USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=10 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 34:sc= -4.83! USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 0.207 (180deg=0.144) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.044 (180deg=-0.297) USER MOD Single : A 21 LYS NZ :NH3+ 167:sc= -0.0357 (180deg=-0.196) USER MOD Single : A 25 TYR OH : rot -141:sc= -2.33 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.288 USER MOD Single : A 39 LYS NZ :NH3+ -164:sc= -0.0863 (180deg=-0.481) USER MOD Single : A 42 HIS : no HD1:sc= -4.54 K(o=-4.5,f=-1) USER MOD Single : A 49 LYS NZ :NH3+ -149:sc= -3.24! (180deg=-4.85!) 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 -18.328 8.536 3.683 1.00 1.80 N ATOM 39 CA VAL A 4 -19.261 9.037 2.693 1.00 1.52 C ATOM 40 C VAL A 4 -20.162 7.918 2.138 1.00 1.35 C ATOM 41 O VAL A 4 -21.163 7.557 2.757 1.00 1.75 O ATOM 42 CB VAL A 4 -18.524 9.777 1.551 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.502 10.235 0.481 1.00 2.08 C ATOM 44 CG2 VAL A 4 -17.747 10.961 2.107 1.00 1.97 C ATOM 0 HA VAL A 4 -19.908 9.756 3.196 1.00 1.52 H new ATOM 0 HB VAL A 4 -17.821 9.083 1.090 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -18.960 10.752 -0.310 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -20.016 9.369 0.063 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.233 10.912 0.922 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.233 11.473 1.294 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.436 11.652 2.593 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.015 10.607 2.833 1.00 1.97 H new ATOM 54 N PHE A 5 -19.815 7.394 0.957 1.00 1.32 N ATOM 55 CA PHE A 5 -20.601 6.359 0.325 1.00 1.88 C ATOM 56 C PHE A 5 -20.751 5.153 1.232 1.00 1.68 C ATOM 57 O PHE A 5 -19.944 4.938 2.139 1.00 1.78 O ATOM 58 CB PHE A 5 -19.994 5.943 -1.013 1.00 2.50 C ATOM 59 CG PHE A 5 -20.323 6.892 -2.129 1.00 2.99 C ATOM 60 CD1 PHE A 5 -19.652 8.099 -2.239 1.00 3.34 C ATOM 61 CD2 PHE A 5 -21.300 6.582 -3.063 1.00 3.37 C ATOM 62 CE1 PHE A 5 -19.948 8.981 -3.261 1.00 4.01 C ATOM 63 CE2 PHE A 5 -21.598 7.460 -4.087 1.00 3.96 C ATOM 64 CZ PHE A 5 -20.939 8.638 -4.201 1.00 4.27 C ATOM 0 H PHE A 5 -18.991 7.679 0.428 1.00 1.32 H new ATOM 0 HA PHE A 5 -21.592 6.772 0.138 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -18.911 5.876 -0.909 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -20.352 4.947 -1.274 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -18.889 8.354 -1.518 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -21.833 5.645 -2.989 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -19.425 9.923 -3.338 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -22.364 7.205 -4.804 1.00 3.96 H new ATOM 0 HZ PHE A 5 -21.173 9.313 -5.011 1.00 4.27 H new ATOM 74 N GLU A 6 -21.772 4.358 0.969 1.00 1.60 N ATOM 75 CA GLU A 6 -22.022 3.154 1.741 1.00 1.52 C ATOM 76 C GLU A 6 -20.755 2.310 1.815 1.00 1.24 C ATOM 77 O GLU A 6 -20.423 1.743 2.856 1.00 1.24 O ATOM 78 CB GLU A 6 -23.142 2.365 1.080 1.00 1.66 C ATOM 79 CG GLU A 6 -24.440 3.144 0.951 1.00 2.10 C ATOM 80 CD GLU A 6 -25.561 2.314 0.359 1.00 2.44 C ATOM 81 OE1 GLU A 6 -25.902 1.269 0.951 1.00 2.84 O ATOM 82 OE2 GLU A 6 -26.100 2.710 -0.696 1.00 2.75 O ATOM 0 H GLU A 6 -22.446 4.526 0.222 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.317 3.423 2.755 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -22.817 2.050 0.088 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -23.327 1.459 1.658 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -24.741 3.506 1.934 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -24.273 4.021 0.325 1.00 2.10 H new ATOM 89 N TYR A 7 -20.041 2.264 0.694 1.00 1.11 N ATOM 90 CA TYR A 7 -18.784 1.533 0.593 1.00 0.94 C ATOM 91 C TYR A 7 -18.964 0.018 0.628 1.00 0.89 C ATOM 92 O TYR A 7 -18.400 -0.669 1.479 1.00 1.24 O ATOM 93 CB TYR A 7 -17.828 2.009 1.688 1.00 1.04 C ATOM 94 CG TYR A 7 -16.850 3.050 1.189 1.00 0.98 C ATOM 95 CD1 TYR A 7 -16.129 2.847 0.018 1.00 0.85 C ATOM 96 CD2 TYR A 7 -16.638 4.232 1.889 1.00 1.26 C ATOM 97 CE1 TYR A 7 -15.238 3.787 -0.443 1.00 1.02 C ATOM 98 CE2 TYR A 7 -15.747 5.179 1.429 1.00 1.37 C ATOM 99 CZ TYR A 7 -15.052 4.953 0.264 1.00 1.27 C ATOM 100 OH TYR A 7 -14.183 5.901 -0.204 1.00 1.49 O ATOM 0 H TYR A 7 -20.318 2.732 -0.169 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.354 1.751 -0.385 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -18.405 2.423 2.515 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.276 1.155 2.081 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.271 1.934 -0.540 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -17.179 4.411 2.806 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -14.687 3.611 -1.355 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -15.596 6.095 1.982 1.00 1.37 H new ATOM 0 HH TYR A 7 -14.205 5.910 -1.184 1.00 1.49 H new ATOM 110 N ALA A 8 -19.730 -0.495 -0.329 1.00 0.77 N ATOM 111 CA ALA A 8 -19.974 -1.921 -0.468 1.00 0.72 C ATOM 112 C ALA A 8 -19.677 -2.283 -1.911 1.00 0.62 C ATOM 113 O ALA A 8 -20.528 -2.802 -2.632 1.00 0.69 O ATOM 114 CB ALA A 8 -21.404 -2.279 -0.092 1.00 0.89 C ATOM 0 H ALA A 8 -20.201 0.073 -1.033 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.333 -2.485 0.209 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.553 -3.353 -0.207 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.589 -1.996 0.944 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.096 -1.745 -0.743 1.00 0.89 H new ATOM 120 N GLU A 9 -18.461 -1.968 -2.327 1.00 0.57 N ATOM 121 CA GLU A 9 -18.026 -2.211 -3.686 1.00 0.59 C ATOM 122 C GLU A 9 -17.617 -3.663 -3.842 1.00 0.51 C ATOM 123 O GLU A 9 -17.818 -4.272 -4.892 1.00 0.56 O ATOM 124 CB GLU A 9 -16.895 -1.256 -4.107 1.00 0.71 C ATOM 125 CG GLU A 9 -16.310 -0.385 -3.000 1.00 0.64 C ATOM 126 CD GLU A 9 -15.752 0.925 -3.507 1.00 0.75 C ATOM 127 OE1 GLU A 9 -15.791 1.148 -4.735 1.00 1.19 O ATOM 128 OE2 GLU A 9 -15.245 1.717 -2.685 1.00 1.28 O ATOM 0 H GLU A 9 -17.753 -1.538 -1.732 1.00 0.57 H new ATOM 0 HA GLU A 9 -18.863 -2.010 -4.355 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -16.089 -1.848 -4.541 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -17.271 -0.604 -4.895 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -17.084 -0.181 -2.260 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -15.520 -0.937 -2.491 1.00 0.64 H new ATOM 135 N VAL A 10 -17.078 -4.208 -2.762 1.00 0.43 N ATOM 136 CA VAL A 10 -16.668 -5.605 -2.702 1.00 0.42 C ATOM 137 C VAL A 10 -15.864 -6.024 -3.908 1.00 0.46 C ATOM 138 O VAL A 10 -16.153 -7.033 -4.545 1.00 0.53 O ATOM 139 CB VAL A 10 -17.896 -6.486 -2.532 1.00 0.52 C ATOM 140 CG1 VAL A 10 -18.799 -6.453 -3.758 1.00 0.94 C ATOM 141 CG2 VAL A 10 -17.511 -7.909 -2.161 1.00 1.06 C ATOM 0 H VAL A 10 -16.911 -3.692 -1.898 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.011 -5.725 -1.841 1.00 0.42 H new ATOM 0 HB VAL A 10 -18.472 -6.073 -1.704 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -19.663 -7.097 -3.591 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.136 -5.432 -3.934 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.245 -6.807 -4.627 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -18.412 -8.512 -2.047 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -16.887 -8.334 -2.947 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -16.957 -7.903 -1.222 1.00 1.06 H new ATOM 151 N ASP A 11 -14.852 -5.224 -4.187 1.00 0.45 N ATOM 152 CA ASP A 11 -13.926 -5.427 -5.319 1.00 0.53 C ATOM 153 C ASP A 11 -13.350 -4.092 -5.845 1.00 0.54 C ATOM 154 O ASP A 11 -12.429 -4.097 -6.662 1.00 0.68 O ATOM 155 CB ASP A 11 -14.595 -6.177 -6.489 1.00 0.64 C ATOM 156 CG ASP A 11 -13.711 -6.258 -7.722 1.00 1.20 C ATOM 157 OD1 ASP A 11 -12.606 -6.831 -7.623 1.00 1.69 O ATOM 158 OD2 ASP A 11 -14.124 -5.745 -8.782 1.00 1.94 O ATOM 0 H ASP A 11 -14.635 -4.396 -3.632 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.112 -6.036 -4.926 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -14.854 -7.186 -6.167 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -15.528 -5.676 -6.749 1.00 0.64 H new ATOM 163 N GLU A 12 -13.952 -2.958 -5.457 1.00 0.49 N ATOM 164 CA GLU A 12 -13.537 -1.639 -5.994 1.00 0.54 C ATOM 165 C GLU A 12 -13.009 -0.662 -4.939 1.00 0.50 C ATOM 166 O GLU A 12 -13.525 0.435 -4.803 1.00 0.60 O ATOM 167 CB GLU A 12 -14.740 -0.990 -6.650 1.00 0.64 C ATOM 168 CG GLU A 12 -15.551 -1.926 -7.529 1.00 1.27 C ATOM 169 CD GLU A 12 -14.730 -2.542 -8.647 1.00 1.74 C ATOM 170 OE1 GLU A 12 -13.528 -2.222 -8.746 1.00 2.23 O ATOM 171 OE2 GLU A 12 -15.292 -3.342 -9.423 1.00 2.26 O ATOM 0 H GLU A 12 -14.717 -2.919 -4.784 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.720 -1.837 -6.687 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -15.389 -0.586 -5.873 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -14.401 -0.147 -7.252 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -15.972 -2.721 -6.914 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -16.389 -1.378 -7.959 1.00 1.27 H new ATOM 178 N ILE A 13 -11.983 -1.066 -4.231 1.00 0.42 N ATOM 179 CA ILE A 13 -11.346 -0.253 -3.166 1.00 0.38 C ATOM 180 C ILE A 13 -12.323 0.648 -2.400 1.00 0.39 C ATOM 181 O ILE A 13 -12.911 1.583 -2.932 1.00 0.52 O ATOM 182 CB ILE A 13 -10.191 0.611 -3.705 1.00 0.48 C ATOM 183 CG1 ILE A 13 -10.656 1.476 -4.885 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.018 -0.274 -4.101 1.00 0.95 C ATOM 185 CD1 ILE A 13 -10.797 0.725 -6.192 1.00 1.56 C ATOM 0 H ILE A 13 -11.544 -1.977 -4.362 1.00 0.42 H new ATOM 0 HA ILE A 13 -10.957 -0.992 -2.466 1.00 0.38 H new ATOM 0 HB ILE A 13 -9.862 1.286 -2.914 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -11.616 1.927 -4.633 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -9.947 2.292 -5.023 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.206 0.346 -4.481 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -8.672 -0.831 -3.230 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.334 -0.972 -4.876 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -11.129 1.411 -6.972 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -9.834 0.297 -6.471 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -11.529 -0.074 -6.075 1.00 1.56 H new ATOM 197 N VAL A 14 -12.438 0.361 -1.113 1.00 0.33 N ATOM 198 CA VAL A 14 -13.292 1.086 -0.203 1.00 0.37 C ATOM 199 C VAL A 14 -12.471 2.035 0.650 1.00 0.37 C ATOM 200 O VAL A 14 -12.964 3.092 1.038 1.00 0.48 O ATOM 201 CB VAL A 14 -14.080 0.073 0.683 1.00 0.38 C ATOM 202 CG1 VAL A 14 -14.107 0.434 2.173 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.491 -0.101 0.186 1.00 0.51 C ATOM 0 H VAL A 14 -11.926 -0.401 -0.668 1.00 0.33 H new ATOM 0 HA VAL A 14 -14.005 1.684 -0.771 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.532 -0.865 0.593 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.674 -0.319 2.720 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -13.088 0.470 2.557 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.579 1.408 2.303 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.016 -0.813 0.823 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -16.007 0.859 0.212 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.473 -0.475 -0.838 1.00 0.51 H new ATOM 213 N GLU A 15 -11.231 1.658 0.977 1.00 0.28 N ATOM 214 CA GLU A 15 -10.435 2.541 1.825 1.00 0.30 C ATOM 215 C GLU A 15 -9.026 2.793 1.290 1.00 0.31 C ATOM 216 O GLU A 15 -8.736 2.533 0.122 1.00 0.56 O ATOM 217 CB GLU A 15 -10.353 2.000 3.251 1.00 0.33 C ATOM 218 CG GLU A 15 -10.720 3.045 4.289 1.00 0.77 C ATOM 219 CD GLU A 15 -10.677 2.506 5.706 1.00 1.01 C ATOM 220 OE1 GLU A 15 -9.591 2.066 6.141 1.00 1.44 O ATOM 221 OE2 GLU A 15 -11.727 2.523 6.381 1.00 1.34 O ATOM 0 H GLU A 15 -10.777 0.793 0.684 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.955 3.499 1.822 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -11.020 1.143 3.350 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.342 1.641 3.443 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -10.036 3.889 4.205 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -11.720 3.423 4.079 1.00 0.77 H new ATOM 228 N LYS A 16 -8.156 3.321 2.167 1.00 0.26 N ATOM 229 CA LYS A 16 -6.777 3.636 1.795 1.00 0.29 C ATOM 230 C LYS A 16 -6.011 4.288 2.948 1.00 0.47 C ATOM 231 O LYS A 16 -6.620 4.788 3.892 1.00 0.82 O ATOM 232 CB LYS A 16 -6.765 4.607 0.626 1.00 0.45 C ATOM 233 CG LYS A 16 -7.303 5.985 0.986 1.00 0.89 C ATOM 234 CD LYS A 16 -6.271 7.080 0.767 1.00 1.44 C ATOM 235 CE LYS A 16 -5.004 6.825 1.563 1.00 2.23 C ATOM 236 NZ LYS A 16 -4.023 7.935 1.418 1.00 3.04 N ATOM 0 H LYS A 16 -8.388 3.537 3.137 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.296 2.694 1.531 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.745 4.708 0.256 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.360 4.193 -0.188 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -8.187 6.196 0.385 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -7.618 5.989 2.029 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -6.028 7.144 -0.294 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -6.694 8.042 1.055 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -5.256 6.699 2.616 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -4.548 5.892 1.231 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -3.277 7.835 2.136 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -3.597 7.900 0.470 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -4.508 8.846 1.547 1.00 3.04 H new ATOM 250 N ARG A 17 -4.669 4.321 2.839 1.00 0.44 N ATOM 251 CA ARG A 17 -3.809 4.962 3.847 1.00 0.63 C ATOM 252 C ARG A 17 -2.376 4.448 3.746 1.00 1.08 C ATOM 253 O ARG A 17 -2.126 3.260 3.946 1.00 1.89 O ATOM 254 CB ARG A 17 -4.332 4.723 5.269 1.00 1.24 C ATOM 255 CG ARG A 17 -4.649 3.266 5.564 1.00 2.28 C ATOM 256 CD ARG A 17 -5.163 3.084 6.982 1.00 3.13 C ATOM 257 NE ARG A 17 -6.375 3.860 7.228 1.00 3.73 N ATOM 258 CZ ARG A 17 -7.028 3.857 8.385 1.00 4.40 C ATOM 259 NH1 ARG A 17 -6.589 3.118 9.394 1.00 4.67 N ATOM 260 NH2 ARG A 17 -8.120 4.594 8.535 1.00 5.19 N ATOM 0 H ARG A 17 -4.157 3.909 2.059 1.00 0.44 H new ATOM 0 HA ARG A 17 -3.825 6.033 3.644 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -3.590 5.077 5.984 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -5.231 5.320 5.422 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -5.395 2.904 4.856 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -3.754 2.661 5.420 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -5.366 2.028 7.161 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -4.390 3.385 7.689 1.00 3.13 H new ATOM 0 HE ARG A 17 -6.741 4.436 6.470 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -5.749 2.551 9.283 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -7.091 3.117 10.282 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -8.460 5.165 7.761 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -8.620 4.590 9.424 1.00 5.19 H new ATOM 274 N GLY A 18 -1.433 5.335 3.422 1.00 1.31 N ATOM 275 CA GLY A 18 -0.040 4.901 3.292 1.00 2.00 C ATOM 276 C GLY A 18 0.789 5.941 2.589 1.00 2.22 C ATOM 277 O GLY A 18 0.927 7.044 3.112 1.00 2.45 O ATOM 0 H GLY A 18 -1.599 6.327 3.250 1.00 1.31 H new ATOM 0 HA2 GLY A 18 0.377 4.706 4.280 1.00 2.00 H new ATOM 0 HA3 GLY A 18 0.002 3.963 2.738 1.00 2.00 H new ATOM 281 N LYS A 19 1.301 5.650 1.402 1.00 2.48 N ATOM 282 CA LYS A 19 2.063 6.646 0.619 1.00 2.97 C ATOM 283 C LYS A 19 3.422 6.978 1.216 1.00 2.66 C ATOM 284 O LYS A 19 4.414 6.334 0.876 1.00 2.54 O ATOM 285 CB LYS A 19 1.252 7.933 0.477 1.00 3.46 C ATOM 286 CG LYS A 19 1.968 9.014 -0.315 1.00 4.17 C ATOM 287 CD LYS A 19 2.231 8.575 -1.746 1.00 4.98 C ATOM 288 CE LYS A 19 0.933 8.345 -2.502 1.00 5.96 C ATOM 289 NZ LYS A 19 0.103 9.580 -2.566 1.00 6.54 N ATOM 0 H LYS A 19 1.210 4.740 0.951 1.00 2.48 H new ATOM 0 HA LYS A 19 2.242 6.191 -0.355 1.00 2.97 H new ATOM 0 HB2 LYS A 19 0.304 7.704 -0.010 1.00 3.46 H new ATOM 0 HB3 LYS A 19 1.016 8.316 1.470 1.00 3.46 H new ATOM 0 HG2 LYS A 19 1.367 9.923 -0.317 1.00 4.17 H new ATOM 0 HG3 LYS A 19 2.913 9.257 0.171 1.00 4.17 H new ATOM 0 HD2 LYS A 19 2.823 9.334 -2.258 1.00 4.98 H new ATOM 0 HD3 LYS A 19 2.821 7.658 -1.745 1.00 4.98 H new ATOM 0 HE2 LYS A 19 1.157 8.005 -3.513 1.00 5.96 H new ATOM 0 HE3 LYS A 19 0.366 7.551 -2.017 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 -0.646 9.458 -3.277 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 -0.327 9.758 -1.636 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 0.702 10.388 -2.830 1.00 6.54 H new ATOM 303 N GLY A 20 3.491 7.956 2.114 1.00 2.95 N ATOM 304 CA GLY A 20 4.770 8.278 2.717 1.00 3.08 C ATOM 305 C GLY A 20 5.456 7.034 3.252 1.00 2.93 C ATOM 306 O GLY A 20 6.676 6.996 3.410 1.00 3.38 O ATOM 0 H GLY A 20 2.702 8.520 2.429 1.00 2.95 H new ATOM 0 HA2 GLY A 20 5.411 8.761 1.979 1.00 3.08 H new ATOM 0 HA3 GLY A 20 4.623 8.992 3.527 1.00 3.08 H new ATOM 310 N LYS A 21 4.642 6.023 3.551 1.00 2.71 N ATOM 311 CA LYS A 21 5.125 4.771 4.098 1.00 2.99 C ATOM 312 C LYS A 21 4.364 3.577 3.511 1.00 2.67 C ATOM 313 O LYS A 21 3.759 2.812 4.262 1.00 3.19 O ATOM 314 CB LYS A 21 4.932 4.805 5.607 1.00 3.64 C ATOM 315 CG LYS A 21 5.840 5.796 6.315 1.00 4.42 C ATOM 316 CD LYS A 21 5.625 5.775 7.819 1.00 5.23 C ATOM 317 CE LYS A 21 5.929 4.405 8.405 1.00 5.87 C ATOM 318 NZ LYS A 21 7.335 3.990 8.145 1.00 6.40 N ATOM 0 H LYS A 21 3.631 6.056 3.418 1.00 2.71 H new ATOM 0 HA LYS A 21 6.178 4.653 3.843 1.00 2.99 H new ATOM 0 HB2 LYS A 21 3.894 5.055 5.826 1.00 3.64 H new ATOM 0 HB3 LYS A 21 5.112 3.808 6.010 1.00 3.64 H new ATOM 0 HG2 LYS A 21 6.881 5.560 6.092 1.00 4.42 H new ATOM 0 HG3 LYS A 21 5.652 6.800 5.934 1.00 4.42 H new ATOM 0 HD2 LYS A 21 6.263 6.523 8.290 1.00 5.23 H new ATOM 0 HD3 LYS A 21 4.594 6.048 8.044 1.00 5.23 H new ATOM 0 HE2 LYS A 21 5.748 4.422 9.480 1.00 5.87 H new ATOM 0 HE3 LYS A 21 5.248 3.668 7.978 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 7.569 3.168 8.737 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 7.442 3.737 7.142 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 7.977 4.776 8.374 1.00 6.40 H new ATOM 332 N ASP A 22 4.355 3.428 2.180 1.00 2.05 N ATOM 333 CA ASP A 22 3.628 2.345 1.562 1.00 1.82 C ATOM 334 C ASP A 22 2.133 2.535 1.709 1.00 1.49 C ATOM 335 O ASP A 22 1.581 2.649 2.799 1.00 1.91 O ATOM 336 CB ASP A 22 4.050 0.992 2.130 1.00 2.35 C ATOM 337 CG ASP A 22 5.535 0.732 1.967 1.00 2.77 C ATOM 338 OD1 ASP A 22 6.012 0.711 0.814 1.00 3.28 O ATOM 339 OD2 ASP A 22 6.222 0.549 2.995 1.00 3.13 O ATOM 0 H ASP A 22 4.842 4.044 1.528 1.00 2.05 H new ATOM 0 HA ASP A 22 3.873 2.357 0.500 1.00 1.82 H new ATOM 0 HB2 ASP A 22 3.791 0.949 3.188 1.00 2.35 H new ATOM 0 HB3 ASP A 22 3.489 0.201 1.632 1.00 2.35 H new ATOM 344 N VAL A 23 1.534 2.533 0.531 1.00 0.98 N ATOM 345 CA VAL A 23 0.115 2.680 0.344 1.00 0.77 C ATOM 346 C VAL A 23 -0.525 1.413 -0.171 1.00 0.57 C ATOM 347 O VAL A 23 0.136 0.482 -0.633 1.00 0.70 O ATOM 348 CB VAL A 23 -0.226 3.793 -0.672 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.046 4.893 -0.017 1.00 1.50 C ATOM 350 CG2 VAL A 23 1.010 4.373 -1.370 1.00 1.54 C ATOM 0 H VAL A 23 2.045 2.425 -0.345 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.273 2.931 1.331 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.826 3.323 -1.451 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -1.273 5.665 -0.753 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -1.976 4.474 0.368 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -0.478 5.331 0.804 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.702 5.149 -2.070 1.00 1.54 H new ATOM 0 HG22 VAL A 23 1.681 4.802 -0.625 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.527 3.581 -1.911 1.00 1.54 H new ATOM 360 N GLU A 24 -1.840 1.416 -0.060 1.00 0.53 N ATOM 361 CA GLU A 24 -2.663 0.312 -0.475 1.00 0.45 C ATOM 362 C GLU A 24 -4.136 0.696 -0.403 1.00 0.44 C ATOM 363 O GLU A 24 -4.568 1.448 0.472 1.00 0.47 O ATOM 364 CB GLU A 24 -2.344 -0.944 0.348 1.00 0.66 C ATOM 365 CG GLU A 24 -1.671 -0.662 1.688 1.00 1.82 C ATOM 366 CD GLU A 24 -1.558 -1.885 2.572 1.00 2.49 C ATOM 367 OE1 GLU A 24 -2.607 -2.401 3.011 1.00 2.95 O ATOM 368 OE2 GLU A 24 -0.423 -2.328 2.827 1.00 3.03 O ATOM 0 H GLU A 24 -2.367 2.199 0.327 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.441 0.072 -1.515 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -3.269 -1.491 0.527 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.697 -1.595 -0.240 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -0.674 -0.259 1.508 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -2.235 0.107 2.215 1.00 1.82 H new ATOM 375 N TYR A 25 -4.880 0.187 -1.376 1.00 0.44 N ATOM 376 CA TYR A 25 -6.294 0.470 -1.514 1.00 0.46 C ATOM 377 C TYR A 25 -7.021 -0.805 -1.780 1.00 0.50 C ATOM 378 O TYR A 25 -6.860 -1.414 -2.832 1.00 0.76 O ATOM 379 CB TYR A 25 -6.513 1.458 -2.656 1.00 0.46 C ATOM 380 CG TYR A 25 -5.625 2.642 -2.506 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.261 2.512 -2.635 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.140 3.870 -2.183 1.00 0.48 C ATOM 383 CE1 TYR A 25 -3.427 3.572 -2.445 1.00 0.46 C ATOM 384 CE2 TYR A 25 -5.311 4.949 -1.996 1.00 0.56 C ATOM 385 CZ TYR A 25 -3.950 4.799 -2.123 1.00 0.49 C ATOM 386 OH TYR A 25 -3.117 5.877 -1.933 1.00 0.67 O ATOM 0 H TYR A 25 -4.513 -0.437 -2.094 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.675 0.915 -0.595 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.316 0.968 -3.610 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.555 1.778 -2.671 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.843 1.550 -2.892 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.208 3.991 -2.074 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -2.359 3.447 -2.547 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -5.728 5.914 -1.749 1.00 0.56 H new ATOM 0 HH TYR A 25 -3.448 6.419 -1.186 1.00 0.67 H new ATOM 396 N LEU A 26 -7.781 -1.229 -0.792 1.00 0.29 N ATOM 397 CA LEU A 26 -8.497 -2.480 -0.879 1.00 0.30 C ATOM 398 C LEU A 26 -9.229 -2.768 0.416 1.00 0.25 C ATOM 399 O LEU A 26 -8.769 -3.533 1.230 1.00 0.35 O ATOM 400 CB LEU A 26 -7.489 -3.582 -1.199 1.00 0.43 C ATOM 401 CG LEU A 26 -8.015 -5.000 -1.123 1.00 0.86 C ATOM 402 CD1 LEU A 26 -8.717 -5.392 -2.405 1.00 1.45 C ATOM 403 CD2 LEU A 26 -6.890 -5.977 -0.807 1.00 1.65 C ATOM 0 H LEU A 26 -7.918 -0.722 0.083 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.248 -2.429 -1.667 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -7.100 -3.412 -2.203 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -6.648 -3.489 -0.512 1.00 0.43 H new ATOM 0 HG LEU A 26 -8.744 -5.042 -0.314 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -9.084 -6.415 -2.321 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -9.556 -4.719 -2.581 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -8.017 -5.325 -3.238 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -7.291 -6.989 -0.757 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -6.132 -5.925 -1.589 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -6.441 -5.717 0.152 1.00 1.65 H new ATOM 415 N VAL A 27 -10.372 -2.145 0.621 1.00 0.22 N ATOM 416 CA VAL A 27 -11.108 -2.372 1.853 1.00 0.23 C ATOM 417 C VAL A 27 -12.576 -2.647 1.562 1.00 0.22 C ATOM 418 O VAL A 27 -13.480 -2.168 2.246 1.00 0.33 O ATOM 419 CB VAL A 27 -10.955 -1.172 2.800 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.823 -1.311 4.043 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.504 -1.000 3.203 1.00 0.41 C ATOM 0 H VAL A 27 -10.806 -1.492 -0.031 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.691 -3.251 2.344 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.290 -0.288 2.257 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.683 -0.440 4.684 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.870 -1.381 3.749 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -11.538 -2.212 4.587 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.412 -0.146 3.874 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -9.158 -1.900 3.712 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.897 -0.830 2.314 1.00 0.41 H new ATOM 431 N ARG A 28 -12.799 -3.358 0.479 1.00 0.17 N ATOM 432 CA ARG A 28 -14.155 -3.620 0.005 1.00 0.23 C ATOM 433 C ARG A 28 -14.544 -5.078 -0.207 1.00 0.29 C ATOM 434 O ARG A 28 -15.580 -5.542 0.274 1.00 0.51 O ATOM 435 CB ARG A 28 -14.348 -2.896 -1.332 1.00 0.30 C ATOM 436 CG ARG A 28 -13.071 -2.522 -2.127 1.00 0.32 C ATOM 437 CD ARG A 28 -12.138 -3.703 -2.467 1.00 0.44 C ATOM 438 NE ARG A 28 -10.958 -3.356 -3.261 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.480 -4.086 -4.266 1.00 0.88 C ATOM 440 NH1 ARG A 28 -10.934 -5.309 -4.482 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.484 -3.620 -5.008 1.00 1.56 N ATOM 0 H ARG A 28 -12.063 -3.769 -0.096 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.797 -3.262 0.810 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -14.971 -3.524 -1.969 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -14.908 -1.980 -1.142 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.370 -2.037 -3.056 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.507 -1.788 -1.552 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -11.807 -4.164 -1.536 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -12.712 -4.455 -3.008 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.467 -2.493 -3.027 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -11.656 -5.699 -3.876 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.562 -5.862 -5.254 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.085 -2.703 -4.808 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -9.117 -4.179 -5.778 1.00 1.56 H new ATOM 455 N TRP A 29 -13.732 -5.757 -0.976 1.00 0.30 N ATOM 456 CA TRP A 29 -13.948 -7.108 -1.353 1.00 0.36 C ATOM 457 C TRP A 29 -14.447 -7.999 -0.209 1.00 0.37 C ATOM 458 O TRP A 29 -15.648 -8.134 0.021 1.00 0.52 O ATOM 459 CB TRP A 29 -12.678 -7.648 -2.078 1.00 0.44 C ATOM 460 CG TRP A 29 -11.332 -7.626 -1.342 1.00 0.43 C ATOM 461 CD1 TRP A 29 -10.228 -8.351 -1.704 1.00 0.58 C ATOM 462 CD2 TRP A 29 -10.931 -6.888 -0.153 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.194 -8.138 -0.821 1.00 0.60 N ATOM 464 CE2 TRP A 29 -9.592 -7.245 0.130 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.559 -5.975 0.703 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -8.886 -6.724 1.221 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -10.868 -5.470 1.768 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.549 -5.840 2.024 1.00 0.44 C ATOM 0 H TRP A 29 -12.876 -5.360 -1.364 1.00 0.30 H new ATOM 0 HA TRP A 29 -14.777 -7.140 -2.060 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -12.878 -8.680 -2.366 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -12.558 -7.078 -2.999 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -10.176 -9.001 -2.565 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.275 -8.578 -0.870 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.580 -5.673 0.523 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -7.863 -7.008 1.419 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.356 -4.767 2.427 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -9.039 -5.418 2.877 1.00 0.44 H new ATOM 479 N LYS A 30 -13.514 -8.614 0.460 1.00 0.35 N ATOM 480 CA LYS A 30 -13.792 -9.527 1.551 1.00 0.43 C ATOM 481 C LYS A 30 -13.952 -8.760 2.868 1.00 0.45 C ATOM 482 O LYS A 30 -14.918 -8.015 3.033 1.00 0.84 O ATOM 483 CB LYS A 30 -12.713 -10.620 1.621 1.00 0.52 C ATOM 484 CG LYS A 30 -11.294 -10.108 1.404 1.00 1.24 C ATOM 485 CD LYS A 30 -10.263 -11.207 1.623 1.00 1.88 C ATOM 486 CE LYS A 30 -10.324 -11.757 3.039 1.00 2.53 C ATOM 487 NZ LYS A 30 -9.278 -12.787 3.279 1.00 3.39 N ATOM 0 H LYS A 30 -12.519 -8.499 0.266 1.00 0.35 H new ATOM 0 HA LYS A 30 -14.741 -10.031 1.368 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -12.767 -11.107 2.595 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -12.932 -11.380 0.871 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -11.199 -9.715 0.392 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -11.096 -9.281 2.086 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -10.434 -12.014 0.911 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -9.265 -10.815 1.427 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -10.200 -10.941 3.751 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -11.308 -12.190 3.218 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -9.353 -13.137 4.255 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -9.411 -13.578 2.617 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -8.338 -12.367 3.133 1.00 3.39 H new ATOM 501 N ASP A 31 -12.995 -8.925 3.790 1.00 0.56 N ATOM 502 CA ASP A 31 -13.016 -8.233 5.069 1.00 0.58 C ATOM 503 C ASP A 31 -14.370 -8.344 5.767 1.00 0.89 C ATOM 504 O ASP A 31 -15.330 -8.894 5.226 1.00 1.45 O ATOM 505 CB ASP A 31 -12.635 -6.763 4.874 1.00 0.73 C ATOM 506 CG ASP A 31 -13.726 -5.956 4.197 1.00 1.49 C ATOM 507 OD1 ASP A 31 -14.841 -5.880 4.755 1.00 2.01 O ATOM 508 OD2 ASP A 31 -13.464 -5.400 3.110 1.00 2.14 O ATOM 0 H ASP A 31 -12.191 -9.540 3.664 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.284 -8.717 5.715 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -12.410 -6.319 5.844 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.724 -6.705 4.278 1.00 0.73 H new ATOM 513 N GLY A 32 -14.425 -7.814 6.982 1.00 1.01 N ATOM 514 CA GLY A 32 -15.641 -7.839 7.770 1.00 1.34 C ATOM 515 C GLY A 32 -15.413 -7.229 9.137 1.00 1.55 C ATOM 516 O GLY A 32 -16.036 -6.229 9.493 1.00 1.78 O ATOM 0 H GLY A 32 -13.635 -7.360 7.441 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.427 -7.292 7.250 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -15.987 -8.867 7.879 1.00 1.34 H new ATOM 520 N GLY A 33 -14.491 -7.821 9.888 1.00 1.72 N ATOM 521 CA GLY A 33 -14.159 -7.306 11.200 1.00 2.06 C ATOM 522 C GLY A 33 -13.048 -6.280 11.114 1.00 1.90 C ATOM 523 O GLY A 33 -13.090 -5.240 11.773 1.00 2.08 O ATOM 0 H GLY A 33 -13.967 -8.651 9.609 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -15.042 -6.854 11.652 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -13.853 -8.126 11.850 1.00 2.06 H new ATOM 527 N ASP A 34 -12.053 -6.588 10.286 1.00 1.71 N ATOM 528 CA ASP A 34 -10.907 -5.712 10.078 1.00 1.59 C ATOM 529 C ASP A 34 -10.642 -5.532 8.585 1.00 1.24 C ATOM 530 O ASP A 34 -11.222 -6.235 7.758 1.00 1.42 O ATOM 531 CB ASP A 34 -9.662 -6.281 10.761 1.00 1.74 C ATOM 532 CG ASP A 34 -9.841 -6.435 12.260 1.00 2.18 C ATOM 533 OD1 ASP A 34 -10.939 -6.117 12.762 1.00 2.53 O ATOM 534 OD2 ASP A 34 -8.884 -6.875 12.930 1.00 2.74 O ATOM 0 H ASP A 34 -12.020 -7.450 9.742 1.00 1.71 H new ATOM 0 HA ASP A 34 -11.135 -4.742 10.519 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -9.424 -7.251 10.325 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -8.813 -5.626 10.565 1.00 1.74 H new ATOM 539 N CYS A 35 -9.769 -4.591 8.243 1.00 1.02 N ATOM 540 CA CYS A 35 -9.438 -4.329 6.846 1.00 0.90 C ATOM 541 C CYS A 35 -8.254 -5.183 6.386 1.00 0.76 C ATOM 542 O CYS A 35 -7.258 -5.312 7.097 1.00 0.96 O ATOM 543 CB CYS A 35 -9.127 -2.846 6.648 1.00 1.24 C ATOM 544 SG CYS A 35 -10.465 -1.740 7.151 1.00 1.85 S ATOM 0 H CYS A 35 -9.278 -3.998 8.912 1.00 1.02 H new ATOM 0 HA CYS A 35 -10.302 -4.597 6.239 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -8.230 -2.595 7.214 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -8.900 -2.670 5.596 1.00 1.24 H new ATOM 0 HG CYS A 35 -10.108 -0.507 6.948 1.00 1.85 H new ATOM 550 N GLU A 36 -8.373 -5.763 5.191 1.00 0.54 N ATOM 551 CA GLU A 36 -7.310 -6.606 4.635 1.00 0.50 C ATOM 552 C GLU A 36 -6.659 -5.959 3.420 1.00 0.41 C ATOM 553 O GLU A 36 -5.971 -6.627 2.648 1.00 0.54 O ATOM 554 CB GLU A 36 -7.862 -7.950 4.186 1.00 0.53 C ATOM 555 CG GLU A 36 -9.059 -8.441 4.979 1.00 0.65 C ATOM 556 CD GLU A 36 -8.760 -8.601 6.458 1.00 1.34 C ATOM 557 OE1 GLU A 36 -7.865 -9.402 6.801 1.00 1.76 O ATOM 558 OE2 GLU A 36 -9.424 -7.927 7.275 1.00 2.09 O ATOM 0 H GLU A 36 -9.191 -5.666 4.590 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.575 -6.735 5.430 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -8.144 -7.879 3.135 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.069 -8.694 4.254 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.884 -7.740 4.854 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.389 -9.398 4.574 1.00 0.65 H new ATOM 565 N TRP A 37 -6.880 -4.673 3.242 1.00 0.43 N ATOM 566 CA TRP A 37 -6.319 -3.961 2.108 1.00 0.45 C ATOM 567 C TRP A 37 -4.821 -4.219 2.003 1.00 0.52 C ATOM 568 O TRP A 37 -4.112 -4.232 3.010 1.00 0.93 O ATOM 569 CB TRP A 37 -6.622 -2.474 2.242 1.00 0.82 C ATOM 570 CG TRP A 37 -5.670 -1.692 3.091 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.723 -0.822 2.646 1.00 0.78 C ATOM 572 CD2 TRP A 37 -5.567 -1.708 4.521 1.00 0.85 C ATOM 573 NE1 TRP A 37 -4.044 -0.283 3.717 1.00 1.38 N ATOM 574 CE2 TRP A 37 -4.544 -0.819 4.871 1.00 1.36 C ATOM 575 CE3 TRP A 37 -6.241 -2.383 5.542 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -4.179 -0.592 6.194 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -5.875 -2.157 6.852 1.00 1.44 C ATOM 578 CH2 TRP A 37 -4.852 -1.269 7.167 1.00 1.83 C ATOM 0 H TRP A 37 -7.444 -4.097 3.867 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.776 -4.325 1.188 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.637 -2.034 1.245 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -7.625 -2.362 2.655 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.532 -0.589 1.609 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -3.292 0.403 3.658 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -7.038 -3.073 5.308 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -3.387 0.099 6.442 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -6.391 -2.677 7.646 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -4.586 -1.113 8.202 1.00 1.83 H new ATOM 589 N VAL A 38 -4.351 -4.426 0.777 1.00 0.44 N ATOM 590 CA VAL A 38 -2.944 -4.671 0.536 1.00 0.55 C ATOM 591 C VAL A 38 -2.533 -4.041 -0.793 1.00 0.56 C ATOM 592 O VAL A 38 -3.352 -3.932 -1.701 1.00 1.64 O ATOM 593 CB VAL A 38 -2.583 -6.171 0.517 1.00 0.99 C ATOM 594 CG1 VAL A 38 -1.091 -6.370 0.767 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.408 -6.947 1.534 1.00 1.37 C ATOM 0 H VAL A 38 -4.930 -4.428 -0.063 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.401 -4.219 1.366 1.00 0.55 H new ATOM 0 HB VAL A 38 -2.820 -6.560 -0.473 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -0.858 -7.435 0.749 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -0.521 -5.861 -0.010 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -0.827 -5.957 1.740 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -3.132 -8.001 1.498 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.216 -6.555 2.533 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -4.467 -6.841 1.300 1.00 1.37 H new ATOM 605 N LYS A 39 -1.268 -3.642 -0.896 1.00 0.48 N ATOM 606 CA LYS A 39 -0.718 -3.020 -2.105 1.00 0.37 C ATOM 607 C LYS A 39 -1.545 -1.841 -2.606 1.00 0.42 C ATOM 608 O LYS A 39 -2.769 -1.828 -2.529 1.00 1.01 O ATOM 609 CB LYS A 39 -0.581 -4.065 -3.204 1.00 0.93 C ATOM 610 CG LYS A 39 0.513 -5.087 -2.949 1.00 1.70 C ATOM 611 CD LYS A 39 0.655 -6.059 -4.109 1.00 2.26 C ATOM 612 CE LYS A 39 1.767 -7.063 -3.847 1.00 2.93 C ATOM 613 NZ LYS A 39 3.065 -6.391 -3.566 1.00 3.46 N ATOM 0 H LYS A 39 -0.589 -3.740 -0.141 1.00 0.48 H new ATOM 0 HA LYS A 39 0.261 -2.621 -1.838 1.00 0.37 H new ATOM 0 HB2 LYS A 39 -1.532 -4.586 -3.317 1.00 0.93 H new ATOM 0 HB3 LYS A 39 -0.380 -3.560 -4.149 1.00 0.93 H new ATOM 0 HG2 LYS A 39 1.460 -4.573 -2.787 1.00 1.70 H new ATOM 0 HG3 LYS A 39 0.289 -5.640 -2.036 1.00 1.70 H new ATOM 0 HD2 LYS A 39 -0.286 -6.586 -4.264 1.00 2.26 H new ATOM 0 HD3 LYS A 39 0.866 -5.508 -5.026 1.00 2.26 H new ATOM 0 HE2 LYS A 39 1.494 -7.695 -3.001 1.00 2.93 H new ATOM 0 HE3 LYS A 39 1.877 -7.718 -4.712 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 3.840 -7.079 -3.661 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 3.207 -5.614 -4.242 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 3.056 -6.010 -2.598 1.00 3.46 H new ATOM 627 N GLY A 40 -0.851 -0.847 -3.136 1.00 0.34 N ATOM 628 CA GLY A 40 -1.511 0.328 -3.665 1.00 0.25 C ATOM 629 C GLY A 40 -1.108 0.567 -5.093 1.00 0.40 C ATOM 630 O GLY A 40 -1.944 0.551 -5.993 1.00 0.49 O ATOM 0 H GLY A 40 0.166 -0.833 -3.210 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.592 0.203 -3.603 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.256 1.198 -3.060 1.00 0.25 H new ATOM 634 N VAL A 41 0.188 0.761 -5.302 1.00 0.54 N ATOM 635 CA VAL A 41 0.718 0.977 -6.644 1.00 0.73 C ATOM 636 C VAL A 41 0.167 -0.079 -7.591 1.00 0.78 C ATOM 637 O VAL A 41 -0.159 0.202 -8.745 1.00 0.95 O ATOM 638 CB VAL A 41 2.256 0.916 -6.669 1.00 0.90 C ATOM 639 CG1 VAL A 41 2.740 -0.464 -6.250 1.00 1.46 C ATOM 640 CG2 VAL A 41 2.779 1.278 -8.050 1.00 1.53 C ATOM 0 H VAL A 41 0.890 0.773 -4.562 1.00 0.54 H new ATOM 0 HA VAL A 41 0.409 1.973 -6.962 1.00 0.73 H new ATOM 0 HB VAL A 41 2.645 1.643 -5.957 1.00 0.90 H new ATOM 0 HG11 VAL A 41 3.829 -0.490 -6.273 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.393 -0.680 -5.239 1.00 1.46 H new ATOM 0 HG13 VAL A 41 2.345 -1.212 -6.937 1.00 1.46 H new ATOM 0 HG21 VAL A 41 3.868 1.230 -8.051 1.00 1.53 H new ATOM 0 HG22 VAL A 41 2.384 0.576 -8.784 1.00 1.53 H new ATOM 0 HG23 VAL A 41 2.460 2.288 -8.307 1.00 1.53 H new ATOM 650 N HIS A 42 0.047 -1.294 -7.071 1.00 0.68 N ATOM 651 CA HIS A 42 -0.487 -2.410 -7.822 1.00 0.76 C ATOM 652 C HIS A 42 -2.017 -2.366 -7.792 1.00 0.71 C ATOM 653 O HIS A 42 -2.678 -2.643 -8.792 1.00 0.84 O ATOM 654 CB HIS A 42 0.078 -3.714 -7.225 1.00 0.78 C ATOM 655 CG HIS A 42 -0.861 -4.881 -7.208 1.00 1.62 C ATOM 656 ND1 HIS A 42 -1.270 -5.547 -8.344 1.00 2.42 N ATOM 657 CD2 HIS A 42 -1.475 -5.490 -6.168 1.00 2.23 C ATOM 658 CE1 HIS A 42 -2.099 -6.518 -8.004 1.00 3.43 C ATOM 659 NE2 HIS A 42 -2.239 -6.506 -6.690 1.00 3.33 N ATOM 0 H HIS A 42 0.319 -1.528 -6.116 1.00 0.68 H new ATOM 0 HA HIS A 42 -0.189 -2.358 -8.869 1.00 0.76 H new ATOM 0 HB2 HIS A 42 0.967 -3.995 -7.789 1.00 0.78 H new ATOM 0 HB3 HIS A 42 0.399 -3.515 -6.203 1.00 0.78 H new ATOM 0 HD2 HIS A 42 -1.382 -5.227 -5.125 1.00 2.23 H new ATOM 0 HE1 HIS A 42 -2.580 -7.205 -8.684 1.00 3.43 H new ATOM 0 HE2 HIS A 42 -2.820 -7.147 -6.150 1.00 3.33 H new ATOM 668 N VAL A 43 -2.565 -2.020 -6.630 1.00 0.57 N ATOM 669 CA VAL A 43 -4.009 -1.942 -6.458 1.00 0.58 C ATOM 670 C VAL A 43 -4.532 -0.525 -6.702 1.00 0.56 C ATOM 671 O VAL A 43 -5.396 -0.044 -5.970 1.00 0.55 O ATOM 672 CB VAL A 43 -4.432 -2.400 -5.045 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.934 -2.635 -4.994 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.677 -3.658 -4.644 1.00 0.56 C ATOM 0 H VAL A 43 -2.028 -1.789 -5.794 1.00 0.57 H new ATOM 0 HA VAL A 43 -4.446 -2.612 -7.199 1.00 0.58 H new ATOM 0 HB VAL A 43 -4.182 -1.612 -4.334 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -6.218 -2.957 -3.992 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -6.456 -1.710 -5.239 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -6.206 -3.407 -5.714 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -3.988 -3.966 -3.646 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -3.895 -4.455 -5.354 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.606 -3.455 -4.644 1.00 0.56 H new ATOM 684 N ALA A 44 -4.005 0.147 -7.725 1.00 0.62 N ATOM 685 CA ALA A 44 -4.437 1.504 -8.032 1.00 0.63 C ATOM 686 C ALA A 44 -4.179 2.411 -6.841 1.00 0.50 C ATOM 687 O ALA A 44 -5.098 2.761 -6.101 1.00 0.51 O ATOM 688 CB ALA A 44 -5.910 1.522 -8.411 1.00 0.75 C ATOM 0 H ALA A 44 -3.287 -0.223 -8.347 1.00 0.62 H new ATOM 0 HA ALA A 44 -3.864 1.872 -8.883 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -6.215 2.544 -8.637 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -6.068 0.894 -9.288 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -6.504 1.141 -7.580 1.00 0.75 H new ATOM 694 N GLU A 45 -2.916 2.764 -6.644 1.00 0.46 N ATOM 695 CA GLU A 45 -2.525 3.600 -5.524 1.00 0.37 C ATOM 696 C GLU A 45 -3.209 4.957 -5.570 1.00 0.35 C ATOM 697 O GLU A 45 -4.181 5.212 -4.859 1.00 0.39 O ATOM 698 CB GLU A 45 -0.993 3.781 -5.500 1.00 0.48 C ATOM 699 CG GLU A 45 -0.502 5.006 -4.729 1.00 0.57 C ATOM 700 CD GLU A 45 0.967 4.921 -4.366 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.609 3.911 -4.721 1.00 1.21 O ATOM 702 OE2 GLU A 45 1.474 5.866 -3.726 1.00 1.28 O ATOM 0 H GLU A 45 -2.145 2.482 -7.249 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.843 3.096 -4.611 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.543 2.890 -5.062 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.633 3.848 -6.527 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -0.672 5.900 -5.329 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.091 5.117 -3.818 1.00 0.57 H new ATOM 709 N ASP A 46 -2.661 5.830 -6.396 1.00 0.38 N ATOM 710 CA ASP A 46 -3.172 7.184 -6.532 1.00 0.43 C ATOM 711 C ASP A 46 -4.540 7.213 -7.207 1.00 0.45 C ATOM 712 O ASP A 46 -5.192 8.257 -7.252 1.00 0.67 O ATOM 713 CB ASP A 46 -2.185 8.044 -7.325 1.00 0.57 C ATOM 714 CG ASP A 46 -1.964 7.520 -8.728 1.00 1.40 C ATOM 715 OD1 ASP A 46 -1.536 6.354 -8.868 1.00 2.07 O ATOM 716 OD2 ASP A 46 -2.219 8.275 -9.690 1.00 2.14 O ATOM 0 H ASP A 46 -1.856 5.624 -6.987 1.00 0.38 H new ATOM 0 HA ASP A 46 -3.288 7.590 -5.527 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -2.558 9.067 -7.376 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -1.231 8.078 -6.798 1.00 0.57 H new ATOM 721 N VAL A 47 -4.980 6.072 -7.729 1.00 0.35 N ATOM 722 CA VAL A 47 -6.271 5.995 -8.390 1.00 0.41 C ATOM 723 C VAL A 47 -7.378 5.835 -7.364 1.00 0.41 C ATOM 724 O VAL A 47 -8.471 6.382 -7.511 1.00 0.51 O ATOM 725 CB VAL A 47 -6.324 4.822 -9.388 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.696 4.727 -10.040 1.00 0.59 C ATOM 727 CG2 VAL A 47 -5.236 4.968 -10.441 1.00 0.56 C ATOM 0 H VAL A 47 -4.462 5.194 -7.706 1.00 0.35 H new ATOM 0 HA VAL A 47 -6.414 6.924 -8.942 1.00 0.41 H new ATOM 0 HB VAL A 47 -6.147 3.898 -8.838 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.709 3.892 -10.740 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.453 4.569 -9.272 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.909 5.652 -10.575 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -5.289 4.131 -11.137 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -5.379 5.902 -10.985 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -4.260 4.976 -9.957 1.00 0.56 H new ATOM 737 N ALA A 48 -7.080 5.066 -6.329 1.00 0.38 N ATOM 738 CA ALA A 48 -8.031 4.803 -5.266 1.00 0.44 C ATOM 739 C ALA A 48 -8.025 5.903 -4.207 1.00 0.39 C ATOM 740 O ALA A 48 -9.038 6.145 -3.553 1.00 0.46 O ATOM 741 CB ALA A 48 -7.720 3.456 -4.639 1.00 0.52 C ATOM 0 H ALA A 48 -6.176 4.610 -6.204 1.00 0.38 H new ATOM 0 HA ALA A 48 -9.031 4.786 -5.698 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.432 3.254 -3.839 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -7.794 2.676 -5.397 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -6.710 3.470 -4.230 1.00 0.52 H new ATOM 747 N LYS A 49 -6.877 6.548 -4.008 1.00 0.35 N ATOM 748 CA LYS A 49 -6.770 7.592 -2.990 1.00 0.41 C ATOM 749 C LYS A 49 -7.697 8.767 -3.262 1.00 0.43 C ATOM 750 O LYS A 49 -8.430 9.195 -2.377 1.00 0.59 O ATOM 751 CB LYS A 49 -5.308 8.050 -2.820 1.00 0.49 C ATOM 752 CG LYS A 49 -4.754 8.932 -3.930 1.00 1.19 C ATOM 753 CD LYS A 49 -4.990 10.410 -3.651 1.00 1.51 C ATOM 754 CE LYS A 49 -4.072 11.288 -4.489 1.00 1.95 C ATOM 755 NZ LYS A 49 -4.149 10.955 -5.939 1.00 2.65 N ATOM 0 H LYS A 49 -6.019 6.370 -4.530 1.00 0.35 H new ATOM 0 HA LYS A 49 -7.098 7.154 -2.047 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -5.224 8.590 -1.877 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.678 7.165 -2.737 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -3.685 8.749 -4.040 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.222 8.662 -4.876 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -6.029 10.660 -3.864 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -4.824 10.613 -2.593 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -4.339 12.335 -4.343 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -3.045 11.170 -4.144 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -3.229 11.141 -6.387 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -4.392 9.950 -6.052 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -4.880 11.541 -6.391 1.00 2.65 H new ATOM 769 N ASP A 50 -7.685 9.287 -4.470 1.00 0.41 N ATOM 770 CA ASP A 50 -8.549 10.411 -4.787 1.00 0.50 C ATOM 771 C ASP A 50 -10.005 10.043 -4.589 1.00 0.51 C ATOM 772 O ASP A 50 -10.842 10.894 -4.288 1.00 0.68 O ATOM 773 CB ASP A 50 -8.314 10.897 -6.211 1.00 0.58 C ATOM 774 CG ASP A 50 -6.889 11.354 -6.444 1.00 1.27 C ATOM 775 OD1 ASP A 50 -6.432 12.268 -5.723 1.00 1.69 O ATOM 776 OD2 ASP A 50 -6.233 10.804 -7.352 1.00 1.96 O ATOM 0 H ASP A 50 -7.100 8.960 -5.238 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.302 11.224 -4.104 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -8.553 10.094 -6.909 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.995 11.720 -6.427 1.00 0.58 H new ATOM 781 N TYR A 51 -10.298 8.772 -4.769 1.00 0.51 N ATOM 782 CA TYR A 51 -11.645 8.276 -4.620 1.00 0.57 C ATOM 783 C TYR A 51 -12.149 8.338 -3.182 1.00 0.52 C ATOM 784 O TYR A 51 -13.246 8.824 -2.915 1.00 0.58 O ATOM 785 CB TYR A 51 -11.690 6.832 -5.065 1.00 0.66 C ATOM 786 CG TYR A 51 -13.056 6.204 -4.920 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.535 5.827 -3.670 1.00 0.72 C ATOM 788 CD2 TYR A 51 -13.877 6.012 -6.025 1.00 1.08 C ATOM 789 CE1 TYR A 51 -14.794 5.273 -3.530 1.00 0.78 C ATOM 790 CE2 TYR A 51 -15.136 5.462 -5.890 1.00 1.16 C ATOM 791 CZ TYR A 51 -15.590 5.095 -4.642 1.00 0.86 C ATOM 792 OH TYR A 51 -16.844 4.546 -4.504 1.00 0.99 O ATOM 0 H TYR A 51 -9.612 8.060 -5.021 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.285 8.914 -5.229 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.378 6.771 -6.108 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.970 6.257 -4.483 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -12.915 5.969 -2.797 1.00 0.72 H new ATOM 0 HD2 TYR A 51 -13.524 6.298 -7.005 1.00 1.08 H new ATOM 0 HE1 TYR A 51 -15.153 4.981 -2.554 1.00 0.78 H new ATOM 0 HE2 TYR A 51 -15.762 5.320 -6.758 1.00 1.16 H new ATOM 0 HH TYR A 51 -17.275 4.490 -5.382 1.00 0.99 H new ATOM 802 N GLU A 52 -11.371 7.754 -2.277 1.00 0.49 N ATOM 803 CA GLU A 52 -11.776 7.656 -0.878 1.00 0.58 C ATOM 804 C GLU A 52 -11.081 8.656 0.031 1.00 0.57 C ATOM 805 O GLU A 52 -11.725 9.286 0.868 1.00 0.66 O ATOM 806 CB GLU A 52 -11.555 6.237 -0.372 1.00 0.78 C ATOM 807 CG GLU A 52 -11.878 6.055 1.106 1.00 1.39 C ATOM 808 CD GLU A 52 -10.793 6.572 2.026 1.00 2.19 C ATOM 809 OE1 GLU A 52 -9.722 5.935 2.100 1.00 2.81 O ATOM 810 OE2 GLU A 52 -11.018 7.609 2.675 1.00 2.76 O ATOM 0 H GLU A 52 -10.461 7.343 -2.485 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.837 7.905 -0.844 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -12.171 5.553 -0.956 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -10.516 5.957 -0.545 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -12.812 6.570 1.332 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.041 4.996 1.307 1.00 1.39 H new ATOM 817 N ASP A 53 -9.760 8.766 -0.111 1.00 0.57 N ATOM 818 CA ASP A 53 -8.945 9.663 0.720 1.00 0.66 C ATOM 819 C ASP A 53 -9.701 10.944 1.090 1.00 0.78 C ATOM 820 O ASP A 53 -9.554 11.465 2.196 1.00 0.99 O ATOM 821 CB ASP A 53 -7.647 10.003 -0.008 1.00 0.69 C ATOM 822 CG ASP A 53 -6.636 10.684 0.893 1.00 1.27 C ATOM 823 OD1 ASP A 53 -6.240 10.073 1.909 1.00 2.12 O ATOM 824 OD2 ASP A 53 -6.240 11.828 0.583 1.00 1.61 O ATOM 0 H ASP A 53 -9.223 8.240 -0.801 1.00 0.57 H new ATOM 0 HA ASP A 53 -8.716 9.143 1.650 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -7.211 9.089 -0.412 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.869 10.652 -0.855 1.00 0.69 H new ATOM 829 N GLY A 54 -10.527 11.426 0.167 1.00 0.76 N ATOM 830 CA GLY A 54 -11.315 12.618 0.424 1.00 0.99 C ATOM 831 C GLY A 54 -12.614 12.291 1.142 1.00 1.06 C ATOM 832 O GLY A 54 -12.995 12.962 2.101 1.00 1.27 O ATOM 0 H GLY A 54 -10.665 11.012 -0.755 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -10.733 13.316 1.026 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.537 13.118 -0.519 1.00 0.99 H new ATOM 836 N LEU A 55 -13.285 11.243 0.671 1.00 0.96 N ATOM 837 CA LEU A 55 -14.545 10.791 1.257 1.00 1.08 C ATOM 838 C LEU A 55 -14.346 10.308 2.694 1.00 1.17 C ATOM 839 O LEU A 55 -14.461 11.089 3.637 1.00 1.46 O ATOM 840 CB LEU A 55 -15.147 9.680 0.393 1.00 1.14 C ATOM 841 CG LEU A 55 -15.787 10.150 -0.915 1.00 1.50 C ATOM 842 CD1 LEU A 55 -14.825 11.023 -1.704 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.229 8.958 -1.750 1.00 2.04 C ATOM 0 H LEU A 55 -12.973 10.685 -0.124 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.235 11.634 1.287 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.364 8.959 0.158 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -15.900 9.153 0.979 1.00 1.14 H new ATOM 0 HG LEU A 55 -16.665 10.746 -0.669 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -15.302 11.345 -2.630 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -14.557 11.897 -1.111 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -13.926 10.454 -1.938 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -16.682 9.311 -2.677 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -15.365 8.336 -1.982 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -16.958 8.372 -1.190 1.00 2.04 H new ATOM 855 N GLU A 56 -14.049 9.021 2.859 1.00 1.14 N ATOM 856 CA GLU A 56 -13.838 8.447 4.184 1.00 1.35 C ATOM 857 C GLU A 56 -12.412 8.702 4.667 1.00 1.40 C ATOM 858 O GLU A 56 -11.691 7.770 5.025 1.00 1.53 O ATOM 859 CB GLU A 56 -14.128 6.943 4.158 1.00 1.50 C ATOM 860 CG GLU A 56 -14.089 6.285 5.528 1.00 2.03 C ATOM 861 CD GLU A 56 -14.435 4.810 5.474 1.00 2.47 C ATOM 862 OE1 GLU A 56 -13.733 4.062 4.762 1.00 2.88 O ATOM 863 OE2 GLU A 56 -15.406 4.404 6.146 1.00 2.96 O ATOM 0 H GLU A 56 -13.949 8.357 2.091 1.00 1.14 H new ATOM 0 HA GLU A 56 -14.524 8.929 4.880 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -15.111 6.780 3.715 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -13.401 6.454 3.510 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -13.094 6.406 5.957 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -14.787 6.795 6.192 1.00 2.03 H new ATOM 870 N TYR A 57 -12.003 9.967 4.666 1.00 1.40 N ATOM 871 CA TYR A 57 -10.657 10.335 5.096 1.00 1.54 C ATOM 872 C TYR A 57 -10.345 9.742 6.465 1.00 1.86 C ATOM 873 O TYR A 57 -11.298 9.369 7.179 1.00 2.28 O ATOM 874 CB TYR A 57 -10.509 11.859 5.134 1.00 1.67 C ATOM 875 CG TYR A 57 -11.381 12.535 6.170 1.00 2.04 C ATOM 876 CD1 TYR A 57 -11.147 12.359 7.531 1.00 2.75 C ATOM 877 CD2 TYR A 57 -12.441 13.348 5.787 1.00 2.29 C ATOM 878 CE1 TYR A 57 -11.944 12.975 8.476 1.00 3.60 C ATOM 879 CE2 TYR A 57 -13.241 13.968 6.729 1.00 3.06 C ATOM 880 CZ TYR A 57 -12.989 13.778 8.071 1.00 3.70 C ATOM 881 OH TYR A 57 -13.784 14.392 9.011 1.00 4.67 O ATOM 882 OXT TYR A 57 -9.148 9.658 6.812 1.00 2.26 O ATOM 0 H TYR A 57 -12.583 10.754 4.373 1.00 1.40 H new ATOM 0 HA TYR A 57 -9.946 9.930 4.376 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -9.467 12.108 5.333 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -10.751 12.262 4.151 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -10.329 11.731 7.853 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -12.643 13.498 4.737 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -11.749 12.828 9.528 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -14.060 14.598 6.415 1.00 3.06 H new ATOM 0 HH TYR A 57 -14.473 14.923 8.560 1.00 4.67 H new