USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 287 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 67 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 69 GLN : amide:sc= -5.9! C(o=-5.9!,f=-2!) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 72 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.053) USER MOD Single : A 76 MET CE :methyl 165:sc= -0.0622 (180deg=-0.451) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot -160:sc= -0.354 USER MOD Single : A 89 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 91 THR OG1 : rot -2:sc= 1.1 USER MOD Single : A 96 GLN : amide:sc=-0.00212 K(o=-0.0021,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 36 N TRP A 66 -3.513 7.968 -0.020 1.00 0.32 N ATOM 37 CA TRP A 66 -3.165 6.657 -0.548 1.00 0.17 C ATOM 38 C TRP A 66 -4.284 5.625 -0.397 1.00 0.15 C ATOM 39 O TRP A 66 -4.064 4.446 -0.642 1.00 0.16 O ATOM 40 CB TRP A 66 -1.880 6.155 0.110 1.00 0.37 C ATOM 41 CG TRP A 66 -0.728 7.098 -0.089 1.00 0.29 C ATOM 42 CD1 TRP A 66 0.000 7.249 -1.225 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.185 8.031 0.860 1.00 0.73 C ATOM 44 NE1 TRP A 66 0.968 8.206 -1.052 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.875 8.702 0.220 1.00 0.47 C ATOM 46 CE3 TRP A 66 -0.488 8.363 2.183 1.00 1.45 C ATOM 47 CZ2 TRP A 66 1.629 9.684 0.857 1.00 0.75 C ATOM 48 CZ3 TRP A 66 0.261 9.337 2.815 1.00 1.79 C ATOM 49 CH2 TRP A 66 1.310 9.989 2.151 1.00 1.41 C ATOM 0 HA TRP A 66 -3.009 6.780 -1.620 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -2.052 6.016 1.177 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.622 5.179 -0.301 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.160 6.694 -2.137 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.645 8.499 -1.756 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -1.294 7.867 2.703 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 2.437 10.187 0.347 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 0.035 9.601 3.838 1.00 1.79 H new ATOM 0 HH2 TRP A 66 1.877 10.747 2.672 1.00 1.41 H new ATOM 60 N GLN A 67 -5.484 6.070 -0.049 1.00 0.25 N ATOM 61 CA GLN A 67 -6.609 5.154 0.123 1.00 0.32 C ATOM 62 C GLN A 67 -7.042 4.480 -1.185 1.00 0.31 C ATOM 63 O GLN A 67 -7.344 3.290 -1.174 1.00 0.34 O ATOM 64 CB GLN A 67 -7.789 5.843 0.800 1.00 0.42 C ATOM 65 CG GLN A 67 -7.567 6.041 2.286 1.00 0.77 C ATOM 66 CD GLN A 67 -8.812 6.518 3.012 1.00 1.15 C ATOM 67 OE1 GLN A 67 -9.935 6.214 2.610 1.00 1.69 O ATOM 68 NE2 GLN A 67 -8.623 7.262 4.089 1.00 1.75 N ATOM 0 H GLN A 67 -5.705 7.051 0.119 1.00 0.25 H new ATOM 0 HA GLN A 67 -6.253 4.359 0.778 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -7.960 6.811 0.329 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.690 5.249 0.646 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -7.233 5.101 2.727 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -6.766 6.765 2.435 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -7.676 7.492 4.390 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -9.424 7.605 4.619 1.00 1.75 H new ATOM 77 N PRO A 68 -7.093 5.199 -2.335 1.00 0.33 N ATOM 78 CA PRO A 68 -7.340 4.554 -3.631 1.00 0.38 C ATOM 79 C PRO A 68 -6.323 3.454 -3.909 1.00 0.31 C ATOM 80 O PRO A 68 -6.617 2.468 -4.582 1.00 0.34 O ATOM 81 CB PRO A 68 -7.186 5.689 -4.642 1.00 0.48 C ATOM 82 CG PRO A 68 -7.465 6.927 -3.869 1.00 0.49 C ATOM 83 CD PRO A 68 -6.984 6.665 -2.469 1.00 0.37 C ATOM 0 HA PRO A 68 -8.318 4.074 -3.671 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -6.183 5.706 -5.068 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -7.883 5.576 -5.473 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -6.948 7.782 -4.304 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -8.530 7.160 -3.878 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -5.958 7.006 -2.327 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.597 7.182 -1.731 1.00 0.37 H new ATOM 91 N GLN A 69 -5.126 3.633 -3.366 1.00 0.26 N ATOM 92 CA GLN A 69 -4.074 2.638 -3.480 1.00 0.24 C ATOM 93 C GLN A 69 -4.323 1.498 -2.497 1.00 0.23 C ATOM 94 O GLN A 69 -4.201 0.329 -2.855 1.00 0.32 O ATOM 95 CB GLN A 69 -2.700 3.266 -3.233 1.00 0.22 C ATOM 96 CG GLN A 69 -2.158 4.072 -4.407 1.00 0.30 C ATOM 97 CD GLN A 69 -2.883 5.384 -4.638 1.00 0.69 C ATOM 98 OE1 GLN A 69 -3.033 5.831 -5.771 1.00 1.47 O ATOM 99 NE2 GLN A 69 -3.303 6.027 -3.564 1.00 1.45 N ATOM 0 H GLN A 69 -4.861 4.465 -2.839 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.086 2.239 -4.494 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -2.762 3.915 -2.360 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -1.990 2.475 -2.992 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.101 4.277 -4.237 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -2.224 3.467 -5.312 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -3.160 5.622 -2.639 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -3.771 6.928 -3.660 1.00 1.45 H new ATOM 108 N LEU A 70 -4.678 1.849 -1.259 1.00 0.20 N ATOM 109 CA LEU A 70 -5.083 0.855 -0.261 1.00 0.25 C ATOM 110 C LEU A 70 -6.147 -0.046 -0.856 1.00 0.25 C ATOM 111 O LEU A 70 -6.101 -1.269 -0.717 1.00 0.28 O ATOM 112 CB LEU A 70 -5.658 1.534 0.994 1.00 0.29 C ATOM 113 CG LEU A 70 -4.779 2.597 1.631 1.00 0.30 C ATOM 114 CD1 LEU A 70 -5.317 2.982 3.000 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.327 2.138 1.720 1.00 0.35 C ATOM 0 H LEU A 70 -4.693 2.812 -0.923 1.00 0.20 H new ATOM 0 HA LEU A 70 -4.203 0.277 0.023 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.614 1.988 0.733 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.863 0.765 1.739 1.00 0.29 H new ATOM 0 HG LEU A 70 -4.802 3.481 0.993 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -4.675 3.744 3.442 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -6.328 3.375 2.896 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -5.333 2.103 3.645 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -2.725 2.922 2.180 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -3.268 1.233 2.324 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -2.949 1.931 0.719 1.00 0.35 H new ATOM 127 N GLN A 71 -7.085 0.589 -1.546 1.00 0.26 N ATOM 128 CA GLN A 71 -8.216 -0.088 -2.149 1.00 0.28 C ATOM 129 C GLN A 71 -7.765 -1.217 -3.073 1.00 0.23 C ATOM 130 O GLN A 71 -8.412 -2.255 -3.136 1.00 0.23 O ATOM 131 CB GLN A 71 -9.063 0.918 -2.928 1.00 0.35 C ATOM 132 CG GLN A 71 -10.381 0.362 -3.427 1.00 1.25 C ATOM 133 CD GLN A 71 -11.085 1.313 -4.373 1.00 1.82 C ATOM 134 OE1 GLN A 71 -10.918 2.530 -4.283 1.00 2.46 O ATOM 135 NE2 GLN A 71 -11.876 0.774 -5.282 1.00 2.48 N ATOM 0 H GLN A 71 -7.079 1.597 -1.702 1.00 0.26 H new ATOM 0 HA GLN A 71 -8.812 -0.529 -1.350 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -9.262 1.779 -2.291 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -8.487 1.279 -3.780 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -10.204 -0.587 -3.934 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -11.030 0.153 -2.576 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -11.988 -0.239 -5.324 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -12.375 1.370 -5.942 1.00 2.48 H new ATOM 144 N GLN A 72 -6.643 -1.023 -3.767 1.00 0.25 N ATOM 145 CA GLN A 72 -6.120 -2.011 -4.676 1.00 0.27 C ATOM 146 C GLN A 72 -5.789 -3.297 -3.939 1.00 0.29 C ATOM 147 O GLN A 72 -6.138 -4.392 -4.379 1.00 0.42 O ATOM 148 CB GLN A 72 -4.865 -1.461 -5.323 1.00 0.33 C ATOM 149 CG GLN A 72 -5.108 -0.301 -6.271 1.00 1.05 C ATOM 150 CD GLN A 72 -5.892 -0.709 -7.506 1.00 1.27 C ATOM 151 OE1 GLN A 72 -6.653 0.084 -8.062 1.00 2.02 O ATOM 152 NE2 GLN A 72 -5.698 -1.939 -7.963 1.00 1.32 N ATOM 0 H GLN A 72 -6.081 -0.174 -3.706 1.00 0.25 H new ATOM 0 HA GLN A 72 -6.871 -2.233 -5.434 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -4.179 -1.138 -4.540 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.370 -2.264 -5.869 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -5.649 0.486 -5.745 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -4.150 0.120 -6.576 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -5.060 -2.569 -7.477 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -6.187 -2.255 -8.801 1.00 1.32 H new ATOM 161 N LEU A 73 -5.131 -3.154 -2.802 1.00 0.23 N ATOM 162 CA LEU A 73 -4.692 -4.301 -2.032 1.00 0.28 C ATOM 163 C LEU A 73 -5.860 -4.889 -1.260 1.00 0.28 C ATOM 164 O LEU A 73 -6.010 -6.104 -1.182 1.00 0.31 O ATOM 165 CB LEU A 73 -3.555 -3.906 -1.088 1.00 0.38 C ATOM 166 CG LEU A 73 -2.393 -3.165 -1.757 1.00 0.44 C ATOM 167 CD1 LEU A 73 -1.224 -3.024 -0.801 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.963 -3.873 -3.033 1.00 0.55 C ATOM 0 H LEU A 73 -4.889 -2.252 -2.392 1.00 0.23 H new ATOM 0 HA LEU A 73 -4.314 -5.062 -2.715 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -3.961 -3.277 -0.296 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -3.167 -4.807 -0.612 1.00 0.38 H new ATOM 0 HG LEU A 73 -2.737 -2.166 -2.023 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -0.410 -2.495 -1.297 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -1.539 -2.463 0.079 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -0.881 -4.013 -0.497 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -1.137 -3.329 -3.490 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.642 -4.887 -2.796 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.802 -3.911 -3.728 1.00 0.55 H new ATOM 180 N ARG A 74 -6.704 -4.019 -0.721 1.00 0.29 N ATOM 181 CA ARG A 74 -7.909 -4.449 -0.019 1.00 0.36 C ATOM 182 C ARG A 74 -8.814 -5.234 -0.965 1.00 0.35 C ATOM 183 O ARG A 74 -9.480 -6.188 -0.565 1.00 0.43 O ATOM 184 CB ARG A 74 -8.641 -3.235 0.550 1.00 0.42 C ATOM 185 CG ARG A 74 -7.801 -2.469 1.557 1.00 0.48 C ATOM 186 CD ARG A 74 -8.242 -1.019 1.665 1.00 0.55 C ATOM 187 NE ARG A 74 -9.485 -0.865 2.416 1.00 0.95 N ATOM 188 CZ ARG A 74 -9.666 0.061 3.352 1.00 1.09 C ATOM 189 NH1 ARG A 74 -8.635 0.783 3.780 1.00 1.36 N ATOM 190 NH2 ARG A 74 -10.858 0.219 3.911 1.00 1.50 N ATOM 0 H ARG A 74 -6.577 -3.008 -0.756 1.00 0.29 H new ATOM 0 HA ARG A 74 -7.629 -5.102 0.808 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.922 -2.569 -0.266 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -9.565 -3.562 1.027 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -7.877 -2.947 2.534 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.752 -2.510 1.263 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.456 -0.439 2.148 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.373 -0.607 0.664 1.00 0.55 H new ATOM 0 HE ARG A 74 -10.255 -1.502 2.211 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -7.706 0.626 3.390 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -8.773 1.494 4.498 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -11.639 -0.371 3.623 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -10.994 0.930 4.629 1.00 1.50 H new ATOM 204 N ASP A 75 -8.797 -4.835 -2.231 1.00 0.32 N ATOM 205 CA ASP A 75 -9.519 -5.538 -3.288 1.00 0.38 C ATOM 206 C ASP A 75 -8.919 -6.923 -3.522 1.00 0.36 C ATOM 207 O ASP A 75 -9.632 -7.875 -3.837 1.00 0.41 O ATOM 208 CB ASP A 75 -9.473 -4.717 -4.580 1.00 0.45 C ATOM 209 CG ASP A 75 -10.163 -5.401 -5.741 1.00 0.66 C ATOM 210 OD1 ASP A 75 -11.412 -5.366 -5.802 1.00 0.83 O ATOM 211 OD2 ASP A 75 -9.464 -5.984 -6.594 1.00 0.75 O ATOM 0 H ASP A 75 -8.283 -4.016 -2.555 1.00 0.32 H new ATOM 0 HA ASP A 75 -10.557 -5.663 -2.979 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.942 -3.749 -4.405 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -8.433 -4.525 -4.845 1.00 0.45 H new ATOM 216 N MET A 76 -7.605 -7.037 -3.335 1.00 0.33 N ATOM 217 CA MET A 76 -6.912 -8.307 -3.514 1.00 0.38 C ATOM 218 C MET A 76 -7.041 -9.172 -2.265 1.00 0.46 C ATOM 219 O MET A 76 -6.615 -10.327 -2.251 1.00 0.65 O ATOM 220 CB MET A 76 -5.434 -8.068 -3.825 1.00 0.46 C ATOM 221 CG MET A 76 -5.197 -7.346 -5.136 1.00 0.97 C ATOM 222 SD MET A 76 -3.477 -6.855 -5.357 1.00 0.79 S ATOM 223 CE MET A 76 -2.652 -8.444 -5.288 1.00 1.44 C ATOM 0 H MET A 76 -7.000 -6.263 -3.059 1.00 0.33 H new ATOM 0 HA MET A 76 -7.373 -8.829 -4.352 1.00 0.38 H new ATOM 0 HB2 MET A 76 -4.991 -7.488 -3.016 1.00 0.46 H new ATOM 0 HB3 MET A 76 -4.917 -9.027 -3.850 1.00 0.46 H new ATOM 0 HG2 MET A 76 -5.495 -7.992 -5.961 1.00 0.97 H new ATOM 0 HG3 MET A 76 -5.832 -6.461 -5.179 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.636 -8.343 -5.669 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.620 -8.793 -4.256 1.00 1.44 H new ATOM 0 HE3 MET A 76 -3.198 -9.164 -5.897 1.00 1.44 H new ATOM 233 N GLY A 77 -7.624 -8.601 -1.218 1.00 0.40 N ATOM 234 CA GLY A 77 -7.809 -9.328 0.022 1.00 0.49 C ATOM 235 C GLY A 77 -6.710 -9.046 1.023 1.00 0.43 C ATOM 236 O GLY A 77 -6.615 -9.712 2.054 1.00 0.55 O ATOM 0 H GLY A 77 -7.973 -7.643 -1.207 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -8.772 -9.060 0.458 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -7.841 -10.397 -0.188 1.00 0.49 H new ATOM 240 N ILE A 78 -5.882 -8.054 0.725 1.00 0.32 N ATOM 241 CA ILE A 78 -4.776 -7.695 1.598 1.00 0.29 C ATOM 242 C ILE A 78 -5.290 -6.840 2.746 1.00 0.30 C ATOM 243 O ILE A 78 -5.877 -5.780 2.527 1.00 0.43 O ATOM 244 CB ILE A 78 -3.669 -6.923 0.844 1.00 0.33 C ATOM 245 CG1 ILE A 78 -3.350 -7.591 -0.501 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.412 -6.821 1.696 1.00 0.47 C ATOM 247 CD1 ILE A 78 -3.039 -9.069 -0.403 1.00 0.50 C ATOM 0 H ILE A 78 -5.957 -7.483 -0.117 1.00 0.32 H new ATOM 0 HA ILE A 78 -4.342 -8.620 1.977 1.00 0.29 H new ATOM 0 HB ILE A 78 -4.037 -5.917 0.645 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -4.198 -7.454 -1.172 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -2.499 -7.082 -0.954 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.644 -6.274 1.148 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -2.642 -6.294 2.622 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -2.048 -7.822 1.929 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -2.825 -9.463 -1.397 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -2.171 -9.216 0.240 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -3.896 -9.594 0.018 1.00 0.50 H new ATOM 259 N GLN A 79 -5.074 -7.306 3.963 1.00 0.31 N ATOM 260 CA GLN A 79 -5.605 -6.650 5.149 1.00 0.43 C ATOM 261 C GLN A 79 -4.548 -5.752 5.794 1.00 0.34 C ATOM 262 O GLN A 79 -4.813 -5.050 6.773 1.00 0.42 O ATOM 263 CB GLN A 79 -6.077 -7.720 6.137 1.00 0.64 C ATOM 264 CG GLN A 79 -6.843 -7.182 7.332 1.00 1.08 C ATOM 265 CD GLN A 79 -7.307 -8.287 8.254 1.00 1.99 C ATOM 266 OE1 GLN A 79 -6.596 -8.683 9.178 1.00 2.78 O ATOM 267 NE2 GLN A 79 -8.499 -8.803 8.008 1.00 2.43 N ATOM 0 H GLN A 79 -4.529 -8.145 4.159 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.446 -6.017 4.865 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -6.710 -8.432 5.607 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -5.209 -8.272 6.497 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -6.209 -6.490 7.887 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -7.706 -6.615 6.983 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -9.058 -8.448 7.233 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -8.859 -9.556 8.594 1.00 2.43 H new ATOM 276 N ASP A 80 -3.347 -5.764 5.233 1.00 0.34 N ATOM 277 CA ASP A 80 -2.232 -5.020 5.796 1.00 0.33 C ATOM 278 C ASP A 80 -2.203 -3.580 5.274 1.00 0.34 C ATOM 279 O ASP A 80 -1.241 -3.154 4.631 1.00 0.37 O ATOM 280 CB ASP A 80 -0.914 -5.733 5.484 1.00 0.45 C ATOM 281 CG ASP A 80 -0.888 -7.160 5.990 1.00 0.60 C ATOM 282 OD1 ASP A 80 -0.595 -7.363 7.184 1.00 0.77 O ATOM 283 OD2 ASP A 80 -1.159 -8.083 5.193 1.00 0.76 O ATOM 0 H ASP A 80 -3.121 -6.283 4.385 1.00 0.34 H new ATOM 0 HA ASP A 80 -2.363 -4.976 6.877 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.751 -5.731 4.406 1.00 0.45 H new ATOM 0 HB3 ASP A 80 -0.090 -5.178 5.932 1.00 0.45 H new ATOM 288 N ASP A 81 -3.270 -2.843 5.559 1.00 0.41 N ATOM 289 CA ASP A 81 -3.359 -1.417 5.227 1.00 0.52 C ATOM 290 C ASP A 81 -2.276 -0.636 5.953 1.00 0.48 C ATOM 291 O ASP A 81 -1.632 0.240 5.376 1.00 0.53 O ATOM 292 CB ASP A 81 -4.722 -0.836 5.621 1.00 0.72 C ATOM 293 CG ASP A 81 -5.842 -1.211 4.674 1.00 1.09 C ATOM 294 OD1 ASP A 81 -6.412 -2.310 4.834 1.00 1.38 O ATOM 295 OD2 ASP A 81 -6.125 -0.428 3.741 1.00 1.68 O ATOM 0 H ASP A 81 -4.099 -3.211 6.026 1.00 0.41 H new ATOM 0 HA ASP A 81 -3.229 -1.328 4.148 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -4.977 -1.179 6.624 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -4.645 0.250 5.665 1.00 0.72 H new ATOM 300 N GLU A 82 -2.082 -0.979 7.224 1.00 0.44 N ATOM 301 CA GLU A 82 -1.084 -0.336 8.071 1.00 0.52 C ATOM 302 C GLU A 82 0.278 -0.416 7.400 1.00 0.40 C ATOM 303 O GLU A 82 1.023 0.560 7.321 1.00 0.52 O ATOM 304 CB GLU A 82 -1.043 -1.043 9.429 1.00 0.68 C ATOM 305 CG GLU A 82 -0.124 -0.391 10.444 1.00 1.52 C ATOM 306 CD GLU A 82 -0.563 1.010 10.796 1.00 2.05 C ATOM 307 OE1 GLU A 82 -1.685 1.176 11.312 1.00 2.55 O ATOM 308 OE2 GLU A 82 0.219 1.953 10.571 1.00 2.65 O ATOM 0 H GLU A 82 -2.613 -1.711 7.695 1.00 0.44 H new ATOM 0 HA GLU A 82 -1.345 0.712 8.220 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -2.052 -1.076 9.839 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -0.726 -2.075 9.279 1.00 0.68 H new ATOM 0 HG2 GLU A 82 -0.096 -0.999 11.348 1.00 1.52 H new ATOM 0 HG3 GLU A 82 0.891 -0.363 10.047 1.00 1.52 H new ATOM 315 N LEU A 83 0.560 -1.607 6.912 1.00 0.29 N ATOM 316 CA LEU A 83 1.757 -1.906 6.152 1.00 0.27 C ATOM 317 C LEU A 83 1.791 -1.085 4.856 1.00 0.25 C ATOM 318 O LEU A 83 2.729 -0.320 4.608 1.00 0.32 O ATOM 319 CB LEU A 83 1.728 -3.421 5.881 1.00 0.27 C ATOM 320 CG LEU A 83 2.690 -4.005 4.835 1.00 0.38 C ATOM 321 CD1 LEU A 83 2.051 -3.945 3.459 1.00 0.41 C ATOM 322 CD2 LEU A 83 4.039 -3.295 4.851 1.00 0.48 C ATOM 0 H LEU A 83 -0.052 -2.414 7.036 1.00 0.29 H new ATOM 0 HA LEU A 83 2.662 -1.639 6.698 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.920 -3.929 6.826 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.714 -3.683 5.579 1.00 0.27 H new ATOM 0 HG LEU A 83 2.881 -5.048 5.088 1.00 0.38 H new ATOM 0 HD11 LEU A 83 2.737 -4.360 2.721 1.00 0.41 H new ATOM 0 HD12 LEU A 83 1.127 -4.523 3.461 1.00 0.41 H new ATOM 0 HD13 LEU A 83 1.829 -2.908 3.206 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.691 -3.736 4.098 1.00 0.48 H new ATOM 0 HD22 LEU A 83 3.896 -2.237 4.632 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.496 -3.403 5.835 1.00 0.48 H new ATOM 334 N SER A 84 0.739 -1.231 4.060 1.00 0.26 N ATOM 335 CA SER A 84 0.682 -0.658 2.721 1.00 0.36 C ATOM 336 C SER A 84 0.884 0.853 2.731 1.00 0.28 C ATOM 337 O SER A 84 1.716 1.367 1.993 1.00 0.24 O ATOM 338 CB SER A 84 -0.651 -1.017 2.071 1.00 0.55 C ATOM 339 OG SER A 84 -0.834 -0.345 0.836 1.00 0.84 O ATOM 0 H SER A 84 -0.098 -1.750 4.324 1.00 0.26 H new ATOM 0 HA SER A 84 1.501 -1.081 2.139 1.00 0.36 H new ATOM 0 HB2 SER A 84 -0.698 -2.094 1.909 1.00 0.55 H new ATOM 0 HB3 SER A 84 -1.466 -0.761 2.748 1.00 0.55 H new ATOM 0 HG SER A 84 -1.787 -0.336 0.606 1.00 0.84 H new ATOM 345 N LEU A 85 0.149 1.549 3.591 1.00 0.28 N ATOM 346 CA LEU A 85 0.210 3.010 3.674 1.00 0.27 C ATOM 347 C LEU A 85 1.664 3.484 3.791 1.00 0.23 C ATOM 348 O LEU A 85 2.048 4.494 3.207 1.00 0.24 O ATOM 349 CB LEU A 85 -0.608 3.478 4.887 1.00 0.31 C ATOM 350 CG LEU A 85 -1.240 4.874 4.790 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.180 5.955 4.710 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.171 4.957 3.593 1.00 0.33 C ATOM 0 H LEU A 85 -0.504 1.123 4.249 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.210 3.441 2.765 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.404 2.754 5.061 1.00 0.31 H new ATOM 0 HB3 LEU A 85 0.039 3.457 5.764 1.00 0.31 H new ATOM 0 HG LEU A 85 -1.821 5.039 5.697 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.660 6.931 4.642 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.445 5.919 5.603 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.439 5.793 3.827 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.609 5.954 3.541 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.609 4.760 2.680 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -2.964 4.217 3.697 1.00 0.33 H new ATOM 364 N ARG A 86 2.480 2.707 4.491 1.00 0.20 N ATOM 365 CA ARG A 86 3.864 3.084 4.751 1.00 0.19 C ATOM 366 C ARG A 86 4.714 2.845 3.511 1.00 0.16 C ATOM 367 O ARG A 86 5.594 3.643 3.179 1.00 0.20 O ATOM 368 CB ARG A 86 4.416 2.299 5.942 1.00 0.24 C ATOM 369 CG ARG A 86 3.590 2.483 7.200 1.00 0.41 C ATOM 370 CD ARG A 86 4.112 1.645 8.351 1.00 0.53 C ATOM 371 NE ARG A 86 3.192 1.667 9.486 1.00 1.09 N ATOM 372 CZ ARG A 86 3.506 1.266 10.719 1.00 1.46 C ATOM 373 NH1 ARG A 86 4.726 0.825 10.999 1.00 1.35 N ATOM 374 NH2 ARG A 86 2.591 1.313 11.676 1.00 2.37 N ATOM 0 H ARG A 86 2.207 1.809 4.890 1.00 0.20 H new ATOM 0 HA ARG A 86 3.898 4.146 4.996 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.452 1.240 5.688 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.441 2.615 6.136 1.00 0.24 H new ATOM 0 HG2 ARG A 86 3.595 3.535 7.486 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.554 2.213 6.996 1.00 0.41 H new ATOM 0 HD2 ARG A 86 4.257 0.617 8.018 1.00 0.53 H new ATOM 0 HD3 ARG A 86 5.087 2.020 8.663 1.00 0.53 H new ATOM 0 HE ARG A 86 2.246 2.012 9.325 1.00 1.09 H new ATOM 0 HH11 ARG A 86 5.436 0.790 10.267 1.00 1.35 H new ATOM 0 HH12 ARG A 86 4.954 0.521 11.946 1.00 1.35 H new ATOM 0 HH21 ARG A 86 1.653 1.654 11.468 1.00 2.37 H new ATOM 0 HH22 ARG A 86 2.825 1.008 12.621 1.00 2.37 H new ATOM 388 N ALA A 87 4.433 1.746 2.820 1.00 0.16 N ATOM 389 CA ALA A 87 5.084 1.450 1.556 1.00 0.19 C ATOM 390 C ALA A 87 4.683 2.490 0.513 1.00 0.16 C ATOM 391 O ALA A 87 5.476 2.879 -0.345 1.00 0.19 O ATOM 392 CB ALA A 87 4.709 0.048 1.099 1.00 0.25 C ATOM 0 H ALA A 87 3.755 1.045 3.118 1.00 0.16 H new ATOM 0 HA ALA A 87 6.166 1.491 1.684 1.00 0.19 H new ATOM 0 HB1 ALA A 87 5.200 -0.169 0.150 1.00 0.25 H new ATOM 0 HB2 ALA A 87 5.030 -0.677 1.848 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.628 -0.016 0.971 1.00 0.25 H new ATOM 398 N LEU A 88 3.440 2.939 0.612 1.00 0.14 N ATOM 399 CA LEU A 88 2.907 3.984 -0.252 1.00 0.14 C ATOM 400 C LEU A 88 3.641 5.301 -0.037 1.00 0.15 C ATOM 401 O LEU A 88 4.087 5.937 -0.991 1.00 0.18 O ATOM 402 CB LEU A 88 1.418 4.166 0.028 1.00 0.17 C ATOM 403 CG LEU A 88 0.473 3.340 -0.844 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.503 3.853 -2.271 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.829 1.862 -0.820 1.00 0.18 C ATOM 0 H LEU A 88 2.770 2.588 1.296 1.00 0.14 H new ATOM 0 HA LEU A 88 3.052 3.682 -1.289 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.230 3.916 1.072 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.170 5.220 -0.097 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.532 3.448 -0.436 1.00 0.19 H new ATOM 0 HD11 LEU A 88 -0.173 3.259 -2.886 1.00 0.25 H new ATOM 0 HD12 LEU A 88 0.188 4.896 -2.289 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.516 3.773 -2.665 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.134 1.310 -1.452 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.844 1.726 -1.193 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.765 1.489 0.202 1.00 0.18 H new ATOM 417 N GLN A 89 3.750 5.709 1.221 1.00 0.17 N ATOM 418 CA GLN A 89 4.496 6.906 1.589 1.00 0.21 C ATOM 419 C GLN A 89 5.925 6.866 1.050 1.00 0.20 C ATOM 420 O GLN A 89 6.458 7.885 0.616 1.00 0.27 O ATOM 421 CB GLN A 89 4.537 7.053 3.110 1.00 0.28 C ATOM 422 CG GLN A 89 3.185 7.313 3.743 1.00 0.83 C ATOM 423 CD GLN A 89 3.272 7.484 5.248 1.00 1.19 C ATOM 424 OE1 GLN A 89 3.162 6.519 6.007 1.00 1.95 O ATOM 425 NE2 GLN A 89 3.485 8.711 5.692 1.00 1.51 N ATOM 0 H GLN A 89 3.326 5.223 2.011 1.00 0.17 H new ATOM 0 HA GLN A 89 3.984 7.760 1.146 1.00 0.21 H new ATOM 0 HB2 GLN A 89 4.959 6.145 3.541 1.00 0.28 H new ATOM 0 HB3 GLN A 89 5.210 7.871 3.367 1.00 0.28 H new ATOM 0 HG2 GLN A 89 2.748 8.209 3.303 1.00 0.83 H new ATOM 0 HG3 GLN A 89 2.514 6.485 3.513 1.00 0.83 H new ATOM 0 HE21 GLN A 89 3.571 9.484 5.032 1.00 1.51 H new ATOM 0 HE22 GLN A 89 3.564 8.884 6.694 1.00 1.51 H new ATOM 434 N ALA A 90 6.536 5.688 1.076 1.00 0.18 N ATOM 435 CA ALA A 90 7.922 5.537 0.653 1.00 0.22 C ATOM 436 C ALA A 90 8.064 5.520 -0.868 1.00 0.23 C ATOM 437 O ALA A 90 9.157 5.731 -1.396 1.00 0.36 O ATOM 438 CB ALA A 90 8.514 4.277 1.259 1.00 0.28 C ATOM 0 H ALA A 90 6.093 4.823 1.386 1.00 0.18 H new ATOM 0 HA ALA A 90 8.474 6.405 1.014 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.550 4.171 0.938 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.476 4.344 2.346 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.941 3.410 0.928 1.00 0.28 H new ATOM 444 N THR A 91 6.971 5.258 -1.573 1.00 0.20 N ATOM 445 CA THR A 91 6.999 5.253 -3.029 1.00 0.22 C ATOM 446 C THR A 91 6.551 6.593 -3.588 1.00 0.25 C ATOM 447 O THR A 91 7.035 7.043 -4.627 1.00 0.50 O ATOM 448 CB THR A 91 6.103 4.144 -3.614 1.00 0.27 C ATOM 449 OG1 THR A 91 4.786 4.218 -3.052 1.00 0.30 O ATOM 450 CG2 THR A 91 6.694 2.779 -3.338 1.00 0.32 C ATOM 0 H THR A 91 6.061 5.048 -1.164 1.00 0.20 H new ATOM 0 HA THR A 91 8.032 5.062 -3.320 1.00 0.22 H new ATOM 0 HB THR A 91 6.042 4.292 -4.692 1.00 0.27 H new ATOM 0 HG1 THR A 91 4.751 4.944 -2.395 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.046 2.010 -3.759 1.00 0.32 H new ATOM 0 HG22 THR A 91 7.682 2.711 -3.794 1.00 0.32 H new ATOM 0 HG23 THR A 91 6.780 2.631 -2.262 1.00 0.32 H new ATOM 458 N GLY A 92 5.632 7.230 -2.879 1.00 0.25 N ATOM 459 CA GLY A 92 5.055 8.468 -3.347 1.00 0.26 C ATOM 460 C GLY A 92 3.646 8.259 -3.857 1.00 0.29 C ATOM 461 O GLY A 92 2.968 9.208 -4.245 1.00 0.60 O ATOM 0 H GLY A 92 5.274 6.906 -1.980 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.046 9.197 -2.537 1.00 0.26 H new ATOM 0 HA3 GLY A 92 5.674 8.883 -4.142 1.00 0.26 H new ATOM 465 N GLY A 93 3.205 7.006 -3.838 1.00 0.19 N ATOM 466 CA GLY A 93 1.883 6.672 -4.322 1.00 0.20 C ATOM 467 C GLY A 93 1.919 5.643 -5.436 1.00 0.22 C ATOM 468 O GLY A 93 1.252 5.800 -6.459 1.00 0.37 O ATOM 0 H GLY A 93 3.745 6.213 -3.493 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.283 6.289 -3.497 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.391 7.576 -4.682 1.00 0.20 H new ATOM 472 N ASP A 94 2.704 4.589 -5.247 1.00 0.16 N ATOM 473 CA ASP A 94 2.797 3.534 -6.240 1.00 0.20 C ATOM 474 C ASP A 94 2.658 2.175 -5.573 1.00 0.19 C ATOM 475 O ASP A 94 3.482 1.790 -4.745 1.00 0.26 O ATOM 476 CB ASP A 94 4.125 3.614 -6.985 1.00 0.24 C ATOM 477 CG ASP A 94 4.113 2.773 -8.240 1.00 0.33 C ATOM 478 OD1 ASP A 94 4.296 1.543 -8.130 1.00 0.29 O ATOM 479 OD2 ASP A 94 3.926 3.330 -9.337 1.00 0.56 O ATOM 0 H ASP A 94 3.281 4.445 -4.419 1.00 0.16 H new ATOM 0 HA ASP A 94 1.987 3.664 -6.958 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.335 4.652 -7.244 1.00 0.24 H new ATOM 0 HB3 ASP A 94 4.930 3.280 -6.331 1.00 0.24 H new ATOM 484 N ILE A 95 1.602 1.466 -5.939 1.00 0.19 N ATOM 485 CA ILE A 95 1.289 0.166 -5.364 1.00 0.21 C ATOM 486 C ILE A 95 2.312 -0.885 -5.754 1.00 0.21 C ATOM 487 O ILE A 95 2.877 -1.559 -4.897 1.00 0.22 O ATOM 488 CB ILE A 95 -0.115 -0.297 -5.804 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.176 0.488 -5.045 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.302 -1.798 -5.589 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.204 0.175 -3.567 1.00 0.29 C ATOM 0 H ILE A 95 0.935 1.776 -6.646 1.00 0.19 H new ATOM 0 HA ILE A 95 1.313 0.281 -4.280 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.220 -0.104 -6.872 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.996 1.554 -5.181 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.155 0.273 -5.474 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.302 -2.090 -5.910 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.440 -2.344 -6.172 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.177 -2.032 -4.532 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -1.982 0.767 -3.084 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.413 -0.885 -3.423 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.237 0.417 -3.126 1.00 0.29 H new ATOM 503 N GLN A 96 2.542 -1.021 -7.043 1.00 0.21 N ATOM 504 CA GLN A 96 3.454 -2.038 -7.551 1.00 0.25 C ATOM 505 C GLN A 96 4.871 -1.846 -7.005 1.00 0.19 C ATOM 506 O GLN A 96 5.579 -2.820 -6.746 1.00 0.23 O ATOM 507 CB GLN A 96 3.453 -2.021 -9.073 1.00 0.36 C ATOM 508 CG GLN A 96 2.131 -2.464 -9.679 1.00 0.45 C ATOM 509 CD GLN A 96 2.081 -2.262 -11.179 1.00 1.22 C ATOM 510 OE1 GLN A 96 2.722 -1.360 -11.719 1.00 1.89 O ATOM 511 NE2 GLN A 96 1.318 -3.099 -11.860 1.00 2.05 N ATOM 0 H GLN A 96 2.112 -0.441 -7.764 1.00 0.21 H new ATOM 0 HA GLN A 96 3.105 -3.012 -7.207 1.00 0.25 H new ATOM 0 HB2 GLN A 96 3.683 -1.013 -9.418 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.248 -2.672 -9.437 1.00 0.36 H new ATOM 0 HG2 GLN A 96 1.967 -3.517 -9.452 1.00 0.45 H new ATOM 0 HG3 GLN A 96 1.318 -1.907 -9.214 1.00 0.45 H new ATOM 0 HE21 GLN A 96 0.804 -3.832 -11.372 1.00 2.05 H new ATOM 0 HE22 GLN A 96 1.243 -3.012 -12.874 1.00 2.05 H new ATOM 520 N ALA A 97 5.276 -0.597 -6.821 1.00 0.19 N ATOM 521 CA ALA A 97 6.564 -0.298 -6.205 1.00 0.16 C ATOM 522 C ALA A 97 6.510 -0.551 -4.703 1.00 0.14 C ATOM 523 O ALA A 97 7.502 -0.946 -4.088 1.00 0.15 O ATOM 524 CB ALA A 97 6.968 1.140 -6.489 1.00 0.19 C ATOM 0 H ALA A 97 4.734 0.225 -7.088 1.00 0.19 H new ATOM 0 HA ALA A 97 7.315 -0.959 -6.638 1.00 0.16 H new ATOM 0 HB1 ALA A 97 7.931 1.346 -6.022 1.00 0.19 H new ATOM 0 HB2 ALA A 97 7.047 1.290 -7.566 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.216 1.816 -6.083 1.00 0.19 H new ATOM 530 N ALA A 98 5.336 -0.348 -4.117 1.00 0.15 N ATOM 531 CA ALA A 98 5.151 -0.568 -2.696 1.00 0.16 C ATOM 532 C ALA A 98 5.262 -2.049 -2.391 1.00 0.18 C ATOM 533 O ALA A 98 5.814 -2.436 -1.371 1.00 0.24 O ATOM 534 CB ALA A 98 3.805 -0.028 -2.239 1.00 0.22 C ATOM 0 H ALA A 98 4.500 -0.031 -4.608 1.00 0.15 H new ATOM 0 HA ALA A 98 5.930 -0.033 -2.152 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.687 -0.203 -1.170 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.756 1.042 -2.439 1.00 0.22 H new ATOM 0 HB3 ALA A 98 3.007 -0.535 -2.780 1.00 0.22 H new ATOM 540 N LEU A 99 4.773 -2.868 -3.318 1.00 0.22 N ATOM 541 CA LEU A 99 4.831 -4.325 -3.193 1.00 0.28 C ATOM 542 C LEU A 99 6.273 -4.798 -3.055 1.00 0.27 C ATOM 543 O LEU A 99 6.543 -5.885 -2.547 1.00 0.36 O ATOM 544 CB LEU A 99 4.193 -4.991 -4.417 1.00 0.35 C ATOM 545 CG LEU A 99 2.772 -4.534 -4.757 1.00 0.74 C ATOM 546 CD1 LEU A 99 2.142 -5.468 -5.776 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.917 -4.433 -3.505 1.00 1.21 C ATOM 0 H LEU A 99 4.326 -2.544 -4.176 1.00 0.22 H new ATOM 0 HA LEU A 99 4.278 -4.608 -2.298 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.831 -4.807 -5.282 1.00 0.35 H new ATOM 0 HB3 LEU A 99 4.179 -6.069 -4.255 1.00 0.35 H new ATOM 0 HG LEU A 99 2.830 -3.539 -5.198 1.00 0.74 H new ATOM 0 HD11 LEU A 99 1.132 -5.128 -6.006 1.00 1.61 H new ATOM 0 HD12 LEU A 99 2.741 -5.470 -6.687 1.00 1.61 H new ATOM 0 HD13 LEU A 99 2.101 -6.478 -5.367 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.913 -4.106 -3.776 1.00 1.21 H new ATOM 0 HD22 LEU A 99 1.863 -5.408 -3.021 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.361 -3.712 -2.819 1.00 1.21 H new ATOM 559 N GLU A 100 7.189 -3.951 -3.483 1.00 0.24 N ATOM 560 CA GLU A 100 8.600 -4.272 -3.477 1.00 0.28 C ATOM 561 C GLU A 100 9.224 -3.753 -2.194 1.00 0.32 C ATOM 562 O GLU A 100 10.045 -4.425 -1.572 1.00 0.40 O ATOM 563 CB GLU A 100 9.280 -3.659 -4.702 1.00 0.29 C ATOM 564 CG GLU A 100 8.714 -4.161 -6.021 1.00 0.35 C ATOM 565 CD GLU A 100 8.864 -5.660 -6.188 1.00 1.21 C ATOM 566 OE1 GLU A 100 9.966 -6.116 -6.558 1.00 1.22 O ATOM 567 OE2 GLU A 100 7.873 -6.386 -5.963 1.00 2.20 O ATOM 0 H GLU A 100 6.974 -3.022 -3.844 1.00 0.24 H new ATOM 0 HA GLU A 100 8.734 -5.353 -3.522 1.00 0.28 H new ATOM 0 HB2 GLU A 100 9.178 -2.575 -4.660 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.347 -3.880 -4.665 1.00 0.29 H new ATOM 0 HG2 GLU A 100 7.658 -3.896 -6.083 1.00 0.35 H new ATOM 0 HG3 GLU A 100 9.218 -3.655 -6.844 1.00 0.35 H new ATOM 574 N LEU A 101 8.803 -2.558 -1.793 1.00 0.31 N ATOM 575 CA LEU A 101 9.218 -1.978 -0.533 1.00 0.35 C ATOM 576 C LEU A 101 8.681 -2.799 0.634 1.00 0.39 C ATOM 577 O LEU A 101 9.312 -2.892 1.683 1.00 0.50 O ATOM 578 CB LEU A 101 8.734 -0.534 -0.448 1.00 0.37 C ATOM 579 CG LEU A 101 9.513 0.459 -1.311 1.00 0.74 C ATOM 580 CD1 LEU A 101 8.991 1.865 -1.099 1.00 1.41 C ATOM 581 CD2 LEU A 101 10.999 0.400 -0.997 1.00 1.16 C ATOM 0 H LEU A 101 8.168 -1.971 -2.334 1.00 0.31 H new ATOM 0 HA LEU A 101 10.307 -1.987 -0.477 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.684 -0.500 -0.739 1.00 0.37 H new ATOM 0 HB3 LEU A 101 8.787 -0.209 0.591 1.00 0.37 H new ATOM 0 HG LEU A 101 9.371 0.184 -2.356 1.00 0.74 H new ATOM 0 HD11 LEU A 101 9.556 2.560 -1.720 1.00 1.41 H new ATOM 0 HD12 LEU A 101 7.937 1.907 -1.373 1.00 1.41 H new ATOM 0 HD13 LEU A 101 9.104 2.141 -0.051 1.00 1.41 H new ATOM 0 HD21 LEU A 101 11.532 1.115 -1.623 1.00 1.16 H new ATOM 0 HD22 LEU A 101 11.159 0.647 0.053 1.00 1.16 H new ATOM 0 HD23 LEU A 101 11.373 -0.605 -1.195 1.00 1.16 H new ATOM 593 N ILE A 102 7.514 -3.391 0.437 1.00 0.35 N ATOM 594 CA ILE A 102 6.955 -4.316 1.406 1.00 0.41 C ATOM 595 C ILE A 102 7.813 -5.569 1.480 1.00 0.49 C ATOM 596 O ILE A 102 8.266 -5.972 2.550 1.00 0.54 O ATOM 597 CB ILE A 102 5.513 -4.725 1.035 1.00 0.40 C ATOM 598 CG1 ILE A 102 4.590 -3.509 1.059 1.00 0.34 C ATOM 599 CG2 ILE A 102 4.996 -5.800 1.986 1.00 0.49 C ATOM 600 CD1 ILE A 102 3.289 -3.729 0.322 1.00 0.36 C ATOM 0 H ILE A 102 6.934 -3.246 -0.390 1.00 0.35 H new ATOM 0 HA ILE A 102 6.938 -3.809 2.371 1.00 0.41 H new ATOM 0 HB ILE A 102 5.524 -5.135 0.025 1.00 0.40 H new ATOM 0 HG12 ILE A 102 4.373 -3.247 2.095 1.00 0.34 H new ATOM 0 HG13 ILE A 102 5.110 -2.659 0.618 1.00 0.34 H new ATOM 0 HG21 ILE A 102 3.979 -6.074 1.707 1.00 0.49 H new ATOM 0 HG22 ILE A 102 5.638 -6.679 1.925 1.00 0.49 H new ATOM 0 HG23 ILE A 102 5.002 -5.416 3.006 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.681 -2.826 0.379 1.00 0.36 H new ATOM 0 HD12 ILE A 102 3.497 -3.961 -0.722 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.749 -4.559 0.777 1.00 0.36 H new