USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=2 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 X(o=0,f=0) USER MOD Single : A 69 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.4) USER MOD Single : A 71 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.23) USER MOD Single : A 72 GLN : amide:sc= -0.891 K(o=-0.89,f=-0.081) USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -0.283 X(o=-0.28,f=0) USER MOD Single : A 84 SER OG : rot -165:sc= -0.956 USER MOD Single : A 89 GLN : amide:sc= -0.0169 X(o=-0.017,f=-0.007) USER MOD Single : A 91 THR OG1 : rot -85:sc= 1.24 USER MOD Single : A 96 GLN : amide:sc= -0.337 K(o=-0.34,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 36 N TRP A 66 -3.796 7.843 -0.499 1.00 0.32 N ATOM 37 CA TRP A 66 -3.326 6.473 -0.557 1.00 0.17 C ATOM 38 C TRP A 66 -4.423 5.501 -0.183 1.00 0.15 C ATOM 39 O TRP A 66 -4.232 4.298 -0.252 1.00 0.16 O ATOM 40 CB TRP A 66 -2.125 6.268 0.358 1.00 0.37 C ATOM 41 CG TRP A 66 -1.061 7.295 0.146 1.00 0.29 C ATOM 42 CD1 TRP A 66 -0.320 7.458 -0.974 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.624 8.300 1.070 1.00 0.73 C ATOM 44 NE1 TRP A 66 0.555 8.504 -0.818 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.386 9.039 0.430 1.00 0.47 C ATOM 46 CE3 TRP A 66 -0.997 8.654 2.368 1.00 1.45 C ATOM 47 CZ2 TRP A 66 1.041 10.103 1.050 1.00 0.75 C ATOM 48 CZ3 TRP A 66 -0.347 9.709 2.983 1.00 1.79 C ATOM 49 CH2 TRP A 66 0.657 10.425 2.321 1.00 1.41 C ATOM 0 HA TRP A 66 -3.023 6.278 -1.586 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -2.454 6.300 1.397 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.707 5.276 0.186 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.405 6.852 -1.864 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.222 8.829 -1.518 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -1.778 8.114 2.882 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 1.822 10.651 0.545 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 -0.619 9.985 3.991 1.00 1.79 H new ATOM 0 HH2 TRP A 66 1.138 11.250 2.826 1.00 1.41 H new ATOM 60 N GLN A 67 -5.579 6.018 0.190 1.00 0.25 N ATOM 61 CA GLN A 67 -6.685 5.154 0.570 1.00 0.32 C ATOM 62 C GLN A 67 -7.265 4.424 -0.651 1.00 0.31 C ATOM 63 O GLN A 67 -7.548 3.229 -0.576 1.00 0.34 O ATOM 64 CB GLN A 67 -7.768 5.939 1.296 1.00 0.42 C ATOM 65 CG GLN A 67 -8.699 5.052 2.098 1.00 0.77 C ATOM 66 CD GLN A 67 -9.785 5.842 2.798 1.00 1.15 C ATOM 67 OE1 GLN A 67 -10.860 6.064 2.244 1.00 1.69 O ATOM 68 NE2 GLN A 67 -9.509 6.277 4.015 1.00 1.75 N ATOM 0 H GLN A 67 -5.777 7.017 0.238 1.00 0.25 H new ATOM 0 HA GLN A 67 -6.296 4.402 1.256 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -7.300 6.663 1.963 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.350 6.505 0.568 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -9.157 4.317 1.436 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -8.121 4.498 2.838 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -8.604 6.070 4.438 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -10.201 6.820 4.532 1.00 1.75 H new ATOM 77 N PRO A 68 -7.456 5.116 -1.799 1.00 0.33 N ATOM 78 CA PRO A 68 -7.821 4.457 -3.056 1.00 0.38 C ATOM 79 C PRO A 68 -6.728 3.491 -3.496 1.00 0.31 C ATOM 80 O PRO A 68 -6.988 2.497 -4.175 1.00 0.34 O ATOM 81 CB PRO A 68 -7.963 5.621 -4.049 1.00 0.48 C ATOM 82 CG PRO A 68 -8.205 6.812 -3.187 1.00 0.49 C ATOM 83 CD PRO A 68 -7.373 6.576 -1.970 1.00 0.37 C ATOM 0 HA PRO A 68 -8.730 3.861 -2.976 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -7.063 5.742 -4.651 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -8.789 5.456 -4.740 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -7.914 7.732 -3.693 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -9.260 6.908 -2.932 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -6.345 6.909 -2.112 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.764 7.108 -1.103 1.00 0.37 H new ATOM 91 N GLN A 69 -5.501 3.789 -3.081 1.00 0.26 N ATOM 92 CA GLN A 69 -4.376 2.889 -3.294 1.00 0.24 C ATOM 93 C GLN A 69 -4.524 1.657 -2.405 1.00 0.23 C ATOM 94 O GLN A 69 -4.364 0.530 -2.873 1.00 0.32 O ATOM 95 CB GLN A 69 -3.045 3.603 -3.024 1.00 0.22 C ATOM 96 CG GLN A 69 -2.468 4.328 -4.237 1.00 0.30 C ATOM 97 CD GLN A 69 -3.498 5.101 -5.040 1.00 0.69 C ATOM 98 OE1 GLN A 69 -4.134 4.558 -5.946 1.00 1.47 O ATOM 99 NE2 GLN A 69 -3.640 6.379 -4.740 1.00 1.45 N ATOM 0 H GLN A 69 -5.261 4.652 -2.593 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.374 2.571 -4.336 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -3.188 4.323 -2.218 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -2.318 2.871 -2.672 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.692 5.016 -3.901 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -1.987 3.599 -4.889 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -3.094 6.789 -3.982 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -4.296 6.957 -5.266 1.00 1.45 H new ATOM 108 N LEU A 70 -4.845 1.876 -1.126 1.00 0.20 N ATOM 109 CA LEU A 70 -5.154 0.774 -0.206 1.00 0.25 C ATOM 110 C LEU A 70 -6.154 -0.169 -0.846 1.00 0.25 C ATOM 111 O LEU A 70 -6.008 -1.386 -0.781 1.00 0.28 O ATOM 112 CB LEU A 70 -5.771 1.276 1.111 1.00 0.29 C ATOM 113 CG LEU A 70 -5.036 2.402 1.820 1.00 0.30 C ATOM 114 CD1 LEU A 70 -5.650 2.665 3.184 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.551 2.107 1.948 1.00 0.35 C ATOM 0 H LEU A 70 -4.898 2.803 -0.704 1.00 0.20 H new ATOM 0 HA LEU A 70 -4.212 0.270 0.008 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.788 1.609 0.906 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.844 0.432 1.797 1.00 0.29 H new ATOM 0 HG LEU A 70 -5.142 3.300 1.212 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -5.110 3.474 3.676 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -6.696 2.947 3.064 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -5.585 1.763 3.792 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -3.059 2.934 2.460 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -3.410 1.190 2.521 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -3.117 1.985 0.955 1.00 0.35 H new ATOM 127 N GLN A 71 -7.168 0.419 -1.474 1.00 0.26 N ATOM 128 CA GLN A 71 -8.261 -0.325 -2.068 1.00 0.28 C ATOM 129 C GLN A 71 -7.754 -1.337 -3.093 1.00 0.23 C ATOM 130 O GLN A 71 -8.324 -2.416 -3.235 1.00 0.23 O ATOM 131 CB GLN A 71 -9.250 0.647 -2.710 1.00 0.35 C ATOM 132 CG GLN A 71 -10.561 0.009 -3.133 1.00 1.25 C ATOM 133 CD GLN A 71 -11.268 -0.683 -1.982 1.00 1.82 C ATOM 134 OE1 GLN A 71 -12.025 -0.059 -1.241 1.00 2.46 O ATOM 135 NE2 GLN A 71 -11.049 -1.981 -1.844 1.00 2.48 N ATOM 0 H GLN A 71 -7.250 1.430 -1.583 1.00 0.26 H new ATOM 0 HA GLN A 71 -8.767 -0.886 -1.282 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -9.461 1.452 -2.006 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -8.781 1.102 -3.583 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -11.216 0.774 -3.550 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -10.370 -0.714 -3.926 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -10.413 -2.461 -2.480 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -11.516 -2.501 -1.101 1.00 2.48 H new ATOM 144 N GLN A 72 -6.668 -1.004 -3.781 1.00 0.25 N ATOM 145 CA GLN A 72 -6.090 -1.879 -4.767 1.00 0.27 C ATOM 146 C GLN A 72 -5.484 -3.109 -4.106 1.00 0.29 C ATOM 147 O GLN A 72 -5.514 -4.204 -4.659 1.00 0.42 O ATOM 148 CB GLN A 72 -5.034 -1.113 -5.537 1.00 0.33 C ATOM 149 CG GLN A 72 -5.588 0.061 -6.328 1.00 1.05 C ATOM 150 CD GLN A 72 -6.611 -0.358 -7.372 1.00 1.27 C ATOM 151 OE1 GLN A 72 -7.559 0.372 -7.659 1.00 2.02 O ATOM 152 NE2 GLN A 72 -6.415 -1.525 -7.969 1.00 1.32 N ATOM 0 H GLN A 72 -6.172 -0.120 -3.664 1.00 0.25 H new ATOM 0 HA GLN A 72 -6.867 -2.221 -5.451 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -4.281 -0.747 -4.839 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.529 -1.795 -6.221 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -6.048 0.771 -5.641 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -4.766 0.581 -6.820 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -5.618 -2.105 -7.706 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -7.061 -1.843 -8.691 1.00 1.32 H new ATOM 161 N LEU A 73 -4.947 -2.925 -2.911 1.00 0.23 N ATOM 162 CA LEU A 73 -4.377 -4.033 -2.162 1.00 0.28 C ATOM 163 C LEU A 73 -5.480 -4.779 -1.428 1.00 0.28 C ATOM 164 O LEU A 73 -5.426 -5.993 -1.268 1.00 0.31 O ATOM 165 CB LEU A 73 -3.313 -3.542 -1.181 1.00 0.38 C ATOM 166 CG LEU A 73 -2.184 -2.728 -1.815 1.00 0.44 C ATOM 167 CD1 LEU A 73 -1.015 -2.603 -0.857 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.745 -3.357 -3.126 1.00 0.55 C ATOM 0 H LEU A 73 -4.894 -2.022 -2.440 1.00 0.23 H new ATOM 0 HA LEU A 73 -3.893 -4.714 -2.862 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -3.796 -2.933 -0.417 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -2.880 -4.405 -0.674 1.00 0.38 H new ATOM 0 HG LEU A 73 -2.557 -1.726 -2.027 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -0.221 -2.021 -1.325 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -1.343 -2.102 0.054 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -0.639 -3.596 -0.610 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -0.941 -2.764 -3.563 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.390 -4.371 -2.942 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.589 -3.388 -3.815 1.00 0.55 H new ATOM 180 N ARG A 74 -6.494 -4.040 -1.005 1.00 0.29 N ATOM 181 CA ARG A 74 -7.680 -4.635 -0.408 1.00 0.36 C ATOM 182 C ARG A 74 -8.393 -5.499 -1.449 1.00 0.35 C ATOM 183 O ARG A 74 -9.093 -6.454 -1.120 1.00 0.43 O ATOM 184 CB ARG A 74 -8.596 -3.538 0.134 1.00 0.42 C ATOM 185 CG ARG A 74 -7.917 -2.702 1.206 1.00 0.48 C ATOM 186 CD ARG A 74 -8.589 -1.348 1.390 1.00 0.55 C ATOM 187 NE ARG A 74 -9.790 -1.434 2.215 1.00 0.95 N ATOM 188 CZ ARG A 74 -10.633 -0.418 2.418 1.00 1.09 C ATOM 189 NH1 ARG A 74 -10.422 0.756 1.828 1.00 1.36 N ATOM 190 NH2 ARG A 74 -11.692 -0.579 3.200 1.00 1.50 N ATOM 0 H ARG A 74 -6.519 -3.022 -1.065 1.00 0.29 H new ATOM 0 HA ARG A 74 -7.396 -5.273 0.429 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.909 -2.891 -0.685 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -9.498 -3.991 0.546 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -7.932 -3.245 2.151 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.870 -2.553 0.940 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.884 -0.654 1.849 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.850 -0.938 0.414 1.00 0.55 H new ATOM 0 HE ARG A 74 -9.999 -2.326 2.665 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -9.614 0.882 1.218 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -11.068 1.529 1.986 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -11.864 -1.480 3.647 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -12.335 0.198 3.354 1.00 1.50 H new ATOM 204 N ASP A 75 -8.178 -5.146 -2.714 1.00 0.32 N ATOM 205 CA ASP A 75 -8.641 -5.939 -3.848 1.00 0.38 C ATOM 206 C ASP A 75 -7.854 -7.241 -3.956 1.00 0.36 C ATOM 207 O ASP A 75 -8.410 -8.293 -4.272 1.00 0.41 O ATOM 208 CB ASP A 75 -8.487 -5.130 -5.142 1.00 0.45 C ATOM 209 CG ASP A 75 -8.722 -5.952 -6.395 1.00 0.66 C ATOM 210 OD1 ASP A 75 -9.893 -6.107 -6.801 1.00 0.83 O ATOM 211 OD2 ASP A 75 -7.737 -6.467 -6.966 1.00 0.75 O ATOM 0 H ASP A 75 -7.676 -4.299 -2.981 1.00 0.32 H new ATOM 0 HA ASP A 75 -9.692 -6.184 -3.693 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.188 -4.296 -5.126 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -7.485 -4.703 -5.178 1.00 0.45 H new ATOM 216 N MET A 76 -6.556 -7.165 -3.673 1.00 0.33 N ATOM 217 CA MET A 76 -5.681 -8.328 -3.756 1.00 0.38 C ATOM 218 C MET A 76 -5.861 -9.220 -2.534 1.00 0.46 C ATOM 219 O MET A 76 -5.406 -10.362 -2.508 1.00 0.65 O ATOM 220 CB MET A 76 -4.219 -7.884 -3.863 1.00 0.46 C ATOM 221 CG MET A 76 -3.932 -7.008 -5.070 1.00 0.97 C ATOM 222 SD MET A 76 -2.204 -6.501 -5.161 1.00 0.79 S ATOM 223 CE MET A 76 -2.239 -5.468 -6.624 1.00 1.44 C ATOM 0 H MET A 76 -6.087 -6.307 -3.383 1.00 0.33 H new ATOM 0 HA MET A 76 -5.948 -8.895 -4.648 1.00 0.38 H new ATOM 0 HB2 MET A 76 -3.947 -7.341 -2.958 1.00 0.46 H new ATOM 0 HB3 MET A 76 -3.583 -8.768 -3.908 1.00 0.46 H new ATOM 0 HG2 MET A 76 -4.197 -7.549 -5.979 1.00 0.97 H new ATOM 0 HG3 MET A 76 -4.566 -6.122 -5.031 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.240 -5.076 -6.816 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.567 -6.059 -7.479 1.00 1.44 H new ATOM 0 HE3 MET A 76 -2.930 -4.640 -6.468 1.00 1.44 H new ATOM 233 N GLY A 77 -6.537 -8.687 -1.527 1.00 0.40 N ATOM 234 CA GLY A 77 -6.748 -9.428 -0.303 1.00 0.49 C ATOM 235 C GLY A 77 -5.695 -9.116 0.737 1.00 0.43 C ATOM 236 O GLY A 77 -5.298 -9.987 1.514 1.00 0.55 O ATOM 0 H GLY A 77 -6.944 -7.752 -1.537 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -7.734 -9.193 0.098 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -6.738 -10.496 -0.520 1.00 0.49 H new ATOM 240 N ILE A 78 -5.235 -7.873 0.747 1.00 0.32 N ATOM 241 CA ILE A 78 -4.234 -7.433 1.705 1.00 0.29 C ATOM 242 C ILE A 78 -4.907 -6.700 2.862 1.00 0.30 C ATOM 243 O ILE A 78 -5.544 -5.665 2.664 1.00 0.43 O ATOM 244 CB ILE A 78 -3.186 -6.495 1.059 1.00 0.33 C ATOM 245 CG1 ILE A 78 -2.687 -7.068 -0.276 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.018 -6.264 2.009 1.00 0.47 C ATOM 247 CD1 ILE A 78 -2.153 -8.480 -0.185 1.00 0.50 C ATOM 0 H ILE A 78 -5.542 -7.149 0.098 1.00 0.32 H new ATOM 0 HA ILE A 78 -3.720 -8.324 2.067 1.00 0.29 H new ATOM 0 HB ILE A 78 -3.666 -5.537 0.860 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -3.505 -7.047 -0.996 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -1.903 -6.420 -0.666 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.291 -5.602 1.538 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -2.382 -5.807 2.929 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -1.544 -7.218 2.241 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -1.822 -8.808 -1.170 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -1.312 -8.507 0.508 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -2.940 -9.144 0.173 1.00 0.50 H new ATOM 259 N GLN A 79 -4.760 -7.245 4.062 1.00 0.31 N ATOM 260 CA GLN A 79 -5.364 -6.663 5.258 1.00 0.43 C ATOM 261 C GLN A 79 -4.530 -5.498 5.776 1.00 0.34 C ATOM 262 O GLN A 79 -5.055 -4.543 6.352 1.00 0.42 O ATOM 263 CB GLN A 79 -5.480 -7.724 6.360 1.00 0.64 C ATOM 264 CG GLN A 79 -5.888 -7.154 7.709 1.00 1.08 C ATOM 265 CD GLN A 79 -5.611 -8.096 8.864 1.00 1.99 C ATOM 266 OE1 GLN A 79 -5.299 -7.657 9.969 1.00 2.78 O ATOM 267 NE2 GLN A 79 -5.734 -9.391 8.628 1.00 2.43 N ATOM 0 H GLN A 79 -4.224 -8.095 4.236 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.356 -6.299 4.990 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -6.210 -8.474 6.056 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -4.523 -8.234 6.464 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -5.356 -6.218 7.877 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -6.952 -6.917 7.689 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -5.995 -9.717 7.697 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -5.568 -10.064 9.376 1.00 2.43 H new ATOM 276 N ASP A 80 -3.231 -5.587 5.558 1.00 0.34 N ATOM 277 CA ASP A 80 -2.285 -4.660 6.152 1.00 0.33 C ATOM 278 C ASP A 80 -2.248 -3.341 5.388 1.00 0.34 C ATOM 279 O ASP A 80 -1.298 -3.051 4.661 1.00 0.37 O ATOM 280 CB ASP A 80 -0.897 -5.299 6.196 1.00 0.45 C ATOM 281 CG ASP A 80 -0.922 -6.683 6.808 1.00 0.60 C ATOM 282 OD1 ASP A 80 -0.782 -6.792 8.042 1.00 0.77 O ATOM 283 OD2 ASP A 80 -1.095 -7.667 6.059 1.00 0.76 O ATOM 0 H ASP A 80 -2.803 -6.300 4.967 1.00 0.34 H new ATOM 0 HA ASP A 80 -2.609 -4.439 7.169 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.494 -5.358 5.185 1.00 0.45 H new ATOM 0 HB3 ASP A 80 -0.224 -4.662 6.770 1.00 0.45 H new ATOM 288 N ASP A 81 -3.293 -2.545 5.560 1.00 0.41 N ATOM 289 CA ASP A 81 -3.379 -1.230 4.933 1.00 0.52 C ATOM 290 C ASP A 81 -2.507 -0.234 5.685 1.00 0.48 C ATOM 291 O ASP A 81 -2.002 0.723 5.103 1.00 0.53 O ATOM 292 CB ASP A 81 -4.833 -0.739 4.884 1.00 0.72 C ATOM 293 CG ASP A 81 -5.425 -0.497 6.258 1.00 1.09 C ATOM 294 OD1 ASP A 81 -5.662 -1.481 6.990 1.00 1.38 O ATOM 295 OD2 ASP A 81 -5.660 0.677 6.613 1.00 1.68 O ATOM 0 H ASP A 81 -4.101 -2.788 6.133 1.00 0.41 H new ATOM 0 HA ASP A 81 -3.017 -1.314 3.908 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -4.879 0.185 4.307 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -5.441 -1.474 4.357 1.00 0.72 H new ATOM 300 N GLU A 82 -2.314 -0.479 6.976 1.00 0.44 N ATOM 301 CA GLU A 82 -1.409 0.328 7.784 1.00 0.52 C ATOM 302 C GLU A 82 0.012 0.166 7.252 1.00 0.40 C ATOM 303 O GLU A 82 0.736 1.142 7.036 1.00 0.52 O ATOM 304 CB GLU A 82 -1.486 -0.131 9.238 1.00 0.68 C ATOM 305 CG GLU A 82 -0.709 0.733 10.212 1.00 1.52 C ATOM 306 CD GLU A 82 -0.715 0.152 11.608 1.00 2.05 C ATOM 307 OE1 GLU A 82 -1.812 -0.145 12.123 1.00 2.65 O ATOM 308 OE2 GLU A 82 0.376 -0.044 12.183 1.00 2.55 O ATOM 0 H GLU A 82 -2.774 -1.233 7.486 1.00 0.44 H new ATOM 0 HA GLU A 82 -1.693 1.379 7.730 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -2.532 -0.151 9.544 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -1.115 -1.154 9.303 1.00 0.68 H new ATOM 0 HG2 GLU A 82 0.319 0.836 9.866 1.00 1.52 H new ATOM 0 HG3 GLU A 82 -1.140 1.734 10.233 1.00 1.52 H new ATOM 315 N LEU A 83 0.388 -1.090 7.054 1.00 0.29 N ATOM 316 CA LEU A 83 1.628 -1.455 6.382 1.00 0.27 C ATOM 317 C LEU A 83 1.692 -0.797 4.998 1.00 0.25 C ATOM 318 O LEU A 83 2.670 -0.127 4.658 1.00 0.32 O ATOM 319 CB LEU A 83 1.676 -2.998 6.293 1.00 0.27 C ATOM 320 CG LEU A 83 2.669 -3.651 5.318 1.00 0.38 C ATOM 321 CD1 LEU A 83 2.073 -3.689 3.920 1.00 0.41 C ATOM 322 CD2 LEU A 83 4.018 -2.941 5.324 1.00 0.48 C ATOM 0 H LEU A 83 -0.164 -1.892 7.358 1.00 0.29 H new ATOM 0 HA LEU A 83 2.496 -1.100 6.938 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.893 -3.380 7.291 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.677 -3.345 6.029 1.00 0.27 H new ATOM 0 HG LEU A 83 2.850 -4.673 5.650 1.00 0.38 H new ATOM 0 HD11 LEU A 83 2.782 -4.153 3.235 1.00 0.41 H new ATOM 0 HD12 LEU A 83 1.150 -4.268 3.934 1.00 0.41 H new ATOM 0 HD13 LEU A 83 1.859 -2.673 3.588 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.691 -3.433 4.622 1.00 0.48 H new ATOM 0 HD22 LEU A 83 3.883 -1.901 5.029 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.446 -2.981 6.326 1.00 0.48 H new ATOM 334 N SER A 84 0.635 -0.982 4.220 1.00 0.26 N ATOM 335 CA SER A 84 0.576 -0.476 2.859 1.00 0.36 C ATOM 336 C SER A 84 0.787 1.035 2.812 1.00 0.28 C ATOM 337 O SER A 84 1.577 1.523 2.012 1.00 0.24 O ATOM 338 CB SER A 84 -0.763 -0.857 2.231 1.00 0.55 C ATOM 339 OG SER A 84 -1.002 -0.142 1.031 1.00 0.84 O ATOM 0 H SER A 84 -0.202 -1.485 4.514 1.00 0.26 H new ATOM 0 HA SER A 84 1.384 -0.930 2.286 1.00 0.36 H new ATOM 0 HB2 SER A 84 -0.777 -1.927 2.026 1.00 0.55 H new ATOM 0 HB3 SER A 84 -1.567 -0.658 2.940 1.00 0.55 H new ATOM 0 HG SER A 84 -1.947 -0.224 0.784 1.00 0.84 H new ATOM 345 N LEU A 85 0.106 1.758 3.691 1.00 0.28 N ATOM 346 CA LEU A 85 0.205 3.214 3.760 1.00 0.27 C ATOM 347 C LEU A 85 1.675 3.650 3.867 1.00 0.23 C ATOM 348 O LEU A 85 2.074 4.679 3.322 1.00 0.24 O ATOM 349 CB LEU A 85 -0.593 3.707 4.974 1.00 0.31 C ATOM 350 CG LEU A 85 -1.306 5.058 4.822 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.312 6.189 4.644 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.283 5.018 3.658 1.00 0.33 C ATOM 0 H LEU A 85 -0.531 1.354 4.377 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.207 3.652 2.851 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.340 2.953 5.220 1.00 0.31 H new ATOM 0 HB3 LEU A 85 0.086 3.773 5.824 1.00 0.31 H new ATOM 0 HG LEU A 85 -1.864 5.246 5.739 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.849 7.132 4.539 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.342 6.239 5.514 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.286 6.011 3.750 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.779 5.984 3.566 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.743 4.798 2.737 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -3.029 4.243 3.835 1.00 0.33 H new ATOM 364 N ARG A 86 2.479 2.836 4.538 1.00 0.20 N ATOM 365 CA ARG A 86 3.899 3.133 4.726 1.00 0.19 C ATOM 366 C ARG A 86 4.671 2.880 3.439 1.00 0.16 C ATOM 367 O ARG A 86 5.498 3.693 3.026 1.00 0.20 O ATOM 368 CB ARG A 86 4.487 2.285 5.856 1.00 0.24 C ATOM 369 CG ARG A 86 3.849 2.557 7.201 1.00 0.41 C ATOM 370 CD ARG A 86 4.417 1.663 8.286 1.00 0.53 C ATOM 371 NE ARG A 86 3.767 1.918 9.566 1.00 1.09 N ATOM 372 CZ ARG A 86 3.219 0.979 10.329 1.00 1.46 C ATOM 373 NH1 ARG A 86 3.325 -0.308 10.003 1.00 1.35 N ATOM 374 NH2 ARG A 86 2.582 1.334 11.436 1.00 2.37 N ATOM 0 H ARG A 86 2.174 1.961 4.964 1.00 0.20 H new ATOM 0 HA ARG A 86 3.989 4.186 4.995 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.366 1.230 5.610 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.558 2.475 5.924 1.00 0.24 H new ATOM 0 HG2 ARG A 86 4.005 3.601 7.472 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.772 2.403 7.130 1.00 0.41 H new ATOM 0 HD2 ARG A 86 4.283 0.618 8.008 1.00 0.53 H new ATOM 0 HD3 ARG A 86 5.490 1.834 8.378 1.00 0.53 H new ATOM 0 HE ARG A 86 3.731 2.882 9.898 1.00 1.09 H new ATOM 0 HH11 ARG A 86 3.831 -0.581 9.160 1.00 1.35 H new ATOM 0 HH12 ARG A 86 2.900 -1.021 10.596 1.00 1.35 H new ATOM 0 HH21 ARG A 86 2.517 2.319 11.693 1.00 2.37 H new ATOM 0 HH22 ARG A 86 2.157 0.622 12.030 1.00 2.37 H new ATOM 388 N ALA A 87 4.386 1.751 2.804 1.00 0.16 N ATOM 389 CA ALA A 87 5.007 1.404 1.538 1.00 0.19 C ATOM 390 C ALA A 87 4.617 2.413 0.462 1.00 0.16 C ATOM 391 O ALA A 87 5.407 2.739 -0.420 1.00 0.19 O ATOM 392 CB ALA A 87 4.589 0.000 1.137 1.00 0.25 C ATOM 0 H ALA A 87 3.723 1.057 3.150 1.00 0.16 H new ATOM 0 HA ALA A 87 6.091 1.431 1.648 1.00 0.19 H new ATOM 0 HB1 ALA A 87 5.055 -0.261 0.187 1.00 0.25 H new ATOM 0 HB2 ALA A 87 4.907 -0.707 1.903 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.505 -0.041 1.033 1.00 0.25 H new ATOM 398 N LEU A 88 3.390 2.905 0.560 1.00 0.14 N ATOM 399 CA LEU A 88 2.870 3.912 -0.357 1.00 0.14 C ATOM 400 C LEU A 88 3.675 5.203 -0.265 1.00 0.15 C ATOM 401 O LEU A 88 4.174 5.706 -1.270 1.00 0.18 O ATOM 402 CB LEU A 88 1.396 4.184 -0.041 1.00 0.17 C ATOM 403 CG LEU A 88 0.382 3.353 -0.822 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.275 3.873 -2.240 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.757 1.883 -0.845 1.00 0.18 C ATOM 0 H LEU A 88 2.725 2.617 1.278 1.00 0.14 H new ATOM 0 HA LEU A 88 2.958 3.533 -1.375 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.235 4.012 1.023 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.193 5.239 -0.228 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.580 3.446 -0.319 1.00 0.19 H new ATOM 0 HD11 LEU A 88 -0.450 3.276 -2.793 1.00 0.25 H new ATOM 0 HD12 LEU A 88 -0.050 4.913 -2.222 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.248 3.805 -2.727 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.010 1.326 -1.411 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.733 1.764 -1.316 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.798 1.502 0.175 1.00 0.18 H new ATOM 417 N GLN A 89 3.804 5.727 0.943 1.00 0.17 N ATOM 418 CA GLN A 89 4.546 6.957 1.178 1.00 0.21 C ATOM 419 C GLN A 89 6.000 6.837 0.722 1.00 0.20 C ATOM 420 O GLN A 89 6.553 7.767 0.135 1.00 0.27 O ATOM 421 CB GLN A 89 4.498 7.317 2.658 1.00 0.28 C ATOM 422 CG GLN A 89 3.100 7.624 3.163 1.00 0.83 C ATOM 423 CD GLN A 89 3.055 7.789 4.667 1.00 1.19 C ATOM 424 OE1 GLN A 89 3.210 8.894 5.189 1.00 1.95 O ATOM 425 NE2 GLN A 89 2.844 6.690 5.370 1.00 1.51 N ATOM 0 H GLN A 89 3.400 5.315 1.784 1.00 0.17 H new ATOM 0 HA GLN A 89 4.075 7.746 0.591 1.00 0.21 H new ATOM 0 HB2 GLN A 89 4.912 6.492 3.238 1.00 0.28 H new ATOM 0 HB3 GLN A 89 5.137 8.182 2.834 1.00 0.28 H new ATOM 0 HG2 GLN A 89 2.737 8.536 2.689 1.00 0.83 H new ATOM 0 HG3 GLN A 89 2.425 6.821 2.868 1.00 0.83 H new ATOM 0 HE21 GLN A 89 2.721 5.796 4.894 1.00 1.51 H new ATOM 0 HE22 GLN A 89 2.804 6.736 6.388 1.00 1.51 H new ATOM 434 N ALA A 90 6.605 5.684 0.977 1.00 0.18 N ATOM 435 CA ALA A 90 8.010 5.463 0.647 1.00 0.22 C ATOM 436 C ALA A 90 8.227 5.322 -0.861 1.00 0.23 C ATOM 437 O ALA A 90 9.359 5.373 -1.339 1.00 0.36 O ATOM 438 CB ALA A 90 8.530 4.234 1.374 1.00 0.28 C ATOM 0 H ALA A 90 6.145 4.885 1.412 1.00 0.18 H new ATOM 0 HA ALA A 90 8.569 6.339 0.976 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.579 4.078 1.121 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.434 4.380 2.450 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.951 3.361 1.073 1.00 0.28 H new ATOM 444 N THR A 91 7.146 5.145 -1.605 1.00 0.20 N ATOM 445 CA THR A 91 7.239 4.991 -3.046 1.00 0.22 C ATOM 446 C THR A 91 6.599 6.172 -3.770 1.00 0.25 C ATOM 447 O THR A 91 6.517 6.189 -4.999 1.00 0.50 O ATOM 448 CB THR A 91 6.570 3.681 -3.501 1.00 0.27 C ATOM 449 OG1 THR A 91 5.242 3.602 -2.962 1.00 0.30 O ATOM 450 CG2 THR A 91 7.383 2.474 -3.051 1.00 0.32 C ATOM 0 H THR A 91 6.197 5.105 -1.234 1.00 0.20 H new ATOM 0 HA THR A 91 8.298 4.957 -3.302 1.00 0.22 H new ATOM 0 HB THR A 91 6.522 3.677 -4.590 1.00 0.27 H new ATOM 0 HG1 THR A 91 5.278 3.227 -2.057 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.891 1.560 -3.384 1.00 0.32 H new ATOM 0 HG22 THR A 91 8.382 2.527 -3.483 1.00 0.32 H new ATOM 0 HG23 THR A 91 7.458 2.471 -1.964 1.00 0.32 H new ATOM 458 N GLY A 92 6.143 7.155 -3.001 1.00 0.25 N ATOM 459 CA GLY A 92 5.514 8.325 -3.587 1.00 0.26 C ATOM 460 C GLY A 92 4.116 8.038 -4.102 1.00 0.29 C ATOM 461 O GLY A 92 3.624 8.718 -5.003 1.00 0.60 O ATOM 0 H GLY A 92 6.198 7.163 -1.982 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.467 9.119 -2.842 1.00 0.26 H new ATOM 0 HA3 GLY A 92 6.131 8.693 -4.407 1.00 0.26 H new ATOM 465 N GLY A 93 3.476 7.028 -3.533 1.00 0.19 N ATOM 466 CA GLY A 93 2.128 6.682 -3.937 1.00 0.20 C ATOM 467 C GLY A 93 2.106 5.753 -5.131 1.00 0.22 C ATOM 468 O GLY A 93 1.338 5.957 -6.072 1.00 0.37 O ATOM 0 H GLY A 93 3.867 6.440 -2.797 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.611 6.209 -3.102 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.578 7.592 -4.178 1.00 0.20 H new ATOM 472 N ASP A 94 2.948 4.728 -5.095 1.00 0.16 N ATOM 473 CA ASP A 94 3.015 3.756 -6.176 1.00 0.20 C ATOM 474 C ASP A 94 2.756 2.367 -5.622 1.00 0.19 C ATOM 475 O ASP A 94 3.582 1.802 -4.907 1.00 0.26 O ATOM 476 CB ASP A 94 4.379 3.796 -6.866 1.00 0.24 C ATOM 477 CG ASP A 94 4.368 3.070 -8.199 1.00 0.33 C ATOM 478 OD1 ASP A 94 4.451 1.824 -8.196 1.00 0.29 O ATOM 479 OD2 ASP A 94 4.286 3.733 -9.255 1.00 0.56 O ATOM 0 H ASP A 94 3.595 4.549 -4.327 1.00 0.16 H new ATOM 0 HA ASP A 94 2.254 4.005 -6.916 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.675 4.833 -7.021 1.00 0.24 H new ATOM 0 HB3 ASP A 94 5.127 3.345 -6.214 1.00 0.24 H new ATOM 484 N ILE A 95 1.592 1.836 -5.960 1.00 0.19 N ATOM 485 CA ILE A 95 1.139 0.547 -5.458 1.00 0.21 C ATOM 486 C ILE A 95 2.094 -0.577 -5.836 1.00 0.21 C ATOM 487 O ILE A 95 2.582 -1.296 -4.973 1.00 0.22 O ATOM 488 CB ILE A 95 -0.278 0.237 -5.983 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.291 1.073 -5.213 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.612 -1.247 -5.881 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.424 0.666 -3.763 1.00 0.29 C ATOM 0 H ILE A 95 0.932 2.288 -6.593 1.00 0.19 H new ATOM 0 HA ILE A 95 1.116 0.609 -4.370 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.318 0.496 -7.041 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.999 2.122 -5.263 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.264 0.989 -5.697 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.619 -1.420 -6.261 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.103 -1.822 -6.470 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.559 -1.561 -4.839 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.161 1.302 -3.273 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.745 -0.374 -3.705 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.461 0.776 -3.264 1.00 0.29 H new ATOM 503 N GLN A 96 2.368 -0.710 -7.122 1.00 0.21 N ATOM 504 CA GLN A 96 3.243 -1.774 -7.614 1.00 0.25 C ATOM 505 C GLN A 96 4.626 -1.722 -6.972 1.00 0.19 C ATOM 506 O GLN A 96 5.197 -2.761 -6.641 1.00 0.23 O ATOM 507 CB GLN A 96 3.359 -1.714 -9.133 1.00 0.36 C ATOM 508 CG GLN A 96 2.224 -2.434 -9.839 1.00 0.45 C ATOM 509 CD GLN A 96 2.203 -3.919 -9.525 1.00 1.22 C ATOM 510 OE1 GLN A 96 3.246 -4.539 -9.307 1.00 1.89 O ATOM 511 NE2 GLN A 96 1.015 -4.496 -9.481 1.00 2.05 N ATOM 0 H GLN A 96 2.000 -0.097 -7.849 1.00 0.21 H new ATOM 0 HA GLN A 96 2.788 -2.723 -7.331 1.00 0.25 H new ATOM 0 HB2 GLN A 96 3.375 -0.671 -9.451 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.308 -2.155 -9.438 1.00 0.36 H new ATOM 0 HG2 GLN A 96 1.274 -1.989 -9.544 1.00 0.45 H new ATOM 0 HG3 GLN A 96 2.321 -2.293 -10.916 1.00 0.45 H new ATOM 0 HE21 GLN A 96 0.175 -3.948 -9.668 1.00 2.05 H new ATOM 0 HE22 GLN A 96 0.938 -5.489 -9.260 1.00 2.05 H new ATOM 520 N ALA A 97 5.159 -0.523 -6.787 1.00 0.19 N ATOM 521 CA ALA A 97 6.446 -0.364 -6.121 1.00 0.16 C ATOM 522 C ALA A 97 6.321 -0.682 -4.633 1.00 0.14 C ATOM 523 O ALA A 97 7.256 -1.185 -4.008 1.00 0.15 O ATOM 524 CB ALA A 97 6.979 1.046 -6.322 1.00 0.19 C ATOM 0 H ALA A 97 4.724 0.350 -7.086 1.00 0.19 H new ATOM 0 HA ALA A 97 7.153 -1.066 -6.565 1.00 0.16 H new ATOM 0 HB1 ALA A 97 7.940 1.147 -5.818 1.00 0.19 H new ATOM 0 HB2 ALA A 97 7.106 1.239 -7.387 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.274 1.765 -5.905 1.00 0.19 H new ATOM 530 N ALA A 98 5.154 -0.393 -4.075 1.00 0.15 N ATOM 531 CA ALA A 98 4.887 -0.669 -2.673 1.00 0.16 C ATOM 532 C ALA A 98 4.871 -2.170 -2.404 1.00 0.18 C ATOM 533 O ALA A 98 5.367 -2.613 -1.378 1.00 0.24 O ATOM 534 CB ALA A 98 3.572 -0.038 -2.246 1.00 0.22 C ATOM 0 H ALA A 98 4.375 0.034 -4.575 1.00 0.15 H new ATOM 0 HA ALA A 98 5.691 -0.228 -2.084 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.389 -0.255 -1.194 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.623 1.041 -2.390 1.00 0.22 H new ATOM 0 HB3 ALA A 98 2.760 -0.447 -2.847 1.00 0.22 H new ATOM 540 N LEU A 99 4.308 -2.952 -3.329 1.00 0.22 N ATOM 541 CA LEU A 99 4.320 -4.415 -3.218 1.00 0.28 C ATOM 542 C LEU A 99 5.739 -4.959 -3.106 1.00 0.27 C ATOM 543 O LEU A 99 5.957 -6.052 -2.588 1.00 0.36 O ATOM 544 CB LEU A 99 3.632 -5.072 -4.416 1.00 0.35 C ATOM 545 CG LEU A 99 2.120 -5.256 -4.283 1.00 0.74 C ATOM 546 CD1 LEU A 99 1.386 -3.950 -4.499 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.624 -6.318 -5.250 1.00 1.21 C ATOM 0 H LEU A 99 3.838 -2.598 -4.162 1.00 0.22 H new ATOM 0 HA LEU A 99 3.772 -4.659 -2.308 1.00 0.28 H new ATOM 0 HB2 LEU A 99 3.831 -4.471 -5.303 1.00 0.35 H new ATOM 0 HB3 LEU A 99 4.087 -6.048 -4.584 1.00 0.35 H new ATOM 0 HG LEU A 99 1.912 -5.590 -3.266 1.00 0.74 H new ATOM 0 HD11 LEU A 99 0.313 -4.114 -4.398 1.00 1.61 H new ATOM 0 HD12 LEU A 99 1.713 -3.222 -3.757 1.00 1.61 H new ATOM 0 HD13 LEU A 99 1.602 -3.572 -5.498 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.546 -6.435 -5.141 1.00 1.21 H new ATOM 0 HD22 LEU A 99 1.854 -6.016 -6.272 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.116 -7.266 -5.032 1.00 1.21 H new ATOM 559 N GLU A 100 6.699 -4.182 -3.561 1.00 0.24 N ATOM 560 CA GLU A 100 8.087 -4.603 -3.570 1.00 0.28 C ATOM 561 C GLU A 100 8.713 -4.185 -2.257 1.00 0.32 C ATOM 562 O GLU A 100 9.565 -4.872 -1.705 1.00 0.40 O ATOM 563 CB GLU A 100 8.830 -3.972 -4.752 1.00 0.29 C ATOM 564 CG GLU A 100 8.241 -4.333 -6.109 1.00 0.35 C ATOM 565 CD GLU A 100 8.443 -5.790 -6.476 1.00 1.21 C ATOM 566 OE1 GLU A 100 7.870 -6.663 -5.792 1.00 2.20 O ATOM 567 OE2 GLU A 100 9.187 -6.077 -7.438 1.00 1.22 O ATOM 0 H GLU A 100 6.542 -3.245 -3.934 1.00 0.24 H new ATOM 0 HA GLU A 100 8.152 -5.685 -3.683 1.00 0.28 H new ATOM 0 HB2 GLU A 100 8.821 -2.888 -4.639 1.00 0.29 H new ATOM 0 HB3 GLU A 100 9.873 -4.286 -4.723 1.00 0.29 H new ATOM 0 HG2 GLU A 100 7.174 -4.110 -6.106 1.00 0.35 H new ATOM 0 HG3 GLU A 100 8.696 -3.705 -6.875 1.00 0.35 H new ATOM 574 N LEU A 101 8.248 -3.048 -1.763 1.00 0.31 N ATOM 575 CA LEU A 101 8.605 -2.563 -0.444 1.00 0.35 C ATOM 576 C LEU A 101 8.083 -3.535 0.606 1.00 0.39 C ATOM 577 O LEU A 101 8.805 -3.952 1.512 1.00 0.50 O ATOM 578 CB LEU A 101 7.981 -1.179 -0.234 1.00 0.37 C ATOM 579 CG LEU A 101 8.909 -0.115 0.348 1.00 0.74 C ATOM 580 CD1 LEU A 101 9.302 -0.463 1.774 1.00 1.41 C ATOM 581 CD2 LEU A 101 10.134 0.024 -0.535 1.00 1.16 C ATOM 0 H LEU A 101 7.610 -2.435 -2.270 1.00 0.31 H new ATOM 0 HA LEU A 101 9.689 -2.487 -0.353 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.605 -0.821 -1.192 1.00 0.37 H new ATOM 0 HB3 LEU A 101 7.121 -1.285 0.427 1.00 0.37 H new ATOM 0 HG LEU A 101 8.384 0.840 0.377 1.00 0.74 H new ATOM 0 HD11 LEU A 101 9.963 0.309 2.168 1.00 1.41 H new ATOM 0 HD12 LEU A 101 8.407 -0.525 2.393 1.00 1.41 H new ATOM 0 HD13 LEU A 101 9.818 -1.423 1.785 1.00 1.41 H new ATOM 0 HD21 LEU A 101 10.797 0.783 -0.120 1.00 1.16 H new ATOM 0 HD22 LEU A 101 10.659 -0.930 -0.582 1.00 1.16 H new ATOM 0 HD23 LEU A 101 9.828 0.319 -1.539 1.00 1.16 H new ATOM 593 N ILE A 102 6.822 -3.912 0.443 1.00 0.35 N ATOM 594 CA ILE A 102 6.144 -4.774 1.389 1.00 0.41 C ATOM 595 C ILE A 102 6.779 -6.155 1.438 1.00 0.49 C ATOM 596 O ILE A 102 7.240 -6.604 2.489 1.00 0.54 O ATOM 597 CB ILE A 102 4.649 -4.922 1.044 1.00 0.40 C ATOM 598 CG1 ILE A 102 3.960 -3.559 1.076 1.00 0.34 C ATOM 599 CG2 ILE A 102 3.970 -5.883 2.014 1.00 0.49 C ATOM 600 CD1 ILE A 102 2.625 -3.542 0.365 1.00 0.36 C ATOM 0 H ILE A 102 6.245 -3.627 -0.349 1.00 0.35 H new ATOM 0 HA ILE A 102 6.241 -4.301 2.366 1.00 0.41 H new ATOM 0 HB ILE A 102 4.565 -5.331 0.037 1.00 0.40 H new ATOM 0 HG12 ILE A 102 3.814 -3.259 2.114 1.00 0.34 H new ATOM 0 HG13 ILE A 102 4.616 -2.818 0.619 1.00 0.34 H new ATOM 0 HG21 ILE A 102 2.915 -5.976 1.756 1.00 0.49 H new ATOM 0 HG22 ILE A 102 4.446 -6.861 1.950 1.00 0.49 H new ATOM 0 HG23 ILE A 102 4.062 -5.500 3.030 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.192 -2.543 0.427 1.00 0.36 H new ATOM 0 HD12 ILE A 102 2.767 -3.812 -0.682 1.00 0.36 H new ATOM 0 HD13 ILE A 102 1.953 -4.259 0.836 1.00 0.36 H new