USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 SER N :NH3+ 168:sc= -0.0181 (180deg=-0.281) USER MOD Single : A 1 SER OG : rot 53:sc= 0.408 USER MOD Single : A 4 SER OG : rot 42:sc= 0.365 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 48:sc= 0.109 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -0.516 (180deg=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.182 -9.011 -10.151 1.00 61.23 N ATOM 2 CA SER A 1 11.159 -8.351 -10.954 1.00 21.21 C ATOM 3 C SER A 1 10.914 -6.929 -10.459 1.00 34.23 C ATOM 4 O SER A 1 9.818 -6.388 -10.611 1.00 5.15 O ATOM 5 CB SER A 1 9.855 -9.150 -10.913 1.00 12.11 C ATOM 6 OG SER A 1 9.642 -9.714 -9.630 1.00 63.15 O ATOM 0 H1 SER A 1 12.190 -10.028 -10.367 1.00 61.23 H new ATOM 0 H2 SER A 1 13.113 -8.603 -10.371 1.00 61.23 H new ATOM 0 H3 SER A 1 11.973 -8.873 -9.141 1.00 61.23 H new ATOM 0 HA SER A 1 11.515 -8.302 -11.983 1.00 21.21 H new ATOM 0 HB2 SER A 1 9.019 -8.500 -11.171 1.00 12.11 H new ATOM 0 HB3 SER A 1 9.887 -9.942 -11.661 1.00 12.11 H new ATOM 0 HG SER A 1 9.702 -9.011 -8.950 1.00 63.15 H new ATOM 12 N TRP A 2 11.940 -6.331 -9.866 1.00 45.33 N ATOM 13 CA TRP A 2 11.837 -4.971 -9.348 1.00 63.21 C ATOM 14 C TRP A 2 13.117 -4.187 -9.617 1.00 60.45 C ATOM 15 O TRP A 2 14.039 -4.186 -8.801 1.00 44.30 O ATOM 16 CB TRP A 2 11.547 -4.996 -7.847 1.00 35.43 C ATOM 17 CG TRP A 2 10.097 -5.204 -7.526 1.00 2.43 C ATOM 18 CD1 TRP A 2 9.106 -4.265 -7.567 1.00 42.14 C ATOM 19 CD2 TRP A 2 9.477 -6.426 -7.112 1.00 64.23 C ATOM 20 NE1 TRP A 2 7.908 -4.830 -7.205 1.00 35.33 N ATOM 21 CE2 TRP A 2 8.108 -6.155 -6.922 1.00 22.44 C ATOM 22 CE3 TRP A 2 9.945 -7.724 -6.887 1.00 10.42 C ATOM 23 CZ2 TRP A 2 7.206 -7.135 -6.515 1.00 54.52 C ATOM 24 CZ3 TRP A 2 9.048 -8.694 -6.483 1.00 70.21 C ATOM 25 CH2 TRP A 2 7.691 -8.396 -6.301 1.00 71.04 C ATOM 0 H TRP A 2 12.853 -6.766 -9.732 1.00 45.33 H new ATOM 0 HA TRP A 2 11.014 -4.475 -9.862 1.00 63.21 H new ATOM 0 HB2 TRP A 2 12.132 -5.791 -7.384 1.00 35.43 H new ATOM 0 HB3 TRP A 2 11.879 -4.057 -7.404 1.00 35.43 H new ATOM 0 HD1 TRP A 2 9.244 -3.230 -7.844 1.00 42.14 H new ATOM 0 HE1 TRP A 2 7.014 -4.342 -7.155 1.00 35.33 H new ATOM 0 HE3 TRP A 2 10.989 -7.964 -7.026 1.00 10.42 H new ATOM 0 HZ2 TRP A 2 6.160 -6.907 -6.373 1.00 54.52 H new ATOM 0 HZ3 TRP A 2 9.399 -9.700 -6.304 1.00 70.21 H new ATOM 0 HH2 TRP A 2 7.015 -9.177 -5.986 1.00 71.04 H new ATOM 36 N LEU A 3 13.167 -3.522 -10.766 1.00 64.02 N ATOM 37 CA LEU A 3 14.335 -2.733 -11.143 1.00 23.21 C ATOM 38 C LEU A 3 14.332 -1.383 -10.434 1.00 1.31 C ATOM 39 O LEU A 3 15.186 -1.111 -9.590 1.00 65.33 O ATOM 40 CB LEU A 3 14.368 -2.526 -12.658 1.00 64.52 C ATOM 41 CG LEU A 3 15.541 -3.171 -13.398 1.00 72.42 C ATOM 42 CD1 LEU A 3 15.131 -4.516 -13.978 1.00 61.23 C ATOM 43 CD2 LEU A 3 16.052 -2.249 -14.495 1.00 53.41 C ATOM 0 H LEU A 3 12.413 -3.513 -11.453 1.00 64.02 H new ATOM 0 HA LEU A 3 15.227 -3.281 -10.838 1.00 23.21 H new ATOM 0 HB2 LEU A 3 13.441 -2.916 -13.078 1.00 64.52 H new ATOM 0 HB3 LEU A 3 14.383 -1.455 -12.858 1.00 64.52 H new ATOM 0 HG LEU A 3 16.349 -3.336 -12.685 1.00 72.42 H new ATOM 0 HD11 LEU A 3 15.978 -4.960 -14.501 1.00 61.23 H new ATOM 0 HD12 LEU A 3 14.814 -5.178 -13.172 1.00 61.23 H new ATOM 0 HD13 LEU A 3 14.307 -4.375 -14.677 1.00 61.23 H new ATOM 0 HD21 LEU A 3 16.886 -2.724 -15.011 1.00 53.41 H new ATOM 0 HD22 LEU A 3 15.251 -2.051 -15.207 1.00 53.41 H new ATOM 0 HD23 LEU A 3 16.386 -1.309 -14.055 1.00 53.41 H new ATOM 55 N SER A 4 13.364 -0.540 -10.781 1.00 22.44 N ATOM 56 CA SER A 4 13.250 0.783 -10.179 1.00 23.14 C ATOM 57 C SER A 4 11.853 1.358 -10.392 1.00 5.34 C ATOM 58 O SER A 4 11.049 1.427 -9.462 1.00 52.14 O ATOM 59 CB SER A 4 14.299 1.727 -10.770 1.00 11.24 C ATOM 60 OG SER A 4 15.445 1.800 -9.939 1.00 50.44 O ATOM 0 H SER A 4 12.648 -0.750 -11.476 1.00 22.44 H new ATOM 0 HA SER A 4 13.423 0.684 -9.107 1.00 23.14 H new ATOM 0 HB2 SER A 4 14.587 1.380 -11.762 1.00 11.24 H new ATOM 0 HB3 SER A 4 13.870 2.722 -10.892 1.00 11.24 H new ATOM 0 HG SER A 4 15.666 0.905 -9.608 1.00 50.44 H new ATOM 66 N LYS A 5 11.572 1.771 -11.623 1.00 1.12 N ATOM 67 CA LYS A 5 10.273 2.340 -11.961 1.00 40.04 C ATOM 68 C LYS A 5 9.543 1.465 -12.975 1.00 63.33 C ATOM 69 O LYS A 5 8.613 1.915 -13.645 1.00 43.23 O ATOM 70 CB LYS A 5 10.443 3.754 -12.521 1.00 52.13 C ATOM 71 CG LYS A 5 11.689 3.926 -13.373 1.00 33.41 C ATOM 72 CD LYS A 5 11.653 3.030 -14.600 1.00 51.31 C ATOM 73 CE LYS A 5 10.465 3.355 -15.493 1.00 11.14 C ATOM 74 NZ LYS A 5 10.888 3.680 -16.883 1.00 1.21 N ATOM 0 H LYS A 5 12.227 1.722 -12.404 1.00 1.12 H new ATOM 0 HA LYS A 5 9.676 2.386 -11.050 1.00 40.04 H new ATOM 0 HB2 LYS A 5 9.567 4.007 -13.118 1.00 52.13 H new ATOM 0 HB3 LYS A 5 10.479 4.462 -11.693 1.00 52.13 H new ATOM 0 HG2 LYS A 5 11.778 4.967 -13.684 1.00 33.41 H new ATOM 0 HG3 LYS A 5 12.573 3.695 -12.778 1.00 33.41 H new ATOM 0 HD2 LYS A 5 12.577 3.148 -15.165 1.00 51.31 H new ATOM 0 HD3 LYS A 5 11.601 1.987 -14.289 1.00 51.31 H new ATOM 0 HE2 LYS A 5 9.781 2.506 -15.511 1.00 11.14 H new ATOM 0 HE3 LYS A 5 9.916 4.198 -15.074 1.00 11.14 H new ATOM 0 HZ1 LYS A 5 10.050 3.896 -17.460 1.00 1.21 H new ATOM 0 HZ2 LYS A 5 11.520 4.506 -16.869 1.00 1.21 H new ATOM 0 HZ3 LYS A 5 11.390 2.866 -17.292 1.00 1.21 H new ATOM 88 N THR A 6 9.970 0.210 -13.083 1.00 35.14 N ATOM 89 CA THR A 6 9.357 -0.728 -14.014 1.00 74.51 C ATOM 90 C THR A 6 7.942 -1.092 -13.577 1.00 62.13 C ATOM 91 O THR A 6 7.751 -1.826 -12.608 1.00 41.11 O ATOM 92 CB THR A 6 10.190 -2.018 -14.142 1.00 54.22 C ATOM 93 OG1 THR A 6 10.629 -2.448 -12.849 1.00 1.30 O ATOM 94 CG2 THR A 6 11.394 -1.797 -15.045 1.00 52.40 C ATOM 0 H THR A 6 10.738 -0.179 -12.537 1.00 35.14 H new ATOM 0 HA THR A 6 9.318 -0.231 -14.983 1.00 74.51 H new ATOM 0 HB THR A 6 9.560 -2.789 -14.586 1.00 54.22 H new ATOM 0 HG1 THR A 6 9.872 -2.440 -12.227 1.00 1.30 H new ATOM 0 HG21 THR A 6 11.967 -2.721 -15.120 1.00 52.40 H new ATOM 0 HG22 THR A 6 11.055 -1.498 -16.037 1.00 52.40 H new ATOM 0 HG23 THR A 6 12.024 -1.013 -14.626 1.00 52.40 H new ATOM 102 N ALA A 7 6.954 -0.575 -14.299 1.00 55.41 N ATOM 103 CA ALA A 7 5.556 -0.848 -13.987 1.00 41.52 C ATOM 104 C ALA A 7 5.025 -2.011 -14.818 1.00 42.32 C ATOM 105 O ALA A 7 3.822 -2.121 -15.054 1.00 52.31 O ATOM 106 CB ALA A 7 4.711 0.397 -14.217 1.00 62.22 C ATOM 0 H ALA A 7 7.095 0.035 -15.104 1.00 55.41 H new ATOM 0 HA ALA A 7 5.492 -1.128 -12.936 1.00 41.52 H new ATOM 0 HB1 ALA A 7 3.670 0.179 -13.980 1.00 62.22 H new ATOM 0 HB2 ALA A 7 5.068 1.203 -13.575 1.00 62.22 H new ATOM 0 HB3 ALA A 7 4.790 0.702 -15.260 1.00 62.22 H new ATOM 112 N LYS A 8 5.930 -2.877 -15.261 1.00 21.23 N ATOM 113 CA LYS A 8 5.554 -4.033 -16.065 1.00 73.34 C ATOM 114 C LYS A 8 4.486 -4.863 -15.360 1.00 22.35 C ATOM 115 O LYS A 8 3.719 -5.582 -16.001 1.00 22.25 O ATOM 116 CB LYS A 8 6.781 -4.901 -16.354 1.00 50.33 C ATOM 117 CG LYS A 8 7.926 -4.139 -16.998 1.00 44.22 C ATOM 118 CD LYS A 8 8.808 -5.055 -17.830 1.00 31.30 C ATOM 119 CE LYS A 8 10.119 -4.380 -18.202 1.00 22.50 C ATOM 120 NZ LYS A 8 10.961 -5.246 -19.073 1.00 70.43 N ATOM 0 H LYS A 8 6.930 -2.800 -15.076 1.00 21.23 H new ATOM 0 HA LYS A 8 5.143 -3.670 -17.007 1.00 73.34 H new ATOM 0 HB2 LYS A 8 7.130 -5.345 -15.421 1.00 50.33 H new ATOM 0 HB3 LYS A 8 6.489 -5.722 -17.008 1.00 50.33 H new ATOM 0 HG2 LYS A 8 7.526 -3.345 -17.629 1.00 44.22 H new ATOM 0 HG3 LYS A 8 8.526 -3.659 -16.224 1.00 44.22 H new ATOM 0 HD2 LYS A 8 9.014 -5.969 -17.272 1.00 31.30 H new ATOM 0 HD3 LYS A 8 8.278 -5.347 -18.737 1.00 31.30 H new ATOM 0 HE2 LYS A 8 9.911 -3.441 -18.715 1.00 22.50 H new ATOM 0 HE3 LYS A 8 10.670 -4.132 -17.295 1.00 22.50 H new ATOM 0 HZ1 LYS A 8 11.845 -4.750 -19.304 1.00 70.43 H new ATOM 0 HZ2 LYS A 8 11.181 -6.131 -18.574 1.00 70.43 H new ATOM 0 HZ3 LYS A 8 10.446 -5.462 -19.950 1.00 70.43 H new ATOM 134 N LYS A 9 4.441 -4.758 -14.036 1.00 22.42 N ATOM 135 CA LYS A 9 3.466 -5.497 -13.242 1.00 40.20 C ATOM 136 C LYS A 9 3.622 -5.182 -11.758 1.00 3.13 C ATOM 137 O LYS A 9 3.535 -6.073 -10.911 1.00 45.52 O ATOM 138 CB LYS A 9 3.623 -7.001 -13.474 1.00 72.24 C ATOM 139 CG LYS A 9 5.060 -7.485 -13.381 1.00 14.31 C ATOM 140 CD LYS A 9 5.197 -8.638 -12.402 1.00 22.34 C ATOM 141 CE LYS A 9 6.201 -9.670 -12.893 1.00 72.11 C ATOM 142 NZ LYS A 9 6.216 -10.884 -12.031 1.00 10.03 N ATOM 0 H LYS A 9 5.069 -4.168 -13.490 1.00 22.42 H new ATOM 0 HA LYS A 9 2.469 -5.189 -13.558 1.00 40.20 H new ATOM 0 HB2 LYS A 9 3.020 -7.538 -12.742 1.00 72.24 H new ATOM 0 HB3 LYS A 9 3.227 -7.251 -14.458 1.00 72.24 H new ATOM 0 HG2 LYS A 9 5.403 -7.800 -14.366 1.00 14.31 H new ATOM 0 HG3 LYS A 9 5.703 -6.662 -13.068 1.00 14.31 H new ATOM 0 HD2 LYS A 9 5.511 -8.256 -11.431 1.00 22.34 H new ATOM 0 HD3 LYS A 9 4.226 -9.113 -12.259 1.00 22.34 H new ATOM 0 HE2 LYS A 9 5.958 -9.955 -13.917 1.00 72.11 H new ATOM 0 HE3 LYS A 9 7.197 -9.227 -12.913 1.00 72.11 H new ATOM 0 HZ1 LYS A 9 6.913 -11.563 -12.399 1.00 10.03 H new ATOM 0 HZ2 LYS A 9 6.473 -10.617 -11.059 1.00 10.03 H new ATOM 0 HZ3 LYS A 9 5.273 -11.322 -12.032 1.00 10.03 H new ATOM 156 N LEU A 10 3.852 -3.911 -11.448 1.00 54.44 N ATOM 157 CA LEU A 10 4.018 -3.478 -10.065 1.00 42.22 C ATOM 158 C LEU A 10 2.673 -3.122 -9.440 1.00 42.53 C ATOM 159 O LEU A 10 2.257 -3.727 -8.453 1.00 62.44 O ATOM 160 CB LEU A 10 4.960 -2.274 -9.997 1.00 21.44 C ATOM 161 CG LEU A 10 6.418 -2.582 -9.654 1.00 42.01 C ATOM 162 CD1 LEU A 10 6.952 -3.695 -10.542 1.00 71.04 C ATOM 163 CD2 LEU A 10 7.274 -1.331 -9.791 1.00 54.15 C ATOM 0 H LEU A 10 3.928 -3.162 -12.136 1.00 54.44 H new ATOM 0 HA LEU A 10 4.452 -4.304 -9.501 1.00 42.22 H new ATOM 0 HB2 LEU A 10 4.934 -1.763 -10.959 1.00 21.44 H new ATOM 0 HB3 LEU A 10 4.573 -1.576 -9.255 1.00 21.44 H new ATOM 0 HG LEU A 10 6.464 -2.918 -8.618 1.00 42.01 H new ATOM 0 HD11 LEU A 10 7.991 -3.900 -10.283 1.00 71.04 H new ATOM 0 HD12 LEU A 10 6.356 -4.596 -10.394 1.00 71.04 H new ATOM 0 HD13 LEU A 10 6.892 -3.388 -11.586 1.00 71.04 H new ATOM 0 HD21 LEU A 10 8.308 -1.569 -9.543 1.00 54.15 H new ATOM 0 HD22 LEU A 10 7.222 -0.965 -10.816 1.00 54.15 H new ATOM 0 HD23 LEU A 10 6.906 -0.562 -9.112 1.00 54.15 H new ATOM 175 N GLU A 11 1.998 -2.136 -10.024 1.00 33.34 N ATOM 176 CA GLU A 11 0.699 -1.701 -9.524 1.00 32.11 C ATOM 177 C GLU A 11 0.146 -0.558 -10.370 1.00 14.11 C ATOM 178 O GLU A 11 0.869 0.054 -11.155 1.00 31.50 O ATOM 179 CB GLU A 11 0.811 -1.261 -8.063 1.00 0.12 C ATOM 180 CG GLU A 11 0.138 -2.212 -7.087 1.00 54.53 C ATOM 181 CD GLU A 11 -1.341 -1.921 -6.916 1.00 3.00 C ATOM 182 OE1 GLU A 11 -1.875 -1.089 -7.679 1.00 3.04 O ATOM 183 OE2 GLU A 11 -1.964 -2.527 -6.019 1.00 4.54 O ATOM 0 H GLU A 11 2.329 -1.625 -10.842 1.00 33.34 H new ATOM 0 HA GLU A 11 0.012 -2.545 -9.590 1.00 32.11 H new ATOM 0 HB2 GLU A 11 1.865 -1.170 -7.800 1.00 0.12 H new ATOM 0 HB3 GLU A 11 0.368 -0.271 -7.956 1.00 0.12 H new ATOM 0 HG2 GLU A 11 0.265 -3.236 -7.437 1.00 54.53 H new ATOM 0 HG3 GLU A 11 0.633 -2.143 -6.118 1.00 54.53 H new ATOM 190 N ASN A 12 -1.143 -0.276 -10.203 1.00 64.04 N ATOM 191 CA ASN A 12 -1.794 0.793 -10.952 1.00 71.40 C ATOM 192 C ASN A 12 -1.435 2.158 -10.375 1.00 2.42 C ATOM 193 O ASN A 12 -0.642 2.900 -10.955 1.00 23.20 O ATOM 194 CB ASN A 12 -3.312 0.603 -10.936 1.00 32.14 C ATOM 195 CG ASN A 12 -3.740 -0.694 -11.594 1.00 61.34 C ATOM 196 OD1 ASN A 12 -3.429 -0.944 -12.759 1.00 53.33 O ATOM 197 ND2 ASN A 12 -4.457 -1.528 -10.850 1.00 10.34 N ATOM 0 H ASN A 12 -1.756 -0.772 -9.556 1.00 64.04 H new ATOM 0 HA ASN A 12 -1.440 0.749 -11.982 1.00 71.40 H new ATOM 0 HB2 ASN A 12 -3.666 0.618 -9.905 1.00 32.14 H new ATOM 0 HB3 ASN A 12 -3.786 1.440 -11.448 1.00 32.14 H new ATOM 0 HD21 ASN A 12 -4.773 -2.416 -11.240 1.00 10.34 H new ATOM 0 HD22 ASN A 12 -4.692 -1.280 -9.889 1.00 10.34 H new ATOM 204 N SER A 13 -2.024 2.484 -9.229 1.00 22.15 N ATOM 205 CA SER A 13 -1.769 3.762 -8.574 1.00 24.42 C ATOM 206 C SER A 13 -0.907 3.572 -7.329 1.00 64.24 C ATOM 207 O SER A 13 -0.388 4.536 -6.767 1.00 62.14 O ATOM 208 CB SER A 13 -3.088 4.438 -8.196 1.00 20.40 C ATOM 209 OG SER A 13 -3.396 5.491 -9.092 1.00 74.14 O ATOM 0 H SER A 13 -2.681 1.881 -8.735 1.00 22.15 H new ATOM 0 HA SER A 13 -1.230 4.400 -9.275 1.00 24.42 H new ATOM 0 HB2 SER A 13 -3.893 3.703 -8.204 1.00 20.40 H new ATOM 0 HB3 SER A 13 -3.022 4.828 -7.180 1.00 20.40 H new ATOM 0 HG SER A 13 -4.244 5.906 -8.830 1.00 74.14 H new ATOM 215 N ALA A 14 -0.759 2.321 -6.905 1.00 0.23 N ATOM 216 CA ALA A 14 0.041 2.003 -5.729 1.00 1.25 C ATOM 217 C ALA A 14 1.526 2.217 -6.000 1.00 42.45 C ATOM 218 O ALA A 14 2.346 2.194 -5.082 1.00 61.12 O ATOM 219 CB ALA A 14 -0.215 0.570 -5.288 1.00 34.25 C ATOM 0 H ALA A 14 -1.183 1.512 -7.359 1.00 0.23 H new ATOM 0 HA ALA A 14 -0.256 2.678 -4.926 1.00 1.25 H new ATOM 0 HB1 ALA A 14 0.389 0.346 -4.409 1.00 34.25 H new ATOM 0 HB2 ALA A 14 -1.270 0.447 -5.044 1.00 34.25 H new ATOM 0 HB3 ALA A 14 0.052 -0.112 -6.095 1.00 34.25 H new ATOM 225 N LYS A 15 1.867 2.426 -7.268 1.00 32.42 N ATOM 226 CA LYS A 15 3.253 2.645 -7.662 1.00 24.42 C ATOM 227 C LYS A 15 3.626 4.119 -7.545 1.00 53.22 C ATOM 228 O LYS A 15 4.802 4.467 -7.445 1.00 45.31 O ATOM 229 CB LYS A 15 3.480 2.162 -9.096 1.00 52.44 C ATOM 230 CG LYS A 15 2.935 3.111 -10.150 1.00 43.31 C ATOM 231 CD LYS A 15 3.989 4.110 -10.599 1.00 61.44 C ATOM 232 CE LYS A 15 3.478 5.539 -10.507 1.00 11.24 C ATOM 233 NZ LYS A 15 3.208 6.120 -11.851 1.00 72.10 N ATOM 0 H LYS A 15 1.201 2.448 -8.040 1.00 32.42 H new ATOM 0 HA LYS A 15 3.890 2.073 -6.988 1.00 24.42 H new ATOM 0 HB2 LYS A 15 4.549 2.025 -9.260 1.00 52.44 H new ATOM 0 HB3 LYS A 15 3.011 1.186 -9.220 1.00 52.44 H new ATOM 0 HG2 LYS A 15 2.585 2.539 -11.009 1.00 43.31 H new ATOM 0 HG3 LYS A 15 2.073 3.645 -9.750 1.00 43.31 H new ATOM 0 HD2 LYS A 15 4.881 4.001 -9.982 1.00 61.44 H new ATOM 0 HD3 LYS A 15 4.283 3.893 -11.626 1.00 61.44 H new ATOM 0 HE2 LYS A 15 2.565 5.560 -9.912 1.00 11.24 H new ATOM 0 HE3 LYS A 15 4.212 6.154 -9.986 1.00 11.24 H new ATOM 0 HZ1 LYS A 15 3.160 7.156 -11.778 1.00 72.10 H new ATOM 0 HZ2 LYS A 15 3.972 5.854 -12.504 1.00 72.10 H new ATOM 0 HZ3 LYS A 15 2.303 5.756 -12.211 1.00 72.10 H new ATOM 247 N LYS A 16 2.616 4.983 -7.557 1.00 72.54 N ATOM 248 CA LYS A 16 2.836 6.420 -7.450 1.00 72.13 C ATOM 249 C LYS A 16 3.128 6.819 -6.008 1.00 5.54 C ATOM 250 O LYS A 16 3.944 7.706 -5.752 1.00 72.14 O ATOM 251 CB LYS A 16 1.613 7.184 -7.964 1.00 62.52 C ATOM 252 CG LYS A 16 1.903 8.049 -9.179 1.00 33.53 C ATOM 253 CD LYS A 16 0.957 7.733 -10.326 1.00 3.52 C ATOM 254 CE LYS A 16 -0.496 7.917 -9.917 1.00 11.13 C ATOM 255 NZ LYS A 16 -1.223 8.826 -10.845 1.00 50.53 N ATOM 0 H LYS A 16 1.636 4.712 -7.640 1.00 72.54 H new ATOM 0 HA LYS A 16 3.701 6.677 -8.062 1.00 72.13 H new ATOM 0 HB2 LYS A 16 0.828 6.470 -8.215 1.00 62.52 H new ATOM 0 HB3 LYS A 16 1.226 7.814 -7.163 1.00 62.52 H new ATOM 0 HG2 LYS A 16 1.810 9.101 -8.909 1.00 33.53 H new ATOM 0 HG3 LYS A 16 2.932 7.892 -9.501 1.00 33.53 H new ATOM 0 HD2 LYS A 16 1.182 8.380 -11.174 1.00 3.52 H new ATOM 0 HD3 LYS A 16 1.116 6.707 -10.658 1.00 3.52 H new ATOM 0 HE2 LYS A 16 -0.993 6.947 -9.896 1.00 11.13 H new ATOM 0 HE3 LYS A 16 -0.540 8.320 -8.905 1.00 11.13 H new ATOM 0 HZ1 LYS A 16 -2.210 8.925 -10.532 1.00 50.53 H new ATOM 0 HZ2 LYS A 16 -0.765 9.760 -10.847 1.00 50.53 H new ATOM 0 HZ3 LYS A 16 -1.203 8.429 -11.806 1.00 50.53 H new ATOM 269 N ARG A 17 2.459 6.159 -5.068 1.00 43.21 N ATOM 270 CA ARG A 17 2.648 6.446 -3.651 1.00 63.12 C ATOM 271 C ARG A 17 4.034 6.007 -3.188 1.00 4.10 C ATOM 272 O ARG A 17 4.635 6.634 -2.314 1.00 72.15 O ATOM 273 CB ARG A 17 1.574 5.743 -2.819 1.00 64.31 C ATOM 274 CG ARG A 17 1.792 4.244 -2.685 1.00 11.40 C ATOM 275 CD ARG A 17 0.471 3.496 -2.589 1.00 5.22 C ATOM 276 NE ARG A 17 0.073 3.264 -1.203 1.00 4.41 N ATOM 277 CZ ARG A 17 -1.045 2.638 -0.854 1.00 61.04 C ATOM 278 NH1 ARG A 17 -1.871 2.183 -1.786 1.00 34.33 N ATOM 279 NH2 ARG A 17 -1.338 2.465 0.428 1.00 10.42 N ATOM 0 H ARG A 17 1.781 5.422 -5.262 1.00 43.21 H new ATOM 0 HA ARG A 17 2.561 7.523 -3.509 1.00 63.12 H new ATOM 0 HB2 ARG A 17 1.547 6.188 -1.824 1.00 64.31 H new ATOM 0 HB3 ARG A 17 0.600 5.921 -3.274 1.00 64.31 H new ATOM 0 HG2 ARG A 17 2.357 3.879 -3.543 1.00 11.40 H new ATOM 0 HG3 ARG A 17 2.392 4.040 -1.798 1.00 11.40 H new ATOM 0 HD2 ARG A 17 -0.306 4.066 -3.099 1.00 5.22 H new ATOM 0 HD3 ARG A 17 0.557 2.540 -3.106 1.00 5.22 H new ATOM 0 HE ARG A 17 0.688 3.601 -0.462 1.00 4.41 H new ATOM 0 HH11 ARG A 17 -1.648 2.314 -2.773 1.00 34.33 H new ATOM 0 HH12 ARG A 17 -2.729 1.702 -1.516 1.00 34.33 H new ATOM 0 HH21 ARG A 17 -0.704 2.813 1.147 1.00 10.42 H new ATOM 0 HH22 ARG A 17 -2.197 1.984 0.694 1.00 10.42 H new ATOM 293 N ILE A 18 4.536 4.927 -3.778 1.00 55.43 N ATOM 294 CA ILE A 18 5.850 4.406 -3.426 1.00 63.24 C ATOM 295 C ILE A 18 6.955 5.164 -4.154 1.00 63.11 C ATOM 296 O ILE A 18 8.094 5.219 -3.690 1.00 61.30 O ATOM 297 CB ILE A 18 5.968 2.906 -3.758 1.00 1.35 C ATOM 298 CG1 ILE A 18 5.892 2.688 -5.270 1.00 44.21 C ATOM 299 CG2 ILE A 18 4.876 2.120 -3.048 1.00 71.11 C ATOM 300 CD1 ILE A 18 5.980 1.234 -5.676 1.00 20.41 C ATOM 0 H ILE A 18 4.052 4.396 -4.502 1.00 55.43 H new ATOM 0 HA ILE A 18 5.966 4.543 -2.351 1.00 63.24 H new ATOM 0 HB ILE A 18 6.935 2.546 -3.407 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.956 3.105 -5.642 1.00 44.21 H new ATOM 0 HG13 ILE A 18 6.700 3.240 -5.750 1.00 44.21 H new ATOM 0 HG21 ILE A 18 4.972 1.062 -3.292 1.00 71.11 H new ATOM 0 HG22 ILE A 18 4.973 2.254 -1.971 1.00 71.11 H new ATOM 0 HG23 ILE A 18 3.899 2.480 -3.372 1.00 71.11 H new ATOM 0 HD11 ILE A 18 5.919 1.155 -6.761 1.00 20.41 H new ATOM 0 HD12 ILE A 18 6.928 0.818 -5.334 1.00 20.41 H new ATOM 0 HD13 ILE A 18 5.157 0.680 -5.225 1.00 20.41 H new ATOM 312 N SER A 19 6.611 5.749 -5.297 1.00 15.13 N ATOM 313 CA SER A 19 7.574 6.503 -6.090 1.00 53.24 C ATOM 314 C SER A 19 8.059 7.734 -5.330 1.00 62.32 C ATOM 315 O SER A 19 9.060 8.348 -5.698 1.00 12.11 O ATOM 316 CB SER A 19 6.950 6.926 -7.422 1.00 32.41 C ATOM 317 OG SER A 19 6.717 8.323 -7.455 1.00 50.04 O ATOM 0 H SER A 19 5.672 5.715 -5.694 1.00 15.13 H new ATOM 0 HA SER A 19 8.430 5.857 -6.286 1.00 53.24 H new ATOM 0 HB2 SER A 19 7.611 6.645 -8.242 1.00 32.41 H new ATOM 0 HB3 SER A 19 6.011 6.394 -7.572 1.00 32.41 H new ATOM 0 HG SER A 19 6.320 8.568 -8.317 1.00 50.04 H new ATOM 323 N GLU A 20 7.342 8.087 -4.268 1.00 72.51 N ATOM 324 CA GLU A 20 7.699 9.244 -3.456 1.00 52.13 C ATOM 325 C GLU A 20 8.723 8.866 -2.390 1.00 70.12 C ATOM 326 O GLU A 20 9.681 9.599 -2.146 1.00 73.53 O ATOM 327 CB GLU A 20 6.452 9.835 -2.795 1.00 20.24 C ATOM 328 CG GLU A 20 6.385 11.351 -2.867 1.00 3.14 C ATOM 329 CD GLU A 20 5.426 11.942 -1.851 1.00 61.35 C ATOM 330 OE1 GLU A 20 5.573 11.638 -0.649 1.00 53.12 O ATOM 331 OE2 GLU A 20 4.529 12.708 -2.260 1.00 52.31 O ATOM 0 H GLU A 20 6.511 7.589 -3.950 1.00 72.51 H new ATOM 0 HA GLU A 20 8.143 9.993 -4.112 1.00 52.13 H new ATOM 0 HB2 GLU A 20 5.566 9.418 -3.273 1.00 20.24 H new ATOM 0 HB3 GLU A 20 6.425 9.528 -1.750 1.00 20.24 H new ATOM 0 HG2 GLU A 20 7.381 11.763 -2.704 1.00 3.14 H new ATOM 0 HG3 GLU A 20 6.077 11.650 -3.869 1.00 3.14 H new ATOM 338 N GLY A 21 8.513 7.716 -1.757 1.00 75.31 N ATOM 339 CA GLY A 21 9.424 7.260 -0.724 1.00 63.11 C ATOM 340 C GLY A 21 10.636 6.549 -1.293 1.00 62.10 C ATOM 341 O GLY A 21 11.739 6.662 -0.756 1.00 73.24 O ATOM 0 H GLY A 21 7.728 7.092 -1.941 1.00 75.31 H new ATOM 0 HA2 GLY A 21 9.752 8.113 -0.131 1.00 63.11 H new ATOM 0 HA3 GLY A 21 8.895 6.587 -0.049 1.00 63.11 H new ATOM 345 N ILE A 22 10.432 5.814 -2.381 1.00 22.32 N ATOM 346 CA ILE A 22 11.517 5.081 -3.022 1.00 4.42 C ATOM 347 C ILE A 22 12.428 6.021 -3.804 1.00 2.50 C ATOM 348 O ILE A 22 13.579 5.692 -4.090 1.00 73.33 O ATOM 349 CB ILE A 22 10.979 3.996 -3.973 1.00 43.43 C ATOM 350 CG1 ILE A 22 12.072 2.970 -4.281 1.00 55.02 C ATOM 351 CG2 ILE A 22 10.461 4.627 -5.257 1.00 11.41 C ATOM 352 CD1 ILE A 22 11.617 1.863 -5.207 1.00 1.41 C ATOM 0 H ILE A 22 9.526 5.710 -2.837 1.00 22.32 H new ATOM 0 HA ILE A 22 12.089 4.603 -2.226 1.00 4.42 H new ATOM 0 HB ILE A 22 10.151 3.482 -3.484 1.00 43.43 H new ATOM 0 HG12 ILE A 22 12.923 3.482 -4.730 1.00 55.02 H new ATOM 0 HG13 ILE A 22 12.421 2.531 -3.346 1.00 55.02 H new ATOM 0 HG21 ILE A 22 10.084 3.848 -5.919 1.00 11.41 H new ATOM 0 HG22 ILE A 22 9.656 5.323 -5.021 1.00 11.41 H new ATOM 0 HG23 ILE A 22 11.271 5.163 -5.752 1.00 11.41 H new ATOM 0 HD11 ILE A 22 12.442 1.173 -5.382 1.00 1.41 H new ATOM 0 HD12 ILE A 22 10.785 1.326 -4.751 1.00 1.41 H new ATOM 0 HD13 ILE A 22 11.296 2.292 -6.156 1.00 1.41 H new ATOM 364 N ALA A 23 11.906 7.195 -4.145 1.00 73.22 N ATOM 365 CA ALA A 23 12.673 8.185 -4.891 1.00 32.22 C ATOM 366 C ALA A 23 13.765 8.800 -4.023 1.00 1.31 C ATOM 367 O ALA A 23 14.870 9.067 -4.496 1.00 63.11 O ATOM 368 CB ALA A 23 11.752 9.269 -5.431 1.00 33.21 C ATOM 0 H ALA A 23 10.955 7.484 -3.916 1.00 73.22 H new ATOM 0 HA ALA A 23 13.153 7.681 -5.730 1.00 32.22 H new ATOM 0 HB1 ALA A 23 12.338 10.001 -5.986 1.00 33.21 H new ATOM 0 HB2 ALA A 23 11.011 8.821 -6.093 1.00 33.21 H new ATOM 0 HB3 ALA A 23 11.246 9.763 -4.602 1.00 33.21 H new ATOM 374 N ILE A 24 13.449 9.024 -2.752 1.00 13.01 N ATOM 375 CA ILE A 24 14.404 9.608 -1.819 1.00 21.13 C ATOM 376 C ILE A 24 15.238 8.528 -1.138 1.00 35.34 C ATOM 377 O ILE A 24 16.374 8.769 -0.733 1.00 43.40 O ATOM 378 CB ILE A 24 13.696 10.450 -0.741 1.00 72.20 C ATOM 379 CG1 ILE A 24 12.860 9.550 0.172 1.00 1.52 C ATOM 380 CG2 ILE A 24 12.822 11.514 -1.389 1.00 63.42 C ATOM 381 CD1 ILE A 24 12.137 10.305 1.266 1.00 24.11 C ATOM 0 H ILE A 24 12.539 8.810 -2.345 1.00 13.01 H new ATOM 0 HA ILE A 24 15.059 10.256 -2.402 1.00 21.13 H new ATOM 0 HB ILE A 24 14.453 10.949 -0.135 1.00 72.20 H new ATOM 0 HG12 ILE A 24 12.129 9.012 -0.432 1.00 1.52 H new ATOM 0 HG13 ILE A 24 13.510 8.802 0.626 1.00 1.52 H new ATOM 0 HG21 ILE A 24 12.328 12.101 -0.614 1.00 63.42 H new ATOM 0 HG22 ILE A 24 13.441 12.170 -2.002 1.00 63.42 H new ATOM 0 HG23 ILE A 24 12.070 11.035 -2.016 1.00 63.42 H new ATOM 0 HD11 ILE A 24 11.565 9.605 1.874 1.00 24.11 H new ATOM 0 HD12 ILE A 24 12.864 10.821 1.894 1.00 24.11 H new ATOM 0 HD13 ILE A 24 11.461 11.034 0.819 1.00 24.11 H new ATOM 393 N ALA A 25 14.665 7.335 -1.016 1.00 34.31 N ATOM 394 CA ALA A 25 15.356 6.216 -0.387 1.00 72.15 C ATOM 395 C ALA A 25 16.508 5.724 -1.257 1.00 73.22 C ATOM 396 O ALA A 25 17.558 5.332 -0.748 1.00 62.54 O ATOM 397 CB ALA A 25 14.380 5.082 -0.109 1.00 63.12 C ATOM 0 H ALA A 25 13.724 7.119 -1.345 1.00 34.31 H new ATOM 0 HA ALA A 25 15.772 6.563 0.559 1.00 72.15 H new ATOM 0 HB1 ALA A 25 14.910 4.253 0.361 1.00 63.12 H new ATOM 0 HB2 ALA A 25 13.593 5.434 0.558 1.00 63.12 H new ATOM 0 HB3 ALA A 25 13.937 4.745 -1.046 1.00 63.12 H new ATOM 403 N ILE A 26 16.303 5.747 -2.570 1.00 24.21 N ATOM 404 CA ILE A 26 17.326 5.303 -3.510 1.00 14.25 C ATOM 405 C ILE A 26 18.259 6.448 -3.887 1.00 41.23 C ATOM 406 O ILE A 26 19.415 6.226 -4.246 1.00 2.11 O ATOM 407 CB ILE A 26 16.699 4.723 -4.791 1.00 33.20 C ATOM 408 CG1 ILE A 26 15.797 3.534 -4.451 1.00 2.23 C ATOM 409 CG2 ILE A 26 17.786 4.307 -5.771 1.00 34.21 C ATOM 410 CD1 ILE A 26 16.489 2.465 -3.634 1.00 42.40 C ATOM 0 H ILE A 26 15.439 6.068 -3.007 1.00 24.21 H new ATOM 0 HA ILE A 26 17.898 4.522 -3.009 1.00 14.25 H new ATOM 0 HB ILE A 26 16.089 5.495 -5.261 1.00 33.20 H new ATOM 0 HG12 ILE A 26 14.927 3.894 -3.902 1.00 2.23 H new ATOM 0 HG13 ILE A 26 15.429 3.091 -5.376 1.00 2.23 H new ATOM 0 HG21 ILE A 26 17.327 3.899 -6.672 1.00 34.21 H new ATOM 0 HG22 ILE A 26 18.391 5.175 -6.033 1.00 34.21 H new ATOM 0 HG23 ILE A 26 18.420 3.549 -5.311 1.00 34.21 H new ATOM 0 HD11 ILE A 26 15.790 1.654 -3.430 1.00 42.40 H new ATOM 0 HD12 ILE A 26 17.343 2.078 -4.190 1.00 42.40 H new ATOM 0 HD13 ILE A 26 16.833 2.893 -2.692 1.00 42.40 H new ATOM 422 N GLN A 27 17.749 7.673 -3.802 1.00 63.33 N ATOM 423 CA GLN A 27 18.538 8.853 -4.134 1.00 65.03 C ATOM 424 C GLN A 27 19.792 8.931 -3.269 1.00 31.11 C ATOM 425 O GLN A 27 20.774 9.573 -3.638 1.00 64.41 O ATOM 426 CB GLN A 27 17.700 10.120 -3.954 1.00 65.12 C ATOM 427 CG GLN A 27 18.488 11.404 -4.158 1.00 52.22 C ATOM 428 CD GLN A 27 17.730 12.429 -4.979 1.00 0.34 C ATOM 429 OE1 GLN A 27 18.050 12.669 -6.143 1.00 61.02 O ATOM 430 NE2 GLN A 27 16.718 13.041 -4.374 1.00 43.00 N ATOM 0 H GLN A 27 16.794 7.874 -3.506 1.00 63.33 H new ATOM 0 HA GLN A 27 18.843 8.773 -5.177 1.00 65.03 H new ATOM 0 HB2 GLN A 27 16.868 10.098 -4.658 1.00 65.12 H new ATOM 0 HB3 GLN A 27 17.270 10.122 -2.952 1.00 65.12 H new ATOM 0 HG2 GLN A 27 18.735 11.833 -3.187 1.00 52.22 H new ATOM 0 HG3 GLN A 27 19.431 11.172 -4.653 1.00 52.22 H new ATOM 0 HE21 GLN A 27 16.487 12.811 -3.407 1.00 43.00 H new ATOM 0 HE22 GLN A 27 16.172 13.741 -4.876 1.00 43.00 H new ATOM 439 N GLY A 28 19.750 8.273 -2.114 1.00 70.43 N ATOM 440 CA GLY A 28 20.888 8.281 -1.214 1.00 62.31 C ATOM 441 C GLY A 28 21.180 6.910 -0.636 1.00 13.23 C ATOM 442 O GLY A 28 21.846 6.791 0.392 1.00 53.22 O ATOM 0 H GLY A 28 18.948 7.735 -1.786 1.00 70.43 H new ATOM 0 HA2 GLY A 28 21.767 8.641 -1.748 1.00 62.31 H new ATOM 0 HA3 GLY A 28 20.699 8.982 -0.401 1.00 62.31 H new ATOM 446 N GLY A 29 20.678 5.871 -1.297 1.00 11.41 N ATOM 447 CA GLY A 29 20.897 4.516 -0.826 1.00 44.31 C ATOM 448 C GLY A 29 22.354 4.105 -0.902 1.00 63.12 C ATOM 449 O GLY A 29 23.037 3.970 0.113 1.00 4.42 O ATOM 0 H GLY A 29 20.124 5.944 -2.150 1.00 11.41 H new ATOM 0 HA2 GLY A 29 20.552 4.433 0.205 1.00 44.31 H new ATOM 0 HA3 GLY A 29 20.297 3.827 -1.420 1.00 44.31 H new ATOM 453 N PRO A 30 22.851 3.896 -2.131 1.00 11.24 N ATOM 454 CA PRO A 30 24.241 3.493 -2.365 1.00 12.34 C ATOM 455 C PRO A 30 25.229 4.610 -2.048 1.00 43.52 C ATOM 456 O PRO A 30 26.396 4.354 -1.752 1.00 24.11 O ATOM 457 CB PRO A 30 24.268 3.163 -3.859 1.00 34.00 C ATOM 458 CG PRO A 30 23.159 3.968 -4.445 1.00 21.33 C ATOM 459 CD PRO A 30 22.094 4.038 -3.386 1.00 30.03 C ATOM 0 HA PRO A 30 24.538 2.661 -1.726 1.00 12.34 H new ATOM 0 HB2 PRO A 30 25.227 3.426 -4.305 1.00 34.00 H new ATOM 0 HB3 PRO A 30 24.118 2.097 -4.032 1.00 34.00 H new ATOM 0 HG2 PRO A 30 23.503 4.965 -4.719 1.00 21.33 H new ATOM 0 HG3 PRO A 30 22.776 3.502 -5.353 1.00 21.33 H new ATOM 0 HD2 PRO A 30 21.552 4.983 -3.423 1.00 30.03 H new ATOM 0 HD3 PRO A 30 21.358 3.243 -3.503 1.00 30.03 H new ATOM 467 N ARG A 31 24.755 5.850 -2.113 1.00 13.23 N ATOM 468 CA ARG A 31 25.598 7.006 -1.834 1.00 14.53 C ATOM 469 C ARG A 31 24.805 8.098 -1.121 1.00 55.22 C ATOM 470 O ARG A 31 25.377 8.956 -0.448 1.00 73.24 O ATOM 471 CB ARG A 31 26.191 7.557 -3.132 1.00 11.02 C ATOM 472 CG ARG A 31 25.181 8.288 -4.001 1.00 71.02 C ATOM 473 CD ARG A 31 25.705 8.489 -5.415 1.00 34.24 C ATOM 474 NE ARG A 31 25.290 7.412 -6.310 1.00 24.10 N ATOM 475 CZ ARG A 31 25.735 7.279 -7.555 1.00 1.04 C ATOM 476 NH1 ARG A 31 26.604 8.151 -8.048 1.00 74.34 N ATOM 477 NH2 ARG A 31 25.311 6.272 -8.308 1.00 4.21 N ATOM 0 H ARG A 31 23.791 6.080 -2.356 1.00 13.23 H new ATOM 0 HA ARG A 31 26.408 6.684 -1.180 1.00 14.53 H new ATOM 0 HB2 ARG A 31 27.008 8.237 -2.889 1.00 11.02 H new ATOM 0 HB3 ARG A 31 26.621 6.734 -3.703 1.00 11.02 H new ATOM 0 HG2 ARG A 31 24.250 7.722 -4.034 1.00 71.02 H new ATOM 0 HG3 ARG A 31 24.950 9.256 -3.556 1.00 71.02 H new ATOM 0 HD2 ARG A 31 25.345 9.442 -5.803 1.00 34.24 H new ATOM 0 HD3 ARG A 31 26.793 8.544 -5.394 1.00 34.24 H new ATOM 0 HE ARG A 31 24.622 6.725 -5.960 1.00 24.10 H new ATOM 0 HH11 ARG A 31 26.932 8.926 -7.471 1.00 74.34 H new ATOM 0 HH12 ARG A 31 26.944 8.047 -9.004 1.00 74.34 H new ATOM 0 HH21 ARG A 31 24.643 5.599 -7.931 1.00 4.21 H new ATOM 0 HH22 ARG A 31 25.653 6.171 -9.264 1.00 4.21 H new TER 491 ARG A 31