USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=8 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 71:sc= -8.56! USER MOD Single : A 16 LYS NZ :NH3+ -110:sc= -2.29! (180deg=-5.69!) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.0598 (180deg=-0.339) USER MOD Single : A 21 LYS NZ :NH3+ 168:sc=-0.00549 (180deg=-0.175) USER MOD Single : A 25 TYR OH : rot 14:sc= -4.92! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 74:sc= 1.51 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.145 X(o=-0.14,f=-0.01) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 -18.845 9.670 1.152 1.00 1.80 N ATOM 39 CA VAL A 4 -19.536 10.314 0.050 1.00 1.52 C ATOM 40 C VAL A 4 -20.471 9.323 -0.641 1.00 1.35 C ATOM 41 O VAL A 4 -21.687 9.360 -0.451 1.00 1.75 O ATOM 42 CB VAL A 4 -18.542 10.912 -0.976 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.273 11.441 -2.203 1.00 2.08 C ATOM 44 CG2 VAL A 4 -17.731 12.019 -0.328 1.00 1.97 C ATOM 0 HA VAL A 4 -20.123 11.134 0.463 1.00 1.52 H new ATOM 0 HB VAL A 4 -17.868 10.120 -1.302 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -18.551 11.855 -2.906 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -19.819 10.627 -2.680 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -19.973 12.220 -1.902 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.034 12.434 -1.057 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.401 12.804 0.021 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.174 11.615 0.517 1.00 1.97 H new ATOM 54 N PHE A 5 -19.882 8.436 -1.439 1.00 1.32 N ATOM 55 CA PHE A 5 -20.631 7.453 -2.144 1.00 1.88 C ATOM 56 C PHE A 5 -21.217 6.453 -1.135 1.00 1.68 C ATOM 57 O PHE A 5 -21.469 6.784 0.025 1.00 1.78 O ATOM 58 CB PHE A 5 -19.713 6.773 -3.169 1.00 2.50 C ATOM 59 CG PHE A 5 -20.424 6.303 -4.409 1.00 2.99 C ATOM 60 CD1 PHE A 5 -21.331 7.127 -5.057 1.00 3.34 C ATOM 61 CD2 PHE A 5 -20.181 5.042 -4.926 1.00 3.37 C ATOM 62 CE1 PHE A 5 -21.984 6.698 -6.197 1.00 4.01 C ATOM 63 CE2 PHE A 5 -20.831 4.606 -6.065 1.00 3.96 C ATOM 64 CZ PHE A 5 -21.733 5.436 -6.702 1.00 4.27 C ATOM 0 H PHE A 5 -18.876 8.395 -1.601 1.00 1.32 H new ATOM 0 HA PHE A 5 -21.462 7.904 -2.686 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -18.926 7.470 -3.456 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -19.226 5.920 -2.696 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -21.529 8.114 -4.667 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -19.475 4.391 -4.433 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -22.690 7.348 -6.693 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -20.634 3.619 -6.456 1.00 3.96 H new ATOM 0 HZ PHE A 5 -22.241 5.099 -7.593 1.00 4.27 H new ATOM 74 N GLU A 6 -21.404 5.230 -1.608 1.00 1.60 N ATOM 75 CA GLU A 6 -21.924 4.154 -0.811 1.00 1.52 C ATOM 76 C GLU A 6 -20.795 3.439 -0.072 1.00 1.24 C ATOM 77 O GLU A 6 -20.870 3.179 1.129 1.00 1.24 O ATOM 78 CB GLU A 6 -22.640 3.189 -1.731 1.00 1.66 C ATOM 79 CG GLU A 6 -24.032 3.642 -2.137 1.00 2.10 C ATOM 80 CD GLU A 6 -24.966 3.790 -0.952 1.00 2.44 C ATOM 81 OE1 GLU A 6 -24.525 3.531 0.188 1.00 2.84 O ATOM 82 OE2 GLU A 6 -26.137 4.170 -1.162 1.00 2.75 O ATOM 0 H GLU A 6 -21.193 4.964 -2.570 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.615 4.546 -0.065 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -22.039 3.045 -2.629 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -22.714 2.220 -1.238 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -23.961 4.595 -2.661 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -24.454 2.923 -2.840 1.00 2.10 H new ATOM 89 N TYR A 7 -19.751 3.131 -0.833 1.00 1.11 N ATOM 90 CA TYR A 7 -18.564 2.446 -0.334 1.00 0.94 C ATOM 91 C TYR A 7 -18.841 0.999 0.066 1.00 0.89 C ATOM 92 O TYR A 7 -18.303 0.503 1.054 1.00 1.24 O ATOM 93 CB TYR A 7 -17.918 3.217 0.814 1.00 1.04 C ATOM 94 CG TYR A 7 -16.750 4.051 0.341 1.00 0.98 C ATOM 95 CD1 TYR A 7 -15.630 3.475 -0.240 1.00 0.85 C ATOM 96 CD2 TYR A 7 -16.766 5.430 0.508 1.00 1.26 C ATOM 97 CE1 TYR A 7 -14.559 4.254 -0.640 1.00 1.02 C ATOM 98 CE2 TYR A 7 -15.710 6.213 0.109 1.00 1.37 C ATOM 99 CZ TYR A 7 -14.604 5.545 -0.589 1.00 1.27 C ATOM 100 OH TYR A 7 -13.548 6.404 -0.846 1.00 1.49 O ATOM 0 H TYR A 7 -19.704 3.353 -1.827 1.00 1.11 H new ATOM 0 HA TYR A 7 -17.858 2.413 -1.164 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -18.661 3.863 1.281 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.579 2.517 1.577 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -15.594 2.405 -0.382 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -17.628 5.897 0.962 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -13.664 3.772 -1.004 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -15.694 7.276 0.301 1.00 1.37 H new ATOM 0 HH TYR A 7 -13.343 6.392 -1.804 1.00 1.49 H new ATOM 110 N ALA A 8 -19.650 0.317 -0.737 1.00 0.77 N ATOM 111 CA ALA A 8 -19.968 -1.085 -0.515 1.00 0.72 C ATOM 112 C ALA A 8 -19.489 -1.852 -1.732 1.00 0.62 C ATOM 113 O ALA A 8 -20.212 -2.665 -2.310 1.00 0.69 O ATOM 114 CB ALA A 8 -21.460 -1.280 -0.289 1.00 0.89 C ATOM 0 H ALA A 8 -20.102 0.721 -1.557 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.471 -1.452 0.383 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.668 -2.337 -0.126 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.773 -0.709 0.585 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.009 -0.933 -1.164 1.00 0.89 H new ATOM 120 N GLU A 9 -18.269 -1.532 -2.138 1.00 0.57 N ATOM 121 CA GLU A 9 -17.663 -2.110 -3.312 1.00 0.59 C ATOM 122 C GLU A 9 -17.712 -3.617 -3.284 1.00 0.51 C ATOM 123 O GLU A 9 -18.037 -4.263 -4.280 1.00 0.56 O ATOM 124 CB GLU A 9 -16.195 -1.714 -3.438 1.00 0.71 C ATOM 125 CG GLU A 9 -15.736 -0.525 -2.654 1.00 0.64 C ATOM 126 CD GLU A 9 -16.566 0.723 -2.903 1.00 0.75 C ATOM 127 OE1 GLU A 9 -17.589 0.623 -3.610 1.00 1.19 O ATOM 128 OE2 GLU A 9 -16.192 1.797 -2.388 1.00 1.28 O ATOM 0 H GLU A 9 -17.674 -0.859 -1.654 1.00 0.57 H new ATOM 0 HA GLU A 9 -18.237 -1.728 -4.157 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -15.588 -2.569 -3.141 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -15.986 -1.525 -4.491 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -15.767 -0.766 -1.592 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -14.696 -0.315 -2.903 1.00 0.64 H new ATOM 135 N VAL A 10 -17.318 -4.164 -2.143 1.00 0.43 N ATOM 136 CA VAL A 10 -17.242 -5.599 -1.958 1.00 0.42 C ATOM 137 C VAL A 10 -16.516 -6.228 -3.134 1.00 0.46 C ATOM 138 O VAL A 10 -16.886 -7.290 -3.630 1.00 0.53 O ATOM 139 CB VAL A 10 -18.634 -6.190 -1.788 1.00 0.52 C ATOM 140 CG1 VAL A 10 -19.441 -6.153 -3.082 1.00 0.94 C ATOM 141 CG2 VAL A 10 -18.567 -7.597 -1.216 1.00 1.06 C ATOM 0 H VAL A 10 -17.043 -3.623 -1.323 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.680 -5.815 -1.049 1.00 0.42 H new ATOM 0 HB VAL A 10 -19.162 -5.560 -1.071 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -20.426 -6.586 -2.909 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.551 -5.120 -3.413 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.923 -6.727 -3.850 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -19.576 -7.993 -1.106 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.997 -8.237 -1.890 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -18.079 -7.571 -0.242 1.00 1.06 H new ATOM 151 N ASP A 11 -15.486 -5.513 -3.574 1.00 0.45 N ATOM 152 CA ASP A 11 -14.649 -5.907 -4.725 1.00 0.53 C ATOM 153 C ASP A 11 -13.914 -4.710 -5.382 1.00 0.54 C ATOM 154 O ASP A 11 -12.908 -4.904 -6.065 1.00 0.68 O ATOM 155 CB ASP A 11 -15.482 -6.623 -5.798 1.00 0.64 C ATOM 156 CG ASP A 11 -15.224 -8.120 -5.833 1.00 1.20 C ATOM 157 OD1 ASP A 11 -15.404 -8.775 -4.786 1.00 1.69 O ATOM 158 OD2 ASP A 11 -14.844 -8.637 -6.904 1.00 1.94 O ATOM 0 H ASP A 11 -15.198 -4.634 -3.145 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.897 -6.584 -4.319 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -16.541 -6.444 -5.610 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -15.255 -6.196 -6.775 1.00 0.64 H new ATOM 163 N GLU A 12 -14.461 -3.491 -5.243 1.00 0.49 N ATOM 164 CA GLU A 12 -13.882 -2.288 -5.905 1.00 0.54 C ATOM 165 C GLU A 12 -13.360 -1.219 -4.928 1.00 0.50 C ATOM 166 O GLU A 12 -13.891 -0.116 -4.868 1.00 0.60 O ATOM 167 CB GLU A 12 -14.928 -1.639 -6.800 1.00 0.64 C ATOM 168 CG GLU A 12 -15.801 -2.635 -7.542 1.00 1.27 C ATOM 169 CD GLU A 12 -16.825 -1.961 -8.434 1.00 1.74 C ATOM 170 OE1 GLU A 12 -16.417 -1.212 -9.347 1.00 2.23 O ATOM 171 OE2 GLU A 12 -18.035 -2.181 -8.219 1.00 2.26 O ATOM 0 H GLU A 12 -15.295 -3.303 -4.686 1.00 0.49 H new ATOM 0 HA GLU A 12 -13.027 -2.652 -6.475 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -15.563 -0.995 -6.192 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -14.426 -0.999 -7.525 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -15.170 -3.286 -8.147 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -16.315 -3.270 -6.821 1.00 1.27 H new ATOM 178 N ILE A 13 -12.315 -1.583 -4.208 1.00 0.42 N ATOM 179 CA ILE A 13 -11.619 -0.733 -3.199 1.00 0.38 C ATOM 180 C ILE A 13 -12.535 0.213 -2.405 1.00 0.39 C ATOM 181 O ILE A 13 -13.216 1.071 -2.962 1.00 0.52 O ATOM 182 CB ILE A 13 -10.487 0.086 -3.847 1.00 0.48 C ATOM 183 CG1 ILE A 13 -11.039 1.200 -4.744 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.577 -0.824 -4.652 1.00 0.95 C ATOM 185 CD1 ILE A 13 -11.278 2.508 -4.020 1.00 1.56 C ATOM 0 H ILE A 13 -11.895 -2.508 -4.296 1.00 0.42 H new ATOM 0 HA ILE A 13 -11.214 -1.446 -2.481 1.00 0.38 H new ATOM 0 HB ILE A 13 -9.915 0.553 -3.045 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -10.342 1.372 -5.564 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -11.977 0.865 -5.188 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.781 -0.234 -5.105 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -9.142 -1.577 -3.995 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -10.154 -1.316 -5.435 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -11.668 3.246 -4.721 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -11.999 2.353 -3.217 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -10.339 2.868 -3.600 1.00 1.56 H new ATOM 197 N VAL A 14 -12.521 0.054 -1.079 1.00 0.33 N ATOM 198 CA VAL A 14 -13.334 0.860 -0.183 1.00 0.37 C ATOM 199 C VAL A 14 -12.467 1.805 0.635 1.00 0.37 C ATOM 200 O VAL A 14 -12.935 2.862 1.059 1.00 0.48 O ATOM 201 CB VAL A 14 -14.191 -0.051 0.778 1.00 0.38 C ATOM 202 CG1 VAL A 14 -13.880 0.162 2.263 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.680 0.158 0.559 1.00 0.51 C ATOM 0 H VAL A 14 -11.944 -0.639 -0.603 1.00 0.33 H new ATOM 0 HA VAL A 14 -14.013 1.452 -0.798 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.912 -1.072 0.520 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.506 -0.497 2.864 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -12.830 -0.064 2.451 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.082 1.199 2.532 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.241 -0.485 1.237 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -15.934 1.200 0.754 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.935 -0.091 -0.471 1.00 0.51 H new ATOM 213 N GLU A 15 -11.225 1.408 0.920 1.00 0.28 N ATOM 214 CA GLU A 15 -10.400 2.266 1.762 1.00 0.30 C ATOM 215 C GLU A 15 -8.999 2.514 1.223 1.00 0.31 C ATOM 216 O GLU A 15 -8.690 2.199 0.075 1.00 0.56 O ATOM 217 CB GLU A 15 -10.297 1.697 3.178 1.00 0.33 C ATOM 218 CG GLU A 15 -10.615 2.744 4.233 1.00 0.77 C ATOM 219 CD GLU A 15 -12.101 3.011 4.355 1.00 1.01 C ATOM 220 OE1 GLU A 15 -12.850 2.068 4.686 1.00 1.34 O ATOM 221 OE2 GLU A 15 -12.516 4.163 4.119 1.00 1.44 O ATOM 0 H GLU A 15 -10.788 0.544 0.599 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.910 3.229 1.769 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -10.983 0.856 3.282 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.291 1.310 3.342 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -10.228 2.413 5.197 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -10.101 3.673 3.985 1.00 0.77 H new ATOM 228 N LYS A 16 -8.162 3.110 2.087 1.00 0.26 N ATOM 229 CA LYS A 16 -6.789 3.448 1.736 1.00 0.29 C ATOM 230 C LYS A 16 -6.062 4.141 2.901 1.00 0.47 C ATOM 231 O LYS A 16 -6.461 4.017 4.059 1.00 0.82 O ATOM 232 CB LYS A 16 -6.810 4.377 0.528 1.00 0.45 C ATOM 233 CG LYS A 16 -7.125 5.837 0.852 1.00 0.89 C ATOM 234 CD LYS A 16 -8.284 5.971 1.831 1.00 1.44 C ATOM 235 CE LYS A 16 -8.393 7.390 2.362 1.00 2.23 C ATOM 236 NZ LYS A 16 -9.306 7.486 3.532 1.00 3.04 N ATOM 0 H LYS A 16 -8.423 3.366 3.039 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.252 2.528 1.507 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.840 4.330 0.033 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.549 4.009 -0.184 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -6.239 6.314 1.272 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -7.366 6.368 -0.069 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -9.215 5.692 1.337 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -8.144 5.279 2.661 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -7.403 7.746 2.646 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -8.752 8.046 1.569 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -10.170 7.995 3.257 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -9.556 6.530 3.857 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -8.831 8.000 4.302 1.00 3.04 H new ATOM 250 N ARG A 17 -5.014 4.906 2.565 1.00 0.44 N ATOM 251 CA ARG A 17 -4.246 5.665 3.549 1.00 0.63 C ATOM 252 C ARG A 17 -3.770 4.785 4.696 1.00 1.08 C ATOM 253 O ARG A 17 -3.931 5.134 5.866 1.00 1.89 O ATOM 254 CB ARG A 17 -5.083 6.820 4.102 1.00 1.24 C ATOM 255 CG ARG A 17 -5.086 8.047 3.209 1.00 2.28 C ATOM 256 CD ARG A 17 -3.697 8.658 3.105 1.00 3.13 C ATOM 257 NE ARG A 17 -3.188 9.074 4.407 1.00 3.73 N ATOM 258 CZ ARG A 17 -3.706 10.075 5.112 1.00 4.40 C ATOM 259 NH1 ARG A 17 -4.706 10.790 4.615 1.00 4.67 N ATOM 260 NH2 ARG A 17 -3.216 10.371 6.307 1.00 5.19 N ATOM 0 H ARG A 17 -4.680 5.013 1.607 1.00 0.44 H new ATOM 0 HA ARG A 17 -3.368 6.061 3.039 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -6.109 6.480 4.242 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -4.702 7.097 5.085 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -5.441 7.775 2.215 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -5.782 8.786 3.605 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -3.014 7.933 2.663 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -3.727 9.518 2.435 1.00 3.13 H new ATOM 0 HE ARG A 17 -2.392 8.570 4.798 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -5.079 10.572 3.691 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -5.103 11.558 5.157 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -2.440 9.830 6.688 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -3.615 11.140 6.846 1.00 5.19 H new ATOM 274 N GLY A 18 -3.196 3.641 4.358 1.00 1.31 N ATOM 275 CA GLY A 18 -2.726 2.722 5.373 1.00 2.00 C ATOM 276 C GLY A 18 -1.517 3.225 6.148 1.00 2.22 C ATOM 277 O GLY A 18 -1.335 4.429 6.335 1.00 2.45 O ATOM 0 H GLY A 18 -3.047 3.332 3.397 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -3.537 2.524 6.073 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -2.473 1.773 4.901 1.00 2.00 H new ATOM 281 N LYS A 19 -0.695 2.282 6.598 1.00 2.48 N ATOM 282 CA LYS A 19 0.510 2.590 7.368 1.00 2.97 C ATOM 283 C LYS A 19 1.320 3.714 6.725 1.00 2.66 C ATOM 284 O LYS A 19 0.988 4.202 5.647 1.00 2.54 O ATOM 285 CB LYS A 19 1.378 1.334 7.499 1.00 3.46 C ATOM 286 CG LYS A 19 0.874 0.326 8.527 1.00 4.17 C ATOM 287 CD LYS A 19 -0.521 -0.187 8.195 1.00 4.98 C ATOM 288 CE LYS A 19 -1.000 -1.210 9.209 1.00 5.96 C ATOM 289 NZ LYS A 19 -0.081 -2.378 9.297 1.00 6.54 N ATOM 0 H LYS A 19 -0.843 1.285 6.441 1.00 2.48 H new ATOM 0 HA LYS A 19 0.197 2.927 8.356 1.00 2.97 H new ATOM 0 HB2 LYS A 19 1.437 0.845 6.527 1.00 3.46 H new ATOM 0 HB3 LYS A 19 2.391 1.633 7.768 1.00 3.46 H new ATOM 0 HG2 LYS A 19 1.566 -0.515 8.578 1.00 4.17 H new ATOM 0 HG3 LYS A 19 0.863 0.790 9.513 1.00 4.17 H new ATOM 0 HD2 LYS A 19 -1.219 0.650 8.165 1.00 4.98 H new ATOM 0 HD3 LYS A 19 -0.517 -0.634 7.201 1.00 4.98 H new ATOM 0 HE2 LYS A 19 -1.083 -0.739 10.188 1.00 5.96 H new ATOM 0 HE3 LYS A 19 -1.998 -1.553 8.935 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 -0.550 -3.151 9.810 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 0.166 -2.698 8.339 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 0.784 -2.102 9.804 1.00 6.54 H new ATOM 303 N GLY A 20 2.387 4.116 7.408 1.00 2.95 N ATOM 304 CA GLY A 20 3.237 5.174 6.905 1.00 3.08 C ATOM 305 C GLY A 20 3.824 4.844 5.548 1.00 2.93 C ATOM 306 O GLY A 20 4.038 5.733 4.725 1.00 3.38 O ATOM 0 H GLY A 20 2.677 3.725 8.304 1.00 2.95 H new ATOM 0 HA2 GLY A 20 2.661 6.097 6.835 1.00 3.08 H new ATOM 0 HA3 GLY A 20 4.045 5.356 7.614 1.00 3.08 H new ATOM 310 N LYS A 21 4.097 3.563 5.325 1.00 2.71 N ATOM 311 CA LYS A 21 4.677 3.111 4.068 1.00 2.99 C ATOM 312 C LYS A 21 3.999 1.845 3.548 1.00 2.67 C ATOM 313 O LYS A 21 4.668 0.864 3.225 1.00 3.19 O ATOM 314 CB LYS A 21 6.179 2.868 4.239 1.00 3.64 C ATOM 315 CG LYS A 21 6.542 2.125 5.519 1.00 4.42 C ATOM 316 CD LYS A 21 5.882 0.756 5.599 1.00 5.23 C ATOM 317 CE LYS A 21 6.290 0.015 6.862 1.00 5.87 C ATOM 318 NZ LYS A 21 5.855 0.735 8.092 1.00 6.40 N ATOM 0 H LYS A 21 3.925 2.819 6.001 1.00 2.71 H new ATOM 0 HA LYS A 21 4.516 3.898 3.331 1.00 2.99 H new ATOM 0 HB2 LYS A 21 6.545 2.299 3.384 1.00 3.64 H new ATOM 0 HB3 LYS A 21 6.696 3.828 4.228 1.00 3.64 H new ATOM 0 HG2 LYS A 21 7.624 2.008 5.574 1.00 4.42 H new ATOM 0 HG3 LYS A 21 6.242 2.722 6.380 1.00 4.42 H new ATOM 0 HD2 LYS A 21 4.798 0.871 5.577 1.00 5.23 H new ATOM 0 HD3 LYS A 21 6.157 0.166 4.725 1.00 5.23 H new ATOM 0 HE2 LYS A 21 5.855 -0.985 6.853 1.00 5.87 H new ATOM 0 HE3 LYS A 21 7.373 -0.108 6.877 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 5.967 0.112 8.917 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 6.438 1.587 8.220 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 4.856 1.010 7.998 1.00 6.40 H new ATOM 332 N ASP A 22 2.670 1.866 3.464 1.00 2.05 N ATOM 333 CA ASP A 22 1.921 0.710 2.979 1.00 1.82 C ATOM 334 C ASP A 22 0.461 1.057 2.708 1.00 1.49 C ATOM 335 O ASP A 22 -0.455 0.458 3.272 1.00 1.91 O ATOM 336 CB ASP A 22 2.013 -0.452 3.967 1.00 2.35 C ATOM 337 CG ASP A 22 1.302 -1.694 3.467 1.00 2.77 C ATOM 338 OD1 ASP A 22 0.736 -1.648 2.353 1.00 3.28 O ATOM 339 OD2 ASP A 22 1.309 -2.713 4.188 1.00 3.13 O ATOM 0 H ASP A 22 2.093 2.666 3.724 1.00 2.05 H new ATOM 0 HA ASP A 22 2.374 0.405 2.035 1.00 1.82 H new ATOM 0 HB2 ASP A 22 3.061 -0.686 4.151 1.00 2.35 H new ATOM 0 HB3 ASP A 22 1.582 -0.149 4.921 1.00 2.35 H new ATOM 344 N VAL A 23 0.267 2.015 1.815 1.00 0.98 N ATOM 345 CA VAL A 23 -1.059 2.452 1.411 1.00 0.77 C ATOM 346 C VAL A 23 -1.564 1.598 0.261 1.00 0.57 C ATOM 347 O VAL A 23 -0.807 1.288 -0.650 1.00 0.70 O ATOM 348 CB VAL A 23 -1.021 3.914 0.943 1.00 0.90 C ATOM 349 CG1 VAL A 23 -2.403 4.378 0.507 1.00 1.50 C ATOM 350 CG2 VAL A 23 -0.464 4.813 2.036 1.00 1.54 C ATOM 0 H VAL A 23 1.026 2.512 1.349 1.00 0.98 H new ATOM 0 HA VAL A 23 -1.722 2.354 2.271 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.358 3.980 0.081 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -2.352 5.416 0.180 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.753 3.755 -0.316 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -3.096 4.295 1.345 1.00 1.50 H new ATOM 0 HG21 VAL A 23 -0.445 5.845 1.684 1.00 1.54 H new ATOM 0 HG22 VAL A 23 -1.095 4.743 2.922 1.00 1.54 H new ATOM 0 HG23 VAL A 23 0.549 4.497 2.286 1.00 1.54 H new ATOM 360 N GLU A 24 -2.844 1.237 0.296 1.00 0.53 N ATOM 361 CA GLU A 24 -3.444 0.428 -0.763 1.00 0.45 C ATOM 362 C GLU A 24 -4.944 0.597 -0.801 1.00 0.44 C ATOM 363 O GLU A 24 -5.563 1.092 0.130 1.00 0.47 O ATOM 364 CB GLU A 24 -3.135 -1.069 -0.621 1.00 0.66 C ATOM 365 CG GLU A 24 -3.311 -1.810 -1.920 1.00 1.82 C ATOM 366 CD GLU A 24 -4.667 -2.430 -2.039 1.00 2.49 C ATOM 367 OE1 GLU A 24 -5.207 -2.824 -0.995 1.00 3.03 O ATOM 368 OE2 GLU A 24 -5.180 -2.538 -3.169 1.00 2.95 O ATOM 0 H GLU A 24 -3.487 1.492 1.046 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.998 0.790 -1.689 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -2.112 -1.195 -0.268 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -3.789 -1.503 0.135 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -3.153 -1.124 -2.752 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -2.550 -2.587 -1.999 1.00 1.82 H new ATOM 375 N TYR A 25 -5.499 0.179 -1.906 1.00 0.44 N ATOM 376 CA TYR A 25 -6.917 0.266 -2.144 1.00 0.46 C ATOM 377 C TYR A 25 -7.511 -1.109 -2.344 1.00 0.50 C ATOM 378 O TYR A 25 -7.425 -1.712 -3.412 1.00 0.76 O ATOM 379 CB TYR A 25 -7.142 1.214 -3.314 1.00 0.46 C ATOM 380 CG TYR A 25 -6.493 2.515 -2.990 1.00 0.41 C ATOM 381 CD1 TYR A 25 -5.110 2.618 -2.960 1.00 0.42 C ATOM 382 CD2 TYR A 25 -7.245 3.603 -2.630 1.00 0.48 C ATOM 383 CE1 TYR A 25 -4.493 3.776 -2.580 1.00 0.46 C ATOM 384 CE2 TYR A 25 -6.642 4.782 -2.266 1.00 0.56 C ATOM 385 CZ TYR A 25 -5.258 4.865 -2.236 1.00 0.49 C ATOM 386 OH TYR A 25 -4.643 6.022 -1.833 1.00 0.67 O ATOM 0 H TYR A 25 -4.975 -0.236 -2.676 1.00 0.44 H new ATOM 0 HA TYR A 25 -7.439 0.675 -1.279 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.721 0.796 -4.228 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -8.209 1.355 -3.490 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -4.509 1.766 -3.243 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -8.323 3.532 -2.633 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -3.415 3.835 -2.550 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -7.243 5.640 -2.004 1.00 0.56 H new ATOM 0 HH TYR A 25 -3.690 5.981 -2.056 1.00 0.67 H new ATOM 396 N LEU A 26 -8.078 -1.598 -1.256 1.00 0.29 N ATOM 397 CA LEU A 26 -8.677 -2.910 -1.199 1.00 0.30 C ATOM 398 C LEU A 26 -9.162 -3.144 0.208 1.00 0.25 C ATOM 399 O LEU A 26 -8.506 -3.806 1.004 1.00 0.35 O ATOM 400 CB LEU A 26 -7.664 -3.955 -1.631 1.00 0.43 C ATOM 401 CG LEU A 26 -8.088 -4.880 -2.762 1.00 0.86 C ATOM 402 CD1 LEU A 26 -6.872 -5.571 -3.359 1.00 1.45 C ATOM 403 CD2 LEU A 26 -9.080 -5.913 -2.269 1.00 1.65 C ATOM 0 H LEU A 26 -8.134 -1.084 -0.377 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.525 -2.983 -1.880 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.751 -3.442 -1.933 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.414 -4.567 -0.765 1.00 0.43 H new ATOM 0 HG LEU A 26 -8.570 -4.278 -3.532 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -7.188 -6.230 -4.167 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -6.183 -4.822 -3.750 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -6.371 -6.157 -2.588 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -9.369 -6.563 -3.095 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -8.622 -6.510 -1.480 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -9.964 -5.410 -1.877 1.00 1.65 H new ATOM 415 N VAL A 27 -10.306 -2.546 0.514 1.00 0.22 N ATOM 416 CA VAL A 27 -10.880 -2.652 1.836 1.00 0.23 C ATOM 417 C VAL A 27 -12.400 -2.814 1.750 1.00 0.22 C ATOM 418 O VAL A 27 -13.148 -2.313 2.581 1.00 0.33 O ATOM 419 CB VAL A 27 -10.541 -1.415 2.666 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.116 -1.517 4.070 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.037 -1.207 2.716 1.00 0.41 C ATOM 0 H VAL A 27 -10.850 -1.984 -0.140 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.457 -3.532 2.320 1.00 0.23 H new ATOM 0 HB VAL A 27 -10.997 -0.550 2.183 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -10.857 -0.622 4.635 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.201 -1.609 4.013 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -10.703 -2.393 4.570 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -8.812 -0.322 3.311 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.564 -2.079 3.169 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.655 -1.071 1.704 1.00 0.41 H new ATOM 431 N ARG A 28 -12.833 -3.454 0.679 1.00 0.17 N ATOM 432 CA ARG A 28 -14.259 -3.607 0.374 1.00 0.23 C ATOM 433 C ARG A 28 -14.829 -5.023 0.326 1.00 0.29 C ATOM 434 O ARG A 28 -15.850 -5.325 0.942 1.00 0.51 O ATOM 435 CB ARG A 28 -14.507 -2.975 -0.991 1.00 0.30 C ATOM 436 CG ARG A 28 -13.283 -2.792 -1.914 1.00 0.32 C ATOM 437 CD ARG A 28 -12.543 -4.100 -2.263 1.00 0.44 C ATOM 438 NE ARG A 28 -11.422 -3.952 -3.186 1.00 0.66 N ATOM 439 CZ ARG A 28 -11.099 -4.849 -4.114 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.653 -6.049 -4.100 1.00 0.60 N ATOM 441 NH2 ARG A 28 -10.178 -4.569 -5.024 1.00 1.56 N ATOM 0 H ARG A 28 -12.214 -3.885 -0.008 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.768 -3.131 1.212 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.240 -3.586 -1.518 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -14.961 -1.997 -0.833 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.609 -2.316 -2.839 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.581 -2.109 -1.435 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -12.176 -4.549 -1.340 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -13.259 -4.800 -2.695 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.851 -3.109 -3.115 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -12.330 -6.290 -3.376 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -11.403 -6.734 -4.813 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.712 -3.662 -5.016 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -9.935 -5.261 -5.733 1.00 1.56 H new ATOM 455 N TRP A 29 -14.175 -5.855 -0.443 1.00 0.30 N ATOM 456 CA TRP A 29 -14.570 -7.198 -0.654 1.00 0.36 C ATOM 457 C TRP A 29 -14.903 -7.939 0.648 1.00 0.37 C ATOM 458 O TRP A 29 -16.052 -7.960 1.090 1.00 0.52 O ATOM 459 CB TRP A 29 -13.507 -7.894 -1.545 1.00 0.44 C ATOM 460 CG TRP A 29 -12.046 -7.878 -1.092 1.00 0.43 C ATOM 461 CD1 TRP A 29 -11.046 -8.627 -1.650 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.405 -7.114 -0.032 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.856 -8.408 -1.000 1.00 0.60 N ATOM 464 CE2 TRP A 29 -10.045 -7.489 -0.016 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.831 -6.166 0.907 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.129 -6.959 0.887 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -10.931 -5.653 1.792 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.593 -6.047 1.782 1.00 0.44 C ATOM 0 H TRP A 29 -13.328 -5.595 -0.949 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.518 -7.220 -1.191 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.805 -8.936 -1.663 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -13.552 -7.436 -2.533 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -11.175 -9.298 -2.486 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.970 -8.863 -1.221 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.862 -5.845 0.929 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -8.092 -7.260 0.877 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.261 -4.925 2.518 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -8.911 -5.618 2.501 1.00 0.44 H new ATOM 479 N LYS A 30 -13.903 -8.549 1.224 1.00 0.35 N ATOM 480 CA LYS A 30 -14.052 -9.314 2.449 1.00 0.43 C ATOM 481 C LYS A 30 -13.964 -8.397 3.669 1.00 0.45 C ATOM 482 O LYS A 30 -14.962 -7.815 4.095 1.00 0.84 O ATOM 483 CB LYS A 30 -13.007 -10.434 2.515 1.00 0.52 C ATOM 484 CG LYS A 30 -13.200 -11.510 1.461 1.00 1.24 C ATOM 485 CD LYS A 30 -12.156 -12.607 1.593 1.00 1.88 C ATOM 486 CE LYS A 30 -12.359 -13.696 0.553 1.00 2.53 C ATOM 487 NZ LYS A 30 -11.347 -14.780 0.681 1.00 3.39 N ATOM 0 H LYS A 30 -12.951 -8.534 0.859 1.00 0.35 H new ATOM 0 HA LYS A 30 -15.038 -9.778 2.452 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -12.014 -10.000 2.401 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -13.042 -10.894 3.502 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -14.197 -11.941 1.556 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -13.139 -11.064 0.468 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -11.160 -12.178 1.483 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -12.207 -13.042 2.591 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -13.358 -14.118 0.659 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -12.301 -13.261 -0.445 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -11.519 -15.503 -0.046 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -10.394 -14.382 0.555 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -11.419 -15.213 1.624 1.00 3.39 H new ATOM 501 N ASP A 31 -12.753 -8.257 4.210 1.00 0.56 N ATOM 502 CA ASP A 31 -12.501 -7.400 5.358 1.00 0.58 C ATOM 503 C ASP A 31 -13.603 -7.503 6.413 1.00 0.89 C ATOM 504 O ASP A 31 -14.424 -8.417 6.384 1.00 1.45 O ATOM 505 CB ASP A 31 -12.335 -5.958 4.884 1.00 0.73 C ATOM 506 CG ASP A 31 -13.609 -5.396 4.280 1.00 1.49 C ATOM 507 OD1 ASP A 31 -14.631 -5.337 4.996 1.00 2.01 O ATOM 508 OD2 ASP A 31 -13.583 -5.013 3.091 1.00 2.14 O ATOM 0 H ASP A 31 -11.923 -8.736 3.861 1.00 0.56 H new ATOM 0 HA ASP A 31 -11.582 -7.737 5.838 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -12.029 -5.335 5.725 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.535 -5.911 4.145 1.00 0.73 H new ATOM 513 N GLY A 32 -13.591 -6.564 7.349 1.00 1.01 N ATOM 514 CA GLY A 32 -14.565 -6.548 8.422 1.00 1.34 C ATOM 515 C GLY A 32 -13.983 -5.882 9.648 1.00 1.55 C ATOM 516 O GLY A 32 -13.898 -4.656 9.715 1.00 1.78 O ATOM 0 H GLY A 32 -12.913 -5.802 7.383 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -15.461 -6.016 8.101 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -14.868 -7.567 8.663 1.00 1.34 H new ATOM 520 N GLY A 33 -13.544 -6.692 10.600 1.00 1.72 N ATOM 521 CA GLY A 33 -12.930 -6.153 11.795 1.00 2.06 C ATOM 522 C GLY A 33 -11.618 -5.464 11.470 1.00 1.90 C ATOM 523 O GLY A 33 -11.211 -4.525 12.154 1.00 2.08 O ATOM 0 H GLY A 33 -13.602 -7.710 10.567 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -13.609 -5.444 12.269 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -12.755 -6.955 12.512 1.00 2.06 H new ATOM 527 N ASP A 34 -10.958 -5.938 10.414 1.00 1.71 N ATOM 528 CA ASP A 34 -9.681 -5.376 9.984 1.00 1.59 C ATOM 529 C ASP A 34 -9.630 -5.214 8.465 1.00 1.24 C ATOM 530 O ASP A 34 -10.355 -5.890 7.732 1.00 1.42 O ATOM 531 CB ASP A 34 -8.531 -6.271 10.429 1.00 1.74 C ATOM 532 CG ASP A 34 -7.181 -5.682 10.079 1.00 2.18 C ATOM 533 OD1 ASP A 34 -6.860 -4.584 10.581 1.00 2.53 O ATOM 534 OD2 ASP A 34 -6.439 -6.324 9.305 1.00 2.74 O ATOM 0 H ASP A 34 -11.289 -6.713 9.839 1.00 1.71 H new ATOM 0 HA ASP A 34 -9.583 -4.394 10.446 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -8.590 -6.427 11.506 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -8.632 -7.250 9.960 1.00 1.74 H new ATOM 539 N CYS A 35 -8.759 -4.323 7.998 1.00 1.02 N ATOM 540 CA CYS A 35 -8.603 -4.085 6.564 1.00 0.90 C ATOM 541 C CYS A 35 -7.607 -5.072 5.957 1.00 0.76 C ATOM 542 O CYS A 35 -6.583 -5.385 6.567 1.00 0.96 O ATOM 543 CB CYS A 35 -8.140 -2.650 6.312 1.00 1.24 C ATOM 544 SG CYS A 35 -6.564 -2.228 7.095 1.00 1.85 S ATOM 0 H CYS A 35 -8.152 -3.755 8.589 1.00 1.02 H new ATOM 0 HA CYS A 35 -9.571 -4.233 6.086 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -8.052 -2.492 5.237 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -8.907 -1.964 6.673 1.00 1.24 H new ATOM 0 HG CYS A 35 -5.591 -2.794 6.445 1.00 1.85 H new ATOM 550 N GLU A 36 -7.902 -5.561 4.756 1.00 0.54 N ATOM 551 CA GLU A 36 -7.010 -6.508 4.095 1.00 0.50 C ATOM 552 C GLU A 36 -6.397 -5.905 2.835 1.00 0.41 C ATOM 553 O GLU A 36 -5.946 -6.631 1.952 1.00 0.54 O ATOM 554 CB GLU A 36 -7.727 -7.824 3.744 1.00 0.53 C ATOM 555 CG GLU A 36 -9.118 -7.985 4.343 1.00 0.65 C ATOM 556 CD GLU A 36 -9.639 -9.402 4.200 1.00 1.34 C ATOM 557 OE1 GLU A 36 -8.944 -10.234 3.585 1.00 2.09 O ATOM 558 OE2 GLU A 36 -10.748 -9.676 4.704 1.00 1.76 O ATOM 0 H GLU A 36 -8.740 -5.321 4.226 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.213 -6.731 4.804 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -7.805 -7.898 2.659 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.107 -8.657 4.077 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.092 -7.713 5.398 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.805 -7.295 3.853 1.00 0.65 H new ATOM 565 N TRP A 37 -6.361 -4.578 2.765 1.00 0.43 N ATOM 566 CA TRP A 37 -5.773 -3.901 1.618 1.00 0.45 C ATOM 567 C TRP A 37 -4.331 -4.391 1.422 1.00 0.52 C ATOM 568 O TRP A 37 -3.626 -4.656 2.397 1.00 0.93 O ATOM 569 CB TRP A 37 -5.816 -2.393 1.804 1.00 0.82 C ATOM 570 CG TRP A 37 -4.727 -1.797 2.622 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.038 -0.716 2.246 1.00 0.78 C ATOM 572 CD2 TRP A 37 -4.212 -2.192 3.905 1.00 0.85 C ATOM 573 NE1 TRP A 37 -3.101 -0.384 3.192 1.00 1.38 N ATOM 574 CE2 TRP A 37 -3.193 -1.280 4.227 1.00 1.36 C ATOM 575 CE3 TRP A 37 -4.496 -3.216 4.814 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -2.469 -1.363 5.409 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -3.778 -3.294 5.986 1.00 1.44 C ATOM 578 CH2 TRP A 37 -2.774 -2.372 6.274 1.00 1.83 C ATOM 0 H TRP A 37 -6.729 -3.955 3.484 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.351 -4.138 0.725 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -5.798 -1.927 0.819 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -6.770 -2.132 2.263 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.197 -0.177 1.324 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -2.447 0.397 3.135 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -5.270 -3.938 4.599 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -1.689 -0.651 5.636 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -3.996 -4.081 6.692 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -2.226 -2.458 7.201 1.00 1.83 H new ATOM 589 N VAL A 38 -3.905 -4.525 0.176 1.00 0.44 N ATOM 590 CA VAL A 38 -2.554 -5.003 -0.129 1.00 0.55 C ATOM 591 C VAL A 38 -1.553 -3.823 -0.277 1.00 0.56 C ATOM 592 O VAL A 38 -1.360 -3.061 0.668 1.00 1.64 O ATOM 593 CB VAL A 38 -2.562 -5.903 -1.384 1.00 0.99 C ATOM 594 CG1 VAL A 38 -1.202 -6.556 -1.588 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.653 -6.958 -1.275 1.00 1.37 C ATOM 0 H VAL A 38 -4.471 -4.311 -0.645 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.213 -5.607 0.712 1.00 0.55 H new ATOM 0 HB VAL A 38 -2.772 -5.279 -2.252 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -1.230 -7.185 -2.477 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -0.443 -5.784 -1.714 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -0.958 -7.167 -0.719 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -3.645 -7.584 -2.168 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.474 -7.577 -0.396 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -4.623 -6.470 -1.183 1.00 1.37 H new ATOM 605 N LYS A 39 -0.956 -3.642 -1.476 1.00 0.48 N ATOM 606 CA LYS A 39 -0.040 -2.531 -1.740 1.00 0.37 C ATOM 607 C LYS A 39 -0.596 -1.609 -2.848 1.00 0.42 C ATOM 608 O LYS A 39 -0.763 -2.010 -3.999 1.00 1.01 O ATOM 609 CB LYS A 39 1.345 -3.052 -2.133 1.00 0.93 C ATOM 610 CG LYS A 39 2.025 -3.858 -1.037 1.00 1.70 C ATOM 611 CD LYS A 39 3.416 -4.303 -1.454 1.00 2.26 C ATOM 612 CE LYS A 39 4.109 -5.081 -0.346 1.00 2.93 C ATOM 613 NZ LYS A 39 5.485 -5.495 -0.735 1.00 3.46 N ATOM 0 H LYS A 39 -1.099 -4.260 -2.275 1.00 0.48 H new ATOM 0 HA LYS A 39 0.054 -1.950 -0.822 1.00 0.37 H new ATOM 0 HB2 LYS A 39 1.251 -3.673 -3.024 1.00 0.93 H new ATOM 0 HB3 LYS A 39 1.980 -2.207 -2.399 1.00 0.93 H new ATOM 0 HG2 LYS A 39 2.091 -3.257 -0.130 1.00 1.70 H new ATOM 0 HG3 LYS A 39 1.419 -4.732 -0.797 1.00 1.70 H new ATOM 0 HD2 LYS A 39 3.348 -4.923 -2.348 1.00 2.26 H new ATOM 0 HD3 LYS A 39 4.015 -3.431 -1.717 1.00 2.26 H new ATOM 0 HE2 LYS A 39 4.155 -4.468 0.554 1.00 2.93 H new ATOM 0 HE3 LYS A 39 3.520 -5.965 -0.100 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 5.923 -6.022 0.047 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 5.440 -6.101 -1.579 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 6.055 -4.651 -0.945 1.00 3.46 H new ATOM 627 N GLY A 40 -0.883 -0.366 -2.442 1.00 0.34 N ATOM 628 CA GLY A 40 -1.429 0.655 -3.332 1.00 0.25 C ATOM 629 C GLY A 40 -0.495 1.023 -4.455 1.00 0.40 C ATOM 630 O GLY A 40 -0.897 1.028 -5.618 1.00 0.49 O ATOM 0 H GLY A 40 -0.741 -0.044 -1.485 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.369 0.297 -3.752 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.659 1.549 -2.752 1.00 0.25 H new ATOM 634 N VAL A 41 0.755 1.331 -4.120 1.00 0.54 N ATOM 635 CA VAL A 41 1.748 1.696 -5.131 1.00 0.73 C ATOM 636 C VAL A 41 1.642 0.751 -6.326 1.00 0.78 C ATOM 637 O VAL A 41 1.843 1.144 -7.475 1.00 0.95 O ATOM 638 CB VAL A 41 3.173 1.666 -4.547 1.00 0.90 C ATOM 639 CG1 VAL A 41 4.216 1.895 -5.633 1.00 1.46 C ATOM 640 CG2 VAL A 41 3.312 2.704 -3.443 1.00 1.53 C ATOM 0 H VAL A 41 1.105 1.336 -3.162 1.00 0.54 H new ATOM 0 HA VAL A 41 1.545 2.715 -5.461 1.00 0.73 H new ATOM 0 HB VAL A 41 3.346 0.677 -4.122 1.00 0.90 H new ATOM 0 HG11 VAL A 41 5.212 1.869 -5.192 1.00 1.46 H new ATOM 0 HG12 VAL A 41 4.133 1.113 -6.388 1.00 1.46 H new ATOM 0 HG13 VAL A 41 4.050 2.867 -6.097 1.00 1.46 H new ATOM 0 HG21 VAL A 41 4.324 2.672 -3.039 1.00 1.53 H new ATOM 0 HG22 VAL A 41 3.115 3.696 -3.849 1.00 1.53 H new ATOM 0 HG23 VAL A 41 2.597 2.488 -2.649 1.00 1.53 H new ATOM 650 N HIS A 42 1.264 -0.487 -6.030 1.00 0.68 N ATOM 651 CA HIS A 42 1.055 -1.496 -7.050 1.00 0.76 C ATOM 652 C HIS A 42 -0.416 -1.495 -7.451 1.00 0.71 C ATOM 653 O HIS A 42 -0.758 -1.648 -8.625 1.00 0.84 O ATOM 654 CB HIS A 42 1.464 -2.875 -6.534 1.00 0.78 C ATOM 655 CG HIS A 42 2.916 -2.976 -6.178 1.00 1.62 C ATOM 656 ND1 HIS A 42 3.929 -2.762 -7.089 1.00 2.42 N ATOM 657 CD2 HIS A 42 3.522 -3.272 -5.004 1.00 2.23 C ATOM 658 CE1 HIS A 42 5.096 -2.924 -6.491 1.00 3.43 C ATOM 659 NE2 HIS A 42 4.877 -3.232 -5.226 1.00 3.33 N ATOM 0 H HIS A 42 1.095 -0.814 -5.079 1.00 0.68 H new ATOM 0 HA HIS A 42 1.672 -1.266 -7.919 1.00 0.76 H new ATOM 0 HB2 HIS A 42 0.866 -3.117 -5.656 1.00 0.78 H new ATOM 0 HB3 HIS A 42 1.232 -3.621 -7.294 1.00 0.78 H new ATOM 0 HD2 HIS A 42 3.032 -3.497 -4.068 1.00 2.23 H new ATOM 0 HE1 HIS A 42 6.065 -2.822 -6.958 1.00 3.43 H new ATOM 0 HE2 HIS A 42 5.597 -3.411 -4.527 1.00 3.33 H new ATOM 668 N VAL A 43 -1.283 -1.310 -6.453 1.00 0.57 N ATOM 669 CA VAL A 43 -2.726 -1.271 -6.670 1.00 0.58 C ATOM 670 C VAL A 43 -3.207 0.147 -6.993 1.00 0.56 C ATOM 671 O VAL A 43 -4.239 0.590 -6.489 1.00 0.55 O ATOM 672 CB VAL A 43 -3.501 -1.795 -5.438 1.00 0.53 C ATOM 673 CG1 VAL A 43 -4.992 -1.856 -5.737 1.00 0.62 C ATOM 674 CG2 VAL A 43 -2.979 -3.164 -5.026 1.00 0.56 C ATOM 0 H VAL A 43 -1.005 -1.184 -5.480 1.00 0.57 H new ATOM 0 HA VAL A 43 -2.927 -1.921 -7.522 1.00 0.58 H new ATOM 0 HB VAL A 43 -3.345 -1.105 -4.609 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -5.524 -2.227 -4.861 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -5.354 -0.859 -5.986 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -5.167 -2.527 -6.578 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -3.534 -3.519 -4.158 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -3.107 -3.865 -5.850 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -1.921 -3.089 -4.774 1.00 0.56 H new ATOM 684 N ALA A 44 -2.461 0.857 -7.838 1.00 0.62 N ATOM 685 CA ALA A 44 -2.831 2.217 -8.219 1.00 0.63 C ATOM 686 C ALA A 44 -3.056 3.091 -6.996 1.00 0.50 C ATOM 687 O ALA A 44 -4.141 3.637 -6.802 1.00 0.51 O ATOM 688 CB ALA A 44 -4.073 2.202 -9.097 1.00 0.75 C ATOM 0 H ALA A 44 -1.602 0.515 -8.269 1.00 0.62 H new ATOM 0 HA ALA A 44 -2.004 2.643 -8.787 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -4.336 3.223 -9.373 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -3.874 1.623 -9.999 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -4.900 1.749 -8.550 1.00 0.75 H new ATOM 694 N GLU A 45 -2.024 3.218 -6.173 1.00 0.46 N ATOM 695 CA GLU A 45 -2.116 4.024 -4.968 1.00 0.37 C ATOM 696 C GLU A 45 -2.503 5.459 -5.294 1.00 0.35 C ATOM 697 O GLU A 45 -3.355 6.042 -4.629 1.00 0.39 O ATOM 698 CB GLU A 45 -0.789 3.972 -4.177 1.00 0.48 C ATOM 699 CG GLU A 45 -0.433 5.248 -3.414 1.00 0.57 C ATOM 700 CD GLU A 45 0.583 5.011 -2.315 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.012 3.849 -2.144 1.00 1.21 O ATOM 702 OE2 GLU A 45 0.951 5.984 -1.625 1.00 1.28 O ATOM 0 H GLU A 45 -1.117 2.774 -6.319 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.903 3.606 -4.341 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.840 3.146 -3.467 1.00 0.48 H new ATOM 0 HB3 GLU A 45 0.020 3.746 -4.871 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -0.040 5.986 -4.113 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.339 5.671 -2.980 1.00 0.57 H new ATOM 709 N ASP A 46 -1.861 6.035 -6.297 1.00 0.38 N ATOM 710 CA ASP A 46 -2.137 7.414 -6.665 1.00 0.43 C ATOM 711 C ASP A 46 -3.396 7.564 -7.522 1.00 0.45 C ATOM 712 O ASP A 46 -3.584 8.600 -8.158 1.00 0.67 O ATOM 713 CB ASP A 46 -0.939 8.015 -7.405 1.00 0.57 C ATOM 714 CG ASP A 46 0.297 8.105 -6.533 1.00 1.40 C ATOM 715 OD1 ASP A 46 0.212 7.734 -5.342 1.00 2.07 O ATOM 716 OD2 ASP A 46 1.352 8.541 -7.039 1.00 2.14 O ATOM 0 H ASP A 46 -1.151 5.574 -6.867 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.313 7.953 -5.734 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -0.717 7.408 -8.283 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -1.200 9.011 -7.763 1.00 0.57 H new ATOM 721 N VAL A 47 -4.265 6.552 -7.549 1.00 0.35 N ATOM 722 CA VAL A 47 -5.482 6.649 -8.347 1.00 0.41 C ATOM 723 C VAL A 47 -6.718 6.605 -7.467 1.00 0.41 C ATOM 724 O VAL A 47 -7.603 7.453 -7.582 1.00 0.51 O ATOM 725 CB VAL A 47 -5.556 5.515 -9.388 1.00 0.50 C ATOM 726 CG1 VAL A 47 -6.839 5.609 -10.201 1.00 0.59 C ATOM 727 CG2 VAL A 47 -4.337 5.548 -10.297 1.00 0.56 C ATOM 0 H VAL A 47 -4.151 5.676 -7.039 1.00 0.35 H new ATOM 0 HA VAL A 47 -5.450 7.606 -8.867 1.00 0.41 H new ATOM 0 HB VAL A 47 -5.563 4.563 -8.858 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -6.869 4.798 -10.929 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -7.698 5.530 -9.535 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -6.870 6.566 -10.722 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -4.405 4.741 -11.026 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -4.297 6.505 -10.818 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -3.434 5.422 -9.700 1.00 0.56 H new ATOM 737 N ALA A 48 -6.776 5.622 -6.589 1.00 0.38 N ATOM 738 CA ALA A 48 -7.909 5.489 -5.696 1.00 0.44 C ATOM 739 C ALA A 48 -7.744 6.373 -4.458 1.00 0.39 C ATOM 740 O ALA A 48 -8.702 6.594 -3.718 1.00 0.46 O ATOM 741 CB ALA A 48 -8.117 4.033 -5.325 1.00 0.52 C ATOM 0 H ALA A 48 -6.056 4.908 -6.476 1.00 0.38 H new ATOM 0 HA ALA A 48 -8.803 5.834 -6.215 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.971 3.947 -4.654 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -8.304 3.451 -6.227 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -7.225 3.653 -4.827 1.00 0.52 H new ATOM 747 N LYS A 49 -6.529 6.895 -4.238 1.00 0.35 N ATOM 748 CA LYS A 49 -6.276 7.767 -3.090 1.00 0.41 C ATOM 749 C LYS A 49 -7.281 8.896 -3.072 1.00 0.43 C ATOM 750 O LYS A 49 -7.933 9.153 -2.063 1.00 0.59 O ATOM 751 CB LYS A 49 -4.845 8.334 -3.119 1.00 0.49 C ATOM 752 CG LYS A 49 -4.588 9.375 -4.199 1.00 1.19 C ATOM 753 CD LYS A 49 -3.161 9.897 -4.134 1.00 1.51 C ATOM 754 CE LYS A 49 -2.903 10.655 -2.842 1.00 1.95 C ATOM 755 NZ LYS A 49 -1.510 11.177 -2.772 1.00 2.65 N ATOM 0 H LYS A 49 -5.718 6.730 -4.833 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.381 7.172 -2.183 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.626 8.778 -2.148 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.146 7.509 -3.257 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -4.773 8.938 -5.180 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.286 10.204 -4.082 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -2.464 9.063 -4.213 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -2.973 10.552 -4.985 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -3.606 11.484 -2.761 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -3.087 9.997 -1.992 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -1.375 11.687 -1.876 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -0.839 10.384 -2.823 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -1.342 11.825 -3.568 1.00 2.65 H new ATOM 769 N ASP A 50 -7.407 9.557 -4.204 1.00 0.41 N ATOM 770 CA ASP A 50 -8.322 10.664 -4.341 1.00 0.50 C ATOM 771 C ASP A 50 -9.770 10.222 -4.202 1.00 0.51 C ATOM 772 O ASP A 50 -10.642 11.021 -3.859 1.00 0.68 O ATOM 773 CB ASP A 50 -8.089 11.345 -5.686 1.00 0.58 C ATOM 774 CG ASP A 50 -6.889 12.273 -5.663 1.00 1.27 C ATOM 775 OD1 ASP A 50 -6.244 12.384 -4.600 1.00 1.69 O ATOM 776 OD2 ASP A 50 -6.596 12.889 -6.710 1.00 1.96 O ATOM 0 H ASP A 50 -6.879 9.341 -5.050 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.130 11.373 -3.535 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -7.943 10.586 -6.454 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.978 11.912 -5.962 1.00 0.58 H new ATOM 781 N TYR A 51 -10.026 8.952 -4.472 1.00 0.51 N ATOM 782 CA TYR A 51 -11.375 8.424 -4.376 1.00 0.57 C ATOM 783 C TYR A 51 -11.946 8.588 -2.974 1.00 0.52 C ATOM 784 O TYR A 51 -13.020 9.159 -2.796 1.00 0.58 O ATOM 785 CB TYR A 51 -11.403 6.959 -4.729 1.00 0.66 C ATOM 786 CG TYR A 51 -12.809 6.409 -4.795 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.661 6.769 -5.832 1.00 1.08 C ATOM 788 CD2 TYR A 51 -13.294 5.557 -3.812 1.00 0.72 C ATOM 789 CE1 TYR A 51 -14.956 6.290 -5.890 1.00 1.16 C ATOM 790 CE2 TYR A 51 -14.588 5.072 -3.867 1.00 0.78 C ATOM 791 CZ TYR A 51 -15.414 5.442 -4.906 1.00 0.86 C ATOM 792 OH TYR A 51 -16.703 4.962 -4.961 1.00 0.99 O ATOM 0 H TYR A 51 -9.321 8.272 -4.758 1.00 0.51 H new ATOM 0 HA TYR A 51 -11.983 8.992 -5.080 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -10.912 6.810 -5.691 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.831 6.399 -3.989 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.305 7.434 -6.605 1.00 1.08 H new ATOM 0 HD2 TYR A 51 -12.652 5.269 -2.993 1.00 0.72 H new ATOM 0 HE1 TYR A 51 -15.606 6.579 -6.703 1.00 1.16 H new ATOM 0 HE2 TYR A 51 -14.950 4.405 -3.098 1.00 0.78 H new ATOM 0 HH TYR A 51 -16.867 4.376 -4.193 1.00 0.99 H new ATOM 802 N GLU A 52 -11.231 8.067 -1.983 1.00 0.49 N ATOM 803 CA GLU A 52 -11.688 8.146 -0.600 1.00 0.58 C ATOM 804 C GLU A 52 -11.135 9.381 0.073 1.00 0.57 C ATOM 805 O GLU A 52 -11.889 10.252 0.505 1.00 0.66 O ATOM 806 CB GLU A 52 -11.256 6.914 0.190 1.00 0.78 C ATOM 807 CG GLU A 52 -12.257 6.509 1.258 1.00 1.39 C ATOM 808 CD GLU A 52 -11.616 6.207 2.593 1.00 2.19 C ATOM 809 OE1 GLU A 52 -10.825 5.244 2.669 1.00 2.81 O ATOM 810 OE2 GLU A 52 -11.904 6.934 3.564 1.00 2.76 O ATOM 0 H GLU A 52 -10.339 7.589 -2.109 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.777 8.196 -0.617 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -11.111 6.081 -0.498 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -10.292 7.111 0.660 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -12.986 7.309 1.385 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.805 5.630 0.918 1.00 1.39 H new ATOM 817 N ASP A 53 -9.803 9.431 0.173 1.00 0.57 N ATOM 818 CA ASP A 53 -9.096 10.552 0.811 1.00 0.66 C ATOM 819 C ASP A 53 -9.839 11.876 0.583 1.00 0.78 C ATOM 820 O ASP A 53 -9.891 12.736 1.462 1.00 0.99 O ATOM 821 CB ASP A 53 -7.627 10.616 0.309 1.00 0.69 C ATOM 822 CG ASP A 53 -7.363 11.625 -0.807 1.00 1.27 C ATOM 823 OD1 ASP A 53 -7.734 12.804 -0.641 1.00 1.61 O ATOM 824 OD2 ASP A 53 -6.822 11.226 -1.860 1.00 2.12 O ATOM 0 H ASP A 53 -9.185 8.701 -0.183 1.00 0.57 H new ATOM 0 HA ASP A 53 -9.073 10.384 1.888 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -6.982 10.856 1.154 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.337 9.626 -0.042 1.00 0.69 H new ATOM 829 N GLY A 54 -10.435 12.007 -0.601 1.00 0.76 N ATOM 830 CA GLY A 54 -11.196 13.198 -0.930 1.00 0.99 C ATOM 831 C GLY A 54 -12.648 13.078 -0.500 1.00 1.06 C ATOM 832 O GLY A 54 -13.206 14.000 0.095 1.00 1.27 O ATOM 0 H GLY A 54 -10.403 11.305 -1.340 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -10.744 14.063 -0.445 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.149 13.374 -2.005 1.00 0.99 H new ATOM 836 N LEU A 55 -13.256 11.928 -0.793 1.00 0.96 N ATOM 837 CA LEU A 55 -14.646 11.675 -0.424 1.00 1.08 C ATOM 838 C LEU A 55 -14.773 11.471 1.084 1.00 1.17 C ATOM 839 O LEU A 55 -14.983 12.430 1.828 1.00 1.46 O ATOM 840 CB LEU A 55 -15.192 10.459 -1.178 1.00 1.14 C ATOM 841 CG LEU A 55 -15.661 10.737 -2.611 1.00 1.50 C ATOM 842 CD1 LEU A 55 -14.571 11.424 -3.422 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.092 9.445 -3.287 1.00 2.04 C ATOM 0 H LEU A 55 -12.805 11.157 -1.286 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.238 12.546 -0.704 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.418 9.692 -1.208 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.028 10.046 -0.613 1.00 1.14 H new ATOM 0 HG LEU A 55 -16.517 11.409 -2.562 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -14.932 11.609 -4.434 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -14.310 12.372 -2.951 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -13.690 10.784 -3.462 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -16.422 9.659 -4.304 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -15.251 8.752 -3.317 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -16.912 8.997 -2.726 1.00 2.04 H new ATOM 855 N GLU A 56 -14.636 10.227 1.537 1.00 1.14 N ATOM 856 CA GLU A 56 -14.727 9.927 2.959 1.00 1.35 C ATOM 857 C GLU A 56 -13.461 10.388 3.681 1.00 1.40 C ATOM 858 O GLU A 56 -12.734 9.582 4.259 1.00 1.53 O ATOM 859 CB GLU A 56 -14.943 8.427 3.189 1.00 1.50 C ATOM 860 CG GLU A 56 -15.113 8.054 4.658 1.00 2.03 C ATOM 861 CD GLU A 56 -15.110 6.556 4.889 1.00 2.47 C ATOM 862 OE1 GLU A 56 -14.189 5.883 4.387 1.00 2.88 O ATOM 863 OE2 GLU A 56 -16.016 6.059 5.591 1.00 2.96 O ATOM 0 H GLU A 56 -14.463 9.417 0.942 1.00 1.14 H new ATOM 0 HA GLU A 56 -15.584 10.465 3.364 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -15.826 8.107 2.637 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -14.095 7.879 2.779 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -14.310 8.508 5.238 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -16.049 8.472 5.028 1.00 2.03 H new ATOM 870 N TYR A 57 -13.192 11.688 3.631 1.00 1.40 N ATOM 871 CA TYR A 57 -12.005 12.245 4.273 1.00 1.54 C ATOM 872 C TYR A 57 -11.979 11.903 5.760 1.00 1.86 C ATOM 873 O TYR A 57 -10.931 12.129 6.400 1.00 2.28 O ATOM 874 CB TYR A 57 -11.958 13.762 4.085 1.00 1.67 C ATOM 875 CG TYR A 57 -10.760 14.416 4.736 1.00 2.04 C ATOM 876 CD1 TYR A 57 -9.489 13.874 4.597 1.00 2.75 C ATOM 877 CD2 TYR A 57 -10.902 15.574 5.490 1.00 2.29 C ATOM 878 CE1 TYR A 57 -8.392 14.469 5.191 1.00 3.60 C ATOM 879 CE2 TYR A 57 -9.809 16.175 6.086 1.00 3.06 C ATOM 880 CZ TYR A 57 -8.557 15.618 5.935 1.00 3.70 C ATOM 881 OH TYR A 57 -7.467 16.213 6.527 1.00 4.67 O ATOM 882 OXT TYR A 57 -13.010 11.417 6.271 1.00 2.26 O ATOM 0 H TYR A 57 -13.777 12.374 3.155 1.00 1.40 H new ATOM 0 HA TYR A 57 -11.128 11.802 3.801 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -11.950 13.987 3.019 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -12.868 14.199 4.496 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -9.356 12.974 4.016 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -11.882 16.012 5.613 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -7.410 14.036 5.073 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -9.935 17.077 6.667 1.00 3.06 H new ATOM 0 HH TYR A 57 -7.755 17.013 7.013 1.00 4.67 H new