USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=4 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 27:sc= 0.254 USER MOD Single : A 65 GLN : amide:sc= -0.822 K(o=-0.82,f=-0.063) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 GLN : amide:sc= -3.15 K(o=-3.1,f=-0.058) USER MOD Single : A 71 GLN : amide:sc= -0.188 K(o=-0.19,f=-3!) USER MOD Single : A 72 GLN : amide:sc= -0.778 K(o=-0.78,f=-0.13) USER MOD Single : A 76 MET CE :methyl 160:sc= -0.119 (180deg=-0.59) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot -170:sc= -0.197 USER MOD Single : A 89 GLN : amide:sc= -0.183 K(o=-0.18,f=-2.9!) USER MOD Single : A 91 THR OG1 : rot -84:sc= 1.2 USER MOD Single : A 96 GLN : amide:sc= -1.28! K(o=-1.3!,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -10.406 10.449 3.331 1.00 5.47 N ATOM 2 CA GLY A 63 -9.949 9.060 3.573 1.00 4.70 C ATOM 3 C GLY A 63 -8.500 9.006 3.999 1.00 3.99 C ATOM 4 O GLY A 63 -8.192 8.706 5.153 1.00 4.42 O ATOM 0 HA2 GLY A 63 -10.570 8.603 4.343 1.00 4.70 H new ATOM 0 HA3 GLY A 63 -10.082 8.471 2.665 1.00 4.70 H new ATOM 8 N SER A 64 -7.609 9.304 3.064 1.00 3.07 N ATOM 9 CA SER A 64 -6.178 9.294 3.319 1.00 2.52 C ATOM 10 C SER A 64 -5.462 9.841 2.090 1.00 1.59 C ATOM 11 O SER A 64 -6.097 10.450 1.230 1.00 2.18 O ATOM 12 CB SER A 64 -5.699 7.870 3.637 1.00 3.08 C ATOM 13 OG SER A 64 -4.350 7.852 4.070 1.00 3.62 O ATOM 0 H SER A 64 -7.859 9.559 2.109 1.00 3.07 H new ATOM 0 HA SER A 64 -5.952 9.920 4.182 1.00 2.52 H new ATOM 0 HB2 SER A 64 -6.334 7.437 4.410 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.804 7.245 2.750 1.00 3.08 H new ATOM 0 HG SER A 64 -4.127 8.713 4.483 1.00 3.62 H new ATOM 19 N GLN A 65 -4.164 9.616 1.981 1.00 0.84 N ATOM 20 CA GLN A 65 -3.424 10.098 0.841 1.00 1.24 C ATOM 21 C GLN A 65 -3.435 9.036 -0.241 1.00 1.23 C ATOM 22 O GLN A 65 -3.679 9.320 -1.412 1.00 2.20 O ATOM 23 CB GLN A 65 -2.001 10.467 1.239 1.00 2.00 C ATOM 24 CG GLN A 65 -1.966 11.475 2.369 1.00 2.37 C ATOM 25 CD GLN A 65 -2.628 12.800 2.024 1.00 3.23 C ATOM 26 OE1 GLN A 65 -3.198 13.459 2.892 1.00 3.81 O ATOM 27 NE2 GLN A 65 -2.542 13.213 0.771 1.00 3.73 N ATOM 0 H GLN A 65 -3.608 9.105 2.667 1.00 0.84 H new ATOM 0 HA GLN A 65 -3.896 11.002 0.455 1.00 1.24 H new ATOM 0 HB2 GLN A 65 -1.465 9.567 1.540 1.00 2.00 H new ATOM 0 HB3 GLN A 65 -1.478 10.875 0.374 1.00 2.00 H new ATOM 0 HG2 GLN A 65 -2.461 11.048 3.241 1.00 2.37 H new ATOM 0 HG3 GLN A 65 -0.929 11.659 2.649 1.00 2.37 H new ATOM 0 HE21 GLN A 65 -2.062 12.640 0.077 1.00 3.73 H new ATOM 0 HE22 GLN A 65 -2.956 14.104 0.498 1.00 3.73 H new ATOM 36 N TRP A 66 -3.204 7.793 0.170 1.00 0.32 N ATOM 37 CA TRP A 66 -3.237 6.675 -0.756 1.00 0.17 C ATOM 38 C TRP A 66 -4.210 5.614 -0.278 1.00 0.15 C ATOM 39 O TRP A 66 -3.970 4.425 -0.464 1.00 0.16 O ATOM 40 CB TRP A 66 -1.865 6.033 -0.925 1.00 0.37 C ATOM 41 CG TRP A 66 -0.723 6.929 -0.604 1.00 0.29 C ATOM 42 CD1 TRP A 66 0.089 6.813 0.464 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.267 8.062 -1.346 1.00 0.73 C ATOM 44 NE1 TRP A 66 1.051 7.796 0.441 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.848 8.579 -0.665 1.00 0.47 C ATOM 46 CE3 TRP A 66 -0.690 8.682 -2.518 1.00 1.45 C ATOM 47 CZ2 TRP A 66 1.549 9.690 -1.123 1.00 0.75 C ATOM 48 CZ3 TRP A 66 0.002 9.788 -2.974 1.00 1.79 C ATOM 49 CH2 TRP A 66 1.115 10.280 -2.279 1.00 1.41 C ATOM 0 H TRP A 66 -2.993 7.539 1.135 1.00 0.32 H new ATOM 0 HA TRP A 66 -3.558 7.076 -1.717 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -1.809 5.151 -0.287 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.763 5.689 -1.954 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.002 6.056 1.229 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.791 7.921 1.131 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -1.544 8.305 -3.062 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 2.404 10.073 -0.586 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 -0.320 10.281 -3.880 1.00 1.79 H new ATOM 0 HH2 TRP A 66 1.641 11.142 -2.663 1.00 1.41 H new ATOM 60 N GLN A 67 -5.299 6.033 0.349 1.00 0.25 N ATOM 61 CA GLN A 67 -6.323 5.082 0.763 1.00 0.32 C ATOM 62 C GLN A 67 -6.886 4.340 -0.455 1.00 0.31 C ATOM 63 O GLN A 67 -7.081 3.127 -0.398 1.00 0.34 O ATOM 64 CB GLN A 67 -7.442 5.759 1.543 1.00 0.42 C ATOM 65 CG GLN A 67 -8.364 4.766 2.226 1.00 0.77 C ATOM 66 CD GLN A 67 -9.478 5.442 2.993 1.00 1.15 C ATOM 67 OE1 GLN A 67 -9.337 5.753 4.175 1.00 1.69 O ATOM 68 NE2 GLN A 67 -10.594 5.673 2.326 1.00 1.75 N ATOM 0 H GLN A 67 -5.496 7.007 0.580 1.00 0.25 H new ATOM 0 HA GLN A 67 -5.852 4.360 1.430 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -7.008 6.421 2.293 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.025 6.383 0.866 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -8.794 4.101 1.477 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -7.783 4.145 2.908 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -10.669 5.399 1.346 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -11.381 6.126 2.790 1.00 1.75 H new ATOM 77 N PRO A 68 -7.155 5.048 -1.581 1.00 0.33 N ATOM 78 CA PRO A 68 -7.472 4.392 -2.853 1.00 0.38 C ATOM 79 C PRO A 68 -6.424 3.353 -3.255 1.00 0.31 C ATOM 80 O PRO A 68 -6.748 2.371 -3.923 1.00 0.34 O ATOM 81 CB PRO A 68 -7.487 5.540 -3.859 1.00 0.48 C ATOM 82 CG PRO A 68 -7.847 6.740 -3.056 1.00 0.49 C ATOM 83 CD PRO A 68 -7.247 6.522 -1.697 1.00 0.37 C ATOM 0 HA PRO A 68 -8.412 3.843 -2.796 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -6.515 5.660 -4.337 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -8.213 5.362 -4.653 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -7.456 7.648 -3.514 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -8.929 6.856 -2.991 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -6.267 6.991 -1.613 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.872 6.946 -0.911 1.00 0.37 H new ATOM 91 N GLN A 69 -5.166 3.552 -2.839 1.00 0.26 N ATOM 92 CA GLN A 69 -4.123 2.588 -3.152 1.00 0.24 C ATOM 93 C GLN A 69 -4.221 1.392 -2.218 1.00 0.23 C ATOM 94 O GLN A 69 -3.982 0.256 -2.628 1.00 0.32 O ATOM 95 CB GLN A 69 -2.733 3.218 -3.072 1.00 0.22 C ATOM 96 CG GLN A 69 -2.255 3.833 -4.380 1.00 0.30 C ATOM 97 CD GLN A 69 -3.048 5.044 -4.833 1.00 0.69 C ATOM 98 OE1 GLN A 69 -3.232 5.259 -6.031 1.00 1.47 O ATOM 99 NE2 GLN A 69 -3.472 5.873 -3.895 1.00 1.45 N ATOM 0 H GLN A 69 -4.858 4.358 -2.296 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.272 2.252 -4.178 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -2.739 3.988 -2.301 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -2.018 2.457 -2.758 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.209 4.120 -4.271 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -2.298 3.074 -5.161 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -3.301 5.661 -2.912 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -3.970 6.724 -4.154 1.00 1.45 H new ATOM 108 N LEU A 70 -4.580 1.652 -0.961 1.00 0.20 N ATOM 109 CA LEU A 70 -4.878 0.574 -0.021 1.00 0.25 C ATOM 110 C LEU A 70 -5.948 -0.311 -0.616 1.00 0.25 C ATOM 111 O LEU A 70 -5.839 -1.532 -0.607 1.00 0.28 O ATOM 112 CB LEU A 70 -5.398 1.107 1.318 1.00 0.29 C ATOM 113 CG LEU A 70 -4.623 2.260 1.926 1.00 0.30 C ATOM 114 CD1 LEU A 70 -5.080 2.513 3.353 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.133 1.994 1.877 1.00 0.35 C ATOM 0 H LEU A 70 -4.671 2.591 -0.573 1.00 0.20 H new ATOM 0 HA LEU A 70 -3.953 0.026 0.158 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.432 1.423 1.183 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.407 0.285 2.034 1.00 0.29 H new ATOM 0 HG LEU A 70 -4.823 3.155 1.337 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -4.514 3.344 3.775 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -6.142 2.759 3.357 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -4.913 1.618 3.953 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -2.599 2.835 2.319 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -2.907 1.086 2.436 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -2.820 1.869 0.841 1.00 0.35 H new ATOM 127 N GLN A 71 -6.976 0.335 -1.152 1.00 0.26 N ATOM 128 CA GLN A 71 -8.125 -0.354 -1.718 1.00 0.28 C ATOM 129 C GLN A 71 -7.741 -1.299 -2.851 1.00 0.23 C ATOM 130 O GLN A 71 -8.487 -2.221 -3.154 1.00 0.23 O ATOM 131 CB GLN A 71 -9.159 0.652 -2.214 1.00 0.35 C ATOM 132 CG GLN A 71 -10.000 1.262 -1.106 1.00 1.25 C ATOM 133 CD GLN A 71 -10.880 0.232 -0.422 1.00 1.82 C ATOM 134 OE1 GLN A 71 -10.490 -0.380 0.572 1.00 2.46 O ATOM 135 NE2 GLN A 71 -12.067 0.020 -0.964 1.00 2.48 N ATOM 0 H GLN A 71 -7.035 1.352 -1.206 1.00 0.26 H new ATOM 0 HA GLN A 71 -8.554 -0.958 -0.918 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -8.647 1.451 -2.751 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -9.818 0.159 -2.929 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -9.345 1.725 -0.368 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -10.624 2.054 -1.520 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -12.353 0.548 -1.788 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -12.697 -0.672 -0.558 1.00 2.48 H new ATOM 144 N GLN A 72 -6.587 -1.082 -3.477 1.00 0.25 N ATOM 145 CA GLN A 72 -6.120 -1.977 -4.508 1.00 0.27 C ATOM 146 C GLN A 72 -5.696 -3.296 -3.879 1.00 0.29 C ATOM 147 O GLN A 72 -6.094 -4.371 -4.323 1.00 0.42 O ATOM 148 CB GLN A 72 -4.964 -1.316 -5.254 1.00 0.33 C ATOM 149 CG GLN A 72 -4.014 -2.279 -5.927 1.00 1.05 C ATOM 150 CD GLN A 72 -4.679 -3.204 -6.939 1.00 1.27 C ATOM 151 OE1 GLN A 72 -4.213 -4.320 -7.167 1.00 2.02 O ATOM 152 NE2 GLN A 72 -5.765 -2.756 -7.550 1.00 1.32 N ATOM 0 H GLN A 72 -5.967 -0.295 -3.283 1.00 0.25 H new ATOM 0 HA GLN A 72 -6.916 -2.185 -5.222 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -5.373 -0.644 -6.008 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.400 -0.702 -4.552 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -3.232 -1.710 -6.430 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -3.526 -2.884 -5.163 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -6.123 -1.825 -7.336 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -6.243 -3.342 -8.235 1.00 1.32 H new ATOM 161 N LEU A 73 -4.922 -3.202 -2.814 1.00 0.23 N ATOM 162 CA LEU A 73 -4.450 -4.385 -2.121 1.00 0.28 C ATOM 163 C LEU A 73 -5.586 -5.001 -1.313 1.00 0.28 C ATOM 164 O LEU A 73 -5.691 -6.220 -1.197 1.00 0.31 O ATOM 165 CB LEU A 73 -3.267 -4.037 -1.218 1.00 0.38 C ATOM 166 CG LEU A 73 -2.131 -3.276 -1.909 1.00 0.44 C ATOM 167 CD1 LEU A 73 -0.914 -3.188 -1.005 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.772 -3.931 -3.233 1.00 0.55 C ATOM 0 H LEU A 73 -4.607 -2.320 -2.411 1.00 0.23 H new ATOM 0 HA LEU A 73 -4.111 -5.115 -2.856 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -3.630 -3.439 -0.382 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -2.865 -4.959 -0.799 1.00 0.38 H new ATOM 0 HG LEU A 73 -2.476 -2.262 -2.113 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -0.120 -2.644 -1.516 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -1.180 -2.665 -0.087 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -0.567 -4.193 -0.763 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -0.963 -3.375 -3.707 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.451 -4.957 -3.056 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.644 -3.931 -3.887 1.00 0.55 H new ATOM 180 N ARG A 74 -6.450 -4.147 -0.778 1.00 0.29 N ATOM 181 CA ARG A 74 -7.626 -4.594 -0.039 1.00 0.36 C ATOM 182 C ARG A 74 -8.623 -5.272 -0.976 1.00 0.35 C ATOM 183 O ARG A 74 -9.443 -6.084 -0.548 1.00 0.43 O ATOM 184 CB ARG A 74 -8.279 -3.417 0.673 1.00 0.42 C ATOM 185 CG ARG A 74 -7.368 -2.792 1.708 1.00 0.48 C ATOM 186 CD ARG A 74 -7.862 -1.422 2.136 1.00 0.55 C ATOM 187 NE ARG A 74 -8.990 -1.511 3.059 1.00 0.95 N ATOM 188 CZ ARG A 74 -9.254 -0.614 4.009 1.00 1.09 C ATOM 189 NH1 ARG A 74 -8.461 0.443 4.174 1.00 1.36 N ATOM 190 NH2 ARG A 74 -10.320 -0.775 4.785 1.00 1.50 N ATOM 0 H ARG A 74 -6.358 -3.133 -0.843 1.00 0.29 H new ATOM 0 HA ARG A 74 -7.310 -5.322 0.708 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.562 -2.663 -0.061 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -9.197 -3.752 1.156 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -7.305 -3.445 2.579 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.361 -2.705 1.301 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.047 -0.875 2.611 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.158 -0.852 1.255 1.00 0.55 H new ATOM 0 HE ARG A 74 -9.616 -2.311 2.971 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -7.647 0.569 3.572 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -8.667 1.127 4.902 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -10.931 -1.581 4.652 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -10.528 -0.092 5.514 1.00 1.50 H new ATOM 204 N ASP A 75 -8.546 -4.921 -2.258 1.00 0.32 N ATOM 205 CA ASP A 75 -9.340 -5.580 -3.290 1.00 0.38 C ATOM 206 C ASP A 75 -8.767 -6.959 -3.565 1.00 0.36 C ATOM 207 O ASP A 75 -9.507 -7.922 -3.760 1.00 0.41 O ATOM 208 CB ASP A 75 -9.350 -4.756 -4.581 1.00 0.45 C ATOM 209 CG ASP A 75 -10.237 -5.351 -5.658 1.00 0.66 C ATOM 210 OD1 ASP A 75 -9.764 -6.211 -6.428 1.00 0.75 O ATOM 211 OD2 ASP A 75 -11.418 -4.948 -5.753 1.00 0.83 O ATOM 0 H ASP A 75 -7.938 -4.180 -2.607 1.00 0.32 H new ATOM 0 HA ASP A 75 -10.366 -5.671 -2.935 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.689 -3.744 -4.357 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -8.332 -4.674 -4.961 1.00 0.45 H new ATOM 216 N MET A 76 -7.437 -7.047 -3.569 1.00 0.33 N ATOM 217 CA MET A 76 -6.757 -8.326 -3.742 1.00 0.38 C ATOM 218 C MET A 76 -7.070 -9.253 -2.571 1.00 0.46 C ATOM 219 O MET A 76 -7.235 -10.459 -2.747 1.00 0.65 O ATOM 220 CB MET A 76 -5.239 -8.128 -3.841 1.00 0.46 C ATOM 221 CG MET A 76 -4.800 -7.271 -5.017 1.00 0.97 C ATOM 222 SD MET A 76 -3.009 -7.050 -5.086 1.00 0.79 S ATOM 223 CE MET A 76 -2.465 -8.739 -5.340 1.00 1.44 C ATOM 0 H MET A 76 -6.812 -6.249 -3.455 1.00 0.33 H new ATOM 0 HA MET A 76 -7.116 -8.775 -4.668 1.00 0.38 H new ATOM 0 HB2 MET A 76 -4.882 -7.670 -2.918 1.00 0.46 H new ATOM 0 HB3 MET A 76 -4.760 -9.104 -3.918 1.00 0.46 H new ATOM 0 HG2 MET A 76 -5.141 -7.731 -5.944 1.00 0.97 H new ATOM 0 HG3 MET A 76 -5.280 -6.295 -4.950 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.455 -8.738 -5.750 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.469 -9.270 -4.388 1.00 1.44 H new ATOM 0 HE3 MET A 76 -3.139 -9.238 -6.036 1.00 1.44 H new ATOM 233 N GLY A 77 -7.159 -8.671 -1.381 1.00 0.40 N ATOM 234 CA GLY A 77 -7.427 -9.447 -0.184 1.00 0.49 C ATOM 235 C GLY A 77 -6.412 -9.169 0.907 1.00 0.43 C ATOM 236 O GLY A 77 -6.392 -9.843 1.938 1.00 0.55 O ATOM 0 H GLY A 77 -7.050 -7.669 -1.223 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -8.427 -9.216 0.183 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -7.415 -10.509 -0.429 1.00 0.49 H new ATOM 240 N ILE A 78 -5.562 -8.181 0.670 1.00 0.32 N ATOM 241 CA ILE A 78 -4.526 -7.796 1.614 1.00 0.29 C ATOM 242 C ILE A 78 -5.132 -6.969 2.745 1.00 0.30 C ATOM 243 O ILE A 78 -5.698 -5.900 2.513 1.00 0.43 O ATOM 244 CB ILE A 78 -3.399 -6.993 0.905 1.00 0.33 C ATOM 245 CG1 ILE A 78 -2.467 -7.901 0.080 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.573 -6.204 1.915 1.00 0.47 C ATOM 247 CD1 ILE A 78 -3.110 -9.134 -0.517 1.00 0.50 C ATOM 0 H ILE A 78 -5.572 -7.623 -0.184 1.00 0.32 H new ATOM 0 HA ILE A 78 -4.086 -8.702 2.030 1.00 0.29 H new ATOM 0 HB ILE A 78 -3.894 -6.303 0.221 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -2.038 -7.310 -0.729 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -1.641 -8.217 0.717 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.792 -5.651 1.393 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -3.219 -5.505 2.447 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -2.117 -6.891 2.628 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -2.364 -9.699 -1.076 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -3.514 -9.757 0.281 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -3.916 -8.836 -1.187 1.00 0.50 H new ATOM 259 N GLN A 79 -5.024 -7.481 3.960 1.00 0.31 N ATOM 260 CA GLN A 79 -5.585 -6.820 5.134 1.00 0.43 C ATOM 261 C GLN A 79 -4.599 -5.805 5.721 1.00 0.34 C ATOM 262 O GLN A 79 -4.960 -4.973 6.555 1.00 0.42 O ATOM 263 CB GLN A 79 -5.951 -7.875 6.183 1.00 0.64 C ATOM 264 CG GLN A 79 -6.598 -7.314 7.436 1.00 1.08 C ATOM 265 CD GLN A 79 -6.805 -8.374 8.498 1.00 1.99 C ATOM 266 OE1 GLN A 79 -5.926 -8.621 9.321 1.00 2.78 O ATOM 267 NE2 GLN A 79 -7.971 -9.000 8.498 1.00 2.43 N ATOM 0 H GLN A 79 -4.549 -8.360 4.163 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.481 -6.276 4.835 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -6.629 -8.599 5.731 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -5.049 -8.417 6.466 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -5.974 -6.516 7.839 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -7.559 -6.868 7.178 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -8.675 -8.767 7.798 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -8.165 -9.716 9.198 1.00 2.43 H new ATOM 276 N ASP A 80 -3.353 -5.872 5.273 1.00 0.34 N ATOM 277 CA ASP A 80 -2.308 -4.992 5.779 1.00 0.33 C ATOM 278 C ASP A 80 -2.366 -3.632 5.085 1.00 0.34 C ATOM 279 O ASP A 80 -1.449 -3.253 4.354 1.00 0.37 O ATOM 280 CB ASP A 80 -0.930 -5.631 5.573 1.00 0.45 C ATOM 281 CG ASP A 80 -0.803 -6.990 6.228 1.00 0.60 C ATOM 282 OD1 ASP A 80 -0.748 -7.052 7.473 1.00 0.77 O ATOM 283 OD2 ASP A 80 -0.752 -8.005 5.500 1.00 0.76 O ATOM 0 H ASP A 80 -3.040 -6.529 4.558 1.00 0.34 H new ATOM 0 HA ASP A 80 -2.472 -4.843 6.846 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.738 -5.730 4.505 1.00 0.45 H new ATOM 0 HB3 ASP A 80 -0.164 -4.967 5.975 1.00 0.45 H new ATOM 288 N ASP A 81 -3.446 -2.899 5.323 1.00 0.41 N ATOM 289 CA ASP A 81 -3.658 -1.606 4.681 1.00 0.52 C ATOM 290 C ASP A 81 -2.787 -0.525 5.320 1.00 0.48 C ATOM 291 O ASP A 81 -2.224 0.315 4.616 1.00 0.53 O ATOM 292 CB ASP A 81 -5.136 -1.203 4.742 1.00 0.72 C ATOM 293 CG ASP A 81 -5.603 -0.862 6.143 1.00 1.09 C ATOM 294 OD1 ASP A 81 -5.602 -1.761 7.010 1.00 1.38 O ATOM 295 OD2 ASP A 81 -5.974 0.303 6.379 1.00 1.68 O ATOM 0 H ASP A 81 -4.193 -3.179 5.959 1.00 0.41 H new ATOM 0 HA ASP A 81 -3.368 -1.704 3.635 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -5.299 -0.343 4.092 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -5.745 -2.018 4.351 1.00 0.72 H new ATOM 300 N GLU A 82 -2.659 -0.562 6.646 1.00 0.44 N ATOM 301 CA GLU A 82 -1.818 0.403 7.352 1.00 0.52 C ATOM 302 C GLU A 82 -0.367 0.210 6.935 1.00 0.40 C ATOM 303 O GLU A 82 0.406 1.161 6.847 1.00 0.52 O ATOM 304 CB GLU A 82 -1.971 0.264 8.873 1.00 0.68 C ATOM 305 CG GLU A 82 -1.532 -1.081 9.433 1.00 1.52 C ATOM 306 CD GLU A 82 -1.625 -1.138 10.946 1.00 2.05 C ATOM 307 OE1 GLU A 82 -0.852 -0.430 11.622 1.00 2.65 O ATOM 308 OE2 GLU A 82 -2.480 -1.886 11.470 1.00 2.55 O ATOM 0 H GLU A 82 -3.122 -1.243 7.248 1.00 0.44 H new ATOM 0 HA GLU A 82 -2.137 1.410 7.084 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -1.392 1.051 9.357 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -3.016 0.429 9.137 1.00 0.68 H new ATOM 0 HG2 GLU A 82 -2.151 -1.869 9.004 1.00 1.52 H new ATOM 0 HG3 GLU A 82 -0.505 -1.281 9.127 1.00 1.52 H new ATOM 315 N LEU A 83 -0.028 -1.041 6.665 1.00 0.29 N ATOM 316 CA LEU A 83 1.258 -1.403 6.103 1.00 0.27 C ATOM 317 C LEU A 83 1.418 -0.741 4.735 1.00 0.25 C ATOM 318 O LEU A 83 2.386 -0.020 4.480 1.00 0.32 O ATOM 319 CB LEU A 83 1.315 -2.946 6.013 1.00 0.27 C ATOM 320 CG LEU A 83 2.399 -3.589 5.129 1.00 0.38 C ATOM 321 CD1 LEU A 83 1.941 -3.626 3.682 1.00 0.41 C ATOM 322 CD2 LEU A 83 3.737 -2.869 5.264 1.00 0.48 C ATOM 0 H LEU A 83 -0.644 -1.837 6.832 1.00 0.29 H new ATOM 0 HA LEU A 83 2.081 -1.056 6.727 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.439 -3.333 7.024 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.346 -3.294 5.655 1.00 0.27 H new ATOM 0 HG LEU A 83 2.551 -4.612 5.472 1.00 0.38 H new ATOM 0 HD11 LEU A 83 2.716 -4.083 3.067 1.00 0.41 H new ATOM 0 HD12 LEU A 83 1.025 -4.211 3.605 1.00 0.41 H new ATOM 0 HD13 LEU A 83 1.753 -2.610 3.334 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.476 -3.352 4.625 1.00 0.48 H new ATOM 0 HD22 LEU A 83 3.622 -1.828 4.963 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.070 -2.912 6.301 1.00 0.48 H new ATOM 334 N SER A 84 0.433 -0.968 3.879 1.00 0.26 N ATOM 335 CA SER A 84 0.481 -0.518 2.501 1.00 0.36 C ATOM 336 C SER A 84 0.671 0.990 2.407 1.00 0.28 C ATOM 337 O SER A 84 1.538 1.448 1.675 1.00 0.24 O ATOM 338 CB SER A 84 -0.792 -0.953 1.779 1.00 0.55 C ATOM 339 OG SER A 84 -0.895 -0.360 0.497 1.00 0.84 O ATOM 0 H SER A 84 -0.421 -1.470 4.123 1.00 0.26 H new ATOM 0 HA SER A 84 1.344 -0.977 2.018 1.00 0.36 H new ATOM 0 HB2 SER A 84 -0.801 -2.038 1.680 1.00 0.55 H new ATOM 0 HB3 SER A 84 -1.661 -0.680 2.377 1.00 0.55 H new ATOM 0 HG SER A 84 -1.787 -0.530 0.128 1.00 0.84 H new ATOM 345 N LEU A 85 -0.109 1.750 3.173 1.00 0.28 N ATOM 346 CA LEU A 85 -0.043 3.215 3.138 1.00 0.27 C ATOM 347 C LEU A 85 1.404 3.686 3.306 1.00 0.23 C ATOM 348 O LEU A 85 1.841 4.628 2.653 1.00 0.24 O ATOM 349 CB LEU A 85 -0.922 3.804 4.253 1.00 0.31 C ATOM 350 CG LEU A 85 -1.543 5.197 4.001 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.490 6.246 3.702 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.554 5.145 2.869 1.00 0.33 C ATOM 0 H LEU A 85 -0.797 1.377 3.828 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.412 3.561 2.173 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.733 3.103 4.450 1.00 0.31 H new ATOM 0 HB3 LEU A 85 -0.322 3.861 5.162 1.00 0.31 H new ATOM 0 HG LEU A 85 -2.051 5.484 4.921 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.973 7.208 3.532 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.193 6.327 4.548 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.068 5.958 2.811 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.976 6.138 2.712 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -2.061 4.812 1.956 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -3.352 4.448 3.125 1.00 0.33 H new ATOM 364 N ARG A 86 2.155 2.982 4.140 1.00 0.20 N ATOM 365 CA ARG A 86 3.522 3.377 4.458 1.00 0.19 C ATOM 366 C ARG A 86 4.456 3.025 3.308 1.00 0.16 C ATOM 367 O ARG A 86 5.342 3.807 2.958 1.00 0.20 O ATOM 368 CB ARG A 86 3.979 2.710 5.752 1.00 0.24 C ATOM 369 CG ARG A 86 3.059 3.015 6.919 1.00 0.41 C ATOM 370 CD ARG A 86 3.434 2.229 8.157 1.00 0.53 C ATOM 371 NE ARG A 86 2.368 2.262 9.152 1.00 1.09 N ATOM 372 CZ ARG A 86 2.078 1.252 9.963 1.00 1.46 C ATOM 373 NH1 ARG A 86 2.827 0.153 9.955 1.00 1.35 N ATOM 374 NH2 ARG A 86 1.049 1.352 10.791 1.00 2.37 N ATOM 0 H ARG A 86 1.842 2.133 4.610 1.00 0.20 H new ATOM 0 HA ARG A 86 3.550 4.457 4.602 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.027 1.631 5.604 1.00 0.24 H new ATOM 0 HB3 ARG A 86 4.988 3.044 5.992 1.00 0.24 H new ATOM 0 HG2 ARG A 86 3.097 4.081 7.141 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.031 2.784 6.640 1.00 0.41 H new ATOM 0 HD2 ARG A 86 3.646 1.196 7.883 1.00 0.53 H new ATOM 0 HD3 ARG A 86 4.348 2.639 8.587 1.00 0.53 H new ATOM 0 HE ARG A 86 1.811 3.113 9.229 1.00 1.09 H new ATOM 0 HH11 ARG A 86 3.626 0.085 9.325 1.00 1.35 H new ATOM 0 HH12 ARG A 86 2.602 -0.622 10.579 1.00 1.35 H new ATOM 0 HH21 ARG A 86 0.485 2.202 10.803 1.00 2.37 H new ATOM 0 HH22 ARG A 86 0.821 0.579 11.417 1.00 2.37 H new ATOM 388 N ALA A 87 4.243 1.857 2.713 1.00 0.16 N ATOM 389 CA ALA A 87 4.973 1.470 1.516 1.00 0.19 C ATOM 390 C ALA A 87 4.647 2.433 0.382 1.00 0.16 C ATOM 391 O ALA A 87 5.487 2.739 -0.465 1.00 0.19 O ATOM 392 CB ALA A 87 4.611 0.048 1.127 1.00 0.25 C ATOM 0 H ALA A 87 3.571 1.163 3.041 1.00 0.16 H new ATOM 0 HA ALA A 87 6.044 1.513 1.716 1.00 0.19 H new ATOM 0 HB1 ALA A 87 5.161 -0.235 0.230 1.00 0.25 H new ATOM 0 HB2 ALA A 87 4.871 -0.629 1.941 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.541 -0.014 0.931 1.00 0.25 H new ATOM 398 N LEU A 88 3.411 2.905 0.381 1.00 0.14 N ATOM 399 CA LEU A 88 2.960 3.911 -0.565 1.00 0.14 C ATOM 400 C LEU A 88 3.667 5.237 -0.315 1.00 0.15 C ATOM 401 O LEU A 88 4.139 5.877 -1.247 1.00 0.18 O ATOM 402 CB LEU A 88 1.445 4.102 -0.457 1.00 0.17 C ATOM 403 CG LEU A 88 0.576 3.199 -1.329 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.698 3.606 -2.786 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.940 1.734 -1.174 1.00 0.18 C ATOM 0 H LEU A 88 2.692 2.601 1.037 1.00 0.14 H new ATOM 0 HA LEU A 88 3.204 3.567 -1.570 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.156 3.951 0.583 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.214 5.138 -0.704 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.455 3.322 -0.997 1.00 0.19 H new ATOM 0 HD11 LEU A 88 0.074 2.955 -3.399 1.00 0.25 H new ATOM 0 HD12 LEU A 88 0.371 4.639 -2.904 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.737 3.516 -3.103 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.296 1.130 -1.813 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.980 1.585 -1.463 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.805 1.434 -0.135 1.00 0.18 H new ATOM 417 N GLN A 89 3.733 5.643 0.950 1.00 0.17 N ATOM 418 CA GLN A 89 4.424 6.869 1.336 1.00 0.21 C ATOM 419 C GLN A 89 5.872 6.849 0.864 1.00 0.20 C ATOM 420 O GLN A 89 6.357 7.811 0.267 1.00 0.27 O ATOM 421 CB GLN A 89 4.388 7.053 2.853 1.00 0.28 C ATOM 422 CG GLN A 89 3.003 7.298 3.420 1.00 0.83 C ATOM 423 CD GLN A 89 3.024 7.492 4.924 1.00 1.19 C ATOM 424 OE1 GLN A 89 2.908 6.534 5.689 1.00 1.95 O ATOM 425 NE2 GLN A 89 3.160 8.734 5.361 1.00 1.51 N ATOM 0 H GLN A 89 3.313 5.137 1.730 1.00 0.17 H new ATOM 0 HA GLN A 89 3.908 7.703 0.860 1.00 0.21 H new ATOM 0 HB2 GLN A 89 4.809 6.165 3.325 1.00 0.28 H new ATOM 0 HB3 GLN A 89 5.031 7.892 3.121 1.00 0.28 H new ATOM 0 HG2 GLN A 89 2.570 8.180 2.948 1.00 0.83 H new ATOM 0 HG3 GLN A 89 2.357 6.455 3.173 1.00 0.83 H new ATOM 0 HE21 GLN A 89 3.253 9.501 4.696 1.00 1.51 H new ATOM 0 HE22 GLN A 89 3.171 8.924 6.363 1.00 1.51 H new ATOM 434 N ALA A 90 6.548 5.735 1.117 1.00 0.18 N ATOM 435 CA ALA A 90 7.951 5.585 0.768 1.00 0.22 C ATOM 436 C ALA A 90 8.163 5.676 -0.738 1.00 0.23 C ATOM 437 O ALA A 90 9.169 6.211 -1.201 1.00 0.36 O ATOM 438 CB ALA A 90 8.481 4.260 1.299 1.00 0.28 C ATOM 0 H ALA A 90 6.140 4.916 1.567 1.00 0.18 H new ATOM 0 HA ALA A 90 8.504 6.403 1.230 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.533 4.156 1.033 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.377 4.235 2.384 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.913 3.439 0.861 1.00 0.28 H new ATOM 444 N THR A 91 7.203 5.172 -1.498 1.00 0.20 N ATOM 445 CA THR A 91 7.314 5.148 -2.946 1.00 0.22 C ATOM 446 C THR A 91 6.740 6.414 -3.578 1.00 0.25 C ATOM 447 O THR A 91 6.975 6.695 -4.753 1.00 0.50 O ATOM 448 CB THR A 91 6.599 3.914 -3.522 1.00 0.27 C ATOM 449 OG1 THR A 91 5.269 3.828 -2.995 1.00 0.30 O ATOM 450 CG2 THR A 91 7.365 2.647 -3.181 1.00 0.32 C ATOM 0 H THR A 91 6.337 4.774 -1.134 1.00 0.20 H new ATOM 0 HA THR A 91 8.376 5.098 -3.187 1.00 0.22 H new ATOM 0 HB THR A 91 6.553 4.017 -4.606 1.00 0.27 H new ATOM 0 HG1 THR A 91 5.291 3.385 -2.121 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.844 1.784 -3.597 1.00 0.32 H new ATOM 0 HG22 THR A 91 8.368 2.704 -3.603 1.00 0.32 H new ATOM 0 HG23 THR A 91 7.433 2.543 -2.098 1.00 0.32 H new ATOM 458 N GLY A 92 6.005 7.180 -2.787 1.00 0.25 N ATOM 459 CA GLY A 92 5.393 8.393 -3.289 1.00 0.26 C ATOM 460 C GLY A 92 4.059 8.126 -3.961 1.00 0.29 C ATOM 461 O GLY A 92 3.600 8.916 -4.787 1.00 0.60 O ATOM 0 H GLY A 92 5.821 6.983 -1.803 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.250 9.093 -2.466 1.00 0.26 H new ATOM 0 HA3 GLY A 92 6.067 8.871 -4.000 1.00 0.26 H new ATOM 465 N GLY A 93 3.432 7.018 -3.594 1.00 0.19 N ATOM 466 CA GLY A 93 2.162 6.655 -4.180 1.00 0.20 C ATOM 467 C GLY A 93 2.320 5.796 -5.417 1.00 0.22 C ATOM 468 O GLY A 93 1.843 6.163 -6.490 1.00 0.37 O ATOM 0 H GLY A 93 3.784 6.362 -2.897 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.565 6.118 -3.443 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.612 7.560 -4.438 1.00 0.20 H new ATOM 472 N ASP A 94 2.999 4.664 -5.276 1.00 0.16 N ATOM 473 CA ASP A 94 3.163 3.725 -6.377 1.00 0.20 C ATOM 474 C ASP A 94 2.900 2.315 -5.875 1.00 0.19 C ATOM 475 O ASP A 94 3.667 1.781 -5.081 1.00 0.26 O ATOM 476 CB ASP A 94 4.579 3.810 -6.952 1.00 0.24 C ATOM 477 CG ASP A 94 4.720 3.067 -8.269 1.00 0.33 C ATOM 478 OD1 ASP A 94 4.836 1.823 -8.245 1.00 0.29 O ATOM 479 OD2 ASP A 94 4.720 3.717 -9.335 1.00 0.56 O ATOM 0 H ASP A 94 3.446 4.374 -4.406 1.00 0.16 H new ATOM 0 HA ASP A 94 2.454 3.977 -7.165 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.845 4.857 -7.099 1.00 0.24 H new ATOM 0 HB3 ASP A 94 5.285 3.400 -6.230 1.00 0.24 H new ATOM 484 N ILE A 95 1.795 1.733 -6.328 1.00 0.19 N ATOM 485 CA ILE A 95 1.375 0.403 -5.890 1.00 0.21 C ATOM 486 C ILE A 95 2.397 -0.662 -6.249 1.00 0.21 C ATOM 487 O ILE A 95 2.860 -1.398 -5.383 1.00 0.22 O ATOM 488 CB ILE A 95 -0.001 0.025 -6.488 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.108 0.770 -5.750 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.242 -1.482 -6.428 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.205 0.401 -4.287 1.00 0.29 C ATOM 0 H ILE A 95 1.167 2.165 -7.005 1.00 0.19 H new ATOM 0 HA ILE A 95 1.292 0.445 -4.804 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.007 0.318 -7.538 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.935 1.843 -5.836 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.062 0.561 -6.234 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.218 -1.712 -6.856 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.534 -1.997 -6.995 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.214 -1.814 -5.390 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.012 0.967 -3.822 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.409 -0.666 -4.194 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.264 0.635 -3.789 1.00 0.29 H new ATOM 503 N GLN A 96 2.737 -0.744 -7.523 1.00 0.21 N ATOM 504 CA GLN A 96 3.680 -1.753 -8.000 1.00 0.25 C ATOM 505 C GLN A 96 4.993 -1.705 -7.217 1.00 0.19 C ATOM 506 O GLN A 96 5.548 -2.745 -6.862 1.00 0.23 O ATOM 507 CB GLN A 96 3.944 -1.583 -9.495 1.00 0.36 C ATOM 508 CG GLN A 96 2.741 -1.909 -10.366 1.00 0.45 C ATOM 509 CD GLN A 96 3.062 -1.913 -11.851 1.00 1.22 C ATOM 510 OE1 GLN A 96 2.214 -1.590 -12.683 1.00 1.89 O ATOM 511 NE2 GLN A 96 4.289 -2.269 -12.203 1.00 2.05 N ATOM 0 H GLN A 96 2.377 -0.126 -8.250 1.00 0.21 H new ATOM 0 HA GLN A 96 3.227 -2.731 -7.835 1.00 0.25 H new ATOM 0 HB2 GLN A 96 4.253 -0.555 -9.686 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.776 -2.225 -9.784 1.00 0.36 H new ATOM 0 HG2 GLN A 96 2.349 -2.886 -10.083 1.00 0.45 H new ATOM 0 HG3 GLN A 96 1.953 -1.181 -10.173 1.00 0.45 H new ATOM 0 HE21 GLN A 96 4.969 -2.531 -11.489 1.00 2.05 H new ATOM 0 HE22 GLN A 96 4.554 -2.281 -13.188 1.00 2.05 H new ATOM 520 N ALA A 97 5.480 -0.500 -6.944 1.00 0.19 N ATOM 521 CA ALA A 97 6.694 -0.325 -6.153 1.00 0.16 C ATOM 522 C ALA A 97 6.443 -0.643 -4.681 1.00 0.14 C ATOM 523 O ALA A 97 7.319 -1.165 -3.988 1.00 0.15 O ATOM 524 CB ALA A 97 7.217 1.095 -6.308 1.00 0.19 C ATOM 0 H ALA A 97 5.053 0.371 -7.259 1.00 0.19 H new ATOM 0 HA ALA A 97 7.446 -1.023 -6.522 1.00 0.16 H new ATOM 0 HB1 ALA A 97 8.123 1.216 -5.714 1.00 0.19 H new ATOM 0 HB2 ALA A 97 7.442 1.287 -7.357 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.461 1.801 -5.964 1.00 0.19 H new ATOM 530 N ALA A 98 5.242 -0.329 -4.210 1.00 0.15 N ATOM 531 CA ALA A 98 4.872 -0.570 -2.821 1.00 0.16 C ATOM 532 C ALA A 98 4.981 -2.045 -2.464 1.00 0.18 C ATOM 533 O ALA A 98 5.532 -2.386 -1.424 1.00 0.24 O ATOM 534 CB ALA A 98 3.467 -0.069 -2.543 1.00 0.22 C ATOM 0 H ALA A 98 4.505 0.095 -4.773 1.00 0.15 H new ATOM 0 HA ALA A 98 5.573 -0.017 -2.196 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.212 -0.259 -1.500 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.417 1.002 -2.739 1.00 0.22 H new ATOM 0 HB3 ALA A 98 2.761 -0.589 -3.190 1.00 0.22 H new ATOM 540 N LEU A 99 4.470 -2.917 -3.335 1.00 0.22 N ATOM 541 CA LEU A 99 4.536 -4.364 -3.119 1.00 0.28 C ATOM 542 C LEU A 99 5.972 -4.839 -2.897 1.00 0.27 C ATOM 543 O LEU A 99 6.203 -5.871 -2.275 1.00 0.36 O ATOM 544 CB LEU A 99 3.919 -5.121 -4.302 1.00 0.35 C ATOM 545 CG LEU A 99 2.396 -5.279 -4.253 1.00 0.74 C ATOM 546 CD1 LEU A 99 1.693 -3.948 -4.433 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.927 -6.275 -5.302 1.00 1.21 C ATOM 0 H LEU A 99 4.004 -2.645 -4.200 1.00 0.22 H new ATOM 0 HA LEU A 99 3.962 -4.578 -2.217 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.185 -4.602 -5.223 1.00 0.35 H new ATOM 0 HB3 LEU A 99 4.370 -6.112 -4.353 1.00 0.35 H new ATOM 0 HG LEU A 99 2.135 -5.662 -3.266 1.00 0.74 H new ATOM 0 HD11 LEU A 99 0.614 -4.098 -4.393 1.00 1.61 H new ATOM 0 HD12 LEU A 99 1.995 -3.267 -3.637 1.00 1.61 H new ATOM 0 HD13 LEU A 99 1.964 -3.521 -5.398 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.843 -6.373 -5.251 1.00 1.21 H new ATOM 0 HD22 LEU A 99 2.213 -5.922 -6.293 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.388 -7.245 -5.115 1.00 1.21 H new ATOM 559 N GLU A 100 6.929 -4.057 -3.365 1.00 0.24 N ATOM 560 CA GLU A 100 8.335 -4.414 -3.256 1.00 0.28 C ATOM 561 C GLU A 100 8.868 -3.935 -1.921 1.00 0.32 C ATOM 562 O GLU A 100 9.609 -4.642 -1.242 1.00 0.40 O ATOM 563 CB GLU A 100 9.139 -3.807 -4.409 1.00 0.29 C ATOM 564 CG GLU A 100 8.745 -4.354 -5.768 1.00 0.35 C ATOM 565 CD GLU A 100 9.610 -3.814 -6.884 1.00 1.21 C ATOM 566 OE1 GLU A 100 10.712 -4.360 -7.098 1.00 1.22 O ATOM 567 OE2 GLU A 100 9.186 -2.853 -7.560 1.00 2.20 O ATOM 0 H GLU A 100 6.757 -3.164 -3.827 1.00 0.24 H new ATOM 0 HA GLU A 100 8.436 -5.498 -3.316 1.00 0.28 H new ATOM 0 HB2 GLU A 100 9.004 -2.725 -4.407 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.199 -3.996 -4.242 1.00 0.29 H new ATOM 0 HG2 GLU A 100 8.815 -5.442 -5.752 1.00 0.35 H new ATOM 0 HG3 GLU A 100 7.703 -4.105 -5.968 1.00 0.35 H new ATOM 574 N LEU A 101 8.461 -2.731 -1.546 1.00 0.31 N ATOM 575 CA LEU A 101 8.743 -2.194 -0.228 1.00 0.35 C ATOM 576 C LEU A 101 8.117 -3.088 0.835 1.00 0.39 C ATOM 577 O LEU A 101 8.710 -3.347 1.880 1.00 0.50 O ATOM 578 CB LEU A 101 8.191 -0.768 -0.116 1.00 0.37 C ATOM 579 CG LEU A 101 9.163 0.359 -0.482 1.00 0.74 C ATOM 580 CD1 LEU A 101 10.265 0.466 0.555 1.00 1.41 C ATOM 581 CD2 LEU A 101 9.760 0.134 -1.862 1.00 1.16 C ATOM 0 H LEU A 101 7.928 -2.102 -2.147 1.00 0.31 H new ATOM 0 HA LEU A 101 9.822 -2.164 -0.074 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.314 -0.688 -0.758 1.00 0.37 H new ATOM 0 HB3 LEU A 101 7.852 -0.610 0.908 1.00 0.37 H new ATOM 0 HG LEU A 101 8.605 1.295 -0.499 1.00 0.74 H new ATOM 0 HD11 LEU A 101 10.947 1.271 0.280 1.00 1.41 H new ATOM 0 HD12 LEU A 101 9.827 0.678 1.530 1.00 1.41 H new ATOM 0 HD13 LEU A 101 10.814 -0.474 0.601 1.00 1.41 H new ATOM 0 HD21 LEU A 101 10.446 0.947 -2.099 1.00 1.16 H new ATOM 0 HD22 LEU A 101 10.301 -0.812 -1.875 1.00 1.16 H new ATOM 0 HD23 LEU A 101 8.962 0.106 -2.604 1.00 1.16 H new ATOM 593 N ILE A 102 6.918 -3.574 0.538 1.00 0.35 N ATOM 594 CA ILE A 102 6.198 -4.453 1.441 1.00 0.41 C ATOM 595 C ILE A 102 6.892 -5.798 1.560 1.00 0.49 C ATOM 596 O ILE A 102 7.226 -6.247 2.658 1.00 0.54 O ATOM 597 CB ILE A 102 4.745 -4.686 0.973 1.00 0.40 C ATOM 598 CG1 ILE A 102 3.986 -3.363 0.937 1.00 0.34 C ATOM 599 CG2 ILE A 102 4.038 -5.681 1.889 1.00 0.49 C ATOM 600 CD1 ILE A 102 2.704 -3.428 0.139 1.00 0.36 C ATOM 0 H ILE A 102 6.423 -3.370 -0.330 1.00 0.35 H new ATOM 0 HA ILE A 102 6.184 -3.958 2.412 1.00 0.41 H new ATOM 0 HB ILE A 102 4.768 -5.105 -0.033 1.00 0.40 H new ATOM 0 HG12 ILE A 102 3.755 -3.057 1.957 1.00 0.34 H new ATOM 0 HG13 ILE A 102 4.631 -2.594 0.512 1.00 0.34 H new ATOM 0 HG21 ILE A 102 3.016 -5.832 1.542 1.00 0.49 H new ATOM 0 HG22 ILE A 102 4.570 -6.632 1.873 1.00 0.49 H new ATOM 0 HG23 ILE A 102 4.022 -5.291 2.907 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.216 -2.454 0.155 1.00 0.36 H new ATOM 0 HD12 ILE A 102 2.930 -3.703 -0.891 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.040 -4.174 0.577 1.00 0.36 H new ATOM 612 N PHE A 103 7.115 -6.426 0.416 1.00 0.54 N ATOM 613 CA PHE A 103 7.690 -7.767 0.366 1.00 0.67 C ATOM 614 C PHE A 103 9.131 -7.785 0.886 1.00 0.69 C ATOM 615 O PHE A 103 9.645 -8.837 1.267 1.00 0.80 O ATOM 616 CB PHE A 103 7.628 -8.309 -1.066 1.00 0.82 C ATOM 617 CG PHE A 103 7.738 -9.806 -1.164 1.00 1.35 C ATOM 618 CD1 PHE A 103 7.326 -10.621 -0.117 1.00 1.43 C ATOM 619 CD2 PHE A 103 8.241 -10.399 -2.309 1.00 2.00 C ATOM 620 CE1 PHE A 103 7.417 -11.997 -0.214 1.00 1.97 C ATOM 621 CE2 PHE A 103 8.336 -11.773 -2.409 1.00 2.61 C ATOM 622 CZ PHE A 103 7.926 -12.573 -1.361 1.00 2.55 C ATOM 0 H PHE A 103 6.905 -6.027 -0.499 1.00 0.54 H new ATOM 0 HA PHE A 103 7.101 -8.411 1.019 1.00 0.67 H new ATOM 0 HB2 PHE A 103 6.689 -7.994 -1.521 1.00 0.82 H new ATOM 0 HB3 PHE A 103 8.431 -7.858 -1.648 1.00 0.82 H new ATOM 0 HD1 PHE A 103 6.930 -10.174 0.783 1.00 1.43 H new ATOM 0 HD2 PHE A 103 8.563 -9.780 -3.134 1.00 2.00 H new ATOM 0 HE1 PHE A 103 7.091 -12.620 0.606 1.00 1.97 H new ATOM 0 HE2 PHE A 103 8.731 -12.222 -3.308 1.00 2.61 H new ATOM 0 HZ PHE A 103 8.003 -13.647 -1.438 1.00 2.55 H new ATOM 632 N ALA A 104 9.778 -6.624 0.912 1.00 0.78 N ATOM 633 CA ALA A 104 11.132 -6.526 1.441 1.00 0.92 C ATOM 634 C ALA A 104 11.094 -6.144 2.913 1.00 1.48 C ATOM 635 O ALA A 104 11.923 -6.583 3.706 1.00 1.80 O ATOM 636 CB ALA A 104 11.951 -5.515 0.653 1.00 1.54 C ATOM 0 H ALA A 104 9.389 -5.744 0.575 1.00 0.78 H new ATOM 0 HA ALA A 104 11.610 -7.501 1.342 1.00 0.92 H new ATOM 0 HB1 ALA A 104 12.958 -5.460 1.067 1.00 1.54 H new ATOM 0 HB2 ALA A 104 12.005 -5.824 -0.391 1.00 1.54 H new ATOM 0 HB3 ALA A 104 11.478 -4.535 0.717 1.00 1.54 H new ATOM 642 N GLY A 105 10.120 -5.319 3.266 1.00 1.85 N ATOM 643 CA GLY A 105 9.938 -4.924 4.646 1.00 2.70 C ATOM 644 C GLY A 105 10.506 -3.551 4.928 1.00 2.11 C ATOM 645 O GLY A 105 10.287 -2.980 5.999 1.00 2.71 O ATOM 0 H GLY A 105 9.448 -4.913 2.615 1.00 1.85 H new ATOM 0 HA2 GLY A 105 8.875 -4.932 4.887 1.00 2.70 H new ATOM 0 HA3 GLY A 105 10.418 -5.654 5.297 1.00 2.70 H new ATOM 649 N GLY A 106 11.239 -3.023 3.962 1.00 1.17 N ATOM 650 CA GLY A 106 11.838 -1.718 4.102 1.00 1.09 C ATOM 651 C GLY A 106 12.557 -1.303 2.838 1.00 1.46 C ATOM 652 O GLY A 106 12.781 -2.131 1.952 1.00 2.04 O ATOM 0 H GLY A 106 11.430 -3.484 3.072 1.00 1.17 H new ATOM 0 HA2 GLY A 106 11.067 -0.986 4.341 1.00 1.09 H new ATOM 0 HA3 GLY A 106 12.540 -1.726 4.936 1.00 1.09 H new ATOM 656 N ALA A 107 12.911 -0.028 2.751 1.00 1.87 N ATOM 657 CA ALA A 107 13.610 0.497 1.586 1.00 2.61 C ATOM 658 C ALA A 107 15.035 -0.042 1.519 1.00 3.35 C ATOM 659 O ALA A 107 15.802 0.099 2.473 1.00 3.92 O ATOM 660 CB ALA A 107 13.619 2.019 1.619 1.00 3.42 C ATOM 0 H ALA A 107 12.725 0.664 3.477 1.00 1.87 H new ATOM 0 HA ALA A 107 13.081 0.168 0.692 1.00 2.61 H new ATOM 0 HB1 ALA A 107 14.144 2.399 0.743 1.00 3.42 H new ATOM 0 HB2 ALA A 107 12.594 2.389 1.616 1.00 3.42 H new ATOM 0 HB3 ALA A 107 14.125 2.360 2.522 1.00 3.42 H new ATOM 666 N PRO A 108 15.395 -0.686 0.397 1.00 3.64 N ATOM 667 CA PRO A 108 16.744 -1.222 0.175 1.00 4.62 C ATOM 668 C PRO A 108 17.804 -0.125 0.174 1.00 5.27 C ATOM 669 O PRO A 108 18.510 0.027 1.193 1.00 5.78 O ATOM 670 CB PRO A 108 16.653 -1.885 -1.209 1.00 4.83 C ATOM 671 CG PRO A 108 15.197 -2.087 -1.448 1.00 4.05 C ATOM 672 CD PRO A 108 14.509 -0.952 -0.746 1.00 3.34 C ATOM 673 OXT PRO A 108 17.916 0.599 -0.836 1.00 5.53 O ATOM 0 HA PRO A 108 17.042 -1.910 0.966 1.00 4.62 H new ATOM 0 HB2 PRO A 108 17.095 -1.252 -1.979 1.00 4.83 H new ATOM 0 HB3 PRO A 108 17.191 -2.833 -1.228 1.00 4.83 H new ATOM 0 HG2 PRO A 108 14.971 -2.083 -2.514 1.00 4.05 H new ATOM 0 HG3 PRO A 108 14.865 -3.048 -1.056 1.00 4.05 H new ATOM 0 HD2 PRO A 108 14.409 -0.079 -1.391 1.00 3.34 H new ATOM 0 HD3 PRO A 108 13.505 -1.226 -0.423 1.00 3.34 H new TER 681 PRO A 108