USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 411 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 7 TYR OH : rot 14:sc= -4.75! USER MOD Single : A 16 LYS NZ :NH3+ -109:sc= -1.47! (180deg=-4.9!) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.068 (180deg=-0.32) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 15:sc= -3.83 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -171:sc= 0.455 USER MOD Single : A 39 LYS NZ :NH3+ -114:sc= -2.72! (180deg=-5.43!) USER MOD Single : A 42 HIS : no HD1:sc= -0.0371 X(o=-0.037,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= -0.0403 (180deg=-0.277) USER MOD Single : A 51 TYR OH : rot -68:sc= 1.16 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 -18.899 8.633 2.418 1.00 1.80 N ATOM 39 CA VAL A 4 -19.649 9.531 1.556 1.00 1.52 C ATOM 40 C VAL A 4 -20.664 8.767 0.710 1.00 1.35 C ATOM 41 O VAL A 4 -21.863 8.786 0.990 1.00 1.75 O ATOM 42 CB VAL A 4 -18.714 10.354 0.639 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.522 11.254 -0.287 1.00 2.08 C ATOM 44 CG2 VAL A 4 -17.751 11.179 1.477 1.00 1.97 C ATOM 0 HA VAL A 4 -20.185 10.221 2.208 1.00 1.52 H new ATOM 0 HB VAL A 4 -18.138 9.663 0.023 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -18.844 11.824 -0.923 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -20.176 10.643 -0.909 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.125 11.940 0.308 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.098 11.754 0.820 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.315 11.860 2.115 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.149 10.516 2.098 1.00 1.97 H new ATOM 54 N PHE A 5 -20.170 8.105 -0.334 1.00 1.32 N ATOM 55 CA PHE A 5 -21.015 7.358 -1.209 1.00 1.88 C ATOM 56 C PHE A 5 -21.551 6.131 -0.452 1.00 1.68 C ATOM 57 O PHE A 5 -21.811 6.190 0.750 1.00 1.78 O ATOM 58 CB PHE A 5 -20.222 6.979 -2.468 1.00 2.50 C ATOM 59 CG PHE A 5 -21.074 6.778 -3.692 1.00 2.99 C ATOM 60 CD1 PHE A 5 -22.074 7.683 -4.010 1.00 3.34 C ATOM 61 CD2 PHE A 5 -20.875 5.687 -4.525 1.00 3.37 C ATOM 62 CE1 PHE A 5 -22.859 7.506 -5.134 1.00 4.01 C ATOM 63 CE2 PHE A 5 -21.657 5.504 -5.650 1.00 3.96 C ATOM 64 CZ PHE A 5 -22.646 6.397 -5.954 1.00 4.27 C ATOM 0 H PHE A 5 -19.180 8.082 -0.580 1.00 1.32 H new ATOM 0 HA PHE A 5 -21.874 7.947 -1.531 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -19.490 7.760 -2.672 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -19.665 6.063 -2.272 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -22.242 8.538 -3.371 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -20.100 4.972 -4.292 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -23.632 8.221 -5.376 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -21.486 4.652 -6.291 1.00 3.96 H new ATOM 0 HZ PHE A 5 -23.262 6.245 -6.828 1.00 4.27 H new ATOM 74 N GLU A 6 -21.685 5.022 -1.172 1.00 1.60 N ATOM 75 CA GLU A 6 -22.148 3.778 -0.612 1.00 1.52 C ATOM 76 C GLU A 6 -20.983 3.001 -0.005 1.00 1.24 C ATOM 77 O GLU A 6 -21.059 2.485 1.109 1.00 1.24 O ATOM 78 CB GLU A 6 -22.792 2.968 -1.718 1.00 1.66 C ATOM 79 CG GLU A 6 -24.166 3.474 -2.129 1.00 2.10 C ATOM 80 CD GLU A 6 -24.775 2.665 -3.256 1.00 2.44 C ATOM 81 OE1 GLU A 6 -24.119 1.707 -3.720 1.00 2.84 O ATOM 82 OE2 GLU A 6 -25.906 2.987 -3.677 1.00 2.75 O ATOM 0 H GLU A 6 -21.471 4.971 -2.168 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.871 3.976 0.179 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -22.137 2.975 -2.589 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -22.879 1.931 -1.393 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -24.832 3.446 -1.266 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -24.087 4.517 -2.437 1.00 2.10 H new ATOM 89 N TYR A 7 -19.906 2.933 -0.780 1.00 1.11 N ATOM 90 CA TYR A 7 -18.682 2.235 -0.401 1.00 0.94 C ATOM 91 C TYR A 7 -18.898 0.734 -0.227 1.00 0.89 C ATOM 92 O TYR A 7 -18.362 0.124 0.697 1.00 1.24 O ATOM 93 CB TYR A 7 -18.074 2.838 0.864 1.00 1.04 C ATOM 94 CG TYR A 7 -16.770 3.556 0.593 1.00 0.98 C ATOM 95 CD1 TYR A 7 -15.849 3.047 -0.320 1.00 0.85 C ATOM 96 CD2 TYR A 7 -16.461 4.746 1.238 1.00 1.26 C ATOM 97 CE1 TYR A 7 -14.667 3.706 -0.578 1.00 1.02 C ATOM 98 CE2 TYR A 7 -15.277 5.408 0.986 1.00 1.37 C ATOM 99 CZ TYR A 7 -14.385 4.885 0.075 1.00 1.27 C ATOM 100 OH TYR A 7 -13.211 5.545 -0.186 1.00 1.49 O ATOM 0 H TYR A 7 -19.858 3.367 -1.702 1.00 1.11 H new ATOM 0 HA TYR A 7 -17.980 2.368 -1.224 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -18.784 3.536 1.308 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.905 2.047 1.595 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.065 2.122 -0.833 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -17.160 5.161 1.949 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -13.964 3.299 -1.290 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -15.051 6.331 1.500 1.00 1.37 H new ATOM 0 HH TYR A 7 -12.804 5.179 -0.999 1.00 1.49 H new ATOM 110 N ALA A 8 -19.668 0.141 -1.133 1.00 0.77 N ATOM 111 CA ALA A 8 -19.935 -1.287 -1.095 1.00 0.72 C ATOM 112 C ALA A 8 -19.466 -1.913 -2.398 1.00 0.62 C ATOM 113 O ALA A 8 -20.182 -2.701 -3.017 1.00 0.69 O ATOM 114 CB ALA A 8 -21.417 -1.555 -0.868 1.00 0.89 C ATOM 0 H ALA A 8 -20.119 0.632 -1.905 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.391 -1.734 -0.263 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.593 -2.630 -0.843 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.725 -1.115 0.080 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -21.995 -1.111 -1.679 1.00 0.89 H new ATOM 120 N GLU A 9 -18.267 -1.534 -2.822 1.00 0.57 N ATOM 121 CA GLU A 9 -17.711 -2.025 -4.051 1.00 0.59 C ATOM 122 C GLU A 9 -17.424 -3.511 -3.954 1.00 0.51 C ATOM 123 O GLU A 9 -17.550 -4.248 -4.931 1.00 0.56 O ATOM 124 CB GLU A 9 -16.458 -1.245 -4.454 1.00 0.71 C ATOM 125 CG GLU A 9 -15.619 -0.647 -3.327 1.00 0.64 C ATOM 126 CD GLU A 9 -16.168 0.699 -2.874 1.00 0.75 C ATOM 127 OE1 GLU A 9 -17.304 0.740 -2.359 1.00 1.28 O ATOM 128 OE2 GLU A 9 -15.451 1.705 -3.021 1.00 1.19 O ATOM 0 H GLU A 9 -17.666 -0.882 -2.319 1.00 0.57 H new ATOM 0 HA GLU A 9 -18.452 -1.872 -4.835 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -15.819 -1.909 -5.036 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -16.762 -0.434 -5.116 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -15.599 -1.336 -2.482 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -14.589 -0.526 -3.664 1.00 0.64 H new ATOM 135 N VAL A 10 -17.050 -3.940 -2.757 1.00 0.43 N ATOM 136 CA VAL A 10 -16.756 -5.342 -2.483 1.00 0.42 C ATOM 137 C VAL A 10 -15.890 -5.953 -3.565 1.00 0.46 C ATOM 138 O VAL A 10 -16.195 -7.015 -4.102 1.00 0.53 O ATOM 139 CB VAL A 10 -18.053 -6.126 -2.324 1.00 0.52 C ATOM 140 CG1 VAL A 10 -18.851 -6.166 -3.622 1.00 0.94 C ATOM 141 CG2 VAL A 10 -17.789 -7.526 -1.789 1.00 1.06 C ATOM 0 H VAL A 10 -16.941 -3.328 -1.948 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.194 -5.393 -1.550 1.00 0.42 H new ATOM 0 HB VAL A 10 -18.663 -5.601 -1.589 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -19.768 -6.734 -3.468 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.100 -5.150 -3.927 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.256 -6.643 -4.401 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -18.733 -8.060 -1.686 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.141 -8.064 -2.481 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -17.303 -7.458 -0.816 1.00 1.06 H new ATOM 151 N ASP A 11 -14.819 -5.241 -3.866 1.00 0.45 N ATOM 152 CA ASP A 11 -13.838 -5.623 -4.908 1.00 0.53 C ATOM 153 C ASP A 11 -13.172 -4.395 -5.562 1.00 0.54 C ATOM 154 O ASP A 11 -12.194 -4.541 -6.296 1.00 0.68 O ATOM 155 CB ASP A 11 -14.463 -6.484 -6.016 1.00 0.64 C ATOM 156 CG ASP A 11 -14.349 -7.973 -5.734 1.00 1.20 C ATOM 157 OD1 ASP A 11 -13.211 -8.459 -5.560 1.00 1.94 O ATOM 158 OD2 ASP A 11 -15.395 -8.655 -5.697 1.00 1.69 O ATOM 0 H ASP A 11 -14.588 -4.366 -3.396 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.082 -6.208 -4.384 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -15.514 -6.219 -6.128 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -13.975 -6.259 -6.964 1.00 0.64 H new ATOM 163 N GLU A 12 -13.738 -3.200 -5.356 1.00 0.49 N ATOM 164 CA GLU A 12 -13.213 -1.977 -6.005 1.00 0.54 C ATOM 165 C GLU A 12 -12.722 -0.943 -5.001 1.00 0.50 C ATOM 166 O GLU A 12 -13.092 0.228 -5.068 1.00 0.60 O ATOM 167 CB GLU A 12 -14.303 -1.331 -6.840 1.00 0.64 C ATOM 168 CG GLU A 12 -15.206 -2.327 -7.545 1.00 1.27 C ATOM 169 CD GLU A 12 -16.289 -1.654 -8.367 1.00 1.74 C ATOM 170 OE1 GLU A 12 -17.101 -0.909 -7.779 1.00 2.23 O ATOM 171 OE2 GLU A 12 -16.323 -1.872 -9.595 1.00 2.26 O ATOM 0 H GLU A 12 -14.548 -3.047 -4.755 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.370 -2.290 -6.620 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -14.911 -0.695 -6.197 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -13.841 -0.683 -7.585 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -14.603 -2.961 -8.195 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -15.670 -2.979 -6.804 1.00 1.27 H new ATOM 178 N ILE A 13 -11.923 -1.402 -4.076 1.00 0.42 N ATOM 179 CA ILE A 13 -11.359 -0.579 -2.990 1.00 0.38 C ATOM 180 C ILE A 13 -12.410 0.263 -2.251 1.00 0.39 C ATOM 181 O ILE A 13 -13.191 0.995 -2.849 1.00 0.52 O ATOM 182 CB ILE A 13 -10.213 0.326 -3.473 1.00 0.48 C ATOM 183 CG1 ILE A 13 -10.682 1.374 -4.504 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.102 -0.539 -4.044 1.00 0.95 C ATOM 185 CD1 ILE A 13 -10.693 0.895 -5.946 1.00 1.56 C ATOM 0 H ILE A 13 -11.627 -2.377 -4.038 1.00 0.42 H new ATOM 0 HA ILE A 13 -10.958 -1.301 -2.279 1.00 0.38 H new ATOM 0 HB ILE A 13 -9.840 0.888 -2.616 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -11.687 1.700 -4.237 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -10.034 2.248 -4.432 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.286 0.097 -4.388 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -8.734 -1.215 -3.272 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.487 -1.120 -4.882 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -11.037 1.701 -6.594 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -9.686 0.598 -6.239 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -11.364 0.042 -6.041 1.00 1.56 H new ATOM 197 N VAL A 14 -12.397 0.148 -0.922 1.00 0.33 N ATOM 198 CA VAL A 14 -13.314 0.874 -0.056 1.00 0.37 C ATOM 199 C VAL A 14 -12.536 1.819 0.854 1.00 0.37 C ATOM 200 O VAL A 14 -13.071 2.824 1.320 1.00 0.48 O ATOM 201 CB VAL A 14 -14.201 -0.102 0.798 1.00 0.38 C ATOM 202 CG1 VAL A 14 -14.212 0.236 2.295 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.633 -0.108 0.299 1.00 0.51 C ATOM 0 H VAL A 14 -11.746 -0.455 -0.419 1.00 0.33 H new ATOM 0 HA VAL A 14 -13.983 1.456 -0.690 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.747 -1.085 0.677 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.844 -0.477 2.824 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -13.197 0.183 2.687 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.604 1.243 2.438 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.227 -0.791 0.906 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -16.048 0.897 0.372 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.655 -0.434 -0.741 1.00 0.51 H new ATOM 213 N GLU A 15 -11.287 1.482 1.151 1.00 0.28 N ATOM 214 CA GLU A 15 -10.525 2.330 2.051 1.00 0.30 C ATOM 215 C GLU A 15 -9.056 2.458 1.632 1.00 0.31 C ATOM 216 O GLU A 15 -8.591 1.727 0.757 1.00 0.56 O ATOM 217 CB GLU A 15 -10.647 1.812 3.483 1.00 0.33 C ATOM 218 CG GLU A 15 -10.038 2.754 4.507 1.00 0.77 C ATOM 219 CD GLU A 15 -10.278 2.304 5.935 1.00 1.01 C ATOM 220 OE1 GLU A 15 -9.879 1.172 6.277 1.00 1.34 O ATOM 221 OE2 GLU A 15 -10.863 3.087 6.713 1.00 1.44 O ATOM 0 H GLU A 15 -10.797 0.660 0.797 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.948 3.333 1.998 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -11.700 1.658 3.720 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -10.159 0.840 3.555 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -8.965 2.831 4.331 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -10.456 3.751 4.370 1.00 0.77 H new ATOM 228 N LYS A 16 -8.340 3.428 2.222 1.00 0.26 N ATOM 229 CA LYS A 16 -6.944 3.673 1.852 1.00 0.29 C ATOM 230 C LYS A 16 -6.140 4.391 2.934 1.00 0.47 C ATOM 231 O LYS A 16 -6.638 4.651 4.029 1.00 0.82 O ATOM 232 CB LYS A 16 -6.957 4.540 0.615 1.00 0.45 C ATOM 233 CG LYS A 16 -7.593 5.907 0.839 1.00 0.89 C ATOM 234 CD LYS A 16 -6.569 6.988 1.146 1.00 1.44 C ATOM 235 CE LYS A 16 -7.173 8.094 1.997 1.00 2.23 C ATOM 236 NZ LYS A 16 -7.642 7.583 3.316 1.00 3.04 N ATOM 0 H LYS A 16 -8.702 4.047 2.948 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.464 2.707 1.695 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.934 4.677 0.266 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.498 4.022 -0.177 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -8.159 6.190 -0.049 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -8.304 5.842 1.662 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -5.718 6.549 1.667 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -6.190 7.408 0.214 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -6.432 8.878 2.153 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -8.009 8.547 1.464 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -8.682 7.582 3.338 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -7.292 6.614 3.457 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -7.280 8.196 4.074 1.00 3.04 H new ATOM 250 N ARG A 17 -4.890 4.744 2.583 1.00 0.44 N ATOM 251 CA ARG A 17 -3.991 5.474 3.463 1.00 0.63 C ATOM 252 C ARG A 17 -3.261 4.552 4.430 1.00 1.08 C ATOM 253 O ARG A 17 -3.882 3.788 5.171 1.00 1.89 O ATOM 254 CB ARG A 17 -4.745 6.554 4.236 1.00 1.24 C ATOM 255 CG ARG A 17 -3.828 7.558 4.893 1.00 2.28 C ATOM 256 CD ARG A 17 -4.621 8.692 5.512 1.00 3.13 C ATOM 257 NE ARG A 17 -3.769 9.644 6.220 1.00 3.73 N ATOM 258 CZ ARG A 17 -4.235 10.719 6.849 1.00 4.40 C ATOM 259 NH1 ARG A 17 -5.535 10.985 6.838 1.00 4.67 N ATOM 260 NH2 ARG A 17 -3.403 11.531 7.488 1.00 5.19 N ATOM 0 H ARG A 17 -4.483 4.524 1.674 1.00 0.44 H new ATOM 0 HA ARG A 17 -3.242 5.948 2.828 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -5.419 7.076 3.557 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -5.364 6.082 4.999 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -3.232 7.064 5.661 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -3.131 7.957 4.156 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -5.174 9.214 4.731 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -5.357 8.282 6.204 1.00 3.13 H new ATOM 0 HE ARG A 17 -2.763 9.475 6.233 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -6.178 10.365 6.347 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -5.891 11.810 7.321 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -2.403 11.332 7.498 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -3.764 12.355 7.969 1.00 5.19 H new ATOM 274 N GLY A 18 -1.936 4.638 4.422 1.00 1.31 N ATOM 275 CA GLY A 18 -1.126 3.816 5.307 1.00 2.00 C ATOM 276 C GLY A 18 0.192 4.479 5.668 1.00 2.22 C ATOM 277 O GLY A 18 0.278 5.705 5.728 1.00 2.45 O ATOM 0 H GLY A 18 -1.405 5.264 3.817 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -1.686 3.607 6.218 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -0.928 2.857 4.828 1.00 2.00 H new ATOM 281 N LYS A 19 1.220 3.668 5.908 1.00 2.48 N ATOM 282 CA LYS A 19 2.538 4.189 6.264 1.00 2.97 C ATOM 283 C LYS A 19 3.079 5.108 5.176 1.00 2.66 C ATOM 284 O LYS A 19 2.677 5.024 4.015 1.00 2.54 O ATOM 285 CB LYS A 19 3.528 3.053 6.520 1.00 3.46 C ATOM 286 CG LYS A 19 3.304 2.308 7.828 1.00 4.17 C ATOM 287 CD LYS A 19 1.916 1.695 7.909 1.00 4.98 C ATOM 288 CE LYS A 19 1.732 0.913 9.201 1.00 5.96 C ATOM 289 NZ LYS A 19 2.705 -0.207 9.318 1.00 6.54 N ATOM 0 H LYS A 19 1.166 2.650 5.863 1.00 2.48 H new ATOM 0 HA LYS A 19 2.421 4.766 7.182 1.00 2.97 H new ATOM 0 HB2 LYS A 19 3.468 2.342 5.696 1.00 3.46 H new ATOM 0 HB3 LYS A 19 4.539 3.460 6.516 1.00 3.46 H new ATOM 0 HG2 LYS A 19 4.053 1.522 7.930 1.00 4.17 H new ATOM 0 HG3 LYS A 19 3.446 2.993 8.664 1.00 4.17 H new ATOM 0 HD2 LYS A 19 1.164 2.482 7.847 1.00 4.98 H new ATOM 0 HD3 LYS A 19 1.757 1.035 7.056 1.00 4.98 H new ATOM 0 HE2 LYS A 19 1.849 1.585 10.051 1.00 5.96 H new ATOM 0 HE3 LYS A 19 0.717 0.518 9.244 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 2.395 -0.860 10.066 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 2.758 -0.717 8.413 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 3.643 0.172 9.557 1.00 6.54 H new ATOM 303 N GLY A 20 3.998 5.990 5.564 1.00 2.95 N ATOM 304 CA GLY A 20 4.589 6.924 4.621 1.00 3.08 C ATOM 305 C GLY A 20 4.997 6.268 3.316 1.00 2.93 C ATOM 306 O GLY A 20 4.862 6.866 2.248 1.00 3.38 O ATOM 0 H GLY A 20 4.345 6.074 6.520 1.00 2.95 H new ATOM 0 HA2 GLY A 20 3.876 7.722 4.413 1.00 3.08 H new ATOM 0 HA3 GLY A 20 5.463 7.388 5.077 1.00 3.08 H new ATOM 310 N LYS A 21 5.499 5.040 3.398 1.00 2.71 N ATOM 311 CA LYS A 21 5.925 4.311 2.207 1.00 2.99 C ATOM 312 C LYS A 21 5.241 2.952 2.122 1.00 2.67 C ATOM 313 O LYS A 21 5.897 1.930 1.916 1.00 3.19 O ATOM 314 CB LYS A 21 7.444 4.120 2.204 1.00 3.64 C ATOM 315 CG LYS A 21 8.228 5.423 2.210 1.00 4.42 C ATOM 316 CD LYS A 21 9.724 5.165 2.135 1.00 5.23 C ATOM 317 CE LYS A 21 10.518 6.462 2.147 1.00 5.87 C ATOM 318 NZ LYS A 21 11.983 6.216 2.046 1.00 6.40 N ATOM 0 H LYS A 21 5.621 4.530 4.273 1.00 2.71 H new ATOM 0 HA LYS A 21 5.637 4.904 1.339 1.00 2.99 H new ATOM 0 HB2 LYS A 21 7.728 3.532 3.077 1.00 3.64 H new ATOM 0 HB3 LYS A 21 7.726 3.541 1.324 1.00 3.64 H new ATOM 0 HG2 LYS A 21 7.920 6.040 1.366 1.00 4.42 H new ATOM 0 HG3 LYS A 21 7.998 5.985 3.115 1.00 4.42 H new ATOM 0 HD2 LYS A 21 10.029 4.543 2.977 1.00 5.23 H new ATOM 0 HD3 LYS A 21 9.952 4.607 1.227 1.00 5.23 H new ATOM 0 HE2 LYS A 21 10.197 7.092 1.317 1.00 5.87 H new ATOM 0 HE3 LYS A 21 10.304 7.010 3.064 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 12.489 7.124 2.057 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 12.294 5.636 2.851 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 12.191 5.715 1.158 1.00 6.40 H new ATOM 332 N ASP A 22 3.920 2.940 2.277 1.00 2.05 N ATOM 333 CA ASP A 22 3.166 1.695 2.214 1.00 1.82 C ATOM 334 C ASP A 22 1.663 1.935 2.282 1.00 1.49 C ATOM 335 O ASP A 22 0.975 1.447 3.178 1.00 1.91 O ATOM 336 CB ASP A 22 3.601 0.740 3.325 1.00 2.35 C ATOM 337 CG ASP A 22 3.056 -0.662 3.126 1.00 2.77 C ATOM 338 OD1 ASP A 22 1.818 -0.819 3.115 1.00 3.28 O ATOM 339 OD2 ASP A 22 3.867 -1.601 2.985 1.00 3.13 O ATOM 0 H ASP A 22 3.355 3.772 2.446 1.00 2.05 H new ATOM 0 HA ASP A 22 3.384 1.237 1.249 1.00 1.82 H new ATOM 0 HB2 ASP A 22 4.690 0.702 3.363 1.00 2.35 H new ATOM 0 HB3 ASP A 22 3.262 1.126 4.286 1.00 2.35 H new ATOM 344 N VAL A 23 1.174 2.653 1.289 1.00 0.98 N ATOM 345 CA VAL A 23 -0.242 2.939 1.152 1.00 0.77 C ATOM 346 C VAL A 23 -0.898 1.809 0.394 1.00 0.57 C ATOM 347 O VAL A 23 -0.215 0.987 -0.217 1.00 0.70 O ATOM 348 CB VAL A 23 -0.464 4.210 0.339 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.908 4.678 0.448 1.00 1.50 C ATOM 350 CG2 VAL A 23 0.506 5.306 0.758 1.00 1.54 C ATOM 0 H VAL A 23 1.751 3.057 0.551 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.662 3.058 2.151 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.266 3.979 -0.708 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -2.042 5.586 -0.140 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.572 3.900 0.071 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -2.146 4.884 1.492 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.324 6.200 0.162 1.00 1.54 H new ATOM 0 HG22 VAL A 23 0.360 5.538 1.813 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.529 4.966 0.600 1.00 1.54 H new ATOM 360 N GLU A 24 -2.215 1.762 0.414 1.00 0.53 N ATOM 361 CA GLU A 24 -2.915 0.728 -0.290 1.00 0.45 C ATOM 362 C GLU A 24 -4.426 0.886 -0.265 1.00 0.44 C ATOM 363 O GLU A 24 -5.015 1.495 0.621 1.00 0.47 O ATOM 364 CB GLU A 24 -2.461 -0.636 0.217 1.00 0.66 C ATOM 365 CG GLU A 24 -2.468 -0.752 1.731 1.00 1.82 C ATOM 366 CD GLU A 24 -1.712 -1.974 2.221 1.00 2.49 C ATOM 367 OE1 GLU A 24 -0.505 -2.081 1.918 1.00 3.03 O ATOM 368 OE2 GLU A 24 -2.319 -2.818 2.907 1.00 2.95 O ATOM 0 H GLU A 24 -2.811 2.426 0.908 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.654 0.815 -1.345 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -3.110 -1.405 -0.201 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.454 -0.835 -0.150 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -2.024 0.144 2.163 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -3.498 -0.799 2.084 1.00 1.82 H new ATOM 375 N TYR A 25 -5.008 0.327 -1.328 1.00 0.44 N ATOM 376 CA TYR A 25 -6.429 0.381 -1.556 1.00 0.46 C ATOM 377 C TYR A 25 -7.040 -0.973 -1.765 1.00 0.50 C ATOM 378 O TYR A 25 -6.843 -1.613 -2.794 1.00 0.76 O ATOM 379 CB TYR A 25 -6.706 1.276 -2.765 1.00 0.46 C ATOM 380 CG TYR A 25 -6.093 2.603 -2.568 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.723 2.737 -2.546 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.874 3.699 -2.346 1.00 0.48 C ATOM 383 CE1 TYR A 25 -4.136 3.942 -2.310 1.00 0.46 C ATOM 384 CE2 TYR A 25 -6.308 4.925 -2.118 1.00 0.56 C ATOM 385 CZ TYR A 25 -4.931 5.051 -2.096 1.00 0.49 C ATOM 386 OH TYR A 25 -4.355 6.277 -1.853 1.00 0.67 O ATOM 0 H TYR A 25 -4.492 -0.175 -2.051 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.892 0.793 -0.659 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.307 0.814 -3.668 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.781 1.382 -2.909 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -4.103 1.870 -2.719 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.949 3.599 -2.350 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -3.060 4.030 -2.290 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -6.934 5.790 -1.956 1.00 0.56 H new ATOM 0 HH TYR A 25 -3.406 6.247 -2.097 1.00 0.67 H new ATOM 396 N LEU A 26 -7.819 -1.370 -0.771 1.00 0.29 N ATOM 397 CA LEU A 26 -8.543 -2.621 -0.787 1.00 0.30 C ATOM 398 C LEU A 26 -9.103 -2.956 0.578 1.00 0.25 C ATOM 399 O LEU A 26 -8.500 -3.672 1.370 1.00 0.35 O ATOM 400 CB LEU A 26 -7.758 -3.757 -1.432 1.00 0.43 C ATOM 401 CG LEU A 26 -6.339 -3.974 -0.943 1.00 0.86 C ATOM 402 CD1 LEU A 26 -6.184 -5.399 -0.454 1.00 1.45 C ATOM 403 CD2 LEU A 26 -5.344 -3.694 -2.056 1.00 1.65 C ATOM 0 H LEU A 26 -7.965 -0.823 0.077 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.405 -2.486 -1.441 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -8.314 -4.682 -1.281 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.723 -3.578 -2.507 1.00 0.43 H new ATOM 0 HG LEU A 26 -6.139 -3.286 -0.122 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -5.164 -5.554 -0.103 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -6.881 -5.581 0.364 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -6.395 -6.089 -1.271 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -4.331 -3.855 -1.687 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -5.536 -4.365 -2.893 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -5.450 -2.661 -2.387 1.00 1.65 H new ATOM 415 N VAL A 27 -10.292 -2.407 0.834 1.00 0.22 N ATOM 416 CA VAL A 27 -10.985 -2.619 2.088 1.00 0.23 C ATOM 417 C VAL A 27 -12.486 -2.732 1.849 1.00 0.22 C ATOM 418 O VAL A 27 -13.301 -2.191 2.587 1.00 0.33 O ATOM 419 CB VAL A 27 -10.701 -1.479 3.073 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.414 -1.712 4.396 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.205 -1.341 3.285 1.00 0.41 C ATOM 0 H VAL A 27 -10.792 -1.808 0.177 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.619 -3.550 2.522 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.084 -0.550 2.650 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.196 -0.889 5.077 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.489 -1.766 4.225 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -11.069 -2.648 4.836 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.010 -0.529 3.986 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.807 -2.272 3.689 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.721 -1.122 2.333 1.00 0.41 H new ATOM 431 N ARG A 28 -12.816 -3.385 0.754 1.00 0.17 N ATOM 432 CA ARG A 28 -14.205 -3.521 0.297 1.00 0.23 C ATOM 433 C ARG A 28 -14.766 -4.938 0.193 1.00 0.29 C ATOM 434 O ARG A 28 -15.796 -5.266 0.780 1.00 0.51 O ATOM 435 CB ARG A 28 -14.319 -2.880 -1.090 1.00 0.30 C ATOM 436 CG ARG A 28 -13.006 -2.696 -1.881 1.00 0.32 C ATOM 437 CD ARG A 28 -12.197 -3.987 -2.148 1.00 0.44 C ATOM 438 NE ARG A 28 -10.928 -3.807 -2.859 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.298 -4.786 -3.501 1.00 0.88 C ATOM 440 NH1 ARG A 28 -10.816 -6.004 -3.532 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.150 -4.546 -4.119 1.00 1.56 N ATOM 0 H ARG A 28 -12.135 -3.841 0.147 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.795 -3.033 1.072 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -14.995 -3.488 -1.691 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -14.786 -1.902 -0.975 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.242 -2.233 -2.839 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.371 -1.997 -1.337 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -11.991 -4.469 -1.192 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -12.820 -4.672 -2.723 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.505 -2.879 -2.861 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -11.701 -6.194 -3.062 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.330 -6.753 -4.026 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -8.748 -3.609 -4.103 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -8.668 -5.299 -4.611 1.00 1.56 H new ATOM 455 N TRP A 29 -14.089 -5.746 -0.598 1.00 0.30 N ATOM 456 CA TRP A 29 -14.460 -7.095 -0.875 1.00 0.36 C ATOM 457 C TRP A 29 -14.850 -7.890 0.376 1.00 0.37 C ATOM 458 O TRP A 29 -16.027 -7.985 0.722 1.00 0.52 O ATOM 459 CB TRP A 29 -13.338 -7.765 -1.723 1.00 0.44 C ATOM 460 CG TRP A 29 -11.895 -7.708 -1.206 1.00 0.43 C ATOM 461 CD1 TRP A 29 -10.826 -8.349 -1.774 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.348 -6.998 -0.065 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.680 -8.112 -1.047 1.00 0.60 N ATOM 464 CE2 TRP A 29 -9.973 -7.287 -0.013 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.876 -6.165 0.918 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.137 -6.779 0.970 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -11.055 -5.668 1.891 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.697 -5.971 1.916 1.00 0.44 C ATOM 0 H TRP A 29 -13.236 -5.458 -1.077 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.377 -7.091 -1.464 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.602 -8.815 -1.852 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -13.354 -7.308 -2.713 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -10.875 -8.955 -2.667 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.758 -8.496 -1.254 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.926 -5.914 0.912 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -8.083 -7.014 0.986 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.468 -5.027 2.656 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -9.076 -5.559 2.698 1.00 0.44 H new ATOM 479 N LYS A 30 -13.866 -8.456 1.028 1.00 0.35 N ATOM 480 CA LYS A 30 -14.073 -9.246 2.218 1.00 0.43 C ATOM 481 C LYS A 30 -14.140 -8.314 3.428 1.00 0.45 C ATOM 482 O LYS A 30 -15.042 -7.482 3.509 1.00 0.84 O ATOM 483 CB LYS A 30 -12.972 -10.306 2.341 1.00 0.52 C ATOM 484 CG LYS A 30 -12.933 -11.279 1.175 1.00 1.24 C ATOM 485 CD LYS A 30 -11.772 -12.252 1.295 1.00 1.88 C ATOM 486 CE LYS A 30 -11.736 -13.226 0.128 1.00 2.53 C ATOM 487 NZ LYS A 30 -10.575 -14.154 0.212 1.00 3.39 N ATOM 0 H LYS A 30 -12.889 -8.381 0.746 1.00 0.35 H new ATOM 0 HA LYS A 30 -15.019 -9.785 2.163 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -12.006 -9.807 2.420 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -13.119 -10.865 3.265 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -13.870 -11.834 1.132 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -12.848 -10.724 0.241 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -10.834 -11.698 1.336 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -11.856 -12.806 2.230 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -12.661 -13.803 0.109 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -11.688 -12.669 -0.808 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -10.588 -14.801 -0.602 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -9.691 -13.606 0.205 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -10.634 -14.704 1.092 1.00 3.39 H new ATOM 501 N ASP A 31 -13.163 -8.413 4.334 1.00 0.56 N ATOM 502 CA ASP A 31 -13.101 -7.544 5.500 1.00 0.58 C ATOM 503 C ASP A 31 -14.383 -7.589 6.339 1.00 0.89 C ATOM 504 O ASP A 31 -15.496 -7.515 5.821 1.00 1.45 O ATOM 505 CB ASP A 31 -12.810 -6.115 5.044 1.00 0.73 C ATOM 506 CG ASP A 31 -12.660 -5.152 6.209 1.00 1.49 C ATOM 507 OD1 ASP A 31 -12.844 -5.586 7.364 1.00 2.01 O ATOM 508 OD2 ASP A 31 -12.352 -3.968 5.966 1.00 2.14 O ATOM 0 H ASP A 31 -12.403 -9.091 4.277 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.298 -7.904 6.144 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -11.897 -6.106 4.449 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -13.616 -5.773 4.395 1.00 0.73 H new ATOM 513 N GLY A 32 -14.205 -7.688 7.647 1.00 1.01 N ATOM 514 CA GLY A 32 -15.333 -7.716 8.560 1.00 1.34 C ATOM 515 C GLY A 32 -14.935 -7.186 9.919 1.00 1.55 C ATOM 516 O GLY A 32 -15.388 -6.119 10.336 1.00 1.78 O ATOM 0 H GLY A 32 -13.292 -7.750 8.098 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.149 -7.117 8.156 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -15.704 -8.736 8.657 1.00 1.34 H new ATOM 520 N GLY A 33 -14.055 -7.915 10.592 1.00 1.72 N ATOM 521 CA GLY A 33 -13.572 -7.477 11.883 1.00 2.06 C ATOM 522 C GLY A 33 -12.401 -6.533 11.722 1.00 1.90 C ATOM 523 O GLY A 33 -12.268 -5.548 12.448 1.00 2.08 O ATOM 0 H GLY A 33 -13.668 -8.801 10.266 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -14.375 -6.980 12.428 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -13.271 -8.340 12.477 1.00 2.06 H new ATOM 527 N ASP A 34 -11.547 -6.854 10.751 1.00 1.71 N ATOM 528 CA ASP A 34 -10.363 -6.058 10.457 1.00 1.59 C ATOM 529 C ASP A 34 -10.244 -5.831 8.954 1.00 1.24 C ATOM 530 O ASP A 34 -10.805 -6.583 8.161 1.00 1.42 O ATOM 531 CB ASP A 34 -9.104 -6.767 10.956 1.00 1.74 C ATOM 532 CG ASP A 34 -7.914 -5.834 11.065 1.00 2.18 C ATOM 533 OD1 ASP A 34 -7.500 -5.278 10.026 1.00 2.53 O ATOM 534 OD2 ASP A 34 -7.395 -5.659 12.187 1.00 2.74 O ATOM 0 H ASP A 34 -11.658 -7.670 10.150 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.462 -5.099 10.966 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -9.304 -7.211 11.931 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -8.859 -7.585 10.278 1.00 1.74 H new ATOM 539 N CYS A 35 -9.500 -4.807 8.572 1.00 1.02 N ATOM 540 CA CYS A 35 -9.286 -4.494 7.163 1.00 0.90 C ATOM 541 C CYS A 35 -8.281 -5.470 6.548 1.00 0.76 C ATOM 542 O CYS A 35 -7.456 -6.044 7.260 1.00 0.96 O ATOM 543 CB CYS A 35 -8.774 -3.068 7.027 1.00 1.24 C ATOM 544 SG CYS A 35 -9.905 -1.811 7.667 1.00 1.85 S ATOM 0 H CYS A 35 -9.030 -4.173 9.219 1.00 1.02 H new ATOM 0 HA CYS A 35 -10.233 -4.589 6.632 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -7.822 -2.984 7.550 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -8.578 -2.863 5.975 1.00 1.24 H new ATOM 0 HG CYS A 35 -9.473 -0.630 7.337 1.00 1.85 H new ATOM 550 N GLU A 36 -8.352 -5.666 5.232 1.00 0.54 N ATOM 551 CA GLU A 36 -7.436 -6.585 4.559 1.00 0.50 C ATOM 552 C GLU A 36 -6.737 -5.943 3.362 1.00 0.41 C ATOM 553 O GLU A 36 -6.492 -6.628 2.371 1.00 0.54 O ATOM 554 CB GLU A 36 -8.163 -7.826 4.035 1.00 0.53 C ATOM 555 CG GLU A 36 -9.469 -8.158 4.729 1.00 0.65 C ATOM 556 CD GLU A 36 -9.259 -8.908 6.031 1.00 1.34 C ATOM 557 OE1 GLU A 36 -8.679 -10.009 5.996 1.00 1.76 O ATOM 558 OE2 GLU A 36 -9.680 -8.391 7.086 1.00 2.09 O ATOM 0 H GLU A 36 -9.025 -5.207 4.618 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.702 -6.857 5.318 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -8.361 -7.688 2.972 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.495 -8.683 4.126 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -10.016 -7.236 4.928 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -10.089 -8.759 4.063 1.00 0.65 H new ATOM 565 N TRP A 37 -6.378 -4.660 3.434 1.00 0.43 N ATOM 566 CA TRP A 37 -5.673 -4.028 2.307 1.00 0.45 C ATOM 567 C TRP A 37 -4.497 -4.929 1.868 1.00 0.52 C ATOM 568 O TRP A 37 -4.218 -5.948 2.499 1.00 0.93 O ATOM 569 CB TRP A 37 -4.981 -2.733 2.711 1.00 0.82 C ATOM 570 CG TRP A 37 -5.782 -1.560 3.105 1.00 0.51 C ATOM 571 CD1 TRP A 37 -6.128 -0.570 2.286 1.00 0.78 C ATOM 572 CD2 TRP A 37 -6.193 -1.177 4.419 1.00 0.85 C ATOM 573 NE1 TRP A 37 -6.808 0.407 2.974 1.00 1.38 N ATOM 574 CE2 TRP A 37 -6.855 0.050 4.298 1.00 1.36 C ATOM 575 CE3 TRP A 37 -6.093 -1.759 5.680 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -7.405 0.705 5.393 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -6.637 -1.106 6.765 1.00 1.44 C ATOM 578 CH2 TRP A 37 -7.286 0.115 6.616 1.00 1.83 C ATOM 0 H TRP A 37 -6.555 -4.050 4.232 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.429 -3.862 1.540 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -4.317 -2.966 3.544 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -4.350 -2.429 1.876 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -5.906 -0.538 1.230 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -7.209 1.253 2.569 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -5.596 -2.709 5.806 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -7.911 1.652 5.279 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -6.558 -1.550 7.747 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -7.703 0.604 7.484 1.00 1.83 H new ATOM 589 N VAL A 38 -3.746 -4.498 0.854 1.00 0.44 N ATOM 590 CA VAL A 38 -2.556 -5.235 0.434 1.00 0.55 C ATOM 591 C VAL A 38 -1.479 -4.278 -0.092 1.00 0.56 C ATOM 592 O VAL A 38 -0.399 -4.155 0.485 1.00 1.64 O ATOM 593 CB VAL A 38 -2.861 -6.331 -0.626 1.00 0.99 C ATOM 594 CG1 VAL A 38 -1.579 -6.889 -1.241 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.662 -7.467 -0.001 1.00 1.37 C ATOM 0 H VAL A 38 -3.938 -3.654 0.315 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.184 -5.745 1.323 1.00 0.55 H new ATOM 0 HB VAL A 38 -3.447 -5.865 -1.418 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -1.831 -7.652 -1.977 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -1.028 -6.084 -1.727 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -0.962 -7.330 -0.458 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -3.867 -8.226 -0.756 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.089 -7.911 0.813 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -4.603 -7.078 0.387 1.00 1.37 H new ATOM 605 N LYS A 39 -1.789 -3.631 -1.203 1.00 0.48 N ATOM 606 CA LYS A 39 -0.862 -2.700 -1.848 1.00 0.37 C ATOM 607 C LYS A 39 -1.599 -1.730 -2.764 1.00 0.42 C ATOM 608 O LYS A 39 -2.400 -2.137 -3.598 1.00 1.01 O ATOM 609 CB LYS A 39 0.192 -3.479 -2.638 1.00 0.93 C ATOM 610 CG LYS A 39 1.303 -2.610 -3.201 1.00 1.70 C ATOM 611 CD LYS A 39 2.275 -3.414 -4.055 1.00 2.26 C ATOM 612 CE LYS A 39 2.848 -4.606 -3.301 1.00 2.93 C ATOM 613 NZ LYS A 39 1.866 -5.720 -3.180 1.00 3.46 N ATOM 0 H LYS A 39 -2.682 -3.731 -1.685 1.00 0.48 H new ATOM 0 HA LYS A 39 -0.370 -2.115 -1.071 1.00 0.37 H new ATOM 0 HB2 LYS A 39 0.630 -4.238 -1.990 1.00 0.93 H new ATOM 0 HB3 LYS A 39 -0.297 -4.004 -3.459 1.00 0.93 H new ATOM 0 HG2 LYS A 39 0.869 -1.809 -3.800 1.00 1.70 H new ATOM 0 HG3 LYS A 39 1.845 -2.137 -2.382 1.00 1.70 H new ATOM 0 HD2 LYS A 39 1.765 -3.764 -4.952 1.00 2.26 H new ATOM 0 HD3 LYS A 39 3.089 -2.768 -4.383 1.00 2.26 H new ATOM 0 HE2 LYS A 39 3.740 -4.964 -3.815 1.00 2.93 H new ATOM 0 HE3 LYS A 39 3.159 -4.289 -2.306 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 1.610 -5.850 -2.180 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 1.013 -5.492 -3.729 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 2.289 -6.597 -3.546 1.00 3.46 H new ATOM 627 N GLY A 40 -1.324 -0.445 -2.601 1.00 0.34 N ATOM 628 CA GLY A 40 -1.977 0.558 -3.420 1.00 0.25 C ATOM 629 C GLY A 40 -1.355 0.679 -4.785 1.00 0.40 C ATOM 630 O GLY A 40 -2.040 0.639 -5.806 1.00 0.49 O ATOM 0 H GLY A 40 -0.662 -0.078 -1.918 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -3.032 0.306 -3.526 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.929 1.523 -2.915 1.00 0.25 H new ATOM 634 N VAL A 41 -0.040 0.844 -4.788 1.00 0.54 N ATOM 635 CA VAL A 41 0.726 0.995 -6.026 1.00 0.73 C ATOM 636 C VAL A 41 0.244 0.018 -7.091 1.00 0.78 C ATOM 637 O VAL A 41 0.162 0.356 -8.271 1.00 0.95 O ATOM 638 CB VAL A 41 2.237 0.796 -5.789 1.00 0.90 C ATOM 639 CG1 VAL A 41 2.512 -0.552 -5.143 1.00 1.46 C ATOM 640 CG2 VAL A 41 3.007 0.940 -7.093 1.00 1.53 C ATOM 0 H VAL A 41 0.527 0.877 -3.941 1.00 0.54 H new ATOM 0 HA VAL A 41 0.563 2.014 -6.377 1.00 0.73 H new ATOM 0 HB VAL A 41 2.579 1.572 -5.104 1.00 0.90 H new ATOM 0 HG11 VAL A 41 3.584 -0.668 -4.986 1.00 1.46 H new ATOM 0 HG12 VAL A 41 1.997 -0.608 -4.184 1.00 1.46 H new ATOM 0 HG13 VAL A 41 2.152 -1.348 -5.795 1.00 1.46 H new ATOM 0 HG21 VAL A 41 4.071 0.796 -6.905 1.00 1.53 H new ATOM 0 HG22 VAL A 41 2.660 0.191 -7.805 1.00 1.53 H new ATOM 0 HG23 VAL A 41 2.843 1.936 -7.505 1.00 1.53 H new ATOM 650 N HIS A 42 -0.100 -1.185 -6.656 1.00 0.68 N ATOM 651 CA HIS A 42 -0.603 -2.203 -7.548 1.00 0.76 C ATOM 652 C HIS A 42 -2.107 -1.997 -7.748 1.00 0.71 C ATOM 653 O HIS A 42 -2.631 -2.170 -8.846 1.00 0.84 O ATOM 654 CB HIS A 42 -0.271 -3.581 -6.956 1.00 0.78 C ATOM 655 CG HIS A 42 -1.242 -4.664 -7.286 1.00 1.62 C ATOM 656 ND1 HIS A 42 -1.361 -5.237 -8.531 1.00 2.42 N ATOM 657 CD2 HIS A 42 -2.162 -5.254 -6.506 1.00 2.23 C ATOM 658 CE1 HIS A 42 -2.322 -6.144 -8.501 1.00 3.43 C ATOM 659 NE2 HIS A 42 -2.825 -6.175 -7.279 1.00 3.33 N ATOM 0 H HIS A 42 -0.037 -1.476 -5.680 1.00 0.68 H new ATOM 0 HA HIS A 42 -0.133 -2.138 -8.529 1.00 0.76 H new ATOM 0 HB2 HIS A 42 0.717 -3.881 -7.307 1.00 0.78 H new ATOM 0 HB3 HIS A 42 -0.210 -3.488 -5.872 1.00 0.78 H new ATOM 0 HD2 HIS A 42 -2.346 -5.043 -5.463 1.00 2.23 H new ATOM 0 HE1 HIS A 42 -2.641 -6.755 -9.332 1.00 3.43 H new ATOM 0 HE2 HIS A 42 -3.581 -6.783 -6.963 1.00 3.33 H new ATOM 668 N VAL A 43 -2.785 -1.608 -6.668 1.00 0.57 N ATOM 669 CA VAL A 43 -4.220 -1.357 -6.713 1.00 0.58 C ATOM 670 C VAL A 43 -4.513 0.108 -7.027 1.00 0.56 C ATOM 671 O VAL A 43 -5.421 0.712 -6.456 1.00 0.55 O ATOM 672 CB VAL A 43 -4.904 -1.747 -5.384 1.00 0.53 C ATOM 673 CG1 VAL A 43 -6.407 -1.534 -5.477 1.00 0.62 C ATOM 674 CG2 VAL A 43 -4.595 -3.199 -5.054 1.00 0.56 C ATOM 0 H VAL A 43 -2.361 -1.461 -5.752 1.00 0.57 H new ATOM 0 HA VAL A 43 -4.627 -1.979 -7.510 1.00 0.58 H new ATOM 0 HB VAL A 43 -4.517 -1.111 -4.588 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -6.873 -1.814 -4.532 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -6.613 -0.485 -5.687 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -6.813 -2.151 -6.279 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -5.079 -3.470 -4.116 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -4.967 -3.841 -5.853 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -3.517 -3.329 -4.956 1.00 0.56 H new ATOM 684 N ALA A 44 -3.747 0.675 -7.951 1.00 0.62 N ATOM 685 CA ALA A 44 -3.946 2.063 -8.342 1.00 0.63 C ATOM 686 C ALA A 44 -3.887 2.994 -7.133 1.00 0.50 C ATOM 687 O ALA A 44 -4.841 3.721 -6.851 1.00 0.51 O ATOM 688 CB ALA A 44 -5.280 2.202 -9.057 1.00 0.75 C ATOM 0 H ALA A 44 -2.989 0.199 -8.439 1.00 0.62 H new ATOM 0 HA ALA A 44 -3.141 2.352 -9.018 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -5.429 3.241 -9.350 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -5.284 1.570 -9.945 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -6.085 1.894 -8.389 1.00 0.75 H new ATOM 694 N GLU A 45 -2.766 2.966 -6.416 1.00 0.46 N ATOM 695 CA GLU A 45 -2.591 3.806 -5.233 1.00 0.37 C ATOM 696 C GLU A 45 -2.950 5.257 -5.531 1.00 0.35 C ATOM 697 O GLU A 45 -3.771 5.865 -4.842 1.00 0.39 O ATOM 698 CB GLU A 45 -1.140 3.702 -4.709 1.00 0.48 C ATOM 699 CG GLU A 45 -0.590 4.971 -4.053 1.00 0.57 C ATOM 700 CD GLU A 45 0.667 4.716 -3.244 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.104 3.547 -3.178 1.00 1.21 O ATOM 702 OE2 GLU A 45 1.216 5.685 -2.677 1.00 1.28 O ATOM 0 H GLU A 45 -1.966 2.372 -6.633 1.00 0.46 H new ATOM 0 HA GLU A 45 -3.269 3.446 -4.459 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -1.090 2.888 -3.986 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.489 3.431 -5.540 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -0.376 5.710 -4.825 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.354 5.399 -3.404 1.00 0.57 H new ATOM 709 N ASP A 46 -2.304 5.811 -6.542 1.00 0.38 N ATOM 710 CA ASP A 46 -2.520 7.196 -6.920 1.00 0.43 C ATOM 711 C ASP A 46 -3.913 7.421 -7.513 1.00 0.45 C ATOM 712 O ASP A 46 -4.293 8.557 -7.793 1.00 0.67 O ATOM 713 CB ASP A 46 -1.435 7.631 -7.912 1.00 0.57 C ATOM 714 CG ASP A 46 -1.546 9.088 -8.322 1.00 1.40 C ATOM 715 OD1 ASP A 46 -2.479 9.419 -9.085 1.00 2.14 O ATOM 716 OD2 ASP A 46 -0.702 9.899 -7.887 1.00 2.07 O ATOM 0 H ASP A 46 -1.622 5.319 -7.119 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.458 7.805 -6.018 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -0.455 7.460 -7.466 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -1.494 7.005 -8.802 1.00 0.57 H new ATOM 721 N VAL A 47 -4.680 6.350 -7.709 1.00 0.35 N ATOM 722 CA VAL A 47 -6.012 6.484 -8.279 1.00 0.41 C ATOM 723 C VAL A 47 -7.081 6.495 -7.206 1.00 0.41 C ATOM 724 O VAL A 47 -7.861 7.440 -7.100 1.00 0.51 O ATOM 725 CB VAL A 47 -6.302 5.334 -9.258 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.697 5.461 -9.852 1.00 0.59 C ATOM 727 CG2 VAL A 47 -5.248 5.298 -10.356 1.00 0.56 C ATOM 0 H VAL A 47 -4.404 5.394 -7.484 1.00 0.35 H new ATOM 0 HA VAL A 47 -6.036 7.436 -8.809 1.00 0.41 H new ATOM 0 HB VAL A 47 -6.260 4.395 -8.706 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.876 4.635 -10.541 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.437 5.433 -9.052 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.779 6.406 -10.389 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -5.465 4.479 -11.042 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -5.259 6.241 -10.902 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -4.264 5.147 -9.911 1.00 0.56 H new ATOM 737 N ALA A 48 -7.121 5.435 -6.422 1.00 0.38 N ATOM 738 CA ALA A 48 -8.107 5.328 -5.373 1.00 0.44 C ATOM 739 C ALA A 48 -7.807 6.291 -4.221 1.00 0.39 C ATOM 740 O ALA A 48 -8.658 6.518 -3.363 1.00 0.46 O ATOM 741 CB ALA A 48 -8.216 3.890 -4.905 1.00 0.52 C ATOM 0 H ALA A 48 -6.484 4.641 -6.493 1.00 0.38 H new ATOM 0 HA ALA A 48 -9.076 5.623 -5.775 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.962 3.820 -4.114 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -8.513 3.257 -5.741 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -7.251 3.557 -4.523 1.00 0.52 H new ATOM 747 N LYS A 49 -6.606 6.886 -4.214 1.00 0.35 N ATOM 748 CA LYS A 49 -6.248 7.849 -3.170 1.00 0.41 C ATOM 749 C LYS A 49 -7.297 8.940 -3.115 1.00 0.43 C ATOM 750 O LYS A 49 -7.771 9.312 -2.047 1.00 0.59 O ATOM 751 CB LYS A 49 -4.864 8.455 -3.424 1.00 0.49 C ATOM 752 CG LYS A 49 -4.779 9.325 -4.668 1.00 1.19 C ATOM 753 CD LYS A 49 -3.415 9.988 -4.785 1.00 1.51 C ATOM 754 CE LYS A 49 -3.167 10.958 -3.641 1.00 1.95 C ATOM 755 NZ LYS A 49 -4.177 12.050 -3.609 1.00 2.65 N ATOM 0 H LYS A 49 -5.878 6.720 -4.909 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.210 7.328 -2.213 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.577 9.051 -2.558 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.137 7.647 -3.510 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -4.968 8.718 -5.553 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.556 10.089 -4.634 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -2.637 9.224 -4.791 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -3.348 10.519 -5.735 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -3.188 10.417 -2.695 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -2.170 11.388 -3.740 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -3.847 12.809 -2.979 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -4.309 12.429 -4.569 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -5.081 11.676 -3.257 1.00 2.65 H new ATOM 769 N ASP A 50 -7.674 9.423 -4.283 1.00 0.41 N ATOM 770 CA ASP A 50 -8.687 10.452 -4.395 1.00 0.50 C ATOM 771 C ASP A 50 -10.069 9.890 -4.089 1.00 0.51 C ATOM 772 O ASP A 50 -10.988 10.624 -3.724 1.00 0.68 O ATOM 773 CB ASP A 50 -8.645 11.061 -5.792 1.00 0.58 C ATOM 774 CG ASP A 50 -7.420 11.926 -6.007 1.00 1.27 C ATOM 775 OD1 ASP A 50 -7.254 12.916 -5.262 1.00 1.69 O ATOM 776 OD2 ASP A 50 -6.624 11.613 -6.917 1.00 1.96 O ATOM 0 H ASP A 50 -7.289 9.115 -5.176 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.480 11.232 -3.663 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -8.658 10.263 -6.534 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -9.542 11.659 -5.952 1.00 0.58 H new ATOM 781 N TYR A 51 -10.210 8.580 -4.249 1.00 0.51 N ATOM 782 CA TYR A 51 -11.471 7.906 -4.002 1.00 0.57 C ATOM 783 C TYR A 51 -12.000 8.155 -2.594 1.00 0.52 C ATOM 784 O TYR A 51 -13.119 8.634 -2.416 1.00 0.58 O ATOM 785 CB TYR A 51 -11.297 6.417 -4.186 1.00 0.66 C ATOM 786 CG TYR A 51 -12.605 5.675 -4.308 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.486 5.603 -3.238 1.00 0.72 C ATOM 788 CD2 TYR A 51 -12.971 5.069 -5.503 1.00 1.08 C ATOM 789 CE1 TYR A 51 -14.696 4.944 -3.356 1.00 0.78 C ATOM 790 CE2 TYR A 51 -14.179 4.410 -5.629 1.00 1.16 C ATOM 791 CZ TYR A 51 -15.037 4.351 -4.553 1.00 0.86 C ATOM 792 OH TYR A 51 -16.242 3.697 -4.674 1.00 0.99 O ATOM 0 H TYR A 51 -9.457 7.962 -4.552 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.190 8.310 -4.715 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -10.699 6.235 -5.079 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.737 6.016 -3.341 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.223 6.068 -2.300 1.00 0.72 H new ATOM 0 HD2 TYR A 51 -12.300 5.114 -6.348 1.00 1.08 H new ATOM 0 HE1 TYR A 51 -15.371 4.894 -2.514 1.00 0.78 H new ATOM 0 HE2 TYR A 51 -14.449 3.944 -6.565 1.00 1.16 H new ATOM 0 HH TYR A 51 -16.231 2.887 -4.123 1.00 0.99 H new ATOM 802 N GLU A 52 -11.196 7.802 -1.591 1.00 0.49 N ATOM 803 CA GLU A 52 -11.611 7.967 -0.200 1.00 0.58 C ATOM 804 C GLU A 52 -11.123 9.281 0.352 1.00 0.57 C ATOM 805 O GLU A 52 -11.909 10.134 0.768 1.00 0.66 O ATOM 806 CB GLU A 52 -11.058 6.849 0.675 1.00 0.78 C ATOM 807 CG GLU A 52 -11.810 6.707 1.993 1.00 1.39 C ATOM 808 CD GLU A 52 -11.174 5.714 2.943 1.00 2.19 C ATOM 809 OE1 GLU A 52 -10.098 5.183 2.615 1.00 2.81 O ATOM 810 OE2 GLU A 52 -11.752 5.476 4.025 1.00 2.76 O ATOM 0 H GLU A 52 -10.265 7.405 -1.714 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.701 7.938 -0.187 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -11.109 5.907 0.129 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -10.005 7.041 0.881 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -11.863 7.681 2.479 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.834 6.397 1.787 1.00 1.39 H new ATOM 817 N ASP A 53 -9.799 9.412 0.357 1.00 0.57 N ATOM 818 CA ASP A 53 -9.113 10.606 0.859 1.00 0.66 C ATOM 819 C ASP A 53 -9.942 11.869 0.600 1.00 0.78 C ATOM 820 O ASP A 53 -9.983 12.783 1.424 1.00 0.99 O ATOM 821 CB ASP A 53 -7.736 10.724 0.203 1.00 0.69 C ATOM 822 CG ASP A 53 -6.820 11.680 0.943 1.00 1.27 C ATOM 823 OD1 ASP A 53 -6.538 11.431 2.133 1.00 2.12 O ATOM 824 OD2 ASP A 53 -6.384 12.677 0.330 1.00 1.61 O ATOM 0 H ASP A 53 -9.166 8.691 0.012 1.00 0.57 H new ATOM 0 HA ASP A 53 -8.988 10.507 1.937 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -7.271 9.739 0.162 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.855 11.063 -0.826 1.00 0.69 H new ATOM 829 N GLY A 54 -10.633 11.883 -0.538 1.00 0.76 N ATOM 830 CA GLY A 54 -11.489 13.003 -0.878 1.00 0.99 C ATOM 831 C GLY A 54 -12.903 12.798 -0.357 1.00 1.06 C ATOM 832 O GLY A 54 -13.483 13.693 0.258 1.00 1.27 O ATOM 0 H GLY A 54 -10.614 11.135 -1.231 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -11.075 13.920 -0.459 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.513 13.129 -1.960 1.00 0.99 H new ATOM 836 N LEU A 55 -13.448 11.606 -0.597 1.00 0.96 N ATOM 837 CA LEU A 55 -14.795 11.262 -0.145 1.00 1.08 C ATOM 838 C LEU A 55 -14.837 11.108 1.374 1.00 1.17 C ATOM 839 O LEU A 55 -15.151 12.057 2.092 1.00 1.46 O ATOM 840 CB LEU A 55 -15.269 9.975 -0.823 1.00 1.14 C ATOM 841 CG LEU A 55 -15.533 10.096 -2.326 1.00 1.50 C ATOM 842 CD1 LEU A 55 -15.935 8.750 -2.906 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.611 11.135 -2.595 1.00 2.04 C ATOM 0 H LEU A 55 -12.974 10.859 -1.105 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.466 12.074 -0.423 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.520 9.200 -0.662 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.184 9.640 -0.334 1.00 1.14 H new ATOM 0 HG LEU A 55 -14.613 10.420 -2.813 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -16.119 8.855 -3.975 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -15.133 8.030 -2.745 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -16.842 8.398 -2.415 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -16.786 11.208 -3.668 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -17.534 10.839 -2.096 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -16.287 12.103 -2.214 1.00 2.04 H new ATOM 855 N GLU A 56 -14.522 9.912 1.859 1.00 1.14 N ATOM 856 CA GLU A 56 -14.529 9.644 3.291 1.00 1.35 C ATOM 857 C GLU A 56 -13.274 10.190 3.962 1.00 1.40 C ATOM 858 O GLU A 56 -12.522 9.452 4.596 1.00 1.53 O ATOM 859 CB GLU A 56 -14.669 8.141 3.551 1.00 1.50 C ATOM 860 CG GLU A 56 -14.645 7.763 5.027 1.00 2.03 C ATOM 861 CD GLU A 56 -15.461 8.709 5.887 1.00 2.47 C ATOM 862 OE1 GLU A 56 -16.661 8.891 5.595 1.00 2.96 O ATOM 863 OE2 GLU A 56 -14.900 9.264 6.852 1.00 2.88 O ATOM 0 H GLU A 56 -14.259 9.114 1.281 1.00 1.14 H new ATOM 0 HA GLU A 56 -15.388 10.156 3.726 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -15.604 7.792 3.112 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -13.862 7.617 3.039 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -15.028 6.749 5.145 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -13.614 7.756 5.379 1.00 2.03 H new ATOM 870 N TYR A 57 -13.050 11.491 3.819 1.00 1.40 N ATOM 871 CA TYR A 57 -11.887 12.131 4.419 1.00 1.54 C ATOM 872 C TYR A 57 -11.898 11.957 5.934 1.00 1.86 C ATOM 873 O TYR A 57 -10.835 12.153 6.559 1.00 2.28 O ATOM 874 CB TYR A 57 -11.856 13.618 4.062 1.00 1.67 C ATOM 875 CG TYR A 57 -10.761 14.385 4.770 1.00 2.04 C ATOM 876 CD1 TYR A 57 -9.482 13.857 4.884 1.00 2.75 C ATOM 877 CD2 TYR A 57 -11.006 15.638 5.316 1.00 2.29 C ATOM 878 CE1 TYR A 57 -8.478 14.555 5.526 1.00 3.60 C ATOM 879 CE2 TYR A 57 -10.007 16.343 5.960 1.00 3.06 C ATOM 880 CZ TYR A 57 -8.752 15.795 6.076 1.00 3.70 C ATOM 881 OH TYR A 57 -7.747 16.496 6.701 1.00 4.67 O ATOM 882 OXT TYR A 57 -12.970 11.624 6.482 1.00 2.26 O ATOM 0 H TYR A 57 -13.657 12.121 3.294 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.991 11.653 4.022 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -11.724 13.722 2.985 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -12.819 14.063 4.310 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -9.269 12.885 4.464 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -11.993 16.069 5.236 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -7.485 14.136 5.598 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -10.212 17.321 6.371 1.00 3.06 H new ATOM 0 HH TYR A 57 -8.100 17.348 7.033 1.00 4.67 H new