USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 217 hydrogens (5 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 53 MET CE :methyl 159:sc= -0.195 (180deg=-0.73) USER MOD Single : A 54 THR OG1 : rot 49:sc= 0.085 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc=-0.00933 X(o=-0.0093,f=-0.15) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.931 K(o=0.93,f=-0.85) USER MOD Single : A 67 GLN : amide:sc= -0.0458 X(o=-0.046,f=-0.27) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -148:sc= 1.15 (180deg=0.626) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -1.646 9.644 2.280 1.00 2.22 C HETATM 2 C ACE A 52 -2.101 8.601 3.261 1.00 34.21 C HETATM 3 O ACE A 52 -1.288 7.805 3.775 1.00 13.34 O HETATM 0 H1 ACE A 52 -2.155 9.494 1.328 1.00 2.22 H new HETATM 0 H2 ACE A 52 -1.884 10.635 2.666 1.00 2.22 H new HETATM 0 H3 ACE A 52 -0.569 9.560 2.133 1.00 2.22 H new ATOM 7 N MET A 53 -3.384 8.609 3.556 1.00 33.03 N ATOM 8 CA MET A 53 -3.979 7.650 4.459 1.00 24.10 C ATOM 9 C MET A 53 -5.424 7.392 4.068 1.00 2.25 C ATOM 10 O MET A 53 -6.233 8.321 3.948 1.00 24.10 O ATOM 11 CB MET A 53 -3.876 8.105 5.933 1.00 1.11 C ATOM 12 CG MET A 53 -4.526 9.447 6.247 1.00 11.32 C ATOM 13 SD MET A 53 -4.456 9.857 8.001 1.00 53.51 S ATOM 14 CE MET A 53 -2.683 9.833 8.276 1.00 44.33 C ATOM 0 H MET A 53 -4.046 9.285 3.174 1.00 33.03 H new ATOM 0 HA MET A 53 -3.420 6.718 4.375 1.00 24.10 H new ATOM 0 HB2 MET A 53 -4.332 7.342 6.564 1.00 1.11 H new ATOM 0 HB3 MET A 53 -2.822 8.157 6.207 1.00 1.11 H new ATOM 0 HG2 MET A 53 -4.029 10.230 5.674 1.00 11.32 H new ATOM 0 HG3 MET A 53 -5.567 9.427 5.923 1.00 11.32 H new ATOM 0 HE1 MET A 53 -2.446 10.410 9.169 1.00 44.33 H new ATOM 0 HE2 MET A 53 -2.349 8.804 8.410 1.00 44.33 H new ATOM 0 HE3 MET A 53 -2.175 10.270 7.416 1.00 44.33 H new ATOM 24 N THR A 54 -5.736 6.160 3.843 1.00 2.31 N ATOM 25 CA THR A 54 -7.056 5.774 3.452 1.00 41.40 C ATOM 26 C THR A 54 -7.953 5.559 4.670 1.00 54.41 C ATOM 27 O THR A 54 -7.962 4.494 5.295 1.00 73.21 O ATOM 28 CB THR A 54 -7.022 4.536 2.538 1.00 54.51 C ATOM 29 OG1 THR A 54 -6.186 3.511 3.123 1.00 51.12 O ATOM 30 CG2 THR A 54 -6.486 4.907 1.165 1.00 21.02 C ATOM 0 H THR A 54 -5.079 5.384 3.925 1.00 2.31 H new ATOM 0 HA THR A 54 -7.489 6.591 2.875 1.00 41.40 H new ATOM 0 HB THR A 54 -8.038 4.156 2.432 1.00 54.51 H new ATOM 0 HG1 THR A 54 -6.435 3.383 4.062 1.00 51.12 H new ATOM 0 HG21 THR A 54 -6.468 4.021 0.530 1.00 21.02 H new ATOM 0 HG22 THR A 54 -7.130 5.663 0.715 1.00 21.02 H new ATOM 0 HG23 THR A 54 -5.475 5.303 1.264 1.00 21.02 H new ATOM 38 N ARG A 55 -8.644 6.605 5.036 1.00 34.53 N ATOM 39 CA ARG A 55 -9.528 6.595 6.161 1.00 72.33 C ATOM 40 C ARG A 55 -10.708 7.496 5.855 1.00 51.41 C ATOM 41 O ARG A 55 -10.520 8.652 5.468 1.00 41.34 O ATOM 42 CB ARG A 55 -8.776 7.077 7.398 1.00 23.41 C ATOM 43 CG ARG A 55 -9.617 7.178 8.640 1.00 54.12 C ATOM 44 CD ARG A 55 -8.791 7.647 9.808 1.00 73.42 C ATOM 45 NE ARG A 55 -9.608 7.876 10.997 1.00 11.51 N ATOM 46 CZ ARG A 55 -9.123 8.016 12.236 1.00 0.33 C ATOM 47 NH1 ARG A 55 -7.825 7.814 12.477 1.00 15.02 N1+ ATOM 48 NH2 ARG A 55 -9.931 8.343 13.238 1.00 72.24 N ATOM 0 H ARG A 55 -8.605 7.501 4.550 1.00 34.53 H new ATOM 0 HA ARG A 55 -9.893 5.587 6.356 1.00 72.33 H new ATOM 0 HB2 ARG A 55 -7.946 6.397 7.591 1.00 23.41 H new ATOM 0 HB3 ARG A 55 -8.344 8.055 7.187 1.00 23.41 H new ATOM 0 HG2 ARG A 55 -10.442 7.870 8.471 1.00 54.12 H new ATOM 0 HG3 ARG A 55 -10.057 6.207 8.867 1.00 54.12 H new ATOM 0 HD2 ARG A 55 -8.025 6.905 10.032 1.00 73.42 H new ATOM 0 HD3 ARG A 55 -8.274 8.568 9.540 1.00 73.42 H new ATOM 0 HE ARG A 55 -10.619 7.933 10.874 1.00 11.51 H new ATOM 0 HH11 ARG A 55 -7.200 7.552 11.715 1.00 15.02 H new ATOM 0 HH12 ARG A 55 -7.459 7.922 13.423 1.00 15.02 H new ATOM 0 HH21 ARG A 55 -10.926 8.488 13.064 1.00 72.24 H new ATOM 0 HH22 ARG A 55 -9.557 8.449 14.181 1.00 72.24 H new ATOM 62 N SER A 56 -11.896 6.963 5.969 1.00 13.24 N ATOM 63 CA SER A 56 -13.106 7.699 5.678 1.00 45.32 C ATOM 64 C SER A 56 -13.349 8.775 6.733 1.00 72.11 C ATOM 65 O SER A 56 -13.524 8.468 7.918 1.00 64.11 O ATOM 66 CB SER A 56 -14.287 6.738 5.640 1.00 73.21 C ATOM 67 OG SER A 56 -14.060 5.666 4.718 1.00 45.01 O ATOM 0 H SER A 56 -12.056 6.001 6.268 1.00 13.24 H new ATOM 0 HA SER A 56 -12.997 8.185 4.709 1.00 45.32 H new ATOM 0 HB2 SER A 56 -14.460 6.332 6.637 1.00 73.21 H new ATOM 0 HB3 SER A 56 -15.189 7.279 5.356 1.00 73.21 H new ATOM 0 HG SER A 56 -14.834 5.065 4.717 1.00 45.01 H new ATOM 73 N ALA A 57 -13.355 10.014 6.317 1.00 65.51 N ATOM 74 CA ALA A 57 -13.600 11.107 7.222 1.00 1.01 C ATOM 75 C ALA A 57 -14.478 12.136 6.565 1.00 41.44 C ATOM 76 O ALA A 57 -14.494 12.263 5.341 1.00 74.13 O ATOM 77 CB ALA A 57 -12.302 11.745 7.679 1.00 45.44 C ATOM 0 H ALA A 57 -13.192 10.293 5.350 1.00 65.51 H new ATOM 0 HA ALA A 57 -14.108 10.709 8.100 1.00 1.01 H new ATOM 0 HB1 ALA A 57 -12.521 12.567 8.361 1.00 45.44 H new ATOM 0 HB2 ALA A 57 -11.691 11.001 8.191 1.00 45.44 H new ATOM 0 HB3 ALA A 57 -11.760 12.126 6.814 1.00 45.44 H new ATOM 83 N PHE A 58 -15.189 12.870 7.374 1.00 74.13 N ATOM 84 CA PHE A 58 -16.082 13.906 6.906 1.00 2.04 C ATOM 85 C PHE A 58 -15.280 15.150 6.519 1.00 44.12 C ATOM 86 O PHE A 58 -15.518 15.753 5.479 1.00 13.50 O ATOM 87 CB PHE A 58 -17.113 14.216 8.001 1.00 42.22 C ATOM 88 CG PHE A 58 -18.129 15.258 7.647 1.00 12.11 C ATOM 89 CD1 PHE A 58 -19.221 14.950 6.846 1.00 32.12 C ATOM 90 CD2 PHE A 58 -17.995 16.546 8.127 1.00 15.14 C ATOM 91 CE1 PHE A 58 -20.160 15.910 6.544 1.00 2.52 C ATOM 92 CE2 PHE A 58 -18.928 17.511 7.826 1.00 11.42 C ATOM 93 CZ PHE A 58 -20.010 17.193 7.028 1.00 0.22 C ATOM 0 H PHE A 58 -15.168 12.769 8.389 1.00 74.13 H new ATOM 0 HA PHE A 58 -16.615 13.568 6.018 1.00 2.04 H new ATOM 0 HB2 PHE A 58 -17.636 13.294 8.256 1.00 42.22 H new ATOM 0 HB3 PHE A 58 -16.582 14.539 8.896 1.00 42.22 H new ATOM 0 HD1 PHE A 58 -19.334 13.949 6.457 1.00 32.12 H new ATOM 0 HD2 PHE A 58 -17.147 16.799 8.746 1.00 15.14 H new ATOM 0 HE1 PHE A 58 -21.012 15.659 5.930 1.00 2.52 H new ATOM 0 HE2 PHE A 58 -18.815 18.513 8.212 1.00 11.42 H new ATOM 0 HZ PHE A 58 -20.740 17.950 6.783 1.00 0.22 H new ATOM 103 N ALA A 59 -14.290 15.493 7.341 1.00 62.05 N ATOM 104 CA ALA A 59 -13.415 16.646 7.072 1.00 14.53 C ATOM 105 C ALA A 59 -12.501 16.367 5.879 1.00 50.14 C ATOM 106 O ALA A 59 -11.901 17.272 5.305 1.00 54.22 O ATOM 107 CB ALA A 59 -12.590 16.987 8.304 1.00 14.31 C ATOM 0 H ALA A 59 -14.069 14.992 8.201 1.00 62.05 H new ATOM 0 HA ALA A 59 -14.045 17.501 6.827 1.00 14.53 H new ATOM 0 HB1 ALA A 59 -11.949 17.842 8.087 1.00 14.31 H new ATOM 0 HB2 ALA A 59 -13.256 17.233 9.131 1.00 14.31 H new ATOM 0 HB3 ALA A 59 -11.973 16.131 8.577 1.00 14.31 H new ATOM 113 N ASN A 60 -12.415 15.108 5.520 1.00 34.13 N ATOM 114 CA ASN A 60 -11.631 14.656 4.378 1.00 54.34 C ATOM 115 C ASN A 60 -12.277 15.120 3.087 1.00 31.41 C ATOM 116 O ASN A 60 -11.598 15.489 2.120 1.00 32.03 O ATOM 117 CB ASN A 60 -11.540 13.123 4.397 1.00 42.45 C ATOM 118 CG ASN A 60 -10.946 12.519 3.182 1.00 43.23 C ATOM 119 OD1 ASN A 60 -11.623 12.261 2.178 1.00 51.11 O ATOM 120 ND2 ASN A 60 -9.728 12.208 3.301 1.00 3.52 N ATOM 0 H ASN A 60 -12.891 14.353 6.014 1.00 34.13 H new ATOM 0 HA ASN A 60 -10.628 15.079 4.439 1.00 54.34 H new ATOM 0 HB2 ASN A 60 -10.950 12.819 5.262 1.00 42.45 H new ATOM 0 HB3 ASN A 60 -12.542 12.716 4.535 1.00 42.45 H new ATOM 0 HD21 ASN A 60 -9.251 11.717 2.545 1.00 3.52 H new ATOM 0 HD22 ASN A 60 -9.221 12.447 4.153 1.00 3.52 H new ATOM 127 N LEU A 61 -13.576 15.145 3.102 1.00 2.35 N ATOM 128 CA LEU A 61 -14.370 15.498 1.961 1.00 11.31 C ATOM 129 C LEU A 61 -14.281 16.983 1.738 1.00 35.31 C ATOM 130 O LEU A 61 -14.063 17.754 2.698 1.00 74.10 O ATOM 131 CB LEU A 61 -15.827 15.133 2.226 1.00 64.40 C ATOM 132 CG LEU A 61 -16.104 13.706 2.697 1.00 21.03 C ATOM 133 CD1 LEU A 61 -17.566 13.546 3.046 1.00 23.20 C ATOM 134 CD2 LEU A 61 -15.705 12.701 1.636 1.00 53.43 C ATOM 0 H LEU A 61 -14.128 14.915 3.928 1.00 2.35 H new ATOM 0 HA LEU A 61 -14.004 14.963 1.085 1.00 11.31 H new ATOM 0 HB2 LEU A 61 -16.219 15.820 2.976 1.00 64.40 H new ATOM 0 HB3 LEU A 61 -16.392 15.304 1.310 1.00 64.40 H new ATOM 0 HG LEU A 61 -15.505 13.517 3.588 1.00 21.03 H new ATOM 0 HD11 LEU A 61 -17.751 12.525 3.380 1.00 23.20 H new ATOM 0 HD12 LEU A 61 -17.828 14.242 3.843 1.00 23.20 H new ATOM 0 HD13 LEU A 61 -18.175 13.756 2.167 1.00 23.20 H new ATOM 0 HD21 LEU A 61 -15.912 11.692 1.994 1.00 53.43 H new ATOM 0 HD22 LEU A 61 -16.275 12.887 0.726 1.00 53.43 H new ATOM 0 HD23 LEU A 61 -14.640 12.800 1.423 1.00 53.43 H new ATOM 146 N PRO A 62 -14.428 17.419 0.488 1.00 24.04 N ATOM 147 CA PRO A 62 -14.448 18.811 0.169 1.00 53.31 C ATOM 148 C PRO A 62 -15.670 19.463 0.795 1.00 74.02 C ATOM 149 O PRO A 62 -16.653 18.779 1.131 1.00 51.40 O ATOM 150 CB PRO A 62 -14.502 18.854 -1.358 1.00 24.43 C ATOM 151 CG PRO A 62 -14.940 17.508 -1.782 1.00 33.44 C ATOM 152 CD PRO A 62 -14.584 16.568 -0.685 1.00 73.40 C ATOM 0 HA PRO A 62 -13.583 19.354 0.550 1.00 53.31 H new ATOM 0 HB2 PRO A 62 -15.198 19.619 -1.704 1.00 24.43 H new ATOM 0 HB3 PRO A 62 -13.526 19.098 -1.777 1.00 24.43 H new ATOM 0 HG2 PRO A 62 -16.014 17.493 -1.969 1.00 33.44 H new ATOM 0 HG3 PRO A 62 -14.450 17.218 -2.712 1.00 33.44 H new ATOM 0 HD2 PRO A 62 -15.364 15.822 -0.533 1.00 73.40 H new ATOM 0 HD3 PRO A 62 -13.664 16.027 -0.908 1.00 73.40 H new ATOM 160 N LEU A 63 -15.633 20.750 0.905 1.00 41.42 N ATOM 161 CA LEU A 63 -16.636 21.503 1.623 1.00 25.42 C ATOM 162 C LEU A 63 -17.997 21.360 0.987 1.00 14.54 C ATOM 163 O LEU A 63 -18.984 21.226 1.683 1.00 63.32 O ATOM 164 CB LEU A 63 -16.249 22.989 1.789 1.00 70.14 C ATOM 165 CG LEU A 63 -15.014 23.312 2.670 1.00 14.20 C ATOM 166 CD1 LEU A 63 -15.127 22.677 4.041 1.00 34.41 C ATOM 167 CD2 LEU A 63 -13.711 22.918 2.002 1.00 2.20 C ATOM 0 H LEU A 63 -14.898 21.327 0.496 1.00 41.42 H new ATOM 0 HA LEU A 63 -16.689 21.075 2.624 1.00 25.42 H new ATOM 0 HB2 LEU A 63 -16.072 23.404 0.797 1.00 70.14 H new ATOM 0 HB3 LEU A 63 -17.107 23.516 2.206 1.00 70.14 H new ATOM 0 HG LEU A 63 -15.000 24.395 2.797 1.00 14.20 H new ATOM 0 HD11 LEU A 63 -14.244 22.925 4.631 1.00 34.41 H new ATOM 0 HD12 LEU A 63 -16.017 23.054 4.544 1.00 34.41 H new ATOM 0 HD13 LEU A 63 -15.201 21.595 3.936 1.00 34.41 H new ATOM 0 HD21 LEU A 63 -12.877 23.164 2.658 1.00 2.20 H new ATOM 0 HD22 LEU A 63 -13.713 21.846 1.804 1.00 2.20 H new ATOM 0 HD23 LEU A 63 -13.606 23.460 1.062 1.00 2.20 H new ATOM 179 N TRP A 64 -18.040 21.319 -0.325 1.00 61.35 N ATOM 180 CA TRP A 64 -19.302 21.136 -1.035 1.00 75.42 C ATOM 181 C TRP A 64 -19.916 19.768 -0.749 1.00 53.32 C ATOM 182 O TRP A 64 -21.115 19.635 -0.776 1.00 63.34 O ATOM 183 CB TRP A 64 -19.160 21.400 -2.541 1.00 62.21 C ATOM 184 CG TRP A 64 -18.155 20.536 -3.235 1.00 1.41 C ATOM 185 CD1 TRP A 64 -16.843 20.817 -3.448 1.00 20.21 C ATOM 186 CD2 TRP A 64 -18.388 19.251 -3.820 1.00 22.01 C ATOM 187 NE1 TRP A 64 -16.245 19.787 -4.112 1.00 31.32 N ATOM 188 CE2 TRP A 64 -17.170 18.815 -4.361 1.00 1.24 C ATOM 189 CE3 TRP A 64 -19.509 18.433 -3.935 1.00 14.40 C ATOM 190 CZ2 TRP A 64 -17.035 17.594 -5.003 1.00 74.44 C ATOM 191 CZ3 TRP A 64 -19.381 17.218 -4.578 1.00 15.05 C ATOM 192 CH2 TRP A 64 -18.150 16.810 -5.107 1.00 74.43 C ATOM 0 H TRP A 64 -17.222 21.409 -0.928 1.00 61.35 H new ATOM 0 HA TRP A 64 -19.995 21.884 -0.651 1.00 75.42 H new ATOM 0 HB2 TRP A 64 -20.131 21.256 -3.014 1.00 62.21 H new ATOM 0 HB3 TRP A 64 -18.885 22.444 -2.689 1.00 62.21 H new ATOM 0 HD1 TRP A 64 -16.346 21.724 -3.137 1.00 20.21 H new ATOM 0 HE1 TRP A 64 -15.262 19.749 -4.380 1.00 31.32 H new ATOM 0 HE3 TRP A 64 -20.460 18.743 -3.529 1.00 14.40 H new ATOM 0 HZ2 TRP A 64 -16.085 17.274 -5.406 1.00 74.44 H new ATOM 0 HZ3 TRP A 64 -20.242 16.573 -4.674 1.00 15.05 H new ATOM 0 HH2 TRP A 64 -18.080 15.856 -5.608 1.00 74.43 H new ATOM 203 N LYS A 65 -19.089 18.766 -0.438 1.00 31.12 N ATOM 204 CA LYS A 65 -19.608 17.456 -0.060 1.00 74.41 C ATOM 205 C LYS A 65 -20.162 17.513 1.334 1.00 63.32 C ATOM 206 O LYS A 65 -21.189 16.926 1.637 1.00 20.40 O ATOM 207 CB LYS A 65 -18.563 16.358 -0.144 1.00 35.11 C ATOM 208 CG LYS A 65 -18.194 15.963 -1.547 1.00 73.40 C ATOM 209 CD LYS A 65 -17.457 14.652 -1.544 1.00 25.22 C ATOM 210 CE LYS A 65 -17.183 14.153 -2.954 1.00 32.04 C ATOM 211 NZ LYS A 65 -16.628 12.784 -2.965 1.00 11.45 N1+ ATOM 0 H LYS A 65 -18.072 18.838 -0.441 1.00 31.12 H new ATOM 0 HA LYS A 65 -20.393 17.209 -0.774 1.00 74.41 H new ATOM 0 HB2 LYS A 65 -17.664 16.687 0.377 1.00 35.11 H new ATOM 0 HB3 LYS A 65 -18.933 15.479 0.383 1.00 35.11 H new ATOM 0 HG2 LYS A 65 -19.093 15.881 -2.157 1.00 73.40 H new ATOM 0 HG3 LYS A 65 -17.572 16.736 -1.998 1.00 73.40 H new ATOM 0 HD2 LYS A 65 -16.514 14.767 -1.010 1.00 25.22 H new ATOM 0 HD3 LYS A 65 -18.041 13.908 -1.003 1.00 25.22 H new ATOM 0 HE2 LYS A 65 -18.108 14.173 -3.530 1.00 32.04 H new ATOM 0 HE3 LYS A 65 -16.485 14.830 -3.448 1.00 32.04 H new ATOM 0 HZ1 LYS A 65 -16.457 12.486 -3.947 1.00 11.45 H new ATOM 0 HZ2 LYS A 65 -15.732 12.769 -2.438 1.00 11.45 H new ATOM 0 HZ3 LYS A 65 -17.304 12.132 -2.518 1.00 11.45 H new ATOM 225 N GLN A 66 -19.505 18.282 2.162 1.00 5.50 N ATOM 226 CA GLN A 66 -19.915 18.460 3.554 1.00 62.03 C ATOM 227 C GLN A 66 -21.222 19.237 3.618 1.00 34.20 C ATOM 228 O GLN A 66 -22.052 19.044 4.508 1.00 24.12 O ATOM 229 CB GLN A 66 -18.844 19.210 4.329 1.00 40.20 C ATOM 230 CG GLN A 66 -17.514 18.494 4.406 1.00 14.14 C ATOM 231 CD GLN A 66 -16.500 19.281 5.189 1.00 1.23 C ATOM 232 OE1 GLN A 66 -16.846 20.034 6.109 1.00 1.02 O ATOM 233 NE2 GLN A 66 -15.258 19.130 4.855 1.00 53.15 N ATOM 0 H GLN A 66 -18.670 18.807 1.903 1.00 5.50 H new ATOM 0 HA GLN A 66 -20.056 17.476 4.000 1.00 62.03 H new ATOM 0 HB2 GLN A 66 -18.692 20.185 3.865 1.00 40.20 H new ATOM 0 HB3 GLN A 66 -19.205 19.391 5.341 1.00 40.20 H new ATOM 0 HG2 GLN A 66 -17.653 17.518 4.870 1.00 14.14 H new ATOM 0 HG3 GLN A 66 -17.138 18.317 3.398 1.00 14.14 H new ATOM 0 HE21 GLN A 66 -15.008 18.501 4.092 1.00 53.15 H new ATOM 0 HE22 GLN A 66 -14.530 19.640 5.355 1.00 53.15 H new ATOM 242 N GLN A 67 -21.394 20.118 2.664 1.00 1.30 N ATOM 243 CA GLN A 67 -22.592 20.921 2.540 1.00 54.41 C ATOM 244 C GLN A 67 -23.636 20.181 1.713 1.00 44.30 C ATOM 245 O GLN A 67 -24.775 20.614 1.596 1.00 51.02 O ATOM 246 CB GLN A 67 -22.235 22.255 1.879 1.00 4.15 C ATOM 247 CG GLN A 67 -21.220 23.065 2.671 1.00 2.32 C ATOM 248 CD GLN A 67 -20.747 24.309 1.962 1.00 10.13 C ATOM 249 OE1 GLN A 67 -21.470 24.911 1.176 1.00 43.14 O ATOM 250 NE2 GLN A 67 -19.538 24.715 2.244 1.00 23.12 N ATOM 0 H GLN A 67 -20.699 20.302 1.941 1.00 1.30 H new ATOM 0 HA GLN A 67 -23.010 21.109 3.529 1.00 54.41 H new ATOM 0 HB2 GLN A 67 -21.839 22.064 0.882 1.00 4.15 H new ATOM 0 HB3 GLN A 67 -23.143 22.845 1.754 1.00 4.15 H new ATOM 0 HG2 GLN A 67 -21.661 23.348 3.627 1.00 2.32 H new ATOM 0 HG3 GLN A 67 -20.359 22.434 2.892 1.00 2.32 H new ATOM 0 HE21 GLN A 67 -18.964 24.189 2.903 1.00 23.12 H new ATOM 0 HE22 GLN A 67 -19.168 25.558 1.805 1.00 23.12 H new ATOM 259 N ASN A 68 -23.242 19.053 1.160 1.00 61.13 N ATOM 260 CA ASN A 68 -24.126 18.266 0.312 1.00 10.23 C ATOM 261 C ASN A 68 -24.802 17.217 1.132 1.00 62.23 C ATOM 262 O ASN A 68 -25.981 16.926 0.974 1.00 74.23 O ATOM 263 CB ASN A 68 -23.344 17.587 -0.808 1.00 74.12 C ATOM 264 CG ASN A 68 -24.221 17.112 -1.929 1.00 41.24 C ATOM 265 OD1 ASN A 68 -24.783 16.016 -1.890 1.00 72.13 O ATOM 266 ND2 ASN A 68 -24.302 17.901 -2.958 1.00 3.20 N ATOM 0 H ASN A 68 -22.311 18.655 1.281 1.00 61.13 H new ATOM 0 HA ASN A 68 -24.864 18.937 -0.127 1.00 10.23 H new ATOM 0 HB2 ASN A 68 -22.605 18.284 -1.202 1.00 74.12 H new ATOM 0 HB3 ASN A 68 -22.795 16.739 -0.398 1.00 74.12 H new ATOM 0 HD21 ASN A 68 -24.846 17.621 -3.774 1.00 3.20 H new ATOM 0 HD22 ASN A 68 -23.821 18.801 -2.950 1.00 3.20 H new ATOM 273 N LEU A 69 -24.039 16.669 1.989 1.00 33.44 N ATOM 274 CA LEU A 69 -24.469 15.625 2.886 1.00 22.52 C ATOM 275 C LEU A 69 -25.264 16.208 4.029 1.00 34.22 C ATOM 276 O LEU A 69 -24.955 17.315 4.533 1.00 2.43 O ATOM 277 CB LEU A 69 -23.265 14.833 3.415 1.00 3.32 C ATOM 278 CG LEU A 69 -22.459 14.067 2.364 1.00 1.11 C ATOM 279 CD1 LEU A 69 -21.301 13.340 3.011 1.00 52.34 C ATOM 280 CD2 LEU A 69 -23.348 13.089 1.602 1.00 20.35 C ATOM 0 H LEU A 69 -23.060 16.929 2.107 1.00 33.44 H new ATOM 0 HA LEU A 69 -25.110 14.939 2.332 1.00 22.52 H new ATOM 0 HB2 LEU A 69 -22.595 15.525 3.926 1.00 3.32 H new ATOM 0 HB3 LEU A 69 -23.621 14.123 4.162 1.00 3.32 H new ATOM 0 HG LEU A 69 -22.060 14.788 1.650 1.00 1.11 H new ATOM 0 HD11 LEU A 69 -20.739 12.801 2.249 1.00 52.34 H new ATOM 0 HD12 LEU A 69 -20.647 14.061 3.502 1.00 52.34 H new ATOM 0 HD13 LEU A 69 -21.681 12.634 3.749 1.00 52.34 H new ATOM 0 HD21 LEU A 69 -22.752 12.557 0.861 1.00 20.35 H new ATOM 0 HD22 LEU A 69 -23.783 12.373 2.300 1.00 20.35 H new ATOM 0 HD23 LEU A 69 -24.145 13.637 1.100 1.00 20.35 H new ATOM 292 N LYS A 70 -26.274 15.490 4.432 1.00 64.21 N ATOM 293 CA LYS A 70 -27.120 15.913 5.496 1.00 12.51 C ATOM 294 C LYS A 70 -26.479 15.558 6.803 1.00 75.42 C ATOM 295 O LYS A 70 -26.346 14.386 7.175 1.00 44.14 O ATOM 296 CB LYS A 70 -28.523 15.335 5.358 1.00 54.52 C ATOM 297 CG LYS A 70 -29.258 15.866 4.134 1.00 55.33 C ATOM 298 CD LYS A 70 -30.622 15.231 3.957 1.00 51.10 C ATOM 299 CE LYS A 70 -30.507 13.742 3.693 1.00 43.13 C ATOM 300 NZ LYS A 70 -31.816 13.124 3.436 1.00 43.41 N1+ ATOM 0 H LYS A 70 -26.530 14.590 4.025 1.00 64.21 H new ATOM 0 HA LYS A 70 -27.240 16.996 5.455 1.00 12.51 H new ATOM 0 HB2 LYS A 70 -28.460 14.249 5.296 1.00 54.52 H new ATOM 0 HB3 LYS A 70 -29.099 15.570 6.253 1.00 54.52 H new ATOM 0 HG2 LYS A 70 -29.372 16.946 4.223 1.00 55.33 H new ATOM 0 HG3 LYS A 70 -28.656 15.681 3.244 1.00 55.33 H new ATOM 0 HD2 LYS A 70 -31.222 15.399 4.851 1.00 51.10 H new ATOM 0 HD3 LYS A 70 -31.144 15.710 3.129 1.00 51.10 H new ATOM 0 HE2 LYS A 70 -29.853 13.575 2.837 1.00 43.13 H new ATOM 0 HE3 LYS A 70 -30.040 13.257 4.550 1.00 43.13 H new ATOM 0 HZ1 LYS A 70 -31.691 12.107 3.261 1.00 43.41 H new ATOM 0 HZ2 LYS A 70 -32.432 13.260 4.263 1.00 43.41 H new ATOM 0 HZ3 LYS A 70 -32.252 13.568 2.603 1.00 43.41 H new ATOM 314 N LYS A 71 -26.041 16.571 7.457 1.00 42.51 N ATOM 315 CA LYS A 71 -25.306 16.474 8.675 1.00 52.31 C ATOM 316 C LYS A 71 -26.200 16.175 9.850 1.00 52.40 C ATOM 317 O LYS A 71 -27.438 16.308 9.766 1.00 2.40 O ATOM 318 CB LYS A 71 -24.522 17.761 8.872 1.00 73.44 C ATOM 319 CG LYS A 71 -23.411 17.917 7.849 1.00 25.05 C ATOM 320 CD LYS A 71 -22.792 19.304 7.853 1.00 21.55 C ATOM 321 CE LYS A 71 -23.749 20.344 7.290 1.00 52.22 C ATOM 322 NZ LYS A 71 -24.199 19.984 5.918 1.00 62.24 N1+ ATOM 0 H LYS A 71 -26.188 17.532 7.150 1.00 42.51 H new ATOM 0 HA LYS A 71 -24.612 15.636 8.610 1.00 52.31 H new ATOM 0 HB2 LYS A 71 -25.200 18.612 8.803 1.00 73.44 H new ATOM 0 HB3 LYS A 71 -24.095 17.775 9.875 1.00 73.44 H new ATOM 0 HG2 LYS A 71 -22.635 17.178 8.048 1.00 25.05 H new ATOM 0 HG3 LYS A 71 -23.806 17.704 6.856 1.00 25.05 H new ATOM 0 HD2 LYS A 71 -22.515 19.577 8.871 1.00 21.55 H new ATOM 0 HD3 LYS A 71 -21.875 19.296 7.264 1.00 21.55 H new ATOM 0 HE2 LYS A 71 -24.615 20.436 7.946 1.00 52.22 H new ATOM 0 HE3 LYS A 71 -23.259 21.318 7.270 1.00 52.22 H new ATOM 0 HZ1 LYS A 71 -24.365 20.851 5.368 1.00 62.24 H new ATOM 0 HZ2 LYS A 71 -23.466 19.413 5.451 1.00 62.24 H new ATOM 0 HZ3 LYS A 71 -25.081 19.436 5.975 1.00 62.24 H new ATOM 336 N GLU A 72 -25.585 15.744 10.925 1.00 33.15 N ATOM 337 CA GLU A 72 -26.287 15.416 12.119 1.00 74.10 C ATOM 338 C GLU A 72 -26.704 16.701 12.798 1.00 73.12 C ATOM 339 O GLU A 72 -27.881 16.913 13.104 1.00 1.52 O ATOM 340 CB GLU A 72 -25.398 14.578 13.028 1.00 73.13 C ATOM 341 CG GLU A 72 -26.119 13.994 14.213 1.00 3.30 C ATOM 342 CD GLU A 72 -27.331 13.213 13.785 1.00 3.12 C ATOM 343 OE1 GLU A 72 -27.185 12.236 13.023 1.00 2.24 O ATOM 344 OE2 GLU A 72 -28.449 13.556 14.207 1.00 72.05 O1- ATOM 0 H GLU A 72 -24.575 15.614 10.985 1.00 33.15 H new ATOM 0 HA GLU A 72 -27.176 14.828 11.889 1.00 74.10 H new ATOM 0 HB2 GLU A 72 -24.960 13.767 12.445 1.00 73.13 H new ATOM 0 HB3 GLU A 72 -24.574 15.196 13.384 1.00 73.13 H new ATOM 0 HG2 GLU A 72 -25.443 13.344 14.769 1.00 3.30 H new ATOM 0 HG3 GLU A 72 -26.420 14.794 14.889 1.00 3.30 H new ATOM 351 N LYS A 73 -25.751 17.563 13.001 1.00 53.51 N ATOM 352 CA LYS A 73 -26.018 18.844 13.564 1.00 62.22 C ATOM 353 C LYS A 73 -26.054 19.875 12.453 1.00 72.41 C ATOM 354 O LYS A 73 -25.054 20.500 12.115 1.00 25.51 O ATOM 355 CB LYS A 73 -25.028 19.185 14.703 1.00 33.33 C ATOM 356 CG LYS A 73 -23.549 19.065 14.349 1.00 70.42 C ATOM 357 CD LYS A 73 -22.664 19.248 15.574 1.00 12.45 C ATOM 358 CE LYS A 73 -22.934 18.163 16.612 1.00 41.32 C ATOM 359 NZ LYS A 73 -22.065 18.291 17.795 1.00 20.13 N1+ ATOM 0 H LYS A 73 -24.770 17.393 12.780 1.00 53.51 H new ATOM 0 HA LYS A 73 -26.998 18.843 14.042 1.00 62.22 H new ATOM 0 HB2 LYS A 73 -25.222 20.205 15.036 1.00 33.33 H new ATOM 0 HB3 LYS A 73 -25.235 18.529 15.549 1.00 33.33 H new ATOM 0 HG2 LYS A 73 -23.359 18.088 13.904 1.00 70.42 H new ATOM 0 HG3 LYS A 73 -23.292 19.812 13.598 1.00 70.42 H new ATOM 0 HD2 LYS A 73 -21.616 19.219 15.277 1.00 12.45 H new ATOM 0 HD3 LYS A 73 -22.844 20.229 16.013 1.00 12.45 H new ATOM 0 HE2 LYS A 73 -23.977 18.213 16.923 1.00 41.32 H new ATOM 0 HE3 LYS A 73 -22.784 17.184 16.158 1.00 41.32 H new ATOM 0 HZ1 LYS A 73 -22.285 17.532 18.471 1.00 20.13 H new ATOM 0 HZ2 LYS A 73 -21.069 18.217 17.504 1.00 20.13 H new ATOM 0 HZ3 LYS A 73 -22.226 19.214 18.246 1.00 20.13 H new ATOM 373 N GLY A 74 -27.202 19.961 11.819 1.00 71.55 N ATOM 374 CA GLY A 74 -27.378 20.862 10.712 1.00 5.21 C ATOM 375 C GLY A 74 -27.498 22.271 11.193 1.00 63.12 C ATOM 376 O GLY A 74 -26.804 23.170 10.712 1.00 32.34 O ATOM 0 H GLY A 74 -28.029 19.413 12.056 1.00 71.55 H new ATOM 0 HA2 GLY A 74 -26.533 20.776 10.029 1.00 5.21 H new ATOM 0 HA3 GLY A 74 -28.271 20.587 10.151 1.00 5.21 H new ATOM 380 N LEU A 75 -28.354 22.469 12.152 1.00 74.01 N ATOM 381 CA LEU A 75 -28.529 23.764 12.740 1.00 63.34 C ATOM 382 C LEU A 75 -27.565 23.899 13.895 1.00 71.22 C ATOM 383 O LEU A 75 -27.794 23.345 14.980 1.00 70.35 O ATOM 384 CB LEU A 75 -29.978 23.964 13.204 1.00 42.11 C ATOM 385 CG LEU A 75 -31.050 23.879 12.111 1.00 55.14 C ATOM 386 CD1 LEU A 75 -32.436 24.067 12.704 1.00 22.23 C ATOM 387 CD2 LEU A 75 -30.789 24.913 11.026 1.00 11.43 C ATOM 0 H LEU A 75 -28.948 21.740 12.547 1.00 74.01 H new ATOM 0 HA LEU A 75 -28.321 24.536 11.999 1.00 63.34 H new ATOM 0 HB2 LEU A 75 -30.202 23.216 13.964 1.00 42.11 H new ATOM 0 HB3 LEU A 75 -30.054 24.939 13.685 1.00 42.11 H new ATOM 0 HG LEU A 75 -31.002 22.887 11.661 1.00 55.14 H new ATOM 0 HD11 LEU A 75 -33.182 24.003 11.912 1.00 22.23 H new ATOM 0 HD12 LEU A 75 -32.624 23.289 13.443 1.00 22.23 H new ATOM 0 HD13 LEU A 75 -32.497 25.044 13.183 1.00 22.23 H new ATOM 0 HD21 LEU A 75 -31.560 24.838 10.259 1.00 11.43 H new ATOM 0 HD22 LEU A 75 -30.808 25.911 11.463 1.00 11.43 H new ATOM 0 HD23 LEU A 75 -29.812 24.731 10.578 1.00 11.43 H new ATOM 399 N PHE A 76 -26.468 24.562 13.650 1.00 54.03 N ATOM 400 CA PHE A 76 -25.436 24.726 14.636 1.00 33.21 C ATOM 401 C PHE A 76 -24.860 26.126 14.531 1.00 14.10 C ATOM 402 O PHE A 76 -24.045 26.416 13.650 1.00 62.34 O ATOM 403 CB PHE A 76 -24.339 23.658 14.442 1.00 24.05 C ATOM 404 CG PHE A 76 -23.277 23.668 15.509 1.00 32.10 C ATOM 405 CD1 PHE A 76 -23.507 23.064 16.732 1.00 12.44 C ATOM 406 CD2 PHE A 76 -22.050 24.277 15.289 1.00 4.22 C ATOM 407 CE1 PHE A 76 -22.539 23.071 17.715 1.00 21.04 C ATOM 408 CE2 PHE A 76 -21.081 24.288 16.268 1.00 42.32 C ATOM 409 CZ PHE A 76 -21.326 23.680 17.482 1.00 4.23 C ATOM 0 H PHE A 76 -26.264 25.006 12.755 1.00 54.03 H new ATOM 0 HA PHE A 76 -25.857 24.594 15.633 1.00 33.21 H new ATOM 0 HB2 PHE A 76 -24.806 22.673 14.418 1.00 24.05 H new ATOM 0 HB3 PHE A 76 -23.866 23.810 13.472 1.00 24.05 H new ATOM 0 HD1 PHE A 76 -24.455 22.582 16.919 1.00 12.44 H new ATOM 0 HD2 PHE A 76 -21.852 24.749 14.338 1.00 4.22 H new ATOM 0 HE1 PHE A 76 -22.732 22.599 18.667 1.00 21.04 H new ATOM 0 HE2 PHE A 76 -20.132 24.771 16.086 1.00 42.32 H new ATOM 0 HZ PHE A 76 -20.566 23.682 18.250 1.00 4.23 H new HETATM 419 N NH2 A 77 -25.310 27.006 15.376 1.00 60.52 N TER 422 NH2 A 77