USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 1 GLU N :NH3+ -147:sc= -0.0428 (180deg=-0.37) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 4 SER OG : rot 180:sc= 0.02 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -159:sc= -0.127 (180deg=-0.667) USER MOD Single : A 14 THR OG1 : rot 129:sc= 0.841 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0851 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc=-0.00431 F(o=-0.8,f=-0.0043) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.572 7.745 12.394 1.00 10.50 N ATOM 2 CA GLU A 1 -14.751 6.752 11.667 1.00 10.04 C ATOM 3 C GLU A 1 -13.300 6.858 12.115 1.00 9.26 C ATOM 4 O GLU A 1 -12.615 7.834 11.800 1.00 9.23 O ATOM 5 CB GLU A 1 -14.851 6.979 10.156 1.00 10.50 C ATOM 6 CG GLU A 1 -16.282 7.079 9.657 1.00 10.97 C ATOM 7 CD GLU A 1 -16.383 7.230 8.155 1.00 11.71 C ATOM 8 OE1 GLU A 1 -15.966 8.282 7.630 1.00 12.08 O ATOM 9 OE2 GLU A 1 -16.854 6.288 7.485 1.00 12.06 O ATOM 0 H1 GLU A 1 -16.526 7.361 12.548 1.00 10.50 H new ATOM 0 H2 GLU A 1 -15.131 7.954 13.312 1.00 10.50 H new ATOM 0 H3 GLU A 1 -15.637 8.619 11.834 1.00 10.50 H new ATOM 0 HA GLU A 1 -15.125 5.753 11.893 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -14.318 7.894 9.897 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -14.349 6.161 9.639 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -16.829 6.187 9.963 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -16.767 7.930 10.134 1.00 10.97 H new ATOM 18 N ASN A 2 -12.843 5.865 12.868 1.00 8.86 N ATOM 19 CA ASN A 2 -11.494 5.885 13.423 1.00 8.32 C ATOM 20 C ASN A 2 -10.515 5.186 12.499 1.00 7.55 C ATOM 21 O ASN A 2 -9.586 5.802 11.980 1.00 7.54 O ATOM 22 CB ASN A 2 -11.460 5.224 14.803 1.00 8.75 C ATOM 23 CG ASN A 2 -12.284 5.975 15.820 1.00 9.03 C ATOM 24 OD1 ASN A 2 -12.452 7.192 15.725 1.00 9.05 O ATOM 25 ND2 ASN A 2 -12.803 5.259 16.800 1.00 9.50 N ATOM 0 H ASN A 2 -13.386 5.036 13.109 1.00 8.86 H new ATOM 0 HA ASN A 2 -11.198 6.929 13.524 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -11.830 4.202 14.723 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -10.428 5.163 15.149 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -13.369 5.712 17.518 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -12.638 4.253 16.839 1.00 9.50 H new ATOM 32 N PHE A 3 -10.731 3.901 12.288 1.00 7.21 N ATOM 33 CA PHE A 3 -9.829 3.101 11.476 1.00 6.75 C ATOM 34 C PHE A 3 -10.341 3.031 10.042 1.00 6.33 C ATOM 35 O PHE A 3 -11.537 2.870 9.809 1.00 6.52 O ATOM 36 CB PHE A 3 -9.692 1.701 12.084 1.00 7.16 C ATOM 37 CG PHE A 3 -8.590 0.873 11.481 1.00 7.59 C ATOM 38 CD1 PHE A 3 -7.291 1.351 11.423 1.00 7.71 C ATOM 39 CD2 PHE A 3 -8.856 -0.386 10.973 1.00 8.15 C ATOM 40 CE1 PHE A 3 -6.280 0.586 10.872 1.00 8.43 C ATOM 41 CE2 PHE A 3 -7.849 -1.156 10.422 1.00 8.82 C ATOM 42 CZ PHE A 3 -6.560 -0.670 10.371 1.00 8.99 C ATOM 0 H PHE A 3 -11.525 3.386 12.668 1.00 7.21 H new ATOM 0 HA PHE A 3 -8.843 3.566 11.459 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -9.514 1.798 13.155 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -10.637 1.171 11.964 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -7.066 2.333 11.813 1.00 7.71 H new ATOM 0 HD2 PHE A 3 -9.864 -0.772 11.007 1.00 8.15 H new ATOM 0 HE1 PHE A 3 -5.272 0.971 10.833 1.00 8.43 H new ATOM 0 HE2 PHE A 3 -8.072 -2.138 10.032 1.00 8.82 H new ATOM 0 HZ PHE A 3 -5.772 -1.270 9.941 1.00 8.99 H new ATOM 52 N SER A 4 -9.430 3.151 9.089 1.00 6.16 N ATOM 53 CA SER A 4 -9.785 3.195 7.678 1.00 6.20 C ATOM 54 C SER A 4 -9.997 1.791 7.106 1.00 5.49 C ATOM 55 O SER A 4 -10.331 1.629 5.931 1.00 5.88 O ATOM 56 CB SER A 4 -8.679 3.923 6.912 1.00 6.76 C ATOM 57 OG SER A 4 -7.404 3.388 7.241 1.00 6.99 O ATOM 0 H SER A 4 -8.429 3.220 9.270 1.00 6.16 H new ATOM 0 HA SER A 4 -10.728 3.732 7.570 1.00 6.20 H new ATOM 0 HB2 SER A 4 -8.852 3.831 5.840 1.00 6.76 H new ATOM 0 HB3 SER A 4 -8.705 4.987 7.149 1.00 6.76 H new ATOM 0 HG SER A 4 -6.710 3.865 6.740 1.00 6.99 H new ATOM 63 N GLY A 5 -9.808 0.781 7.942 1.00 4.78 N ATOM 64 CA GLY A 5 -9.953 -0.589 7.497 1.00 4.43 C ATOM 65 C GLY A 5 -8.724 -1.084 6.769 1.00 3.58 C ATOM 66 O GLY A 5 -8.061 -2.023 7.212 1.00 3.80 O ATOM 0 H GLY A 5 -9.556 0.887 8.925 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -10.147 -1.230 8.357 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -10.819 -0.666 6.840 1.00 4.43 H new ATOM 70 N GLY A 6 -8.417 -0.445 5.656 1.00 3.10 N ATOM 71 CA GLY A 6 -7.246 -0.807 4.896 1.00 2.68 C ATOM 72 C GLY A 6 -7.491 -0.745 3.410 1.00 2.10 C ATOM 73 O GLY A 6 -8.505 -0.205 2.966 1.00 2.37 O ATOM 0 H GLY A 6 -8.962 0.323 5.263 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -6.425 -0.138 5.156 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -6.935 -1.815 5.170 1.00 2.68 H new ATOM 77 N CYS A 7 -6.567 -1.299 2.645 1.00 1.51 N ATOM 78 CA CYS A 7 -6.697 -1.338 1.197 1.00 1.01 C ATOM 79 C CYS A 7 -7.045 -2.760 0.766 1.00 0.75 C ATOM 80 O CYS A 7 -7.611 -3.527 1.545 1.00 0.87 O ATOM 81 CB CYS A 7 -5.391 -0.888 0.523 1.00 0.65 C ATOM 82 SG CYS A 7 -5.582 -0.435 -1.235 1.00 1.05 S ATOM 0 H CYS A 7 -5.715 -1.730 3.003 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.490 -0.655 0.891 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.989 -0.033 1.067 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.657 -1.690 0.603 1.00 0.65 H new ATOM 87 N VAL A 8 -6.710 -3.100 -0.471 1.00 0.63 N ATOM 88 CA VAL A 8 -6.870 -4.455 -0.963 1.00 0.60 C ATOM 89 C VAL A 8 -6.024 -5.399 -0.114 1.00 0.39 C ATOM 90 O VAL A 8 -4.956 -5.012 0.368 1.00 0.36 O ATOM 91 CB VAL A 8 -6.449 -4.554 -2.448 1.00 0.85 C ATOM 92 CG1 VAL A 8 -6.721 -5.939 -3.009 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.166 -3.499 -3.267 1.00 1.26 C ATOM 0 H VAL A 8 -6.323 -2.448 -1.154 1.00 0.63 H new ATOM 0 HA VAL A 8 -7.920 -4.737 -0.891 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.375 -4.377 -2.507 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -6.414 -5.975 -4.054 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.158 -6.679 -2.440 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -7.786 -6.158 -2.936 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -6.861 -3.579 -4.310 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.243 -3.649 -3.191 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -6.910 -2.509 -2.889 1.00 1.26 H new ATOM 103 N ALA A 9 -6.512 -6.610 0.099 1.00 0.42 N ATOM 104 CA ALA A 9 -5.814 -7.572 0.940 1.00 0.42 C ATOM 105 C ALA A 9 -4.417 -7.851 0.403 1.00 0.38 C ATOM 106 O ALA A 9 -4.257 -8.364 -0.708 1.00 0.84 O ATOM 107 CB ALA A 9 -6.612 -8.857 1.053 1.00 0.66 C ATOM 0 H ALA A 9 -7.388 -6.951 -0.298 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.712 -7.142 1.936 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -6.075 -9.564 1.685 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.586 -8.643 1.494 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.749 -9.288 0.061 1.00 0.66 H new ATOM 113 N GLY A 10 -3.414 -7.509 1.198 1.00 0.32 N ATOM 114 CA GLY A 10 -2.039 -7.656 0.768 1.00 0.28 C ATOM 115 C GLY A 10 -1.447 -6.338 0.311 1.00 0.22 C ATOM 116 O GLY A 10 -0.444 -6.313 -0.405 1.00 0.32 O ATOM 0 H GLY A 10 -3.529 -7.130 2.138 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.443 -8.057 1.588 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.988 -8.379 -0.046 1.00 0.28 H new ATOM 120 N TYR A 11 -2.077 -5.232 0.709 1.00 0.14 N ATOM 121 CA TYR A 11 -1.577 -3.906 0.364 1.00 0.14 C ATOM 122 C TYR A 11 -1.456 -3.006 1.583 1.00 0.21 C ATOM 123 O TYR A 11 -2.419 -2.779 2.323 1.00 0.35 O ATOM 124 CB TYR A 11 -2.462 -3.246 -0.687 1.00 0.20 C ATOM 125 CG TYR A 11 -2.354 -3.895 -2.045 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.044 -5.066 -2.337 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.547 -3.349 -3.030 1.00 0.22 C ATOM 128 CE1 TYR A 11 -2.929 -5.671 -3.569 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.430 -3.947 -4.267 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.121 -5.108 -4.532 1.00 0.38 C ATOM 131 OH TYR A 11 -1.994 -5.707 -5.763 1.00 0.49 O ATOM 0 H TYR A 11 -2.930 -5.230 1.268 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.578 -4.043 -0.049 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.499 -3.283 -0.355 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.192 -2.193 -0.772 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.681 -5.509 -1.585 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.001 -2.440 -2.826 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.470 -6.582 -3.779 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.799 -3.507 -5.025 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.388 -5.179 -6.323 1.00 0.49 H new ATOM 141 N MET A 12 -0.254 -2.490 1.770 1.00 0.28 N ATOM 142 CA MET A 12 0.030 -1.537 2.824 1.00 0.40 C ATOM 143 C MET A 12 -0.182 -0.134 2.286 1.00 0.34 C ATOM 144 O MET A 12 -0.260 0.062 1.072 1.00 0.41 O ATOM 145 CB MET A 12 1.466 -1.697 3.329 1.00 0.57 C ATOM 146 CG MET A 12 2.530 -1.423 2.268 1.00 1.09 C ATOM 147 SD MET A 12 4.211 -1.521 2.920 1.00 2.12 S ATOM 148 CE MET A 12 4.192 -0.197 4.126 1.00 2.36 C ATOM 0 H MET A 12 0.554 -2.722 1.192 1.00 0.28 H new ATOM 0 HA MET A 12 -0.642 -1.718 3.663 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.623 -1.021 4.169 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.597 -2.711 3.707 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.418 -2.140 1.455 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.367 -0.432 1.844 1.00 1.09 H new ATOM 0 HE1 MET A 12 5.214 0.116 4.339 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.629 0.648 3.730 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.722 -0.548 5.044 1.00 2.36 H new ATOM 158 N ARG A 13 -0.282 0.840 3.173 1.00 0.39 N ATOM 159 CA ARG A 13 -0.557 2.199 2.742 1.00 0.33 C ATOM 160 C ARG A 13 0.491 3.155 3.267 1.00 0.26 C ATOM 161 O ARG A 13 0.966 3.024 4.392 1.00 0.34 O ATOM 162 CB ARG A 13 -1.952 2.651 3.187 1.00 0.41 C ATOM 163 CG ARG A 13 -3.088 1.924 2.486 1.00 0.56 C ATOM 164 CD ARG A 13 -3.333 0.541 3.056 1.00 0.78 C ATOM 165 NE ARG A 13 -3.604 0.554 4.493 1.00 1.46 N ATOM 166 CZ ARG A 13 -3.797 -0.546 5.223 1.00 2.35 C ATOM 167 NH1 ARG A 13 -3.680 -1.748 4.669 1.00 2.82 N ATOM 168 NH2 ARG A 13 -4.085 -0.440 6.510 1.00 3.00 N ATOM 0 H ARG A 13 -0.179 0.719 4.181 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.524 2.209 1.653 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.046 2.500 4.262 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.052 3.721 3.005 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -4.000 2.515 2.571 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.860 1.840 1.423 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.176 0.085 2.537 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -2.462 -0.085 2.862 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.648 1.457 4.965 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -3.442 -1.833 3.681 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -3.829 -2.586 5.232 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -4.159 0.481 6.942 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -4.233 -1.279 7.070 1.00 3.00 H new ATOM 182 N THR A 14 0.860 4.102 2.431 1.00 0.20 N ATOM 183 CA THR A 14 1.778 5.148 2.816 1.00 0.24 C ATOM 184 C THR A 14 1.048 6.226 3.626 1.00 0.20 C ATOM 185 O THR A 14 -0.166 6.139 3.810 1.00 0.20 O ATOM 186 CB THR A 14 2.408 5.751 1.556 1.00 0.34 C ATOM 187 OG1 THR A 14 1.428 5.796 0.514 1.00 0.39 O ATOM 188 CG2 THR A 14 3.601 4.931 1.100 1.00 0.50 C ATOM 0 H THR A 14 0.532 4.167 1.467 1.00 0.20 H new ATOM 0 HA THR A 14 2.564 4.730 3.445 1.00 0.24 H new ATOM 0 HB THR A 14 2.754 6.759 1.786 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.400 6.697 0.130 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.030 5.380 0.204 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.351 4.910 1.890 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.280 3.914 0.878 1.00 0.50 H new ATOM 196 N PRO A 15 1.765 7.254 4.130 1.00 0.30 N ATOM 197 CA PRO A 15 1.156 8.351 4.905 1.00 0.35 C ATOM 198 C PRO A 15 0.045 9.085 4.142 1.00 0.32 C ATOM 199 O PRO A 15 -0.786 9.764 4.742 1.00 0.44 O ATOM 200 CB PRO A 15 2.329 9.304 5.187 1.00 0.50 C ATOM 201 CG PRO A 15 3.398 8.901 4.230 1.00 0.79 C ATOM 202 CD PRO A 15 3.225 7.426 4.023 1.00 0.44 C ATOM 0 HA PRO A 15 0.672 7.971 5.805 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.037 10.343 5.036 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.670 9.215 6.219 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.304 9.442 3.288 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.387 9.127 4.630 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.600 7.107 3.051 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.758 6.846 4.777 1.00 0.44 H new ATOM 210 N ASP A 16 0.034 8.940 2.825 1.00 0.30 N ATOM 211 CA ASP A 16 -0.977 9.584 1.988 1.00 0.39 C ATOM 212 C ASP A 16 -2.018 8.573 1.507 1.00 0.38 C ATOM 213 O ASP A 16 -2.924 8.913 0.740 1.00 0.58 O ATOM 214 CB ASP A 16 -0.323 10.289 0.793 1.00 0.55 C ATOM 215 CG ASP A 16 0.621 9.393 0.009 1.00 1.26 C ATOM 216 OD1 ASP A 16 0.601 8.164 0.217 1.00 1.95 O ATOM 217 OD2 ASP A 16 1.400 9.922 -0.809 1.00 1.82 O ATOM 0 H ASP A 16 0.714 8.382 2.309 1.00 0.30 H new ATOM 0 HA ASP A 16 -1.486 10.332 2.595 1.00 0.39 H new ATOM 0 HB2 ASP A 16 -1.103 10.656 0.125 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.227 11.160 1.150 1.00 0.55 H new ATOM 222 N GLY A 17 -1.886 7.336 1.964 1.00 0.28 N ATOM 223 CA GLY A 17 -2.858 6.306 1.649 1.00 0.35 C ATOM 224 C GLY A 17 -2.722 5.755 0.247 1.00 0.27 C ATOM 225 O GLY A 17 -3.725 5.469 -0.406 1.00 0.38 O ATOM 0 H GLY A 17 -1.115 7.024 2.554 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.754 5.489 2.363 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.861 6.714 1.775 1.00 0.35 H new ATOM 229 N ARG A 18 -1.491 5.612 -0.230 1.00 0.20 N ATOM 230 CA ARG A 18 -1.260 4.929 -1.494 1.00 0.23 C ATOM 231 C ARG A 18 -1.052 3.447 -1.235 1.00 0.24 C ATOM 232 O ARG A 18 -0.357 3.065 -0.290 1.00 0.33 O ATOM 233 CB ARG A 18 -0.059 5.515 -2.242 1.00 0.37 C ATOM 234 CG ARG A 18 -0.200 6.994 -2.534 1.00 0.93 C ATOM 235 CD ARG A 18 -1.483 7.296 -3.289 1.00 1.57 C ATOM 236 NE ARG A 18 -1.796 8.721 -3.269 1.00 2.09 N ATOM 237 CZ ARG A 18 -2.847 9.265 -3.876 1.00 3.01 C ATOM 238 NH1 ARG A 18 -3.667 8.516 -4.608 1.00 3.52 N ATOM 239 NH2 ARG A 18 -3.078 10.564 -3.754 1.00 3.79 N ATOM 0 H ARG A 18 -0.649 5.955 0.233 1.00 0.20 H new ATOM 0 HA ARG A 18 -2.136 5.071 -2.127 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.843 5.352 -1.652 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.073 4.977 -3.181 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.188 7.553 -1.598 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.655 7.333 -3.119 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -1.386 6.959 -4.321 1.00 1.57 H new ATOM 0 HD3 ARG A 18 -2.307 6.736 -2.846 1.00 1.57 H new ATOM 0 HE ARG A 18 -1.168 9.340 -2.756 1.00 2.09 H new ATOM 0 HH11 ARG A 18 -3.492 7.516 -4.707 1.00 3.52 H new ATOM 0 HH12 ARG A 18 -4.471 8.942 -5.070 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -2.451 11.143 -3.196 1.00 3.79 H new ATOM 0 HH22 ARG A 18 -3.883 10.985 -4.218 1.00 3.79 H new ATOM 253 N CYS A 19 -1.670 2.623 -2.061 1.00 0.31 N ATOM 254 CA CYS A 19 -1.627 1.184 -1.876 1.00 0.36 C ATOM 255 C CYS A 19 -0.476 0.559 -2.643 1.00 0.36 C ATOM 256 O CYS A 19 -0.300 0.806 -3.836 1.00 0.58 O ATOM 257 CB CYS A 19 -2.940 0.562 -2.329 1.00 0.50 C ATOM 258 SG CYS A 19 -4.401 1.200 -1.446 1.00 0.70 S ATOM 0 H CYS A 19 -2.210 2.928 -2.871 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.474 0.989 -0.815 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.066 0.740 -3.397 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.886 -0.518 -2.190 1.00 0.50 H new ATOM 263 N LYS A 20 0.298 -0.244 -1.940 1.00 0.32 N ATOM 264 CA LYS A 20 1.363 -1.024 -2.544 1.00 0.37 C ATOM 265 C LYS A 20 1.497 -2.334 -1.778 1.00 0.28 C ATOM 266 O LYS A 20 1.049 -2.412 -0.633 1.00 0.33 O ATOM 267 CB LYS A 20 2.675 -0.230 -2.546 1.00 0.57 C ATOM 268 CG LYS A 20 3.094 0.289 -1.180 1.00 0.95 C ATOM 269 CD LYS A 20 4.132 1.394 -1.308 1.00 1.22 C ATOM 270 CE LYS A 20 3.554 2.618 -2.011 1.00 1.60 C ATOM 271 NZ LYS A 20 4.597 3.631 -2.329 1.00 2.50 N ATOM 0 H LYS A 20 0.207 -0.375 -0.933 1.00 0.32 H new ATOM 0 HA LYS A 20 1.125 -1.245 -3.584 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.469 -0.864 -2.940 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.574 0.615 -3.227 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.221 0.666 -0.647 1.00 0.95 H new ATOM 0 HG3 LYS A 20 3.501 -0.529 -0.586 1.00 0.95 H new ATOM 0 HD2 LYS A 20 4.490 1.676 -0.318 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.993 1.025 -1.865 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.061 2.306 -2.932 1.00 1.60 H new ATOM 0 HE3 LYS A 20 2.791 3.071 -1.378 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.157 4.444 -2.806 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.051 3.949 -1.449 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.312 3.208 -2.955 1.00 2.50 H new ATOM 285 N PRO A 21 2.052 -3.389 -2.411 1.00 0.28 N ATOM 286 CA PRO A 21 2.233 -4.703 -1.791 1.00 0.33 C ATOM 287 C PRO A 21 2.644 -4.627 -0.323 1.00 0.37 C ATOM 288 O PRO A 21 3.381 -3.723 0.082 1.00 0.50 O ATOM 289 CB PRO A 21 3.371 -5.339 -2.606 1.00 0.54 C ATOM 290 CG PRO A 21 3.638 -4.422 -3.764 1.00 0.60 C ATOM 291 CD PRO A 21 2.534 -3.400 -3.795 1.00 0.37 C ATOM 0 HA PRO A 21 1.299 -5.265 -1.800 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.265 -5.459 -1.994 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.088 -6.332 -2.956 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.607 -3.936 -3.653 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.668 -4.983 -4.698 1.00 0.60 H new ATOM 0 HD2 PRO A 21 2.900 -2.420 -4.102 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.746 -3.679 -4.494 1.00 0.37 H new ATOM 299 N THR A 22 2.178 -5.585 0.471 1.00 0.39 N ATOM 300 CA THR A 22 2.581 -5.696 1.872 1.00 0.50 C ATOM 301 C THR A 22 4.044 -6.130 1.992 1.00 0.71 C ATOM 302 O THR A 22 4.552 -6.396 3.083 1.00 0.94 O ATOM 303 CB THR A 22 1.685 -6.708 2.613 1.00 0.59 C ATOM 304 OG1 THR A 22 1.272 -7.741 1.703 1.00 1.00 O ATOM 305 CG2 THR A 22 0.461 -6.021 3.201 1.00 0.67 C ATOM 0 H THR A 22 1.517 -6.300 0.168 1.00 0.39 H new ATOM 0 HA THR A 22 2.468 -4.712 2.327 1.00 0.50 H new ATOM 0 HB THR A 22 2.258 -7.145 3.430 1.00 0.59 H new ATOM 0 HG1 THR A 22 0.704 -8.385 2.175 1.00 1.00 H new ATOM 0 HG21 THR A 22 -0.155 -6.756 3.719 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.779 -5.253 3.906 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.118 -5.561 2.400 1.00 0.67 H new ATOM 313 N PHE A 23 4.699 -6.190 0.847 1.00 0.82 N ATOM 314 CA PHE A 23 6.081 -6.586 0.732 1.00 1.08 C ATOM 315 C PHE A 23 6.678 -5.869 -0.470 1.00 1.23 C ATOM 316 O PHE A 23 5.988 -5.115 -1.149 1.00 1.35 O ATOM 317 CB PHE A 23 6.180 -8.108 0.525 1.00 1.26 C ATOM 318 CG PHE A 23 5.506 -8.585 -0.738 1.00 1.18 C ATOM 319 CD1 PHE A 23 6.207 -8.647 -1.932 1.00 1.32 C ATOM 320 CD2 PHE A 23 4.173 -8.984 -0.728 1.00 1.11 C ATOM 321 CE1 PHE A 23 5.596 -9.098 -3.087 1.00 1.30 C ATOM 322 CE2 PHE A 23 3.562 -9.433 -1.879 1.00 1.14 C ATOM 323 CZ PHE A 23 4.257 -9.443 -3.070 1.00 1.17 C ATOM 0 H PHE A 23 4.269 -5.958 -0.048 1.00 0.82 H new ATOM 0 HA PHE A 23 6.621 -6.324 1.642 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.231 -8.396 0.499 1.00 1.26 H new ATOM 0 HB3 PHE A 23 5.732 -8.614 1.380 1.00 1.26 H new ATOM 0 HD1 PHE A 23 7.242 -8.340 -1.960 1.00 1.32 H new ATOM 0 HD2 PHE A 23 3.610 -8.941 0.193 1.00 1.11 H new ATOM 0 HE1 PHE A 23 6.164 -9.181 -4.002 1.00 1.30 H new ATOM 0 HE2 PHE A 23 2.539 -9.777 -1.848 1.00 1.14 H new ATOM 0 HZ PHE A 23 3.757 -9.719 -3.987 1.00 1.17 H new ATOM 333 N TYR A 24 7.943 -6.115 -0.743 1.00 1.41 N ATOM 334 CA TYR A 24 8.551 -5.677 -1.986 1.00 1.67 C ATOM 335 C TYR A 24 9.792 -6.504 -2.265 1.00 1.95 C ATOM 336 O TYR A 24 10.922 -6.019 -2.190 1.00 2.08 O ATOM 337 CB TYR A 24 8.877 -4.181 -1.970 1.00 1.59 C ATOM 338 CG TYR A 24 9.089 -3.609 -3.357 1.00 1.84 C ATOM 339 CD1 TYR A 24 8.137 -3.763 -4.356 1.00 2.57 C ATOM 340 CD2 TYR A 24 10.251 -2.914 -3.660 1.00 2.15 C ATOM 341 CE1 TYR A 24 8.339 -3.238 -5.618 1.00 3.34 C ATOM 342 CE2 TYR A 24 10.461 -2.387 -4.915 1.00 2.86 C ATOM 343 CZ TYR A 24 9.457 -2.576 -5.909 1.00 3.41 C ATOM 344 OH TYR A 24 9.709 -2.026 -7.147 1.00 4.32 O ATOM 0 H TYR A 24 8.574 -6.618 -0.119 1.00 1.41 H new ATOM 0 HA TYR A 24 7.831 -5.830 -2.790 1.00 1.67 H new ATOM 0 HB2 TYR A 24 8.065 -3.643 -1.481 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.774 -4.016 -1.373 1.00 1.59 H new ATOM 0 HD1 TYR A 24 7.225 -4.301 -4.143 1.00 2.57 H new ATOM 0 HD2 TYR A 24 11.005 -2.784 -2.898 1.00 2.15 H new ATOM 0 HE1 TYR A 24 7.581 -3.366 -6.377 1.00 3.34 H new ATOM 0 HE2 TYR A 24 11.366 -1.843 -5.141 1.00 2.86 H new ATOM 0 HH TYR A 24 10.585 -1.587 -7.138 1.00 4.32 H new ATOM 354 N GLN A 25 9.562 -7.776 -2.549 1.00 2.68 N ATOM 355 CA GLN A 25 10.637 -8.699 -2.868 1.00 3.26 C ATOM 356 C GLN A 25 10.962 -8.619 -4.352 1.00 3.08 C ATOM 357 O GLN A 25 12.083 -8.913 -4.776 1.00 3.65 O ATOM 358 CB GLN A 25 10.229 -10.127 -2.514 1.00 4.39 C ATOM 359 CG GLN A 25 9.736 -10.285 -1.085 1.00 5.10 C ATOM 360 CD GLN A 25 10.797 -9.972 -0.046 1.00 6.13 C ATOM 361 OE1 GLN A 25 12.045 -10.295 -0.347 1.00 6.65 O flip ATOM 362 NE2 GLN A 25 10.488 -9.473 1.033 1.00 6.72 N flip ATOM 0 H GLN A 25 8.632 -8.194 -2.565 1.00 2.68 H new ATOM 0 HA GLN A 25 11.517 -8.425 -2.287 1.00 3.26 H new ATOM 0 HB2 GLN A 25 9.444 -10.451 -3.198 1.00 4.39 H new ATOM 0 HB3 GLN A 25 11.081 -10.788 -2.670 1.00 4.39 H new ATOM 0 HG2 GLN A 25 8.880 -9.629 -0.929 1.00 5.10 H new ATOM 0 HG3 GLN A 25 9.385 -11.307 -0.940 1.00 5.10 H new ATOM 0 HE21 GLN A 25 9.514 -9.238 1.226 1.00 6.72 H new ATOM 0 HE22 GLN A 25 11.205 -9.293 1.736 1.00 6.72 H new ATOM 371 N LEU A 26 9.964 -8.213 -5.133 1.00 2.72 N ATOM 372 CA LEU A 26 10.107 -8.110 -6.578 1.00 2.83 C ATOM 373 C LEU A 26 10.770 -6.792 -6.968 1.00 3.33 C ATOM 374 O LEU A 26 10.235 -5.714 -6.734 1.00 3.57 O ATOM 375 CB LEU A 26 8.740 -8.283 -7.276 1.00 2.98 C ATOM 376 CG LEU A 26 7.590 -7.417 -6.741 1.00 3.33 C ATOM 377 CD1 LEU A 26 7.368 -6.198 -7.621 1.00 3.90 C ATOM 378 CD2 LEU A 26 6.314 -8.239 -6.635 1.00 3.89 C ATOM 0 H LEU A 26 9.043 -7.949 -4.784 1.00 2.72 H new ATOM 0 HA LEU A 26 10.757 -8.917 -6.916 1.00 2.83 H new ATOM 0 HB2 LEU A 26 8.867 -8.066 -8.337 1.00 2.98 H new ATOM 0 HB3 LEU A 26 8.446 -9.330 -7.198 1.00 2.98 H new ATOM 0 HG LEU A 26 7.864 -7.067 -5.746 1.00 3.33 H new ATOM 0 HD11 LEU A 26 6.548 -5.603 -7.219 1.00 3.90 H new ATOM 0 HD12 LEU A 26 8.276 -5.596 -7.644 1.00 3.90 H new ATOM 0 HD13 LEU A 26 7.120 -6.520 -8.633 1.00 3.90 H new ATOM 0 HD21 LEU A 26 5.508 -7.612 -6.254 1.00 3.89 H new ATOM 0 HD22 LEU A 26 6.044 -8.620 -7.620 1.00 3.89 H new ATOM 0 HD23 LEU A 26 6.475 -9.075 -5.955 1.00 3.89 H new ATOM 390 N ILE A 27 11.965 -6.897 -7.521 1.00 3.98 N ATOM 391 CA ILE A 27 12.674 -5.738 -8.042 1.00 4.73 C ATOM 392 C ILE A 27 13.001 -5.956 -9.509 1.00 4.88 C ATOM 393 O ILE A 27 13.792 -5.224 -10.108 1.00 5.15 O ATOM 394 CB ILE A 27 13.968 -5.448 -7.254 1.00 5.72 C ATOM 395 CG1 ILE A 27 14.817 -6.717 -7.116 1.00 5.95 C ATOM 396 CG2 ILE A 27 13.631 -4.866 -5.886 1.00 6.48 C ATOM 397 CD1 ILE A 27 16.183 -6.471 -6.509 1.00 6.81 C ATOM 0 H ILE A 27 12.469 -7.778 -7.622 1.00 3.98 H new ATOM 0 HA ILE A 27 12.021 -4.872 -7.930 1.00 4.73 H new ATOM 0 HB ILE A 27 14.554 -4.714 -7.806 1.00 5.72 H new ATOM 0 HG12 ILE A 27 14.280 -7.438 -6.500 1.00 5.95 H new ATOM 0 HG13 ILE A 27 14.942 -7.169 -8.100 1.00 5.95 H new ATOM 0 HG21 ILE A 27 14.552 -4.665 -5.339 1.00 6.48 H new ATOM 0 HG22 ILE A 27 13.075 -3.937 -6.013 1.00 6.48 H new ATOM 0 HG23 ILE A 27 13.025 -5.579 -5.327 1.00 6.48 H new ATOM 0 HD11 ILE A 27 16.727 -7.413 -6.442 1.00 6.81 H new ATOM 0 HD12 ILE A 27 16.740 -5.774 -7.136 1.00 6.81 H new ATOM 0 HD13 ILE A 27 16.067 -6.048 -5.511 1.00 6.81 H new ATOM 409 N THR A 28 12.361 -6.966 -10.074 1.00 5.10 N ATOM 410 CA THR A 28 12.552 -7.337 -11.460 1.00 5.52 C ATOM 411 C THR A 28 11.265 -7.951 -12.008 1.00 5.88 C ATOM 412 O THR A 28 10.608 -7.296 -12.840 1.00 6.04 O ATOM 413 CB THR A 28 13.753 -8.313 -11.625 1.00 6.36 C ATOM 414 OG1 THR A 28 13.775 -8.870 -12.950 1.00 6.83 O ATOM 415 CG2 THR A 28 13.714 -9.435 -10.592 1.00 6.76 C ATOM 416 OXT THR A 28 10.893 -9.058 -11.568 1.00 6.36 O ATOM 0 H THR A 28 11.691 -7.553 -9.578 1.00 5.10 H new ATOM 0 HA THR A 28 12.787 -6.440 -12.032 1.00 5.52 H new ATOM 0 HB THR A 28 14.663 -7.736 -11.464 1.00 6.36 H new ATOM 0 HG1 THR A 28 14.537 -9.480 -13.036 1.00 6.83 H new ATOM 0 HG21 THR A 28 14.568 -10.095 -10.740 1.00 6.76 H new ATOM 0 HG22 THR A 28 13.754 -9.008 -9.590 1.00 6.76 H new ATOM 0 HG23 THR A 28 12.791 -10.004 -10.707 1.00 6.76 H new TER 424 THR A 28