USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 335 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 64 SER OG : rot 180:sc= -0.302 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= -1.1 K(o=-1.1,f=-6.9!) USER MOD Single : A 69 GLN : amide:sc= -0.588 K(o=-0.59,f=-2.1!) USER MOD Single : A 71 GLN : amide:sc= -2.02 K(o=-2,f=-0.3) USER MOD Single : A 72 GLN : amide:sc= -0.0322 X(o=-0.032,f=-0.08) USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -0.629 K(o=-0.63,f=0) USER MOD Single : A 84 SER OG : rot 70:sc= -0.896 USER MOD Single : A 89 GLN : amide:sc= -0.0885 X(o=-0.088,f=0) USER MOD Single : A 91 THR OG1 : rot -77:sc= 1.22 USER MOD Single : A 96 GLN : amide:sc= -1.52! K(o=-1.5!,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -10.909 10.853 4.643 1.00 5.47 N ATOM 2 CA GLY A 63 -10.235 10.092 3.564 1.00 4.70 C ATOM 3 C GLY A 63 -8.796 10.525 3.377 1.00 3.99 C ATOM 4 O GLY A 63 -8.446 11.674 3.652 1.00 4.42 O ATOM 0 HA2 GLY A 63 -10.266 9.028 3.798 1.00 4.70 H new ATOM 0 HA3 GLY A 63 -10.779 10.229 2.630 1.00 4.70 H new ATOM 8 N SER A 64 -7.962 9.611 2.907 1.00 3.07 N ATOM 9 CA SER A 64 -6.558 9.903 2.699 1.00 2.52 C ATOM 10 C SER A 64 -6.216 9.828 1.216 1.00 1.59 C ATOM 11 O SER A 64 -7.095 9.582 0.388 1.00 2.18 O ATOM 12 CB SER A 64 -5.696 8.932 3.507 1.00 3.08 C ATOM 13 OG SER A 64 -6.074 7.593 3.248 1.00 3.62 O ATOM 0 H SER A 64 -8.237 8.660 2.663 1.00 3.07 H new ATOM 0 HA SER A 64 -6.351 10.916 3.044 1.00 2.52 H new ATOM 0 HB2 SER A 64 -4.645 9.074 3.254 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.799 9.145 4.571 1.00 3.08 H new ATOM 0 HG SER A 64 -5.510 6.987 3.772 1.00 3.62 H new ATOM 19 N GLN A 65 -4.951 10.019 0.875 1.00 0.84 N ATOM 20 CA GLN A 65 -4.549 10.049 -0.517 1.00 1.24 C ATOM 21 C GLN A 65 -4.319 8.636 -1.023 1.00 1.23 C ATOM 22 O GLN A 65 -4.656 8.306 -2.155 1.00 2.20 O ATOM 23 CB GLN A 65 -3.266 10.864 -0.672 1.00 2.00 C ATOM 24 CG GLN A 65 -3.373 12.281 -0.136 1.00 2.37 C ATOM 25 CD GLN A 65 -2.029 12.976 -0.058 1.00 3.23 C ATOM 26 OE1 GLN A 65 -1.337 12.901 0.959 1.00 3.81 O ATOM 27 NE2 GLN A 65 -1.652 13.658 -1.124 1.00 3.73 N ATOM 0 H GLN A 65 -4.191 10.155 1.541 1.00 0.84 H new ATOM 0 HA GLN A 65 -5.343 10.514 -1.102 1.00 1.24 H new ATOM 0 HB2 GLN A 65 -2.455 10.350 -0.156 1.00 2.00 H new ATOM 0 HB3 GLN A 65 -2.997 10.904 -1.728 1.00 2.00 H new ATOM 0 HG2 GLN A 65 -4.040 12.858 -0.776 1.00 2.37 H new ATOM 0 HG3 GLN A 65 -3.824 12.257 0.856 1.00 2.37 H new ATOM 0 HE21 GLN A 65 -2.255 13.694 -1.946 1.00 3.73 H new ATOM 0 HE22 GLN A 65 -0.758 14.148 -1.126 1.00 3.73 H new ATOM 36 N TRP A 66 -3.781 7.797 -0.151 1.00 0.32 N ATOM 37 CA TRP A 66 -3.288 6.492 -0.558 1.00 0.17 C ATOM 38 C TRP A 66 -4.267 5.378 -0.244 1.00 0.15 C ATOM 39 O TRP A 66 -4.011 4.228 -0.566 1.00 0.16 O ATOM 40 CB TRP A 66 -1.949 6.215 0.114 1.00 0.37 C ATOM 41 CG TRP A 66 -0.969 7.321 -0.099 1.00 0.29 C ATOM 42 CD1 TRP A 66 -0.320 7.604 -1.254 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.547 8.302 0.854 1.00 0.73 C ATOM 44 NE1 TRP A 66 0.495 8.697 -1.087 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.374 9.145 0.203 1.00 0.47 C ATOM 46 CE3 TRP A 66 -0.852 8.547 2.194 1.00 1.45 C ATOM 47 CZ2 TRP A 66 0.985 10.218 0.846 1.00 0.75 C ATOM 48 CZ3 TRP A 66 -0.245 9.612 2.830 1.00 1.79 C ATOM 49 CH2 TRP A 66 0.667 10.434 2.158 1.00 1.41 C ATOM 0 H TRP A 66 -3.675 7.998 0.843 1.00 0.32 H new ATOM 0 HA TRP A 66 -3.164 6.514 -1.641 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -2.104 6.071 1.183 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.535 5.285 -0.276 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.428 7.050 -2.174 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.092 9.108 -1.805 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -1.550 7.915 2.724 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 1.685 10.857 0.327 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 -0.478 9.814 3.865 1.00 1.79 H new ATOM 0 HH2 TRP A 66 1.129 11.255 2.686 1.00 1.41 H new ATOM 60 N GLN A 67 -5.382 5.704 0.383 1.00 0.25 N ATOM 61 CA GLN A 67 -6.396 4.695 0.657 1.00 0.32 C ATOM 62 C GLN A 67 -7.043 4.169 -0.629 1.00 0.31 C ATOM 63 O GLN A 67 -7.321 2.979 -0.714 1.00 0.34 O ATOM 64 CB GLN A 67 -7.438 5.203 1.645 1.00 0.42 C ATOM 65 CG GLN A 67 -7.272 4.582 3.022 1.00 0.77 C ATOM 66 CD GLN A 67 -7.952 3.235 3.148 1.00 1.15 C ATOM 67 OE1 GLN A 67 -8.107 2.504 2.169 1.00 1.69 O ATOM 68 NE2 GLN A 67 -8.350 2.891 4.362 1.00 1.75 N ATOM 0 H GLN A 67 -5.610 6.643 0.709 1.00 0.25 H new ATOM 0 HA GLN A 67 -5.889 3.851 1.125 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -7.362 6.287 1.725 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.435 4.981 1.266 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -6.210 4.468 3.238 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -7.679 5.260 3.772 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -8.202 3.526 5.146 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -8.804 1.991 4.514 1.00 1.75 H new ATOM 77 N PRO A 68 -7.301 5.018 -1.650 1.00 0.33 N ATOM 78 CA PRO A 68 -7.686 4.521 -2.978 1.00 0.38 C ATOM 79 C PRO A 68 -6.662 3.518 -3.512 1.00 0.31 C ATOM 80 O PRO A 68 -7.016 2.523 -4.142 1.00 0.34 O ATOM 81 CB PRO A 68 -7.700 5.778 -3.841 1.00 0.48 C ATOM 82 CG PRO A 68 -7.967 6.890 -2.884 1.00 0.49 C ATOM 83 CD PRO A 68 -7.301 6.495 -1.600 1.00 0.37 C ATOM 0 HA PRO A 68 -8.641 3.996 -2.966 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -6.748 5.917 -4.354 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -8.471 5.723 -4.609 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -7.566 7.832 -3.258 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -9.038 7.033 -2.741 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -6.289 6.894 -1.534 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.848 6.867 -0.734 1.00 0.37 H new ATOM 91 N GLN A 69 -5.391 3.791 -3.237 1.00 0.26 N ATOM 92 CA GLN A 69 -4.312 2.868 -3.567 1.00 0.24 C ATOM 93 C GLN A 69 -4.438 1.607 -2.725 1.00 0.23 C ATOM 94 O GLN A 69 -4.375 0.498 -3.246 1.00 0.32 O ATOM 95 CB GLN A 69 -2.944 3.514 -3.326 1.00 0.22 C ATOM 96 CG GLN A 69 -2.474 4.470 -4.418 1.00 0.30 C ATOM 97 CD GLN A 69 -3.424 5.622 -4.678 1.00 0.69 C ATOM 98 OE1 GLN A 69 -3.342 6.664 -4.034 1.00 1.47 O ATOM 99 NE2 GLN A 69 -4.314 5.449 -5.639 1.00 1.45 N ATOM 0 H GLN A 69 -5.082 4.651 -2.783 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.391 2.613 -4.624 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -2.978 4.056 -2.381 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -2.202 2.724 -3.214 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.499 4.872 -4.141 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -2.336 3.910 -5.343 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -4.348 4.567 -6.150 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -4.967 6.198 -5.870 1.00 1.45 H new ATOM 108 N LEU A 70 -4.623 1.787 -1.415 1.00 0.20 N ATOM 109 CA LEU A 70 -4.845 0.659 -0.508 1.00 0.25 C ATOM 110 C LEU A 70 -5.953 -0.222 -1.041 1.00 0.25 C ATOM 111 O LEU A 70 -5.876 -1.440 -0.956 1.00 0.28 O ATOM 112 CB LEU A 70 -5.241 1.116 0.905 1.00 0.29 C ATOM 113 CG LEU A 70 -4.315 2.115 1.572 1.00 0.30 C ATOM 114 CD1 LEU A 70 -4.554 2.128 3.071 1.00 0.42 C ATOM 115 CD2 LEU A 70 -2.853 1.822 1.266 1.00 0.35 C ATOM 0 H LEU A 70 -4.623 2.700 -0.960 1.00 0.20 H new ATOM 0 HA LEU A 70 -3.903 0.114 -0.449 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.238 1.553 0.856 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.310 0.235 1.543 1.00 0.29 H new ATOM 0 HG LEU A 70 -4.540 3.101 1.166 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -3.884 2.849 3.540 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -5.588 2.409 3.272 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -4.362 1.135 3.479 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -2.222 2.560 1.762 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -2.598 0.826 1.627 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -2.690 1.870 0.189 1.00 0.35 H new ATOM 127 N GLN A 71 -6.981 0.410 -1.602 1.00 0.26 N ATOM 128 CA GLN A 71 -8.141 -0.302 -2.109 1.00 0.28 C ATOM 129 C GLN A 71 -7.755 -1.313 -3.180 1.00 0.23 C ATOM 130 O GLN A 71 -8.409 -2.340 -3.324 1.00 0.23 O ATOM 131 CB GLN A 71 -9.182 0.669 -2.664 1.00 0.35 C ATOM 132 CG GLN A 71 -9.805 1.555 -1.608 1.00 1.25 C ATOM 133 CD GLN A 71 -10.856 2.489 -2.167 1.00 1.82 C ATOM 134 OE1 GLN A 71 -11.795 2.864 -1.469 1.00 2.46 O ATOM 135 NE2 GLN A 71 -10.708 2.863 -3.429 1.00 2.48 N ATOM 0 H GLN A 71 -7.030 1.423 -1.715 1.00 0.26 H new ATOM 0 HA GLN A 71 -8.575 -0.843 -1.268 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -8.714 1.296 -3.423 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -9.969 0.101 -3.161 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -10.255 0.930 -0.836 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -9.023 2.143 -1.127 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -9.912 2.526 -3.971 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -11.390 3.488 -3.859 1.00 2.48 H new ATOM 144 N GLN A 72 -6.686 -1.028 -3.921 1.00 0.25 N ATOM 145 CA GLN A 72 -6.189 -1.933 -4.920 1.00 0.27 C ATOM 146 C GLN A 72 -5.724 -3.229 -4.269 1.00 0.29 C ATOM 147 O GLN A 72 -5.941 -4.320 -4.797 1.00 0.42 O ATOM 148 CB GLN A 72 -5.036 -1.260 -5.643 1.00 0.33 C ATOM 149 CG GLN A 72 -5.420 0.018 -6.369 1.00 1.05 C ATOM 150 CD GLN A 72 -6.442 -0.218 -7.461 1.00 1.27 C ATOM 151 OE1 GLN A 72 -7.647 -0.169 -7.225 1.00 2.02 O ATOM 152 NE2 GLN A 72 -5.964 -0.467 -8.667 1.00 1.32 N ATOM 0 H GLN A 72 -6.151 -0.163 -3.836 1.00 0.25 H new ATOM 0 HA GLN A 72 -6.979 -2.177 -5.630 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -4.251 -1.033 -4.921 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.614 -1.961 -6.363 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -5.820 0.734 -5.651 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -4.527 0.467 -6.803 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -4.956 -0.499 -8.820 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -6.603 -0.628 -9.446 1.00 1.32 H new ATOM 161 N LEU A 73 -5.108 -3.096 -3.102 1.00 0.23 N ATOM 162 CA LEU A 73 -4.609 -4.244 -2.360 1.00 0.28 C ATOM 163 C LEU A 73 -5.715 -4.829 -1.493 1.00 0.28 C ATOM 164 O LEU A 73 -5.776 -6.036 -1.273 1.00 0.31 O ATOM 165 CB LEU A 73 -3.417 -3.841 -1.491 1.00 0.38 C ATOM 166 CG LEU A 73 -2.297 -3.105 -2.225 1.00 0.44 C ATOM 167 CD1 LEU A 73 -1.080 -2.967 -1.331 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.940 -3.817 -3.519 1.00 0.55 C ATOM 0 H LEU A 73 -4.942 -2.198 -2.647 1.00 0.23 H new ATOM 0 HA LEU A 73 -4.280 -5.001 -3.072 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -3.776 -3.207 -0.680 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -3.001 -4.739 -1.033 1.00 0.38 H new ATOM 0 HG LEU A 73 -2.651 -2.106 -2.479 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -0.291 -2.441 -1.869 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -1.347 -2.404 -0.437 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -0.725 -3.957 -1.044 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -1.141 -3.275 -4.024 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.607 -4.831 -3.297 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.816 -3.857 -4.166 1.00 0.55 H new ATOM 180 N ARG A 74 -6.591 -3.960 -1.005 1.00 0.29 N ATOM 181 CA ARG A 74 -7.761 -4.383 -0.246 1.00 0.36 C ATOM 182 C ARG A 74 -8.658 -5.250 -1.123 1.00 0.35 C ATOM 183 O ARG A 74 -9.313 -6.177 -0.649 1.00 0.43 O ATOM 184 CB ARG A 74 -8.526 -3.168 0.272 1.00 0.42 C ATOM 185 CG ARG A 74 -7.742 -2.374 1.303 1.00 0.48 C ATOM 186 CD ARG A 74 -8.372 -1.013 1.551 1.00 0.55 C ATOM 187 NE ARG A 74 -9.703 -1.141 2.153 1.00 0.95 N ATOM 188 CZ ARG A 74 -10.638 -0.187 2.135 1.00 1.09 C ATOM 189 NH1 ARG A 74 -10.366 1.020 1.658 1.00 1.36 N ATOM 190 NH2 ARG A 74 -11.844 -0.442 2.619 1.00 1.50 N ATOM 0 H ARG A 74 -6.512 -2.950 -1.123 1.00 0.29 H new ATOM 0 HA ARG A 74 -7.436 -4.971 0.613 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.777 -2.518 -0.566 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -9.467 -3.498 0.713 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -7.698 -2.932 2.238 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.715 -2.244 0.961 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.729 -0.427 2.208 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.448 -0.468 0.610 1.00 0.55 H new ATOM 0 HE ARG A 74 -9.931 -2.020 2.618 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -9.434 1.229 1.299 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -11.089 1.740 1.650 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -12.055 -1.363 3.003 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -12.562 0.283 2.608 1.00 1.50 H new ATOM 204 N ASP A 75 -8.668 -4.930 -2.413 1.00 0.32 N ATOM 205 CA ASP A 75 -9.359 -5.733 -3.416 1.00 0.38 C ATOM 206 C ASP A 75 -8.706 -7.102 -3.547 1.00 0.36 C ATOM 207 O ASP A 75 -9.390 -8.115 -3.675 1.00 0.41 O ATOM 208 CB ASP A 75 -9.334 -5.018 -4.768 1.00 0.45 C ATOM 209 CG ASP A 75 -9.868 -5.878 -5.897 1.00 0.66 C ATOM 210 OD1 ASP A 75 -11.101 -6.047 -5.976 1.00 0.83 O ATOM 211 OD2 ASP A 75 -9.061 -6.398 -6.698 1.00 0.75 O ATOM 0 H ASP A 75 -8.198 -4.108 -2.792 1.00 0.32 H new ATOM 0 HA ASP A 75 -10.393 -5.866 -3.098 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.925 -4.105 -4.702 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -8.311 -4.719 -4.997 1.00 0.45 H new ATOM 216 N MET A 76 -7.377 -7.121 -3.511 1.00 0.33 N ATOM 217 CA MET A 76 -6.625 -8.370 -3.581 1.00 0.38 C ATOM 218 C MET A 76 -6.861 -9.213 -2.332 1.00 0.46 C ATOM 219 O MET A 76 -6.774 -10.441 -2.373 1.00 0.65 O ATOM 220 CB MET A 76 -5.127 -8.099 -3.739 1.00 0.46 C ATOM 221 CG MET A 76 -4.754 -7.419 -5.046 1.00 0.97 C ATOM 222 SD MET A 76 -2.975 -7.161 -5.204 1.00 0.79 S ATOM 223 CE MET A 76 -2.889 -6.412 -6.828 1.00 1.44 C ATOM 0 H MET A 76 -6.798 -6.285 -3.434 1.00 0.33 H new ATOM 0 HA MET A 76 -6.978 -8.919 -4.454 1.00 0.38 H new ATOM 0 HB2 MET A 76 -4.792 -7.476 -2.909 1.00 0.46 H new ATOM 0 HB3 MET A 76 -4.588 -9.044 -3.667 1.00 0.46 H new ATOM 0 HG2 MET A 76 -5.106 -8.025 -5.881 1.00 0.97 H new ATOM 0 HG3 MET A 76 -5.265 -6.458 -5.111 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.850 -6.192 -7.073 1.00 1.44 H new ATOM 0 HE2 MET A 76 -3.298 -7.100 -7.568 1.00 1.44 H new ATOM 0 HE3 MET A 76 -3.467 -5.488 -6.833 1.00 1.44 H new ATOM 233 N GLY A 77 -7.157 -8.543 -1.225 1.00 0.40 N ATOM 234 CA GLY A 77 -7.419 -9.235 0.020 1.00 0.49 C ATOM 235 C GLY A 77 -6.424 -8.865 1.100 1.00 0.43 C ATOM 236 O GLY A 77 -6.382 -9.493 2.157 1.00 0.55 O ATOM 0 H GLY A 77 -7.220 -7.527 -1.169 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -8.427 -8.998 0.360 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -7.385 -10.311 -0.150 1.00 0.49 H new ATOM 240 N ILE A 78 -5.611 -7.852 0.830 1.00 0.32 N ATOM 241 CA ILE A 78 -4.608 -7.394 1.778 1.00 0.29 C ATOM 242 C ILE A 78 -5.268 -6.704 2.969 1.00 0.30 C ATOM 243 O ILE A 78 -6.042 -5.759 2.809 1.00 0.43 O ATOM 244 CB ILE A 78 -3.596 -6.440 1.089 1.00 0.33 C ATOM 245 CG1 ILE A 78 -2.542 -7.219 0.279 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.902 -5.547 2.108 1.00 0.47 C ATOM 247 CD1 ILE A 78 -3.056 -8.445 -0.442 1.00 0.50 C ATOM 0 H ILE A 78 -5.629 -7.329 -0.046 1.00 0.32 H new ATOM 0 HA ILE A 78 -4.064 -8.265 2.144 1.00 0.29 H new ATOM 0 HB ILE A 78 -4.167 -5.816 0.402 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -2.101 -6.545 -0.455 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -1.742 -7.523 0.954 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -2.199 -4.890 1.597 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -3.646 -4.946 2.632 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -2.364 -6.165 2.827 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -2.237 -8.920 -0.981 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -3.469 -9.147 0.283 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -3.833 -8.153 -1.148 1.00 0.50 H new ATOM 259 N GLN A 79 -4.968 -7.207 4.158 1.00 0.31 N ATOM 260 CA GLN A 79 -5.490 -6.646 5.396 1.00 0.43 C ATOM 261 C GLN A 79 -4.474 -5.678 5.999 1.00 0.34 C ATOM 262 O GLN A 79 -4.806 -4.837 6.837 1.00 0.42 O ATOM 263 CB GLN A 79 -5.798 -7.777 6.383 1.00 0.64 C ATOM 264 CG GLN A 79 -6.416 -7.306 7.691 1.00 1.08 C ATOM 265 CD GLN A 79 -6.529 -8.414 8.724 1.00 1.99 C ATOM 266 OE1 GLN A 79 -6.465 -8.163 9.929 1.00 2.78 O ATOM 267 NE2 GLN A 79 -6.699 -9.644 8.268 1.00 2.43 N ATOM 0 H GLN A 79 -4.358 -8.013 4.292 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.409 -6.099 5.185 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -6.476 -8.486 5.907 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -4.876 -8.315 6.602 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -5.814 -6.495 8.100 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -7.407 -6.899 7.493 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -6.747 -9.813 7.263 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -6.782 -10.423 8.921 1.00 2.43 H new ATOM 276 N ASP A 80 -3.237 -5.794 5.549 1.00 0.34 N ATOM 277 CA ASP A 80 -2.145 -4.980 6.059 1.00 0.33 C ATOM 278 C ASP A 80 -2.141 -3.594 5.405 1.00 0.34 C ATOM 279 O ASP A 80 -1.224 -3.236 4.664 1.00 0.37 O ATOM 280 CB ASP A 80 -0.813 -5.700 5.814 1.00 0.45 C ATOM 281 CG ASP A 80 -0.643 -6.937 6.669 1.00 0.60 C ATOM 282 OD1 ASP A 80 -1.263 -7.974 6.352 1.00 0.76 O ATOM 283 OD2 ASP A 80 0.116 -6.883 7.659 1.00 0.77 O ATOM 0 H ASP A 80 -2.960 -6.453 4.821 1.00 0.34 H new ATOM 0 HA ASP A 80 -2.282 -4.837 7.131 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.746 -5.980 4.763 1.00 0.45 H new ATOM 0 HB3 ASP A 80 0.008 -5.011 6.014 1.00 0.45 H new ATOM 288 N ASP A 81 -3.175 -2.813 5.695 1.00 0.41 N ATOM 289 CA ASP A 81 -3.311 -1.466 5.141 1.00 0.52 C ATOM 290 C ASP A 81 -2.387 -0.500 5.873 1.00 0.48 C ATOM 291 O ASP A 81 -1.819 0.407 5.267 1.00 0.53 O ATOM 292 CB ASP A 81 -4.768 -0.978 5.223 1.00 0.72 C ATOM 293 CG ASP A 81 -5.198 -0.593 6.628 1.00 1.09 C ATOM 294 OD1 ASP A 81 -5.108 -1.447 7.540 1.00 1.38 O ATOM 295 OD2 ASP A 81 -5.613 0.569 6.830 1.00 1.68 O ATOM 0 H ASP A 81 -3.937 -3.089 6.314 1.00 0.41 H new ATOM 0 HA ASP A 81 -3.026 -1.501 4.090 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -4.893 -0.118 4.565 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -5.427 -1.762 4.852 1.00 0.72 H new ATOM 300 N GLU A 82 -2.215 -0.735 7.171 1.00 0.44 N ATOM 301 CA GLU A 82 -1.301 0.051 7.999 1.00 0.52 C ATOM 302 C GLU A 82 0.140 -0.192 7.569 1.00 0.40 C ATOM 303 O GLU A 82 1.055 0.554 7.921 1.00 0.52 O ATOM 304 CB GLU A 82 -1.495 -0.314 9.474 1.00 0.68 C ATOM 305 CG GLU A 82 -1.556 -1.813 9.723 1.00 1.52 C ATOM 306 CD GLU A 82 -1.820 -2.159 11.173 1.00 2.05 C ATOM 307 OE1 GLU A 82 -3.003 -2.250 11.561 1.00 2.65 O ATOM 308 OE2 GLU A 82 -0.845 -2.337 11.930 1.00 2.55 O ATOM 0 H GLU A 82 -2.703 -1.473 7.679 1.00 0.44 H new ATOM 0 HA GLU A 82 -1.521 1.111 7.869 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -0.677 0.110 10.056 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -2.415 0.145 9.836 1.00 0.68 H new ATOM 0 HG2 GLU A 82 -2.340 -2.248 9.103 1.00 1.52 H new ATOM 0 HG3 GLU A 82 -0.615 -2.266 9.412 1.00 1.52 H new ATOM 315 N LEU A 83 0.313 -1.252 6.809 1.00 0.29 N ATOM 316 CA LEU A 83 1.583 -1.604 6.212 1.00 0.27 C ATOM 317 C LEU A 83 1.713 -0.925 4.847 1.00 0.25 C ATOM 318 O LEU A 83 2.687 -0.216 4.576 1.00 0.32 O ATOM 319 CB LEU A 83 1.633 -3.139 6.110 1.00 0.27 C ATOM 320 CG LEU A 83 2.678 -3.784 5.187 1.00 0.38 C ATOM 321 CD1 LEU A 83 2.155 -3.815 3.762 1.00 0.41 C ATOM 322 CD2 LEU A 83 4.022 -3.067 5.271 1.00 0.48 C ATOM 0 H LEU A 83 -0.438 -1.905 6.585 1.00 0.29 H new ATOM 0 HA LEU A 83 2.424 -1.261 6.815 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.792 -3.532 7.114 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.650 -3.481 5.786 1.00 0.27 H new ATOM 0 HG LEU A 83 2.847 -4.808 5.520 1.00 0.38 H new ATOM 0 HD11 LEU A 83 2.900 -4.273 3.111 1.00 0.41 H new ATOM 0 HD12 LEU A 83 1.234 -4.396 3.725 1.00 0.41 H new ATOM 0 HD13 LEU A 83 1.956 -2.798 3.425 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.735 -3.552 4.604 1.00 0.48 H new ATOM 0 HD22 LEU A 83 3.898 -2.026 4.974 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.394 -3.111 6.294 1.00 0.48 H new ATOM 334 N SER A 84 0.709 -1.126 4.006 1.00 0.26 N ATOM 335 CA SER A 84 0.737 -0.627 2.642 1.00 0.36 C ATOM 336 C SER A 84 0.824 0.896 2.613 1.00 0.28 C ATOM 337 O SER A 84 1.571 1.452 1.817 1.00 0.24 O ATOM 338 CB SER A 84 -0.492 -1.120 1.878 1.00 0.55 C ATOM 339 OG SER A 84 -0.562 -0.553 0.584 1.00 0.84 O ATOM 0 H SER A 84 -0.141 -1.635 4.249 1.00 0.26 H new ATOM 0 HA SER A 84 1.630 -1.014 2.152 1.00 0.36 H new ATOM 0 HB2 SER A 84 -0.460 -2.207 1.799 1.00 0.55 H new ATOM 0 HB3 SER A 84 -1.394 -0.867 2.436 1.00 0.55 H new ATOM 0 HG SER A 84 0.152 -0.925 0.025 1.00 0.84 H new ATOM 345 N LEU A 85 0.090 1.560 3.502 1.00 0.28 N ATOM 346 CA LEU A 85 0.106 3.022 3.589 1.00 0.27 C ATOM 347 C LEU A 85 1.545 3.530 3.769 1.00 0.23 C ATOM 348 O LEU A 85 1.912 4.588 3.257 1.00 0.24 O ATOM 349 CB LEU A 85 -0.782 3.471 4.759 1.00 0.31 C ATOM 350 CG LEU A 85 -1.481 4.833 4.613 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.476 5.963 4.561 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.361 4.857 3.377 1.00 0.33 C ATOM 0 H LEU A 85 -0.527 1.108 4.177 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.286 3.445 2.664 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.547 2.711 4.916 1.00 0.31 H new ATOM 0 HB3 LEU A 85 -0.169 3.498 5.660 1.00 0.31 H new ATOM 0 HG LEU A 85 -2.109 4.976 5.492 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -1.001 6.913 4.458 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.110 5.971 5.480 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.188 5.821 3.708 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.845 5.830 3.294 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.750 4.679 2.492 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -3.121 4.079 3.456 1.00 0.33 H new ATOM 364 N ARG A 86 2.370 2.743 4.455 1.00 0.20 N ATOM 365 CA ARG A 86 3.761 3.117 4.698 1.00 0.19 C ATOM 366 C ARG A 86 4.550 2.996 3.404 1.00 0.16 C ATOM 367 O ARG A 86 5.240 3.928 2.987 1.00 0.20 O ATOM 368 CB ARG A 86 4.420 2.226 5.756 1.00 0.24 C ATOM 369 CG ARG A 86 3.677 2.123 7.077 1.00 0.41 C ATOM 370 CD ARG A 86 4.530 1.403 8.107 1.00 0.53 C ATOM 371 NE ARG A 86 3.745 0.660 9.090 1.00 1.09 N ATOM 372 CZ ARG A 86 4.239 0.233 10.257 1.00 1.46 C ATOM 373 NH1 ARG A 86 5.447 0.629 10.651 1.00 1.35 N ATOM 374 NH2 ARG A 86 3.530 -0.579 11.036 1.00 2.37 N ATOM 0 H ARG A 86 2.100 1.843 4.852 1.00 0.20 H new ATOM 0 HA ARG A 86 3.765 4.144 5.064 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.533 1.224 5.343 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.423 2.605 5.952 1.00 0.24 H new ATOM 0 HG2 ARG A 86 3.423 3.120 7.438 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.739 1.587 6.933 1.00 0.41 H new ATOM 0 HD2 ARG A 86 5.203 0.715 7.595 1.00 0.53 H new ATOM 0 HD3 ARG A 86 5.153 2.131 8.626 1.00 0.53 H new ATOM 0 HE ARG A 86 2.769 0.456 8.875 1.00 1.09 H new ATOM 0 HH11 ARG A 86 5.995 1.257 10.063 1.00 1.35 H new ATOM 0 HH12 ARG A 86 5.825 0.304 11.541 1.00 1.35 H new ATOM 0 HH21 ARG A 86 2.600 -0.882 10.745 1.00 2.37 H new ATOM 0 HH22 ARG A 86 3.916 -0.899 11.924 1.00 2.37 H new ATOM 388 N ALA A 87 4.423 1.831 2.771 1.00 0.16 N ATOM 389 CA ALA A 87 5.099 1.552 1.510 1.00 0.19 C ATOM 390 C ALA A 87 4.683 2.550 0.438 1.00 0.16 C ATOM 391 O ALA A 87 5.487 2.952 -0.400 1.00 0.19 O ATOM 392 CB ALA A 87 4.789 0.134 1.068 1.00 0.25 C ATOM 0 H ALA A 87 3.852 1.060 3.117 1.00 0.16 H new ATOM 0 HA ALA A 87 6.174 1.652 1.659 1.00 0.19 H new ATOM 0 HB1 ALA A 87 5.295 -0.072 0.125 1.00 0.25 H new ATOM 0 HB2 ALA A 87 5.135 -0.568 1.827 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.713 0.022 0.934 1.00 0.25 H new ATOM 398 N LEU A 88 3.421 2.946 0.489 1.00 0.14 N ATOM 399 CA LEU A 88 2.875 3.939 -0.423 1.00 0.14 C ATOM 400 C LEU A 88 3.630 5.258 -0.320 1.00 0.15 C ATOM 401 O LEU A 88 4.190 5.736 -1.302 1.00 0.18 O ATOM 402 CB LEU A 88 1.394 4.160 -0.116 1.00 0.17 C ATOM 403 CG LEU A 88 0.412 3.364 -0.977 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.352 3.950 -2.377 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.799 1.895 -1.049 1.00 0.18 C ATOM 0 H LEU A 88 2.746 2.588 1.164 1.00 0.14 H new ATOM 0 HA LEU A 88 2.986 3.566 -1.441 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.217 3.909 0.930 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.172 5.221 -0.231 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.571 3.432 -0.511 1.00 0.19 H new ATOM 0 HD11 LEU A 88 -0.350 3.376 -2.982 1.00 0.25 H new ATOM 0 HD12 LEU A 88 0.021 4.987 -2.323 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.342 3.908 -2.832 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.080 1.359 -1.669 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.794 1.802 -1.485 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.801 1.470 -0.045 1.00 0.18 H new ATOM 417 N GLN A 89 3.644 5.831 0.879 1.00 0.17 N ATOM 418 CA GLN A 89 4.332 7.092 1.130 1.00 0.21 C ATOM 419 C GLN A 89 5.792 7.034 0.680 1.00 0.20 C ATOM 420 O GLN A 89 6.279 7.945 0.016 1.00 0.27 O ATOM 421 CB GLN A 89 4.261 7.431 2.618 1.00 0.28 C ATOM 422 CG GLN A 89 2.843 7.606 3.129 1.00 0.83 C ATOM 423 CD GLN A 89 2.777 7.755 4.635 1.00 1.19 C ATOM 424 OE1 GLN A 89 2.817 8.862 5.167 1.00 1.95 O ATOM 425 NE2 GLN A 89 2.678 6.636 5.330 1.00 1.51 N ATOM 0 H GLN A 89 3.182 5.438 1.699 1.00 0.17 H new ATOM 0 HA GLN A 89 3.834 7.869 0.551 1.00 0.21 H new ATOM 0 HB2 GLN A 89 4.749 6.640 3.187 1.00 0.28 H new ATOM 0 HB3 GLN A 89 4.821 8.348 2.801 1.00 0.28 H new ATOM 0 HG2 GLN A 89 2.399 8.485 2.662 1.00 0.83 H new ATOM 0 HG3 GLN A 89 2.244 6.747 2.827 1.00 0.83 H new ATOM 0 HE21 GLN A 89 2.648 5.737 4.848 1.00 1.51 H new ATOM 0 HE22 GLN A 89 2.632 6.671 6.348 1.00 1.51 H new ATOM 434 N ALA A 90 6.471 5.941 1.011 1.00 0.18 N ATOM 435 CA ALA A 90 7.893 5.807 0.727 1.00 0.22 C ATOM 436 C ALA A 90 8.169 5.645 -0.770 1.00 0.23 C ATOM 437 O ALA A 90 9.294 5.841 -1.223 1.00 0.36 O ATOM 438 CB ALA A 90 8.467 4.632 1.500 1.00 0.28 C ATOM 0 H ALA A 90 6.057 5.134 1.477 1.00 0.18 H new ATOM 0 HA ALA A 90 8.382 6.727 1.047 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.531 4.538 1.282 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.328 4.797 2.569 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.954 3.717 1.205 1.00 0.28 H new ATOM 444 N THR A 91 7.147 5.284 -1.533 1.00 0.20 N ATOM 445 CA THR A 91 7.302 5.109 -2.971 1.00 0.22 C ATOM 446 C THR A 91 6.681 6.274 -3.735 1.00 0.25 C ATOM 447 O THR A 91 6.630 6.267 -4.966 1.00 0.50 O ATOM 448 CB THR A 91 6.670 3.788 -3.449 1.00 0.27 C ATOM 449 OG1 THR A 91 5.317 3.698 -2.984 1.00 0.30 O ATOM 450 CG2 THR A 91 7.466 2.595 -2.941 1.00 0.32 C ATOM 0 H THR A 91 6.205 5.107 -1.183 1.00 0.20 H new ATOM 0 HA THR A 91 8.372 5.078 -3.175 1.00 0.22 H new ATOM 0 HB THR A 91 6.682 3.776 -4.539 1.00 0.27 H new ATOM 0 HG1 THR A 91 5.313 3.458 -2.034 1.00 0.30 H new ATOM 0 HG21 THR A 91 7.002 1.673 -3.290 1.00 0.32 H new ATOM 0 HG22 THR A 91 8.487 2.652 -3.317 1.00 0.32 H new ATOM 0 HG23 THR A 91 7.480 2.604 -1.851 1.00 0.32 H new ATOM 458 N GLY A 92 6.213 7.276 -2.999 1.00 0.25 N ATOM 459 CA GLY A 92 5.591 8.428 -3.623 1.00 0.26 C ATOM 460 C GLY A 92 4.190 8.135 -4.124 1.00 0.29 C ATOM 461 O GLY A 92 3.690 8.811 -5.021 1.00 0.60 O ATOM 0 H GLY A 92 6.254 7.311 -1.980 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.552 9.248 -2.906 1.00 0.26 H new ATOM 0 HA3 GLY A 92 6.208 8.762 -4.457 1.00 0.26 H new ATOM 465 N GLY A 93 3.557 7.127 -3.539 1.00 0.19 N ATOM 466 CA GLY A 93 2.204 6.776 -3.917 1.00 0.20 C ATOM 467 C GLY A 93 2.154 5.841 -5.105 1.00 0.22 C ATOM 468 O GLY A 93 1.467 6.115 -6.090 1.00 0.37 O ATOM 0 H GLY A 93 3.960 6.544 -2.806 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.704 6.307 -3.069 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.649 7.685 -4.151 1.00 0.20 H new ATOM 472 N ASP A 94 2.876 4.731 -5.017 1.00 0.16 N ATOM 473 CA ASP A 94 2.883 3.742 -6.080 1.00 0.20 C ATOM 474 C ASP A 94 2.628 2.370 -5.488 1.00 0.19 C ATOM 475 O ASP A 94 3.300 1.950 -4.550 1.00 0.26 O ATOM 476 CB ASP A 94 4.217 3.746 -6.825 1.00 0.24 C ATOM 477 CG ASP A 94 4.144 2.970 -8.125 1.00 0.33 C ATOM 478 OD1 ASP A 94 4.156 1.724 -8.074 1.00 0.29 O ATOM 479 OD2 ASP A 94 4.084 3.594 -9.206 1.00 0.56 O ATOM 0 H ASP A 94 3.464 4.496 -4.218 1.00 0.16 H new ATOM 0 HA ASP A 94 2.097 3.991 -6.793 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.513 4.774 -7.033 1.00 0.24 H new ATOM 0 HB3 ASP A 94 4.989 3.314 -6.188 1.00 0.24 H new ATOM 484 N ILE A 95 1.644 1.683 -6.041 1.00 0.19 N ATOM 485 CA ILE A 95 1.211 0.396 -5.529 1.00 0.21 C ATOM 486 C ILE A 95 2.192 -0.710 -5.866 1.00 0.21 C ATOM 487 O ILE A 95 2.647 -1.434 -4.986 1.00 0.22 O ATOM 488 CB ILE A 95 -0.183 0.043 -6.080 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.232 0.849 -5.330 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.469 -1.454 -5.974 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.378 0.418 -3.889 1.00 0.29 C ATOM 0 H ILE A 95 1.123 2.002 -6.858 1.00 0.19 H new ATOM 0 HA ILE A 95 1.164 0.480 -4.443 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.215 0.297 -7.140 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.965 1.905 -5.364 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.193 0.746 -5.835 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.462 -1.664 -6.373 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.276 -2.008 -6.545 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.426 -1.760 -4.929 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.140 1.027 -3.402 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.673 -0.631 -3.851 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.427 0.546 -3.373 1.00 0.29 H new ATOM 503 N GLN A 96 2.520 -0.835 -7.132 1.00 0.21 N ATOM 504 CA GLN A 96 3.381 -1.923 -7.572 1.00 0.25 C ATOM 505 C GLN A 96 4.776 -1.795 -6.966 1.00 0.19 C ATOM 506 O GLN A 96 5.410 -2.799 -6.637 1.00 0.23 O ATOM 507 CB GLN A 96 3.449 -1.988 -9.094 1.00 0.36 C ATOM 508 CG GLN A 96 2.097 -2.238 -9.743 1.00 0.45 C ATOM 509 CD GLN A 96 2.212 -2.765 -11.160 1.00 1.22 C ATOM 510 OE1 GLN A 96 1.379 -2.463 -12.018 1.00 1.89 O ATOM 511 NE2 GLN A 96 3.213 -3.600 -11.406 1.00 2.05 N ATOM 0 H GLN A 96 2.210 -0.206 -7.873 1.00 0.21 H new ATOM 0 HA GLN A 96 2.946 -2.858 -7.218 1.00 0.25 H new ATOM 0 HB2 GLN A 96 3.860 -1.052 -9.473 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.138 -2.780 -9.387 1.00 0.36 H new ATOM 0 HG2 GLN A 96 1.536 -2.952 -9.140 1.00 0.45 H new ATOM 0 HG3 GLN A 96 1.526 -1.310 -9.751 1.00 0.45 H new ATOM 0 HE21 GLN A 96 3.882 -3.825 -10.670 1.00 2.05 H new ATOM 0 HE22 GLN A 96 3.314 -4.017 -12.331 1.00 2.05 H new ATOM 520 N ALA A 97 5.240 -0.561 -6.793 1.00 0.19 N ATOM 521 CA ALA A 97 6.507 -0.316 -6.113 1.00 0.16 C ATOM 522 C ALA A 97 6.377 -0.600 -4.619 1.00 0.14 C ATOM 523 O ALA A 97 7.335 -1.019 -3.963 1.00 0.15 O ATOM 524 CB ALA A 97 6.975 1.112 -6.346 1.00 0.19 C ATOM 0 H ALA A 97 4.760 0.281 -7.112 1.00 0.19 H new ATOM 0 HA ALA A 97 7.254 -0.992 -6.529 1.00 0.16 H new ATOM 0 HB1 ALA A 97 7.922 1.273 -5.830 1.00 0.19 H new ATOM 0 HB2 ALA A 97 7.111 1.281 -7.414 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.229 1.807 -5.961 1.00 0.19 H new ATOM 530 N ALA A 98 5.179 -0.382 -4.085 1.00 0.15 N ATOM 531 CA ALA A 98 4.905 -0.666 -2.686 1.00 0.16 C ATOM 532 C ALA A 98 5.079 -2.152 -2.400 1.00 0.18 C ATOM 533 O ALA A 98 5.709 -2.517 -1.418 1.00 0.24 O ATOM 534 CB ALA A 98 3.505 -0.210 -2.298 1.00 0.22 C ATOM 0 H ALA A 98 4.384 -0.009 -4.603 1.00 0.15 H new ATOM 0 HA ALA A 98 5.621 -0.108 -2.083 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.327 -0.435 -1.246 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.414 0.864 -2.460 1.00 0.22 H new ATOM 0 HB3 ALA A 98 2.770 -0.732 -2.910 1.00 0.22 H new ATOM 540 N LEU A 99 4.541 -3.003 -3.278 1.00 0.22 N ATOM 541 CA LEU A 99 4.673 -4.455 -3.147 1.00 0.28 C ATOM 542 C LEU A 99 6.137 -4.889 -3.045 1.00 0.27 C ATOM 543 O LEU A 99 6.443 -5.956 -2.513 1.00 0.36 O ATOM 544 CB LEU A 99 4.018 -5.148 -4.342 1.00 0.35 C ATOM 545 CG LEU A 99 2.508 -5.380 -4.245 1.00 0.74 C ATOM 546 CD1 LEU A 99 2.194 -6.415 -3.177 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.759 -4.089 -3.962 1.00 1.21 C ATOM 0 H LEU A 99 4.005 -2.707 -4.094 1.00 0.22 H new ATOM 0 HA LEU A 99 4.171 -4.747 -2.225 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.217 -4.554 -5.234 1.00 0.35 H new ATOM 0 HB3 LEU A 99 4.504 -6.113 -4.487 1.00 0.35 H new ATOM 0 HG LEU A 99 2.172 -5.755 -5.212 1.00 0.74 H new ATOM 0 HD11 LEU A 99 1.116 -6.566 -3.123 1.00 1.61 H new ATOM 0 HD12 LEU A 99 2.681 -7.357 -3.429 1.00 1.61 H new ATOM 0 HD13 LEU A 99 2.560 -6.065 -2.212 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.690 -4.294 -3.900 1.00 1.21 H new ATOM 0 HD22 LEU A 99 2.103 -3.669 -3.017 1.00 1.21 H new ATOM 0 HD23 LEU A 99 1.946 -3.376 -4.765 1.00 1.21 H new ATOM 559 N GLU A 100 7.034 -4.038 -3.518 1.00 0.24 N ATOM 560 CA GLU A 100 8.455 -4.335 -3.504 1.00 0.28 C ATOM 561 C GLU A 100 8.985 -4.030 -2.126 1.00 0.32 C ATOM 562 O GLU A 100 9.659 -4.847 -1.498 1.00 0.40 O ATOM 563 CB GLU A 100 9.200 -3.484 -4.534 1.00 0.29 C ATOM 564 CG GLU A 100 8.842 -3.803 -5.977 1.00 0.35 C ATOM 565 CD GLU A 100 9.236 -5.206 -6.383 1.00 1.21 C ATOM 566 OE1 GLU A 100 10.450 -5.480 -6.474 1.00 1.22 O ATOM 567 OE2 GLU A 100 8.337 -6.033 -6.638 1.00 2.20 O ATOM 0 H GLU A 100 6.799 -3.130 -3.919 1.00 0.24 H new ATOM 0 HA GLU A 100 8.608 -5.384 -3.756 1.00 0.28 H new ATOM 0 HB2 GLU A 100 8.988 -2.432 -4.342 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.272 -3.623 -4.397 1.00 0.29 H new ATOM 0 HG2 GLU A 100 7.768 -3.678 -6.116 1.00 0.35 H new ATOM 0 HG3 GLU A 100 9.335 -3.087 -6.635 1.00 0.35 H new ATOM 574 N LEU A 101 8.637 -2.844 -1.659 1.00 0.31 N ATOM 575 CA LEU A 101 9.009 -2.398 -0.337 1.00 0.35 C ATOM 576 C LEU A 101 8.397 -3.313 0.711 1.00 0.39 C ATOM 577 O LEU A 101 9.064 -3.737 1.646 1.00 0.50 O ATOM 578 CB LEU A 101 8.527 -0.967 -0.122 1.00 0.37 C ATOM 579 CG LEU A 101 9.406 -0.136 0.795 1.00 0.74 C ATOM 580 CD1 LEU A 101 10.771 0.051 0.162 1.00 1.41 C ATOM 581 CD2 LEU A 101 8.756 1.203 1.080 1.00 1.16 C ATOM 0 H LEU A 101 8.089 -2.166 -2.189 1.00 0.31 H new ATOM 0 HA LEU A 101 10.094 -2.428 -0.242 1.00 0.35 H new ATOM 0 HB2 LEU A 101 8.462 -0.470 -1.090 1.00 0.37 H new ATOM 0 HB3 LEU A 101 7.518 -0.995 0.290 1.00 0.37 H new ATOM 0 HG LEU A 101 9.529 -0.659 1.744 1.00 0.74 H new ATOM 0 HD11 LEU A 101 11.400 0.648 0.823 1.00 1.41 H new ATOM 0 HD12 LEU A 101 11.234 -0.923 0.002 1.00 1.41 H new ATOM 0 HD13 LEU A 101 10.662 0.562 -0.794 1.00 1.41 H new ATOM 0 HD21 LEU A 101 9.399 1.787 1.739 1.00 1.16 H new ATOM 0 HD22 LEU A 101 8.609 1.743 0.144 1.00 1.16 H new ATOM 0 HD23 LEU A 101 7.791 1.044 1.562 1.00 1.16 H new ATOM 593 N ILE A 102 7.126 -3.631 0.519 1.00 0.35 N ATOM 594 CA ILE A 102 6.399 -4.480 1.441 1.00 0.41 C ATOM 595 C ILE A 102 7.078 -5.829 1.587 1.00 0.49 C ATOM 596 O ILE A 102 7.412 -6.259 2.691 1.00 0.54 O ATOM 597 CB ILE A 102 4.944 -4.703 0.985 1.00 0.40 C ATOM 598 CG1 ILE A 102 4.188 -3.378 0.980 1.00 0.34 C ATOM 599 CG2 ILE A 102 4.244 -5.715 1.888 1.00 0.49 C ATOM 600 CD1 ILE A 102 2.869 -3.435 0.246 1.00 0.36 C ATOM 0 H ILE A 102 6.575 -3.308 -0.276 1.00 0.35 H new ATOM 0 HA ILE A 102 6.393 -3.965 2.402 1.00 0.41 H new ATOM 0 HB ILE A 102 4.955 -5.104 -0.028 1.00 0.40 H new ATOM 0 HG12 ILE A 102 4.008 -3.069 2.010 1.00 0.34 H new ATOM 0 HG13 ILE A 102 4.816 -2.613 0.523 1.00 0.34 H new ATOM 0 HG21 ILE A 102 3.218 -5.857 1.548 1.00 0.49 H new ATOM 0 HG22 ILE A 102 4.775 -6.666 1.848 1.00 0.49 H new ATOM 0 HG23 ILE A 102 4.238 -5.345 2.913 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.389 -2.457 0.284 1.00 0.36 H new ATOM 0 HD12 ILE A 102 3.043 -3.713 -0.793 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.222 -4.176 0.717 1.00 0.36 H new ATOM 612 N PHE A 103 7.279 -6.480 0.456 1.00 0.54 N ATOM 613 CA PHE A 103 7.832 -7.825 0.438 1.00 0.67 C ATOM 614 C PHE A 103 9.317 -7.853 0.815 1.00 0.69 C ATOM 615 O PHE A 103 9.717 -8.609 1.701 1.00 0.80 O ATOM 616 CB PHE A 103 7.633 -8.464 -0.940 1.00 0.82 C ATOM 617 CG PHE A 103 7.967 -9.927 -0.982 1.00 1.35 C ATOM 618 CD1 PHE A 103 7.049 -10.877 -0.564 1.00 1.43 C ATOM 619 CD2 PHE A 103 9.202 -10.352 -1.443 1.00 2.00 C ATOM 620 CE1 PHE A 103 7.354 -12.221 -0.610 1.00 1.97 C ATOM 621 CE2 PHE A 103 9.513 -11.697 -1.491 1.00 2.61 C ATOM 622 CZ PHE A 103 8.581 -12.635 -1.046 1.00 2.55 C ATOM 0 H PHE A 103 7.067 -6.099 -0.466 1.00 0.54 H new ATOM 0 HA PHE A 103 7.293 -8.400 1.191 1.00 0.67 H new ATOM 0 HB2 PHE A 103 6.596 -8.328 -1.247 1.00 0.82 H new ATOM 0 HB3 PHE A 103 8.252 -7.938 -1.667 1.00 0.82 H new ATOM 0 HD1 PHE A 103 6.083 -10.561 -0.198 1.00 1.43 H new ATOM 0 HD2 PHE A 103 9.930 -9.624 -1.769 1.00 2.00 H new ATOM 0 HE1 PHE A 103 6.620 -12.950 -0.300 1.00 1.97 H new ATOM 0 HE2 PHE A 103 10.471 -12.020 -1.870 1.00 2.61 H new ATOM 0 HZ PHE A 103 8.829 -13.686 -1.046 1.00 2.55 H new ATOM 632 N ALA A 104 10.138 -7.034 0.162 1.00 0.78 N ATOM 633 CA ALA A 104 11.588 -7.180 0.289 1.00 0.92 C ATOM 634 C ALA A 104 12.305 -5.879 0.642 1.00 1.48 C ATOM 635 O ALA A 104 13.472 -5.897 1.034 1.00 1.80 O ATOM 636 CB ALA A 104 12.157 -7.748 -0.999 1.00 1.54 C ATOM 0 H ALA A 104 9.834 -6.276 -0.449 1.00 0.78 H new ATOM 0 HA ALA A 104 11.762 -7.863 1.121 1.00 0.92 H new ATOM 0 HB1 ALA A 104 13.237 -7.856 -0.903 1.00 1.54 H new ATOM 0 HB2 ALA A 104 11.711 -8.723 -1.195 1.00 1.54 H new ATOM 0 HB3 ALA A 104 11.932 -7.073 -1.825 1.00 1.54 H new ATOM 642 N GLY A 105 11.623 -4.758 0.498 1.00 1.85 N ATOM 643 CA GLY A 105 12.250 -3.480 0.776 1.00 2.70 C ATOM 644 C GLY A 105 12.271 -3.149 2.256 1.00 2.11 C ATOM 645 O GLY A 105 13.106 -2.368 2.715 1.00 2.71 O ATOM 0 H GLY A 105 10.650 -4.705 0.195 1.00 1.85 H new ATOM 0 HA2 GLY A 105 13.271 -3.490 0.396 1.00 2.70 H new ATOM 0 HA3 GLY A 105 11.718 -2.694 0.239 1.00 2.70 H new ATOM 649 N GLY A 106 11.358 -3.753 3.005 1.00 1.17 N ATOM 650 CA GLY A 106 11.222 -3.443 4.414 1.00 1.09 C ATOM 651 C GLY A 106 10.676 -2.045 4.628 1.00 1.46 C ATOM 652 O GLY A 106 9.525 -1.760 4.295 1.00 2.04 O ATOM 0 H GLY A 106 10.706 -4.456 2.659 1.00 1.17 H new ATOM 0 HA2 GLY A 106 10.559 -4.169 4.884 1.00 1.09 H new ATOM 0 HA3 GLY A 106 12.192 -3.534 4.902 1.00 1.09 H new ATOM 656 N ALA A 107 11.515 -1.168 5.161 1.00 1.87 N ATOM 657 CA ALA A 107 11.140 0.217 5.389 1.00 2.61 C ATOM 658 C ALA A 107 12.374 1.107 5.356 1.00 3.35 C ATOM 659 O ALA A 107 13.404 0.770 5.942 1.00 3.92 O ATOM 660 CB ALA A 107 10.413 0.365 6.720 1.00 3.42 C ATOM 0 H ALA A 107 12.468 -1.396 5.445 1.00 1.87 H new ATOM 0 HA ALA A 107 10.462 0.528 4.594 1.00 2.61 H new ATOM 0 HB1 ALA A 107 10.141 1.410 6.872 1.00 3.42 H new ATOM 0 HB2 ALA A 107 9.511 -0.247 6.712 1.00 3.42 H new ATOM 0 HB3 ALA A 107 11.066 0.039 7.530 1.00 3.42 H new ATOM 666 N PRO A 108 12.298 2.237 4.644 1.00 3.64 N ATOM 667 CA PRO A 108 13.384 3.217 4.586 1.00 4.62 C ATOM 668 C PRO A 108 13.554 3.944 5.912 1.00 5.27 C ATOM 669 O PRO A 108 12.785 4.889 6.175 1.00 5.78 O ATOM 670 CB PRO A 108 12.943 4.197 3.486 1.00 4.83 C ATOM 671 CG PRO A 108 11.796 3.535 2.799 1.00 4.05 C ATOM 672 CD PRO A 108 11.155 2.652 3.827 1.00 3.34 C ATOM 673 OXT PRO A 108 14.442 3.557 6.699 1.00 5.53 O ATOM 0 HA PRO A 108 14.347 2.749 4.381 1.00 4.62 H new ATOM 0 HB2 PRO A 108 12.646 5.156 3.911 1.00 4.83 H new ATOM 0 HB3 PRO A 108 13.757 4.396 2.788 1.00 4.83 H new ATOM 0 HG2 PRO A 108 11.088 4.273 2.422 1.00 4.05 H new ATOM 0 HG3 PRO A 108 12.137 2.953 1.942 1.00 4.05 H new ATOM 0 HD2 PRO A 108 10.409 3.188 4.414 1.00 3.34 H new ATOM 0 HD3 PRO A 108 10.650 1.800 3.372 1.00 3.34 H new TER 681 PRO A 108