0.745 -13.744 1.00 2.29 O ATOM 0 H ASP A 32 5.009 2.905 -9.960 1.00 0.41 H new ATOM 0 HA ASP A 32 3.866 0.693 -11.530 1.00 0.43 H new ATOM 0 HB2 ASP A 32 4.669 2.838 -12.592 1.00 0.56 H new ATOM 0 HB3 ASP A 32 6.282 2.494 -11.998 1.00 0.56 H new ATOM 463 N LEU A 33 6.411 0.473 -9.575 1.00 0.43 N ATOM 464 CA LEU A 33 7.447 -0.394 -9.028 1.00 0.48 C ATOM 465 C LEU A 33 6.860 -1.407 -8.049 1.00 0.42 C ATOM 466 O LEU A 33 6.101 -1.044 -7.152 1.00 0.46 O ATOM 467 CB LEU A 33 8.516 0.449 -8.329 1.00 0.56 C ATOM 468 CG LEU A 33 9.220 1.474 -9.221 1.00 0.68 C ATOM 469 CD1 LEU A 33 10.198 2.307 -8.408 1.00 1.23 C ATOM 470 CD2 LEU A 33 9.942 0.775 -10.358 1.00 1.01 C ATOM 0 H LEU A 33 6.238 1.316 -9.027 1.00 0.43 H new ATOM 0 HA LEU A 33 7.900 -0.944 -9.853 1.00 0.48 H new ATOM 0 HB2 LEU A 33 8.053 0.974 -7.494 1.00 0.56 H new ATOM 0 HB3 LEU A 33 9.267 -0.220 -7.908 1.00 0.56 H new ATOM 0 HG LEU A 33 8.467 2.140 -9.642 1.00 0.68 H new ATOM 0 HD11 LEU A 33 10.689 3.030 -9.059 1.00 1.23 H new ATOM 0 HD12 LEU A 33 9.660 2.835 -7.621 1.00 1.23 H new ATOM 0 HD13 LEU A 33 10.948 1.654 -7.960 1.00 1.23 H new ATOM 0 HD21 LEU A 33 10.438 1.516 -10.984 1.00 1.01 H new ATOM 0 HD22 LEU A 33 10.684 0.089 -9.950 1.00 1.01 H new ATOM 0 HD23 LEU A 33 9.223 0.217 -10.957 1.00 1.01 H new ATOM 482 N ARG A 34 7.222 -2.673 -8.211 1.00 0.40 N ATOM 483 CA ARG A 34 6.748 -3.723 -7.310 1.00 0.39 C ATOM 484 C ARG A 34 7.306 -3.538 -5.901 1.00 0.36 C ATOM 485 O ARG A 34 8.458 -3.127 -5.732 1.00 0.42 O ATOM 486 CB ARG A 34 7.158 -5.100 -7.823 1.00 0.50 C ATOM 487 CG ARG A 34 6.411 -5.557 -9.059 1.00 0.66 C ATOM 488 CD ARG A 34 6.937 -6.900 -9.540 1.00 0.80 C ATOM 489 NE ARG A 34 6.084 -7.503 -10.559 1.00 1.41 N ATOM 490 CZ ARG A 34 6.539 -8.102 -11.656 1.00 1.84 C ATOM 491 NH1 ARG A 34 7.847 -8.164 -11.894 1.00 1.72 N ATOM 492 NH2 ARG A 34 5.689 -8.659 -12.512 1.00 2.88 N ATOM 0 H ARG A 34 7.840 -3.000 -8.954 1.00 0.40 H new ATOM 0 HA ARG A 34 5.661 -3.651 -7.277 1.00 0.39 H new ATOM 0 HB2 ARG A 34 8.226 -5.089 -8.042 1.00 0.50 H new ATOM 0 HB3 ARG A 34 7.003 -5.831 -7.029 1.00 0.50 H new ATOM 0 HG2 ARG A 34 5.347 -5.636 -8.838 1.00 0.66 H new ATOM 0 HG3 ARG A 34 6.518 -4.815 -9.850 1.00 0.66 H new ATOM 0 HD2 ARG A 34 7.942 -6.770 -9.943 1.00 0.80 H new ATOM 0 HD3 ARG A 34 7.019 -7.579 -8.691 1.00 0.80 H new ATOM 0 HE ARG A 34 5.074 -7.463 -10.421 1.00 1.41 H new ATOM 0 HH11 ARG A 34 8.506 -7.751 -11.234 1.00 1.72 H new ATOM 0 HH12 ARG A 34 8.191 -8.625 -12.737 1.00 1.72 H new ATOM 0 HH21 ARG A 34 4.686 -8.628 -12.328 1.00 2.88 H new ATOM 0 HH22 ARG A 34 6.039 -9.118 -13.353 1.00 2.88 H new ATOM 506 N PHE A 35 6.491 -3.855 -4.896 1.00 0.36 N ATOM 507 CA PHE A 35 6.903 -3.755 -3.495 1.00 0.39 C ATOM 508 C PHE A 35 8.202 -4.525 -3.243 1.00 0.46 C ATOM 509 O PHE A 35 9.101 -4.039 -2.553 1.00 0.49 O ATOM 510 CB PHE A 35 5.802 -4.286 -2.579 1.00 0.45 C ATOM 511 CG PHE A 35 4.516 -3.512 -2.657 1.00 0.45 C ATOM 512 CD1 PHE A 35 4.405 -2.264 -2.062 1.00 0.49 C ATOM 513 CD2 PHE A 35 3.425 -4.022 -3.342 1.00 0.52 C ATOM 514 CE1 PHE A 35 3.227 -1.546 -2.142 1.00 0.55 C ATOM 515 CE2 PHE A 35 2.246 -3.308 -3.428 1.00 0.59 C ATOM 516 CZ PHE A 35 2.127 -2.096 -2.771 1.00 0.59 C ATOM 0 H PHE A 35 5.535 -4.186 -5.027 1.00 0.36 H new ATOM 0 HA PHE A 35 7.079 -2.702 -3.274 1.00 0.39 H new ATOM 0 HB2 PHE A 35 5.603 -5.327 -2.833 1.00 0.45 H new ATOM 0 HB3 PHE A 35 6.161 -4.271 -1.550 1.00 0.45 H new ATOM 0 HD1 PHE A 35 5.248 -1.849 -1.530 1.00 0.49 H new ATOM 0 HD2 PHE A 35 3.498 -4.990 -3.815 1.00 0.52 H new ATOM 0 HE1 PHE A 35 3.166 -0.557 -1.713 1.00 0.55 H new ATOM 0 HE2 PHE A 35 1.420 -3.694 -4.006 1.00 0.59 H new ATOM 0 HZ PHE A 35 1.177 -1.582 -2.750 1.00 0.59 H new ATOM 526 N GLU A 36 8.290 -5.716 -3.831 1.00 0.59 N ATOM 527 CA GLU A 36 9.463 -6.582 -3.693 1.00 0.76 C ATOM 528 C GLU A 36 10.748 -5.856 -4.086 1.00 0.71 C ATOM 529 O GLU A 36 11.813 -6.107 -3.523 1.00 0.80 O ATOM 530 CB GLU A 36 9.307 -7.816 -4.584 1.00 1.00 C ATOM 531 CG GLU A 36 8.047 -8.617 -4.321 1.00 1.26 C ATOM 532 CD GLU A 36 8.095 -9.396 -3.026 1.00 1.89 C ATOM 533 OE1 GLU A 36 8.647 -10.507 -3.019 1.00 2.28 O ATOM 534 OE2 GLU A 36 7.603 -8.874 -2.000 1.00 2.60 O ATOM 0 H GLU A 36 7.553 -6.109 -4.416 1.00 0.59 H new ATOM 0 HA GLU A 36 9.532 -6.874 -2.645 1.00 0.76 H new ATOM 0 HB2 GLU A 36 9.312 -7.500 -5.627 1.00 1.00 H new ATOM 0 HB3 GLU A 36 10.172 -8.464 -4.443 1.00 1.00 H new ATOM 0 HG2 GLU A 36 7.192 -7.941 -4.299 1.00 1.26 H new ATOM 0 HG3 GLU A 36 7.885 -9.309 -5.148 1.00 1.26 H new ATOM 541 N ASP A 37 10.649 -4.953 -5.054 1.00 0.65 N ATOM 542 CA ASP A 37 11.834 -4.314 -5.608 1.00 0.74 C ATOM 543 C ASP A 37 12.189 -3.044 -4.845 1.00 0.66 C ATOM 544 O ASP A 37 13.354 -2.652 -4.781 1.00 0.75 O ATOM 545 CB ASP A 37 11.620 -3.988 -7.085 1.00 0.86 C ATOM 546 CG ASP A 37 12.929 -3.855 -7.836 1.00 1.28 C ATOM 547 OD1 ASP A 37 13.423 -4.884 -8.351 1.00 1.38 O ATOM 548 OD2 ASP A 37 13.472 -2.738 -7.916 1.00 2.03 O ATOM 0 H ASP A 37 9.768 -4.649 -5.468 1.00 0.65 H new ATOM 0 HA ASP A 37 12.664 -5.014 -5.510 1.00 0.74 H new ATOM 0 HB2 ASP A 37 11.017 -4.771 -7.545 1.00 0.86 H new ATOM 0 HB3 ASP A 37 11.057 -3.059 -7.173 1.00 0.86 H new ATOM 553 N ILE A 38 11.188 -2.409 -4.247 1.00 0.54 N ATOM 554 CA ILE A 38 11.416 -1.162 -3.526 1.00 0.54 C ATOM 555 C ILE A 38 11.814 -1.419 -2.071 1.00 0.50 C ATOM 556 O ILE A 38 11.725 -0.532 -1.224 1.00 0.55 O ATOM 557 CB ILE A 38 10.194 -0.215 -3.579 1.00 0.55 C ATOM 558 CG1 ILE A 38 8.926 -0.939 -3.122 1.00 0.48 C ATOM 559 CG2 ILE A 38 10.021 0.346 -4.984 1.00 0.67 C ATOM 560 CD1 ILE A 38 7.706 -0.047 -3.043 1.00 0.57 C ATOM 0 H ILE A 38 10.221 -2.732 -4.246 1.00 0.54 H new ATOM 0 HA ILE A 38 12.243 -0.667 -4.035 1.00 0.54 H new ATOM 0 HB ILE A 38 10.371 0.616 -2.896 1.00 0.55 H new ATOM 0 HG12 ILE A 38 8.720 -1.760 -3.809 1.00 0.48 H new ATOM 0 HG13 ILE A 38 9.105 -1.381 -2.142 1.00 0.48 H new ATOM 0 HG21 ILE A 38 9.157 1.011 -5.007 1.00 0.67 H new ATOM 0 HG22 ILE A 38 10.915 0.903 -5.266 1.00 0.67 H new ATOM 0 HG23 ILE A 38 9.867 -0.473 -5.686 1.00 0.67 H new ATOM 0 HD11 ILE A 38 6.848 -0.632 -2.712 1.00 0.57 H new ATOM 0 HD12 ILE A 38 7.890 0.760 -2.333 1.00 0.57 H new ATOM 0 HD13 ILE A 38 7.500 0.375 -4.027 1.00 0.57 H new ATOM 572 N GLY A 39 12.285 -2.629 -1.797 1.00 0.53 N ATOM 573 CA GLY A 39 12.835 -2.929 -0.490 1.00 0.58 C ATOM 574 C GLY A 39 11.784 -3.269 0.543 1.00 0.51 C ATOM 575 O GLY A 39 12.032 -3.155 1.746 1.00 0.62 O ATOM 0 H GLY A 39 12.296 -3.407 -2.456 1.00 0.53 H new ATOM 0 HA2 GLY A 39 13.529 -3.765 -0.580 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.412 -2.072 -0.142 1.00 0.58 H new ATOM 579 N TYR A 40 10.613 -3.685 0.092 1.00 0.47 N ATOM 580 CA TYR A 40 9.561 -4.087 1.008 1.00 0.47 C ATOM 581 C TYR A 40 9.231 -5.554 0.837 1.00 0.55 C ATOM 582 O TYR A 40 8.503 -5.942 -0.074 1.00 0.71 O ATOM 583 CB TYR A 40 8.317 -3.217 0.836 1.00 0.47 C ATOM 584 CG TYR A 40 8.522 -1.820 1.364 1.00 0.46 C ATOM 585 CD1 TYR A 40 8.409 -1.554 2.722 1.00 0.49 C ATOM 586 CD2 TYR A 40 8.852 -0.774 0.514 1.00 0.48 C ATOM 587 CE1 TYR A 40 8.619 -0.284 3.216 1.00 0.53 C ATOM 588 CE2 TYR A 40 9.066 0.498 1.000 1.00 0.52 C ATOM 589 CZ TYR A 40 8.946 0.739 2.350 1.00 0.53 C ATOM 590 OH TYR A 40 9.153 2.007 2.834 1.00 0.61 O ATOM 0 H TYR A 40 10.368 -3.753 -0.896 1.00 0.47 H new ATOM 0 HA TYR A 40 9.926 -3.941 2.025 1.00 0.47 H new ATOM 0 HB2 TYR A 40 8.052 -3.169 -0.220 1.00 0.47 H new ATOM 0 HB3 TYR A 40 7.477 -3.680 1.354 1.00 0.47 H new ATOM 0 HD1 TYR A 40 8.153 -2.354 3.401 1.00 0.49 H new ATOM 0 HD2 TYR A 40 8.943 -0.960 -0.546 1.00 0.48 H new ATOM 0 HE1 TYR A 40 8.528 -0.091 4.275 1.00 0.53 H new ATOM 0 HE2 TYR A 40 9.326 1.301 0.326 1.00 0.52 H new ATOM 0 HH TYR A 40 8.774 2.079 3.735 1.00 0.61 H new ATOM 600 N ASP A 41 9.797 -6.358 1.721 1.00 0.58 N ATOM 601 CA ASP A 41 9.608 -7.803 1.690 1.00 0.71 C ATOM 602 C ASP A 41 8.265 -8.166 2.323 1.00 0.66 C ATOM 603 O ASP A 41 7.543 -7.283 2.788 1.00 0.93 O ATOM 604 CB ASP A 41 10.751 -8.491 2.445 1.00 0.89 C ATOM 605 CG ASP A 41 11.104 -9.856 1.881 1.00 1.40 C ATOM 606 OD1 ASP A 41 10.243 -10.763 1.950 1.00 1.82 O ATOM 607 OD2 ASP A 41 12.219 -10.017 1.345 1.00 1.93 O ATOM 0 H ASP A 41 10.398 -6.032 2.478 1.00 0.58 H new ATOM 0 HA ASP A 41 9.612 -8.143 0.655 1.00 0.71 H new ATOM 0 HB2 ASP A 41 11.634 -7.853 2.414 1.00 0.89 H new ATOM 0 HB3 ASP A 41 10.472 -8.599 3.493 1.00 0.89 H new ATOM 612 N SER A 42 7.959 -9.460 2.369 1.00 0.63 N ATOM 613 CA SER A 42 6.687 -9.957 2.894 1.00 0.63 C ATOM 614 C SER A 42 6.380 -9.377 4.277 1.00 0.54 C ATOM 615 O SER A 42 5.288 -8.855 4.518 1.00 0.50 O ATOM 616 CB SER A 42 6.732 -11.486 2.959 1.00 0.77 C ATOM 617 OG SER A 42 7.931 -11.927 3.677 1.00 0.91 O ATOM 0 H SER A 42 8.586 -10.196 2.043 1.00 0.63 H new ATOM 0 HA SER A 42 5.889 -9.637 2.223 1.00 0.63 H new ATOM 0 HB2 SER A 42 5.840 -11.862 3.460 1.00 0.77 H new ATOM 0 HB3 SER A 42 6.730 -11.900 1.951 1.00 0.77 H new ATOM 622 N LEU A 43 7.359 -9.462 5.170 1.00 0.57 N ATOM 623 CA LEU A 43 7.208 -8.981 6.538 1.00 0.57 C ATOM 624 C LEU A 43 6.893 -7.488 6.568 1.00 0.48 C ATOM 625 O LEU A 43 5.928 -7.059 7.197 1.00 0.49 O ATOM 626 CB LEU A 43 8.490 -9.265 7.330 1.00 0.68 C ATOM 627 CG LEU A 43 8.457 -8.844 8.797 1.00 0.78 C ATOM 628 CD1 LEU A 43 7.418 -9.649 9.564 1.00 0.90 C ATOM 629 CD2 LEU A 43 9.832 -9.009 9.420 1.00 1.32 C ATOM 0 H LEU A 43 8.275 -9.864 4.968 1.00 0.57 H new ATOM 0 HA LEU A 43 6.372 -9.509 6.997 1.00 0.57 H new ATOM 0 HB2 LEU A 43 8.699 -10.334 7.280 1.00 0.68 H new ATOM 0 HB3 LEU A 43 9.320 -8.755 6.841 1.00 0.68 H new ATOM 0 HG LEU A 43 8.176 -7.792 8.851 1.00 0.78 H new ATOM 0 HD11 LEU A 43 7.411 -9.333 10.607 1.00 0.90 H new ATOM 0 HD12 LEU A 43 6.433 -9.482 9.127 1.00 0.90 H new ATOM 0 HD13 LEU A 43 7.665 -10.709 9.507 1.00 0.90 H new ATOM 0 HD21 LEU A 43 9.796 -8.706 10.466 1.00 1.32 H new ATOM 0 HD22 LEU A 43 10.138 -10.053 9.355 1.00 1.32 H new ATOM 0 HD23 LEU A 43 10.550 -8.387 8.886 1.00 1.32 H new ATOM 641 N ALA A 44 7.699 -6.699 5.874 1.00 0.44 N ATOM 642 CA ALA A 44 7.510 -5.255 5.847 1.00 0.41 C ATOM 643 C ALA A 44 6.185 -4.890 5.191 1.00 0.34 C ATOM 644 O ALA A 44 5.493 -3.967 5.623 1.00 0.36 O ATOM 645 CB ALA A 44 8.667 -4.589 5.117 1.00 0.47 C ATOM 0 H ALA A 44 8.489 -7.033 5.322 1.00 0.44 H new ATOM 0 HA ALA A 44 7.487 -4.893 6.875 1.00 0.41 H new ATOM 0 HB1 ALA A 44 8.515 -3.510 5.103 1.00 0.47 H new ATOM 0 HB2 ALA A 44 9.601 -4.817 5.630 1.00 0.47 H new ATOM 0 HB3 ALA A 44 8.715 -4.962 4.094 1.00 0.47 H new ATOM 651 N LEU A 45 5.831 -5.635 4.154 1.00 0.35 N ATOM 652 CA LEU A 45 4.613 -5.378 3.401 1.00 0.35 C ATOM 653 C LEU A 45 3.369 -5.565 4.272 1.00 0.34 C ATOM 654 O LEU A 45 2.477 -4.716 4.276 1.00 0.36 O ATOM 655 CB LEU A 45 4.545 -6.303 2.183 1.00 0.43 C ATOM 656 CG LEU A 45 3.381 -6.045 1.216 1.00 0.48 C ATOM 657 CD1 LEU A 45 3.467 -4.633 0.655 1.00 0.75 C ATOM 658 CD2 LEU A 45 3.386 -7.067 0.086 1.00 0.74 C ATOM 0 H LEU A 45 6.375 -6.428 3.813 1.00 0.35 H new ATOM 0 HA LEU A 45 4.636 -4.341 3.067 1.00 0.35 H new ATOM 0 HB2 LEU A 45 5.480 -6.214 1.629 1.00 0.43 H new ATOM 0 HB3 LEU A 45 4.480 -7.333 2.535 1.00 0.43 H new ATOM 0 HG LEU A 45 2.445 -6.147 1.766 1.00 0.48 H new ATOM 0 HD11 LEU A 45 2.636 -4.462 -0.029 1.00 0.75 H new ATOM 0 HD12 LEU A 45 3.418 -3.913 1.472 1.00 0.75 H new ATOM 0 HD13 LEU A 45 4.409 -4.511 0.120 1.00 0.75 H new ATOM 0 HD21 LEU A 45 2.554 -6.867 -0.589 1.00 0.74 H new ATOM 0 HD22 LEU A 45 4.324 -6.996 -0.464 1.00 0.74 H new ATOM 0 HD23 LEU A 45 3.284 -8.069 0.502 1.00 0.74 H new ATOM 670 N MET A 46 3.315 -6.667 5.016 1.00 0.36 N ATOM 671 CA MET A 46 2.139 -6.966 5.839 1.00 0.40 C ATOM 672 C MET A 46 1.964 -5.935 6.954 1.00 0.37 C ATOM 673 O MET A 46 0.844 -5.538 7.268 1.00 0.41 O ATOM 674 CB MET A 46 2.215 -8.380 6.440 1.00 0.49 C ATOM 675 CG MET A 46 3.339 -8.574 7.445 1.00 0.52 C ATOM 676 SD MET A 46 3.264 -10.163 8.284 1.00 1.21 S ATOM 677 CE MET A 46 1.716 -10.006 9.180 1.00 1.26 C ATOM 0 H MET A 46 4.060 -7.362 5.068 1.00 0.36 H new ATOM 0 HA MET A 46 1.271 -6.918 5.181 1.00 0.40 H new ATOM 0 HB2 MET A 46 1.266 -8.607 6.926 1.00 0.49 H new ATOM 0 HB3 MET A 46 2.339 -9.100 5.631 1.00 0.49 H new ATOM 0 HG2 MET A 46 4.297 -8.485 6.932 1.00 0.52 H new ATOM 0 HG3 MET A 46 3.298 -7.776 8.186 1.00 0.52 H new ATOM 0 HE1 MET A 46 1.711 -10.698 10.022 1.00 1.26 H new ATOM 0 HE2 MET A 46 1.611 -8.986 9.549 1.00 1.26 H new ATOM 0 HE3 MET A 46 0.885 -10.239 8.514 1.00 1.26 H new ATOM 687 N GLU A 47 3.071 -5.496 7.546 1.00 0.37 N ATOM 688 CA GLU A 47 3.019 -4.508 8.615 1.00 0.42 C ATOM 689 C GLU A 47 2.520 -3.163 8.088 1.00 0.41 C ATOM 690 O GLU A 47 1.871 -2.401 8.803 1.00 0.47 O ATOM 691 CB GLU A 47 4.392 -4.346 9.274 1.00 0.48 C ATOM 692 CG GLU A 47 4.916 -5.623 9.912 1.00 0.62 C ATOM 693 CD GLU A 47 6.102 -5.377 10.821 1.00 1.21 C ATOM 694 OE1 GLU A 47 5.899 -5.069 12.013 1.00 1.18 O ATOM 695 OE2 GLU A 47 7.251 -5.487 10.340 1.00 2.20 O ATOM 0 H GLU A 47 4.011 -5.808 7.304 1.00 0.37 H new ATOM 0 HA GLU A 47 2.316 -4.865 9.368 1.00 0.42 H new ATOM 0 HB2 GLU A 47 5.107 -4.004 8.526 1.00 0.48 H new ATOM 0 HB3 GLU A 47 4.331 -3.568 10.035 1.00 0.48 H new ATOM 0 HG2 GLU A 47 4.116 -6.093 10.484 1.00 0.62 H new ATOM 0 HG3 GLU A 47 5.203 -6.325 9.129 1.00 0.62 H new ATOM 702 N THR A 48 2.827 -2.876 6.833 1.00 0.37 N ATOM 703 CA THR A 48 2.385 -1.644 6.202 1.00 0.42 C ATOM 704 C THR A 48 0.859 -1.619 6.020 1.00 0.40 C ATOM 705 O THR A 48 0.242 -0.552 6.021 1.00 0.43 O ATOM 706 CB THR A 48 3.084 -1.447 4.846 1.00 0.45 C ATOM 707 OG1 THR A 48 4.506 -1.510 5.029 1.00 0.47 O ATOM 708 CG2 THR A 48 2.710 -0.107 4.224 1.00 0.54 C ATOM 0 H THR A 48 3.383 -3.482 6.230 1.00 0.37 H new ATOM 0 HA THR A 48 2.659 -0.822 6.863 1.00 0.42 H new ATOM 0 HB THR A 48 2.758 -2.240 4.173 1.00 0.45 H new ATOM 0 HG1 THR A 48 4.768 -2.430 5.240 1.00 0.47 H new ATOM 0 HG21 THR A 48 3.219 0.004 3.267 1.00 0.54 H new ATOM 0 HG22 THR A 48 1.632 -0.066 4.069 1.00 0.54 H new ATOM 0 HG23 THR A 48 3.011 0.701 4.891 1.00 0.54 H new ATOM 716 N ALA A 49 0.256 -2.800 5.900 1.00 0.40 N ATOM 717 CA ALA A 49 -1.177 -2.923 5.629 1.00 0.39 C ATOM 718 C ALA A 49 -2.025 -2.228 6.695 1.00 0.34 C ATOM 719 O ALA A 49 -3.057 -1.623 6.385 1.00 0.33 O ATOM 720 CB ALA A 49 -1.562 -4.392 5.521 1.00 0.46 C ATOM 0 H ALA A 49 0.741 -3.693 5.987 1.00 0.40 H new ATOM 0 HA ALA A 49 -1.378 -2.425 4.681 1.00 0.39 H new ATOM 0 HB1 ALA A 49 -2.630 -4.474 5.319 1.00 0.46 H new ATOM 0 HB2 ALA A 49 -1.002 -4.856 4.709 1.00 0.46 H new ATOM 0 HB3 ALA A 49 -1.330 -4.899 6.458 1.00 0.46 H new ATOM 726 N ALA A 50 -1.563 -2.288 7.942 1.00 0.37 N ATOM 727 CA ALA A 50 -2.305 -1.748 9.078 1.00 0.40 C ATOM 728 C ALA A 50 -2.506 -0.244 8.936 1.00 0.39 C ATOM 729 O ALA A 50 -3.472 0.319 9.455 1.00 0.44 O ATOM 730 CB ALA A 50 -1.577 -2.063 10.377 1.00 0.49 C ATOM 0 H ALA A 50 -0.669 -2.710 8.192 1.00 0.37 H new ATOM 0 HA ALA A 50 -3.287 -2.220 9.098 1.00 0.40 H new ATOM 0 HB1 ALA A 50 -2.139 -1.656 11.217 1.00 0.49 H new ATOM 0 HB2 ALA A 50 -1.486 -3.143 10.491 1.00 0.49 H new ATOM 0 HB3 ALA A 50 -0.583 -1.616 10.355 1.00 0.49 H new ATOM 736 N ARG A 51 -1.592 0.394 8.209 1.00 0.37 N ATOM 737 CA ARG A 51 -1.589 1.843 8.049 1.00 0.44 C ATOM 738 C ARG A 51 -2.803 2.319 7.263 1.00 0.40 C ATOM 739 O ARG A 51 -3.354 3.383 7.538 1.00 0.52 O ATOM 740 CB ARG A 51 -0.314 2.287 7.332 1.00 0.52 C ATOM 741 CG ARG A 51 0.963 1.958 8.081 1.00 0.68 C ATOM 742 CD ARG A 51 1.038 2.696 9.408 1.00 0.95 C ATOM 743 NE ARG A 51 2.226 2.327 10.175 1.00 1.47 N ATOM 744 CZ ARG A 51 2.475 2.755 11.409 1.00 1.90 C ATOM 745 NH1 ARG A 51 1.643 3.604 12.004 1.00 1.94 N ATOM 746 NH2 ARG A 51 3.558 2.336 12.052 1.00 2.86 N ATOM 0 H ARG A 51 -0.835 -0.079 7.716 1.00 0.37 H new ATOM 0 HA ARG A 51 -1.628 2.287 9.044 1.00 0.44 H new ATOM 0 HB2 ARG A 51 -0.279 1.815 6.350 1.00 0.52 H new ATOM 0 HB3 ARG A 51 -0.359 3.363 7.167 1.00 0.52 H new ATOM 0 HG2 ARG A 51 1.016 0.884 8.258 1.00 0.68 H new ATOM 0 HG3 ARG A 51 1.824 2.223 7.467 1.00 0.68 H new ATOM 0 HD2 ARG A 51 1.044 3.771 9.225 1.00 0.95 H new ATOM 0 HD3 ARG A 51 0.146 2.478 9.995 1.00 0.95 H new ATOM 0 HE ARG A 51 2.905 1.704 9.738 1.00 1.47 H new ATOM 0 HH11 ARG A 51 0.810 3.930 11.514 1.00 1.94 H new ATOM 0 HH12 ARG A 51 1.838 3.930 12.951 1.00 1.94 H new ATOM 0 HH21 ARG A 51 4.200 1.685 11.599 1.00 2.86 H new ATOM 0 HH22 ARG A 51 3.748 2.665 12.999 1.00 2.86 H new ATOM 760 N LEU A 52 -3.218 1.524 6.289 1.00 0.32 N ATOM 761 CA LEU A 52 -4.317 1.903 5.412 1.00 0.31 C ATOM 762 C LEU A 52 -5.660 1.582 6.054 1.00 0.27 C ATOM 763 O LEU A 52 -6.585 2.402 6.044 1.00 0.30 O ATOM 764 CB LEU A 52 -4.191 1.177 4.074 1.00 0.35 C ATOM 765 CG LEU A 52 -2.856 1.376 3.352 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.801 0.533 2.091 1.00 0.56 C ATOM 767 CD2 LEU A 52 -2.641 2.846 3.021 1.00 0.56 C ATOM 0 H LEU A 52 -2.811 0.611 6.085 1.00 0.32 H new ATOM 0 HA LEU A 52 -4.266 2.979 5.244 1.00 0.31 H new ATOM 0 HB2 LEU A 52 -4.341 0.110 4.241 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -4.995 1.513 3.419 1.00 0.35 H new ATOM 0 HG LEU A 52 -2.055 1.053 4.017 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.845 0.688 1.591 1.00 0.56 H new ATOM 0 HD12 LEU A 52 -2.908 -0.520 2.352 1.00 0.56 H new ATOM 0 HD13 LEU A 52 -3.611 0.825 1.423 1.00 0.56 H new ATOM 0 HD21 LEU A 52 -1.687 2.968 2.508 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -3.447 3.195 2.376 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -2.635 3.429 3.942 1.00 0.56 H new ATOM 779 N GLU A 53 -5.751 0.384 6.619 1.00 0.25 N ATOM 780 CA GLU A 53 -6.978 -0.090 7.244 1.00 0.26 C ATOM 781 C GLU A 53 -7.455 0.863 8.338 1.00 0.30 C ATOM 782 O GLU A 53 -8.582 1.356 8.290 1.00 0.36 O ATOM 783 CB GLU A 53 -6.768 -1.483 7.839 1.00 0.27 C ATOM 784 CG GLU A 53 -6.315 -2.520 6.829 1.00 0.32 C ATOM 785 CD GLU A 53 -6.269 -3.914 7.418 1.00 0.41 C ATOM 786 OE1 GLU A 53 -7.291 -4.622 7.348 1.00 0.48 O ATOM 787 OE2 GLU A 53 -5.205 -4.308 7.944 1.00 0.51 O ATOM 0 H GLU A 53 -4.980 -0.283 6.656 1.00 0.25 H new ATOM 0 HA GLU A 53 -7.743 -0.134 6.469 1.00 0.26 H new ATOM 0 HB2 GLU A 53 -6.028 -1.419 8.637 1.00 0.27 H new ATOM 0 HB3 GLU A 53 -7.700 -1.817 8.295 1.00 0.27 H new ATOM 0 HG2 GLU A 53 -6.991 -2.511 5.974 1.00 0.32 H new ATOM 0 HG3 GLU A 53 -5.326 -2.253 6.456 1.00 0.32 H new ATOM 794 N SER A 54 -6.580 1.137 9.300 1.00 0.36 N ATOM 795 CA SER A 54 -6.925 1.963 10.455 1.00 0.46 C ATOM 796 C SER A 54 -7.197 3.414 10.053 1.00 0.43 C ATOM 797 O SER A 54 -7.889 4.146 10.762 1.00 0.53 O ATOM 798 CB SER A 54 -5.794 1.908 11.487 1.00 0.59 C ATOM 799 OG SER A 54 -4.557 2.286 10.901 1.00 1.42 O ATOM 0 H SER A 54 -5.619 0.796 9.303 1.00 0.36 H new ATOM 0 HA SER A 54 -7.841 1.564 10.891 1.00 0.46 H new ATOM 0 HB2 SER A 54 -6.024 2.571 12.321 1.00 0.59 H new ATOM 0 HB3 SER A 54 -5.716 0.900 11.894 1.00 0.59 H new ATOM 0 HG SER A 54 -4.174 1.521 10.423 1.00 1.42 H new ATOM 805 N ARG A 55 -6.656 3.819 8.912 1.00 0.37 N ATOM 806 CA ARG A 55 -6.751 5.202 8.472 1.00 0.40 C ATOM 807 C ARG A 55 -8.105 5.484 7.831 1.00 0.40 C ATOM 808 O ARG A 55 -8.791 6.430 8.211 1.00 0.47 O ATOM 809 CB ARG A 55 -5.626 5.516 7.483 1.00 0.47 C ATOM 810 CG ARG A 55 -5.515 6.987 7.109 1.00 0.66 C ATOM 811 CD ARG A 55 -4.262 7.247 6.285 1.00 0.87 C ATOM 812 NE ARG A 55 -3.068 6.734 6.953 1.00 1.14 N ATOM 813 CZ ARG A 55 -1.831 7.162 6.712 1.00 1.64 C ATOM 814 NH1 ARG A 55 -1.610 8.113 5.807 1.00 1.89 N ATOM 815 NH2 ARG A 55 -0.813 6.636 7.387 1.00 2.42 N ATOM 0 H ARG A 55 -6.146 3.208 8.274 1.00 0.37 H new ATOM 0 HA ARG A 55 -6.650 5.844 9.347 1.00 0.40 H new ATOM 0 HB2 ARG A 55 -4.679 5.190 7.912 1.00 0.47 H new ATOM 0 HB3 ARG A 55 -5.782 4.933 6.575 1.00 0.47 H new ATOM 0 HG2 ARG A 55 -6.396 7.290 6.543 1.00 0.66 H new ATOM 0 HG3 ARG A 55 -5.493 7.595 8.013 1.00 0.66 H new ATOM 0 HD2 ARG A 55 -4.364 6.777 5.307 1.00 0.87 H new ATOM 0 HD3 ARG A 55 -4.153 8.318 6.114 1.00 0.87 H new ATOM 0 HE ARG A 55 -3.191 5.999 7.650 1.00 1.14 H new ATOM 0 HH11 ARG A 55 -2.392 8.519 5.293 1.00 1.89 H new ATOM 0 HH12 ARG A 55 -0.659 8.436 5.628 1.00 1.89 H new ATOM 0 HH21 ARG A 55 -0.983 5.910 8.083 1.00 2.42 H new ATOM 0 HH22 ARG A 55 0.138 6.958 7.208 1.00 2.42 H new ATOM 829 N TYR A 56 -8.490 4.661 6.869 1.00 0.38 N ATOM 830 CA TYR A 56 -9.724 4.894 6.124 1.00 0.46 C ATOM 831 C TYR A 56 -10.891 4.120 6.719 1.00 0.51 C ATOM 832 O TYR A 56 -12.040 4.311 6.318 1.00 0.71 O ATOM 833 CB TYR A 56 -9.542 4.504 4.659 1.00 0.52 C ATOM 834 CG TYR A 56 -8.502 5.334 3.944 1.00 0.59 C ATOM 835 CD1 TYR A 56 -8.788 6.629 3.534 1.00 0.70 C ATOM 836 CD2 TYR A 56 -7.237 4.824 3.678 1.00 0.66 C ATOM 837 CE1 TYR A 56 -7.841 7.398 2.885 1.00 0.85 C ATOM 838 CE2 TYR A 56 -6.285 5.587 3.029 1.00 0.81 C ATOM 839 CZ TYR A 56 -6.595 6.869 2.630 1.00 0.91 C ATOM 840 OH TYR A 56 -5.653 7.623 1.974 1.00 1.08 O ATOM 0 H TYR A 56 -7.972 3.830 6.584 1.00 0.38 H new ATOM 0 HA TYR A 56 -9.951 5.958 6.191 1.00 0.46 H new ATOM 0 HB2 TYR A 56 -9.259 3.453 4.603 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -10.496 4.606 4.142 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -9.767 7.042 3.725 1.00 0.70 H new ATOM 0 HD2 TYR A 56 -6.994 3.817 3.983 1.00 0.66 H new ATOM 0 HE1 TYR A 56 -8.076 8.407 2.580 1.00 0.85 H new ATOM 0 HE2 TYR A 56 -5.303 5.181 2.836 1.00 0.81 H new ATOM 0 HH TYR A 56 -5.797 8.572 2.173 1.00 1.08 H new ATOM 850 N GLY A 57 -10.601 3.262 7.684 1.00 0.41 N ATOM 851 CA GLY A 57 -11.635 2.422 8.258 1.00 0.46 C ATOM 852 C GLY A 57 -12.028 1.313 7.306 1.00 0.43 C ATOM 853 O GLY A 57 -13.214 1.067 7.066 1.00 0.58 O ATOM 0 H GLY A 57 -9.671 3.131 8.081 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -11.280 1.992 9.195 1.00 0.46 H new ATOM 0 HA3 GLY A 57 -12.509 3.028 8.496 1.00 0.46 H new ATOM 857 N VAL A 58 -11.021 0.652 6.755 1.00 0.32 N ATOM 858 CA VAL A 58 -11.228 -0.427 5.799 1.00 0.33 C ATOM 859 C VAL A 58 -10.531 -1.693 6.277 1.00 0.33 C ATOM 860 O VAL A 58 -10.023 -1.744 7.395 1.00 0.34 O ATOM 861 CB VAL A 58 -10.692 -0.061 4.389 1.00 0.35 C ATOM 862 CG1 VAL A 58 -11.354 1.201 3.866 1.00 0.45 C ATOM 863 CG2 VAL A 58 -9.173 0.100 4.404 1.00 0.30 C ATOM 0 H VAL A 58 -10.040 0.847 6.957 1.00 0.32 H new ATOM 0 HA VAL A 58 -12.303 -0.592 5.728 1.00 0.33 H new ATOM 0 HB VAL A 58 -10.941 -0.882 3.717 1.00 0.35 H new ATOM 0 HG11 VAL A 58 -10.961 1.435 2.877 1.00 0.45 H new ATOM 0 HG12 VAL A 58 -12.431 1.047 3.801 1.00 0.45 H new ATOM 0 HG13 VAL A 58 -11.146 2.029 4.544 1.00 0.45 H new ATOM 0 HG21 VAL A 58 -8.824 0.356 3.404 1.00 0.30 H new ATOM 0 HG22 VAL A 58 -8.898 0.894 5.098 1.00 0.30 H new ATOM 0 HG23 VAL A 58 -8.711 -0.835 4.721 1.00 0.30 H new ATOM 873 N SER A 59 -10.495 -2.703 5.425 1.00 0.39 N ATOM 874 CA SER A 59 -9.738 -3.905 5.706 1.00 0.49 C ATOM 875 C SER A 59 -9.345 -4.565 4.394 1.00 0.48 C ATOM 876 O SER A 59 -10.152 -4.648 3.464 1.00 0.51 O ATOM 877 CB SER A 59 -10.546 -4.868 6.581 1.00 0.65 C ATOM 878 OG SER A 59 -9.711 -5.882 7.116 1.00 1.62 O ATOM 0 H SER A 59 -10.984 -2.712 4.530 1.00 0.39 H new ATOM 0 HA SER A 59 -8.837 -3.640 6.259 1.00 0.49 H new ATOM 0 HB2 SER A 59 -11.022 -4.317 7.392 1.00 0.65 H new ATOM 0 HB3 SER A 59 -11.343 -5.320 5.991 1.00 0.65 H new ATOM 0 HG SER A 59 -8.779 -5.578 7.104 1.00 1.62 H new ATOM 884 N ILE A 60 -8.100 -4.992 4.310 1.00 0.46 N ATOM 885 CA ILE A 60 -7.597 -5.626 3.105 1.00 0.46 C ATOM 886 C ILE A 60 -7.744 -7.140 3.213 1.00 0.54 C ATOM 887 O ILE A 60 -7.184 -7.755 4.117 1.00 0.60 O ATOM 888 CB ILE A 60 -6.117 -5.256 2.853 1.00 0.44 C ATOM 889 CG1 ILE A 60 -5.963 -3.733 2.767 1.00 0.40 C ATOM 890 CG2 ILE A 60 -5.611 -5.919 1.579 1.00 0.46 C ATOM 891 CD1 ILE A 60 -4.529 -3.270 2.649 1.00 0.45 C ATOM 0 H ILE A 60 -7.416 -4.912 5.063 1.00 0.46 H new ATOM 0 HA ILE A 60 -8.185 -5.264 2.261 1.00 0.46 H new ATOM 0 HB ILE A 60 -5.517 -5.620 3.687 1.00 0.44 H new ATOM 0 HG12 ILE A 60 -6.525 -3.369 1.907 1.00 0.40 H new ATOM 0 HG13 ILE A 60 -6.409 -3.282 3.653 1.00 0.40 H new ATOM 0 HG21 ILE A 60 -4.568 -5.648 1.417 1.00 0.46 H new ATOM 0 HG22 ILE A 60 -5.694 -7.002 1.675 1.00 0.46 H new ATOM 0 HG23 ILE A 60 -6.209 -5.583 0.732 1.00 0.46 H new ATOM 0 HD11 ILE A 60 -4.501 -2.182 2.593 1.00 0.45 H new ATOM 0 HD12 ILE A 60 -3.966 -3.603 3.521 1.00 0.45 H new ATOM 0 HD13 ILE A 60 -4.084 -3.691 1.748 1.00 0.45 H new ATOM 903 N PRO A 61 -8.535 -7.746 2.310 1.00 0.59 N ATOM 904 CA PRO A 61 -8.761 -9.195 2.295 1.00 0.69 C ATOM 905 C PRO A 61 -7.457 -9.983 2.265 1.00 0.62 C ATOM 906 O PRO A 61 -6.604 -9.760 1.405 1.00 0.57 O ATOM 907 CB PRO A 61 -9.554 -9.421 1.005 1.00 0.81 C ATOM 908 CG PRO A 61 -10.224 -8.121 0.738 1.00 0.79 C ATOM 909 CD PRO A 61 -9.277 -7.062 1.237 1.00 0.62 C ATOM 0 HA PRO A 61 -9.279 -9.535 3.192 1.00 0.69 H new ATOM 0 HB2 PRO A 61 -8.898 -9.704 0.182 1.00 0.81 H new ATOM 0 HB3 PRO A 61 -10.282 -10.224 1.123 1.00 0.81 H new ATOM 0 HG2 PRO A 61 -10.425 -7.996 -0.326 1.00 0.79 H new ATOM 0 HG3 PRO A 61 -11.183 -8.062 1.253 1.00 0.79 H new ATOM 0 HD2 PRO A 61 -8.611 -6.714 0.447 1.00 0.62 H new ATOM 0 HD3 PRO A 61 -9.812 -6.189 1.611 1.00 0.62 H new ATOM 917 N ASP A 62 -7.331 -10.917 3.200 1.00 0.76 N ATOM 918 CA ASP A 62 -6.107 -11.694 3.390 1.00 0.82 C ATOM 919 C ASP A 62 -5.725 -12.493 2.143 1.00 0.67 C ATOM 920 O ASP A 62 -4.546 -12.656 1.842 1.00 0.77 O ATOM 921 CB ASP A 62 -6.258 -12.630 4.600 1.00 1.11 C ATOM 922 CG ASP A 62 -7.437 -13.592 4.501 1.00 1.39 C ATOM 923 OD1 ASP A 62 -8.331 -13.344 3.665 1.00 1.99 O ATOM 924 OD2 ASP A 62 -7.471 -14.607 5.228 1.00 1.96 O ATOM 0 H ASP A 62 -8.077 -11.160 3.852 1.00 0.76 H new ATOM 0 HA ASP A 62 -5.299 -10.987 3.576 1.00 0.82 H new ATOM 0 HB2 ASP A 62 -5.341 -13.207 4.716 1.00 1.11 H new ATOM 0 HB3 ASP A 62 -6.370 -12.026 5.501 1.00 1.11 H new ATOM 929 N ASP A 63 -6.720 -12.968 1.412 1.00 0.66 N ATOM 930 CA ASP A 63 -6.463 -13.732 0.195 1.00 0.71 C ATOM 931 C ASP A 63 -6.080 -12.801 -0.947 1.00 0.58 C ATOM 932 O ASP A 63 -5.109 -13.046 -1.659 1.00 0.62 O ATOM 933 CB ASP A 63 -7.695 -14.553 -0.200 1.00 0.96 C ATOM 934 CG ASP A 63 -7.446 -15.445 -1.406 1.00 1.67 C ATOM 935 OD1 ASP A 63 -7.438 -14.927 -2.540 1.00 2.44 O ATOM 936 OD2 ASP A 63 -7.246 -16.667 -1.229 1.00 2.03 O ATOM 0 H ASP A 63 -7.707 -12.841 1.635 1.00 0.66 H new ATOM 0 HA ASP A 63 -5.635 -14.413 0.393 1.00 0.71 H new ATOM 0 HB2 ASP A 63 -8.002 -15.169 0.645 1.00 0.96 H new ATOM 0 HB3 ASP A 63 -8.522 -13.877 -0.418 1.00 0.96 H new ATOM 941 N VAL A 64 -6.822 -11.712 -1.086 1.00 0.57 N ATOM 942 CA VAL A 64 -6.619 -10.781 -2.188 1.00 0.58 C ATOM 943 C VAL A 64 -5.316 -10.003 -2.000 1.00 0.53 C ATOM 944 O VAL A 64 -4.734 -9.510 -2.964 1.00 0.59 O ATOM 945 CB VAL A 64 -7.807 -9.799 -2.322 1.00 0.73 C ATOM 946 CG1 VAL A 64 -7.638 -8.891 -3.528 1.00 1.10 C ATOM 947 CG2 VAL A 64 -9.116 -10.562 -2.415 1.00 1.14 C ATOM 0 H VAL A 64 -7.573 -11.450 -0.447 1.00 0.57 H new ATOM 0 HA VAL A 64 -6.555 -11.365 -3.106 1.00 0.58 H new ATOM 0 HB VAL A 64 -7.826 -9.173 -1.430 1.00 0.73 H new ATOM 0 HG11 VAL A 64 -8.489 -8.213 -3.595 1.00 1.10 H new ATOM 0 HG12 VAL A 64 -6.720 -8.313 -3.422 1.00 1.10 H new ATOM 0 HG13 VAL A 64 -7.584 -9.495 -4.434 1.00 1.10 H new ATOM 0 HG21 VAL A 64 -9.942 -9.857 -2.509 1.00 1.14 H new ATOM 0 HG22 VAL A 64 -9.095 -11.215 -3.287 1.00 1.14 H new ATOM 0 HG23 VAL A 64 -9.252 -11.163 -1.516 1.00 1.14 H new ATOM 957 N ALA A 65 -4.847 -9.930 -0.758 1.00 0.52 N ATOM 958 CA ALA A 65 -3.576 -9.280 -0.449 1.00 0.58 C ATOM 959 C ALA A 65 -2.413 -10.001 -1.130 1.00 0.56 C ATOM 960 O ALA A 65 -1.362 -9.415 -1.373 1.00 0.68 O ATOM 961 CB ALA A 65 -3.362 -9.227 1.055 1.00 0.67 C ATOM 0 H ALA A 65 -5.330 -10.314 0.054 1.00 0.52 H new ATOM 0 HA ALA A 65 -3.612 -8.261 -0.833 1.00 0.58 H new ATOM 0 HB1 ALA A 65 -2.411 -8.740 1.270 1.00 0.67 H new ATOM 0 HB2 ALA A 65 -4.172 -8.663 1.518 1.00 0.67 H new ATOM 0 HB3 ALA A 65 -3.350 -10.240 1.457 1.00 0.67 H new ATOM 967 N GLY A 66 -2.619 -11.272 -1.444 1.00 0.50 N ATOM 968 CA GLY A 66 -1.600 -12.048 -2.131 1.00 0.56 C ATOM 969 C GLY A 66 -1.800 -12.051 -3.635 1.00 0.58 C ATOM 970 O GLY A 66 -1.005 -12.620 -4.378 1.00 0.77 O ATOM 0 H GLY A 66 -3.476 -11.784 -1.235 1.00 0.50 H new ATOM 0 HA2 GLY A 66 -0.616 -11.640 -1.898 1.00 0.56 H new ATOM 0 HA3 GLY A 66 -1.616 -13.073 -1.762 1.00 0.56 H new ATOM 974 N ARG A 67 -2.881 -11.424 -4.080 1.00 0.55 N ATOM 975 CA ARG A 67 -3.188 -11.347 -5.503 1.00 0.63 C ATOM 976 C ARG A 67 -2.696 -10.031 -6.090 1.00 0.58 C ATOM 977 O ARG A 67 -2.664 -9.856 -7.308 1.00 0.78 O ATOM 978 CB ARG A 67 -4.692 -11.496 -5.753 1.00 0.77 C ATOM 979 CG ARG A 67 -5.163 -12.931 -5.972 1.00 0.93 C ATOM 980 CD ARG A 67 -5.104 -13.774 -4.707 1.00 1.10 C ATOM 981 NE ARG A 67 -3.781 -14.359 -4.476 1.00 1.82 N ATOM 982 CZ ARG A 67 -3.540 -15.320 -3.579 1.00 2.63 C ATOM 983 NH1 ARG A 67 -4.525 -15.776 -2.807 1.00 2.86 N ATOM 984 NH2 ARG A 67 -2.319 -15.830 -3.456 1.00 3.63 N ATOM 0 H ARG A 67 -3.560 -10.961 -3.476 1.00 0.55 H new ATOM 0 HA ARG A 67 -2.671 -12.171 -5.996 1.00 0.63 H new ATOM 0 HB2 ARG A 67 -5.231 -11.077 -4.903 1.00 0.77 H new ATOM 0 HB3 ARG A 67 -4.962 -10.902 -6.626 1.00 0.77 H new ATOM 0 HG2 ARG A 67 -6.186 -12.919 -6.347 1.00 0.93 H new ATOM 0 HG3 ARG A 67 -4.547 -13.397 -6.742 1.00 0.93 H new ATOM 0 HD2 ARG A 67 -5.378 -13.157 -3.851 1.00 1.10 H new ATOM 0 HD3 ARG A 67 -5.843 -14.573 -4.773 1.00 1.10 H new ATOM 0 HE ARG A 67 -2.999 -14.013 -5.032 1.00 1.82 H new ATOM 0 HH11 ARG A 67 -5.465 -15.392 -2.900 1.00 2.86 H new ATOM 0 HH12 ARG A 67 -4.339 -16.509 -2.123 1.00 2.86 H new ATOM 0 HH21 ARG A 67 -1.562 -15.488 -4.047 1.00 3.63 H new ATOM 0 HH22 ARG A 67 -2.139 -16.563 -2.770 1.00 3.63 H new ATOM 998 N VAL A 68 -2.319 -9.103 -5.222 1.00 0.50 N ATOM 999 CA VAL A 68 -1.792 -7.822 -5.670 1.00 0.48 C ATOM 1000 C VAL A 68 -0.282 -7.917 -5.833 1.00 0.54 C ATOM 1001 O VAL A 68 0.354 -8.801 -5.256 1.00 0.95 O ATOM 1002 CB VAL A 68 -2.138 -6.670 -4.697 1.00 0.47 C ATOM 1003 CG1 VAL A 68 -3.647 -6.533 -4.550 1.00 0.90 C ATOM 1004 CG2 VAL A 68 -1.480 -6.880 -3.340 1.00 0.89 C ATOM 0 H VAL A 68 -2.368 -9.212 -4.209 1.00 0.50 H new ATOM 0 HA VAL A 68 -2.261 -7.594 -6.627 1.00 0.48 H new ATOM 0 HB VAL A 68 -1.746 -5.744 -5.116 1.00 0.47 H new ATOM 0 HG11 VAL A 68 -3.873 -5.718 -3.862 1.00 0.90 H new ATOM 0 HG12 VAL A 68 -4.089 -6.320 -5.523 1.00 0.90 H new ATOM 0 HG13 VAL A 68 -4.060 -7.463 -4.159 1.00 0.90 H new ATOM 0 HG21 VAL A 68 -1.741 -6.055 -2.677 1.00 0.89 H new ATOM 0 HG22 VAL A 68 -1.830 -7.817 -2.907 1.00 0.89 H new ATOM 0 HG23 VAL A 68 -0.398 -6.918 -3.463 1.00 0.89 H new ATOM 1014 N ASP A 69 0.286 -7.019 -6.620 1.00 0.38 N ATOM 1015 CA ASP A 69 1.714 -7.052 -6.906 1.00 0.43 C ATOM 1016 C ASP A 69 2.286 -5.641 -6.983 1.00 0.34 C ATOM 1017 O ASP A 69 3.320 -5.339 -6.381 1.00 0.41 O ATOM 1018 CB ASP A 69 1.944 -7.805 -8.219 1.00 0.65 C ATOM 1019 CG ASP A 69 3.370 -7.745 -8.717 1.00 0.97 C ATOM 1020 OD1 ASP A 69 4.298 -8.046 -7.937 1.00 1.75 O ATOM 1021 OD2 ASP A 69 3.563 -7.408 -9.907 1.00 1.65 O ATOM 0 H ASP A 69 -0.218 -6.257 -7.073 1.00 0.38 H new ATOM 0 HA ASP A 69 2.230 -7.570 -6.098 1.00 0.43 H new ATOM 0 HB2 ASP A 69 1.661 -8.849 -8.083 1.00 0.65 H new ATOM 0 HB3 ASP A 69 1.285 -7.393 -8.983 1.00 0.65 H new ATOM 1026 N THR A 70 1.599 -4.774 -7.714 1.00 0.34 N ATOM 1027 CA THR A 70 2.018 -3.389 -7.857 1.00 0.31 C ATOM 1028 C THR A 70 1.164 -2.467 -6.988 1.00 0.28 C ATOM 1029 O THR A 70 -0.004 -2.764 -6.713 1.00 0.28 O ATOM 1030 CB THR A 70 1.939 -2.932 -9.327 1.00 0.39 C ATOM 1031 OG1 THR A 70 0.619 -3.151 -9.840 1.00 0.50 O ATOM 1032 CG2 THR A 70 2.950 -3.685 -10.174 1.00 0.44 C ATOM 0 H THR A 70 0.745 -5.008 -8.219 1.00 0.34 H new ATOM 0 HA THR A 70 3.055 -3.328 -7.526 1.00 0.31 H new ATOM 0 HB THR A 70 2.169 -1.867 -9.370 1.00 0.39 H new ATOM 0 HG1 THR A 70 0.350 -4.077 -9.667 1.00 0.50 H new ATOM 0 HG21 THR A 70 2.880 -3.349 -11.209 1.00 0.44 H new ATOM 0 HG22 THR A 70 3.955 -3.493 -9.798 1.00 0.44 H new ATOM 0 HG23 THR A 70 2.742 -4.754 -10.124 1.00 0.44 H new ATOM 1040 N PRO A 71 1.746 -1.344 -6.521 1.00 0.29 N ATOM 1041 CA PRO A 71 1.028 -0.338 -5.728 1.00 0.29 C ATOM 1042 C PRO A 71 -0.215 0.180 -6.440 1.00 0.27 C ATOM 1043 O PRO A 71 -1.204 0.532 -5.797 1.00 0.28 O ATOM 1044 CB PRO A 71 2.050 0.785 -5.561 1.00 0.34 C ATOM 1045 CG PRO A 71 3.367 0.109 -5.694 1.00 0.38 C ATOM 1046 CD PRO A 71 3.161 -0.985 -6.702 1.00 0.35 C ATOM 0 HA PRO A 71 0.669 -0.748 -4.784 1.00 0.29 H new ATOM 0 HB2 PRO A 71 1.921 1.556 -6.320 1.00 0.34 H new ATOM 0 HB3 PRO A 71 1.950 1.273 -4.591 1.00 0.34 H new ATOM 0 HG2 PRO A 71 4.134 0.808 -6.026 1.00 0.38 H new ATOM 0 HG3 PRO A 71 3.698 -0.297 -4.738 1.00 0.38 H new ATOM 0 HD2 PRO A 71 3.363 -0.641 -7.717 1.00 0.35 H new ATOM 0 HD3 PRO A 71 3.819 -1.834 -6.516 1.00 0.35 H new ATOM 1054 N ARG A 72 -0.144 0.242 -7.767 1.00 0.32 N ATOM 1055 CA ARG A 72 -1.285 0.639 -8.584 1.00 0.37 C ATOM 1056 C ARG A 72 -2.505 -0.215 -8.249 1.00 0.35 C ATOM 1057 O ARG A 72 -3.569 0.307 -7.931 1.00 0.38 O ATOM 1058 CB ARG A 72 -0.953 0.489 -10.065 1.00 0.49 C ATOM 1059 CG ARG A 72 -2.012 1.068 -10.994 1.00 0.83 C ATOM 1060 CD ARG A 72 -2.073 2.590 -10.909 1.00 1.15 C ATOM 1061 NE ARG A 72 -0.930 3.219 -11.580 1.00 1.76 N ATOM 1062 CZ ARG A 72 -0.784 4.536 -11.770 1.00 2.72 C ATOM 1063 NH1 ARG A 72 -1.712 5.391 -11.344 1.00 3.22 N ATOM 1064 NH2 ARG A 72 0.290 4.998 -12.406 1.00 3.56 N ATOM 0 H ARG A 72 0.697 0.021 -8.301 1.00 0.32 H new ATOM 0 HA ARG A 72 -1.510 1.684 -8.369 1.00 0.37 H new ATOM 0 HB2 ARG A 72 -0.000 0.979 -10.266 1.00 0.49 H new ATOM 0 HB3 ARG A 72 -0.822 -0.569 -10.293 1.00 0.49 H new ATOM 0 HG2 ARG A 72 -1.797 0.770 -12.020 1.00 0.83 H new ATOM 0 HG3 ARG A 72 -2.986 0.651 -10.739 1.00 0.83 H new ATOM 0 HD2 ARG A 72 -3.000 2.943 -11.362 1.00 1.15 H new ATOM 0 HD3 ARG A 72 -2.093 2.895 -9.863 1.00 1.15 H new ATOM 0 HE ARG A 72 -0.192 2.607 -11.928 1.00 1.76 H new ATOM 0 HH11 ARG A 72 -2.545 5.044 -10.867 1.00 3.22 H new ATOM 0 HH12 ARG A 72 -1.590 6.392 -11.494 1.00 3.22 H new ATOM 0 HH21 ARG A 72 0.999 4.349 -12.747 1.00 3.56 H new ATOM 0 HH22 ARG A 72 0.404 6.001 -12.552 1.00 3.56 H new ATOM 1078 N GLU A 73 -2.321 -1.534 -8.290 1.00 0.36 N ATOM 1079 CA GLU A 73 -3.402 -2.481 -8.027 1.00 0.39 C ATOM 1080 C GLU A 73 -3.947 -2.295 -6.617 1.00 0.36 C ATOM 1081 O GLU A 73 -5.155 -2.356 -6.396 1.00 0.38 O ATOM 1082 CB GLU A 73 -2.900 -3.917 -8.183 1.00 0.47 C ATOM 1083 CG GLU A 73 -2.391 -4.246 -9.571 1.00 0.56 C ATOM 1084 CD GLU A 73 -1.656 -5.565 -9.590 1.00 1.62 C ATOM 1085 OE1 GLU A 73 -0.508 -5.603 -9.107 1.00 2.43 O ATOM 1086 OE2 GLU A 73 -2.224 -6.567 -10.071 1.00 1.91 O ATOM 0 H GLU A 73 -1.426 -1.973 -8.505 1.00 0.36 H new ATOM 0 HA GLU A 73 -4.197 -2.292 -8.748 1.00 0.39 H new ATOM 0 HB2 GLU A 73 -2.100 -4.091 -7.463 1.00 0.47 H new ATOM 0 HB3 GLU A 73 -3.709 -4.603 -7.932 1.00 0.47 H new ATOM 0 HG2 GLU A 73 -3.228 -4.284 -10.268 1.00 0.56 H new ATOM 0 HG3 GLU A 73 -1.727 -3.453 -9.914 1.00 0.56 H new ATOM 1093 N LEU A 74 -3.047 -2.059 -5.675 1.00 0.33 N ATOM 1094 CA LEU A 74 -3.417 -1.872 -4.278 1.00 0.34 C ATOM 1095 C LEU A 74 -4.308 -0.637 -4.128 1.00 0.33 C ATOM 1096 O LEU A 74 -5.369 -0.694 -3.500 1.00 0.36 O ATOM 1097 CB LEU A 74 -2.139 -1.752 -3.427 1.00 0.34 C ATOM 1098 CG LEU A 74 -2.290 -2.041 -1.930 1.00 0.45 C ATOM 1099 CD1 LEU A 74 -3.003 -0.906 -1.219 1.00 1.22 C ATOM 1100 CD2 LEU A 74 -3.021 -3.360 -1.715 1.00 0.98 C ATOM 0 H LEU A 74 -2.045 -1.992 -5.854 1.00 0.33 H new ATOM 0 HA LEU A 74 -3.987 -2.732 -3.928 1.00 0.34 H new ATOM 0 HB2 LEU A 74 -1.392 -2.434 -3.833 1.00 0.34 H new ATOM 0 HB3 LEU A 74 -1.745 -0.742 -3.542 1.00 0.34 H new ATOM 0 HG LEU A 74 -1.292 -2.124 -1.499 1.00 0.45 H new ATOM 0 HD11 LEU A 74 -3.095 -1.141 -0.159 1.00 1.22 H new ATOM 0 HD12 LEU A 74 -2.431 0.014 -1.338 1.00 1.22 H new ATOM 0 HD13 LEU A 74 -3.996 -0.774 -1.648 1.00 1.22 H new ATOM 0 HD21 LEU A 74 -3.120 -3.551 -0.646 1.00 0.98 H new ATOM 0 HD22 LEU A 74 -4.011 -3.305 -2.167 1.00 0.98 H new ATOM 0 HD23 LEU A 74 -2.455 -4.169 -2.177 1.00 0.98 H new ATOM 1112 N LEU A 75 -3.874 0.468 -4.727 1.00 0.31 N ATOM 1113 CA LEU A 75 -4.637 1.708 -4.702 1.00 0.33 C ATOM 1114 C LEU A 75 -5.996 1.499 -5.374 1.00 0.35 C ATOM 1115 O LEU A 75 -7.040 1.811 -4.789 1.00 0.37 O ATOM 1116 CB LEU A 75 -3.839 2.820 -5.400 1.00 0.35 C ATOM 1117 CG LEU A 75 -4.244 4.261 -5.059 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -3.136 5.222 -5.466 1.00 1.12 C ATOM 1119 CD2 LEU A 75 -5.542 4.647 -5.754 1.00 0.91 C ATOM 0 H LEU A 75 -2.993 0.528 -5.238 1.00 0.31 H new ATOM 0 HA LEU A 75 -4.813 2.008 -3.669 1.00 0.33 H new ATOM 0 HB2 LEU A 75 -2.785 2.693 -5.152 1.00 0.35 H new ATOM 0 HB3 LEU A 75 -3.932 2.684 -6.477 1.00 0.35 H new ATOM 0 HG LEU A 75 -4.402 4.322 -3.982 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -3.431 6.242 -5.221 1.00 1.12 H new ATOM 0 HD12 LEU A 75 -2.221 4.970 -4.930 1.00 1.12 H new ATOM 0 HD13 LEU A 75 -2.962 5.143 -6.539 1.00 1.12 H new ATOM 0 HD21 LEU A 75 -5.803 5.673 -5.493 1.00 0.91 H new ATOM 0 HD22 LEU A 75 -5.414 4.568 -6.834 1.00 0.91 H new ATOM 0 HD23 LEU A 75 -6.340 3.977 -5.433 1.00 0.91 H new ATOM 1131 N ASP A 76 -5.975 0.943 -6.591 1.00 0.39 N ATOM 1132 CA ASP A 76 -7.198 0.689 -7.355 1.00 0.44 C ATOM 1133 C ASP A 76 -8.178 -0.177 -6.572 1.00 0.40 C ATOM 1134 O ASP A 76 -9.378 0.085 -6.565 1.00 0.43 O ATOM 1135 CB ASP A 76 -6.881 -0.011 -8.683 1.00 0.55 C ATOM 1136 CG ASP A 76 -6.322 0.914 -9.749 1.00 0.93 C ATOM 1137 OD1 ASP A 76 -7.004 1.897 -10.103 1.00 1.16 O ATOM 1138 OD2 ASP A 76 -5.177 0.694 -10.198 1.00 1.43 O ATOM 0 H ASP A 76 -5.119 0.660 -7.068 1.00 0.39 H new ATOM 0 HA ASP A 76 -7.653 1.660 -7.549 1.00 0.44 H new ATOM 0 HB2 ASP A 76 -6.164 -0.811 -8.498 1.00 0.55 H new ATOM 0 HB3 ASP A 76 -7.790 -0.478 -9.062 1.00 0.55 H new ATOM 1143 N LEU A 77 -7.651 -1.200 -5.907 1.00 0.37 N ATOM 1144 CA LEU A 77 -8.470 -2.150 -5.164 1.00 0.38 C ATOM 1145 C LEU A 77 -9.238 -1.464 -4.041 1.00 0.34 C ATOM 1146 O LEU A 77 -10.460 -1.576 -3.955 1.00 0.39 O ATOM 1147 CB LEU A 77 -7.585 -3.257 -4.578 1.00 0.46 C ATOM 1148 CG LEU A 77 -8.314 -4.310 -3.740 1.00 0.84 C ATOM 1149 CD1 LEU A 77 -9.264 -5.122 -4.608 1.00 1.29 C ATOM 1150 CD2 LEU A 77 -7.314 -5.221 -3.036 1.00 1.66 C ATOM 0 H LEU A 77 -6.650 -1.393 -5.868 1.00 0.37 H new ATOM 0 HA LEU A 77 -9.192 -2.582 -5.857 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -7.073 -3.761 -5.398 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -6.816 -2.794 -3.959 1.00 0.46 H new ATOM 0 HG LEU A 77 -8.902 -3.797 -2.979 1.00 0.84 H new ATOM 0 HD11 LEU A 77 -9.773 -5.865 -3.994 1.00 1.29 H new ATOM 0 HD12 LEU A 77 -10.001 -4.458 -5.060 1.00 1.29 H new ATOM 0 HD13 LEU A 77 -8.699 -5.625 -5.393 1.00 1.29 H new ATOM 0 HD21 LEU A 77 -7.851 -5.963 -2.445 1.00 1.66 H new ATOM 0 HD22 LEU A 77 -6.697 -5.726 -3.779 1.00 1.66 H new ATOM 0 HD23 LEU A 77 -6.679 -4.626 -2.380 1.00 1.66 H new ATOM 1162 N ILE A 78 -8.519 -0.749 -3.187 1.00 0.31 N ATOM 1163 CA ILE A 78 -9.136 -0.117 -2.032 1.00 0.31 C ATOM 1164 C ILE A 78 -10.063 1.020 -2.459 1.00 0.34 C ATOM 1165 O ILE A 78 -11.096 1.257 -1.832 1.00 0.41 O ATOM 1166 CB ILE A 78 -8.077 0.387 -1.025 1.00 0.33 C ATOM 1167 CG1 ILE A 78 -7.209 -0.789 -0.561 1.00 0.34 C ATOM 1168 CG2 ILE A 78 -8.746 1.063 0.169 1.00 0.38 C ATOM 1169 CD1 ILE A 78 -6.195 -0.428 0.502 1.00 0.40 C ATOM 0 H ILE A 78 -7.515 -0.593 -3.272 1.00 0.31 H new ATOM 0 HA ILE A 78 -9.736 -0.875 -1.528 1.00 0.31 H new ATOM 0 HB ILE A 78 -7.444 1.125 -1.517 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -7.858 -1.576 -0.176 1.00 0.34 H new ATOM 0 HG13 ILE A 78 -6.684 -1.201 -1.423 1.00 0.34 H new ATOM 0 HG21 ILE A 78 -7.983 1.410 0.865 1.00 0.38 H new ATOM 0 HG22 ILE A 78 -9.335 1.912 -0.177 1.00 0.38 H new ATOM 0 HG23 ILE A 78 -9.399 0.350 0.672 1.00 0.38 H new ATOM 0 HD11 ILE A 78 -5.623 -1.315 0.775 1.00 0.40 H new ATOM 0 HD12 ILE A 78 -5.520 0.336 0.116 1.00 0.40 H new ATOM 0 HD13 ILE A 78 -6.711 -0.045 1.382 1.00 0.40 H new ATOM 1181 N ASN A 79 -9.711 1.705 -3.544 1.00 0.36 N ATOM 1182 CA ASN A 79 -10.575 2.755 -4.081 1.00 0.44 C ATOM 1183 C ASN A 79 -11.847 2.147 -4.657 1.00 0.44 C ATOM 1184 O ASN A 79 -12.947 2.641 -4.414 1.00 0.49 O ATOM 1185 CB ASN A 79 -9.867 3.578 -5.167 1.00 0.53 C ATOM 1186 CG ASN A 79 -8.971 4.674 -4.609 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.299 4.412 -3.498 1.00 1.67 O flip ATOM 1188 ND2 ASN A 79 -8.866 5.753 -5.192 1.00 0.78 N flip ATOM 0 H ASN A 79 -8.846 1.556 -4.063 1.00 0.36 H new ATOM 0 HA ASN A 79 -10.824 3.423 -3.256 1.00 0.44 H new ATOM 0 HB2 ASN A 79 -9.268 2.910 -5.786 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.617 4.028 -5.817 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -9.397 5.925 -6.046 1.00 0.78 H new ATOM 0 HD22 ASN A 79 -8.248 6.475 -4.821 1.00 0.78 H new ATOM 1195 N GLY A 80 -11.690 1.060 -5.407 1.00 0.43 N ATOM 1196 CA GLY A 80 -12.827 0.396 -6.015 1.00 0.47 C ATOM 1197 C GLY A 80 -13.782 -0.181 -4.989 1.00 0.48 C ATOM 1198 O GLY A 80 -14.995 -0.194 -5.200 1.00 0.54 O ATOM 0 H GLY A 80 -10.789 0.626 -5.605 1.00 0.43 H new ATOM 0 HA2 GLY A 80 -13.363 1.105 -6.646 1.00 0.47 H new ATOM 0 HA3 GLY A 80 -12.471 -0.403 -6.665 1.00 0.47 H new ATOM 1202 N ALA A 81 -13.235 -0.636 -3.867 1.00 0.49 N ATOM 1203 CA ALA A 81 -14.043 -1.195 -2.794 1.00 0.56 C ATOM 1204 C ALA A 81 -14.871 -0.104 -2.123 1.00 0.61 C ATOM 1205 O ALA A 81 -16.036 -0.315 -1.784 1.00 0.73 O ATOM 1206 CB ALA A 81 -13.154 -1.897 -1.770 1.00 0.60 C ATOM 0 H ALA A 81 -12.233 -0.628 -3.679 1.00 0.49 H new ATOM 0 HA ALA A 81 -14.725 -1.929 -3.222 1.00 0.56 H new ATOM 0 HB1 ALA A 81 -13.773 -2.310 -0.973 1.00 0.60 H new ATOM 0 HB2 ALA A 81 -12.604 -2.702 -2.257 1.00 0.60 H new ATOM 0 HB3 ALA A 81 -12.450 -1.180 -1.348 1.00 0.60 H new ATOM 1212 N LEU A 82 -14.264 1.068 -1.952 1.00 0.57 N ATOM 1213 CA LEU A 82 -14.939 2.198 -1.325 1.00 0.64 C ATOM 1214 C LEU A 82 -15.964 2.827 -2.262 1.00 0.70 C ATOM 1215 O LEU A 82 -17.042 3.227 -1.833 1.00 0.87 O ATOM 1216 CB LEU A 82 -13.914 3.248 -0.890 1.00 0.64 C ATOM 1217 CG LEU A 82 -12.998 2.826 0.260 1.00 0.52 C ATOM 1218 CD1 LEU A 82 -11.978 3.913 0.560 1.00 0.83 C ATOM 1219 CD2 LEU A 82 -13.816 2.512 1.502 1.00 0.85 C ATOM 0 H LEU A 82 -13.304 1.259 -2.240 1.00 0.57 H new ATOM 0 HA LEU A 82 -15.469 1.825 -0.449 1.00 0.64 H new ATOM 0 HB2 LEU A 82 -13.296 3.507 -1.750 1.00 0.64 H new ATOM 0 HB3 LEU A 82 -14.446 4.153 -0.596 1.00 0.64 H new ATOM 0 HG LEU A 82 -12.463 1.926 -0.041 1.00 0.52 H new ATOM 0 HD11 LEU A 82 -11.336 3.593 1.381 1.00 0.83 H new ATOM 0 HD12 LEU A 82 -11.370 4.096 -0.326 1.00 0.83 H new ATOM 0 HD13 LEU A 82 -12.496 4.830 0.840 1.00 0.83 H new ATOM 0 HD21 LEU A 82 -13.149 2.213 2.311 1.00 0.85 H new ATOM 0 HD22 LEU A 82 -14.377 3.397 1.802 1.00 0.85 H new ATOM 0 HD23 LEU A 82 -14.510 1.700 1.285 1.00 0.85 H new ATOM 1231 N ALA A 83 -15.625 2.890 -3.545 1.00 0.63 N ATOM 1232 CA ALA A 83 -16.494 3.498 -4.552 1.00 0.71 C ATOM 1233 C ALA A 83 -17.776 2.693 -4.763 1.00 0.85 C ATOM 1234 O ALA A 83 -18.680 3.124 -5.477 1.00 1.05 O ATOM 1235 CB ALA A 83 -15.742 3.640 -5.865 1.00 0.70 C ATOM 0 H ALA A 83 -14.748 2.525 -3.916 1.00 0.63 H new ATOM 0 HA ALA A 83 -16.784 4.484 -4.188 1.00 0.71 H new ATOM 0 HB1 ALA A 83 -16.395 4.093 -6.611 1.00 0.70 H new ATOM 0 HB2 ALA A 83 -14.867 4.272 -5.716 1.00 0.70 H new ATOM 0 HB3 ALA A 83 -15.425 2.656 -6.211 1.00 0.70 H new ATOM 1241 N GLU A 84 -17.843 1.526 -4.146 1.00 0.89 N ATOM 1242 CA GLU A 84 -18.989 0.645 -4.296 1.00 1.11 C ATOM 1243 C GLU A 84 -20.059 0.977 -3.256 1.00 1.29 C ATOM 1244 O GLU A 84 -21.189 0.486 -3.325 1.00 1.58 O ATOM 1245 CB GLU A 84 -18.531 -0.808 -4.167 1.00 1.25 C ATOM 1246 CG GLU A 84 -19.609 -1.837 -4.464 1.00 1.81 C ATOM 1247 CD GLU A 84 -19.052 -3.239 -4.499 1.00 2.11 C ATOM 1248 OE1 GLU A 84 -18.772 -3.796 -3.420 1.00 2.67 O ATOM 1249 OE2 GLU A 84 -18.913 -3.802 -5.603 1.00 2.39 O ATOM 0 H GLU A 84 -17.113 1.165 -3.533 1.00 0.89 H new ATOM 0 HA GLU A 84 -19.430 0.789 -5.282 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -17.693 -0.973 -4.844 1.00 1.25 H new ATOM 0 HB3 GLU A 84 -18.160 -0.970 -3.155 1.00 1.25 H new ATOM 0 HG2 GLU A 84 -20.389 -1.775 -3.706 1.00 1.81 H new ATOM 0 HG3 GLU A 84 -20.076 -1.608 -5.422 1.00 1.81 H new ATOM 1256 N ALA A 85 -19.702 1.829 -2.307 1.00 1.27 N ATOM 1257 CA ALA A 85 -20.619 2.223 -1.250 1.00 1.57 C ATOM 1258 C ALA A 85 -20.881 3.720 -1.298 1.00 1.83 C ATOM 1259 O ALA A 85 -20.114 4.466 -1.910 1.00 2.45 O ATOM 1260 CB ALA A 85 -20.066 1.819 0.108 1.00 1.74 C ATOM 0 H ALA A 85 -18.780 2.262 -2.248 1.00 1.27 H new ATOM 0 HA ALA A 85 -21.566 1.707 -1.405 1.00 1.57 H new ATOM 0 HB1 ALA A 85 -20.764 2.121 0.889 1.00 1.74 H new ATOM 0 HB2 ALA A 85 -19.932 0.738 0.139 1.00 1.74 H new ATOM 0 HB3 ALA A 85 -19.106 2.309 0.270 1.00 1.74 H new ATOM 1266 N ALA A 86 -21.967 4.141 -0.648 1.00 2.09 N ATOM 1267 CA ALA A 86 -22.367 5.547 -0.593 1.00 2.63 C ATOM 1268 C ALA A 86 -22.545 6.131 -1.990 1.00 3.28 C ATOM 1269 O ALA A 86 -23.571 5.822 -2.632 1.00 3.73 O ATOM 1270 CB ALA A 86 -21.356 6.360 0.202 1.00 3.12 C ATOM 1271 OXT ALA A 86 -21.679 6.913 -2.435 1.00 3.82 O ATOM 0 H ALA A 86 -22.595 3.515 -0.144 1.00 2.09 H new ATOM 0 HA ALA A 86 -23.331 5.598 -0.087 1.00 2.63 H new ATOM 0 HB1 ALA A 86 -21.671 7.403 0.232 1.00 3.12 H new ATOM 0 HB2 ALA A 86 -21.294 5.970 1.218 1.00 3.12 H new ATOM 0 HB3 ALA A 86 -20.378 6.290 -0.274 1.00 3.12 H new TER 1277 ALA A 86 HETATM 1278 P24 SXO A 87 8.184 -13.466 3.819 1.00 1.12 P HETATM 1279 O26 SXO A 87 9.503 -13.695 4.608 1.00 1.48 O HETATM 1280 O23 SXO A 87 8.029 -14.133 2.429 1.00 1.45 O HETATM 1281 O27 SXO A 87 6.997 -13.968 4.702 1.00 1.11 O HETATM 1282 C28 SXO A 87 6.808 -13.375 6.027 1.00 1.02 C HETATM 1283 C29 SXO A 87 5.556 -13.943 6.705 1.00 1.15 C HETATM 1284 C30 SXO A 87 5.272 -13.049 7.901 1.00 1.14 C HETATM 1285 C31 SXO A 87 4.373 -13.912 5.733 1.00 1.22 C HETATM 1286 C32 SXO A 87 5.813 -15.416 7.177 1.00 1.49 C HETATM 1287 O33 SXO A 87 6.510 -16.158 6.173 1.00 1.65 O HETATM 1288 C34 SXO A 87 4.506 -16.150 7.494 1.00 1.70 C HETATM 1289 O35 SXO A 87 4.235 -17.199 6.907 1.00 1.95 O HETATM 1290 N36 SXO A 87 3.713 -15.606 8.401 1.00 1.69 N HETATM 1291 C37 SXO A 87 2.428 -16.173 8.818 1.00 1.95 C HETATM 1292 C38 SXO A 87 1.277 -15.689 7.945 1.00 1.97 C HETATM 1293 C39 SXO A 87 1.193 -14.177 7.867 1.00 1.75 C HETATM 1294 O40 SXO A 87 1.673 -13.456 8.743 1.00 2.21 O HETATM 1295 N41 SXO A 87 0.578 -13.716 6.784 1.00 1.79 N HETATM 1296 C42 SXO A 87 0.395 -12.300 6.493 1.00 1.94 C HETATM 1297 C43 SXO A 87 0.091 -12.067 5.023 1.00 1.99 C HETATM 1298 S1 SXO A 87 0.232 -10.391 4.625 1.00 1.96 S HETATM 1299 C1 SXO A 87 -0.106 -10.533 2.924 1.00 1.93 C HETATM 1300 O1 SXO A 87 -0.640 -11.518 2.405 1.00 2.52 O HETATM 1301 C2 SXO A 87 0.332 -9.348 2.079 1.00 2.08 C HETATM 1302 C3 SXO A 87 -0.287 -8.025 2.516 1.00 1.81 C HETATM 1303 C4 SXO A 87 -0.002 -6.923 1.502 1.00 1.94 C HETATM 1304 C5 SXO A 87 -0.526 -5.571 1.962 1.00 1.78 C HETATM 1305 C6 SXO A 87 -0.357 -4.516 0.875 1.00 1.64 C HETATM 1306 C7 SXO A 87 -0.765 -3.133 1.358 1.00 1.79 C HETATM 1307 C8 SXO A 87 0.210 -2.624 2.398 1.00 1.84 C HETATM 0 HO33 SXO A 87 6.562 -15.627 5.351 1.00 1.65 H new HETATM 0 HN41 SXO A 87 0.212 -14.394 6.116 1.00 1.79 H new HETATM 0 HN36 SXO A 87 4.015 -14.736 8.839 1.00 1.69 H new HETATM 0 H43A SXO A 87 0.777 -12.650 4.408 1.00 1.99 H new HETATM 0 H42A SXO A 87 -0.419 -11.905 7.101 1.00 1.94 H new HETATM 0 H38A SXO A 87 1.394 -16.094 6.940 1.00 1.97 H new HETATM 0 H37A SXO A 87 2.482 -17.261 8.776 1.00 1.95 H new HETATM 0 H31B SXO A 87 4.180 -12.884 5.428 1.00 1.22 H new HETATM 0 H31A SXO A 87 4.608 -14.513 4.854 1.00 1.22 H new HETATM 0 H30B SXO A 87 6.125 -13.067 8.579 1.00 1.14 H new HETATM 0 H30A SXO A 87 5.101 -12.028 7.560 1.00 1.14 H new HETATM 0 H28A SXO A 87 7.683 -13.572 6.646 1.00 1.02 H new HETATM 0 H8B SXO A 87 0.223 -3.306 3.249 1.00 1.84 H new HETATM 0 H8A SXO A 87 1.208 -2.566 1.964 1.00 1.84 H new HETATM 0 H8 SXO A 87 -0.098 -1.633 2.732 1.00 1.84 H new HETATM 0 H7A SXO A 87 -0.799 -2.443 0.515 1.00 1.79 H new HETATM 0 H7 SXO A 87 -1.769 -3.171 1.780 1.00 1.79 H new HETATM 0 H6A SXO A 87 0.683 -4.494 0.549 1.00 1.64 H new HETATM 0 H6 SXO A 87 -0.958 -4.789 0.007 1.00 1.64 H new HETATM 0 H5A SXO A 87 -1.580 -5.658 2.228 1.00 1.78 H new HETATM 0 H5 SXO A 87 0.005 -5.259 2.861 1.00 1.78 H new HETATM 0 H4A SXO A 87 1.073 -6.856 1.333 1.00 1.94 H new HETATM 0 H43 SXO A 87 -0.916 -12.416 4.796 1.00 1.99 H new HETATM 0 H42 SXO A 87 1.295 -11.751 6.771 1.00 1.94 H new HETATM 0 H4 SXO A 87 -0.459 -7.183 0.547 1.00 1.94 H new HETATM 0 H3A SXO A 87 -1.364 -8.145 2.634 1.00 1.81 H new HETATM 0 H38 SXO A 87 0.339 -16.080 8.339 1.00 1.97 H new HETATM 0 H37 SXO A 87 2.233 -15.903 9.856 1.00 1.95 H new HETATM 0 H32 SXO A 87 6.415 -15.349 8.083 1.00 1.49 H new HETATM 0 H31 SXO A 87 3.488 -14.318 6.224 1.00 1.22 H new HETATM 0 H30 SXO A 87 4.386 -13.410 8.423 1.00 1.14 H new HETATM 0 H3 SXO A 87 0.110 -7.739 3.490 1.00 1.81 H new HETATM 0 H2A SXO A 87 1.418 -9.263 2.122 1.00 2.08 H new HETATM 0 H28 SXO A 87 6.718 -12.292 5.936 1.00 1.02 H new HETATM 0 H2 SXO A 87 0.068 -9.537 1.038 1.00 2.08 H new