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 (180deg=-0.165) USER MOD Single : A 1 SER OG : rot -55:sc= 0.164 USER MOD Single : A 4 SER OG : rot -9:sc= 0.896 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.332 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= -0.977 K(o=-0.98,f=-1.5) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -105:sc= -0.475 (180deg=-2.9!) 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= -0.0825 X(o=-0.082,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.549 -11.847 -8.876 1.00 35.42 N ATOM 2 CA SER A 1 -6.577 -11.326 -7.982 1.00 30.41 C ATOM 3 C SER A 1 -6.392 -9.829 -7.755 1.00 64.14 C ATOM 4 O SER A 1 -6.592 -9.328 -6.649 1.00 34.31 O ATOM 5 CB SER A 1 -6.540 -12.065 -6.643 1.00 0.24 C ATOM 6 OG SER A 1 -7.727 -11.838 -5.902 1.00 62.12 O ATOM 0 H1 SER A 1 -5.567 -12.887 -8.857 1.00 35.42 H new ATOM 0 H2 SER A 1 -5.731 -11.515 -9.845 1.00 35.42 H new ATOM 0 H3 SER A 1 -4.615 -11.511 -8.565 1.00 35.42 H new ATOM 0 HA SER A 1 -7.548 -11.487 -8.451 1.00 30.41 H new ATOM 0 HB2 SER A 1 -6.415 -13.134 -6.817 1.00 0.24 H new ATOM 0 HB3 SER A 1 -5.678 -11.733 -6.065 1.00 0.24 H new ATOM 0 HG SER A 1 -7.864 -10.874 -5.790 1.00 62.12 H new ATOM 12 N TRP A 2 -6.007 -9.121 -8.811 1.00 54.11 N ATOM 13 CA TRP A 2 -5.794 -7.680 -8.728 1.00 74.34 C ATOM 14 C TRP A 2 -4.659 -7.352 -7.765 1.00 34.33 C ATOM 15 O TRP A 2 -4.643 -6.285 -7.150 1.00 23.13 O ATOM 16 CB TRP A 2 -7.078 -6.979 -8.281 1.00 72.15 C ATOM 17 CG TRP A 2 -7.224 -5.595 -8.839 1.00 30.44 C ATOM 18 CD1 TRP A 2 -7.005 -5.204 -10.128 1.00 41.15 C ATOM 19 CD2 TRP A 2 -7.619 -4.420 -8.122 1.00 72.43 C ATOM 20 NE1 TRP A 2 -7.240 -3.856 -10.257 1.00 71.22 N ATOM 21 CE2 TRP A 2 -7.619 -3.353 -9.041 1.00 51.40 C ATOM 22 CE3 TRP A 2 -7.975 -4.167 -6.795 1.00 52.30 C ATOM 23 CZ2 TRP A 2 -7.960 -2.054 -8.672 1.00 42.15 C ATOM 24 CZ3 TRP A 2 -8.313 -2.877 -6.431 1.00 22.22 C ATOM 25 CH2 TRP A 2 -8.304 -1.834 -7.366 1.00 71.14 C ATOM 0 H TRP A 2 -5.836 -9.521 -9.734 1.00 54.11 H new ATOM 0 HA TRP A 2 -5.519 -7.321 -9.720 1.00 74.34 H new ATOM 0 HB2 TRP A 2 -7.936 -7.578 -8.586 1.00 72.15 H new ATOM 0 HB3 TRP A 2 -7.096 -6.928 -7.192 1.00 72.15 H new ATOM 0 HD1 TRP A 2 -6.693 -5.858 -10.929 1.00 41.15 H new ATOM 0 HE1 TRP A 2 -7.147 -3.318 -11.118 1.00 71.22 H new ATOM 0 HE3 TRP A 2 -7.986 -4.965 -6.067 1.00 52.30 H new ATOM 0 HZ2 TRP A 2 -7.953 -1.249 -9.391 1.00 42.15 H new ATOM 0 HZ3 TRP A 2 -8.589 -2.670 -5.408 1.00 22.22 H new ATOM 0 HH2 TRP A 2 -8.574 -0.837 -7.050 1.00 71.14 H new ATOM 36 N LEU A 3 -3.712 -8.275 -7.637 1.00 51.22 N ATOM 37 CA LEU A 3 -2.572 -8.083 -6.748 1.00 0.04 C ATOM 38 C LEU A 3 -1.496 -7.234 -7.417 1.00 1.02 C ATOM 39 O LEU A 3 -1.583 -6.927 -8.606 1.00 34.13 O ATOM 40 CB LEU A 3 -1.988 -9.435 -6.336 1.00 21.51 C ATOM 41 CG LEU A 3 -2.382 -9.942 -4.948 1.00 24.20 C ATOM 42 CD1 LEU A 3 -1.841 -9.017 -3.869 1.00 20.02 C ATOM 43 CD2 LEU A 3 -3.894 -10.069 -4.836 1.00 21.13 C ATOM 0 H LEU A 3 -3.711 -9.164 -8.138 1.00 51.22 H new ATOM 0 HA LEU A 3 -2.921 -7.559 -5.858 1.00 0.04 H new ATOM 0 HB2 LEU A 3 -2.292 -10.179 -7.072 1.00 21.51 H new ATOM 0 HB3 LEU A 3 -0.901 -9.368 -6.381 1.00 21.51 H new ATOM 0 HG LEU A 3 -1.943 -10.929 -4.805 1.00 24.20 H new ATOM 0 HD11 LEU A 3 -2.131 -9.393 -2.888 1.00 20.02 H new ATOM 0 HD12 LEU A 3 -0.754 -8.977 -3.935 1.00 20.02 H new ATOM 0 HD13 LEU A 3 -2.250 -8.016 -4.009 1.00 20.02 H new ATOM 0 HD21 LEU A 3 -4.156 -10.431 -3.842 1.00 21.13 H new ATOM 0 HD22 LEU A 3 -4.354 -9.095 -5.000 1.00 21.13 H new ATOM 0 HD23 LEU A 3 -4.257 -10.773 -5.585 1.00 21.13 H new ATOM 55 N SER A 4 -0.480 -6.859 -6.646 1.00 32.44 N ATOM 56 CA SER A 4 0.613 -6.045 -7.163 1.00 53.52 C ATOM 57 C SER A 4 1.833 -6.130 -6.251 1.00 52.53 C ATOM 58 O SER A 4 1.846 -5.565 -5.157 1.00 40.34 O ATOM 59 CB SER A 4 0.168 -4.588 -7.305 1.00 10.55 C ATOM 60 OG SER A 4 -0.837 -4.455 -8.295 1.00 1.21 O ATOM 0 H SER A 4 -0.391 -7.106 -5.660 1.00 32.44 H new ATOM 0 HA SER A 4 0.888 -6.431 -8.145 1.00 53.52 H new ATOM 0 HB2 SER A 4 -0.209 -4.225 -6.349 1.00 10.55 H new ATOM 0 HB3 SER A 4 1.025 -3.967 -7.566 1.00 10.55 H new ATOM 0 HG SER A 4 -0.935 -5.302 -8.777 1.00 1.21 H new ATOM 66 N LYS A 5 2.858 -6.840 -6.710 1.00 33.03 N ATOM 67 CA LYS A 5 4.085 -7.000 -5.938 1.00 54.11 C ATOM 68 C LYS A 5 5.294 -6.516 -6.732 1.00 73.24 C ATOM 69 O LYS A 5 6.428 -6.912 -6.460 1.00 13.20 O ATOM 70 CB LYS A 5 4.275 -8.466 -5.542 1.00 13.35 C ATOM 71 CG LYS A 5 4.244 -9.424 -6.720 1.00 13.51 C ATOM 72 CD LYS A 5 5.604 -9.528 -7.390 1.00 13.24 C ATOM 73 CE LYS A 5 5.750 -10.835 -8.154 1.00 0.15 C ATOM 74 NZ LYS A 5 6.287 -10.618 -9.525 1.00 62.44 N ATOM 0 H LYS A 5 2.863 -7.314 -7.613 1.00 33.03 H new ATOM 0 HA LYS A 5 3.999 -6.395 -5.036 1.00 54.11 H new ATOM 0 HB2 LYS A 5 5.227 -8.573 -5.023 1.00 13.35 H new ATOM 0 HB3 LYS A 5 3.494 -8.747 -4.836 1.00 13.35 H new ATOM 0 HG2 LYS A 5 3.929 -10.410 -6.380 1.00 13.51 H new ATOM 0 HG3 LYS A 5 3.505 -9.086 -7.446 1.00 13.51 H new ATOM 0 HD2 LYS A 5 5.740 -8.689 -8.073 1.00 13.24 H new ATOM 0 HD3 LYS A 5 6.388 -9.456 -6.637 1.00 13.24 H new ATOM 0 HE2 LYS A 5 6.413 -11.504 -7.606 1.00 0.15 H new ATOM 0 HE3 LYS A 5 4.780 -11.329 -8.218 1.00 0.15 H new ATOM 0 HZ1 LYS A 5 6.372 -11.532 -10.013 1.00 62.44 H new ATOM 0 HZ2 LYS A 5 5.641 -10.000 -10.057 1.00 62.44 H new ATOM 0 HZ3 LYS A 5 7.224 -10.170 -9.464 1.00 62.44 H new ATOM 88 N THR A 6 5.045 -5.657 -7.716 1.00 1.44 N ATOM 89 CA THR A 6 6.113 -5.119 -8.549 1.00 10.31 C ATOM 90 C THR A 6 5.599 -4.000 -9.447 1.00 52.50 C ATOM 91 O THR A 6 4.727 -4.217 -10.288 1.00 42.21 O ATOM 92 CB THR A 6 6.747 -6.215 -9.426 1.00 5.33 C ATOM 93 OG1 THR A 6 7.703 -5.634 -10.321 1.00 33.23 O ATOM 94 CG2 THR A 6 5.683 -6.954 -10.222 1.00 61.40 C ATOM 0 H THR A 6 4.113 -5.319 -7.955 1.00 1.44 H new ATOM 0 HA THR A 6 6.870 -4.720 -7.874 1.00 10.31 H new ATOM 0 HB THR A 6 7.249 -6.928 -8.772 1.00 5.33 H new ATOM 0 HG1 THR A 6 8.103 -6.337 -10.874 1.00 33.23 H new ATOM 0 HG21 THR A 6 6.155 -7.723 -10.834 1.00 61.40 H new ATOM 0 HG22 THR A 6 4.974 -7.419 -9.537 1.00 61.40 H new ATOM 0 HG23 THR A 6 5.156 -6.250 -10.867 1.00 61.40 H new ATOM 102 N ALA A 7 6.145 -2.802 -9.263 1.00 53.25 N ATOM 103 CA ALA A 7 5.743 -1.649 -10.060 1.00 14.14 C ATOM 104 C ALA A 7 6.914 -0.698 -10.279 1.00 1.43 C ATOM 105 O ALA A 7 6.723 0.482 -10.574 1.00 13.31 O ATOM 106 CB ALA A 7 4.587 -0.921 -9.388 1.00 45.13 C ATOM 0 H ALA A 7 6.866 -2.605 -8.569 1.00 53.25 H new ATOM 0 HA ALA A 7 5.414 -2.009 -11.035 1.00 14.14 H new ATOM 0 HB1 ALA A 7 4.297 -0.062 -9.993 1.00 45.13 H new ATOM 0 HB2 ALA A 7 3.739 -1.598 -9.289 1.00 45.13 H new ATOM 0 HB3 ALA A 7 4.897 -0.580 -8.400 1.00 45.13 H new ATOM 112 N LYS A 8 8.128 -1.218 -10.132 1.00 11.42 N ATOM 113 CA LYS A 8 9.332 -0.415 -10.314 1.00 73.40 C ATOM 114 C LYS A 8 9.335 0.257 -11.683 1.00 43.21 C ATOM 115 O LYS A 8 9.977 1.290 -11.878 1.00 30.25 O ATOM 116 CB LYS A 8 10.579 -1.288 -10.159 1.00 63.15 C ATOM 117 CG LYS A 8 11.845 -0.496 -9.882 1.00 2.02 C ATOM 118 CD LYS A 8 12.612 -1.067 -8.701 1.00 4.21 C ATOM 119 CE LYS A 8 13.589 -2.146 -9.140 1.00 64.54 C ATOM 120 NZ LYS A 8 14.173 -2.873 -7.979 1.00 14.04 N ATOM 0 H LYS A 8 8.304 -2.192 -9.887 1.00 11.42 H new ATOM 0 HA LYS A 8 9.342 0.361 -9.548 1.00 73.40 H new ATOM 0 HB2 LYS A 8 10.418 -1.996 -9.346 1.00 63.15 H new ATOM 0 HB3 LYS A 8 10.718 -1.873 -11.068 1.00 63.15 H new ATOM 0 HG2 LYS A 8 12.481 -0.503 -10.767 1.00 2.02 H new ATOM 0 HG3 LYS A 8 11.588 0.544 -9.682 1.00 2.02 H new ATOM 0 HD2 LYS A 8 13.154 -0.267 -8.197 1.00 4.21 H new ATOM 0 HD3 LYS A 8 11.911 -1.482 -7.977 1.00 4.21 H new ATOM 0 HE2 LYS A 8 13.078 -2.854 -9.792 1.00 64.54 H new ATOM 0 HE3 LYS A 8 14.390 -1.694 -9.725 1.00 64.54 H new ATOM 0 HZ1 LYS A 8 14.833 -3.600 -8.321 1.00 14.04 H new ATOM 0 HZ2 LYS A 8 14.682 -2.202 -7.370 1.00 14.04 H new ATOM 0 HZ3 LYS A 8 13.412 -3.326 -7.434 1.00 14.04 H new ATOM 134 N LYS A 9 8.614 -0.334 -12.629 1.00 53.24 N ATOM 135 CA LYS A 9 8.531 0.209 -13.980 1.00 72.01 C ATOM 136 C LYS A 9 7.632 -0.655 -14.859 1.00 51.43 C ATOM 137 O LYS A 9 7.936 -0.895 -16.028 1.00 70.54 O ATOM 138 CB LYS A 9 9.927 0.306 -14.599 1.00 72.15 C ATOM 139 CG LYS A 9 10.156 1.585 -15.386 1.00 11.13 C ATOM 140 CD LYS A 9 10.047 1.347 -16.882 1.00 72.14 C ATOM 141 CE LYS A 9 11.397 1.486 -17.569 1.00 31.02 C ATOM 142 NZ LYS A 9 12.133 0.192 -17.612 1.00 2.22 N ATOM 0 H LYS A 9 8.078 -1.190 -12.485 1.00 53.24 H new ATOM 0 HA LYS A 9 8.098 1.207 -13.918 1.00 72.01 H new ATOM 0 HB2 LYS A 9 10.672 0.239 -13.806 1.00 72.15 H new ATOM 0 HB3 LYS A 9 10.084 -0.549 -15.257 1.00 72.15 H new ATOM 0 HG2 LYS A 9 9.426 2.336 -15.082 1.00 11.13 H new ATOM 0 HG3 LYS A 9 11.142 1.986 -15.151 1.00 11.13 H new ATOM 0 HD2 LYS A 9 9.646 0.350 -17.064 1.00 72.14 H new ATOM 0 HD3 LYS A 9 9.343 2.058 -17.314 1.00 72.14 H new ATOM 0 HE2 LYS A 9 11.252 1.855 -18.584 1.00 31.02 H new ATOM 0 HE3 LYS A 9 11.998 2.228 -17.043 1.00 31.02 H new ATOM 0 HZ1 LYS A 9 13.048 0.329 -18.088 1.00 2.22 H new ATOM 0 HZ2 LYS A 9 12.294 -0.148 -16.642 1.00 2.22 H new ATOM 0 HZ3 LYS A 9 11.572 -0.509 -18.136 1.00 2.22 H new ATOM 156 N LEU A 10 6.524 -1.117 -14.291 1.00 11.03 N ATOM 157 CA LEU A 10 5.579 -1.953 -15.024 1.00 3.14 C ATOM 158 C LEU A 10 4.183 -1.856 -14.418 1.00 54.43 C ATOM 159 O LEU A 10 3.681 -2.815 -13.834 1.00 24.32 O ATOM 160 CB LEU A 10 6.048 -3.409 -15.021 1.00 42.14 C ATOM 161 CG LEU A 10 6.677 -3.910 -13.721 1.00 11.33 C ATOM 162 CD1 LEU A 10 6.095 -5.260 -13.332 1.00 24.01 C ATOM 163 CD2 LEU A 10 8.190 -3.998 -13.859 1.00 72.31 C ATOM 0 H LEU A 10 6.257 -0.927 -13.325 1.00 11.03 H new ATOM 0 HA LEU A 10 5.535 -1.594 -16.052 1.00 3.14 H new ATOM 0 HB2 LEU A 10 5.195 -4.045 -15.257 1.00 42.14 H new ATOM 0 HB3 LEU A 10 6.773 -3.538 -15.825 1.00 42.14 H new ATOM 0 HG LEU A 10 6.446 -3.197 -12.930 1.00 11.33 H new ATOM 0 HD11 LEU A 10 6.555 -5.601 -12.404 1.00 24.01 H new ATOM 0 HD12 LEU A 10 5.018 -5.165 -13.190 1.00 24.01 H new ATOM 0 HD13 LEU A 10 6.294 -5.983 -14.123 1.00 24.01 H new ATOM 0 HD21 LEU A 10 8.620 -4.356 -12.924 1.00 72.31 H new ATOM 0 HD22 LEU A 10 8.442 -4.689 -14.663 1.00 72.31 H new ATOM 0 HD23 LEU A 10 8.592 -3.011 -14.089 1.00 72.31 H new ATOM 175 N GLU A 11 3.559 -0.690 -14.565 1.00 25.41 N ATOM 176 CA GLU A 11 2.220 -0.469 -14.033 1.00 72.34 C ATOM 177 C GLU A 11 1.547 0.711 -14.729 1.00 35.43 C ATOM 178 O GLU A 11 0.670 0.529 -15.572 1.00 51.44 O ATOM 179 CB GLU A 11 2.280 -0.220 -12.525 1.00 42.30 C ATOM 180 CG GLU A 11 0.968 0.270 -11.936 1.00 71.00 C ATOM 181 CD GLU A 11 0.540 -0.529 -10.721 1.00 35.42 C ATOM 182 OE1 GLU A 11 0.354 -1.757 -10.854 1.00 64.44 O ATOM 183 OE2 GLU A 11 0.389 0.072 -9.637 1.00 42.10 O ATOM 0 H GLU A 11 3.960 0.114 -15.048 1.00 25.41 H new ATOM 0 HA GLU A 11 1.629 -1.365 -14.222 1.00 72.34 H new ATOM 0 HB2 GLU A 11 2.571 -1.143 -12.024 1.00 42.30 H new ATOM 0 HB3 GLU A 11 3.058 0.514 -12.317 1.00 42.30 H new ATOM 0 HG2 GLU A 11 1.068 1.320 -11.659 1.00 71.00 H new ATOM 0 HG3 GLU A 11 0.189 0.213 -12.696 1.00 71.00 H new ATOM 190 N ASN A 12 1.964 1.920 -14.367 1.00 34.54 N ATOM 191 CA ASN A 12 1.401 3.130 -14.954 1.00 73.12 C ATOM 192 C ASN A 12 2.054 4.376 -14.364 1.00 64.22 C ATOM 193 O ASN A 12 2.880 5.021 -15.010 1.00 52.21 O ATOM 194 CB ASN A 12 -0.111 3.177 -14.726 1.00 35.01 C ATOM 195 CG ASN A 12 -0.896 2.818 -15.973 1.00 41.32 C ATOM 196 OD1 ASN A 12 -0.533 3.210 -17.082 1.00 42.04 O ATOM 197 ND2 ASN A 12 -1.978 2.070 -15.796 1.00 75.23 N ATOM 0 H ASN A 12 2.690 2.088 -13.670 1.00 34.54 H new ATOM 0 HA ASN A 12 1.600 3.110 -16.026 1.00 73.12 H new ATOM 0 HB2 ASN A 12 -0.376 2.489 -13.923 1.00 35.01 H new ATOM 0 HB3 ASN A 12 -0.395 4.176 -14.397 1.00 35.01 H new ATOM 0 HD21 ASN A 12 -2.546 1.797 -16.598 1.00 75.23 H new ATOM 0 HD22 ASN A 12 -2.241 1.768 -14.858 1.00 75.23 H new ATOM 204 N SER A 13 1.679 4.707 -13.133 1.00 5.32 N ATOM 205 CA SER A 13 2.227 5.877 -12.456 1.00 55.52 C ATOM 206 C SER A 13 2.717 5.516 -11.057 1.00 53.42 C ATOM 207 O SER A 13 3.159 6.380 -10.301 1.00 4.14 O ATOM 208 CB SER A 13 1.172 6.982 -12.370 1.00 11.51 C ATOM 209 OG SER A 13 0.117 6.753 -13.288 1.00 41.51 O ATOM 0 H SER A 13 0.998 4.182 -12.584 1.00 5.32 H new ATOM 0 HA SER A 13 3.076 6.238 -13.037 1.00 55.52 H new ATOM 0 HB2 SER A 13 0.773 7.030 -11.357 1.00 11.51 H new ATOM 0 HB3 SER A 13 1.634 7.947 -12.576 1.00 11.51 H new ATOM 0 HG SER A 13 -0.545 7.472 -13.212 1.00 41.51 H new ATOM 215 N ALA A 14 2.634 4.233 -10.721 1.00 12.30 N ATOM 216 CA ALA A 14 3.070 3.756 -9.415 1.00 3.34 C ATOM 217 C ALA A 14 4.591 3.784 -9.300 1.00 14.53 C ATOM 218 O ALA A 14 5.142 3.714 -8.201 1.00 43.23 O ATOM 219 CB ALA A 14 2.546 2.350 -9.164 1.00 42.02 C ATOM 0 H ALA A 14 2.269 3.505 -11.335 1.00 12.30 H new ATOM 0 HA ALA A 14 2.662 4.424 -8.657 1.00 3.34 H new ATOM 0 HB1 ALA A 14 2.880 2.007 -8.185 1.00 42.02 H new ATOM 0 HB2 ALA A 14 1.456 2.357 -9.194 1.00 42.02 H new ATOM 0 HB3 ALA A 14 2.926 1.677 -9.933 1.00 42.02 H new ATOM 225 N LYS A 15 5.264 3.887 -10.441 1.00 13.13 N ATOM 226 CA LYS A 15 6.721 3.925 -10.469 1.00 50.22 C ATOM 227 C LYS A 15 7.232 5.346 -10.254 1.00 44.14 C ATOM 228 O LYS A 15 8.411 5.556 -9.965 1.00 14.00 O ATOM 229 CB LYS A 15 7.240 3.381 -11.802 1.00 50.11 C ATOM 230 CG LYS A 15 6.727 4.144 -13.011 1.00 64.14 C ATOM 231 CD LYS A 15 7.757 5.138 -13.521 1.00 43.03 C ATOM 232 CE LYS A 15 7.334 6.572 -13.241 1.00 61.13 C ATOM 233 NZ LYS A 15 7.612 7.468 -14.398 1.00 0.13 N ATOM 0 H LYS A 15 4.823 3.946 -11.359 1.00 13.13 H new ATOM 0 HA LYS A 15 7.092 3.298 -9.658 1.00 50.22 H new ATOM 0 HB2 LYS A 15 8.330 3.413 -11.798 1.00 50.11 H new ATOM 0 HB3 LYS A 15 6.952 2.334 -11.895 1.00 50.11 H new ATOM 0 HG2 LYS A 15 6.474 3.442 -13.805 1.00 64.14 H new ATOM 0 HG3 LYS A 15 5.810 4.671 -12.747 1.00 64.14 H new ATOM 0 HD2 LYS A 15 8.719 4.942 -13.047 1.00 43.03 H new ATOM 0 HD3 LYS A 15 7.896 5.001 -14.593 1.00 43.03 H new ATOM 0 HE2 LYS A 15 6.269 6.598 -13.009 1.00 61.13 H new ATOM 0 HE3 LYS A 15 7.861 6.941 -12.361 1.00 61.13 H new ATOM 0 HZ1 LYS A 15 8.442 8.059 -14.188 1.00 0.13 H new ATOM 0 HZ2 LYS A 15 7.801 6.894 -15.244 1.00 0.13 H new ATOM 0 HZ3 LYS A 15 6.788 8.078 -14.571 1.00 0.13 H new ATOM 247 N LYS A 16 6.339 6.319 -10.396 1.00 41.44 N ATOM 248 CA LYS A 16 6.698 7.721 -10.215 1.00 64.23 C ATOM 249 C LYS A 16 6.689 8.098 -8.737 1.00 52.45 C ATOM 250 O LYS A 16 7.486 8.924 -8.293 1.00 41.51 O ATOM 251 CB LYS A 16 5.732 8.621 -10.989 1.00 32.52 C ATOM 252 CG LYS A 16 6.317 9.976 -11.346 1.00 74.13 C ATOM 253 CD LYS A 16 7.391 9.856 -12.414 1.00 22.41 C ATOM 254 CE LYS A 16 8.397 10.993 -12.323 1.00 54.34 C ATOM 255 NZ LYS A 16 8.082 12.089 -13.282 1.00 22.12 N ATOM 0 H LYS A 16 5.360 6.163 -10.636 1.00 41.44 H new ATOM 0 HA LYS A 16 7.707 7.865 -10.602 1.00 64.23 H new ATOM 0 HB2 LYS A 16 5.430 8.113 -11.905 1.00 32.52 H new ATOM 0 HB3 LYS A 16 4.831 8.769 -10.394 1.00 32.52 H new ATOM 0 HG2 LYS A 16 5.523 10.634 -11.699 1.00 74.13 H new ATOM 0 HG3 LYS A 16 6.740 10.437 -10.454 1.00 74.13 H new ATOM 0 HD2 LYS A 16 7.908 8.902 -12.306 1.00 22.41 H new ATOM 0 HD3 LYS A 16 6.927 9.858 -13.400 1.00 22.41 H new ATOM 0 HE2 LYS A 16 8.406 11.390 -11.308 1.00 54.34 H new ATOM 0 HE3 LYS A 16 9.397 10.610 -12.525 1.00 54.34 H new ATOM 0 HZ1 LYS A 16 8.790 12.845 -13.190 1.00 22.12 H new ATOM 0 HZ2 LYS A 16 8.098 11.716 -14.253 1.00 22.12 H new ATOM 0 HZ3 LYS A 16 7.138 12.472 -13.074 1.00 22.12 H new ATOM 269 N ARG A 17 5.783 7.487 -7.981 1.00 53.32 N ATOM 270 CA ARG A 17 5.670 7.760 -6.553 1.00 63.43 C ATOM 271 C ARG A 17 6.872 7.201 -5.797 1.00 20.10 C ATOM 272 O ARG A 17 7.280 7.746 -4.771 1.00 33.44 O ATOM 273 CB ARG A 17 4.379 7.156 -5.998 1.00 10.44 C ATOM 274 CG ARG A 17 4.427 5.644 -5.850 1.00 5.55 C ATOM 275 CD ARG A 17 3.089 5.008 -6.191 1.00 44.14 C ATOM 276 NE ARG A 17 2.339 4.636 -4.995 1.00 71.42 N ATOM 277 CZ ARG A 17 1.181 3.986 -5.027 1.00 33.11 C ATOM 278 NH1 ARG A 17 0.643 3.638 -6.188 1.00 44.20 N ATOM 279 NH2 ARG A 17 0.558 3.682 -3.895 1.00 53.23 N ATOM 0 H ARG A 17 5.117 6.800 -8.333 1.00 53.32 H new ATOM 0 HA ARG A 17 5.646 8.841 -6.415 1.00 63.43 H new ATOM 0 HB2 ARG A 17 4.169 7.601 -5.025 1.00 10.44 H new ATOM 0 HB3 ARG A 17 3.552 7.422 -6.656 1.00 10.44 H new ATOM 0 HG2 ARG A 17 5.201 5.238 -6.502 1.00 5.55 H new ATOM 0 HG3 ARG A 17 4.704 5.386 -4.828 1.00 5.55 H new ATOM 0 HD2 ARG A 17 2.499 5.704 -6.787 1.00 44.14 H new ATOM 0 HD3 ARG A 17 3.254 4.123 -6.805 1.00 44.14 H new ATOM 0 HE ARG A 17 2.725 4.889 -4.085 1.00 71.42 H new ATOM 0 HH11 ARG A 17 1.119 3.869 -7.060 1.00 44.20 H new ATOM 0 HH12 ARG A 17 -0.246 3.139 -6.209 1.00 44.20 H new ATOM 0 HH21 ARG A 17 0.968 3.948 -3.000 1.00 53.23 H new ATOM 0 HH22 ARG A 17 -0.331 3.183 -3.920 1.00 53.23 H new ATOM 293 N ILE A 18 7.434 6.112 -6.311 1.00 34.23 N ATOM 294 CA ILE A 18 8.588 5.480 -5.684 1.00 43.32 C ATOM 295 C ILE A 18 9.889 6.115 -6.163 1.00 43.21 C ATOM 296 O ILE A 18 10.901 6.085 -5.463 1.00 3.11 O ATOM 297 CB ILE A 18 8.630 3.969 -5.975 1.00 62.45 C ATOM 298 CG1 ILE A 18 9.082 3.717 -7.416 1.00 33.14 C ATOM 299 CG2 ILE A 18 7.266 3.343 -5.725 1.00 62.12 C ATOM 300 CD1 ILE A 18 9.081 2.254 -7.802 1.00 41.52 C ATOM 0 H ILE A 18 7.109 5.649 -7.160 1.00 34.23 H new ATOM 0 HA ILE A 18 8.486 5.631 -4.609 1.00 43.32 H new ATOM 0 HB ILE A 18 9.350 3.504 -5.302 1.00 62.45 H new ATOM 0 HG12 ILE A 18 8.427 4.264 -8.095 1.00 33.14 H new ATOM 0 HG13 ILE A 18 10.086 4.119 -7.549 1.00 33.14 H new ATOM 0 HG21 ILE A 18 7.312 2.274 -5.935 1.00 62.12 H new ATOM 0 HG22 ILE A 18 6.981 3.496 -4.684 1.00 62.12 H new ATOM 0 HG23 ILE A 18 6.527 3.809 -6.376 1.00 62.12 H new ATOM 0 HD11 ILE A 18 9.412 2.150 -8.835 1.00 41.52 H new ATOM 0 HD12 ILE A 18 9.758 1.705 -7.147 1.00 41.52 H new ATOM 0 HD13 ILE A 18 8.073 1.852 -7.702 1.00 41.52 H new ATOM 312 N SER A 19 9.855 6.691 -7.360 1.00 54.44 N ATOM 313 CA SER A 19 11.032 7.333 -7.935 1.00 33.34 C ATOM 314 C SER A 19 11.455 8.538 -7.100 1.00 61.23 C ATOM 315 O SER A 19 12.564 9.049 -7.249 1.00 4.24 O ATOM 316 CB SER A 19 10.750 7.768 -9.374 1.00 24.00 C ATOM 317 OG SER A 19 11.026 9.146 -9.553 1.00 41.40 O ATOM 0 H SER A 19 9.025 6.727 -7.951 1.00 54.44 H new ATOM 0 HA SER A 19 11.847 6.609 -7.936 1.00 33.34 H new ATOM 0 HB2 SER A 19 11.358 7.180 -10.061 1.00 24.00 H new ATOM 0 HB3 SER A 19 9.707 7.568 -9.620 1.00 24.00 H new ATOM 0 HG SER A 19 10.840 9.399 -10.481 1.00 41.40 H new ATOM 323 N GLU A 20 10.562 8.986 -6.223 1.00 62.50 N ATOM 324 CA GLU A 20 10.843 10.131 -5.366 1.00 13.14 C ATOM 325 C GLU A 20 11.576 9.697 -4.100 1.00 23.41 C ATOM 326 O GLU A 20 12.521 10.351 -3.662 1.00 25.14 O ATOM 327 CB GLU A 20 9.543 10.849 -4.994 1.00 64.32 C ATOM 328 CG GLU A 20 9.633 12.362 -5.095 1.00 45.14 C ATOM 329 CD GLU A 20 8.536 13.065 -4.321 1.00 34.01 C ATOM 330 OE1 GLU A 20 7.383 12.586 -4.357 1.00 40.13 O ATOM 331 OE2 GLU A 20 8.830 14.094 -3.678 1.00 12.51 O ATOM 0 H GLU A 20 9.639 8.574 -6.088 1.00 62.50 H new ATOM 0 HA GLU A 20 11.484 10.817 -5.919 1.00 13.14 H new ATOM 0 HB2 GLU A 20 8.744 10.497 -5.646 1.00 64.32 H new ATOM 0 HB3 GLU A 20 9.266 10.577 -3.975 1.00 64.32 H new ATOM 0 HG2 GLU A 20 10.603 12.690 -4.722 1.00 45.14 H new ATOM 0 HG3 GLU A 20 9.579 12.656 -6.143 1.00 45.14 H new ATOM 338 N GLY A 21 11.132 8.587 -3.517 1.00 4.12 N ATOM 339 CA GLY A 21 11.757 8.084 -2.307 1.00 53.02 C ATOM 340 C GLY A 21 12.992 7.254 -2.594 1.00 71.35 C ATOM 341 O GLY A 21 13.961 7.287 -1.835 1.00 35.11 O ATOM 0 H GLY A 21 10.351 8.028 -3.861 1.00 4.12 H new ATOM 0 HA2 GLY A 21 12.028 8.923 -1.666 1.00 53.02 H new ATOM 0 HA3 GLY A 21 11.037 7.480 -1.754 1.00 53.02 H new ATOM 345 N ILE A 22 12.958 6.506 -3.692 1.00 70.03 N ATOM 346 CA ILE A 22 14.083 5.663 -4.077 1.00 3.11 C ATOM 347 C ILE A 22 15.222 6.496 -4.656 1.00 13.42 C ATOM 348 O ILE A 22 16.371 6.058 -4.688 1.00 1.12 O ATOM 349 CB ILE A 22 13.664 4.600 -5.109 1.00 55.35 C ATOM 350 CG1 ILE A 22 14.699 3.476 -5.166 1.00 64.32 C ATOM 351 CG2 ILE A 22 13.487 5.235 -6.481 1.00 20.11 C ATOM 352 CD1 ILE A 22 14.353 2.385 -6.155 1.00 63.31 C ATOM 0 H ILE A 22 12.164 6.467 -4.330 1.00 70.03 H new ATOM 0 HA ILE A 22 14.426 5.163 -3.171 1.00 3.11 H new ATOM 0 HB ILE A 22 12.709 4.173 -4.801 1.00 55.35 H new ATOM 0 HG12 ILE A 22 15.669 3.899 -5.429 1.00 64.32 H new ATOM 0 HG13 ILE A 22 14.801 3.037 -4.174 1.00 64.32 H new ATOM 0 HG21 ILE A 22 13.191 4.471 -7.200 1.00 20.11 H new ATOM 0 HG22 ILE A 22 12.716 6.003 -6.429 1.00 20.11 H new ATOM 0 HG23 ILE A 22 14.428 5.686 -6.797 1.00 20.11 H new ATOM 0 HD11 ILE A 22 15.131 1.622 -6.142 1.00 63.31 H new ATOM 0 HD12 ILE A 22 13.399 1.935 -5.881 1.00 63.31 H new ATOM 0 HD13 ILE A 22 14.280 2.811 -7.156 1.00 63.31 H new ATOM 364 N ALA A 23 14.894 7.701 -5.111 1.00 13.21 N ATOM 365 CA ALA A 23 15.889 8.598 -5.685 1.00 21.10 C ATOM 366 C ALA A 23 16.825 9.140 -4.610 1.00 13.02 C ATOM 367 O ALA A 23 18.025 9.292 -4.838 1.00 23.53 O ATOM 368 CB ALA A 23 15.207 9.742 -6.420 1.00 10.53 C ATOM 0 H ALA A 23 13.947 8.078 -5.093 1.00 13.21 H new ATOM 0 HA ALA A 23 16.487 8.029 -6.397 1.00 21.10 H new ATOM 0 HB1 ALA A 23 15.962 10.404 -6.844 1.00 10.53 H new ATOM 0 HB2 ALA A 23 14.586 9.341 -7.221 1.00 10.53 H new ATOM 0 HB3 ALA A 23 14.584 10.302 -5.723 1.00 10.53 H new ATOM 374 N ILE A 24 16.268 9.431 -3.439 1.00 74.11 N ATOM 375 CA ILE A 24 17.053 9.956 -2.329 1.00 62.22 C ATOM 376 C ILE A 24 17.618 8.827 -1.473 1.00 43.25 C ATOM 377 O ILE A 24 18.660 8.980 -0.836 1.00 71.31 O ATOM 378 CB ILE A 24 16.214 10.890 -1.438 1.00 0.13 C ATOM 379 CG1 ILE A 24 15.120 10.098 -0.719 1.00 21.12 C ATOM 380 CG2 ILE A 24 15.605 12.010 -2.269 1.00 25.31 C ATOM 381 CD1 ILE A 24 14.258 10.946 0.190 1.00 40.01 C ATOM 0 H ILE A 24 15.276 9.312 -3.235 1.00 74.11 H new ATOM 0 HA ILE A 24 17.874 10.525 -2.765 1.00 62.22 H new ATOM 0 HB ILE A 24 16.867 11.335 -0.688 1.00 0.13 H new ATOM 0 HG12 ILE A 24 14.485 9.615 -1.462 1.00 21.12 H new ATOM 0 HG13 ILE A 24 15.583 9.305 -0.131 1.00 21.12 H new ATOM 0 HG21 ILE A 24 15.015 12.662 -1.625 1.00 25.31 H new ATOM 0 HG22 ILE A 24 16.401 12.588 -2.739 1.00 25.31 H new ATOM 0 HG23 ILE A 24 14.963 11.583 -3.040 1.00 25.31 H new ATOM 0 HD11 ILE A 24 13.504 10.319 0.666 1.00 40.01 H new ATOM 0 HD12 ILE A 24 14.881 11.409 0.955 1.00 40.01 H new ATOM 0 HD13 ILE A 24 13.766 11.723 -0.396 1.00 40.01 H new ATOM 393 N ALA A 25 16.925 7.694 -1.466 1.00 35.33 N ATOM 394 CA ALA A 25 17.359 6.537 -0.692 1.00 10.53 C ATOM 395 C ALA A 25 18.619 5.919 -1.288 1.00 52.34 C ATOM 396 O ALA A 25 19.495 5.450 -0.562 1.00 31.43 O ATOM 397 CB ALA A 25 16.245 5.503 -0.618 1.00 4.34 C ATOM 0 H ALA A 25 16.060 7.552 -1.988 1.00 35.33 H new ATOM 0 HA ALA A 25 17.594 6.874 0.318 1.00 10.53 H new ATOM 0 HB1 ALA A 25 16.583 4.645 -0.037 1.00 4.34 H new ATOM 0 HB2 ALA A 25 15.371 5.944 -0.139 1.00 4.34 H new ATOM 0 HB3 ALA A 25 15.982 5.179 -1.625 1.00 4.34 H new ATOM 403 N ILE A 26 18.703 5.922 -2.614 1.00 75.05 N ATOM 404 CA ILE A 26 19.856 5.362 -3.308 1.00 33.53 C ATOM 405 C ILE A 26 20.950 6.408 -3.489 1.00 60.11 C ATOM 406 O ILE A 26 22.130 6.074 -3.588 1.00 44.11 O ATOM 407 CB ILE A 26 19.465 4.799 -4.687 1.00 52.53 C ATOM 408 CG1 ILE A 26 18.406 3.706 -4.535 1.00 72.41 C ATOM 409 CG2 ILE A 26 20.692 4.260 -5.407 1.00 20.15 C ATOM 410 CD1 ILE A 26 18.807 2.606 -3.577 1.00 73.42 C ATOM 0 H ILE A 26 17.986 6.306 -3.229 1.00 75.05 H new ATOM 0 HA ILE A 26 20.233 4.549 -2.687 1.00 33.53 H new ATOM 0 HB ILE A 26 19.043 5.606 -5.286 1.00 52.53 H new ATOM 0 HG12 ILE A 26 17.476 4.158 -4.189 1.00 72.41 H new ATOM 0 HG13 ILE A 26 18.203 3.269 -5.513 1.00 72.41 H new ATOM 0 HG21 ILE A 26 20.399 3.866 -6.380 1.00 20.15 H new ATOM 0 HG22 ILE A 26 21.416 5.064 -5.544 1.00 20.15 H new ATOM 0 HG23 ILE A 26 21.142 3.464 -4.813 1.00 20.15 H new ATOM 0 HD11 ILE A 26 18.009 1.866 -3.518 1.00 73.42 H new ATOM 0 HD12 ILE A 26 19.720 2.128 -3.933 1.00 73.42 H new ATOM 0 HD13 ILE A 26 18.982 3.030 -2.588 1.00 73.42 H new ATOM 422 N GLN A 27 20.549 7.674 -3.530 1.00 2.42 N ATOM 423 CA GLN A 27 21.497 8.770 -3.698 1.00 33.00 C ATOM 424 C GLN A 27 22.541 8.762 -2.586 1.00 52.13 C ATOM 425 O GLN A 27 23.636 9.300 -2.745 1.00 54.34 O ATOM 426 CB GLN A 27 20.761 10.111 -3.713 1.00 72.13 C ATOM 427 CG GLN A 27 21.689 11.314 -3.759 1.00 60.24 C ATOM 428 CD GLN A 27 22.615 11.291 -4.959 1.00 63.43 C ATOM 429 OE1 GLN A 27 23.833 11.404 -4.820 1.00 44.40 O ATOM 430 NE2 GLN A 27 22.041 11.142 -6.148 1.00 5.44 N ATOM 0 H GLN A 27 19.575 7.967 -3.449 1.00 2.42 H new ATOM 0 HA GLN A 27 22.007 8.633 -4.651 1.00 33.00 H new ATOM 0 HB2 GLN A 27 20.097 10.142 -4.577 1.00 72.13 H new ATOM 0 HB3 GLN A 27 20.133 10.181 -2.825 1.00 72.13 H new ATOM 0 HG2 GLN A 27 21.094 12.227 -3.782 1.00 60.24 H new ATOM 0 HG3 GLN A 27 22.284 11.344 -2.846 1.00 60.24 H new ATOM 0 HE21 GLN A 27 21.027 11.052 -6.217 1.00 5.44 H new ATOM 0 HE22 GLN A 27 22.614 11.118 -6.991 1.00 5.44 H new ATOM 439 N GLY A 28 22.194 8.148 -1.459 1.00 73.12 N ATOM 440 CA GLY A 28 23.112 8.082 -0.337 1.00 52.22 C ATOM 441 C GLY A 28 23.303 6.668 0.173 1.00 64.30 C ATOM 442 O GLY A 28 23.710 6.462 1.316 1.00 51.32 O ATOM 0 H GLY A 28 21.293 7.695 -1.303 1.00 73.12 H new ATOM 0 HA2 GLY A 28 24.077 8.490 -0.637 1.00 52.22 H new ATOM 0 HA3 GLY A 28 22.738 8.709 0.472 1.00 52.22 H new ATOM 446 N GLY A 29 23.008 5.688 -0.677 1.00 10.44 N ATOM 447 CA GLY A 29 23.155 4.298 -0.286 1.00 53.44 C ATOM 448 C GLY A 29 24.599 3.839 -0.308 1.00 42.50 C ATOM 449 O GLY A 29 25.222 3.629 0.733 1.00 13.01 O ATOM 0 H GLY A 29 22.670 5.832 -1.629 1.00 10.44 H new ATOM 0 HA2 GLY A 29 22.749 4.161 0.716 1.00 53.44 H new ATOM 0 HA3 GLY A 29 22.567 3.671 -0.957 1.00 53.44 H new ATOM 453 N PRO A 30 25.154 3.676 -1.518 1.00 61.22 N ATOM 454 CA PRO A 30 26.541 3.236 -1.700 1.00 75.23 C ATOM 455 C PRO A 30 27.547 4.299 -1.274 1.00 51.34 C ATOM 456 O PRO A 30 28.687 3.986 -0.932 1.00 43.41 O ATOM 457 CB PRO A 30 26.637 2.981 -3.207 1.00 12.24 C ATOM 458 CG PRO A 30 25.589 3.854 -3.806 1.00 72.11 C ATOM 459 CD PRO A 30 24.471 3.908 -2.802 1.00 10.32 C ATOM 0 HA PRO A 30 26.775 2.363 -1.090 1.00 75.23 H new ATOM 0 HB2 PRO A 30 27.627 3.232 -3.589 1.00 12.24 H new ATOM 0 HB3 PRO A 30 26.461 1.932 -3.443 1.00 12.24 H new ATOM 0 HG2 PRO A 30 25.980 4.851 -4.008 1.00 72.11 H new ATOM 0 HG3 PRO A 30 25.241 3.450 -4.756 1.00 72.11 H new ATOM 0 HD2 PRO A 30 23.963 4.872 -2.818 1.00 10.32 H new ATOM 0 HD3 PRO A 30 23.717 3.146 -2.999 1.00 10.32 H new ATOM 467 N ARG A 31 27.118 5.557 -1.298 1.00 35.25 N ATOM 468 CA ARG A 31 27.982 6.666 -0.914 1.00 50.53 C ATOM 469 C ARG A 31 27.373 7.456 0.241 1.00 42.01 C ATOM 470 O ARG A 31 27.931 8.462 0.680 1.00 22.42 O ATOM 471 CB ARG A 31 28.220 7.592 -2.109 1.00 72.31 C ATOM 472 CG ARG A 31 29.029 6.950 -3.224 1.00 42.54 C ATOM 473 CD ARG A 31 30.132 7.876 -3.715 1.00 72.53 C ATOM 474 NE ARG A 31 29.601 9.004 -4.476 1.00 24.21 N ATOM 475 CZ ARG A 31 30.334 10.046 -4.852 1.00 2.12 C ATOM 476 NH1 ARG A 31 31.621 10.103 -4.539 1.00 64.24 N ATOM 477 NH2 ARG A 31 29.779 11.034 -5.542 1.00 44.22 N ATOM 0 H ARG A 31 26.177 5.833 -1.579 1.00 35.25 H new ATOM 0 HA ARG A 31 28.936 6.253 -0.586 1.00 50.53 H new ATOM 0 HB2 ARG A 31 27.257 7.912 -2.508 1.00 72.31 H new ATOM 0 HB3 ARG A 31 28.737 8.488 -1.766 1.00 72.31 H new ATOM 0 HG2 ARG A 31 29.467 6.018 -2.867 1.00 42.54 H new ATOM 0 HG3 ARG A 31 28.370 6.696 -4.054 1.00 42.54 H new ATOM 0 HD2 ARG A 31 30.699 8.249 -2.862 1.00 72.53 H new ATOM 0 HD3 ARG A 31 30.827 7.313 -4.338 1.00 72.53 H new ATOM 0 HE ARG A 31 28.614 8.991 -4.733 1.00 24.21 H new ATOM 0 HH11 ARG A 31 32.051 9.345 -4.008 1.00 64.24 H new ATOM 0 HH12 ARG A 31 32.181 10.904 -4.829 1.00 64.24 H new ATOM 0 HH21 ARG A 31 28.789 10.994 -5.784 1.00 44.22 H new ATOM 0 HH22 ARG A 31 30.342 11.834 -5.830 1.00 44.22 H new TER 491 ARG A 31