USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 135:sc= 0.558 (180deg=0.0132) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -172:sc= -0.0356 (180deg=-0.149) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 1.22 (180deg=1.07) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc=-0.000722 (180deg=-0.0875) USER MOD Single : A 18 HIS : no HD1:sc=-0.00551 X(o=-0.0055,f=-0.0095) USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= 2.31 (180deg=1.8) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -167:sc= -0.0335 (180deg=-0.265) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 1.27 (180deg=1.15) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 22:sc= 0.0868 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 5.613 -12.352 0.185 1.00 0.00 N ATOM 2 CA ASP A 1 6.816 -11.517 0.132 1.00 0.00 C ATOM 3 C ASP A 1 6.389 -10.098 0.335 1.00 0.00 C ATOM 4 O ASP A 1 5.191 -9.833 0.454 1.00 0.00 O ATOM 5 CB ASP A 1 7.520 -11.662 -1.229 1.00 0.00 C ATOM 6 CG ASP A 1 7.967 -13.073 -1.512 1.00 0.00 C ATOM 7 OD1 ASP A 1 7.104 -13.938 -1.758 1.00 0.00 O ATOM 8 OD2 ASP A 1 9.181 -13.349 -1.510 1.00 0.00 O ATOM 0 H1 ASP A 1 5.634 -13.041 -0.594 1.00 0.00 H new ATOM 0 H2 ASP A 1 5.581 -12.857 1.094 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.769 -11.751 0.093 1.00 0.00 H new ATOM 0 HA ASP A 1 7.520 -11.826 0.905 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.843 -11.336 -2.019 1.00 0.00 H new ATOM 0 HB3 ASP A 1 8.385 -11.000 -1.257 1.00 0.00 H new ATOM 15 N CYS A 2 7.321 -9.186 0.395 1.00 0.00 N ATOM 16 CA CYS A 2 6.990 -7.809 0.538 1.00 0.00 C ATOM 17 C CYS A 2 6.869 -7.153 -0.808 1.00 0.00 C ATOM 18 O CYS A 2 7.216 -7.742 -1.848 1.00 0.00 O ATOM 19 CB CYS A 2 8.014 -7.084 1.379 1.00 0.00 C ATOM 20 SG CYS A 2 9.732 -7.262 0.816 1.00 0.00 S ATOM 0 H CYS A 2 8.321 -9.382 0.346 1.00 0.00 H new ATOM 0 HA CYS A 2 6.028 -7.750 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.762 -6.024 1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.944 -7.447 2.404 1.00 0.00 H new ATOM 25 N ARG A 3 6.364 -5.965 -0.795 1.00 0.00 N ATOM 26 CA ARG A 3 6.171 -5.203 -1.988 1.00 0.00 C ATOM 27 C ARG A 3 7.254 -4.166 -2.102 1.00 0.00 C ATOM 28 O ARG A 3 7.610 -3.504 -1.107 1.00 0.00 O ATOM 29 CB ARG A 3 4.824 -4.500 -1.948 1.00 0.00 C ATOM 30 CG ARG A 3 3.636 -5.408 -1.738 1.00 0.00 C ATOM 31 CD ARG A 3 3.449 -6.412 -2.857 1.00 0.00 C ATOM 32 NE ARG A 3 2.279 -7.257 -2.600 1.00 0.00 N ATOM 33 CZ ARG A 3 1.859 -8.276 -3.360 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.475 -8.566 -4.513 1.00 0.00 N ATOM 35 NH2 ARG A 3 0.799 -8.976 -2.976 1.00 0.00 N ATOM 0 H ARG A 3 6.069 -5.487 0.056 1.00 0.00 H new ATOM 0 HA ARG A 3 6.205 -5.877 -2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.842 -3.759 -1.149 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.687 -3.957 -2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.757 -5.942 -0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.735 -4.802 -1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.326 -5.889 -3.805 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.340 -7.033 -2.949 1.00 0.00 H new ATOM 0 HE ARG A 3 1.734 -7.049 -1.764 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.272 -8.008 -4.820 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.147 -9.345 -5.085 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.315 -8.735 -2.111 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.468 -9.755 -3.546 1.00 0.00 H new ATOM 49 N TYR A 4 7.790 -4.046 -3.272 1.00 0.00 N ATOM 50 CA TYR A 4 8.737 -3.058 -3.583 1.00 0.00 C ATOM 51 C TYR A 4 7.981 -1.900 -4.199 1.00 0.00 C ATOM 52 O TYR A 4 6.750 -1.811 -4.041 1.00 0.00 O ATOM 53 CB TYR A 4 9.703 -3.620 -4.585 1.00 0.00 C ATOM 54 CG TYR A 4 10.523 -4.784 -4.104 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.237 -6.063 -4.537 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.597 -4.605 -3.237 1.00 0.00 C ATOM 57 CE1 TYR A 4 10.989 -7.133 -4.137 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.352 -5.673 -2.825 1.00 0.00 C ATOM 59 CZ TYR A 4 12.044 -6.938 -3.283 1.00 0.00 C ATOM 60 OH TYR A 4 12.806 -8.016 -2.897 1.00 0.00 O ATOM 0 H TYR A 4 7.565 -4.660 -4.055 1.00 0.00 H new ATOM 0 HA TYR A 4 9.287 -2.733 -2.700 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.145 -3.930 -5.468 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.380 -2.825 -4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.403 -6.222 -5.205 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.839 -3.613 -2.885 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.753 -8.126 -4.492 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.180 -5.526 -2.148 1.00 0.00 H new ATOM 0 HH TYR A 4 13.516 -7.715 -2.292 1.00 0.00 H new ATOM 70 N MET A 5 8.671 -1.021 -4.899 1.00 0.00 N ATOM 71 CA MET A 5 8.005 0.085 -5.531 1.00 0.00 C ATOM 72 C MET A 5 7.029 -0.455 -6.564 1.00 0.00 C ATOM 73 O MET A 5 7.356 -1.406 -7.280 1.00 0.00 O ATOM 74 CB MET A 5 8.977 1.076 -6.189 1.00 0.00 C ATOM 75 CG MET A 5 8.268 2.327 -6.708 1.00 0.00 C ATOM 76 SD MET A 5 9.310 3.421 -7.698 1.00 0.00 S ATOM 77 CE MET A 5 10.531 3.910 -6.514 1.00 0.00 C ATOM 0 H MET A 5 9.681 -1.055 -5.040 1.00 0.00 H new ATOM 0 HA MET A 5 7.478 0.641 -4.756 1.00 0.00 H new ATOM 0 HB2 MET A 5 9.740 1.367 -5.467 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.491 0.584 -7.015 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.411 2.021 -7.308 1.00 0.00 H new ATOM 0 HG3 MET A 5 7.879 2.888 -5.858 1.00 0.00 H new ATOM 0 HE1 MET A 5 11.157 4.694 -6.940 1.00 0.00 H new ATOM 0 HE2 MET A 5 10.038 4.286 -5.617 1.00 0.00 H new ATOM 0 HE3 MET A 5 11.150 3.052 -6.254 1.00 0.00 H new ATOM 87 N PHE A 6 5.824 0.115 -6.577 1.00 0.00 N ATOM 88 CA PHE A 6 4.712 -0.259 -7.490 1.00 0.00 C ATOM 89 C PHE A 6 3.943 -1.473 -6.989 1.00 0.00 C ATOM 90 O PHE A 6 2.879 -1.807 -7.521 1.00 0.00 O ATOM 91 CB PHE A 6 5.136 -0.433 -8.967 1.00 0.00 C ATOM 92 CG PHE A 6 5.718 0.800 -9.581 1.00 0.00 C ATOM 93 CD1 PHE A 6 4.905 1.769 -10.129 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.081 0.989 -9.598 1.00 0.00 C ATOM 95 CE1 PHE A 6 5.447 2.911 -10.684 1.00 0.00 C ATOM 96 CE2 PHE A 6 7.633 2.116 -10.140 1.00 0.00 C ATOM 97 CZ PHE A 6 6.818 3.088 -10.686 1.00 0.00 C ATOM 0 H PHE A 6 5.574 0.872 -5.940 1.00 0.00 H new ATOM 0 HA PHE A 6 4.039 0.598 -7.475 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.867 -1.239 -9.032 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.268 -0.742 -9.550 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.834 1.633 -10.124 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.726 0.233 -9.175 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.803 3.663 -11.115 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.705 2.246 -10.141 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.249 3.982 -11.112 1.00 0.00 H new ATOM 107 N GLY A 7 4.461 -2.110 -5.959 1.00 0.00 N ATOM 108 CA GLY A 7 3.768 -3.216 -5.364 1.00 0.00 C ATOM 109 C GLY A 7 2.642 -2.703 -4.511 1.00 0.00 C ATOM 110 O GLY A 7 2.810 -1.700 -3.818 1.00 0.00 O ATOM 0 H GLY A 7 5.354 -1.877 -5.524 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.379 -3.875 -6.140 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.456 -3.807 -4.759 1.00 0.00 H new ATOM 114 N ASP A 8 1.514 -3.371 -4.562 1.00 0.00 N ATOM 115 CA ASP A 8 0.287 -2.913 -3.896 1.00 0.00 C ATOM 116 C ASP A 8 0.385 -2.997 -2.415 1.00 0.00 C ATOM 117 O ASP A 8 0.924 -3.966 -1.865 1.00 0.00 O ATOM 118 CB ASP A 8 -0.883 -3.718 -4.372 1.00 0.00 C ATOM 119 CG ASP A 8 -2.229 -3.220 -3.896 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.690 -3.618 -2.813 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.879 -2.453 -4.644 1.00 0.00 O ATOM 0 H ASP A 8 1.406 -4.252 -5.065 1.00 0.00 H new ATOM 0 HA ASP A 8 0.148 -1.864 -4.157 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.880 -3.729 -5.462 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.755 -4.749 -4.043 1.00 0.00 H new ATOM 126 N CYS A 9 -0.152 -2.027 -1.763 1.00 0.00 N ATOM 127 CA CYS A 9 -0.039 -1.980 -0.354 1.00 0.00 C ATOM 128 C CYS A 9 -1.298 -1.443 0.285 1.00 0.00 C ATOM 129 O CYS A 9 -2.066 -0.690 -0.345 1.00 0.00 O ATOM 130 CB CYS A 9 1.150 -1.119 0.007 1.00 0.00 C ATOM 131 SG CYS A 9 0.955 0.660 -0.383 1.00 0.00 S ATOM 0 H CYS A 9 -0.673 -1.258 -2.184 1.00 0.00 H new ATOM 0 HA CYS A 9 0.105 -2.992 0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.346 -1.223 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.028 -1.498 -0.517 1.00 0.00 H new ATOM 136 N GLU A 10 -1.534 -1.851 1.504 1.00 0.00 N ATOM 137 CA GLU A 10 -2.627 -1.362 2.302 1.00 0.00 C ATOM 138 C GLU A 10 -2.036 -0.582 3.472 1.00 0.00 C ATOM 139 O GLU A 10 -2.574 0.431 3.913 1.00 0.00 O ATOM 140 CB GLU A 10 -3.454 -2.532 2.825 1.00 0.00 C ATOM 141 CG GLU A 10 -4.117 -3.375 1.741 1.00 0.00 C ATOM 142 CD GLU A 10 -4.818 -4.580 2.309 1.00 0.00 C ATOM 143 OE1 GLU A 10 -4.358 -5.726 2.075 1.00 0.00 O ATOM 144 OE2 GLU A 10 -5.816 -4.423 3.042 1.00 0.00 O ATOM 0 H GLU A 10 -0.960 -2.547 1.980 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.277 -0.722 1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.810 -3.176 3.425 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.227 -2.145 3.490 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.835 -2.763 1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.363 -3.699 1.023 1.00 0.00 H new ATOM 151 N LYS A 11 -0.911 -1.071 3.950 1.00 0.00 N ATOM 152 CA LYS A 11 -0.170 -0.492 5.033 1.00 0.00 C ATOM 153 C LYS A 11 1.312 -0.623 4.723 1.00 0.00 C ATOM 154 O LYS A 11 1.677 -1.226 3.717 1.00 0.00 O ATOM 155 CB LYS A 11 -0.539 -1.192 6.346 1.00 0.00 C ATOM 156 CG LYS A 11 -0.536 -2.709 6.251 1.00 0.00 C ATOM 157 CD LYS A 11 -0.951 -3.360 7.548 1.00 0.00 C ATOM 158 CE LYS A 11 -1.029 -4.868 7.392 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.298 -5.533 8.677 1.00 0.00 N ATOM 0 H LYS A 11 -0.478 -1.915 3.575 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.413 0.564 5.147 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.162 -0.884 7.121 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.528 -0.858 6.660 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.212 -3.023 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.461 -3.053 5.976 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.237 -3.107 8.332 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.920 -2.971 7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.815 -5.120 6.680 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.092 -5.240 6.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.445 -6.550 8.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.488 -5.396 9.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.151 -5.123 9.108 1.00 0.00 H new ATOM 173 N ASP A 12 2.167 -0.103 5.579 1.00 0.00 N ATOM 174 CA ASP A 12 3.622 -0.103 5.303 1.00 0.00 C ATOM 175 C ASP A 12 4.207 -1.480 5.467 1.00 0.00 C ATOM 176 O ASP A 12 5.306 -1.755 4.983 1.00 0.00 O ATOM 177 CB ASP A 12 4.400 0.893 6.176 1.00 0.00 C ATOM 178 CG ASP A 12 3.928 2.303 6.015 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.161 2.913 4.954 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.275 2.828 6.945 1.00 0.00 O ATOM 0 H ASP A 12 1.902 0.325 6.466 1.00 0.00 H new ATOM 0 HA ASP A 12 3.727 0.217 4.266 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.306 0.601 7.222 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.459 0.839 5.924 1.00 0.00 H new ATOM 185 N GLU A 13 3.456 -2.357 6.128 1.00 0.00 N ATOM 186 CA GLU A 13 3.877 -3.743 6.361 1.00 0.00 C ATOM 187 C GLU A 13 3.916 -4.502 5.073 1.00 0.00 C ATOM 188 O GLU A 13 4.628 -5.504 4.931 1.00 0.00 O ATOM 189 CB GLU A 13 2.915 -4.462 7.266 1.00 0.00 C ATOM 190 CG GLU A 13 2.729 -3.809 8.623 1.00 0.00 C ATOM 191 CD GLU A 13 2.177 -4.762 9.651 1.00 0.00 C ATOM 192 OE1 GLU A 13 2.980 -5.486 10.277 1.00 0.00 O ATOM 193 OE2 GLU A 13 0.953 -4.792 9.868 1.00 0.00 O ATOM 0 H GLU A 13 2.541 -2.132 6.518 1.00 0.00 H new ATOM 0 HA GLU A 13 4.865 -3.698 6.820 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.946 -4.526 6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.266 -5.484 7.412 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.686 -3.420 8.970 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.056 -2.957 8.524 1.00 0.00 H new ATOM 200 N ASP A 14 3.133 -4.041 4.141 1.00 0.00 N ATOM 201 CA ASP A 14 3.043 -4.668 2.864 1.00 0.00 C ATOM 202 C ASP A 14 4.329 -4.485 2.106 1.00 0.00 C ATOM 203 O ASP A 14 4.749 -5.359 1.349 1.00 0.00 O ATOM 204 CB ASP A 14 1.911 -4.093 2.048 1.00 0.00 C ATOM 205 CG ASP A 14 0.534 -4.408 2.560 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.105 -3.529 3.136 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.061 -5.538 2.363 1.00 0.00 O ATOM 0 H ASP A 14 2.540 -3.218 4.250 1.00 0.00 H new ATOM 0 HA ASP A 14 2.854 -5.728 3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.027 -3.010 2.006 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.996 -4.463 1.026 1.00 0.00 H new ATOM 212 N CYS A 15 4.968 -3.383 2.348 1.00 0.00 N ATOM 213 CA CYS A 15 6.168 -3.024 1.660 1.00 0.00 C ATOM 214 C CYS A 15 7.366 -3.619 2.355 1.00 0.00 C ATOM 215 O CYS A 15 7.294 -4.008 3.528 1.00 0.00 O ATOM 216 CB CYS A 15 6.301 -1.515 1.646 1.00 0.00 C ATOM 217 SG CYS A 15 4.768 -0.670 1.175 1.00 0.00 S ATOM 0 H CYS A 15 4.666 -2.697 3.040 1.00 0.00 H new ATOM 0 HA CYS A 15 6.121 -3.407 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.608 -1.174 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.093 -1.232 0.952 1.00 0.00 H new ATOM 222 N CYS A 16 8.442 -3.728 1.622 1.00 0.00 N ATOM 223 CA CYS A 16 9.706 -4.161 2.142 1.00 0.00 C ATOM 224 C CYS A 16 10.252 -3.131 3.139 1.00 0.00 C ATOM 225 O CYS A 16 9.658 -2.055 3.329 1.00 0.00 O ATOM 226 CB CYS A 16 10.664 -4.373 0.987 1.00 0.00 C ATOM 227 SG CYS A 16 10.062 -5.568 -0.253 1.00 0.00 S ATOM 0 H CYS A 16 8.462 -3.513 0.625 1.00 0.00 H new ATOM 0 HA CYS A 16 9.586 -5.102 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.847 -3.416 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.621 -4.719 1.378 1.00 0.00 H new ATOM 232 N LYS A 17 11.398 -3.430 3.712 1.00 0.00 N ATOM 233 CA LYS A 17 11.964 -2.640 4.809 1.00 0.00 C ATOM 234 C LYS A 17 12.245 -1.239 4.406 1.00 0.00 C ATOM 235 O LYS A 17 11.785 -0.288 5.023 1.00 0.00 O ATOM 236 CB LYS A 17 13.245 -3.264 5.310 1.00 0.00 C ATOM 237 CG LYS A 17 13.031 -4.626 5.860 1.00 0.00 C ATOM 238 CD LYS A 17 14.257 -5.156 6.592 1.00 0.00 C ATOM 239 CE LYS A 17 14.591 -4.359 7.857 1.00 0.00 C ATOM 240 NZ LYS A 17 13.502 -4.406 8.869 1.00 0.00 N ATOM 0 H LYS A 17 11.972 -4.227 3.437 1.00 0.00 H new ATOM 0 HA LYS A 17 11.215 -2.630 5.601 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.966 -3.313 4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.679 -2.627 6.081 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.182 -4.610 6.543 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.774 -5.306 5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.090 -6.199 6.860 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.114 -5.133 5.918 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.508 -4.751 8.297 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.786 -3.321 7.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.836 -3.983 9.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.680 -3.873 8.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.227 -5.395 9.037 1.00 0.00 H new ATOM 254 N HIS A 18 12.953 -1.130 3.345 1.00 0.00 N ATOM 255 CA HIS A 18 13.416 0.159 2.828 1.00 0.00 C ATOM 256 C HIS A 18 12.307 0.978 2.155 1.00 0.00 C ATOM 257 O HIS A 18 12.568 2.061 1.646 1.00 0.00 O ATOM 258 CB HIS A 18 14.592 -0.022 1.853 1.00 0.00 C ATOM 259 CG HIS A 18 15.851 -0.579 2.465 1.00 0.00 C ATOM 260 ND1 HIS A 18 17.029 0.124 2.559 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.110 -1.805 2.982 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.945 -0.665 3.112 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.439 -1.858 3.393 1.00 0.00 N ATOM 0 H HIS A 18 13.246 -1.929 2.783 1.00 0.00 H new ATOM 0 HA HIS A 18 13.749 0.722 3.700 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.276 -0.683 1.046 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.822 0.944 1.403 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.398 -2.613 3.062 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.966 -0.373 3.307 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.922 -2.648 3.820 1.00 0.00 H new ATOM 271 N LEU A 19 11.079 0.498 2.179 1.00 0.00 N ATOM 272 CA LEU A 19 10.003 1.202 1.516 1.00 0.00 C ATOM 273 C LEU A 19 8.846 1.529 2.453 1.00 0.00 C ATOM 274 O LEU A 19 8.757 1.015 3.581 1.00 0.00 O ATOM 275 CB LEU A 19 9.482 0.444 0.276 1.00 0.00 C ATOM 276 CG LEU A 19 10.445 0.313 -0.913 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.212 -0.985 -0.884 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.712 0.460 -2.213 1.00 0.00 C ATOM 0 H LEU A 19 10.805 -0.367 2.645 1.00 0.00 H new ATOM 0 HA LEU A 19 10.438 2.144 1.183 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.191 -0.559 0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.578 0.944 -0.073 1.00 0.00 H new ATOM 0 HG LEU A 19 11.170 1.122 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.880 -1.032 -1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.798 -1.041 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.514 -1.821 -0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.415 0.363 -3.040 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.951 -0.316 -2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.236 1.440 -2.254 1.00 0.00 H new ATOM 290 N GLY A 20 7.970 2.374 1.965 1.00 0.00 N ATOM 291 CA GLY A 20 6.801 2.802 2.674 1.00 0.00 C ATOM 292 C GLY A 20 5.618 2.774 1.740 1.00 0.00 C ATOM 293 O GLY A 20 5.795 2.795 0.521 1.00 0.00 O ATOM 0 H GLY A 20 8.058 2.791 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.620 2.150 3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.947 3.809 3.066 1.00 0.00 H new ATOM 297 N CYS A 21 4.448 2.739 2.270 1.00 0.00 N ATOM 298 CA CYS A 21 3.258 2.596 1.457 1.00 0.00 C ATOM 299 C CYS A 21 2.622 3.940 1.104 1.00 0.00 C ATOM 300 O CYS A 21 2.436 4.806 1.962 1.00 0.00 O ATOM 301 CB CYS A 21 2.254 1.692 2.185 1.00 0.00 C ATOM 302 SG CYS A 21 0.607 1.547 1.409 1.00 0.00 S ATOM 0 H CYS A 21 4.271 2.807 3.272 1.00 0.00 H new ATOM 0 HA CYS A 21 3.550 2.139 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.685 0.694 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.125 2.068 3.200 1.00 0.00 H new ATOM 307 N LYS A 22 2.330 4.135 -0.152 1.00 0.00 N ATOM 308 CA LYS A 22 1.593 5.290 -0.570 1.00 0.00 C ATOM 309 C LYS A 22 0.161 4.971 -0.715 1.00 0.00 C ATOM 310 O LYS A 22 -0.259 4.352 -1.685 1.00 0.00 O ATOM 311 CB LYS A 22 2.130 5.944 -1.831 1.00 0.00 C ATOM 312 CG LYS A 22 3.259 6.889 -1.569 1.00 0.00 C ATOM 313 CD LYS A 22 2.799 8.051 -0.699 1.00 0.00 C ATOM 314 CE LYS A 22 3.893 9.082 -0.549 1.00 0.00 C ATOM 315 NZ LYS A 22 3.468 10.217 0.291 1.00 0.00 N ATOM 0 H LYS A 22 2.594 3.503 -0.907 1.00 0.00 H new ATOM 0 HA LYS A 22 1.721 6.027 0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.466 5.169 -2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.322 6.482 -2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.075 6.360 -1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.649 7.268 -2.514 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.917 8.514 -1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.506 7.681 0.283 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.774 8.615 -0.109 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.184 9.448 -1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.048 11.051 0.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.467 10.431 0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.589 9.971 1.294 1.00 0.00 H new ATOM 329 N ARG A 23 -0.599 5.465 0.215 1.00 0.00 N ATOM 330 CA ARG A 23 -2.016 5.209 0.299 1.00 0.00 C ATOM 331 C ARG A 23 -2.781 5.932 -0.779 1.00 0.00 C ATOM 332 O ARG A 23 -3.948 5.635 -1.032 1.00 0.00 O ATOM 333 CB ARG A 23 -2.589 5.588 1.669 1.00 0.00 C ATOM 334 CG ARG A 23 -2.178 4.712 2.851 1.00 0.00 C ATOM 335 CD ARG A 23 -0.734 4.866 3.294 1.00 0.00 C ATOM 336 NE ARG A 23 -0.500 4.085 4.515 1.00 0.00 N ATOM 337 CZ ARG A 23 0.683 3.790 5.048 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.803 4.137 4.448 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.741 3.131 6.184 1.00 0.00 N ATOM 0 H ARG A 23 -0.249 6.072 0.956 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.136 4.135 0.156 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.296 6.615 1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.677 5.575 1.598 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.828 4.940 3.696 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.352 3.669 2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.064 4.530 2.503 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.510 5.917 3.476 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.325 3.734 5.002 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.772 4.640 3.561 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.701 3.903 4.870 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.119 2.848 6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.646 2.903 6.596 1.00 0.00 H new ATOM 353 N LYS A 24 -2.127 6.839 -1.445 1.00 0.00 N ATOM 354 CA LYS A 24 -2.807 7.628 -2.445 1.00 0.00 C ATOM 355 C LYS A 24 -2.717 6.919 -3.767 1.00 0.00 C ATOM 356 O LYS A 24 -3.575 7.046 -4.630 1.00 0.00 O ATOM 357 CB LYS A 24 -2.210 9.036 -2.543 1.00 0.00 C ATOM 358 CG LYS A 24 -2.243 9.839 -1.240 1.00 0.00 C ATOM 359 CD LYS A 24 -3.663 10.011 -0.698 1.00 0.00 C ATOM 360 CE LYS A 24 -3.665 10.869 0.560 1.00 0.00 C ATOM 361 NZ LYS A 24 -5.014 11.022 1.141 1.00 0.00 N ATOM 0 H LYS A 24 -1.137 7.053 -1.321 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.853 7.741 -2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.176 8.954 -2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.750 9.592 -3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.629 9.338 -0.492 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.800 10.820 -1.410 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.293 10.472 -1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.093 9.034 -0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.003 10.422 1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.261 11.854 0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.959 11.614 1.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.642 11.474 0.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.392 10.086 1.393 1.00 0.00 H new ATOM 375 N MET A 25 -1.678 6.133 -3.897 1.00 0.00 N ATOM 376 CA MET A 25 -1.413 5.445 -5.123 1.00 0.00 C ATOM 377 C MET A 25 -1.594 3.943 -4.961 1.00 0.00 C ATOM 378 O MET A 25 -1.542 3.197 -5.931 1.00 0.00 O ATOM 379 CB MET A 25 -0.007 5.772 -5.604 1.00 0.00 C ATOM 380 CG MET A 25 0.229 7.243 -5.938 1.00 0.00 C ATOM 381 SD MET A 25 -0.834 7.863 -7.268 1.00 0.00 S ATOM 382 CE MET A 25 -0.272 6.886 -8.672 1.00 0.00 C ATOM 0 H MET A 25 -0.999 5.956 -3.157 1.00 0.00 H new ATOM 0 HA MET A 25 -2.130 5.782 -5.872 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.704 5.470 -4.835 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.207 5.174 -6.490 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.063 7.842 -5.042 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.272 7.379 -6.224 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.666 7.314 -9.594 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.817 6.891 -8.706 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.627 5.861 -8.567 1.00 0.00 H new ATOM 392 N LYS A 26 -1.780 3.519 -3.715 1.00 0.00 N ATOM 393 CA LYS A 26 -1.973 2.109 -3.324 1.00 0.00 C ATOM 394 C LYS A 26 -0.771 1.254 -3.626 1.00 0.00 C ATOM 395 O LYS A 26 -0.876 0.041 -3.787 1.00 0.00 O ATOM 396 CB LYS A 26 -3.252 1.507 -3.902 1.00 0.00 C ATOM 397 CG LYS A 26 -4.510 2.183 -3.402 1.00 0.00 C ATOM 398 CD LYS A 26 -4.502 2.256 -1.887 1.00 0.00 C ATOM 399 CE LYS A 26 -5.825 2.774 -1.319 1.00 0.00 C ATOM 400 NZ LYS A 26 -6.149 4.161 -1.749 1.00 0.00 N ATOM 0 H LYS A 26 -1.803 4.158 -2.920 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.091 2.118 -2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.219 1.575 -4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.293 0.447 -3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.583 3.187 -3.821 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.387 1.632 -3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.298 1.266 -1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.691 2.907 -1.562 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.630 2.108 -1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.783 2.739 -0.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.079 4.433 -1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.425 4.814 -1.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.170 4.207 -2.788 1.00 0.00 H new ATOM 414 N TYR A 27 0.363 1.860 -3.609 1.00 0.00 N ATOM 415 CA TYR A 27 1.584 1.125 -3.868 1.00 0.00 C ATOM 416 C TYR A 27 2.716 1.624 -3.031 1.00 0.00 C ATOM 417 O TYR A 27 2.682 2.743 -2.515 1.00 0.00 O ATOM 418 CB TYR A 27 1.997 1.046 -5.365 1.00 0.00 C ATOM 419 CG TYR A 27 2.451 2.331 -6.044 1.00 0.00 C ATOM 420 CD1 TYR A 27 1.656 2.977 -6.970 1.00 0.00 C ATOM 421 CD2 TYR A 27 3.704 2.871 -5.777 1.00 0.00 C ATOM 422 CE1 TYR A 27 2.102 4.120 -7.607 1.00 0.00 C ATOM 423 CE2 TYR A 27 4.143 4.002 -6.394 1.00 0.00 C ATOM 424 CZ TYR A 27 3.350 4.623 -7.308 1.00 0.00 C ATOM 425 OH TYR A 27 3.808 5.756 -7.932 1.00 0.00 O ATOM 0 H TYR A 27 0.488 2.855 -3.422 1.00 0.00 H new ATOM 0 HA TYR A 27 1.350 0.101 -3.578 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.803 0.318 -5.452 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.150 0.652 -5.926 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.676 2.585 -7.199 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.346 2.380 -5.061 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.476 4.616 -8.334 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.117 4.405 -6.159 1.00 0.00 H new ATOM 0 HH TYR A 27 4.705 5.971 -7.602 1.00 0.00 H new ATOM 435 N CYS A 28 3.702 0.808 -2.915 1.00 0.00 N ATOM 436 CA CYS A 28 4.865 1.111 -2.132 1.00 0.00 C ATOM 437 C CYS A 28 5.839 1.994 -2.893 1.00 0.00 C ATOM 438 O CYS A 28 6.048 1.833 -4.105 1.00 0.00 O ATOM 439 CB CYS A 28 5.548 -0.173 -1.689 1.00 0.00 C ATOM 440 SG CYS A 28 4.473 -1.276 -0.727 1.00 0.00 S ATOM 0 H CYS A 28 3.732 -0.107 -3.366 1.00 0.00 H new ATOM 0 HA CYS A 28 4.539 1.664 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.906 -0.706 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.424 0.079 -1.091 1.00 0.00 H new ATOM 445 N ALA A 29 6.402 2.920 -2.180 1.00 0.00 N ATOM 446 CA ALA A 29 7.389 3.838 -2.670 1.00 0.00 C ATOM 447 C ALA A 29 8.509 3.810 -1.651 1.00 0.00 C ATOM 448 O ALA A 29 8.363 3.131 -0.647 1.00 0.00 O ATOM 449 CB ALA A 29 6.782 5.228 -2.794 1.00 0.00 C ATOM 0 H ALA A 29 6.177 3.065 -1.196 1.00 0.00 H new ATOM 0 HA ALA A 29 7.758 3.568 -3.660 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.535 5.922 -3.167 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.942 5.198 -3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.433 5.561 -1.817 1.00 0.00 H new ATOM 455 N TRP A 30 9.589 4.540 -1.841 1.00 0.00 N ATOM 456 CA TRP A 30 10.717 4.442 -0.897 1.00 0.00 C ATOM 457 C TRP A 30 10.415 5.003 0.476 1.00 0.00 C ATOM 458 O TRP A 30 11.150 4.759 1.435 1.00 0.00 O ATOM 459 CB TRP A 30 12.016 5.021 -1.439 1.00 0.00 C ATOM 460 CG TRP A 30 12.606 4.241 -2.556 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.579 4.532 -3.873 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.319 3.030 -2.427 1.00 0.00 C ATOM 463 NE1 TRP A 30 13.240 3.555 -4.576 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.704 2.622 -3.704 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.661 2.263 -1.346 1.00 0.00 C ATOM 466 CZ2 TRP A 30 14.428 1.457 -3.927 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.380 1.102 -1.549 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.757 0.708 -2.835 1.00 0.00 C ATOM 0 H TRP A 30 9.723 5.194 -2.612 1.00 0.00 H new ATOM 0 HA TRP A 30 10.863 3.368 -0.780 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.833 6.041 -1.778 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.742 5.080 -0.628 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.109 5.401 -4.308 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.363 3.533 -5.588 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.373 2.562 -0.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.718 1.157 -4.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.655 0.490 -0.702 1.00 0.00 H new ATOM 0 HH2 TRP A 30 15.318 -0.205 -2.967 1.00 0.00 H new ATOM 479 N ASP A 31 9.329 5.706 0.589 1.00 0.00 N ATOM 480 CA ASP A 31 8.942 6.289 1.819 1.00 0.00 C ATOM 481 C ASP A 31 7.521 6.754 1.734 1.00 0.00 C ATOM 482 O ASP A 31 7.065 7.227 0.697 1.00 0.00 O ATOM 483 CB ASP A 31 9.863 7.438 2.213 1.00 0.00 C ATOM 484 CG ASP A 31 9.545 7.950 3.585 1.00 0.00 C ATOM 485 OD1 ASP A 31 9.064 9.078 3.710 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.734 7.208 4.558 1.00 0.00 O ATOM 0 H ASP A 31 8.687 5.887 -0.182 1.00 0.00 H new ATOM 0 HA ASP A 31 9.025 5.529 2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 31 10.900 7.103 2.180 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.766 8.248 1.490 1.00 0.00 H new ATOM 491 N PHE A 32 6.833 6.584 2.800 1.00 0.00 N ATOM 492 CA PHE A 32 5.442 6.960 2.918 1.00 0.00 C ATOM 493 C PHE A 32 5.252 8.484 3.079 1.00 0.00 C ATOM 494 O PHE A 32 4.197 9.020 2.736 1.00 0.00 O ATOM 495 CB PHE A 32 4.769 6.176 4.064 1.00 0.00 C ATOM 496 CG PHE A 32 5.491 6.220 5.395 1.00 0.00 C ATOM 497 CD1 PHE A 32 6.402 5.229 5.735 1.00 0.00 C ATOM 498 CD2 PHE A 32 5.253 7.234 6.304 1.00 0.00 C ATOM 499 CE1 PHE A 32 7.056 5.252 6.947 1.00 0.00 C ATOM 500 CE2 PHE A 32 5.908 7.261 7.520 1.00 0.00 C ATOM 501 CZ PHE A 32 6.809 6.270 7.842 1.00 0.00 C ATOM 0 H PHE A 32 7.217 6.169 3.649 1.00 0.00 H new ATOM 0 HA PHE A 32 4.950 6.693 1.983 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.761 6.565 4.204 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.669 5.134 3.759 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.601 4.428 5.039 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.547 8.014 6.061 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.762 4.473 7.195 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.713 8.061 8.219 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.320 6.291 8.793 1.00 0.00 H new ATOM 511 N THR A 33 6.275 9.181 3.545 1.00 0.00 N ATOM 512 CA THR A 33 6.192 10.625 3.757 1.00 0.00 C ATOM 513 C THR A 33 6.761 11.371 2.519 1.00 0.00 C ATOM 514 O THR A 33 6.767 12.614 2.448 1.00 0.00 O ATOM 515 CB THR A 33 6.971 11.013 5.048 1.00 0.00 C ATOM 516 OG1 THR A 33 6.559 10.141 6.115 1.00 0.00 O ATOM 517 CG2 THR A 33 6.676 12.445 5.473 1.00 0.00 C ATOM 0 H THR A 33 7.178 8.772 3.786 1.00 0.00 H new ATOM 0 HA THR A 33 5.149 10.917 3.884 1.00 0.00 H new ATOM 0 HB THR A 33 8.037 10.921 4.840 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.179 9.320 5.738 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.238 12.679 6.377 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.969 13.129 4.676 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.609 12.554 5.670 1.00 0.00 H new ATOM 525 N PHE A 34 7.207 10.590 1.542 1.00 0.00 N ATOM 526 CA PHE A 34 7.751 11.098 0.279 1.00 0.00 C ATOM 527 C PHE A 34 6.753 12.029 -0.421 1.00 0.00 C ATOM 528 O PHE A 34 5.548 11.776 -0.404 1.00 0.00 O ATOM 529 CB PHE A 34 8.121 9.905 -0.627 1.00 0.00 C ATOM 530 CG PHE A 34 8.490 10.255 -2.044 1.00 0.00 C ATOM 531 CD1 PHE A 34 9.694 10.864 -2.334 1.00 0.00 C ATOM 532 CD2 PHE A 34 7.623 9.961 -3.084 1.00 0.00 C ATOM 533 CE1 PHE A 34 10.027 11.177 -3.634 1.00 0.00 C ATOM 534 CE2 PHE A 34 7.952 10.273 -4.383 1.00 0.00 C ATOM 535 CZ PHE A 34 9.156 10.883 -4.659 1.00 0.00 C ATOM 0 H PHE A 34 7.203 9.572 1.601 1.00 0.00 H new ATOM 0 HA PHE A 34 8.646 11.685 0.487 1.00 0.00 H new ATOM 0 HB2 PHE A 34 8.957 9.373 -0.173 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.278 9.214 -0.650 1.00 0.00 H new ATOM 0 HD1 PHE A 34 10.382 11.097 -1.535 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.679 9.482 -2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 34 10.972 11.653 -3.849 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.267 10.040 -5.185 1.00 0.00 H new ATOM 0 HZ PHE A 34 9.416 11.130 -5.678 1.00 0.00 H new ATOM 545 N THR A 35 7.247 13.104 -0.982 1.00 0.00 N ATOM 546 CA THR A 35 6.423 14.049 -1.707 1.00 0.00 C ATOM 547 C THR A 35 7.314 14.948 -2.559 1.00 0.00 C ATOM 548 O THR A 35 8.549 14.759 -2.577 1.00 0.00 O ATOM 549 CB THR A 35 5.551 14.910 -0.745 1.00 0.00 C ATOM 550 OG1 THR A 35 4.617 15.715 -1.481 1.00 0.00 O ATOM 551 CG2 THR A 35 6.410 15.816 0.134 1.00 0.00 C ATOM 0 H THR A 35 8.236 13.353 -0.951 1.00 0.00 H new ATOM 0 HA THR A 35 5.743 13.488 -2.348 1.00 0.00 H new ATOM 0 HB THR A 35 5.006 14.216 -0.105 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.079 16.246 -0.857 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.767 16.401 0.791 1.00 0.00 H new ATOM 0 HG22 THR A 35 7.085 15.206 0.735 1.00 0.00 H new ATOM 0 HG23 THR A 35 6.992 16.488 -0.496 1.00 0.00 H new TER 559 THR A 35