USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 247 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 GLY N :NH3+ -172:sc= -0.102 (180deg=-0.18) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -52:sc= 1.25 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 137:sc= -0.758 (180deg=-3.5!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 100:sc= 0.0177 USER MOD Single : A 28 SER OG : rot 83:sc= 1.24 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.702 1.122 0.211 1.00 65.41 N ATOM 2 CA GLY A 1 2.699 0.071 0.306 1.00 33.35 C ATOM 3 C GLY A 1 2.326 -1.157 -0.500 1.00 75.14 C ATOM 4 O GLY A 1 3.179 -1.989 -0.809 1.00 31.34 O ATOM 0 H1 GLY A 1 2.063 1.985 0.665 1.00 65.41 H new ATOM 0 H2 GLY A 1 1.497 1.317 -0.790 1.00 65.41 H new ATOM 0 H3 GLY A 1 0.830 0.818 0.690 1.00 65.41 H new ATOM 0 HA2 GLY A 1 3.659 0.453 -0.042 1.00 33.35 H new ATOM 0 HA3 GLY A 1 2.828 -0.210 1.351 1.00 33.35 H new ATOM 8 N PHE A 2 1.047 -1.272 -0.842 1.00 74.24 N ATOM 9 CA PHE A 2 0.561 -2.409 -1.616 1.00 64.01 C ATOM 10 C PHE A 2 1.124 -2.382 -3.034 1.00 41.32 C ATOM 11 O PHE A 2 1.024 -3.362 -3.773 1.00 3.42 O ATOM 12 CB PHE A 2 -0.968 -2.406 -1.662 1.00 60.41 C ATOM 13 CG PHE A 2 -1.590 -3.587 -0.973 1.00 15.34 C ATOM 14 CD1 PHE A 2 -1.213 -4.878 -1.305 1.00 13.11 C ATOM 15 CD2 PHE A 2 -2.552 -3.405 0.008 1.00 73.10 C ATOM 16 CE1 PHE A 2 -1.785 -5.966 -0.673 1.00 12.35 C ATOM 17 CE2 PHE A 2 -3.127 -4.489 0.644 1.00 34.12 C ATOM 18 CZ PHE A 2 -2.742 -5.771 0.304 1.00 35.00 C ATOM 0 H PHE A 2 0.328 -0.592 -0.595 1.00 74.24 H new ATOM 0 HA PHE A 2 0.901 -3.322 -1.126 1.00 64.01 H new ATOM 0 HB2 PHE A 2 -1.336 -1.490 -1.199 1.00 60.41 H new ATOM 0 HB3 PHE A 2 -1.292 -2.390 -2.702 1.00 60.41 H new ATOM 0 HD1 PHE A 2 -0.464 -5.036 -2.066 1.00 13.11 H new ATOM 0 HD2 PHE A 2 -2.856 -2.405 0.279 1.00 73.10 H new ATOM 0 HE1 PHE A 2 -1.484 -6.968 -0.943 1.00 12.35 H new ATOM 0 HE2 PHE A 2 -3.876 -4.334 1.406 1.00 34.12 H new ATOM 0 HZ PHE A 2 -3.188 -6.620 0.801 1.00 35.00 H new ATOM 28 N PHE A 3 1.715 -1.252 -3.408 1.00 4.21 N ATOM 29 CA PHE A 3 2.293 -1.095 -4.738 1.00 1.33 C ATOM 30 C PHE A 3 3.817 -1.081 -4.670 1.00 64.33 C ATOM 31 O PHE A 3 4.496 -1.241 -5.685 1.00 35.33 O ATOM 32 CB PHE A 3 1.789 0.196 -5.387 1.00 34.31 C ATOM 33 CG PHE A 3 0.302 0.217 -5.602 1.00 42.02 C ATOM 34 CD1 PHE A 3 -0.261 -0.408 -6.703 1.00 45.14 C ATOM 35 CD2 PHE A 3 -0.532 0.861 -4.703 1.00 52.43 C ATOM 36 CE1 PHE A 3 -1.628 -0.389 -6.904 1.00 42.02 C ATOM 37 CE2 PHE A 3 -1.900 0.883 -4.899 1.00 14.34 C ATOM 38 CZ PHE A 3 -2.449 0.256 -6.000 1.00 42.31 C ATOM 0 H PHE A 3 1.806 -0.431 -2.809 1.00 4.21 H new ATOM 0 HA PHE A 3 1.981 -1.945 -5.345 1.00 1.33 H new ATOM 0 HB2 PHE A 3 2.070 1.042 -4.760 1.00 34.31 H new ATOM 0 HB3 PHE A 3 2.289 0.330 -6.346 1.00 34.31 H new ATOM 0 HD1 PHE A 3 0.376 -0.916 -7.412 1.00 45.14 H new ATOM 0 HD2 PHE A 3 -0.109 1.352 -3.839 1.00 52.43 H new ATOM 0 HE1 PHE A 3 -2.054 -0.878 -7.767 1.00 42.02 H new ATOM 0 HE2 PHE A 3 -2.539 1.390 -4.191 1.00 14.34 H new ATOM 0 HZ PHE A 3 -3.518 0.270 -6.154 1.00 42.31 H new ATOM 48 N ALA A 4 4.349 -0.888 -3.468 1.00 31.54 N ATOM 49 CA ALA A 4 5.792 -0.855 -3.267 1.00 22.34 C ATOM 50 C ALA A 4 6.233 -1.927 -2.276 1.00 63.50 C ATOM 51 O ALA A 4 7.320 -1.847 -1.701 1.00 14.21 O ATOM 52 CB ALA A 4 6.227 0.521 -2.786 1.00 14.35 C ATOM 0 H ALA A 4 3.802 -0.752 -2.618 1.00 31.54 H new ATOM 0 HA ALA A 4 6.272 -1.062 -4.224 1.00 22.34 H new ATOM 0 HB1 ALA A 4 7.307 0.531 -2.640 1.00 14.35 H new ATOM 0 HB2 ALA A 4 5.955 1.269 -3.530 1.00 14.35 H new ATOM 0 HB3 ALA A 4 5.731 0.750 -1.843 1.00 14.35 H new ATOM 58 N LEU A 5 5.385 -2.931 -2.080 1.00 53.54 N ATOM 59 CA LEU A 5 5.687 -4.020 -1.158 1.00 51.40 C ATOM 60 C LEU A 5 6.589 -5.057 -1.818 1.00 21.52 C ATOM 61 O LEU A 5 7.136 -5.934 -1.148 1.00 22.00 O ATOM 62 CB LEU A 5 4.394 -4.682 -0.679 1.00 10.12 C ATOM 63 CG LEU A 5 4.554 -6.017 0.049 1.00 33.03 C ATOM 64 CD1 LEU A 5 3.480 -6.176 1.114 1.00 35.20 C ATOM 65 CD2 LEU A 5 4.503 -7.173 -0.939 1.00 51.11 C ATOM 0 H LEU A 5 4.482 -3.013 -2.548 1.00 53.54 H new ATOM 0 HA LEU A 5 6.213 -3.602 -0.300 1.00 51.40 H new ATOM 0 HB2 LEU A 5 3.878 -3.988 -0.015 1.00 10.12 H new ATOM 0 HB3 LEU A 5 3.747 -4.837 -1.542 1.00 10.12 H new ATOM 0 HG LEU A 5 5.527 -6.027 0.539 1.00 33.03 H new ATOM 0 HD11 LEU A 5 3.610 -7.132 1.622 1.00 35.20 H new ATOM 0 HD12 LEU A 5 3.563 -5.366 1.839 1.00 35.20 H new ATOM 0 HD13 LEU A 5 2.496 -6.144 0.646 1.00 35.20 H new ATOM 0 HD21 LEU A 5 4.619 -8.115 -0.403 1.00 51.11 H new ATOM 0 HD22 LEU A 5 3.545 -7.166 -1.458 1.00 51.11 H new ATOM 0 HD23 LEU A 5 5.309 -7.067 -1.665 1.00 51.11 H new ATOM 77 N ILE A 6 6.741 -4.951 -3.133 1.00 43.34 N ATOM 78 CA ILE A 6 7.580 -5.878 -3.883 1.00 20.04 C ATOM 79 C ILE A 6 9.024 -5.830 -3.395 1.00 42.33 C ATOM 80 O ILE A 6 9.630 -6.851 -3.069 1.00 50.32 O ATOM 81 CB ILE A 6 7.549 -5.572 -5.392 1.00 13.03 C ATOM 82 CG1 ILE A 6 6.383 -6.305 -6.059 1.00 0.22 C ATOM 83 CG2 ILE A 6 8.868 -5.964 -6.039 1.00 64.42 C ATOM 84 CD1 ILE A 6 5.110 -6.284 -5.242 1.00 72.34 C ATOM 0 H ILE A 6 6.294 -4.232 -3.702 1.00 43.34 H new ATOM 0 HA ILE A 6 7.175 -6.876 -3.715 1.00 20.04 H new ATOM 0 HB ILE A 6 7.405 -4.500 -5.528 1.00 13.03 H new ATOM 0 HG12 ILE A 6 6.189 -5.853 -7.031 1.00 0.22 H new ATOM 0 HG13 ILE A 6 6.671 -7.340 -6.241 1.00 0.22 H new ATOM 0 HG21 ILE A 6 8.830 -5.742 -7.105 1.00 64.42 H new ATOM 0 HG22 ILE A 6 9.680 -5.401 -5.579 1.00 64.42 H new ATOM 0 HG23 ILE A 6 9.040 -7.031 -5.897 1.00 64.42 H new ATOM 0 HD11 ILE A 6 4.326 -6.822 -5.776 1.00 72.34 H new ATOM 0 HD12 ILE A 6 5.288 -6.763 -4.279 1.00 72.34 H new ATOM 0 HD13 ILE A 6 4.797 -5.252 -5.082 1.00 72.34 H new ATOM 96 N PRO A 7 9.590 -4.615 -3.342 1.00 43.11 N ATOM 97 CA PRO A 7 10.970 -4.403 -2.893 1.00 74.31 C ATOM 98 C PRO A 7 11.138 -4.655 -1.399 1.00 12.04 C ATOM 99 O PRO A 7 12.221 -5.015 -0.937 1.00 32.40 O ATOM 100 CB PRO A 7 11.227 -2.930 -3.220 1.00 31.14 C ATOM 101 CG PRO A 7 9.877 -2.300 -3.217 1.00 71.22 C ATOM 102 CD PRO A 7 8.927 -3.354 -3.716 1.00 23.24 C ATOM 0 HA PRO A 7 11.666 -5.088 -3.376 1.00 74.31 H new ATOM 0 HB2 PRO A 7 11.881 -2.468 -2.480 1.00 31.14 H new ATOM 0 HB3 PRO A 7 11.714 -2.819 -4.189 1.00 31.14 H new ATOM 0 HG2 PRO A 7 9.603 -1.970 -2.215 1.00 71.22 H new ATOM 0 HG3 PRO A 7 9.856 -1.420 -3.859 1.00 71.22 H new ATOM 0 HD2 PRO A 7 7.945 -3.263 -3.251 1.00 23.24 H new ATOM 0 HD3 PRO A 7 8.777 -3.283 -4.793 1.00 23.24 H new ATOM 110 N LYS A 8 10.060 -4.463 -0.646 1.00 73.31 N ATOM 111 CA LYS A 8 10.086 -4.671 0.797 1.00 64.01 C ATOM 112 C LYS A 8 9.860 -6.140 1.139 1.00 21.14 C ATOM 113 O LYS A 8 10.218 -6.596 2.226 1.00 50.21 O ATOM 114 CB LYS A 8 9.021 -3.808 1.477 1.00 43.21 C ATOM 115 CG LYS A 8 8.870 -2.429 0.858 1.00 13.02 C ATOM 116 CD LYS A 8 7.658 -1.699 1.413 1.00 4.34 C ATOM 117 CE LYS A 8 8.047 -0.744 2.531 1.00 4.43 C ATOM 118 NZ LYS A 8 7.142 0.437 2.592 1.00 12.04 N ATOM 0 H LYS A 8 9.156 -4.163 -1.012 1.00 73.31 H new ATOM 0 HA LYS A 8 11.070 -4.378 1.163 1.00 64.01 H new ATOM 0 HB2 LYS A 8 8.062 -4.325 1.431 1.00 43.21 H new ATOM 0 HB3 LYS A 8 9.273 -3.698 2.532 1.00 43.21 H new ATOM 0 HG2 LYS A 8 9.769 -1.843 1.050 1.00 13.02 H new ATOM 0 HG3 LYS A 8 8.776 -2.523 -0.224 1.00 13.02 H new ATOM 0 HD2 LYS A 8 7.168 -1.144 0.613 1.00 4.34 H new ATOM 0 HD3 LYS A 8 6.935 -2.424 1.787 1.00 4.34 H new ATOM 0 HE2 LYS A 8 8.021 -1.271 3.485 1.00 4.43 H new ATOM 0 HE3 LYS A 8 9.073 -0.408 2.381 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 7.440 1.063 3.367 1.00 12.04 H new ATOM 0 HZ2 LYS A 8 7.186 0.955 1.691 1.00 12.04 H new ATOM 0 HZ3 LYS A 8 6.166 0.118 2.761 1.00 12.04 H new ATOM 132 N ILE A 9 9.266 -6.876 0.206 1.00 12.31 N ATOM 133 CA ILE A 9 8.995 -8.293 0.409 1.00 31.42 C ATOM 134 C ILE A 9 10.286 -9.073 0.636 1.00 52.20 C ATOM 135 O ILE A 9 10.337 -9.980 1.467 1.00 60.00 O ATOM 136 CB ILE A 9 8.246 -8.901 -0.791 1.00 72.15 C ATOM 137 CG1 ILE A 9 7.224 -9.934 -0.313 1.00 31.41 C ATOM 138 CG2 ILE A 9 9.230 -9.533 -1.765 1.00 54.41 C ATOM 139 CD1 ILE A 9 7.834 -11.060 0.492 1.00 65.32 C ATOM 0 H ILE A 9 8.963 -6.514 -0.698 1.00 12.31 H new ATOM 0 HA ILE A 9 8.366 -8.369 1.296 1.00 31.42 H new ATOM 0 HB ILE A 9 7.713 -8.104 -1.309 1.00 72.15 H new ATOM 0 HG12 ILE A 9 6.469 -9.433 0.293 1.00 31.41 H new ATOM 0 HG13 ILE A 9 6.711 -10.353 -1.179 1.00 31.41 H new ATOM 0 HG21 ILE A 9 8.685 -9.958 -2.608 1.00 54.41 H new ATOM 0 HG22 ILE A 9 9.923 -8.773 -2.127 1.00 54.41 H new ATOM 0 HG23 ILE A 9 9.788 -10.321 -1.259 1.00 54.41 H new ATOM 0 HD11 ILE A 9 7.051 -11.754 0.798 1.00 65.32 H new ATOM 0 HD12 ILE A 9 8.569 -11.587 -0.117 1.00 65.32 H new ATOM 0 HD13 ILE A 9 8.322 -10.652 1.377 1.00 65.32 H new ATOM 151 N ILE A 10 11.327 -8.712 -0.107 1.00 14.32 N ATOM 152 CA ILE A 10 12.619 -9.375 0.016 1.00 73.25 C ATOM 153 C ILE A 10 13.526 -8.635 0.992 1.00 24.22 C ATOM 154 O ILE A 10 14.491 -9.199 1.508 1.00 64.22 O ATOM 155 CB ILE A 10 13.328 -9.482 -1.347 1.00 42.33 C ATOM 156 CG1 ILE A 10 12.520 -10.365 -2.300 1.00 53.41 C ATOM 157 CG2 ILE A 10 14.735 -10.033 -1.170 1.00 71.44 C ATOM 158 CD1 ILE A 10 12.095 -11.682 -1.689 1.00 50.25 C ATOM 0 H ILE A 10 11.301 -7.964 -0.800 1.00 14.32 H new ATOM 0 HA ILE A 10 12.424 -10.378 0.395 1.00 73.25 H new ATOM 0 HB ILE A 10 13.401 -8.485 -1.781 1.00 42.33 H new ATOM 0 HG12 ILE A 10 11.633 -9.820 -2.623 1.00 53.41 H new ATOM 0 HG13 ILE A 10 13.115 -10.563 -3.192 1.00 53.41 H new ATOM 0 HG21 ILE A 10 15.223 -10.103 -2.142 1.00 71.44 H new ATOM 0 HG22 ILE A 10 15.307 -9.368 -0.523 1.00 71.44 H new ATOM 0 HG23 ILE A 10 14.684 -11.023 -0.718 1.00 71.44 H new ATOM 0 HD11 ILE A 10 11.527 -12.256 -2.421 1.00 50.25 H new ATOM 0 HD12 ILE A 10 12.978 -12.247 -1.391 1.00 50.25 H new ATOM 0 HD13 ILE A 10 11.473 -11.493 -0.814 1.00 50.25 H new ATOM 170 N SER A 11 13.209 -7.369 1.243 1.00 22.11 N ATOM 171 CA SER A 11 13.997 -6.550 2.157 1.00 62.31 C ATOM 172 C SER A 11 14.222 -7.276 3.480 1.00 42.10 C ATOM 173 O SER A 11 15.297 -7.188 4.074 1.00 71.43 O ATOM 174 CB SER A 11 13.299 -5.213 2.408 1.00 14.42 C ATOM 175 OG SER A 11 12.205 -5.367 3.296 1.00 72.32 O ATOM 0 H SER A 11 12.412 -6.888 0.826 1.00 22.11 H new ATOM 0 HA SER A 11 14.967 -6.364 1.695 1.00 62.31 H new ATOM 0 HB2 SER A 11 14.011 -4.500 2.824 1.00 14.42 H new ATOM 0 HB3 SER A 11 12.948 -4.799 1.463 1.00 14.42 H new ATOM 0 HG SER A 11 11.615 -6.078 2.968 1.00 72.32 H new ATOM 181 N SER A 12 13.200 -7.993 3.936 1.00 52.41 N ATOM 182 CA SER A 12 13.283 -8.731 5.191 1.00 62.04 C ATOM 183 C SER A 12 13.741 -10.166 4.947 1.00 35.00 C ATOM 184 O SER A 12 14.874 -10.543 5.247 1.00 14.11 O ATOM 185 CB SER A 12 11.927 -8.729 5.899 1.00 61.21 C ATOM 186 OG SER A 12 11.884 -7.743 6.915 1.00 10.42 O ATOM 0 H SER A 12 12.305 -8.079 3.455 1.00 52.41 H new ATOM 0 HA SER A 12 14.017 -8.237 5.827 1.00 62.04 H new ATOM 0 HB2 SER A 12 11.135 -8.543 5.174 1.00 61.21 H new ATOM 0 HB3 SER A 12 11.738 -9.711 6.333 1.00 61.21 H new ATOM 0 HG SER A 12 11.007 -7.761 7.351 1.00 10.42 H new ATOM 192 N PRO A 13 12.838 -10.987 4.390 1.00 63.15 N ATOM 193 CA PRO A 13 13.125 -12.394 4.092 1.00 2.43 C ATOM 194 C PRO A 13 14.122 -12.553 2.949 1.00 13.02 C ATOM 195 O PRO A 13 14.666 -11.570 2.445 1.00 53.25 O ATOM 196 CB PRO A 13 11.759 -12.958 3.693 1.00 2.45 C ATOM 197 CG PRO A 13 10.994 -11.780 3.196 1.00 32.32 C ATOM 198 CD PRO A 13 11.469 -10.606 4.006 1.00 52.52 C ATOM 0 HA PRO A 13 13.581 -12.905 4.940 1.00 2.43 H new ATOM 0 HB2 PRO A 13 11.856 -13.722 2.921 1.00 2.45 H new ATOM 0 HB3 PRO A 13 11.260 -13.425 4.542 1.00 2.45 H new ATOM 0 HG2 PRO A 13 11.173 -11.619 2.133 1.00 32.32 H new ATOM 0 HG3 PRO A 13 9.922 -11.931 3.319 1.00 32.32 H new ATOM 0 HD2 PRO A 13 11.457 -9.685 3.423 1.00 52.52 H new ATOM 0 HD3 PRO A 13 10.839 -10.439 4.879 1.00 52.52 H new ATOM 206 N LEU A 14 14.357 -13.796 2.544 1.00 34.25 N ATOM 207 CA LEU A 14 15.288 -14.084 1.459 1.00 21.53 C ATOM 208 C LEU A 14 14.681 -15.072 0.468 1.00 33.02 C ATOM 209 O LEU A 14 15.367 -15.959 -0.040 1.00 32.22 O ATOM 210 CB LEU A 14 16.596 -14.646 2.019 1.00 2.14 C ATOM 211 CG LEU A 14 16.461 -15.806 3.006 1.00 32.02 C ATOM 212 CD1 LEU A 14 16.111 -17.092 2.273 1.00 1.04 C ATOM 213 CD2 LEU A 14 17.744 -15.978 3.807 1.00 55.15 C ATOM 0 H LEU A 14 13.916 -14.621 2.951 1.00 34.25 H new ATOM 0 HA LEU A 14 15.495 -13.151 0.934 1.00 21.53 H new ATOM 0 HB2 LEU A 14 17.213 -14.976 1.183 1.00 2.14 H new ATOM 0 HB3 LEU A 14 17.134 -13.837 2.512 1.00 2.14 H new ATOM 0 HG LEU A 14 15.652 -15.575 3.700 1.00 32.02 H new ATOM 0 HD11 LEU A 14 16.019 -17.907 2.991 1.00 1.04 H new ATOM 0 HD12 LEU A 14 15.166 -16.965 1.746 1.00 1.04 H new ATOM 0 HD13 LEU A 14 16.897 -17.328 1.556 1.00 1.04 H new ATOM 0 HD21 LEU A 14 17.629 -16.808 4.504 1.00 55.15 H new ATOM 0 HD22 LEU A 14 18.571 -16.186 3.129 1.00 55.15 H new ATOM 0 HD23 LEU A 14 17.951 -15.064 4.363 1.00 55.15 H new ATOM 225 N PHE A 15 13.390 -14.911 0.196 1.00 40.32 N ATOM 226 CA PHE A 15 12.690 -15.787 -0.736 1.00 30.20 C ATOM 227 C PHE A 15 12.799 -15.261 -2.164 1.00 53.11 C ATOM 228 O PHE A 15 12.157 -15.777 -3.079 1.00 61.32 O ATOM 229 CB PHE A 15 11.218 -15.917 -0.339 1.00 60.20 C ATOM 230 CG PHE A 15 10.270 -15.349 -1.356 1.00 64.15 C ATOM 231 CD1 PHE A 15 9.968 -13.997 -1.362 1.00 42.11 C ATOM 232 CD2 PHE A 15 9.682 -16.167 -2.308 1.00 22.24 C ATOM 233 CE1 PHE A 15 9.096 -13.472 -2.297 1.00 11.12 C ATOM 234 CE2 PHE A 15 8.809 -15.648 -3.245 1.00 44.21 C ATOM 235 CZ PHE A 15 8.517 -14.298 -3.240 1.00 72.12 C ATOM 0 H PHE A 15 12.808 -14.182 0.608 1.00 40.32 H new ATOM 0 HA PHE A 15 13.159 -16.770 -0.693 1.00 30.20 H new ATOM 0 HB2 PHE A 15 10.984 -16.970 -0.184 1.00 60.20 H new ATOM 0 HB3 PHE A 15 11.061 -15.412 0.614 1.00 60.20 H new ATOM 0 HD1 PHE A 15 10.419 -13.346 -0.628 1.00 42.11 H new ATOM 0 HD2 PHE A 15 9.909 -17.223 -2.318 1.00 22.24 H new ATOM 0 HE1 PHE A 15 8.868 -12.416 -2.290 1.00 11.12 H new ATOM 0 HE2 PHE A 15 8.356 -16.297 -3.980 1.00 44.21 H new ATOM 0 HZ PHE A 15 7.837 -13.889 -3.973 1.00 72.12 H new ATOM 245 N LYS A 16 13.615 -14.229 -2.347 1.00 44.12 N ATOM 246 CA LYS A 16 13.811 -13.631 -3.663 1.00 35.03 C ATOM 247 C LYS A 16 13.978 -14.708 -4.730 1.00 41.42 C ATOM 248 O LYS A 16 13.655 -14.494 -5.899 1.00 43.43 O ATOM 249 CB LYS A 16 15.035 -12.713 -3.652 1.00 23.50 C ATOM 250 CG LYS A 16 16.029 -13.039 -2.550 1.00 42.54 C ATOM 251 CD LYS A 16 16.545 -14.463 -2.668 1.00 3.15 C ATOM 252 CE LYS A 16 17.970 -14.584 -2.149 1.00 1.21 C ATOM 253 NZ LYS A 16 18.141 -13.906 -0.834 1.00 61.00 N ATOM 0 H LYS A 16 14.152 -13.789 -1.600 1.00 44.12 H new ATOM 0 HA LYS A 16 12.926 -13.042 -3.903 1.00 35.03 H new ATOM 0 HB2 LYS A 16 15.539 -12.781 -4.616 1.00 23.50 H new ATOM 0 HB3 LYS A 16 14.704 -11.681 -3.538 1.00 23.50 H new ATOM 0 HG2 LYS A 16 16.866 -12.343 -2.596 1.00 42.54 H new ATOM 0 HG3 LYS A 16 15.554 -12.902 -1.578 1.00 42.54 H new ATOM 0 HD2 LYS A 16 15.894 -15.135 -2.108 1.00 3.15 H new ATOM 0 HD3 LYS A 16 16.508 -14.779 -3.710 1.00 3.15 H new ATOM 0 HE2 LYS A 16 18.233 -15.637 -2.051 1.00 1.21 H new ATOM 0 HE3 LYS A 16 18.659 -14.150 -2.874 1.00 1.21 H new ATOM 0 HZ1 LYS A 16 18.709 -14.508 -0.204 1.00 61.00 H new ATOM 0 HZ2 LYS A 16 18.625 -12.996 -0.973 1.00 61.00 H new ATOM 0 HZ3 LYS A 16 17.208 -13.740 -0.405 1.00 61.00 H new ATOM 267 N THR A 17 14.484 -15.867 -4.321 1.00 34.11 N ATOM 268 CA THR A 17 14.693 -16.977 -5.242 1.00 25.13 C ATOM 269 C THR A 17 13.370 -17.478 -5.809 1.00 64.41 C ATOM 270 O THR A 17 13.258 -17.746 -7.006 1.00 40.13 O ATOM 271 CB THR A 17 15.421 -18.148 -4.554 1.00 14.11 C ATOM 272 OG1 THR A 17 15.951 -19.042 -5.539 1.00 12.21 O ATOM 273 CG2 THR A 17 14.477 -18.904 -3.631 1.00 75.03 C ATOM 0 H THR A 17 14.757 -16.061 -3.358 1.00 34.11 H new ATOM 0 HA THR A 17 15.314 -16.601 -6.055 1.00 25.13 H new ATOM 0 HB THR A 17 16.237 -17.740 -3.958 1.00 14.11 H new ATOM 0 HG1 THR A 17 16.413 -19.782 -5.094 1.00 12.21 H new ATOM 0 HG21 THR A 17 15.013 -19.726 -3.156 1.00 75.03 H new ATOM 0 HG22 THR A 17 14.098 -18.228 -2.865 1.00 75.03 H new ATOM 0 HG23 THR A 17 13.643 -19.301 -4.210 1.00 75.03 H new ATOM 281 N LEU A 18 12.370 -17.603 -4.944 1.00 24.23 N ATOM 282 CA LEU A 18 11.053 -18.072 -5.359 1.00 70.12 C ATOM 283 C LEU A 18 10.204 -16.918 -5.883 1.00 3.12 C ATOM 284 O LEU A 18 9.206 -17.130 -6.573 1.00 23.11 O ATOM 285 CB LEU A 18 10.341 -18.754 -4.190 1.00 74.41 C ATOM 286 CG LEU A 18 9.981 -20.227 -4.390 1.00 61.14 C ATOM 287 CD1 LEU A 18 10.223 -21.014 -3.112 1.00 65.51 C ATOM 288 CD2 LEU A 18 8.533 -20.366 -4.838 1.00 65.55 C ATOM 0 H LEU A 18 12.446 -17.386 -3.950 1.00 24.23 H new ATOM 0 HA LEU A 18 11.189 -18.794 -6.164 1.00 70.12 H new ATOM 0 HB2 LEU A 18 10.975 -18.672 -3.307 1.00 74.41 H new ATOM 0 HB3 LEU A 18 9.425 -18.203 -3.977 1.00 74.41 H new ATOM 0 HG LEU A 18 10.623 -20.635 -5.171 1.00 61.14 H new ATOM 0 HD11 LEU A 18 9.961 -22.060 -3.274 1.00 65.51 H new ATOM 0 HD12 LEU A 18 11.274 -20.942 -2.834 1.00 65.51 H new ATOM 0 HD13 LEU A 18 9.607 -20.605 -2.311 1.00 65.51 H new ATOM 0 HD21 LEU A 18 8.294 -21.421 -4.975 1.00 65.55 H new ATOM 0 HD22 LEU A 18 7.875 -19.941 -4.080 1.00 65.55 H new ATOM 0 HD23 LEU A 18 8.391 -19.836 -5.780 1.00 65.55 H new ATOM 300 N LEU A 19 10.608 -15.696 -5.552 1.00 61.23 N ATOM 301 CA LEU A 19 9.886 -14.507 -5.991 1.00 42.11 C ATOM 302 C LEU A 19 9.745 -14.485 -7.510 1.00 32.13 C ATOM 303 O LEU A 19 8.684 -14.155 -8.040 1.00 30.03 O ATOM 304 CB LEU A 19 10.608 -13.244 -5.516 1.00 75.34 C ATOM 305 CG LEU A 19 9.749 -11.985 -5.399 1.00 14.41 C ATOM 306 CD1 LEU A 19 10.329 -11.037 -4.360 1.00 65.55 C ATOM 307 CD2 LEU A 19 9.631 -11.292 -6.749 1.00 13.23 C ATOM 0 H LEU A 19 11.431 -15.503 -4.981 1.00 61.23 H new ATOM 0 HA LEU A 19 8.888 -14.535 -5.553 1.00 42.11 H new ATOM 0 HB2 LEU A 19 11.053 -13.448 -4.542 1.00 75.34 H new ATOM 0 HB3 LEU A 19 11.428 -13.038 -6.204 1.00 75.34 H new ATOM 0 HG LEU A 19 8.751 -12.279 -5.075 1.00 14.41 H new ATOM 0 HD11 LEU A 19 9.704 -10.147 -4.291 1.00 65.55 H new ATOM 0 HD12 LEU A 19 10.360 -11.535 -3.391 1.00 65.55 H new ATOM 0 HD13 LEU A 19 11.339 -10.750 -4.653 1.00 65.55 H new ATOM 0 HD21 LEU A 19 9.016 -10.398 -6.646 1.00 13.23 H new ATOM 0 HD22 LEU A 19 10.623 -11.011 -7.102 1.00 13.23 H new ATOM 0 HD23 LEU A 19 9.169 -11.970 -7.467 1.00 13.23 H new ATOM 319 N SER A 20 10.821 -14.841 -8.204 1.00 52.22 N ATOM 320 CA SER A 20 10.817 -14.861 -9.662 1.00 44.43 C ATOM 321 C SER A 20 9.872 -15.936 -10.189 1.00 24.42 C ATOM 322 O SER A 20 9.430 -15.882 -11.336 1.00 22.21 O ATOM 323 CB SER A 20 12.231 -15.104 -10.193 1.00 44.55 C ATOM 324 OG SER A 20 12.826 -13.894 -10.631 1.00 65.33 O ATOM 0 H SER A 20 11.706 -15.119 -7.781 1.00 52.22 H new ATOM 0 HA SER A 20 10.466 -13.891 -10.013 1.00 44.43 H new ATOM 0 HB2 SER A 20 12.844 -15.553 -9.411 1.00 44.55 H new ATOM 0 HB3 SER A 20 12.196 -15.815 -11.018 1.00 44.55 H new ATOM 0 HG SER A 20 13.730 -14.076 -10.964 1.00 65.33 H new ATOM 330 N ALA A 21 9.567 -16.914 -9.341 1.00 44.52 N ATOM 331 CA ALA A 21 8.674 -18.001 -9.719 1.00 32.31 C ATOM 332 C ALA A 21 7.219 -17.636 -9.446 1.00 74.14 C ATOM 333 O ALA A 21 6.340 -17.886 -10.272 1.00 42.31 O ATOM 334 CB ALA A 21 9.049 -19.275 -8.975 1.00 54.32 C ATOM 0 H ALA A 21 9.926 -16.975 -8.388 1.00 44.52 H new ATOM 0 HA ALA A 21 8.784 -18.173 -10.790 1.00 32.31 H new ATOM 0 HB1 ALA A 21 8.374 -20.079 -9.267 1.00 54.32 H new ATOM 0 HB2 ALA A 21 10.073 -19.553 -9.223 1.00 54.32 H new ATOM 0 HB3 ALA A 21 8.969 -19.106 -7.901 1.00 54.32 H new ATOM 340 N VAL A 22 6.970 -17.044 -8.283 1.00 33.05 N ATOM 341 CA VAL A 22 5.621 -16.644 -7.901 1.00 75.03 C ATOM 342 C VAL A 22 5.223 -15.336 -8.577 1.00 64.41 C ATOM 343 O VAL A 22 4.043 -15.077 -8.805 1.00 73.03 O ATOM 344 CB VAL A 22 5.494 -16.479 -6.375 1.00 60.51 C ATOM 345 CG1 VAL A 22 4.091 -16.026 -6.001 1.00 41.12 C ATOM 346 CG2 VAL A 22 5.849 -17.779 -5.668 1.00 42.23 C ATOM 0 H VAL A 22 7.685 -16.830 -7.588 1.00 33.05 H new ATOM 0 HA VAL A 22 4.951 -17.439 -8.230 1.00 75.03 H new ATOM 0 HB VAL A 22 6.196 -15.711 -6.051 1.00 60.51 H new ATOM 0 HG11 VAL A 22 4.021 -15.915 -4.919 1.00 41.12 H new ATOM 0 HG12 VAL A 22 3.878 -15.070 -6.478 1.00 41.12 H new ATOM 0 HG13 VAL A 22 3.367 -16.768 -6.337 1.00 41.12 H new ATOM 0 HG21 VAL A 22 5.754 -17.645 -4.590 1.00 42.23 H new ATOM 0 HG22 VAL A 22 5.173 -18.568 -5.996 1.00 42.23 H new ATOM 0 HG23 VAL A 22 6.875 -18.056 -5.910 1.00 42.23 H new ATOM 356 N GLY A 23 6.219 -14.515 -8.896 1.00 1.12 N ATOM 357 CA GLY A 23 5.954 -13.243 -9.543 1.00 74.51 C ATOM 358 C GLY A 23 5.559 -13.405 -10.998 1.00 10.33 C ATOM 359 O GLY A 23 4.861 -12.558 -11.556 1.00 60.31 O ATOM 0 H GLY A 23 7.205 -14.708 -8.718 1.00 1.12 H new ATOM 0 HA2 GLY A 23 5.157 -12.726 -9.009 1.00 74.51 H new ATOM 0 HA3 GLY A 23 6.842 -12.614 -9.478 1.00 74.51 H new ATOM 363 N SER A 24 6.008 -14.494 -11.614 1.00 11.51 N ATOM 364 CA SER A 24 5.702 -14.760 -13.015 1.00 20.25 C ATOM 365 C SER A 24 4.306 -15.359 -13.161 1.00 44.34 C ATOM 366 O SER A 24 3.626 -15.137 -14.163 1.00 25.41 O ATOM 367 CB SER A 24 6.742 -15.709 -13.614 1.00 11.11 C ATOM 368 OG SER A 24 7.261 -15.195 -14.828 1.00 70.23 O ATOM 0 H SER A 24 6.584 -15.206 -11.165 1.00 11.51 H new ATOM 0 HA SER A 24 5.731 -13.813 -13.555 1.00 20.25 H new ATOM 0 HB2 SER A 24 7.554 -15.860 -12.903 1.00 11.11 H new ATOM 0 HB3 SER A 24 6.289 -16.684 -13.792 1.00 11.11 H new ATOM 0 HG SER A 24 7.925 -15.819 -15.190 1.00 70.23 H new ATOM 374 N ALA A 25 3.886 -16.118 -12.155 1.00 64.40 N ATOM 375 CA ALA A 25 2.572 -16.748 -12.170 1.00 53.20 C ATOM 376 C ALA A 25 1.496 -15.783 -11.684 1.00 55.33 C ATOM 377 O ALA A 25 0.340 -15.863 -12.104 1.00 2.22 O ATOM 378 CB ALA A 25 2.579 -18.006 -11.315 1.00 64.53 C ATOM 0 H ALA A 25 4.437 -16.312 -11.319 1.00 64.40 H new ATOM 0 HA ALA A 25 2.340 -17.023 -13.199 1.00 53.20 H new ATOM 0 HB1 ALA A 25 1.591 -18.466 -11.336 1.00 64.53 H new ATOM 0 HB2 ALA A 25 3.314 -18.708 -11.707 1.00 64.53 H new ATOM 0 HB3 ALA A 25 2.837 -17.747 -10.288 1.00 64.53 H new ATOM 384 N LEU A 26 1.881 -14.872 -10.798 1.00 1.33 N ATOM 385 CA LEU A 26 0.948 -13.891 -10.254 1.00 4.32 C ATOM 386 C LEU A 26 0.739 -12.738 -11.231 1.00 23.13 C ATOM 387 O LEU A 26 -0.247 -12.008 -11.142 1.00 54.53 O ATOM 388 CB LEU A 26 1.464 -13.354 -8.917 1.00 74.31 C ATOM 389 CG LEU A 26 0.645 -12.228 -8.285 1.00 74.41 C ATOM 390 CD1 LEU A 26 0.488 -12.457 -6.790 1.00 1.33 C ATOM 391 CD2 LEU A 26 1.295 -10.879 -8.555 1.00 71.43 C ATOM 0 H LEU A 26 2.833 -14.792 -10.441 1.00 1.33 H new ATOM 0 HA LEU A 26 -0.010 -14.386 -10.095 1.00 4.32 H new ATOM 0 HB2 LEU A 26 1.512 -14.182 -8.210 1.00 74.31 H new ATOM 0 HB3 LEU A 26 2.484 -12.998 -9.061 1.00 74.31 H new ATOM 0 HG LEU A 26 -0.347 -12.228 -8.738 1.00 74.41 H new ATOM 0 HD11 LEU A 26 -0.097 -11.646 -6.357 1.00 1.33 H new ATOM 0 HD12 LEU A 26 -0.023 -13.405 -6.619 1.00 1.33 H new ATOM 0 HD13 LEU A 26 1.472 -12.485 -6.321 1.00 1.33 H new ATOM 0 HD21 LEU A 26 0.698 -10.090 -8.098 1.00 71.43 H new ATOM 0 HD22 LEU A 26 2.299 -10.867 -8.130 1.00 71.43 H new ATOM 0 HD23 LEU A 26 1.354 -10.712 -9.631 1.00 71.43 H new ATOM 403 N SER A 27 1.674 -12.583 -12.163 1.00 53.41 N ATOM 404 CA SER A 27 1.593 -11.518 -13.156 1.00 51.12 C ATOM 405 C SER A 27 1.250 -12.083 -14.531 1.00 52.44 C ATOM 406 O SER A 27 1.088 -11.338 -15.498 1.00 2.41 O ATOM 407 CB SER A 27 2.916 -10.752 -13.222 1.00 55.24 C ATOM 408 OG SER A 27 3.140 -10.017 -12.031 1.00 74.35 O ATOM 0 H SER A 27 2.496 -13.181 -12.251 1.00 53.41 H new ATOM 0 HA SER A 27 0.800 -10.834 -12.855 1.00 51.12 H new ATOM 0 HB2 SER A 27 3.737 -11.451 -13.381 1.00 55.24 H new ATOM 0 HB3 SER A 27 2.905 -10.074 -14.075 1.00 55.24 H new ATOM 0 HG SER A 27 3.757 -10.512 -11.453 1.00 74.35 H new ATOM 414 N SER A 28 1.140 -13.405 -14.611 1.00 2.14 N ATOM 415 CA SER A 28 0.820 -14.071 -15.867 1.00 61.54 C ATOM 416 C SER A 28 -0.679 -14.017 -16.145 1.00 32.44 C ATOM 417 O SER A 28 -1.149 -14.501 -17.174 1.00 71.42 O ATOM 418 CB SER A 28 1.292 -15.526 -15.832 1.00 34.40 C ATOM 419 OG SER A 28 2.551 -15.670 -16.466 1.00 74.24 O ATOM 0 H SER A 28 1.268 -14.036 -13.820 1.00 2.14 H new ATOM 0 HA SER A 28 1.339 -13.547 -16.670 1.00 61.54 H new ATOM 0 HB2 SER A 28 1.361 -15.864 -14.798 1.00 34.40 H new ATOM 0 HB3 SER A 28 0.558 -16.162 -16.327 1.00 34.40 H new ATOM 0 HG SER A 28 3.264 -15.439 -15.834 1.00 74.24 H new ATOM 425 N SER A 29 -1.425 -13.425 -15.217 1.00 40.15 N ATOM 426 CA SER A 29 -2.872 -13.310 -15.359 1.00 22.33 C ATOM 427 C SER A 29 -3.269 -11.888 -15.743 1.00 71.33 C ATOM 428 O SER A 29 -4.382 -11.445 -15.463 1.00 30.30 O ATOM 429 CB SER A 29 -3.566 -13.711 -14.056 1.00 30.13 C ATOM 430 OG SER A 29 -4.518 -14.736 -14.280 1.00 33.44 O ATOM 0 H SER A 29 -1.051 -13.018 -14.360 1.00 40.15 H new ATOM 0 HA SER A 29 -3.189 -13.984 -16.154 1.00 22.33 H new ATOM 0 HB2 SER A 29 -2.823 -14.052 -13.335 1.00 30.13 H new ATOM 0 HB3 SER A 29 -4.059 -12.842 -13.620 1.00 30.13 H new ATOM 0 HG SER A 29 -4.946 -14.976 -13.432 1.00 33.44 H new ATOM 436 N GLY A 30 -2.349 -11.177 -16.388 1.00 61.21 N ATOM 437 CA GLY A 30 -2.621 -9.813 -16.801 1.00 42.20 C ATOM 438 C GLY A 30 -2.628 -9.654 -18.308 1.00 41.25 C ATOM 439 O GLY A 30 -2.375 -8.567 -18.826 1.00 41.13 O ATOM 0 H GLY A 30 -1.420 -11.521 -16.632 1.00 61.21 H new ATOM 0 HA2 GLY A 30 -3.586 -9.501 -16.401 1.00 42.20 H new ATOM 0 HA3 GLY A 30 -1.869 -9.150 -16.372 1.00 42.20 H new ATOM 443 N GLY A 31 -2.917 -10.742 -19.016 1.00 32.14 N ATOM 444 CA GLY A 31 -2.949 -10.698 -20.466 1.00 3.32 C ATOM 445 C GLY A 31 -4.360 -10.750 -21.017 1.00 2.21 C ATOM 446 O GLY A 31 -4.675 -10.075 -21.997 1.00 0.14 O ATOM 0 H GLY A 31 -3.130 -11.653 -18.611 1.00 32.14 H new ATOM 0 HA2 GLY A 31 -2.462 -9.786 -20.809 1.00 3.32 H new ATOM 0 HA3 GLY A 31 -2.376 -11.535 -20.864 1.00 3.32 H new ATOM 450 N GLN A 32 -5.210 -11.554 -20.387 1.00 71.22 N ATOM 451 CA GLN A 32 -6.595 -11.693 -20.823 1.00 24.12 C ATOM 452 C GLN A 32 -7.450 -10.548 -20.290 1.00 73.43 C ATOM 453 O GLN A 32 -8.650 -10.482 -20.557 1.00 23.32 O ATOM 454 CB GLN A 32 -7.166 -13.033 -20.356 1.00 14.22 C ATOM 455 CG GLN A 32 -6.572 -14.232 -21.076 1.00 63.20 C ATOM 456 CD GLN A 32 -7.269 -15.531 -20.721 1.00 4.22 C ATOM 457 OE1 GLN A 32 -7.991 -15.609 -19.727 1.00 34.10 O ATOM 458 NE2 GLN A 32 -7.055 -16.559 -21.533 1.00 60.22 N ATOM 0 H GLN A 32 -4.965 -12.119 -19.574 1.00 71.22 H new ATOM 0 HA GLN A 32 -6.613 -11.659 -21.912 1.00 24.12 H new ATOM 0 HB2 GLN A 32 -6.991 -13.140 -19.285 1.00 14.22 H new ATOM 0 HB3 GLN A 32 -8.246 -13.029 -20.504 1.00 14.22 H new ATOM 0 HG2 GLN A 32 -6.636 -14.073 -22.152 1.00 63.20 H new ATOM 0 HG3 GLN A 32 -5.514 -14.312 -20.828 1.00 63.20 H new ATOM 0 HE21 GLN A 32 -6.449 -16.449 -22.346 1.00 60.22 H new ATOM 0 HE22 GLN A 32 -7.497 -17.459 -21.344 1.00 60.22 H new ATOM 467 N GLU A 33 -6.825 -9.649 -19.537 1.00 21.55 N ATOM 468 CA GLU A 33 -7.531 -8.508 -18.966 1.00 23.20 C ATOM 469 C GLU A 33 -8.069 -7.597 -20.065 1.00 0.50 C ATOM 470 O GLU A 33 -7.411 -7.379 -21.082 1.00 11.12 O ATOM 471 CB GLU A 33 -6.603 -7.717 -18.041 1.00 33.31 C ATOM 472 CG GLU A 33 -7.334 -6.981 -16.931 1.00 33.12 C ATOM 473 CD GLU A 33 -7.805 -7.908 -15.827 1.00 25.31 C ATOM 474 OE1 GLU A 33 -7.144 -8.944 -15.601 1.00 45.30 O ATOM 475 OE2 GLU A 33 -8.833 -7.599 -15.189 1.00 63.35 O ATOM 0 H GLU A 33 -5.832 -9.688 -19.308 1.00 21.55 H new ATOM 0 HA GLU A 33 -8.373 -8.886 -18.387 1.00 23.20 H new ATOM 0 HB2 GLU A 33 -5.878 -8.399 -17.597 1.00 33.31 H new ATOM 0 HB3 GLU A 33 -6.040 -6.996 -18.634 1.00 33.31 H new ATOM 0 HG2 GLU A 33 -6.675 -6.223 -16.507 1.00 33.12 H new ATOM 0 HG3 GLU A 33 -8.193 -6.457 -17.352 1.00 33.12 H new TER 482 GLU A 33