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=-0.8) USER MOD Single : A 69 GLN : amide:sc= -1.83! C(o=-1.8!,f=-9.3!) USER MOD Single : A 71 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.29) USER MOD Single : A 72 GLN : amide:sc= -0.0602 X(o=-0.06,f=-0.052) USER MOD Single : A 76 MET CE :methyl 161:sc= -0.124 (180deg=-0.667) USER MOD Single : A 79 GLN : amide:sc= -0.278 X(o=-0.28,f=-0.41) USER MOD Single : A 84 SER OG : rot 150:sc=-0.00992 USER MOD Single : A 89 GLN : amide:sc= -0.776 K(o=-0.78,f=-3.8!) USER MOD Single : A 91 THR OG1 : rot -80:sc= 0.871 USER MOD Single : A 96 GLN : amide:sc= -0.835 K(o=-0.84,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N TRP A 66 -3.445 7.828 -0.237 1.00 0.32 N ATOM 37 CA TRP A 66 -3.105 6.450 -0.589 1.00 0.17 C ATOM 38 C TRP A 66 -4.245 5.464 -0.350 1.00 0.15 C ATOM 39 O TRP A 66 -4.064 4.263 -0.508 1.00 0.16 O ATOM 40 CB TRP A 66 -1.844 6.013 0.153 1.00 0.37 C ATOM 41 CG TRP A 66 -0.682 6.924 -0.124 1.00 0.29 C ATOM 42 CD1 TRP A 66 0.021 7.007 -1.284 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.104 7.892 0.767 1.00 0.73 C ATOM 44 NE1 TRP A 66 1.005 7.961 -1.177 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.950 8.517 0.072 1.00 0.47 C ATOM 46 CE3 TRP A 66 -0.370 8.290 2.080 1.00 1.45 C ATOM 47 CZ2 TRP A 66 1.731 9.516 0.642 1.00 0.75 C ATOM 48 CZ3 TRP A 66 0.407 9.283 2.646 1.00 1.79 C ATOM 49 CH2 TRP A 66 1.448 9.885 1.927 1.00 1.41 C ATOM 0 HA TRP A 66 -2.918 6.438 -1.663 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -2.042 5.994 1.225 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.585 4.996 -0.141 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.166 6.409 -2.164 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.668 8.213 -1.910 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -1.169 7.830 2.643 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 2.532 9.984 0.089 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 0.208 9.600 3.659 1.00 1.79 H new ATOM 0 HH2 TRP A 66 2.039 10.657 2.398 1.00 1.41 H new ATOM 60 N GLN A 67 -5.419 5.962 -0.007 1.00 0.25 N ATOM 61 CA GLN A 67 -6.582 5.102 0.180 1.00 0.32 C ATOM 62 C GLN A 67 -7.093 4.507 -1.137 1.00 0.31 C ATOM 63 O GLN A 67 -7.496 3.346 -1.160 1.00 0.34 O ATOM 64 CB GLN A 67 -7.691 5.841 0.913 1.00 0.42 C ATOM 65 CG GLN A 67 -7.488 5.848 2.416 1.00 0.77 C ATOM 66 CD GLN A 67 -8.525 6.683 3.139 1.00 1.15 C ATOM 67 OE1 GLN A 67 -9.002 7.691 2.612 1.00 1.69 O ATOM 68 NE2 GLN A 67 -8.881 6.278 4.349 1.00 1.75 N ATOM 0 H GLN A 67 -5.596 6.954 0.148 1.00 0.25 H new ATOM 0 HA GLN A 67 -6.259 4.263 0.797 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -7.740 6.868 0.551 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.649 5.375 0.681 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -7.526 4.825 2.789 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -6.494 6.233 2.643 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -8.463 5.438 4.749 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -9.574 6.806 4.880 1.00 1.75 H new ATOM 77 N PRO A 68 -7.115 5.272 -2.252 1.00 0.33 N ATOM 78 CA PRO A 68 -7.374 4.689 -3.573 1.00 0.38 C ATOM 79 C PRO A 68 -6.404 3.548 -3.866 1.00 0.31 C ATOM 80 O PRO A 68 -6.764 2.541 -4.477 1.00 0.34 O ATOM 81 CB PRO A 68 -7.136 5.847 -4.537 1.00 0.48 C ATOM 82 CG PRO A 68 -7.382 7.073 -3.729 1.00 0.49 C ATOM 83 CD PRO A 68 -6.965 6.741 -2.324 1.00 0.37 C ATOM 0 HA PRO A 68 -8.375 4.266 -3.652 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -6.120 5.831 -4.931 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -7.810 5.795 -5.392 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -6.809 7.916 -4.116 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -8.433 7.359 -3.766 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -5.938 7.049 -2.128 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.594 7.244 -1.590 1.00 0.37 H new ATOM 91 N GLN A 69 -5.168 3.719 -3.409 1.00 0.26 N ATOM 92 CA GLN A 69 -4.160 2.679 -3.508 1.00 0.24 C ATOM 93 C GLN A 69 -4.511 1.506 -2.597 1.00 0.23 C ATOM 94 O GLN A 69 -4.430 0.349 -3.010 1.00 0.32 O ATOM 95 CB GLN A 69 -2.774 3.230 -3.164 1.00 0.22 C ATOM 96 CG GLN A 69 -2.159 4.076 -4.267 1.00 0.30 C ATOM 97 CD GLN A 69 -2.416 5.562 -4.120 1.00 0.69 C ATOM 98 OE1 GLN A 69 -3.429 5.989 -3.564 1.00 1.47 O ATOM 99 NE2 GLN A 69 -1.492 6.361 -4.634 1.00 1.45 N ATOM 0 H GLN A 69 -4.842 4.577 -2.964 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.138 2.323 -4.538 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -2.847 3.830 -2.257 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -2.107 2.397 -2.943 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.083 3.904 -4.285 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -2.552 3.743 -5.228 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -0.668 5.964 -5.086 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -1.605 7.373 -4.578 1.00 1.45 H new ATOM 108 N LEU A 70 -4.911 1.809 -1.362 1.00 0.20 N ATOM 109 CA LEU A 70 -5.381 0.778 -0.431 1.00 0.25 C ATOM 110 C LEU A 70 -6.499 -0.019 -1.072 1.00 0.25 C ATOM 111 O LEU A 70 -6.561 -1.233 -0.940 1.00 0.28 O ATOM 112 CB LEU A 70 -5.904 1.386 0.880 1.00 0.29 C ATOM 113 CG LEU A 70 -4.967 2.350 1.581 1.00 0.30 C ATOM 114 CD1 LEU A 70 -5.441 2.626 2.998 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.533 1.835 1.569 1.00 0.35 C ATOM 0 H LEU A 70 -4.920 2.756 -0.982 1.00 0.20 H new ATOM 0 HA LEU A 70 -4.531 0.136 -0.201 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.839 1.906 0.670 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -6.139 0.573 1.567 1.00 0.29 H new ATOM 0 HG LEU A 70 -4.980 3.291 1.032 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -4.754 3.320 3.483 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -6.439 3.064 2.969 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -5.470 1.693 3.560 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -2.886 2.549 2.079 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -3.487 0.874 2.081 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -3.198 1.714 0.539 1.00 0.35 H new ATOM 127 N GLN A 71 -7.370 0.685 -1.786 1.00 0.26 N ATOM 128 CA GLN A 71 -8.527 0.081 -2.416 1.00 0.28 C ATOM 129 C GLN A 71 -8.116 -1.081 -3.322 1.00 0.23 C ATOM 130 O GLN A 71 -8.834 -2.076 -3.430 1.00 0.23 O ATOM 131 CB GLN A 71 -9.283 1.143 -3.212 1.00 0.35 C ATOM 132 CG GLN A 71 -10.641 0.691 -3.710 1.00 1.25 C ATOM 133 CD GLN A 71 -11.578 0.307 -2.582 1.00 1.82 C ATOM 134 OE1 GLN A 71 -11.641 -0.853 -2.178 1.00 2.46 O ATOM 135 NE2 GLN A 71 -12.308 1.280 -2.066 1.00 2.48 N ATOM 0 H GLN A 71 -7.290 1.690 -1.941 1.00 0.26 H new ATOM 0 HA GLN A 71 -9.180 -0.321 -1.641 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -9.412 2.027 -2.587 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -8.676 1.443 -4.066 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -11.093 1.491 -4.297 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -10.514 -0.161 -4.378 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -12.225 2.229 -2.431 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -12.955 1.082 -1.302 1.00 2.48 H new ATOM 144 N GLN A 72 -6.948 -0.961 -3.952 1.00 0.25 N ATOM 145 CA GLN A 72 -6.411 -2.008 -4.783 1.00 0.27 C ATOM 146 C GLN A 72 -6.072 -3.233 -3.944 1.00 0.29 C ATOM 147 O GLN A 72 -6.433 -4.360 -4.284 1.00 0.42 O ATOM 148 CB GLN A 72 -5.159 -1.490 -5.464 1.00 0.33 C ATOM 149 CG GLN A 72 -5.380 -0.255 -6.321 1.00 1.05 C ATOM 150 CD GLN A 72 -6.363 -0.488 -7.452 1.00 1.27 C ATOM 151 OE1 GLN A 72 -5.978 -0.878 -8.555 1.00 2.02 O ATOM 152 NE2 GLN A 72 -7.635 -0.238 -7.193 1.00 1.32 N ATOM 0 H GLN A 72 -6.357 -0.132 -3.893 1.00 0.25 H new ATOM 0 HA GLN A 72 -7.152 -2.298 -5.528 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -4.413 -1.261 -4.703 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.745 -2.282 -6.088 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -5.744 0.557 -5.692 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -4.426 0.068 -6.737 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -7.913 0.084 -6.266 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -8.338 -0.367 -7.920 1.00 1.32 H new ATOM 161 N LEU A 73 -5.392 -2.988 -2.836 1.00 0.23 N ATOM 162 CA LEU A 73 -4.964 -4.042 -1.926 1.00 0.28 C ATOM 163 C LEU A 73 -6.168 -4.688 -1.255 1.00 0.28 C ATOM 164 O LEU A 73 -6.263 -5.912 -1.150 1.00 0.31 O ATOM 165 CB LEU A 73 -4.051 -3.437 -0.864 1.00 0.38 C ATOM 166 CG LEU A 73 -2.958 -2.521 -1.406 1.00 0.44 C ATOM 167 CD1 LEU A 73 -2.448 -1.609 -0.306 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.821 -3.339 -1.996 1.00 0.55 C ATOM 0 H LEU A 73 -5.120 -2.051 -2.540 1.00 0.23 H new ATOM 0 HA LEU A 73 -4.429 -4.807 -2.489 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -4.661 -2.873 -0.159 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -3.583 -4.246 -0.304 1.00 0.38 H new ATOM 0 HG LEU A 73 -3.380 -1.905 -2.200 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -1.668 -0.960 -0.704 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -3.269 -1.000 0.072 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -2.039 -2.211 0.506 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -1.051 -2.669 -2.378 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.395 -3.980 -1.224 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.201 -3.956 -2.810 1.00 0.55 H new ATOM 180 N ARG A 74 -7.086 -3.843 -0.814 1.00 0.29 N ATOM 181 CA ARG A 74 -8.321 -4.282 -0.183 1.00 0.36 C ATOM 182 C ARG A 74 -9.101 -5.209 -1.111 1.00 0.35 C ATOM 183 O ARG A 74 -9.759 -6.151 -0.664 1.00 0.43 O ATOM 184 CB ARG A 74 -9.161 -3.060 0.186 1.00 0.42 C ATOM 185 CG ARG A 74 -8.498 -2.172 1.227 1.00 0.48 C ATOM 186 CD ARG A 74 -9.014 -0.742 1.155 1.00 0.55 C ATOM 187 NE ARG A 74 -10.439 -0.654 1.480 1.00 0.95 N ATOM 188 CZ ARG A 74 -11.061 0.463 1.848 1.00 1.09 C ATOM 189 NH1 ARG A 74 -10.368 1.581 2.058 1.00 1.36 N ATOM 190 NH2 ARG A 74 -12.375 0.444 2.047 1.00 1.50 N ATOM 0 H ARG A 74 -6.995 -2.829 -0.884 1.00 0.29 H new ATOM 0 HA ARG A 74 -8.082 -4.841 0.722 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -9.354 -2.474 -0.713 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -10.128 -3.392 0.563 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -8.683 -2.576 2.222 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -7.418 -2.178 1.076 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -8.446 -0.117 1.844 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.846 -0.346 0.153 1.00 0.55 H new ATOM 0 HE ARG A 74 -10.993 -1.508 1.420 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -9.355 1.584 1.937 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -10.850 2.434 2.340 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -12.898 -0.422 1.917 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -12.860 1.296 2.329 1.00 1.50 H new ATOM 204 N ASP A 75 -8.997 -4.948 -2.410 1.00 0.32 N ATOM 205 CA ASP A 75 -9.644 -5.779 -3.422 1.00 0.38 C ATOM 206 C ASP A 75 -8.944 -7.131 -3.546 1.00 0.36 C ATOM 207 O ASP A 75 -9.572 -8.146 -3.842 1.00 0.41 O ATOM 208 CB ASP A 75 -9.635 -5.070 -4.777 1.00 0.45 C ATOM 209 CG ASP A 75 -10.288 -5.899 -5.864 1.00 0.66 C ATOM 210 OD1 ASP A 75 -11.531 -6.039 -5.845 1.00 0.83 O ATOM 211 OD2 ASP A 75 -9.567 -6.407 -6.749 1.00 0.75 O ATOM 0 H ASP A 75 -8.468 -4.163 -2.789 1.00 0.32 H new ATOM 0 HA ASP A 75 -10.675 -5.947 -3.110 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -10.155 -4.116 -4.689 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -8.607 -4.847 -5.061 1.00 0.45 H new ATOM 216 N MET A 76 -7.637 -7.137 -3.301 1.00 0.33 N ATOM 217 CA MET A 76 -6.838 -8.352 -3.425 1.00 0.38 C ATOM 218 C MET A 76 -6.991 -9.225 -2.187 1.00 0.46 C ATOM 219 O MET A 76 -6.628 -10.401 -2.191 1.00 0.65 O ATOM 220 CB MET A 76 -5.361 -8.005 -3.621 1.00 0.46 C ATOM 221 CG MET A 76 -5.069 -7.213 -4.883 1.00 0.97 C ATOM 222 SD MET A 76 -3.334 -6.731 -5.005 1.00 0.79 S ATOM 223 CE MET A 76 -2.533 -8.334 -4.984 1.00 1.44 C ATOM 0 H MET A 76 -7.108 -6.313 -3.015 1.00 0.33 H new ATOM 0 HA MET A 76 -7.197 -8.901 -4.295 1.00 0.38 H new ATOM 0 HB2 MET A 76 -5.016 -7.434 -2.759 1.00 0.46 H new ATOM 0 HB3 MET A 76 -4.782 -8.928 -3.643 1.00 0.46 H new ATOM 0 HG2 MET A 76 -5.340 -7.809 -5.754 1.00 0.97 H new ATOM 0 HG3 MET A 76 -5.694 -6.320 -4.901 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.523 -8.241 -5.382 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.487 -8.704 -3.960 1.00 1.44 H new ATOM 0 HE3 MET A 76 -3.102 -9.033 -5.597 1.00 1.44 H new ATOM 233 N GLY A 77 -7.526 -8.638 -1.128 1.00 0.40 N ATOM 234 CA GLY A 77 -7.704 -9.363 0.110 1.00 0.49 C ATOM 235 C GLY A 77 -6.587 -9.085 1.093 1.00 0.43 C ATOM 236 O GLY A 77 -6.318 -9.889 1.986 1.00 0.55 O ATOM 0 H GLY A 77 -7.841 -7.668 -1.105 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -8.659 -9.087 0.558 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -7.746 -10.432 -0.098 1.00 0.49 H new ATOM 240 N ILE A 78 -5.928 -7.947 0.922 1.00 0.32 N ATOM 241 CA ILE A 78 -4.835 -7.559 1.796 1.00 0.29 C ATOM 242 C ILE A 78 -5.381 -6.841 3.021 1.00 0.30 C ATOM 243 O ILE A 78 -6.199 -5.934 2.898 1.00 0.43 O ATOM 244 CB ILE A 78 -3.824 -6.639 1.075 1.00 0.33 C ATOM 245 CG1 ILE A 78 -3.460 -7.201 -0.305 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.569 -6.460 1.918 1.00 0.47 C ATOM 247 CD1 ILE A 78 -2.951 -8.630 -0.287 1.00 0.50 C ATOM 0 H ILE A 78 -6.134 -7.276 0.182 1.00 0.32 H new ATOM 0 HA ILE A 78 -4.315 -8.469 2.095 1.00 0.29 H new ATOM 0 HB ILE A 78 -4.294 -5.665 0.936 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -4.339 -7.150 -0.948 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -2.699 -6.563 -0.754 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.869 -5.809 1.394 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -2.835 -6.012 2.875 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -2.104 -7.431 2.089 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -2.718 -8.946 -1.304 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -2.052 -8.688 0.326 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -3.717 -9.284 0.130 1.00 0.50 H new ATOM 259 N GLN A 79 -4.946 -7.266 4.195 1.00 0.31 N ATOM 260 CA GLN A 79 -5.381 -6.647 5.437 1.00 0.43 C ATOM 261 C GLN A 79 -4.263 -5.785 6.017 1.00 0.34 C ATOM 262 O GLN A 79 -4.472 -4.999 6.943 1.00 0.42 O ATOM 263 CB GLN A 79 -5.800 -7.723 6.434 1.00 0.64 C ATOM 264 CG GLN A 79 -6.533 -7.183 7.648 1.00 1.08 C ATOM 265 CD GLN A 79 -7.766 -6.379 7.283 1.00 1.99 C ATOM 266 OE1 GLN A 79 -7.707 -5.155 7.153 1.00 2.78 O ATOM 267 NE2 GLN A 79 -8.882 -7.057 7.085 1.00 2.43 N ATOM 0 H GLN A 79 -4.291 -8.038 4.315 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.239 -6.006 5.234 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -6.440 -8.445 5.927 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -4.913 -8.262 6.767 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -6.824 -8.014 8.290 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -5.855 -6.556 8.227 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -8.891 -8.070 7.203 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -9.735 -6.567 6.815 1.00 2.43 H new ATOM 276 N ASP A 80 -3.070 -5.931 5.455 1.00 0.34 N ATOM 277 CA ASP A 80 -1.914 -5.166 5.887 1.00 0.33 C ATOM 278 C ASP A 80 -1.889 -3.810 5.182 1.00 0.34 C ATOM 279 O ASP A 80 -0.866 -3.392 4.635 1.00 0.37 O ATOM 280 CB ASP A 80 -0.628 -5.949 5.600 1.00 0.45 C ATOM 281 CG ASP A 80 -0.603 -7.307 6.276 1.00 0.60 C ATOM 282 OD1 ASP A 80 -0.484 -7.359 7.519 1.00 0.77 O ATOM 283 OD2 ASP A 80 -0.715 -8.332 5.571 1.00 0.76 O ATOM 0 H ASP A 80 -2.880 -6.580 4.691 1.00 0.34 H new ATOM 0 HA ASP A 80 -1.981 -4.995 6.961 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.522 -6.082 4.523 1.00 0.45 H new ATOM 0 HB3 ASP A 80 0.230 -5.366 5.935 1.00 0.45 H new ATOM 288 N ASP A 81 -3.036 -3.144 5.188 1.00 0.41 N ATOM 289 CA ASP A 81 -3.187 -1.819 4.590 1.00 0.52 C ATOM 290 C ASP A 81 -2.227 -0.829 5.216 1.00 0.48 C ATOM 291 O ASP A 81 -1.575 -0.061 4.515 1.00 0.53 O ATOM 292 CB ASP A 81 -4.614 -1.289 4.775 1.00 0.72 C ATOM 293 CG ASP A 81 -5.632 -1.975 3.895 1.00 1.09 C ATOM 294 OD1 ASP A 81 -6.040 -3.106 4.229 1.00 1.38 O ATOM 295 OD2 ASP A 81 -6.038 -1.373 2.879 1.00 1.68 O ATOM 0 H ASP A 81 -3.892 -3.506 5.608 1.00 0.41 H new ATOM 0 HA ASP A 81 -2.969 -1.924 3.527 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -4.906 -1.412 5.818 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -4.626 -0.220 4.564 1.00 0.72 H new ATOM 300 N GLU A 82 -2.146 -0.851 6.541 1.00 0.44 N ATOM 301 CA GLU A 82 -1.309 0.096 7.267 1.00 0.52 C ATOM 302 C GLU A 82 0.155 -0.141 6.923 1.00 0.40 C ATOM 303 O GLU A 82 0.932 0.800 6.771 1.00 0.52 O ATOM 304 CB GLU A 82 -1.538 -0.026 8.770 1.00 0.68 C ATOM 305 CG GLU A 82 -0.959 1.132 9.565 1.00 1.52 C ATOM 306 CD GLU A 82 -1.390 1.106 11.013 1.00 2.05 C ATOM 307 OE1 GLU A 82 -2.611 1.028 11.272 1.00 2.65 O ATOM 308 OE2 GLU A 82 -0.518 1.159 11.900 1.00 2.55 O ATOM 0 H GLU A 82 -2.648 -1.512 7.133 1.00 0.44 H new ATOM 0 HA GLU A 82 -1.580 1.109 6.968 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -2.609 -0.090 8.963 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -1.095 -0.957 9.123 1.00 0.68 H new ATOM 0 HG2 GLU A 82 0.129 1.098 9.512 1.00 1.52 H new ATOM 0 HG3 GLU A 82 -1.271 2.073 9.112 1.00 1.52 H new ATOM 315 N LEU A 83 0.511 -1.412 6.803 1.00 0.29 N ATOM 316 CA LEU A 83 1.811 -1.809 6.284 1.00 0.27 C ATOM 317 C LEU A 83 2.052 -1.135 4.933 1.00 0.25 C ATOM 318 O LEU A 83 3.019 -0.392 4.757 1.00 0.32 O ATOM 319 CB LEU A 83 1.846 -3.353 6.168 1.00 0.27 C ATOM 320 CG LEU A 83 2.956 -3.999 5.310 1.00 0.38 C ATOM 321 CD1 LEU A 83 2.499 -4.091 3.864 1.00 0.41 C ATOM 322 CD2 LEU A 83 4.280 -3.246 5.428 1.00 0.48 C ATOM 0 H LEU A 83 -0.091 -2.194 7.062 1.00 0.29 H new ATOM 0 HA LEU A 83 2.608 -1.492 6.957 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.926 -3.760 7.176 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.885 -3.678 5.768 1.00 0.27 H new ATOM 0 HG LEU A 83 3.137 -5.005 5.687 1.00 0.38 H new ATOM 0 HD11 LEU A 83 3.285 -4.547 3.262 1.00 0.41 H new ATOM 0 HD12 LEU A 83 1.597 -4.701 3.805 1.00 0.41 H new ATOM 0 HD13 LEU A 83 2.286 -3.091 3.485 1.00 0.41 H new ATOM 0 HD21 LEU A 83 5.033 -3.734 4.809 1.00 0.48 H new ATOM 0 HD22 LEU A 83 4.145 -2.218 5.092 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.608 -3.248 6.467 1.00 0.48 H new ATOM 334 N SER A 84 1.150 -1.371 3.998 1.00 0.26 N ATOM 335 CA SER A 84 1.337 -0.913 2.635 1.00 0.36 C ATOM 336 C SER A 84 1.305 0.608 2.561 1.00 0.28 C ATOM 337 O SER A 84 2.078 1.199 1.820 1.00 0.24 O ATOM 338 CB SER A 84 0.278 -1.528 1.725 1.00 0.55 C ATOM 339 OG SER A 84 0.604 -1.335 0.358 1.00 0.84 O ATOM 0 H SER A 84 0.280 -1.878 4.159 1.00 0.26 H new ATOM 0 HA SER A 84 2.319 -1.238 2.292 1.00 0.36 H new ATOM 0 HB2 SER A 84 0.190 -2.594 1.934 1.00 0.55 H new ATOM 0 HB3 SER A 84 -0.693 -1.080 1.937 1.00 0.55 H new ATOM 0 HG SER A 84 0.247 -2.078 -0.172 1.00 0.84 H new ATOM 345 N LEU A 85 0.433 1.228 3.353 1.00 0.28 N ATOM 346 CA LEU A 85 0.332 2.690 3.435 1.00 0.27 C ATOM 347 C LEU A 85 1.721 3.301 3.628 1.00 0.23 C ATOM 348 O LEU A 85 2.050 4.334 3.046 1.00 0.24 O ATOM 349 CB LEU A 85 -0.585 3.069 4.608 1.00 0.31 C ATOM 350 CG LEU A 85 -1.299 4.433 4.522 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.309 5.582 4.479 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.214 4.488 3.310 1.00 0.33 C ATOM 0 H LEU A 85 -0.225 0.735 3.957 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.090 3.079 2.508 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.345 2.294 4.709 1.00 0.31 H new ATOM 0 HB3 LEU A 85 0.009 3.054 5.522 1.00 0.31 H new ATOM 0 HG LEU A 85 -1.901 4.540 5.425 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.850 6.526 4.419 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.301 5.571 5.382 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.334 5.476 3.605 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.707 5.459 3.270 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.626 4.342 2.404 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -2.966 3.702 3.386 1.00 0.33 H new ATOM 364 N ARG A 86 2.545 2.616 4.401 1.00 0.20 N ATOM 365 CA ARG A 86 3.878 3.105 4.732 1.00 0.19 C ATOM 366 C ARG A 86 4.797 2.978 3.520 1.00 0.16 C ATOM 367 O ARG A 86 5.622 3.853 3.250 1.00 0.20 O ATOM 368 CB ARG A 86 4.439 2.335 5.932 1.00 0.24 C ATOM 369 CG ARG A 86 3.573 2.462 7.177 1.00 0.41 C ATOM 370 CD ARG A 86 4.072 1.581 8.309 1.00 0.53 C ATOM 371 NE ARG A 86 3.139 1.568 9.437 1.00 1.09 N ATOM 372 CZ ARG A 86 3.285 0.800 10.518 1.00 1.46 C ATOM 373 NH1 ARG A 86 4.346 0.014 10.643 1.00 1.35 N ATOM 374 NH2 ARG A 86 2.371 0.823 11.482 1.00 2.37 N ATOM 0 H ARG A 86 2.315 1.713 4.815 1.00 0.20 H new ATOM 0 HA ARG A 86 3.816 4.159 5.004 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.535 1.282 5.668 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.442 2.700 6.155 1.00 0.24 H new ATOM 0 HG2 ARG A 86 3.560 3.501 7.505 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.546 2.192 6.933 1.00 0.41 H new ATOM 0 HD2 ARG A 86 4.215 0.564 7.943 1.00 0.53 H new ATOM 0 HD3 ARG A 86 5.045 1.938 8.646 1.00 0.53 H new ATOM 0 HE ARG A 86 2.327 2.184 9.394 1.00 1.09 H new ATOM 0 HH11 ARG A 86 5.056 -0.005 9.910 1.00 1.35 H new ATOM 0 HH12 ARG A 86 4.452 -0.571 11.472 1.00 1.35 H new ATOM 0 HH21 ARG A 86 1.555 1.429 11.397 1.00 2.37 H new ATOM 0 HH22 ARG A 86 2.485 0.235 12.307 1.00 2.37 H new ATOM 388 N ALA A 87 4.626 1.893 2.775 1.00 0.16 N ATOM 389 CA ALA A 87 5.366 1.685 1.543 1.00 0.19 C ATOM 390 C ALA A 87 4.882 2.666 0.477 1.00 0.16 C ATOM 391 O ALA A 87 5.644 3.105 -0.385 1.00 0.19 O ATOM 392 CB ALA A 87 5.200 0.249 1.076 1.00 0.25 C ATOM 0 H ALA A 87 3.977 1.141 3.007 1.00 0.16 H new ATOM 0 HA ALA A 87 6.426 1.866 1.721 1.00 0.19 H new ATOM 0 HB1 ALA A 87 5.758 0.100 0.151 1.00 0.25 H new ATOM 0 HB2 ALA A 87 5.579 -0.429 1.841 1.00 0.25 H new ATOM 0 HB3 ALA A 87 4.144 0.043 0.900 1.00 0.25 H new ATOM 398 N LEU A 88 3.601 3.002 0.553 1.00 0.14 N ATOM 399 CA LEU A 88 3.001 4.011 -0.307 1.00 0.14 C ATOM 400 C LEU A 88 3.633 5.374 -0.057 1.00 0.15 C ATOM 401 O LEU A 88 4.042 6.058 -0.993 1.00 0.18 O ATOM 402 CB LEU A 88 1.493 4.084 -0.059 1.00 0.17 C ATOM 403 CG LEU A 88 0.621 3.195 -0.945 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.673 3.669 -2.383 1.00 0.25 C ATOM 405 CD2 LEU A 88 1.039 1.740 -0.872 1.00 0.18 C ATOM 0 H LEU A 88 2.948 2.581 1.214 1.00 0.14 H new ATOM 0 HA LEU A 88 3.180 3.729 -1.345 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.304 3.822 0.982 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.174 5.118 -0.190 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.401 3.271 -0.572 1.00 0.19 H new ATOM 0 HD11 LEU A 88 0.047 3.026 -3.001 1.00 0.25 H new ATOM 0 HD12 LEU A 88 0.308 4.695 -2.441 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.701 3.628 -2.743 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.393 1.143 -1.516 1.00 0.18 H new ATOM 0 HD22 LEU A 88 2.073 1.641 -1.203 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.952 1.387 0.156 1.00 0.18 H new ATOM 417 N GLN A 89 3.705 5.756 1.214 1.00 0.17 N ATOM 418 CA GLN A 89 4.355 6.998 1.620 1.00 0.21 C ATOM 419 C GLN A 89 5.780 7.077 1.079 1.00 0.20 C ATOM 420 O GLN A 89 6.232 8.140 0.651 1.00 0.27 O ATOM 421 CB GLN A 89 4.383 7.099 3.148 1.00 0.28 C ATOM 422 CG GLN A 89 3.009 7.186 3.789 1.00 0.83 C ATOM 423 CD GLN A 89 3.068 7.150 5.303 1.00 1.19 C ATOM 424 OE1 GLN A 89 3.012 6.083 5.915 1.00 1.95 O ATOM 425 NE2 GLN A 89 3.184 8.315 5.920 1.00 1.51 N ATOM 0 H GLN A 89 3.317 5.217 1.988 1.00 0.17 H new ATOM 0 HA GLN A 89 3.782 7.828 1.207 1.00 0.21 H new ATOM 0 HB2 GLN A 89 4.905 6.230 3.549 1.00 0.28 H new ATOM 0 HB3 GLN A 89 4.961 7.978 3.433 1.00 0.28 H new ATOM 0 HG2 GLN A 89 2.521 8.107 3.470 1.00 0.83 H new ATOM 0 HG3 GLN A 89 2.393 6.360 3.433 1.00 0.83 H new ATOM 0 HE21 GLN A 89 3.227 9.177 5.377 1.00 1.51 H new ATOM 0 HE22 GLN A 89 3.230 8.350 6.938 1.00 1.51 H new ATOM 434 N ALA A 90 6.477 5.946 1.092 1.00 0.18 N ATOM 435 CA ALA A 90 7.868 5.892 0.658 1.00 0.22 C ATOM 436 C ALA A 90 8.006 5.981 -0.862 1.00 0.23 C ATOM 437 O ALA A 90 9.027 6.447 -1.374 1.00 0.36 O ATOM 438 CB ALA A 90 8.521 4.621 1.175 1.00 0.28 C ATOM 0 H ALA A 90 6.099 5.050 1.400 1.00 0.18 H new ATOM 0 HA ALA A 90 8.377 6.761 1.076 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.560 4.587 0.847 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.483 4.610 2.264 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.989 3.754 0.785 1.00 0.28 H new ATOM 444 N THR A 91 6.984 5.539 -1.581 1.00 0.20 N ATOM 445 CA THR A 91 7.029 5.528 -3.040 1.00 0.22 C ATOM 446 C THR A 91 6.401 6.784 -3.628 1.00 0.25 C ATOM 447 O THR A 91 6.647 7.134 -4.784 1.00 0.50 O ATOM 448 CB THR A 91 6.304 4.292 -3.606 1.00 0.27 C ATOM 449 OG1 THR A 91 4.991 4.184 -3.033 1.00 0.30 O ATOM 450 CG2 THR A 91 7.093 3.030 -3.315 1.00 0.32 C ATOM 0 H THR A 91 6.115 5.184 -1.181 1.00 0.20 H new ATOM 0 HA THR A 91 8.081 5.493 -3.323 1.00 0.22 H new ATOM 0 HB THR A 91 6.217 4.410 -4.686 1.00 0.27 H new ATOM 0 HG1 THR A 91 5.055 3.781 -2.142 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.564 2.168 -3.723 1.00 0.32 H new ATOM 0 HG22 THR A 91 8.078 3.103 -3.776 1.00 0.32 H new ATOM 0 HG23 THR A 91 7.204 2.911 -2.237 1.00 0.32 H new ATOM 458 N GLY A 92 5.588 7.452 -2.825 1.00 0.25 N ATOM 459 CA GLY A 92 4.866 8.614 -3.298 1.00 0.26 C ATOM 460 C GLY A 92 3.430 8.271 -3.627 1.00 0.29 C ATOM 461 O GLY A 92 2.580 9.148 -3.745 1.00 0.60 O ATOM 0 H GLY A 92 5.415 7.209 -1.850 1.00 0.25 H new ATOM 0 HA2 GLY A 92 4.891 9.395 -2.538 1.00 0.26 H new ATOM 0 HA3 GLY A 92 5.359 9.016 -4.184 1.00 0.26 H new ATOM 465 N GLY A 93 3.159 6.978 -3.740 1.00 0.19 N ATOM 466 CA GLY A 93 1.835 6.522 -4.094 1.00 0.20 C ATOM 467 C GLY A 93 1.861 5.487 -5.196 1.00 0.22 C ATOM 468 O GLY A 93 1.021 5.509 -6.097 1.00 0.37 O ATOM 0 H GLY A 93 3.840 6.234 -3.591 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.351 6.100 -3.213 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.233 7.373 -4.412 1.00 0.20 H new ATOM 472 N ASP A 94 2.813 4.567 -5.113 1.00 0.16 N ATOM 473 CA ASP A 94 2.969 3.540 -6.128 1.00 0.20 C ATOM 474 C ASP A 94 2.748 2.169 -5.507 1.00 0.19 C ATOM 475 O ASP A 94 3.505 1.733 -4.642 1.00 0.26 O ATOM 476 CB ASP A 94 4.364 3.617 -6.760 1.00 0.24 C ATOM 477 CG ASP A 94 4.499 2.741 -7.993 1.00 0.33 C ATOM 478 OD1 ASP A 94 4.218 1.528 -7.901 1.00 0.29 O ATOM 479 OD2 ASP A 94 4.889 3.253 -9.061 1.00 0.56 O ATOM 0 H ASP A 94 3.489 4.513 -4.351 1.00 0.16 H new ATOM 0 HA ASP A 94 2.228 3.702 -6.911 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.580 4.651 -7.029 1.00 0.24 H new ATOM 0 HB3 ASP A 94 5.109 3.317 -6.023 1.00 0.24 H new ATOM 484 N ILE A 95 1.688 1.510 -5.951 1.00 0.19 N ATOM 485 CA ILE A 95 1.323 0.193 -5.451 1.00 0.21 C ATOM 486 C ILE A 95 2.364 -0.847 -5.821 1.00 0.21 C ATOM 487 O ILE A 95 2.866 -1.570 -4.965 1.00 0.22 O ATOM 488 CB ILE A 95 -0.051 -0.227 -6.011 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.142 0.581 -5.323 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.294 -1.726 -5.841 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.354 0.184 -3.879 1.00 0.29 C ATOM 0 H ILE A 95 1.058 1.872 -6.667 1.00 0.19 H new ATOM 0 HA ILE A 95 1.271 0.253 -4.364 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.069 -0.022 -7.081 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.885 1.639 -5.369 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.077 0.456 -5.869 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.272 -1.984 -6.247 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.478 -2.282 -6.372 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.262 -1.982 -4.782 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.144 0.797 -3.445 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.640 -0.866 -3.829 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.430 0.335 -3.321 1.00 0.29 H new ATOM 503 N GLN A 96 2.691 -0.907 -7.096 1.00 0.21 N ATOM 504 CA GLN A 96 3.629 -1.897 -7.602 1.00 0.25 C ATOM 505 C GLN A 96 4.996 -1.773 -6.932 1.00 0.19 C ATOM 506 O GLN A 96 5.650 -2.778 -6.659 1.00 0.23 O ATOM 507 CB GLN A 96 3.757 -1.760 -9.112 1.00 0.36 C ATOM 508 CG GLN A 96 2.487 -2.142 -9.853 1.00 0.45 C ATOM 509 CD GLN A 96 2.583 -1.906 -11.348 1.00 1.22 C ATOM 510 OE1 GLN A 96 1.584 -1.624 -12.005 1.00 1.89 O ATOM 511 NE2 GLN A 96 3.782 -2.025 -11.896 1.00 2.05 N ATOM 0 H GLN A 96 2.319 -0.278 -7.808 1.00 0.21 H new ATOM 0 HA GLN A 96 3.241 -2.887 -7.363 1.00 0.25 H new ATOM 0 HB2 GLN A 96 4.018 -0.730 -9.357 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.577 -2.388 -9.460 1.00 0.36 H new ATOM 0 HG2 GLN A 96 2.268 -3.194 -9.670 1.00 0.45 H new ATOM 0 HG3 GLN A 96 1.652 -1.568 -9.452 1.00 0.45 H new ATOM 0 HE21 GLN A 96 4.587 -2.261 -11.316 1.00 2.05 H new ATOM 0 HE22 GLN A 96 3.901 -1.881 -12.899 1.00 2.05 H new ATOM 520 N ALA A 97 5.422 -0.546 -6.668 1.00 0.19 N ATOM 521 CA ALA A 97 6.692 -0.309 -5.993 1.00 0.16 C ATOM 522 C ALA A 97 6.588 -0.628 -4.502 1.00 0.14 C ATOM 523 O ALA A 97 7.566 -1.030 -3.868 1.00 0.15 O ATOM 524 CB ALA A 97 7.145 1.128 -6.202 1.00 0.19 C ATOM 0 H ALA A 97 4.908 0.301 -6.910 1.00 0.19 H new ATOM 0 HA ALA A 97 7.437 -0.975 -6.429 1.00 0.16 H new ATOM 0 HB1 ALA A 97 8.095 1.288 -5.691 1.00 0.19 H new ATOM 0 HB2 ALA A 97 7.269 1.319 -7.268 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.396 1.808 -5.797 1.00 0.19 H new ATOM 530 N ALA A 98 5.397 -0.455 -3.944 1.00 0.15 N ATOM 531 CA ALA A 98 5.154 -0.763 -2.542 1.00 0.16 C ATOM 532 C ALA A 98 5.320 -2.252 -2.287 1.00 0.18 C ATOM 533 O ALA A 98 5.985 -2.644 -1.336 1.00 0.24 O ATOM 534 CB ALA A 98 3.768 -0.299 -2.128 1.00 0.22 C ATOM 0 H ALA A 98 4.581 -0.101 -4.444 1.00 0.15 H new ATOM 0 HA ALA A 98 5.888 -0.229 -1.939 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.603 -0.537 -1.077 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.687 0.778 -2.273 1.00 0.22 H new ATOM 0 HB3 ALA A 98 3.018 -0.805 -2.736 1.00 0.22 H new ATOM 540 N LEU A 99 4.738 -3.081 -3.156 1.00 0.22 N ATOM 541 CA LEU A 99 4.877 -4.535 -3.057 1.00 0.28 C ATOM 542 C LEU A 99 6.336 -4.983 -3.172 1.00 0.27 C ATOM 543 O LEU A 99 6.652 -6.153 -2.965 1.00 0.36 O ATOM 544 CB LEU A 99 4.034 -5.237 -4.127 1.00 0.35 C ATOM 545 CG LEU A 99 2.553 -5.421 -3.776 1.00 0.74 C ATOM 546 CD1 LEU A 99 1.815 -4.093 -3.752 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.892 -6.385 -4.752 1.00 1.21 C ATOM 0 H LEU A 99 4.164 -2.768 -3.939 1.00 0.22 H new ATOM 0 HA LEU A 99 4.515 -4.820 -2.069 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.103 -4.666 -5.053 1.00 0.35 H new ATOM 0 HB3 LEU A 99 4.469 -6.217 -4.324 1.00 0.35 H new ATOM 0 HG LEU A 99 2.499 -5.845 -2.773 1.00 0.74 H new ATOM 0 HD11 LEU A 99 0.768 -4.263 -3.500 1.00 1.61 H new ATOM 0 HD12 LEU A 99 2.267 -3.439 -3.006 1.00 1.61 H new ATOM 0 HD13 LEU A 99 1.880 -3.623 -4.733 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.841 -6.505 -4.489 1.00 1.21 H new ATOM 0 HD22 LEU A 99 1.970 -5.988 -5.764 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.391 -7.353 -4.702 1.00 1.21 H new ATOM 559 N GLU A 100 7.219 -4.047 -3.480 1.00 0.24 N ATOM 560 CA GLU A 100 8.639 -4.330 -3.540 1.00 0.28 C ATOM 561 C GLU A 100 9.239 -3.980 -2.195 1.00 0.32 C ATOM 562 O GLU A 100 9.921 -4.790 -1.574 1.00 0.40 O ATOM 563 CB GLU A 100 9.320 -3.517 -4.640 1.00 0.29 C ATOM 564 CG GLU A 100 8.741 -3.730 -6.026 1.00 0.35 C ATOM 565 CD GLU A 100 9.465 -2.910 -7.070 1.00 1.21 C ATOM 566 OE1 GLU A 100 9.172 -1.703 -7.190 1.00 2.20 O ATOM 567 OE2 GLU A 100 10.316 -3.465 -7.791 1.00 1.22 O ATOM 0 H GLU A 100 6.973 -3.080 -3.693 1.00 0.24 H new ATOM 0 HA GLU A 100 8.791 -5.384 -3.771 1.00 0.28 H new ATOM 0 HB2 GLU A 100 9.250 -2.459 -4.389 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.380 -3.771 -4.659 1.00 0.29 H new ATOM 0 HG2 GLU A 100 8.802 -4.787 -6.287 1.00 0.35 H new ATOM 0 HG3 GLU A 100 7.684 -3.463 -6.023 1.00 0.35 H new ATOM 574 N LEU A 101 8.933 -2.766 -1.748 1.00 0.31 N ATOM 575 CA LEU A 101 9.325 -2.279 -0.439 1.00 0.35 C ATOM 576 C LEU A 101 8.848 -3.227 0.657 1.00 0.39 C ATOM 577 O LEU A 101 9.614 -3.612 1.533 1.00 0.50 O ATOM 578 CB LEU A 101 8.727 -0.888 -0.233 1.00 0.37 C ATOM 579 CG LEU A 101 9.411 0.242 -1.002 1.00 0.74 C ATOM 580 CD1 LEU A 101 8.743 1.565 -0.686 1.00 1.41 C ATOM 581 CD2 LEU A 101 10.889 0.305 -0.661 1.00 1.16 C ATOM 0 H LEU A 101 8.400 -2.089 -2.294 1.00 0.31 H new ATOM 0 HA LEU A 101 10.412 -2.227 -0.384 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.676 -0.917 -0.522 1.00 0.37 H new ATOM 0 HB3 LEU A 101 8.759 -0.652 0.831 1.00 0.37 H new ATOM 0 HG LEU A 101 9.314 0.042 -2.069 1.00 0.74 H new ATOM 0 HD11 LEU A 101 9.238 2.364 -1.239 1.00 1.41 H new ATOM 0 HD12 LEU A 101 7.693 1.520 -0.975 1.00 1.41 H new ATOM 0 HD13 LEU A 101 8.817 1.764 0.383 1.00 1.41 H new ATOM 0 HD21 LEU A 101 11.357 1.116 -1.219 1.00 1.16 H new ATOM 0 HD22 LEU A 101 11.009 0.484 0.408 1.00 1.16 H new ATOM 0 HD23 LEU A 101 11.364 -0.639 -0.926 1.00 1.16 H new ATOM 593 N ILE A 102 7.583 -3.614 0.576 1.00 0.35 N ATOM 594 CA ILE A 102 6.989 -4.529 1.542 1.00 0.41 C ATOM 595 C ILE A 102 7.717 -5.866 1.545 1.00 0.49 C ATOM 596 O ILE A 102 8.098 -6.382 2.593 1.00 0.54 O ATOM 597 CB ILE A 102 5.502 -4.774 1.231 1.00 0.40 C ATOM 598 CG1 ILE A 102 4.741 -3.451 1.261 1.00 0.34 C ATOM 599 CG2 ILE A 102 4.902 -5.763 2.225 1.00 0.49 C ATOM 600 CD1 ILE A 102 3.417 -3.506 0.534 1.00 0.36 C ATOM 0 H ILE A 102 6.943 -3.306 -0.156 1.00 0.35 H new ATOM 0 HA ILE A 102 7.080 -4.063 2.523 1.00 0.41 H new ATOM 0 HB ILE A 102 5.417 -5.205 0.233 1.00 0.40 H new ATOM 0 HG12 ILE A 102 4.567 -3.164 2.298 1.00 0.34 H new ATOM 0 HG13 ILE A 102 5.361 -2.673 0.815 1.00 0.34 H new ATOM 0 HG21 ILE A 102 3.850 -5.923 1.989 1.00 0.49 H new ATOM 0 HG22 ILE A 102 5.436 -6.711 2.163 1.00 0.49 H new ATOM 0 HG23 ILE A 102 4.990 -5.362 3.235 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.928 -2.534 0.594 1.00 0.36 H new ATOM 0 HD12 ILE A 102 3.586 -3.763 -0.512 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.780 -4.261 0.995 1.00 0.36 H new