USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 Set 1.1: A 22 ASN : amide:sc= 0.168 K(o=2.3,f=-11!) USER MOD Set 1.2: A 25 THR OG1 : rot 95:sc= 1.16 USER MOD Set 1.3: A 27 THR OG1 : rot 180:sc= 1.02 USER MOD Single : A 1 MET CE :methyl -159:sc= -0.12 (180deg=-0.713) USER MOD Single : A 1 MET N :NH3+ -135:sc= -0.998 (180deg=-2.84!) USER MOD Single : A 11 THR OG1 : rot 41:sc= 0.309 USER MOD Single : A 17 LYS NZ :NH3+ 168:sc= -0.0119 (180deg=-0.171) USER MOD Single : A 19 TYR OH : rot 30:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.00411 USER MOD Single : A 29 THR OG1 : rot 160:sc= 0.12 USER MOD Single : A 34 THR OG1 : rot 46:sc= 0.0344 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.244 -10.012 -1.683 1.00 2.27 N ATOM 2 CA MET A 1 -0.448 -9.682 -2.859 1.00 1.97 C ATOM 3 C MET A 1 -1.179 -8.697 -3.779 1.00 1.69 C ATOM 4 O MET A 1 -0.599 -7.680 -4.162 1.00 1.69 O ATOM 5 CB MET A 1 -0.052 -10.941 -3.637 1.00 2.43 C ATOM 6 CG MET A 1 0.706 -10.632 -4.921 1.00 3.07 C ATOM 7 SD MET A 1 1.272 -12.106 -5.796 1.00 4.06 S ATOM 8 CE MET A 1 2.415 -12.782 -4.592 1.00 4.62 C ATOM 0 H1 MET A 1 -0.642 -9.976 -0.835 1.00 2.27 H new ATOM 0 H2 MET A 1 -2.020 -9.327 -1.586 1.00 2.27 H new ATOM 0 H3 MET A 1 -1.638 -10.969 -1.788 1.00 2.27 H new ATOM 0 HA MET A 1 0.461 -9.199 -2.501 1.00 1.97 H new ATOM 0 HB2 MET A 1 0.565 -11.576 -3.001 1.00 2.43 H new ATOM 0 HB3 MET A 1 -0.950 -11.509 -3.879 1.00 2.43 H new ATOM 0 HG2 MET A 1 0.063 -10.051 -5.582 1.00 3.07 H new ATOM 0 HG3 MET A 1 1.567 -10.007 -4.684 1.00 3.07 H new ATOM 0 HE1 MET A 1 3.113 -13.454 -5.091 1.00 4.62 H new ATOM 0 HE2 MET A 1 2.968 -11.970 -4.119 1.00 4.62 H new ATOM 0 HE3 MET A 1 1.860 -13.333 -3.833 1.00 4.62 H new ATOM 18 N PRO A 2 -2.444 -8.977 -4.171 1.00 1.64 N ATOM 19 CA PRO A 2 -3.204 -8.084 -5.048 1.00 1.49 C ATOM 20 C PRO A 2 -3.599 -6.780 -4.363 1.00 1.29 C ATOM 21 O PRO A 2 -3.668 -6.700 -3.136 1.00 1.45 O ATOM 22 CB PRO A 2 -4.465 -8.887 -5.406 1.00 1.78 C ATOM 23 CG PRO A 2 -4.184 -10.286 -4.972 1.00 2.07 C ATOM 24 CD PRO A 2 -3.231 -10.170 -3.820 1.00 1.94 C ATOM 0 HA PRO A 2 -2.609 -7.790 -5.913 1.00 1.49 H new ATOM 0 HB2 PRO A 2 -5.342 -8.487 -4.897 1.00 1.78 H new ATOM 0 HB3 PRO A 2 -4.669 -8.842 -6.476 1.00 1.78 H new ATOM 0 HG2 PRO A 2 -5.100 -10.794 -4.672 1.00 2.07 H new ATOM 0 HG3 PRO A 2 -3.748 -10.868 -5.784 1.00 2.07 H new ATOM 0 HD2 PRO A 2 -3.755 -10.045 -2.872 1.00 1.94 H new ATOM 0 HD3 PRO A 2 -2.603 -11.056 -3.723 1.00 1.94 H new ATOM 32 N LEU A 3 -3.857 -5.765 -5.170 1.00 1.09 N ATOM 33 CA LEU A 3 -4.305 -4.478 -4.675 1.00 0.96 C ATOM 34 C LEU A 3 -5.662 -4.171 -5.266 1.00 0.76 C ATOM 35 O LEU A 3 -5.810 -4.116 -6.491 1.00 0.86 O ATOM 36 CB LEU A 3 -3.336 -3.347 -5.053 1.00 1.14 C ATOM 37 CG LEU A 3 -2.014 -3.281 -4.280 1.00 1.32 C ATOM 38 CD1 LEU A 3 -1.067 -4.393 -4.696 1.00 1.86 C ATOM 39 CD2 LEU A 3 -1.365 -1.922 -4.478 1.00 1.63 C ATOM 0 H LEU A 3 -3.762 -5.811 -6.184 1.00 1.09 H new ATOM 0 HA LEU A 3 -4.352 -4.535 -3.588 1.00 0.96 H new ATOM 0 HB2 LEU A 3 -3.105 -3.439 -6.114 1.00 1.14 H new ATOM 0 HB3 LEU A 3 -3.854 -2.397 -4.921 1.00 1.14 H new ATOM 0 HG LEU A 3 -2.233 -3.420 -3.221 1.00 1.32 H new ATOM 0 HD11 LEU A 3 -0.141 -4.314 -4.127 1.00 1.86 H new ATOM 0 HD12 LEU A 3 -1.532 -5.359 -4.500 1.00 1.86 H new ATOM 0 HD13 LEU A 3 -0.848 -4.305 -5.760 1.00 1.86 H new ATOM 0 HD21 LEU A 3 -0.426 -1.883 -3.926 1.00 1.63 H new ATOM 0 HD22 LEU A 3 -1.169 -1.764 -5.538 1.00 1.63 H new ATOM 0 HD23 LEU A 3 -2.034 -1.143 -4.112 1.00 1.63 H new ATOM 51 N PRO A 4 -6.676 -3.988 -4.428 1.00 0.58 N ATOM 52 CA PRO A 4 -7.987 -3.604 -4.894 1.00 0.48 C ATOM 53 C PRO A 4 -8.041 -2.109 -5.174 1.00 0.33 C ATOM 54 O PRO A 4 -7.400 -1.324 -4.474 1.00 0.37 O ATOM 55 CB PRO A 4 -8.917 -3.998 -3.747 1.00 0.54 C ATOM 56 CG PRO A 4 -8.061 -4.181 -2.533 1.00 0.54 C ATOM 57 CD PRO A 4 -6.617 -4.122 -2.965 1.00 0.62 C ATOM 0 HA PRO A 4 -8.265 -4.087 -5.831 1.00 0.48 H new ATOM 0 HB2 PRO A 4 -9.668 -3.226 -3.577 1.00 0.54 H new ATOM 0 HB3 PRO A 4 -9.453 -4.917 -3.983 1.00 0.54 H new ATOM 0 HG2 PRO A 4 -8.271 -3.403 -1.799 1.00 0.54 H new ATOM 0 HG3 PRO A 4 -8.277 -5.137 -2.056 1.00 0.54 H new ATOM 0 HD2 PRO A 4 -6.101 -3.277 -2.509 1.00 0.62 H new ATOM 0 HD3 PRO A 4 -6.077 -5.022 -2.670 1.00 0.62 H new ATOM 65 N PRO A 5 -8.763 -1.710 -6.238 1.00 0.34 N ATOM 66 CA PRO A 5 -8.900 -0.312 -6.640 1.00 0.36 C ATOM 67 C PRO A 5 -9.106 0.617 -5.452 1.00 0.31 C ATOM 68 O PRO A 5 -9.950 0.364 -4.586 1.00 0.38 O ATOM 69 CB PRO A 5 -10.134 -0.305 -7.554 1.00 0.53 C ATOM 70 CG PRO A 5 -10.617 -1.721 -7.624 1.00 0.72 C ATOM 71 CD PRO A 5 -9.490 -2.593 -7.149 1.00 0.51 C ATOM 0 HA PRO A 5 -7.998 0.053 -7.131 1.00 0.36 H new ATOM 0 HB2 PRO A 5 -10.909 0.350 -7.156 1.00 0.53 H new ATOM 0 HB3 PRO A 5 -9.880 0.068 -8.546 1.00 0.53 H new ATOM 0 HG2 PRO A 5 -11.500 -1.858 -7.000 1.00 0.72 H new ATOM 0 HG3 PRO A 5 -10.903 -1.981 -8.643 1.00 0.72 H new ATOM 0 HD2 PRO A 5 -9.855 -3.486 -6.642 1.00 0.51 H new ATOM 0 HD3 PRO A 5 -8.862 -2.929 -7.974 1.00 0.51 H new ATOM 79 N GLY A 6 -8.348 1.698 -5.433 1.00 0.25 N ATOM 80 CA GLY A 6 -8.354 2.593 -4.297 1.00 0.25 C ATOM 81 C GLY A 6 -7.135 2.409 -3.414 1.00 0.21 C ATOM 82 O GLY A 6 -6.870 3.234 -2.541 1.00 0.35 O ATOM 0 H GLY A 6 -7.723 1.975 -6.190 1.00 0.25 H new ATOM 0 HA2 GLY A 6 -8.393 3.624 -4.649 1.00 0.25 H new ATOM 0 HA3 GLY A 6 -9.256 2.423 -3.708 1.00 0.25 H new ATOM 86 N TRP A 7 -6.388 1.331 -3.635 1.00 0.18 N ATOM 87 CA TRP A 7 -5.122 1.133 -2.942 1.00 0.20 C ATOM 88 C TRP A 7 -3.957 1.532 -3.828 1.00 0.27 C ATOM 89 O TRP A 7 -3.769 0.982 -4.914 1.00 0.48 O ATOM 90 CB TRP A 7 -4.952 -0.319 -2.501 1.00 0.23 C ATOM 91 CG TRP A 7 -5.757 -0.659 -1.294 1.00 0.21 C ATOM 92 CD1 TRP A 7 -6.954 -1.307 -1.266 1.00 0.23 C ATOM 93 CD2 TRP A 7 -5.433 -0.344 0.061 1.00 0.26 C ATOM 94 NE1 TRP A 7 -7.384 -1.440 0.028 1.00 0.28 N ATOM 95 CE2 TRP A 7 -6.472 -0.847 0.863 1.00 0.30 C ATOM 96 CE3 TRP A 7 -4.359 0.314 0.675 1.00 0.33 C ATOM 97 CZ2 TRP A 7 -6.469 -0.713 2.249 1.00 0.39 C ATOM 98 CZ3 TRP A 7 -4.362 0.452 2.048 1.00 0.41 C ATOM 99 CH2 TRP A 7 -5.409 -0.061 2.823 1.00 0.43 C ATOM 0 H TRP A 7 -6.637 0.586 -4.285 1.00 0.18 H new ATOM 0 HA TRP A 7 -5.134 1.768 -2.056 1.00 0.20 H new ATOM 0 HB2 TRP A 7 -5.240 -0.978 -3.320 1.00 0.23 H new ATOM 0 HB3 TRP A 7 -3.899 -0.509 -2.294 1.00 0.23 H new ATOM 0 HD1 TRP A 7 -7.486 -1.664 -2.136 1.00 0.23 H new ATOM 0 HE1 TRP A 7 -8.243 -1.905 0.322 1.00 0.28 H new ATOM 0 HE3 TRP A 7 -3.544 0.706 0.085 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 -7.274 -1.109 2.851 1.00 0.39 H new ATOM 0 HZ3 TRP A 7 -3.544 0.964 2.532 1.00 0.41 H new ATOM 0 HH2 TRP A 7 -5.381 0.060 3.896 1.00 0.43 H new ATOM 110 N GLU A 8 -3.177 2.484 -3.354 1.00 0.31 N ATOM 111 CA GLU A 8 -2.037 2.980 -4.097 1.00 0.38 C ATOM 112 C GLU A 8 -0.755 2.822 -3.288 1.00 0.26 C ATOM 113 O GLU A 8 -0.651 3.330 -2.169 1.00 0.33 O ATOM 114 CB GLU A 8 -2.247 4.454 -4.458 1.00 0.60 C ATOM 115 CG GLU A 8 -3.408 4.702 -5.411 1.00 1.16 C ATOM 116 CD GLU A 8 -3.229 4.004 -6.743 1.00 1.30 C ATOM 117 OE1 GLU A 8 -2.095 4.002 -7.267 1.00 1.71 O ATOM 118 OE2 GLU A 8 -4.224 3.462 -7.277 1.00 1.84 O ATOM 0 H GLU A 8 -3.315 2.933 -2.448 1.00 0.31 H new ATOM 0 HA GLU A 8 -1.943 2.396 -5.012 1.00 0.38 H new ATOM 0 HB2 GLU A 8 -2.415 5.021 -3.542 1.00 0.60 H new ATOM 0 HB3 GLU A 8 -1.333 4.840 -4.908 1.00 0.60 H new ATOM 0 HG2 GLU A 8 -4.333 4.360 -4.947 1.00 1.16 H new ATOM 0 HG3 GLU A 8 -3.513 5.774 -5.578 1.00 1.16 H new ATOM 125 N ARG A 9 0.209 2.098 -3.843 1.00 0.33 N ATOM 126 CA ARG A 9 1.530 2.009 -3.237 1.00 0.33 C ATOM 127 C ARG A 9 2.337 3.217 -3.661 1.00 0.34 C ATOM 128 O ARG A 9 2.772 3.306 -4.807 1.00 0.43 O ATOM 129 CB ARG A 9 2.266 0.739 -3.665 1.00 0.52 C ATOM 130 CG ARG A 9 1.603 -0.547 -3.214 1.00 1.10 C ATOM 131 CD ARG A 9 2.444 -1.761 -3.582 1.00 1.64 C ATOM 132 NE ARG A 9 2.597 -1.899 -5.028 1.00 1.91 N ATOM 133 CZ ARG A 9 3.508 -2.676 -5.616 1.00 2.50 C ATOM 134 NH1 ARG A 9 4.409 -3.328 -4.889 1.00 2.96 N ATOM 135 NH2 ARG A 9 3.537 -2.783 -6.935 1.00 3.20 N ATOM 0 H ARG A 9 0.101 1.567 -4.707 1.00 0.33 H new ATOM 0 HA ARG A 9 1.411 1.977 -2.154 1.00 0.33 H new ATOM 0 HB2 ARG A 9 2.349 0.730 -4.752 1.00 0.52 H new ATOM 0 HB3 ARG A 9 3.281 0.770 -3.268 1.00 0.52 H new ATOM 0 HG2 ARG A 9 1.450 -0.521 -2.135 1.00 1.10 H new ATOM 0 HG3 ARG A 9 0.618 -0.631 -3.673 1.00 1.10 H new ATOM 0 HD2 ARG A 9 3.427 -1.675 -3.119 1.00 1.64 H new ATOM 0 HD3 ARG A 9 1.979 -2.661 -3.179 1.00 1.64 H new ATOM 0 HE ARG A 9 1.966 -1.367 -5.627 1.00 1.91 H new ATOM 0 HH11 ARG A 9 4.408 -3.236 -3.873 1.00 2.96 H new ATOM 0 HH12 ARG A 9 5.102 -3.920 -5.347 1.00 2.96 H new ATOM 0 HH21 ARG A 9 2.862 -2.271 -7.503 1.00 3.20 H new ATOM 0 HH22 ARG A 9 4.234 -3.377 -7.383 1.00 3.20 H new ATOM 149 N ARG A 10 2.535 4.152 -2.754 1.00 0.38 N ATOM 150 CA ARG A 10 3.186 5.391 -3.118 1.00 0.51 C ATOM 151 C ARG A 10 4.576 5.478 -2.519 1.00 0.49 C ATOM 152 O ARG A 10 4.787 5.179 -1.343 1.00 0.54 O ATOM 153 CB ARG A 10 2.359 6.600 -2.686 1.00 0.67 C ATOM 154 CG ARG A 10 0.906 6.546 -3.133 1.00 0.84 C ATOM 155 CD ARG A 10 0.220 7.893 -2.974 1.00 1.04 C ATOM 156 NE ARG A 10 0.677 8.857 -3.973 1.00 1.37 N ATOM 157 CZ ARG A 10 0.885 10.153 -3.732 1.00 1.66 C ATOM 158 NH1 ARG A 10 0.645 10.666 -2.530 1.00 1.61 N ATOM 159 NH2 ARG A 10 1.316 10.938 -4.709 1.00 2.27 N ATOM 0 H ARG A 10 2.259 4.079 -1.775 1.00 0.38 H new ATOM 0 HA ARG A 10 3.273 5.400 -4.204 1.00 0.51 H new ATOM 0 HB2 ARG A 10 2.392 6.680 -1.599 1.00 0.67 H new ATOM 0 HB3 ARG A 10 2.818 7.504 -3.086 1.00 0.67 H new ATOM 0 HG2 ARG A 10 0.857 6.233 -4.176 1.00 0.84 H new ATOM 0 HG3 ARG A 10 0.373 5.795 -2.550 1.00 0.84 H new ATOM 0 HD2 ARG A 10 -0.859 7.764 -3.061 1.00 1.04 H new ATOM 0 HD3 ARG A 10 0.415 8.284 -1.976 1.00 1.04 H new ATOM 0 HE ARG A 10 0.849 8.516 -4.919 1.00 1.37 H new ATOM 0 HH11 ARG A 10 0.298 10.068 -1.780 1.00 1.61 H new ATOM 0 HH12 ARG A 10 0.808 11.658 -2.357 1.00 1.61 H new ATOM 0 HH21 ARG A 10 1.486 10.551 -5.637 1.00 2.27 H new ATOM 0 HH22 ARG A 10 1.477 11.930 -4.533 1.00 2.27 H new ATOM 173 N THR A 11 5.518 5.882 -3.346 1.00 0.58 N ATOM 174 CA THR A 11 6.878 6.096 -2.910 1.00 0.65 C ATOM 175 C THR A 11 7.159 7.588 -2.871 1.00 0.76 C ATOM 176 O THR A 11 7.099 8.268 -3.898 1.00 0.87 O ATOM 177 CB THR A 11 7.882 5.402 -3.855 1.00 0.74 C ATOM 178 OG1 THR A 11 7.619 5.768 -5.218 1.00 1.33 O ATOM 179 CG2 THR A 11 7.803 3.892 -3.718 1.00 1.06 C ATOM 0 H THR A 11 5.361 6.070 -4.336 1.00 0.58 H new ATOM 0 HA THR A 11 6.997 5.666 -1.916 1.00 0.65 H new ATOM 0 HB THR A 11 8.883 5.730 -3.576 1.00 0.74 H new ATOM 0 HG1 THR A 11 7.403 6.723 -5.264 1.00 1.33 H new ATOM 0 HG21 THR A 11 8.520 3.427 -4.394 1.00 1.06 H new ATOM 0 HG22 THR A 11 8.035 3.607 -2.692 1.00 1.06 H new ATOM 0 HG23 THR A 11 6.797 3.556 -3.969 1.00 1.06 H new ATOM 187 N ASP A 12 7.449 8.105 -1.689 1.00 0.87 N ATOM 188 CA ASP A 12 7.662 9.537 -1.541 1.00 1.12 C ATOM 189 C ASP A 12 9.146 9.863 -1.500 1.00 1.15 C ATOM 190 O ASP A 12 9.726 10.266 -2.508 1.00 1.51 O ATOM 191 CB ASP A 12 6.968 10.069 -0.287 1.00 1.38 C ATOM 192 CG ASP A 12 6.928 11.583 -0.260 1.00 1.60 C ATOM 193 OD1 ASP A 12 6.091 12.166 -0.978 1.00 2.22 O ATOM 194 OD2 ASP A 12 7.730 12.196 0.479 1.00 1.94 O ATOM 0 H ASP A 12 7.542 7.565 -0.829 1.00 0.87 H new ATOM 0 HA ASP A 12 7.224 10.028 -2.410 1.00 1.12 H new ATOM 0 HB2 ASP A 12 5.951 9.679 -0.242 1.00 1.38 H new ATOM 0 HB3 ASP A 12 7.489 9.704 0.598 1.00 1.38 H new ATOM 199 N VAL A 13 9.769 9.653 -0.345 1.00 1.33 N ATOM 200 CA VAL A 13 11.176 9.993 -0.160 1.00 1.57 C ATOM 201 C VAL A 13 12.093 8.903 -0.732 1.00 1.66 C ATOM 202 O VAL A 13 12.979 8.390 -0.048 1.00 1.86 O ATOM 203 CB VAL A 13 11.507 10.229 1.332 1.00 2.25 C ATOM 204 CG1 VAL A 13 12.855 10.913 1.491 1.00 2.62 C ATOM 205 CG2 VAL A 13 10.418 11.046 2.004 1.00 2.93 C ATOM 0 H VAL A 13 9.322 9.249 0.478 1.00 1.33 H new ATOM 0 HA VAL A 13 11.355 10.920 -0.706 1.00 1.57 H new ATOM 0 HB VAL A 13 11.559 9.255 1.819 1.00 2.25 H new ATOM 0 HG11 VAL A 13 13.062 11.067 2.550 1.00 2.62 H new ATOM 0 HG12 VAL A 13 13.634 10.287 1.056 1.00 2.62 H new ATOM 0 HG13 VAL A 13 12.837 11.876 0.981 1.00 2.62 H new ATOM 0 HG21 VAL A 13 10.673 11.199 3.053 1.00 2.93 H new ATOM 0 HG22 VAL A 13 10.329 12.012 1.507 1.00 2.93 H new ATOM 0 HG23 VAL A 13 9.469 10.514 1.935 1.00 2.93 H new ATOM 215 N GLU A 14 11.820 8.536 -1.982 1.00 2.14 N ATOM 216 CA GLU A 14 12.646 7.607 -2.757 1.00 2.74 C ATOM 217 C GLU A 14 13.016 6.350 -1.971 1.00 2.15 C ATOM 218 O GLU A 14 14.194 6.058 -1.761 1.00 2.37 O ATOM 219 CB GLU A 14 13.905 8.315 -3.253 1.00 3.62 C ATOM 220 CG GLU A 14 13.603 9.567 -4.058 1.00 4.50 C ATOM 221 CD GLU A 14 14.837 10.188 -4.674 1.00 5.58 C ATOM 222 OE1 GLU A 14 15.552 10.926 -3.961 1.00 5.89 O ATOM 223 OE2 GLU A 14 15.096 9.949 -5.870 1.00 6.33 O ATOM 0 H GLU A 14 11.008 8.879 -2.494 1.00 2.14 H new ATOM 0 HA GLU A 14 12.050 7.281 -3.609 1.00 2.74 H new ATOM 0 HB2 GLU A 14 14.527 8.581 -2.398 1.00 3.62 H new ATOM 0 HB3 GLU A 14 14.485 7.626 -3.867 1.00 3.62 H new ATOM 0 HG2 GLU A 14 12.894 9.321 -4.849 1.00 4.50 H new ATOM 0 HG3 GLU A 14 13.119 10.299 -3.412 1.00 4.50 H new ATOM 230 N GLY A 16 12.012 5.602 -1.545 1.00 1.65 N ATOM 231 CA GLY A 16 12.270 4.375 -0.818 1.00 1.40 C ATOM 232 C GLY A 16 11.169 4.044 0.161 1.00 1.12 C ATOM 233 O GLY A 16 10.814 2.880 0.336 1.00 1.29 O ATOM 0 H GLY A 16 11.026 5.820 -1.688 1.00 1.65 H new ATOM 0 HA2 GLY A 16 12.383 3.553 -1.525 1.00 1.40 H new ATOM 0 HA3 GLY A 16 13.215 4.465 -0.282 1.00 1.40 H new ATOM 237 N LYS A 17 10.628 5.066 0.806 1.00 0.90 N ATOM 238 CA LYS A 17 9.539 4.875 1.749 1.00 0.80 C ATOM 239 C LYS A 17 8.250 4.590 0.992 1.00 0.65 C ATOM 240 O LYS A 17 7.632 5.502 0.439 1.00 0.71 O ATOM 241 CB LYS A 17 9.360 6.107 2.651 1.00 0.97 C ATOM 242 CG LYS A 17 10.569 6.436 3.523 1.00 1.17 C ATOM 243 CD LYS A 17 11.695 7.071 2.722 1.00 1.75 C ATOM 244 CE LYS A 17 12.910 7.371 3.584 1.00 2.16 C ATOM 245 NZ LYS A 17 13.504 6.138 4.163 1.00 2.84 N ATOM 0 H LYS A 17 10.926 6.035 0.693 1.00 0.90 H new ATOM 0 HA LYS A 17 9.783 4.025 2.387 1.00 0.80 H new ATOM 0 HB2 LYS A 17 9.134 6.970 2.025 1.00 0.97 H new ATOM 0 HB3 LYS A 17 8.496 5.947 3.296 1.00 0.97 H new ATOM 0 HG2 LYS A 17 10.266 7.113 4.322 1.00 1.17 H new ATOM 0 HG3 LYS A 17 10.932 5.525 3.998 1.00 1.17 H new ATOM 0 HD2 LYS A 17 11.983 6.403 1.910 1.00 1.75 H new ATOM 0 HD3 LYS A 17 11.338 7.994 2.265 1.00 1.75 H new ATOM 0 HE2 LYS A 17 13.660 7.887 2.985 1.00 2.16 H new ATOM 0 HE3 LYS A 17 12.624 8.048 4.389 1.00 2.16 H new ATOM 0 HZ1 LYS A 17 14.435 6.359 4.570 1.00 2.84 H new ATOM 0 HZ2 LYS A 17 12.879 5.768 4.908 1.00 2.84 H new ATOM 0 HZ3 LYS A 17 13.614 5.422 3.417 1.00 2.84 H new ATOM 259 N VAL A 18 7.875 3.320 0.946 1.00 0.61 N ATOM 260 CA VAL A 18 6.676 2.901 0.243 1.00 0.49 C ATOM 261 C VAL A 18 5.522 2.759 1.223 1.00 0.38 C ATOM 262 O VAL A 18 5.411 1.747 1.917 1.00 0.45 O ATOM 263 CB VAL A 18 6.875 1.544 -0.474 1.00 0.65 C ATOM 264 CG1 VAL A 18 5.714 1.253 -1.413 1.00 1.13 C ATOM 265 CG2 VAL A 18 8.200 1.505 -1.223 1.00 1.37 C ATOM 0 H VAL A 18 8.389 2.559 1.391 1.00 0.61 H new ATOM 0 HA VAL A 18 6.457 3.665 -0.503 1.00 0.49 H new ATOM 0 HB VAL A 18 6.900 0.765 0.288 1.00 0.65 H new ATOM 0 HG11 VAL A 18 5.876 0.294 -1.906 1.00 1.13 H new ATOM 0 HG12 VAL A 18 4.786 1.216 -0.843 1.00 1.13 H new ATOM 0 HG13 VAL A 18 5.647 2.040 -2.164 1.00 1.13 H new ATOM 0 HG21 VAL A 18 8.311 0.539 -1.716 1.00 1.37 H new ATOM 0 HG22 VAL A 18 8.219 2.298 -1.970 1.00 1.37 H new ATOM 0 HG23 VAL A 18 9.020 1.649 -0.520 1.00 1.37 H new ATOM 275 N TYR A 19 4.678 3.773 1.293 1.00 0.29 N ATOM 276 CA TYR A 19 3.513 3.715 2.154 1.00 0.28 C ATOM 277 C TYR A 19 2.292 3.326 1.336 1.00 0.25 C ATOM 278 O TYR A 19 2.151 3.734 0.179 1.00 0.36 O ATOM 279 CB TYR A 19 3.286 5.049 2.880 1.00 0.36 C ATOM 280 CG TYR A 19 3.097 6.241 1.966 1.00 0.42 C ATOM 281 CD1 TYR A 19 4.190 6.919 1.440 1.00 0.53 C ATOM 282 CD2 TYR A 19 1.825 6.681 1.621 1.00 0.47 C ATOM 283 CE1 TYR A 19 4.022 7.999 0.596 1.00 0.66 C ATOM 284 CE2 TYR A 19 1.649 7.763 0.780 1.00 0.58 C ATOM 285 CZ TYR A 19 2.744 8.443 0.307 1.00 0.67 C ATOM 286 OH TYR A 19 2.578 9.490 -0.571 1.00 0.81 O ATOM 0 H TYR A 19 4.777 4.641 0.767 1.00 0.29 H new ATOM 0 HA TYR A 19 3.684 2.957 2.919 1.00 0.28 H new ATOM 0 HB2 TYR A 19 2.408 4.955 3.519 1.00 0.36 H new ATOM 0 HB3 TYR A 19 4.137 5.241 3.534 1.00 0.36 H new ATOM 0 HD1 TYR A 19 5.188 6.596 1.696 1.00 0.53 H new ATOM 0 HD2 TYR A 19 0.960 6.169 2.016 1.00 0.47 H new ATOM 0 HE1 TYR A 19 4.881 8.493 0.165 1.00 0.66 H new ATOM 0 HE2 TYR A 19 0.654 8.073 0.496 1.00 0.58 H new ATOM 0 HH TYR A 19 3.308 9.487 -1.225 1.00 0.81 H new ATOM 296 N TYR A 20 1.428 2.517 1.922 1.00 0.17 N ATOM 297 CA TYR A 20 0.254 2.038 1.225 1.00 0.17 C ATOM 298 C TYR A 20 -0.944 2.886 1.614 1.00 0.18 C ATOM 299 O TYR A 20 -1.332 2.940 2.784 1.00 0.19 O ATOM 300 CB TYR A 20 0.032 0.558 1.554 1.00 0.19 C ATOM 301 CG TYR A 20 1.270 -0.284 1.317 1.00 0.24 C ATOM 302 CD1 TYR A 20 2.239 -0.433 2.305 1.00 0.37 C ATOM 303 CD2 TYR A 20 1.484 -0.909 0.100 1.00 0.33 C ATOM 304 CE1 TYR A 20 3.379 -1.186 2.085 1.00 0.43 C ATOM 305 CE2 TYR A 20 2.620 -1.662 -0.130 1.00 0.39 C ATOM 306 CZ TYR A 20 3.565 -1.799 0.864 1.00 0.37 C ATOM 307 OH TYR A 20 4.699 -2.545 0.630 1.00 0.47 O ATOM 0 H TYR A 20 1.520 2.179 2.880 1.00 0.17 H new ATOM 0 HA TYR A 20 0.393 2.124 0.147 1.00 0.17 H new ATOM 0 HB2 TYR A 20 -0.273 0.463 2.596 1.00 0.19 H new ATOM 0 HB3 TYR A 20 -0.787 0.173 0.946 1.00 0.19 H new ATOM 0 HD1 TYR A 20 2.098 0.048 3.262 1.00 0.37 H new ATOM 0 HD2 TYR A 20 0.749 -0.806 -0.685 1.00 0.33 H new ATOM 0 HE1 TYR A 20 4.118 -1.293 2.865 1.00 0.43 H new ATOM 0 HE2 TYR A 20 2.767 -2.142 -1.086 1.00 0.39 H new ATOM 0 HH TYR A 20 4.670 -2.907 -0.280 1.00 0.47 H new ATOM 317 N PHE A 21 -1.509 3.560 0.631 1.00 0.20 N ATOM 318 CA PHE A 21 -2.573 4.511 0.877 1.00 0.22 C ATOM 319 C PHE A 21 -3.879 4.056 0.241 1.00 0.20 C ATOM 320 O PHE A 21 -3.959 3.861 -0.972 1.00 0.19 O ATOM 321 CB PHE A 21 -2.168 5.891 0.340 1.00 0.25 C ATOM 322 CG PHE A 21 -3.229 6.949 0.483 1.00 0.30 C ATOM 323 CD1 PHE A 21 -3.711 7.307 1.733 1.00 0.62 C ATOM 324 CD2 PHE A 21 -3.736 7.593 -0.633 1.00 0.46 C ATOM 325 CE1 PHE A 21 -4.675 8.286 1.863 1.00 0.71 C ATOM 326 CE2 PHE A 21 -4.703 8.571 -0.509 1.00 0.54 C ATOM 327 CZ PHE A 21 -5.174 8.920 0.742 1.00 0.54 C ATOM 0 H PHE A 21 -1.246 3.465 -0.350 1.00 0.20 H new ATOM 0 HA PHE A 21 -2.734 4.576 1.953 1.00 0.22 H new ATOM 0 HB2 PHE A 21 -1.270 6.221 0.862 1.00 0.25 H new ATOM 0 HB3 PHE A 21 -1.907 5.795 -0.714 1.00 0.25 H new ATOM 0 HD1 PHE A 21 -3.328 6.814 2.614 1.00 0.62 H new ATOM 0 HD2 PHE A 21 -3.370 7.327 -1.614 1.00 0.46 H new ATOM 0 HE1 PHE A 21 -5.040 8.557 2.843 1.00 0.71 H new ATOM 0 HE2 PHE A 21 -5.091 9.063 -1.389 1.00 0.54 H new ATOM 0 HZ PHE A 21 -5.929 9.685 0.843 1.00 0.54 H new ATOM 337 N ASN A 22 -4.889 3.865 1.074 1.00 0.27 N ATOM 338 CA ASN A 22 -6.233 3.604 0.590 1.00 0.31 C ATOM 339 C ASN A 22 -6.941 4.938 0.413 1.00 0.28 C ATOM 340 O ASN A 22 -7.261 5.611 1.388 1.00 0.34 O ATOM 341 CB ASN A 22 -7.005 2.690 1.562 1.00 0.43 C ATOM 342 CG ASN A 22 -8.416 2.352 1.086 1.00 0.50 C ATOM 343 OD1 ASN A 22 -9.032 3.096 0.330 1.00 0.75 O ATOM 344 ND2 ASN A 22 -8.946 1.231 1.546 1.00 0.79 N ATOM 0 H ASN A 22 -4.802 3.886 2.090 1.00 0.27 H new ATOM 0 HA ASN A 22 -6.187 3.081 -0.365 1.00 0.31 H new ATOM 0 HB2 ASN A 22 -6.445 1.765 1.701 1.00 0.43 H new ATOM 0 HB3 ASN A 22 -7.065 3.176 2.536 1.00 0.43 H new ATOM 0 HD21 ASN A 22 -9.892 0.965 1.273 1.00 0.79 H new ATOM 0 HD22 ASN A 22 -8.409 0.633 2.173 1.00 0.79 H new ATOM 351 N VAL A 23 -7.169 5.314 -0.837 1.00 0.27 N ATOM 352 CA VAL A 23 -7.733 6.619 -1.171 1.00 0.30 C ATOM 353 C VAL A 23 -9.191 6.719 -0.725 1.00 0.34 C ATOM 354 O VAL A 23 -9.739 7.811 -0.579 1.00 0.45 O ATOM 355 CB VAL A 23 -7.647 6.882 -2.693 1.00 0.36 C ATOM 356 CG1 VAL A 23 -8.004 8.326 -3.021 1.00 0.46 C ATOM 357 CG2 VAL A 23 -6.264 6.537 -3.222 1.00 0.35 C ATOM 0 H VAL A 23 -6.970 4.727 -1.647 1.00 0.27 H new ATOM 0 HA VAL A 23 -7.148 7.371 -0.642 1.00 0.30 H new ATOM 0 HB VAL A 23 -8.373 6.236 -3.186 1.00 0.36 H new ATOM 0 HG11 VAL A 23 -7.935 8.482 -4.098 1.00 0.46 H new ATOM 0 HG12 VAL A 23 -9.021 8.534 -2.688 1.00 0.46 H new ATOM 0 HG13 VAL A 23 -7.312 8.997 -2.512 1.00 0.46 H new ATOM 0 HG21 VAL A 23 -6.226 6.730 -4.294 1.00 0.35 H new ATOM 0 HG22 VAL A 23 -5.518 7.150 -2.717 1.00 0.35 H new ATOM 0 HG23 VAL A 23 -6.055 5.484 -3.035 1.00 0.35 H new ATOM 367 N ARG A 24 -9.810 5.574 -0.491 1.00 0.33 N ATOM 368 CA ARG A 24 -11.221 5.530 -0.139 1.00 0.42 C ATOM 369 C ARG A 24 -11.436 5.816 1.343 1.00 0.34 C ATOM 370 O ARG A 24 -12.372 6.523 1.712 1.00 0.44 O ATOM 371 CB ARG A 24 -11.808 4.169 -0.517 1.00 0.54 C ATOM 372 CG ARG A 24 -11.672 3.868 -1.998 1.00 0.70 C ATOM 373 CD ARG A 24 -12.208 2.496 -2.360 1.00 0.90 C ATOM 374 NE ARG A 24 -12.218 2.302 -3.806 1.00 1.79 N ATOM 375 CZ ARG A 24 -13.101 1.558 -4.455 1.00 2.25 C ATOM 376 NH1 ARG A 24 -14.068 0.932 -3.792 1.00 1.96 N ATOM 377 NH2 ARG A 24 -13.030 1.456 -5.776 1.00 3.29 N ATOM 0 H ARG A 24 -9.358 4.661 -0.538 1.00 0.33 H new ATOM 0 HA ARG A 24 -11.737 6.309 -0.699 1.00 0.42 H new ATOM 0 HB2 ARG A 24 -11.307 3.389 0.056 1.00 0.54 H new ATOM 0 HB3 ARG A 24 -12.862 4.142 -0.239 1.00 0.54 H new ATOM 0 HG2 ARG A 24 -12.206 4.626 -2.571 1.00 0.70 H new ATOM 0 HG3 ARG A 24 -10.622 3.932 -2.284 1.00 0.70 H new ATOM 0 HD2 ARG A 24 -11.595 1.727 -1.891 1.00 0.90 H new ATOM 0 HD3 ARG A 24 -13.218 2.381 -1.967 1.00 0.90 H new ATOM 0 HE ARG A 24 -11.497 2.771 -4.354 1.00 1.79 H new ATOM 0 HH11 ARG A 24 -14.133 1.023 -2.778 1.00 1.96 H new ATOM 0 HH12 ARG A 24 -14.745 0.360 -4.297 1.00 1.96 H new ATOM 0 HH21 ARG A 24 -12.298 1.949 -6.287 1.00 3.29 H new ATOM 0 HH22 ARG A 24 -13.708 0.884 -6.281 1.00 3.29 H new ATOM 391 N THR A 25 -10.574 5.268 2.187 1.00 0.30 N ATOM 392 CA THR A 25 -10.684 5.477 3.623 1.00 0.32 C ATOM 393 C THR A 25 -9.668 6.502 4.120 1.00 0.28 C ATOM 394 O THR A 25 -9.706 6.918 5.282 1.00 0.33 O ATOM 395 CB THR A 25 -10.490 4.160 4.390 1.00 0.44 C ATOM 396 OG1 THR A 25 -9.261 3.541 3.985 1.00 1.33 O ATOM 397 CG2 THR A 25 -11.651 3.209 4.143 1.00 1.14 C ATOM 0 H THR A 25 -9.793 4.677 1.903 1.00 0.30 H new ATOM 0 HA THR A 25 -11.688 5.858 3.810 1.00 0.32 H new ATOM 0 HB THR A 25 -10.453 4.385 5.456 1.00 0.44 H new ATOM 0 HG1 THR A 25 -8.548 3.791 4.609 1.00 1.33 H new ATOM 0 HG21 THR A 25 -11.489 2.285 4.697 1.00 1.14 H new ATOM 0 HG22 THR A 25 -12.579 3.674 4.476 1.00 1.14 H new ATOM 0 HG23 THR A 25 -11.719 2.986 3.078 1.00 1.14 H new ATOM 405 N LEU A 26 -8.764 6.903 3.222 1.00 0.26 N ATOM 406 CA LEU A 26 -7.691 7.846 3.540 1.00 0.33 C ATOM 407 C LEU A 26 -6.751 7.260 4.588 1.00 0.36 C ATOM 408 O LEU A 26 -6.320 7.952 5.510 1.00 0.59 O ATOM 409 CB LEU A 26 -8.245 9.197 4.015 1.00 0.45 C ATOM 410 CG LEU A 26 -8.808 10.107 2.918 1.00 1.05 C ATOM 411 CD1 LEU A 26 -10.105 9.554 2.342 1.00 1.64 C ATOM 412 CD2 LEU A 26 -9.024 11.510 3.460 1.00 1.84 C ATOM 0 H LEU A 26 -8.756 6.582 2.254 1.00 0.26 H new ATOM 0 HA LEU A 26 -7.129 8.021 2.623 1.00 0.33 H new ATOM 0 HB2 LEU A 26 -9.032 9.010 4.745 1.00 0.45 H new ATOM 0 HB3 LEU A 26 -7.450 9.733 4.534 1.00 0.45 H new ATOM 0 HG LEU A 26 -8.078 10.146 2.109 1.00 1.05 H new ATOM 0 HD11 LEU A 26 -10.475 10.226 1.567 1.00 1.64 H new ATOM 0 HD12 LEU A 26 -9.921 8.570 1.912 1.00 1.64 H new ATOM 0 HD13 LEU A 26 -10.849 9.470 3.135 1.00 1.64 H new ATOM 0 HD21 LEU A 26 -9.424 12.147 2.671 1.00 1.84 H new ATOM 0 HD22 LEU A 26 -9.729 11.475 4.291 1.00 1.84 H new ATOM 0 HD23 LEU A 26 -8.074 11.916 3.807 1.00 1.84 H new ATOM 424 N THR A 27 -6.429 5.987 4.429 1.00 0.30 N ATOM 425 CA THR A 27 -5.584 5.291 5.383 1.00 0.37 C ATOM 426 C THR A 27 -4.182 5.075 4.820 1.00 0.28 C ATOM 427 O THR A 27 -4.022 4.518 3.735 1.00 0.28 O ATOM 428 CB THR A 27 -6.192 3.924 5.746 1.00 0.51 C ATOM 429 OG1 THR A 27 -7.583 4.083 6.049 1.00 0.65 O ATOM 430 CG2 THR A 27 -5.479 3.302 6.939 1.00 0.65 C ATOM 0 H THR A 27 -6.742 5.414 3.645 1.00 0.30 H new ATOM 0 HA THR A 27 -5.518 5.913 6.276 1.00 0.37 H new ATOM 0 HB THR A 27 -6.071 3.259 4.891 1.00 0.51 H new ATOM 0 HG1 THR A 27 -7.969 3.212 6.278 1.00 0.65 H new ATOM 0 HG21 THR A 27 -5.931 2.338 7.171 1.00 0.65 H new ATOM 0 HG22 THR A 27 -4.425 3.160 6.700 1.00 0.65 H new ATOM 0 HG23 THR A 27 -5.570 3.962 7.802 1.00 0.65 H new ATOM 438 N THR A 28 -3.178 5.526 5.559 1.00 0.28 N ATOM 439 CA THR A 28 -1.792 5.278 5.199 1.00 0.28 C ATOM 440 C THR A 28 -1.174 4.270 6.157 1.00 0.30 C ATOM 441 O THR A 28 -0.969 4.556 7.339 1.00 0.44 O ATOM 442 CB THR A 28 -0.964 6.578 5.207 1.00 0.40 C ATOM 443 OG1 THR A 28 -1.468 7.481 6.201 1.00 1.35 O ATOM 444 CG2 THR A 28 -0.987 7.247 3.844 1.00 1.13 C ATOM 0 H THR A 28 -3.300 6.068 6.415 1.00 0.28 H new ATOM 0 HA THR A 28 -1.780 4.874 4.187 1.00 0.28 H new ATOM 0 HB THR A 28 0.067 6.319 5.446 1.00 0.40 H new ATOM 0 HG1 THR A 28 -0.933 8.302 6.198 1.00 1.35 H new ATOM 0 HG21 THR A 28 -0.395 8.162 3.878 1.00 1.13 H new ATOM 0 HG22 THR A 28 -0.567 6.570 3.100 1.00 1.13 H new ATOM 0 HG23 THR A 28 -2.015 7.490 3.575 1.00 1.13 H new ATOM 452 N THR A 29 -0.895 3.084 5.649 1.00 0.22 N ATOM 453 CA THR A 29 -0.351 2.015 6.468 1.00 0.26 C ATOM 454 C THR A 29 0.889 1.414 5.810 1.00 0.20 C ATOM 455 O THR A 29 1.104 1.577 4.606 1.00 0.21 O ATOM 456 CB THR A 29 -1.418 0.921 6.705 1.00 0.37 C ATOM 457 OG1 THR A 29 -0.871 -0.160 7.469 1.00 0.46 O ATOM 458 CG2 THR A 29 -1.966 0.390 5.387 1.00 0.36 C ATOM 0 H THR A 29 -1.036 2.835 4.670 1.00 0.22 H new ATOM 0 HA THR A 29 -0.062 2.433 7.432 1.00 0.26 H new ATOM 0 HB THR A 29 -2.236 1.376 7.263 1.00 0.37 H new ATOM 0 HG1 THR A 29 -1.599 -0.671 7.880 1.00 0.46 H new ATOM 0 HG21 THR A 29 -2.714 -0.377 5.587 1.00 0.36 H new ATOM 0 HG22 THR A 29 -2.424 1.206 4.828 1.00 0.36 H new ATOM 0 HG23 THR A 29 -1.153 -0.039 4.801 1.00 0.36 H new ATOM 466 N TRP A 30 1.714 0.748 6.607 1.00 0.25 N ATOM 467 CA TRP A 30 2.887 0.064 6.090 1.00 0.25 C ATOM 468 C TRP A 30 2.527 -1.377 5.768 1.00 0.34 C ATOM 469 O TRP A 30 3.348 -2.148 5.265 1.00 0.59 O ATOM 470 CB TRP A 30 4.041 0.118 7.096 1.00 0.29 C ATOM 471 CG TRP A 30 4.478 1.515 7.426 1.00 0.32 C ATOM 472 CD1 TRP A 30 4.220 2.200 8.577 1.00 0.50 C ATOM 473 CD2 TRP A 30 5.243 2.401 6.595 1.00 0.34 C ATOM 474 NE1 TRP A 30 4.779 3.454 8.516 1.00 0.58 N ATOM 475 CE2 TRP A 30 5.412 3.602 7.309 1.00 0.48 C ATOM 476 CE3 TRP A 30 5.804 2.294 5.317 1.00 0.41 C ATOM 477 CZ2 TRP A 30 6.116 4.685 6.790 1.00 0.59 C ATOM 478 CZ3 TRP A 30 6.500 3.373 4.804 1.00 0.54 C ATOM 479 CH2 TRP A 30 6.652 4.551 5.539 1.00 0.60 C ATOM 0 H TRP A 30 1.590 0.668 7.616 1.00 0.25 H new ATOM 0 HA TRP A 30 3.217 0.566 5.181 1.00 0.25 H new ATOM 0 HB2 TRP A 30 3.737 -0.386 8.013 1.00 0.29 H new ATOM 0 HB3 TRP A 30 4.890 -0.435 6.694 1.00 0.29 H new ATOM 0 HD1 TRP A 30 3.658 1.813 9.414 1.00 0.50 H new ATOM 0 HE1 TRP A 30 4.731 4.160 9.250 1.00 0.58 H new ATOM 0 HE3 TRP A 30 5.695 1.386 4.743 1.00 0.41 H new ATOM 0 HZ2 TRP A 30 6.235 5.598 7.355 1.00 0.59 H new ATOM 0 HZ3 TRP A 30 6.934 3.304 3.817 1.00 0.54 H new ATOM 0 HH2 TRP A 30 7.205 5.374 5.110 1.00 0.60 H new ATOM 490 N GLU A 31 1.286 -1.734 6.078 1.00 0.46 N ATOM 491 CA GLU A 31 0.734 -3.013 5.690 1.00 0.52 C ATOM 492 C GLU A 31 0.260 -2.944 4.249 1.00 0.41 C ATOM 493 O GLU A 31 -0.543 -2.081 3.894 1.00 0.44 O ATOM 494 CB GLU A 31 -0.443 -3.384 6.597 1.00 0.70 C ATOM 495 CG GLU A 31 -0.055 -4.149 7.855 1.00 1.25 C ATOM 496 CD GLU A 31 0.930 -3.406 8.731 1.00 1.99 C ATOM 497 OE1 GLU A 31 0.493 -2.516 9.490 1.00 2.30 O ATOM 498 OE2 GLU A 31 2.146 -3.682 8.644 1.00 2.85 O ATOM 0 H GLU A 31 0.642 -1.143 6.603 1.00 0.46 H new ATOM 0 HA GLU A 31 1.508 -3.774 5.788 1.00 0.52 H new ATOM 0 HB2 GLU A 31 -0.963 -2.471 6.888 1.00 0.70 H new ATOM 0 HB3 GLU A 31 -1.150 -3.985 6.025 1.00 0.70 H new ATOM 0 HG2 GLU A 31 -0.954 -4.363 8.433 1.00 1.25 H new ATOM 0 HG3 GLU A 31 0.376 -5.108 7.569 1.00 1.25 H new ATOM 505 N ARG A 32 0.770 -3.832 3.413 1.00 0.42 N ATOM 506 CA ARG A 32 0.343 -3.884 2.025 1.00 0.42 C ATOM 507 C ARG A 32 -1.126 -4.297 1.950 1.00 0.49 C ATOM 508 O ARG A 32 -1.575 -5.119 2.748 1.00 0.71 O ATOM 509 CB ARG A 32 1.225 -4.844 1.222 1.00 0.59 C ATOM 510 CG ARG A 32 1.262 -6.266 1.759 1.00 1.11 C ATOM 511 CD ARG A 32 2.213 -7.129 0.951 1.00 1.05 C ATOM 512 NE ARG A 32 1.837 -7.168 -0.461 1.00 1.74 N ATOM 513 CZ ARG A 32 2.680 -6.927 -1.466 1.00 2.15 C ATOM 514 NH1 ARG A 32 3.943 -6.596 -1.219 1.00 2.09 N ATOM 515 NH2 ARG A 32 2.260 -7.002 -2.724 1.00 3.14 N ATOM 0 H ARG A 32 1.476 -4.523 3.668 1.00 0.42 H new ATOM 0 HA ARG A 32 0.448 -2.892 1.586 1.00 0.42 H new ATOM 0 HB2 ARG A 32 0.870 -4.867 0.192 1.00 0.59 H new ATOM 0 HB3 ARG A 32 2.241 -4.451 1.200 1.00 0.59 H new ATOM 0 HG2 ARG A 32 1.573 -6.256 2.804 1.00 1.11 H new ATOM 0 HG3 ARG A 32 0.261 -6.696 1.729 1.00 1.11 H new ATOM 0 HD2 ARG A 32 3.227 -6.742 1.047 1.00 1.05 H new ATOM 0 HD3 ARG A 32 2.218 -8.141 1.355 1.00 1.05 H new ATOM 0 HE ARG A 32 0.869 -7.394 -0.692 1.00 1.74 H new ATOM 0 HH11 ARG A 32 4.273 -6.525 -0.256 1.00 2.09 H new ATOM 0 HH12 ARG A 32 4.583 -6.413 -1.992 1.00 2.09 H new ATOM 0 HH21 ARG A 32 1.290 -7.245 -2.924 1.00 3.14 H new ATOM 0 HH22 ARG A 32 2.908 -6.817 -3.490 1.00 3.14 H new ATOM 529 N PRO A 33 -1.877 -3.704 0.990 1.00 0.44 N ATOM 530 CA PRO A 33 -3.327 -3.887 0.821 1.00 0.59 C ATOM 531 C PRO A 33 -3.840 -5.252 1.264 1.00 0.83 C ATOM 532 O PRO A 33 -3.685 -6.255 0.568 1.00 0.96 O ATOM 533 CB PRO A 33 -3.490 -3.692 -0.679 1.00 0.58 C ATOM 534 CG PRO A 33 -2.516 -2.607 -0.991 1.00 0.55 C ATOM 535 CD PRO A 33 -1.353 -2.792 -0.045 1.00 0.42 C ATOM 0 HA PRO A 33 -3.905 -3.201 1.440 1.00 0.59 H new ATOM 0 HB2 PRO A 33 -3.265 -4.605 -1.230 1.00 0.58 H new ATOM 0 HB3 PRO A 33 -4.509 -3.405 -0.939 1.00 0.58 H new ATOM 0 HG2 PRO A 33 -2.186 -2.668 -2.028 1.00 0.55 H new ATOM 0 HG3 PRO A 33 -2.972 -1.626 -0.858 1.00 0.55 H new ATOM 0 HD2 PRO A 33 -0.489 -3.220 -0.553 1.00 0.42 H new ATOM 0 HD3 PRO A 33 -1.033 -1.843 0.384 1.00 0.42 H new ATOM 543 N THR A 34 -4.461 -5.261 2.433 1.00 1.14 N ATOM 544 CA THR A 34 -4.922 -6.479 3.055 1.00 1.48 C ATOM 545 C THR A 34 -6.226 -6.954 2.435 1.00 1.62 C ATOM 546 O THR A 34 -7.291 -6.389 2.692 1.00 2.26 O ATOM 547 CB THR A 34 -5.117 -6.254 4.563 1.00 1.99 C ATOM 548 OG1 THR A 34 -5.823 -5.023 4.770 1.00 2.73 O ATOM 549 CG2 THR A 34 -3.776 -6.204 5.286 1.00 2.17 C ATOM 0 H THR A 34 -4.657 -4.419 2.974 1.00 1.14 H new ATOM 0 HA THR A 34 -4.167 -7.248 2.894 1.00 1.48 H new ATOM 0 HB THR A 34 -5.692 -7.087 4.968 1.00 1.99 H new ATOM 0 HG1 THR A 34 -6.582 -4.974 4.152 1.00 2.73 H new ATOM 0 HG21 THR A 34 -3.943 -6.044 6.351 1.00 2.17 H new ATOM 0 HG22 THR A 34 -3.248 -7.146 5.139 1.00 2.17 H new ATOM 0 HG23 THR A 34 -3.177 -5.386 4.886 1.00 2.17 H new ATOM 557 N ILE A 35 -6.127 -7.977 1.599 1.00 1.72 N ATOM 558 CA ILE A 35 -7.293 -8.569 0.965 1.00 2.06 C ATOM 559 C ILE A 35 -8.216 -9.183 2.016 1.00 1.71 C ATOM 560 O ILE A 35 -7.853 -10.167 2.665 1.00 2.56 O ATOM 561 CB ILE A 35 -6.884 -9.654 -0.058 1.00 3.33 C ATOM 562 CG1 ILE A 35 -5.947 -9.060 -1.118 1.00 4.16 C ATOM 563 CG2 ILE A 35 -8.114 -10.270 -0.718 1.00 3.86 C ATOM 564 CD1 ILE A 35 -6.554 -7.920 -1.909 1.00 5.11 C ATOM 0 H ILE A 35 -5.243 -8.417 1.343 1.00 1.72 H new ATOM 0 HA ILE A 35 -7.821 -7.775 0.437 1.00 2.06 H new ATOM 0 HB ILE A 35 -6.354 -10.444 0.474 1.00 3.33 H new ATOM 0 HG12 ILE A 35 -5.040 -8.706 -0.628 1.00 4.16 H new ATOM 0 HG13 ILE A 35 -5.650 -9.849 -1.808 1.00 4.16 H new ATOM 0 HG21 ILE A 35 -7.801 -11.030 -1.433 1.00 3.86 H new ATOM 0 HG22 ILE A 35 -8.745 -10.727 0.044 1.00 3.86 H new ATOM 0 HG23 ILE A 35 -8.676 -9.493 -1.237 1.00 3.86 H new ATOM 0 HD11 ILE A 35 -5.829 -7.556 -2.637 1.00 5.11 H new ATOM 0 HD12 ILE A 35 -7.445 -8.272 -2.429 1.00 5.11 H new ATOM 0 HD13 ILE A 35 -6.826 -7.111 -1.231 1.00 5.11 H new ATOM 576 N ILE A 36 -9.394 -8.577 2.179 1.00 1.43 N ATOM 577 CA ILE A 36 -10.401 -9.032 3.137 1.00 2.11 C ATOM 578 C ILE A 36 -9.943 -8.799 4.576 1.00 2.74 C ATOM 579 O ILE A 36 -9.110 -9.531 5.111 1.00 3.15 O ATOM 580 CB ILE A 36 -10.765 -10.522 2.942 1.00 2.85 C ATOM 581 CG1 ILE A 36 -11.296 -10.759 1.520 1.00 3.21 C ATOM 582 CG2 ILE A 36 -11.797 -10.956 3.978 1.00 3.91 C ATOM 583 CD1 ILE A 36 -11.598 -12.211 1.214 1.00 4.05 C ATOM 0 H ILE A 36 -9.676 -7.754 1.647 1.00 1.43 H new ATOM 0 HA ILE A 36 -11.295 -8.438 2.946 1.00 2.11 H new ATOM 0 HB ILE A 36 -9.866 -11.122 3.080 1.00 2.85 H new ATOM 0 HG12 ILE A 36 -12.203 -10.171 1.378 1.00 3.21 H new ATOM 0 HG13 ILE A 36 -10.563 -10.391 0.802 1.00 3.21 H new ATOM 0 HG21 ILE A 36 -12.043 -12.007 3.828 1.00 3.91 H new ATOM 0 HG22 ILE A 36 -11.388 -10.818 4.979 1.00 3.91 H new ATOM 0 HG23 ILE A 36 -12.698 -10.353 3.868 1.00 3.91 H new ATOM 0 HD11 ILE A 36 -11.968 -12.298 0.193 1.00 4.05 H new ATOM 0 HD12 ILE A 36 -10.689 -12.802 1.322 1.00 4.05 H new ATOM 0 HD13 ILE A 36 -12.355 -12.579 1.907 1.00 4.05 H new ATOM 595 N LEU A 37 -10.495 -7.769 5.196 1.00 3.40 N ATOM 596 CA LEU A 37 -10.193 -7.459 6.583 1.00 4.38 C ATOM 597 C LEU A 37 -11.011 -8.334 7.521 1.00 5.05 C ATOM 598 O LEU A 37 -12.237 -8.399 7.414 1.00 5.33 O ATOM 599 CB LEU A 37 -10.475 -5.982 6.880 1.00 5.14 C ATOM 600 CG LEU A 37 -9.462 -4.993 6.300 1.00 5.40 C ATOM 601 CD1 LEU A 37 -9.940 -3.560 6.494 1.00 6.01 C ATOM 602 CD2 LEU A 37 -8.103 -5.192 6.953 1.00 6.00 C ATOM 0 H LEU A 37 -11.158 -7.130 4.757 1.00 3.40 H new ATOM 0 HA LEU A 37 -9.134 -7.659 6.747 1.00 4.38 H new ATOM 0 HB2 LEU A 37 -11.463 -5.733 6.493 1.00 5.14 H new ATOM 0 HB3 LEU A 37 -10.512 -5.847 7.961 1.00 5.14 H new ATOM 0 HG LEU A 37 -9.368 -5.180 5.230 1.00 5.40 H new ATOM 0 HD11 LEU A 37 -9.206 -2.872 6.075 1.00 6.01 H new ATOM 0 HD12 LEU A 37 -10.896 -3.424 5.988 1.00 6.01 H new ATOM 0 HD13 LEU A 37 -10.061 -3.358 7.558 1.00 6.01 H new ATOM 0 HD21 LEU A 37 -7.390 -4.483 6.533 1.00 6.00 H new ATOM 0 HD22 LEU A 37 -8.188 -5.028 8.027 1.00 6.00 H new ATOM 0 HD23 LEU A 37 -7.756 -6.209 6.768 1.00 6.00 H new ATOM 614 N GLU A 38 -10.326 -9.001 8.432 1.00 5.66 N ATOM 615 CA GLU A 38 -10.981 -9.810 9.446 1.00 6.61 C ATOM 616 C GLU A 38 -11.157 -8.992 10.716 1.00 7.68 C ATOM 617 O GLU A 38 -10.189 -8.902 11.498 1.00 8.43 O ATOM 618 CB GLU A 38 -10.156 -11.064 9.743 1.00 6.81 C ATOM 619 CG GLU A 38 -10.034 -12.023 8.569 1.00 7.06 C ATOM 620 CD GLU A 38 -11.337 -12.721 8.237 1.00 7.21 C ATOM 621 OE1 GLU A 38 -11.715 -13.664 8.958 1.00 7.34 O ATOM 622 OE2 GLU A 38 -11.996 -12.321 7.255 1.00 7.42 O ATOM 623 OXT GLU A 38 -12.248 -8.413 10.911 1.00 7.93 O ATOM 0 H GLU A 38 -9.308 -8.998 8.491 1.00 5.66 H new ATOM 0 HA GLU A 38 -11.959 -10.118 9.075 1.00 6.61 H new ATOM 0 HB2 GLU A 38 -9.157 -10.762 10.056 1.00 6.81 H new ATOM 0 HB3 GLU A 38 -10.607 -11.592 10.583 1.00 6.81 H new ATOM 0 HG2 GLU A 38 -9.689 -11.474 7.693 1.00 7.06 H new ATOM 0 HG3 GLU A 38 -9.275 -12.771 8.796 1.00 7.06 H new TER 630 GLU A 38