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 X(o=0,f=-0.43) USER MOD Single : A 69 GLN : amide:sc= -1.18 K(o=-1.2,f=-2.7!) USER MOD Single : A 71 GLN : amide:sc= -1.58! K(o=-1.6!,f=-0.11) USER MOD Single : A 72 GLN : amide:sc= -0.872 K(o=-0.87,f=-0.0025) USER MOD Single : A 76 MET CE :methyl 150:sc= -0.173 (180deg=-1.69) USER MOD Single : A 79 GLN : amide:sc= -0.136 K(o=-0.14,f=-1.1) USER MOD Single : A 84 SER OG : rot 180:sc= -0.336 USER MOD Single : A 89 GLN : amide:sc= -0.88 K(o=-0.88,f=0.031) USER MOD Single : A 91 THR OG1 : rot 169:sc= 0.852 USER MOD Single : A 96 GLN : amide:sc= -0.226 K(o=-0.23,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 36 N TRP A 66 -3.615 7.736 -0.692 1.00 0.32 N ATOM 37 CA TRP A 66 -3.245 6.344 -0.831 1.00 0.17 C ATOM 38 C TRP A 66 -4.388 5.427 -0.479 1.00 0.15 C ATOM 39 O TRP A 66 -4.246 4.217 -0.540 1.00 0.16 O ATOM 40 CB TRP A 66 -2.060 6.045 0.072 1.00 0.37 C ATOM 41 CG TRP A 66 -1.014 7.104 -0.010 1.00 0.29 C ATOM 42 CD1 TRP A 66 -0.202 7.337 -1.066 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.685 8.084 0.980 1.00 0.73 C ATOM 44 NE1 TRP A 66 0.629 8.398 -0.802 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.352 8.874 0.452 1.00 0.47 C ATOM 46 CE3 TRP A 66 -1.162 8.367 2.263 1.00 1.45 C ATOM 47 CZ2 TRP A 66 0.921 9.928 1.160 1.00 0.75 C ATOM 48 CZ3 TRP A 66 -0.599 9.415 2.964 1.00 1.79 C ATOM 49 CH2 TRP A 66 0.432 10.184 2.410 1.00 1.41 C ATOM 0 HA TRP A 66 -2.981 6.167 -1.874 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -2.403 5.954 1.102 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.626 5.084 -0.206 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.206 6.770 -1.985 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.336 8.770 -1.436 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -1.956 7.777 2.698 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 1.719 10.521 0.738 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 -0.960 9.645 3.956 1.00 1.79 H new ATOM 0 HH2 TRP A 66 0.850 10.998 2.984 1.00 1.41 H new ATOM 60 N GLN A 67 -5.515 5.997 -0.114 1.00 0.25 N ATOM 61 CA GLN A 67 -6.663 5.193 0.270 1.00 0.32 C ATOM 62 C GLN A 67 -7.223 4.406 -0.926 1.00 0.31 C ATOM 63 O GLN A 67 -7.569 3.232 -0.780 1.00 0.34 O ATOM 64 CB GLN A 67 -7.736 6.061 0.910 1.00 0.42 C ATOM 65 CG GLN A 67 -8.567 5.316 1.936 1.00 0.77 C ATOM 66 CD GLN A 67 -9.471 6.249 2.715 1.00 1.15 C ATOM 67 OE1 GLN A 67 -9.909 7.276 2.196 1.00 1.69 O ATOM 68 NE2 GLN A 67 -9.737 5.921 3.969 1.00 1.75 N ATOM 0 H GLN A 67 -5.665 7.005 -0.074 1.00 0.25 H new ATOM 0 HA GLN A 67 -6.330 4.465 1.010 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -7.264 6.920 1.387 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.393 6.450 0.132 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -9.171 4.560 1.434 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -7.907 4.790 2.626 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -9.355 5.061 4.363 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -10.324 6.528 4.541 1.00 1.75 H new ATOM 77 N PRO A 68 -7.333 5.023 -2.127 1.00 0.33 N ATOM 78 CA PRO A 68 -7.644 4.285 -3.358 1.00 0.38 C ATOM 79 C PRO A 68 -6.576 3.235 -3.660 1.00 0.31 C ATOM 80 O PRO A 68 -6.862 2.198 -4.259 1.00 0.34 O ATOM 81 CB PRO A 68 -7.669 5.369 -4.444 1.00 0.48 C ATOM 82 CG PRO A 68 -7.922 6.632 -3.700 1.00 0.49 C ATOM 83 CD PRO A 68 -7.219 6.469 -2.388 1.00 0.37 C ATOM 0 HA PRO A 68 -8.584 3.737 -3.288 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -6.725 5.410 -4.987 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -8.451 5.177 -5.179 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -7.538 7.493 -4.247 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -8.990 6.796 -3.556 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -6.178 6.788 -2.446 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.690 7.059 -1.602 1.00 0.37 H new ATOM 91 N GLN A 69 -5.348 3.505 -3.223 1.00 0.26 N ATOM 92 CA GLN A 69 -4.259 2.544 -3.354 1.00 0.24 C ATOM 93 C GLN A 69 -4.450 1.391 -2.371 1.00 0.23 C ATOM 94 O GLN A 69 -4.297 0.227 -2.737 1.00 0.32 O ATOM 95 CB GLN A 69 -2.894 3.200 -3.122 1.00 0.22 C ATOM 96 CG GLN A 69 -2.356 3.997 -4.305 1.00 0.30 C ATOM 97 CD GLN A 69 -3.178 5.219 -4.650 1.00 0.69 C ATOM 98 OE1 GLN A 69 -2.945 6.294 -4.113 1.00 1.47 O ATOM 99 NE2 GLN A 69 -4.120 5.070 -5.569 1.00 1.45 N ATOM 0 H GLN A 69 -5.084 4.382 -2.775 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.281 2.161 -4.374 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -2.967 3.862 -2.259 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -2.173 2.424 -2.867 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.335 4.309 -4.085 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -2.309 3.345 -5.177 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -4.281 4.155 -5.991 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -4.685 5.870 -5.855 1.00 1.45 H new ATOM 108 N LEU A 70 -4.765 1.728 -1.119 1.00 0.20 N ATOM 109 CA LEU A 70 -5.150 0.719 -0.122 1.00 0.25 C ATOM 110 C LEU A 70 -6.192 -0.204 -0.726 1.00 0.25 C ATOM 111 O LEU A 70 -6.071 -1.426 -0.675 1.00 0.28 O ATOM 112 CB LEU A 70 -5.764 1.360 1.137 1.00 0.29 C ATOM 113 CG LEU A 70 -4.997 2.513 1.763 1.00 0.30 C ATOM 114 CD1 LEU A 70 -5.604 2.892 3.104 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.520 2.189 1.912 1.00 0.35 C ATOM 0 H LEU A 70 -4.762 2.686 -0.769 1.00 0.20 H new ATOM 0 HA LEU A 70 -4.248 0.177 0.162 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.763 1.714 0.885 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.882 0.582 1.891 1.00 0.29 H new ATOM 0 HG LEU A 70 -5.077 3.367 1.091 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -5.042 3.719 3.537 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -6.642 3.194 2.961 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -5.565 2.035 3.776 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -3.005 3.037 2.363 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -3.402 1.312 2.549 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -3.092 1.984 0.931 1.00 0.35 H new ATOM 127 N GLN A 71 -7.206 0.418 -1.316 1.00 0.26 N ATOM 128 CA GLN A 71 -8.323 -0.281 -1.935 1.00 0.28 C ATOM 129 C GLN A 71 -7.857 -1.328 -2.950 1.00 0.23 C ATOM 130 O GLN A 71 -8.531 -2.331 -3.170 1.00 0.23 O ATOM 131 CB GLN A 71 -9.227 0.740 -2.623 1.00 0.35 C ATOM 132 CG GLN A 71 -10.431 0.144 -3.322 1.00 1.25 C ATOM 133 CD GLN A 71 -11.120 1.144 -4.228 1.00 1.82 C ATOM 134 OE1 GLN A 71 -12.335 1.092 -4.414 1.00 2.46 O ATOM 135 NE2 GLN A 71 -10.348 2.046 -4.819 1.00 2.48 N ATOM 0 H GLN A 71 -7.275 1.434 -1.378 1.00 0.26 H new ATOM 0 HA GLN A 71 -8.868 -0.809 -1.153 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -9.573 1.459 -1.880 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -8.637 1.295 -3.353 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -10.118 -0.720 -3.909 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -11.140 -0.217 -2.577 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -9.344 2.055 -4.638 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -10.758 2.730 -5.455 1.00 2.48 H new ATOM 144 N GLN A 72 -6.701 -1.094 -3.550 1.00 0.25 N ATOM 145 CA GLN A 72 -6.153 -1.981 -4.542 1.00 0.27 C ATOM 146 C GLN A 72 -5.633 -3.247 -3.874 1.00 0.29 C ATOM 147 O GLN A 72 -5.904 -4.362 -4.317 1.00 0.42 O ATOM 148 CB GLN A 72 -5.036 -1.249 -5.269 1.00 0.33 C ATOM 149 CG GLN A 72 -4.133 -2.144 -6.071 1.00 1.05 C ATOM 150 CD GLN A 72 -4.851 -2.906 -7.169 1.00 1.27 C ATOM 151 OE1 GLN A 72 -4.440 -4.005 -7.542 1.00 2.02 O ATOM 152 NE2 GLN A 72 -5.923 -2.335 -7.701 1.00 1.32 N ATOM 0 H GLN A 72 -6.120 -0.278 -3.356 1.00 0.25 H new ATOM 0 HA GLN A 72 -6.920 -2.275 -5.259 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -5.476 -0.506 -5.934 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.436 -0.707 -4.538 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -3.341 -1.542 -6.516 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -3.653 -2.856 -5.400 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -6.234 -1.423 -7.366 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -6.436 -2.808 -8.445 1.00 1.32 H new ATOM 161 N LEU A 73 -4.905 -3.067 -2.786 1.00 0.23 N ATOM 162 CA LEU A 73 -4.340 -4.192 -2.065 1.00 0.28 C ATOM 163 C LEU A 73 -5.431 -4.902 -1.287 1.00 0.28 C ATOM 164 O LEU A 73 -5.481 -6.126 -1.258 1.00 0.31 O ATOM 165 CB LEU A 73 -3.232 -3.735 -1.116 1.00 0.38 C ATOM 166 CG LEU A 73 -2.137 -2.872 -1.747 1.00 0.44 C ATOM 167 CD1 LEU A 73 -0.967 -2.714 -0.792 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.678 -3.466 -3.063 1.00 0.55 C ATOM 0 H LEU A 73 -4.692 -2.154 -2.384 1.00 0.23 H new ATOM 0 HA LEU A 73 -3.904 -4.881 -2.788 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -3.686 -3.174 -0.299 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -2.767 -4.618 -0.677 1.00 0.38 H new ATOM 0 HG LEU A 73 -2.552 -1.884 -1.947 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -0.198 -2.097 -1.258 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -1.309 -2.236 0.126 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -0.553 -3.695 -0.558 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -0.900 -2.837 -3.494 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.282 -4.467 -2.892 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.522 -3.522 -3.751 1.00 0.55 H new ATOM 180 N ARG A 74 -6.311 -4.123 -0.671 1.00 0.29 N ATOM 181 CA ARG A 74 -7.455 -4.667 0.047 1.00 0.36 C ATOM 182 C ARG A 74 -8.291 -5.533 -0.888 1.00 0.35 C ATOM 183 O ARG A 74 -8.818 -6.572 -0.493 1.00 0.43 O ATOM 184 CB ARG A 74 -8.298 -3.528 0.622 1.00 0.42 C ATOM 185 CG ARG A 74 -7.556 -2.699 1.657 1.00 0.48 C ATOM 186 CD ARG A 74 -8.132 -1.296 1.761 1.00 0.55 C ATOM 187 NE ARG A 74 -9.503 -1.295 2.268 1.00 0.95 N ATOM 188 CZ ARG A 74 -9.968 -0.430 3.160 1.00 1.09 C ATOM 189 NH1 ARG A 74 -9.141 0.406 3.776 1.00 1.36 N ATOM 190 NH2 ARG A 74 -11.255 -0.442 3.487 1.00 1.50 N ATOM 0 H ARG A 74 -6.253 -3.105 -0.655 1.00 0.29 H new ATOM 0 HA ARG A 74 -7.101 -5.287 0.870 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.622 -2.878 -0.191 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -9.198 -3.944 1.076 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -7.614 -3.190 2.628 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.501 -2.642 1.391 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.503 -0.696 2.419 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.110 -0.823 0.779 1.00 0.55 H new ATOM 0 HE ARG A 74 -10.143 -2.005 1.913 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -8.143 0.385 3.564 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -9.503 1.069 4.461 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -11.885 -1.116 3.052 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -11.613 0.223 4.173 1.00 1.50 H new ATOM 204 N ASP A 75 -8.372 -5.104 -2.144 1.00 0.32 N ATOM 205 CA ASP A 75 -9.069 -5.855 -3.181 1.00 0.38 C ATOM 206 C ASP A 75 -8.335 -7.156 -3.495 1.00 0.36 C ATOM 207 O ASP A 75 -8.964 -8.176 -3.784 1.00 0.41 O ATOM 208 CB ASP A 75 -9.196 -5.010 -4.456 1.00 0.45 C ATOM 209 CG ASP A 75 -9.932 -5.728 -5.571 1.00 0.66 C ATOM 210 OD1 ASP A 75 -9.280 -6.421 -6.375 1.00 0.75 O ATOM 211 OD2 ASP A 75 -11.171 -5.582 -5.661 1.00 0.83 O ATOM 0 H ASP A 75 -7.958 -4.230 -2.470 1.00 0.32 H new ATOM 0 HA ASP A 75 -10.065 -6.098 -2.811 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.719 -4.083 -4.221 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -8.200 -4.735 -4.804 1.00 0.45 H new ATOM 216 N MET A 76 -7.006 -7.136 -3.411 1.00 0.33 N ATOM 217 CA MET A 76 -6.221 -8.307 -3.761 1.00 0.38 C ATOM 218 C MET A 76 -6.007 -9.195 -2.537 1.00 0.46 C ATOM 219 O MET A 76 -5.288 -10.192 -2.591 1.00 0.65 O ATOM 220 CB MET A 76 -4.888 -7.899 -4.387 1.00 0.46 C ATOM 221 CG MET A 76 -3.795 -7.641 -3.387 1.00 0.97 C ATOM 222 SD MET A 76 -2.179 -7.421 -4.163 1.00 0.79 S ATOM 223 CE MET A 76 -2.534 -6.092 -5.312 1.00 1.44 C ATOM 0 H MET A 76 -6.460 -6.330 -3.107 1.00 0.33 H new ATOM 0 HA MET A 76 -6.774 -8.883 -4.503 1.00 0.38 H new ATOM 0 HB2 MET A 76 -4.564 -8.684 -5.070 1.00 0.46 H new ATOM 0 HB3 MET A 76 -5.039 -7.000 -4.984 1.00 0.46 H new ATOM 0 HG2 MET A 76 -4.040 -6.750 -2.809 1.00 0.97 H new ATOM 0 HG3 MET A 76 -3.746 -8.473 -2.685 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.636 -5.494 -5.465 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.858 -6.511 -6.265 1.00 1.44 H new ATOM 0 HE3 MET A 76 -3.325 -5.461 -4.906 1.00 1.44 H new ATOM 233 N GLY A 77 -6.643 -8.826 -1.433 1.00 0.40 N ATOM 234 CA GLY A 77 -6.622 -9.666 -0.255 1.00 0.49 C ATOM 235 C GLY A 77 -5.732 -9.130 0.846 1.00 0.43 C ATOM 236 O GLY A 77 -5.598 -9.757 1.898 1.00 0.55 O ATOM 0 H GLY A 77 -7.173 -7.960 -1.334 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -7.638 -9.770 0.127 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -6.282 -10.663 -0.534 1.00 0.49 H new ATOM 240 N ILE A 78 -5.130 -7.973 0.614 1.00 0.32 N ATOM 241 CA ILE A 78 -4.184 -7.398 1.564 1.00 0.29 C ATOM 242 C ILE A 78 -4.878 -6.375 2.442 1.00 0.30 C ATOM 243 O ILE A 78 -5.117 -5.245 2.023 1.00 0.43 O ATOM 244 CB ILE A 78 -2.981 -6.711 0.867 1.00 0.33 C ATOM 245 CG1 ILE A 78 -2.486 -7.530 -0.329 1.00 0.52 C ATOM 246 CG2 ILE A 78 -1.846 -6.491 1.858 1.00 0.47 C ATOM 247 CD1 ILE A 78 -2.389 -9.015 -0.065 1.00 0.50 C ATOM 0 H ILE A 78 -5.279 -7.412 -0.225 1.00 0.32 H new ATOM 0 HA ILE A 78 -3.805 -8.227 2.162 1.00 0.29 H new ATOM 0 HB ILE A 78 -3.321 -5.744 0.496 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -3.158 -7.365 -1.171 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -1.505 -7.160 -0.627 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.010 -6.008 1.352 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -2.193 -5.856 2.673 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -1.522 -7.451 2.259 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -2.031 -9.521 -0.962 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -1.693 -9.194 0.755 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -3.372 -9.402 0.202 1.00 0.50 H new ATOM 259 N GLN A 79 -5.191 -6.765 3.662 1.00 0.31 N ATOM 260 CA GLN A 79 -5.885 -5.874 4.582 1.00 0.43 C ATOM 261 C GLN A 79 -4.887 -5.159 5.486 1.00 0.34 C ATOM 262 O GLN A 79 -5.243 -4.613 6.529 1.00 0.42 O ATOM 263 CB GLN A 79 -6.894 -6.636 5.433 1.00 0.64 C ATOM 264 CG GLN A 79 -7.932 -5.723 6.062 1.00 1.08 C ATOM 265 CD GLN A 79 -8.928 -5.198 5.044 1.00 1.99 C ATOM 266 OE1 GLN A 79 -9.239 -5.868 4.057 1.00 2.78 O ATOM 267 NE2 GLN A 79 -9.441 -4.002 5.274 1.00 2.43 N ATOM 0 H GLN A 79 -4.979 -7.688 4.042 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.423 -5.137 3.986 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -7.396 -7.381 4.815 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -6.367 -7.177 6.219 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -8.465 -6.266 6.843 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -7.431 -4.883 6.543 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -9.159 -3.477 6.102 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -10.119 -3.604 4.624 1.00 2.43 H new ATOM 276 N ASP A 80 -3.627 -5.169 5.090 1.00 0.34 N ATOM 277 CA ASP A 80 -2.597 -4.506 5.865 1.00 0.33 C ATOM 278 C ASP A 80 -2.490 -3.048 5.436 1.00 0.34 C ATOM 279 O ASP A 80 -1.491 -2.630 4.853 1.00 0.37 O ATOM 280 CB ASP A 80 -1.252 -5.223 5.700 1.00 0.45 C ATOM 281 CG ASP A 80 -1.335 -6.701 6.019 1.00 0.60 C ATOM 282 OD1 ASP A 80 -1.486 -7.051 7.209 1.00 0.77 O ATOM 283 OD2 ASP A 80 -1.269 -7.523 5.080 1.00 0.76 O ATOM 0 H ASP A 80 -3.295 -5.626 4.241 1.00 0.34 H new ATOM 0 HA ASP A 80 -2.868 -4.542 6.920 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.900 -5.096 4.676 1.00 0.45 H new ATOM 0 HB3 ASP A 80 -0.513 -4.756 6.351 1.00 0.45 H new ATOM 288 N ASP A 81 -3.549 -2.291 5.717 1.00 0.41 N ATOM 289 CA ASP A 81 -3.616 -0.868 5.371 1.00 0.52 C ATOM 290 C ASP A 81 -2.443 -0.112 5.968 1.00 0.48 C ATOM 291 O ASP A 81 -1.849 0.741 5.312 1.00 0.53 O ATOM 292 CB ASP A 81 -4.914 -0.227 5.878 1.00 0.72 C ATOM 293 CG ASP A 81 -6.160 -0.728 5.177 1.00 1.09 C ATOM 294 OD1 ASP A 81 -6.512 -0.165 4.117 1.00 1.68 O ATOM 295 OD2 ASP A 81 -6.769 -1.707 5.658 1.00 1.38 O ATOM 0 H ASP A 81 -4.382 -2.642 6.189 1.00 0.41 H new ATOM 0 HA ASP A 81 -3.585 -0.806 4.283 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -5.009 -0.418 6.947 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -4.848 0.854 5.752 1.00 0.72 H new ATOM 300 N GLU A 82 -2.115 -0.433 7.216 1.00 0.44 N ATOM 301 CA GLU A 82 -0.981 0.197 7.896 1.00 0.52 C ATOM 302 C GLU A 82 0.287 -0.035 7.091 1.00 0.40 C ATOM 303 O GLU A 82 0.967 0.902 6.678 1.00 0.52 O ATOM 304 CB GLU A 82 -0.816 -0.380 9.304 1.00 0.68 C ATOM 305 CG GLU A 82 -1.231 0.571 10.414 1.00 1.52 C ATOM 306 CD GLU A 82 -0.251 1.709 10.612 1.00 2.05 C ATOM 307 OE1 GLU A 82 -0.353 2.724 9.895 1.00 2.65 O ATOM 308 OE2 GLU A 82 0.631 1.592 11.494 1.00 2.55 O ATOM 0 H GLU A 82 -2.614 -1.123 7.778 1.00 0.44 H new ATOM 0 HA GLU A 82 -1.168 1.268 7.979 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -1.406 -1.293 9.383 1.00 0.68 H new ATOM 0 HB3 GLU A 82 0.227 -0.660 9.451 1.00 0.68 H new ATOM 0 HG2 GLU A 82 -2.215 0.981 10.185 1.00 1.52 H new ATOM 0 HG3 GLU A 82 -1.326 0.014 11.346 1.00 1.52 H new ATOM 315 N LEU A 83 0.563 -1.307 6.864 1.00 0.29 N ATOM 316 CA LEU A 83 1.677 -1.756 6.044 1.00 0.27 C ATOM 317 C LEU A 83 1.697 -1.027 4.696 1.00 0.25 C ATOM 318 O LEU A 83 2.719 -0.463 4.296 1.00 0.32 O ATOM 319 CB LEU A 83 1.519 -3.278 5.879 1.00 0.27 C ATOM 320 CG LEU A 83 2.327 -3.996 4.789 1.00 0.38 C ATOM 321 CD1 LEU A 83 1.598 -3.910 3.455 1.00 0.41 C ATOM 322 CD2 LEU A 83 3.747 -3.445 4.688 1.00 0.48 C ATOM 0 H LEU A 83 0.010 -2.072 7.251 1.00 0.29 H new ATOM 0 HA LEU A 83 2.632 -1.528 6.516 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.771 -3.740 6.833 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.464 -3.481 5.694 1.00 0.27 H new ATOM 0 HG LEU A 83 2.416 -5.047 5.065 1.00 0.38 H new ATOM 0 HD11 LEU A 83 2.180 -4.422 2.689 1.00 0.41 H new ATOM 0 HD12 LEU A 83 0.620 -4.382 3.544 1.00 0.41 H new ATOM 0 HD13 LEU A 83 1.472 -2.864 3.176 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.289 -3.977 3.906 1.00 0.48 H new ATOM 0 HD22 LEU A 83 3.709 -2.383 4.445 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.259 -3.581 5.641 1.00 0.48 H new ATOM 334 N SER A 84 0.561 -1.035 4.014 1.00 0.26 N ATOM 335 CA SER A 84 0.453 -0.453 2.688 1.00 0.36 C ATOM 336 C SER A 84 0.727 1.044 2.716 1.00 0.28 C ATOM 337 O SER A 84 1.528 1.537 1.932 1.00 0.24 O ATOM 338 CB SER A 84 -0.933 -0.739 2.107 1.00 0.55 C ATOM 339 OG SER A 84 -1.150 -0.029 0.899 1.00 0.84 O ATOM 0 H SER A 84 -0.306 -1.443 4.363 1.00 0.26 H new ATOM 0 HA SER A 84 1.208 -0.911 2.049 1.00 0.36 H new ATOM 0 HB2 SER A 84 -1.038 -1.809 1.925 1.00 0.55 H new ATOM 0 HB3 SER A 84 -1.697 -0.463 2.834 1.00 0.55 H new ATOM 0 HG SER A 84 -2.044 -0.236 0.554 1.00 0.84 H new ATOM 345 N LEU A 85 0.082 1.750 3.634 1.00 0.28 N ATOM 346 CA LEU A 85 0.223 3.199 3.744 1.00 0.27 C ATOM 347 C LEU A 85 1.700 3.576 3.903 1.00 0.23 C ATOM 348 O LEU A 85 2.168 4.570 3.345 1.00 0.24 O ATOM 349 CB LEU A 85 -0.592 3.693 4.947 1.00 0.31 C ATOM 350 CG LEU A 85 -1.197 5.101 4.837 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.110 6.157 4.749 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.129 5.188 3.638 1.00 0.33 C ATOM 0 H LEU A 85 -0.551 1.340 4.321 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.152 3.673 2.837 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.403 2.986 5.122 1.00 0.31 H new ATOM 0 HB3 LEU A 85 0.050 3.666 5.828 1.00 0.31 H new ATOM 0 HG LEU A 85 -1.777 5.292 5.740 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.567 7.144 4.672 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.512 6.114 5.643 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.506 5.973 3.869 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.549 6.192 3.575 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.571 4.970 2.727 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -2.936 4.464 3.751 1.00 0.33 H new ATOM 364 N ARG A 86 2.435 2.747 4.633 1.00 0.20 N ATOM 365 CA ARG A 86 3.854 2.986 4.875 1.00 0.19 C ATOM 366 C ARG A 86 4.635 2.818 3.579 1.00 0.16 C ATOM 367 O ARG A 86 5.436 3.677 3.199 1.00 0.20 O ATOM 368 CB ARG A 86 4.394 2.012 5.923 1.00 0.24 C ATOM 369 CG ARG A 86 3.657 2.061 7.250 1.00 0.41 C ATOM 370 CD ARG A 86 4.136 0.963 8.184 1.00 0.53 C ATOM 371 NE ARG A 86 3.273 0.819 9.353 1.00 1.09 N ATOM 372 CZ ARG A 86 3.337 -0.206 10.200 1.00 1.46 C ATOM 373 NH1 ARG A 86 4.228 -1.170 10.020 1.00 1.35 N ATOM 374 NH2 ARG A 86 2.495 -0.271 11.222 1.00 2.37 N ATOM 0 H ARG A 86 2.071 1.900 5.070 1.00 0.20 H new ATOM 0 HA ARG A 86 3.973 4.004 5.246 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.338 0.999 5.525 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.448 2.229 6.096 1.00 0.24 H new ATOM 0 HG2 ARG A 86 3.810 3.033 7.718 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.586 1.955 7.078 1.00 0.41 H new ATOM 0 HD2 ARG A 86 4.172 0.018 7.642 1.00 0.53 H new ATOM 0 HD3 ARG A 86 5.153 1.183 8.510 1.00 0.53 H new ATOM 0 HE ARG A 86 2.581 1.546 9.531 1.00 1.09 H new ATOM 0 HH11 ARG A 86 4.870 -1.130 9.229 1.00 1.35 H new ATOM 0 HH12 ARG A 86 4.272 -1.953 10.673 1.00 1.35 H new ATOM 0 HH21 ARG A 86 1.800 0.463 11.358 1.00 2.37 H new ATOM 0 HH22 ARG A 86 2.542 -1.055 11.872 1.00 2.37 H new ATOM 388 N ALA A 87 4.377 1.703 2.905 1.00 0.16 N ATOM 389 CA ALA A 87 4.994 1.402 1.623 1.00 0.19 C ATOM 390 C ALA A 87 4.659 2.482 0.599 1.00 0.16 C ATOM 391 O ALA A 87 5.502 2.893 -0.195 1.00 0.19 O ATOM 392 CB ALA A 87 4.510 0.044 1.144 1.00 0.25 C ATOM 0 H ALA A 87 3.734 0.983 3.234 1.00 0.16 H new ATOM 0 HA ALA A 87 6.077 1.378 1.741 1.00 0.19 H new ATOM 0 HB1 ALA A 87 4.969 -0.188 0.183 1.00 0.25 H new ATOM 0 HB2 ALA A 87 4.787 -0.719 1.872 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.426 0.062 1.033 1.00 0.25 H new ATOM 398 N LEU A 88 3.418 2.941 0.651 1.00 0.14 N ATOM 399 CA LEU A 88 2.917 3.965 -0.255 1.00 0.14 C ATOM 400 C LEU A 88 3.675 5.278 -0.095 1.00 0.15 C ATOM 401 O LEU A 88 4.160 5.839 -1.076 1.00 0.18 O ATOM 402 CB LEU A 88 1.425 4.180 0.000 1.00 0.17 C ATOM 403 CG LEU A 88 0.476 3.334 -0.851 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.360 3.935 -2.240 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.943 1.890 -0.952 1.00 0.18 C ATOM 0 H LEU A 88 2.727 2.613 1.325 1.00 0.14 H new ATOM 0 HA LEU A 88 3.071 3.623 -1.278 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.222 3.974 1.051 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.195 5.232 -0.169 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.499 3.335 -0.364 1.00 0.19 H new ATOM 0 HD11 LEU A 88 -0.317 3.330 -2.843 1.00 0.25 H new ATOM 0 HD12 LEU A 88 -0.030 4.950 -2.166 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.343 3.957 -2.710 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.242 1.323 -1.564 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.932 1.859 -1.409 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.990 1.452 0.045 1.00 0.18 H new ATOM 417 N GLN A 89 3.775 5.762 1.137 1.00 0.17 N ATOM 418 CA GLN A 89 4.506 6.992 1.427 1.00 0.21 C ATOM 419 C GLN A 89 5.964 6.882 0.996 1.00 0.20 C ATOM 420 O GLN A 89 6.570 7.862 0.556 1.00 0.27 O ATOM 421 CB GLN A 89 4.433 7.314 2.918 1.00 0.28 C ATOM 422 CG GLN A 89 3.041 7.679 3.397 1.00 0.83 C ATOM 423 CD GLN A 89 3.002 8.032 4.871 1.00 1.19 C ATOM 424 OE1 GLN A 89 2.187 8.848 5.299 1.00 1.95 O ATOM 425 NE2 GLN A 89 3.874 7.419 5.660 1.00 1.51 N ATOM 0 H GLN A 89 3.357 5.320 1.956 1.00 0.17 H new ATOM 0 HA GLN A 89 4.039 7.798 0.860 1.00 0.21 H new ATOM 0 HB2 GLN A 89 4.788 6.453 3.484 1.00 0.28 H new ATOM 0 HB3 GLN A 89 5.110 8.140 3.136 1.00 0.28 H new ATOM 0 HG2 GLN A 89 2.671 8.524 2.816 1.00 0.83 H new ATOM 0 HG3 GLN A 89 2.366 6.844 3.210 1.00 0.83 H new ATOM 0 HE21 GLN A 89 4.534 6.748 5.267 1.00 1.51 H new ATOM 0 HE22 GLN A 89 3.885 7.618 6.660 1.00 1.51 H new ATOM 434 N ALA A 90 6.519 5.685 1.118 1.00 0.18 N ATOM 435 CA ALA A 90 7.908 5.444 0.757 1.00 0.22 C ATOM 436 C ALA A 90 8.112 5.512 -0.755 1.00 0.23 C ATOM 437 O ALA A 90 9.120 6.039 -1.232 1.00 0.36 O ATOM 438 CB ALA A 90 8.363 4.095 1.294 1.00 0.28 C ATOM 0 H ALA A 90 6.026 4.862 1.466 1.00 0.18 H new ATOM 0 HA ALA A 90 8.514 6.229 1.209 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.404 3.926 1.018 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.270 4.085 2.380 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.742 3.306 0.870 1.00 0.28 H new ATOM 444 N THR A 91 7.153 4.990 -1.507 1.00 0.20 N ATOM 445 CA THR A 91 7.256 4.957 -2.957 1.00 0.22 C ATOM 446 C THR A 91 6.723 6.240 -3.582 1.00 0.25 C ATOM 447 O THR A 91 6.918 6.497 -4.768 1.00 0.50 O ATOM 448 CB THR A 91 6.501 3.745 -3.537 1.00 0.27 C ATOM 449 OG1 THR A 91 5.121 3.777 -3.139 1.00 0.30 O ATOM 450 CG2 THR A 91 7.138 2.447 -3.067 1.00 0.32 C ATOM 0 H THR A 91 6.294 4.583 -1.135 1.00 0.20 H new ATOM 0 HA THR A 91 8.314 4.866 -3.202 1.00 0.22 H new ATOM 0 HB THR A 91 6.559 3.796 -4.624 1.00 0.27 H new ATOM 0 HG1 THR A 91 4.617 3.111 -3.652 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.592 1.601 -3.486 1.00 0.32 H new ATOM 0 HG22 THR A 91 8.176 2.410 -3.399 1.00 0.32 H new ATOM 0 HG23 THR A 91 7.103 2.398 -1.979 1.00 0.32 H new ATOM 458 N GLY A 92 6.046 7.043 -2.775 1.00 0.25 N ATOM 459 CA GLY A 92 5.502 8.294 -3.259 1.00 0.26 C ATOM 460 C GLY A 92 4.136 8.112 -3.881 1.00 0.29 C ATOM 461 O GLY A 92 3.731 8.877 -4.757 1.00 0.60 O ATOM 0 H GLY A 92 5.863 6.849 -1.790 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.434 9.003 -2.434 1.00 0.26 H new ATOM 0 HA3 GLY A 92 6.181 8.725 -3.995 1.00 0.26 H new ATOM 465 N GLY A 93 3.427 7.090 -3.431 1.00 0.19 N ATOM 466 CA GLY A 93 2.108 6.818 -3.950 1.00 0.20 C ATOM 467 C GLY A 93 2.144 5.909 -5.157 1.00 0.22 C ATOM 468 O GLY A 93 1.585 6.238 -6.203 1.00 0.37 O ATOM 0 H GLY A 93 3.745 6.441 -2.711 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.500 6.359 -3.170 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.625 7.757 -4.219 1.00 0.20 H new ATOM 472 N ASP A 94 2.822 4.777 -5.029 1.00 0.16 N ATOM 473 CA ASP A 94 2.853 3.787 -6.092 1.00 0.20 C ATOM 474 C ASP A 94 2.645 2.401 -5.505 1.00 0.19 C ATOM 475 O ASP A 94 3.368 1.985 -4.601 1.00 0.26 O ATOM 476 CB ASP A 94 4.181 3.831 -6.849 1.00 0.24 C ATOM 477 CG ASP A 94 4.141 2.988 -8.107 1.00 0.33 C ATOM 478 OD1 ASP A 94 4.299 1.753 -8.008 1.00 0.29 O ATOM 479 OD2 ASP A 94 3.968 3.552 -9.203 1.00 0.56 O ATOM 0 H ASP A 94 3.357 4.523 -4.199 1.00 0.16 H new ATOM 0 HA ASP A 94 2.052 4.015 -6.795 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.416 4.863 -7.110 1.00 0.24 H new ATOM 0 HB3 ASP A 94 4.981 3.476 -6.199 1.00 0.24 H new ATOM 484 N ILE A 95 1.645 1.708 -6.024 1.00 0.19 N ATOM 485 CA ILE A 95 1.265 0.391 -5.539 1.00 0.21 C ATOM 486 C ILE A 95 2.268 -0.668 -5.956 1.00 0.21 C ATOM 487 O ILE A 95 2.786 -1.401 -5.122 1.00 0.22 O ATOM 488 CB ILE A 95 -0.133 0.008 -6.063 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.203 0.739 -5.264 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.356 -1.501 -6.012 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.346 0.232 -3.847 1.00 0.29 C ATOM 0 H ILE A 95 1.071 2.045 -6.797 1.00 0.19 H new ATOM 0 HA ILE A 95 1.247 0.438 -4.450 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.201 0.311 -7.108 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.964 1.802 -5.239 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.160 0.639 -5.776 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.352 -1.735 -6.389 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.392 -2.000 -6.628 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.267 -1.847 -4.982 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.125 0.797 -3.335 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.615 -0.824 -3.864 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.401 0.357 -3.319 1.00 0.29 H new ATOM 503 N GLN A 96 2.539 -0.733 -7.243 1.00 0.21 N ATOM 504 CA GLN A 96 3.417 -1.762 -7.790 1.00 0.25 C ATOM 505 C GLN A 96 4.814 -1.679 -7.178 1.00 0.19 C ATOM 506 O GLN A 96 5.469 -2.698 -6.964 1.00 0.23 O ATOM 507 CB GLN A 96 3.483 -1.644 -9.308 1.00 0.36 C ATOM 508 CG GLN A 96 2.171 -1.990 -9.994 1.00 0.45 C ATOM 509 CD GLN A 96 1.743 -3.426 -9.751 1.00 1.22 C ATOM 510 OE1 GLN A 96 2.575 -4.317 -9.579 1.00 1.89 O ATOM 511 NE2 GLN A 96 0.440 -3.659 -9.730 1.00 2.05 N ATOM 0 H GLN A 96 2.165 -0.086 -7.937 1.00 0.21 H new ATOM 0 HA GLN A 96 3.002 -2.737 -7.533 1.00 0.25 H new ATOM 0 HB2 GLN A 96 3.767 -0.626 -9.575 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.266 -2.303 -9.683 1.00 0.36 H new ATOM 0 HG2 GLN A 96 1.391 -1.318 -9.637 1.00 0.45 H new ATOM 0 HG3 GLN A 96 2.271 -1.822 -11.066 1.00 0.45 H new ATOM 0 HE21 GLN A 96 -0.217 -2.893 -9.877 1.00 2.05 H new ATOM 0 HE22 GLN A 96 0.094 -4.604 -9.567 1.00 2.05 H new ATOM 520 N ALA A 97 5.255 -0.464 -6.886 1.00 0.19 N ATOM 521 CA ALA A 97 6.529 -0.252 -6.216 1.00 0.16 C ATOM 522 C ALA A 97 6.420 -0.606 -4.737 1.00 0.14 C ATOM 523 O ALA A 97 7.379 -1.081 -4.121 1.00 0.15 O ATOM 524 CB ALA A 97 6.972 1.192 -6.386 1.00 0.19 C ATOM 0 H ALA A 97 4.747 0.393 -7.104 1.00 0.19 H new ATOM 0 HA ALA A 97 7.276 -0.904 -6.669 1.00 0.16 H new ATOM 0 HB1 ALA A 97 7.926 1.342 -5.881 1.00 0.19 H new ATOM 0 HB2 ALA A 97 7.083 1.416 -7.447 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.224 1.856 -5.952 1.00 0.19 H new ATOM 530 N ALA A 98 5.238 -0.397 -4.175 1.00 0.15 N ATOM 531 CA ALA A 98 5.011 -0.665 -2.769 1.00 0.16 C ATOM 532 C ALA A 98 4.977 -2.160 -2.529 1.00 0.18 C ATOM 533 O ALA A 98 5.408 -2.631 -1.488 1.00 0.24 O ATOM 534 CB ALA A 98 3.715 -0.023 -2.299 1.00 0.22 C ATOM 0 H ALA A 98 4.423 -0.042 -4.675 1.00 0.15 H new ATOM 0 HA ALA A 98 5.830 -0.231 -2.195 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.566 -0.238 -1.241 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.769 1.056 -2.446 1.00 0.22 H new ATOM 0 HB3 ALA A 98 2.880 -0.426 -2.872 1.00 0.22 H new ATOM 540 N LEU A 99 4.491 -2.904 -3.519 1.00 0.22 N ATOM 541 CA LEU A 99 4.445 -4.366 -3.446 1.00 0.28 C ATOM 542 C LEU A 99 5.852 -4.932 -3.300 1.00 0.27 C ATOM 543 O LEU A 99 6.045 -6.069 -2.874 1.00 0.36 O ATOM 544 CB LEU A 99 3.794 -4.946 -4.705 1.00 0.35 C ATOM 545 CG LEU A 99 2.439 -4.344 -5.075 1.00 0.74 C ATOM 546 CD1 LEU A 99 1.785 -5.127 -6.202 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.537 -4.284 -3.856 1.00 1.21 C ATOM 0 H LEU A 99 4.121 -2.518 -4.387 1.00 0.22 H new ATOM 0 HA LEU A 99 3.851 -4.644 -2.576 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.476 -4.807 -5.544 1.00 0.35 H new ATOM 0 HB3 LEU A 99 3.671 -6.020 -4.569 1.00 0.35 H new ATOM 0 HG LEU A 99 2.600 -3.326 -5.431 1.00 0.74 H new ATOM 0 HD11 LEU A 99 0.822 -4.678 -6.446 1.00 1.61 H new ATOM 0 HD12 LEU A 99 2.429 -5.105 -7.081 1.00 1.61 H new ATOM 0 HD13 LEU A 99 1.634 -6.160 -5.888 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.576 -3.853 -4.136 1.00 1.21 H new ATOM 0 HD22 LEU A 99 1.384 -5.291 -3.467 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.003 -3.665 -3.089 1.00 1.21 H new ATOM 559 N GLU A 100 6.825 -4.107 -3.637 1.00 0.24 N ATOM 560 CA GLU A 100 8.219 -4.489 -3.593 1.00 0.28 C ATOM 561 C GLU A 100 8.806 -4.036 -2.273 1.00 0.32 C ATOM 562 O GLU A 100 9.609 -4.738 -1.656 1.00 0.40 O ATOM 563 CB GLU A 100 8.971 -3.862 -4.765 1.00 0.29 C ATOM 564 CG GLU A 100 8.429 -4.291 -6.117 1.00 0.35 C ATOM 565 CD GLU A 100 9.282 -3.804 -7.264 1.00 1.21 C ATOM 566 OE1 GLU A 100 10.399 -4.331 -7.450 1.00 1.22 O ATOM 567 OE2 GLU A 100 8.834 -2.895 -7.991 1.00 2.20 O ATOM 0 H GLU A 100 6.667 -3.149 -3.950 1.00 0.24 H new ATOM 0 HA GLU A 100 8.312 -5.572 -3.675 1.00 0.28 H new ATOM 0 HB2 GLU A 100 8.916 -2.776 -4.686 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.025 -4.133 -4.700 1.00 0.29 H new ATOM 0 HG2 GLU A 100 8.367 -5.379 -6.151 1.00 0.35 H new ATOM 0 HG3 GLU A 100 7.415 -3.910 -6.236 1.00 0.35 H new ATOM 574 N LEU A 101 8.375 -2.856 -1.844 1.00 0.31 N ATOM 575 CA LEU A 101 8.710 -2.333 -0.530 1.00 0.35 C ATOM 576 C LEU A 101 8.202 -3.295 0.537 1.00 0.39 C ATOM 577 O LEU A 101 8.926 -3.659 1.465 1.00 0.50 O ATOM 578 CB LEU A 101 8.065 -0.955 -0.350 1.00 0.37 C ATOM 579 CG LEU A 101 8.968 0.121 0.255 1.00 0.74 C ATOM 580 CD1 LEU A 101 9.362 -0.237 1.676 1.00 1.41 C ATOM 581 CD2 LEU A 101 10.198 0.309 -0.615 1.00 1.16 C ATOM 0 H LEU A 101 7.784 -2.237 -2.399 1.00 0.31 H new ATOM 0 HA LEU A 101 9.791 -2.232 -0.435 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.716 -0.607 -1.322 1.00 0.37 H new ATOM 0 HB3 LEU A 101 7.185 -1.065 0.284 1.00 0.37 H new ATOM 0 HG LEU A 101 8.416 1.060 0.292 1.00 0.74 H new ATOM 0 HD11 LEU A 101 10.004 0.544 2.083 1.00 1.41 H new ATOM 0 HD12 LEU A 101 8.466 -0.327 2.290 1.00 1.41 H new ATOM 0 HD13 LEU A 101 9.899 -1.185 1.677 1.00 1.41 H new ATOM 0 HD21 LEU A 101 10.838 1.077 -0.180 1.00 1.16 H new ATOM 0 HD22 LEU A 101 10.748 -0.630 -0.676 1.00 1.16 H new ATOM 0 HD23 LEU A 101 9.893 0.616 -1.615 1.00 1.16 H new ATOM 593 N ILE A 102 6.955 -3.717 0.364 1.00 0.35 N ATOM 594 CA ILE A 102 6.323 -4.671 1.257 1.00 0.41 C ATOM 595 C ILE A 102 7.047 -6.006 1.209 1.00 0.49 C ATOM 596 O ILE A 102 7.314 -6.622 2.240 1.00 0.54 O ATOM 597 CB ILE A 102 4.844 -4.893 0.879 1.00 0.40 C ATOM 598 CG1 ILE A 102 4.070 -3.581 0.954 1.00 0.34 C ATOM 599 CG2 ILE A 102 4.205 -5.937 1.788 1.00 0.49 C ATOM 600 CD1 ILE A 102 2.789 -3.603 0.154 1.00 0.36 C ATOM 0 H ILE A 102 6.356 -3.405 -0.401 1.00 0.35 H new ATOM 0 HA ILE A 102 6.376 -4.258 2.264 1.00 0.41 H new ATOM 0 HB ILE A 102 4.807 -5.261 -0.146 1.00 0.40 H new ATOM 0 HG12 ILE A 102 3.837 -3.362 1.996 1.00 0.34 H new ATOM 0 HG13 ILE A 102 4.703 -2.771 0.592 1.00 0.34 H new ATOM 0 HG21 ILE A 102 3.162 -6.078 1.504 1.00 0.49 H new ATOM 0 HG22 ILE A 102 4.739 -6.882 1.688 1.00 0.49 H new ATOM 0 HG23 ILE A 102 4.256 -5.599 2.823 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.285 -2.641 0.248 1.00 0.36 H new ATOM 0 HD12 ILE A 102 3.018 -3.792 -0.895 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.138 -4.392 0.531 1.00 0.36 H new