USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 -168:sc= -1.46 (180deg=-1.92) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.385 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1 K(o=1,f=-0.064) USER MOD Single : A 65 LYS NZ :NH3+ 153:sc= 0.00357 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -2.38 K(o=-2.4,f=-0.76) USER MOD Single : A 67 GLN : amide:sc= -2.35! K(o=-2.4!,f=-0.38) USER MOD Single : A 70 MET CE :methyl 139:sc= -3.24! (180deg=-5.42!) USER MOD Single : A 71 LYS NZ :NH3+ 165:sc=-0.00958 (180deg=-0.175) USER MOD Single : A 73 LYS NZ :NH3+ 170:sc= -0.0198 (180deg=-0.156) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 0.256 1.366 5.189 1.00 41.10 C HETATM 2 O ACE A 52 0.232 2.320 4.392 1.00 44.35 O HETATM 3 CH3 ACE A 52 1.250 0.263 5.044 1.00 62.24 C HETATM 0 H1 ACE A 52 1.867 0.209 5.941 1.00 62.24 H new HETATM 0 H2 ACE A 52 0.726 -0.683 4.907 1.00 62.24 H new HETATM 0 H3 ACE A 52 1.884 0.456 4.178 1.00 62.24 H new ATOM 7 N MET A 53 -0.562 1.264 6.196 1.00 21.33 N ATOM 8 CA MET A 53 -1.572 2.248 6.455 1.00 35.42 C ATOM 9 C MET A 53 -1.110 3.206 7.514 1.00 62.30 C ATOM 10 O MET A 53 -0.843 2.821 8.651 1.00 71.33 O ATOM 11 CB MET A 53 -2.906 1.599 6.844 1.00 44.54 C ATOM 12 CG MET A 53 -3.951 2.590 7.364 1.00 12.31 C ATOM 13 SD MET A 53 -5.564 1.840 7.617 1.00 14.40 S ATOM 14 CE MET A 53 -6.071 1.588 5.916 1.00 2.43 C ATOM 0 H MET A 53 -0.547 0.493 6.863 1.00 21.33 H new ATOM 0 HA MET A 53 -1.741 2.806 5.534 1.00 35.42 H new ATOM 0 HB2 MET A 53 -3.313 1.080 5.976 1.00 44.54 H new ATOM 0 HB3 MET A 53 -2.722 0.845 7.609 1.00 44.54 H new ATOM 0 HG2 MET A 53 -3.603 3.016 8.305 1.00 12.31 H new ATOM 0 HG3 MET A 53 -4.046 3.414 6.657 1.00 12.31 H new ATOM 0 HE1 MET A 53 -7.130 1.330 5.886 1.00 2.43 H new ATOM 0 HE2 MET A 53 -5.905 2.503 5.347 1.00 2.43 H new ATOM 0 HE3 MET A 53 -5.488 0.778 5.479 1.00 2.43 H new ATOM 24 N THR A 54 -0.979 4.427 7.128 1.00 14.42 N ATOM 25 CA THR A 54 -0.596 5.478 8.011 1.00 43.35 C ATOM 26 C THR A 54 -1.850 6.145 8.555 1.00 32.43 C ATOM 27 O THR A 54 -2.977 5.780 8.167 1.00 1.13 O ATOM 28 CB THR A 54 0.188 6.511 7.211 1.00 64.24 C ATOM 29 OG1 THR A 54 -0.587 6.858 6.039 1.00 65.13 O ATOM 30 CG2 THR A 54 1.542 5.967 6.792 1.00 72.23 C ATOM 0 H THR A 54 -1.138 4.732 6.168 1.00 14.42 H new ATOM 0 HA THR A 54 0.006 5.084 8.830 1.00 43.35 H new ATOM 0 HB THR A 54 0.363 7.391 7.830 1.00 64.24 H new ATOM 0 HG1 THR A 54 -0.100 7.524 5.510 1.00 65.13 H new ATOM 0 HG21 THR A 54 2.079 6.726 6.223 1.00 72.23 H new ATOM 0 HG22 THR A 54 2.118 5.703 7.679 1.00 72.23 H new ATOM 0 HG23 THR A 54 1.402 5.081 6.173 1.00 72.23 H new ATOM 38 N ARG A 55 -1.673 7.124 9.413 1.00 41.12 N ATOM 39 CA ARG A 55 -2.780 7.916 9.898 1.00 61.15 C ATOM 40 C ARG A 55 -3.403 8.709 8.769 1.00 44.45 C ATOM 41 O ARG A 55 -4.598 8.986 8.786 1.00 50.30 O ATOM 42 CB ARG A 55 -2.342 8.864 10.988 1.00 4.03 C ATOM 43 CG ARG A 55 -2.138 8.236 12.342 1.00 52.34 C ATOM 44 CD ARG A 55 -1.752 9.296 13.347 1.00 43.33 C ATOM 45 NE ARG A 55 -2.715 10.416 13.349 1.00 24.32 N ATOM 46 CZ ARG A 55 -2.437 11.667 13.744 1.00 64.12 C ATOM 47 NH1 ARG A 55 -1.214 11.977 14.203 1.00 71.15 N1+ ATOM 48 NH2 ARG A 55 -3.375 12.611 13.663 1.00 0.23 N ATOM 0 H ARG A 55 -0.765 7.392 9.792 1.00 41.12 H new ATOM 0 HA ARG A 55 -3.517 7.226 10.309 1.00 61.15 H new ATOM 0 HB2 ARG A 55 -1.410 9.339 10.681 1.00 4.03 H new ATOM 0 HB3 ARG A 55 -3.087 9.654 11.081 1.00 4.03 H new ATOM 0 HG2 ARG A 55 -3.052 7.735 12.662 1.00 52.34 H new ATOM 0 HG3 ARG A 55 -1.360 7.475 12.286 1.00 52.34 H new ATOM 0 HD2 ARG A 55 -1.704 8.855 14.342 1.00 43.33 H new ATOM 0 HD3 ARG A 55 -0.755 9.672 13.116 1.00 43.33 H new ATOM 0 HE ARG A 55 -3.663 10.223 13.026 1.00 24.32 H new ATOM 0 HH11 ARG A 55 -0.491 11.259 14.253 1.00 71.15 H new ATOM 0 HH12 ARG A 55 -1.008 12.930 14.502 1.00 71.15 H new ATOM 0 HH21 ARG A 55 -4.301 12.381 13.302 1.00 0.23 H new ATOM 0 HH22 ARG A 55 -3.167 13.564 13.963 1.00 0.23 H new ATOM 62 N SER A 56 -2.590 9.069 7.795 1.00 1.31 N ATOM 63 CA SER A 56 -3.056 9.779 6.637 1.00 22.12 C ATOM 64 C SER A 56 -3.962 8.852 5.825 1.00 43.03 C ATOM 65 O SER A 56 -5.051 9.243 5.417 1.00 23.04 O ATOM 66 CB SER A 56 -1.860 10.237 5.806 1.00 20.05 C ATOM 67 OG SER A 56 -2.223 11.228 4.844 1.00 72.40 O ATOM 0 H SER A 56 -1.589 8.874 7.791 1.00 1.31 H new ATOM 0 HA SER A 56 -3.624 10.661 6.933 1.00 22.12 H new ATOM 0 HB2 SER A 56 -1.092 10.638 6.467 1.00 20.05 H new ATOM 0 HB3 SER A 56 -1.424 9.379 5.295 1.00 20.05 H new ATOM 0 HG SER A 56 -1.430 11.495 4.335 1.00 72.40 H new ATOM 73 N ALA A 57 -3.522 7.609 5.637 1.00 33.14 N ATOM 74 CA ALA A 57 -4.317 6.609 4.932 1.00 12.24 C ATOM 75 C ALA A 57 -5.626 6.393 5.671 1.00 20.31 C ATOM 76 O ALA A 57 -6.698 6.339 5.066 1.00 52.51 O ATOM 77 CB ALA A 57 -3.553 5.304 4.830 1.00 14.31 C ATOM 0 H ALA A 57 -2.617 7.271 5.964 1.00 33.14 H new ATOM 0 HA ALA A 57 -4.526 6.964 3.923 1.00 12.24 H new ATOM 0 HB1 ALA A 57 -4.159 4.568 4.302 1.00 14.31 H new ATOM 0 HB2 ALA A 57 -2.624 5.468 4.284 1.00 14.31 H new ATOM 0 HB3 ALA A 57 -3.326 4.936 5.831 1.00 14.31 H new ATOM 83 N PHE A 58 -5.513 6.335 6.987 1.00 45.35 N ATOM 84 CA PHE A 58 -6.641 6.183 7.899 1.00 63.22 C ATOM 85 C PHE A 58 -7.625 7.338 7.767 1.00 1.42 C ATOM 86 O PHE A 58 -8.819 7.121 7.743 1.00 13.35 O ATOM 87 CB PHE A 58 -6.122 6.051 9.344 1.00 23.33 C ATOM 88 CG PHE A 58 -7.158 6.187 10.438 1.00 44.12 C ATOM 89 CD1 PHE A 58 -7.861 5.088 10.912 1.00 15.30 C ATOM 90 CD2 PHE A 58 -7.421 7.431 10.991 1.00 43.25 C ATOM 91 CE1 PHE A 58 -8.803 5.236 11.913 1.00 52.11 C ATOM 92 CE2 PHE A 58 -8.352 7.584 11.978 1.00 5.14 C ATOM 93 CZ PHE A 58 -9.046 6.487 12.443 1.00 34.32 C ATOM 0 H PHE A 58 -4.614 6.393 7.465 1.00 45.35 H new ATOM 0 HA PHE A 58 -7.183 5.275 7.635 1.00 63.22 H new ATOM 0 HB2 PHE A 58 -5.639 5.079 9.448 1.00 23.33 H new ATOM 0 HB3 PHE A 58 -5.354 6.808 9.503 1.00 23.33 H new ATOM 0 HD1 PHE A 58 -7.671 4.110 10.496 1.00 15.30 H new ATOM 0 HD2 PHE A 58 -6.880 8.295 10.635 1.00 43.25 H new ATOM 0 HE1 PHE A 58 -9.346 4.377 12.278 1.00 52.11 H new ATOM 0 HE2 PHE A 58 -8.544 8.562 12.394 1.00 5.14 H new ATOM 0 HZ PHE A 58 -9.782 6.607 13.224 1.00 34.32 H new ATOM 103 N ALA A 59 -7.118 8.544 7.655 1.00 14.13 N ATOM 104 CA ALA A 59 -7.958 9.732 7.557 1.00 32.43 C ATOM 105 C ALA A 59 -8.779 9.744 6.260 1.00 34.31 C ATOM 106 O ALA A 59 -9.827 10.386 6.177 1.00 73.51 O ATOM 107 CB ALA A 59 -7.114 10.989 7.669 1.00 34.43 C ATOM 0 H ALA A 59 -6.117 8.737 7.629 1.00 14.13 H new ATOM 0 HA ALA A 59 -8.663 9.707 8.388 1.00 32.43 H new ATOM 0 HB1 ALA A 59 -7.756 11.866 7.594 1.00 34.43 H new ATOM 0 HB2 ALA A 59 -6.599 10.997 8.630 1.00 34.43 H new ATOM 0 HB3 ALA A 59 -6.380 11.007 6.864 1.00 34.43 H new ATOM 113 N ASN A 60 -8.310 9.023 5.262 1.00 12.14 N ATOM 114 CA ASN A 60 -9.010 8.935 3.980 1.00 32.44 C ATOM 115 C ASN A 60 -10.092 7.874 4.015 1.00 73.41 C ATOM 116 O ASN A 60 -10.972 7.848 3.151 1.00 0.20 O ATOM 117 CB ASN A 60 -8.048 8.641 2.817 1.00 5.22 C ATOM 118 CG ASN A 60 -7.185 9.816 2.387 1.00 21.42 C ATOM 119 OD1 ASN A 60 -7.562 10.594 1.499 1.00 63.21 O ATOM 120 ND2 ASN A 60 -6.043 9.969 2.991 1.00 22.24 N ATOM 0 H ASN A 60 -7.445 8.485 5.307 1.00 12.14 H new ATOM 0 HA ASN A 60 -9.468 9.910 3.812 1.00 32.44 H new ATOM 0 HB2 ASN A 60 -7.396 7.816 3.104 1.00 5.22 H new ATOM 0 HB3 ASN A 60 -8.630 8.304 1.960 1.00 5.22 H new ATOM 0 HD21 ASN A 60 -5.432 10.745 2.737 1.00 22.24 H new ATOM 0 HD22 ASN A 60 -5.759 9.313 3.718 1.00 22.24 H new ATOM 127 N LEU A 61 -10.027 6.992 5.000 1.00 72.01 N ATOM 128 CA LEU A 61 -10.988 5.908 5.118 1.00 3.42 C ATOM 129 C LEU A 61 -12.396 6.406 5.474 1.00 74.21 C ATOM 130 O LEU A 61 -12.561 7.494 6.058 1.00 20.11 O ATOM 131 CB LEU A 61 -10.524 4.922 6.167 1.00 75.23 C ATOM 132 CG LEU A 61 -9.127 4.369 5.988 1.00 43.51 C ATOM 133 CD1 LEU A 61 -8.834 3.394 7.075 1.00 62.43 C ATOM 134 CD2 LEU A 61 -8.943 3.730 4.628 1.00 23.31 C ATOM 0 H LEU A 61 -9.316 7.006 5.731 1.00 72.01 H new ATOM 0 HA LEU A 61 -11.047 5.425 4.143 1.00 3.42 H new ATOM 0 HB2 LEU A 61 -10.579 5.407 7.142 1.00 75.23 H new ATOM 0 HB3 LEU A 61 -11.224 4.087 6.186 1.00 75.23 H new ATOM 0 HG LEU A 61 -8.422 5.198 6.047 1.00 43.51 H new ATOM 0 HD11 LEU A 61 -7.828 2.996 6.945 1.00 62.43 H new ATOM 0 HD12 LEU A 61 -8.905 3.894 8.041 1.00 62.43 H new ATOM 0 HD13 LEU A 61 -9.555 2.577 7.035 1.00 62.43 H new ATOM 0 HD21 LEU A 61 -7.927 3.346 4.541 1.00 23.31 H new ATOM 0 HD22 LEU A 61 -9.652 2.910 4.512 1.00 23.31 H new ATOM 0 HD23 LEU A 61 -9.118 4.473 3.850 1.00 23.31 H new ATOM 146 N PRO A 62 -13.428 5.620 5.097 1.00 40.54 N ATOM 147 CA PRO A 62 -14.822 5.918 5.427 1.00 30.33 C ATOM 148 C PRO A 62 -15.077 5.833 6.928 1.00 72.12 C ATOM 149 O PRO A 62 -14.322 5.172 7.659 1.00 44.25 O ATOM 150 CB PRO A 62 -15.613 4.834 4.689 1.00 53.51 C ATOM 151 CG PRO A 62 -14.635 3.748 4.426 1.00 44.50 C ATOM 152 CD PRO A 62 -13.304 4.396 4.287 1.00 34.35 C ATOM 0 HA PRO A 62 -15.104 6.930 5.137 1.00 30.33 H new ATOM 0 HB2 PRO A 62 -16.447 4.475 5.293 1.00 53.51 H new ATOM 0 HB3 PRO A 62 -16.034 5.218 3.760 1.00 53.51 H new ATOM 0 HG2 PRO A 62 -14.630 3.025 5.242 1.00 44.50 H new ATOM 0 HG3 PRO A 62 -14.897 3.203 3.519 1.00 44.50 H new ATOM 0 HD2 PRO A 62 -12.504 3.752 4.653 1.00 34.35 H new ATOM 0 HD3 PRO A 62 -13.077 4.626 3.246 1.00 34.35 H new ATOM 160 N LEU A 63 -16.156 6.462 7.374 1.00 62.05 N ATOM 161 CA LEU A 63 -16.530 6.546 8.789 1.00 23.42 C ATOM 162 C LEU A 63 -16.616 5.177 9.442 1.00 31.14 C ATOM 163 O LEU A 63 -16.120 4.986 10.555 1.00 43.34 O ATOM 164 CB LEU A 63 -17.863 7.266 8.938 1.00 52.30 C ATOM 165 CG LEU A 63 -18.327 7.554 10.374 1.00 11.10 C ATOM 166 CD1 LEU A 63 -17.338 8.465 11.095 1.00 62.42 C ATOM 167 CD2 LEU A 63 -19.713 8.173 10.364 1.00 4.55 C ATOM 0 H LEU A 63 -16.812 6.939 6.755 1.00 62.05 H new ATOM 0 HA LEU A 63 -15.746 7.108 9.296 1.00 23.42 H new ATOM 0 HB2 LEU A 63 -17.801 8.213 8.402 1.00 52.30 H new ATOM 0 HB3 LEU A 63 -18.630 6.670 8.444 1.00 52.30 H new ATOM 0 HG LEU A 63 -18.370 6.609 10.916 1.00 11.10 H new ATOM 0 HD11 LEU A 63 -17.690 8.653 12.109 1.00 62.42 H new ATOM 0 HD12 LEU A 63 -16.361 7.983 11.133 1.00 62.42 H new ATOM 0 HD13 LEU A 63 -17.256 9.410 10.558 1.00 62.42 H new ATOM 0 HD21 LEU A 63 -20.030 8.372 11.388 1.00 4.55 H new ATOM 0 HD22 LEU A 63 -19.690 9.107 9.803 1.00 4.55 H new ATOM 0 HD23 LEU A 63 -20.416 7.485 9.894 1.00 4.55 H new ATOM 179 N TRP A 64 -17.224 4.224 8.754 1.00 62.42 N ATOM 180 CA TRP A 64 -17.349 2.874 9.285 1.00 15.52 C ATOM 181 C TRP A 64 -15.967 2.252 9.515 1.00 34.13 C ATOM 182 O TRP A 64 -15.766 1.500 10.466 1.00 21.32 O ATOM 183 CB TRP A 64 -18.218 1.967 8.378 1.00 60.43 C ATOM 184 CG TRP A 64 -17.610 1.611 7.045 1.00 61.20 C ATOM 185 CD1 TRP A 64 -17.808 2.235 5.858 1.00 2.01 C ATOM 186 CD2 TRP A 64 -16.708 0.526 6.779 1.00 21.44 C ATOM 187 NE1 TRP A 64 -17.075 1.618 4.877 1.00 1.34 N ATOM 188 CE2 TRP A 64 -16.394 0.565 5.417 1.00 63.24 C ATOM 189 CE3 TRP A 64 -16.131 -0.461 7.576 1.00 43.13 C ATOM 190 CZ2 TRP A 64 -15.534 -0.355 4.826 1.00 65.52 C ATOM 191 CZ3 TRP A 64 -15.280 -1.369 6.995 1.00 2.41 C ATOM 192 CH2 TRP A 64 -14.986 -1.311 5.631 1.00 63.24 C ATOM 0 H TRP A 64 -17.637 4.358 7.831 1.00 62.42 H new ATOM 0 HA TRP A 64 -17.861 2.951 10.244 1.00 15.52 H new ATOM 0 HB2 TRP A 64 -18.435 1.045 8.917 1.00 60.43 H new ATOM 0 HB3 TRP A 64 -19.171 2.465 8.202 1.00 60.43 H new ATOM 0 HD1 TRP A 64 -18.448 3.091 5.707 1.00 2.01 H new ATOM 0 HE1 TRP A 64 -17.043 1.901 3.898 1.00 1.34 H new ATOM 0 HE3 TRP A 64 -16.349 -0.511 8.633 1.00 43.13 H new ATOM 0 HZ2 TRP A 64 -15.309 -0.314 3.771 1.00 65.52 H new ATOM 0 HZ3 TRP A 64 -14.831 -2.140 7.603 1.00 2.41 H new ATOM 0 HH2 TRP A 64 -14.311 -2.038 5.204 1.00 63.24 H new ATOM 203 N LYS A 65 -15.004 2.621 8.668 1.00 75.44 N ATOM 204 CA LYS A 65 -13.648 2.101 8.775 1.00 1.41 C ATOM 205 C LYS A 65 -12.930 2.724 9.924 1.00 62.13 C ATOM 206 O LYS A 65 -12.076 2.107 10.535 1.00 71.51 O ATOM 207 CB LYS A 65 -12.839 2.286 7.493 1.00 50.03 C ATOM 208 CG LYS A 65 -12.785 1.054 6.632 1.00 13.15 C ATOM 209 CD LYS A 65 -11.355 0.716 6.272 1.00 1.14 C ATOM 210 CE LYS A 65 -11.228 -0.662 5.656 1.00 41.31 C ATOM 211 NZ LYS A 65 -11.676 -0.703 4.252 1.00 51.31 N1+ ATOM 0 H LYS A 65 -15.143 3.279 7.901 1.00 75.44 H new ATOM 0 HA LYS A 65 -13.744 1.029 8.945 1.00 1.41 H new ATOM 0 HB2 LYS A 65 -13.271 3.104 6.916 1.00 50.03 H new ATOM 0 HB3 LYS A 65 -11.823 2.582 7.754 1.00 50.03 H new ATOM 0 HG2 LYS A 65 -13.241 0.216 7.159 1.00 13.15 H new ATOM 0 HG3 LYS A 65 -13.366 1.213 5.724 1.00 13.15 H new ATOM 0 HD2 LYS A 65 -10.973 1.460 5.574 1.00 1.14 H new ATOM 0 HD3 LYS A 65 -10.735 0.770 7.167 1.00 1.14 H new ATOM 0 HE2 LYS A 65 -10.188 -0.985 5.711 1.00 41.31 H new ATOM 0 HE3 LYS A 65 -11.813 -1.372 6.240 1.00 41.31 H new ATOM 0 HZ1 LYS A 65 -11.178 -1.466 3.751 1.00 51.31 H new ATOM 0 HZ2 LYS A 65 -12.701 -0.879 4.220 1.00 51.31 H new ATOM 0 HZ3 LYS A 65 -11.466 0.207 3.794 1.00 51.31 H new ATOM 225 N GLN A 66 -13.292 3.945 10.223 1.00 62.14 N ATOM 226 CA GLN A 66 -12.721 4.659 11.344 1.00 54.51 C ATOM 227 C GLN A 66 -13.117 3.953 12.605 1.00 70.00 C ATOM 228 O GLN A 66 -12.298 3.691 13.463 1.00 21.53 O ATOM 229 CB GLN A 66 -13.211 6.106 11.350 1.00 34.24 C ATOM 230 CG GLN A 66 -12.953 6.791 10.028 1.00 63.43 C ATOM 231 CD GLN A 66 -11.482 6.996 9.748 1.00 74.33 C ATOM 232 OE1 GLN A 66 -10.943 8.071 10.019 1.00 2.51 O ATOM 233 NE2 GLN A 66 -10.786 5.939 9.383 1.00 41.23 N ATOM 0 H GLN A 66 -13.989 4.475 9.700 1.00 62.14 H new ATOM 0 HA GLN A 66 -11.634 4.679 11.266 1.00 54.51 H new ATOM 0 HB2 GLN A 66 -14.279 6.127 11.568 1.00 34.24 H new ATOM 0 HB3 GLN A 66 -12.712 6.656 12.148 1.00 34.24 H new ATOM 0 HG2 GLN A 66 -13.391 6.197 9.226 1.00 63.43 H new ATOM 0 HG3 GLN A 66 -13.457 7.757 10.021 1.00 63.43 H new ATOM 0 HE21 GLN A 66 -11.263 5.064 9.166 1.00 41.23 H new ATOM 0 HE22 GLN A 66 -9.770 5.995 9.318 1.00 41.23 H new ATOM 242 N GLN A 67 -14.362 3.554 12.648 1.00 4.42 N ATOM 243 CA GLN A 67 -14.902 2.854 13.779 1.00 32.32 C ATOM 244 C GLN A 67 -14.266 1.493 13.871 1.00 2.33 C ATOM 245 O GLN A 67 -13.726 1.137 14.892 1.00 20.33 O ATOM 246 CB GLN A 67 -16.403 2.703 13.629 1.00 41.31 C ATOM 247 CG GLN A 67 -17.122 4.013 13.417 1.00 3.14 C ATOM 248 CD GLN A 67 -18.604 3.850 13.190 1.00 62.14 C ATOM 249 OE1 GLN A 67 -19.235 2.919 13.687 1.00 62.44 O ATOM 250 NE2 GLN A 67 -19.164 4.741 12.428 1.00 44.24 N ATOM 0 H GLN A 67 -15.031 3.708 11.894 1.00 4.42 H new ATOM 0 HA GLN A 67 -14.692 3.421 14.686 1.00 32.32 H new ATOM 0 HB2 GLN A 67 -16.611 2.043 12.787 1.00 41.31 H new ATOM 0 HB3 GLN A 67 -16.802 2.219 14.520 1.00 41.31 H new ATOM 0 HG2 GLN A 67 -16.963 4.652 14.286 1.00 3.14 H new ATOM 0 HG3 GLN A 67 -16.684 4.525 12.560 1.00 3.14 H new ATOM 0 HE21 GLN A 67 -18.606 5.499 12.034 1.00 44.24 H new ATOM 0 HE22 GLN A 67 -20.162 4.683 12.223 1.00 44.24 H new ATOM 259 N ALA A 68 -14.251 0.790 12.748 1.00 53.13 N ATOM 260 CA ALA A 68 -13.770 -0.585 12.663 1.00 12.33 C ATOM 261 C ALA A 68 -12.306 -0.715 13.076 1.00 1.40 C ATOM 262 O ALA A 68 -11.906 -1.713 13.702 1.00 31.34 O ATOM 263 CB ALA A 68 -13.979 -1.111 11.257 1.00 13.43 C ATOM 0 H ALA A 68 -14.577 1.162 11.856 1.00 53.13 H new ATOM 0 HA ALA A 68 -14.347 -1.184 13.367 1.00 12.33 H new ATOM 0 HB1 ALA A 68 -13.619 -2.138 11.196 1.00 13.43 H new ATOM 0 HB2 ALA A 68 -15.041 -1.083 11.012 1.00 13.43 H new ATOM 0 HB3 ALA A 68 -13.428 -0.490 10.551 1.00 13.43 H new ATOM 269 N LEU A 69 -11.519 0.285 12.755 1.00 43.23 N ATOM 270 CA LEU A 69 -10.112 0.285 13.084 1.00 13.01 C ATOM 271 C LEU A 69 -9.881 0.762 14.488 1.00 3.35 C ATOM 272 O LEU A 69 -9.143 0.146 15.252 1.00 2.45 O ATOM 273 CB LEU A 69 -9.349 1.150 12.118 1.00 4.24 C ATOM 274 CG LEU A 69 -9.245 0.626 10.696 1.00 72.14 C ATOM 275 CD1 LEU A 69 -8.475 1.599 9.861 1.00 24.34 C ATOM 276 CD2 LEU A 69 -8.573 -0.733 10.680 1.00 54.54 C ATOM 0 H LEU A 69 -11.834 1.119 12.260 1.00 43.23 H new ATOM 0 HA LEU A 69 -9.753 -0.741 13.008 1.00 13.01 H new ATOM 0 HB2 LEU A 69 -9.821 2.132 12.089 1.00 4.24 H new ATOM 0 HB3 LEU A 69 -8.341 1.293 12.507 1.00 4.24 H new ATOM 0 HG LEU A 69 -10.247 0.514 10.282 1.00 72.14 H new ATOM 0 HD11 LEU A 69 -8.400 1.223 8.841 1.00 24.34 H new ATOM 0 HD12 LEU A 69 -8.988 2.561 9.857 1.00 24.34 H new ATOM 0 HD13 LEU A 69 -7.475 1.723 10.276 1.00 24.34 H new ATOM 0 HD21 LEU A 69 -8.507 -1.094 9.654 1.00 54.54 H new ATOM 0 HD22 LEU A 69 -7.571 -0.648 11.101 1.00 54.54 H new ATOM 0 HD23 LEU A 69 -9.158 -1.435 11.274 1.00 54.54 H new ATOM 288 N MET A 70 -10.512 1.856 14.854 1.00 2.21 N ATOM 289 CA MET A 70 -10.348 2.375 16.196 1.00 13.33 C ATOM 290 C MET A 70 -10.948 1.423 17.240 1.00 52.24 C ATOM 291 O MET A 70 -10.597 1.489 18.422 1.00 40.45 O ATOM 292 CB MET A 70 -10.911 3.767 16.308 1.00 24.31 C ATOM 293 CG MET A 70 -10.286 4.788 15.351 1.00 65.51 C ATOM 294 SD MET A 70 -8.629 5.397 15.798 1.00 73.13 S ATOM 295 CE MET A 70 -7.582 4.000 15.408 1.00 3.22 C ATOM 0 H MET A 70 -11.134 2.397 14.253 1.00 2.21 H new ATOM 0 HA MET A 70 -9.280 2.441 16.405 1.00 13.33 H new ATOM 0 HB2 MET A 70 -11.985 3.726 16.124 1.00 24.31 H new ATOM 0 HB3 MET A 70 -10.776 4.118 17.331 1.00 24.31 H new ATOM 0 HG2 MET A 70 -10.230 4.339 14.359 1.00 65.51 H new ATOM 0 HG3 MET A 70 -10.957 5.644 15.276 1.00 65.51 H new ATOM 0 HE1 MET A 70 -6.665 4.353 14.935 1.00 3.22 H new ATOM 0 HE2 MET A 70 -7.335 3.464 16.324 1.00 3.22 H new ATOM 0 HE3 MET A 70 -8.107 3.331 14.726 1.00 3.22 H new ATOM 305 N LYS A 71 -11.866 0.551 16.800 1.00 51.15 N ATOM 306 CA LYS A 71 -12.371 -0.551 17.637 1.00 43.10 C ATOM 307 C LYS A 71 -11.225 -1.376 18.179 1.00 33.24 C ATOM 308 O LYS A 71 -11.085 -1.535 19.385 1.00 62.52 O ATOM 309 CB LYS A 71 -13.270 -1.532 16.860 1.00 13.21 C ATOM 310 CG LYS A 71 -14.710 -1.119 16.604 1.00 44.54 C ATOM 311 CD LYS A 71 -15.445 -0.875 17.897 1.00 54.24 C ATOM 312 CE LYS A 71 -16.940 -0.770 17.686 1.00 21.53 C ATOM 313 NZ LYS A 71 -17.539 -2.083 17.361 1.00 41.02 N1+ ATOM 0 H LYS A 71 -12.276 0.586 15.867 1.00 51.15 H new ATOM 0 HA LYS A 71 -12.945 -0.070 18.429 1.00 43.10 H new ATOM 0 HB2 LYS A 71 -12.800 -1.726 15.896 1.00 13.21 H new ATOM 0 HB3 LYS A 71 -13.284 -2.477 17.403 1.00 13.21 H new ATOM 0 HG2 LYS A 71 -14.729 -0.215 15.996 1.00 44.54 H new ATOM 0 HG3 LYS A 71 -15.219 -1.897 16.035 1.00 44.54 H new ATOM 0 HD2 LYS A 71 -15.233 -1.686 18.594 1.00 54.24 H new ATOM 0 HD3 LYS A 71 -15.078 0.043 18.355 1.00 54.24 H new ATOM 0 HE2 LYS A 71 -17.407 -0.369 18.585 1.00 21.53 H new ATOM 0 HE3 LYS A 71 -17.145 -0.066 16.879 1.00 21.53 H new ATOM 0 HZ1 LYS A 71 -18.572 -2.031 17.472 1.00 41.02 H new ATOM 0 HZ2 LYS A 71 -17.309 -2.336 16.379 1.00 41.02 H new ATOM 0 HZ3 LYS A 71 -17.158 -2.807 18.003 1.00 41.02 H new ATOM 327 N GLU A 72 -10.352 -1.845 17.278 1.00 61.23 N ATOM 328 CA GLU A 72 -9.314 -2.793 17.684 1.00 13.23 C ATOM 329 C GLU A 72 -8.204 -2.125 18.464 1.00 31.41 C ATOM 330 O GLU A 72 -7.381 -2.794 19.086 1.00 4.24 O ATOM 331 CB GLU A 72 -8.746 -3.591 16.507 1.00 42.41 C ATOM 332 CG GLU A 72 -8.084 -2.760 15.436 1.00 2.11 C ATOM 333 CD GLU A 72 -7.409 -3.606 14.401 1.00 23.20 C ATOM 334 OE1 GLU A 72 -8.095 -4.129 13.496 1.00 72.50 O1- ATOM 335 OE2 GLU A 72 -6.169 -3.770 14.476 1.00 64.22 O ATOM 0 H GLU A 72 -10.344 -1.591 16.290 1.00 61.23 H new ATOM 0 HA GLU A 72 -9.808 -3.503 18.347 1.00 13.23 H new ATOM 0 HB2 GLU A 72 -8.020 -4.309 16.890 1.00 42.41 H new ATOM 0 HB3 GLU A 72 -9.553 -4.166 16.053 1.00 42.41 H new ATOM 0 HG2 GLU A 72 -8.831 -2.128 14.956 1.00 2.11 H new ATOM 0 HG3 GLU A 72 -7.351 -2.096 15.895 1.00 2.11 H new ATOM 342 N LYS A 73 -8.183 -0.814 18.433 1.00 64.05 N ATOM 343 CA LYS A 73 -7.206 -0.065 19.173 1.00 53.43 C ATOM 344 C LYS A 73 -7.768 0.442 20.497 1.00 52.33 C ATOM 345 O LYS A 73 -7.110 1.172 21.230 1.00 23.42 O ATOM 346 CB LYS A 73 -6.626 1.045 18.330 1.00 23.24 C ATOM 347 CG LYS A 73 -5.801 0.495 17.189 1.00 32.21 C ATOM 348 CD LYS A 73 -5.148 1.578 16.382 1.00 54.04 C ATOM 349 CE LYS A 73 -4.114 2.381 17.177 1.00 12.45 C ATOM 350 NZ LYS A 73 -3.032 1.526 17.725 1.00 41.02 N1+ ATOM 0 H LYS A 73 -8.838 -0.244 17.898 1.00 64.05 H new ATOM 0 HA LYS A 73 -6.387 -0.738 19.426 1.00 53.43 H new ATOM 0 HB2 LYS A 73 -7.432 1.663 17.934 1.00 23.24 H new ATOM 0 HB3 LYS A 73 -6.006 1.691 18.952 1.00 23.24 H new ATOM 0 HG2 LYS A 73 -5.035 -0.171 17.586 1.00 32.21 H new ATOM 0 HG3 LYS A 73 -6.438 -0.105 16.539 1.00 32.21 H new ATOM 0 HD2 LYS A 73 -4.663 1.133 15.513 1.00 54.04 H new ATOM 0 HD3 LYS A 73 -5.915 2.256 16.007 1.00 54.04 H new ATOM 0 HE2 LYS A 73 -3.678 3.145 16.533 1.00 12.45 H new ATOM 0 HE3 LYS A 73 -4.613 2.900 17.995 1.00 12.45 H new ATOM 0 HZ1 LYS A 73 -2.274 2.127 18.106 1.00 41.02 H new ATOM 0 HZ2 LYS A 73 -3.414 0.927 18.485 1.00 41.02 H new ATOM 0 HZ3 LYS A 73 -2.649 0.923 16.969 1.00 41.02 H new ATOM 364 N GLY A 74 -9.001 0.053 20.786 1.00 25.51 N ATOM 365 CA GLY A 74 -9.609 0.364 22.060 1.00 5.25 C ATOM 366 C GLY A 74 -10.116 1.785 22.184 1.00 44.13 C ATOM 367 O GLY A 74 -10.134 2.343 23.281 1.00 22.32 O ATOM 0 H GLY A 74 -9.596 -0.479 20.151 1.00 25.51 H new ATOM 0 HA2 GLY A 74 -10.440 -0.321 22.228 1.00 5.25 H new ATOM 0 HA3 GLY A 74 -8.881 0.181 22.850 1.00 5.25 H new ATOM 371 N LEU A 75 -10.503 2.393 21.084 1.00 22.32 N ATOM 372 CA LEU A 75 -11.079 3.729 21.155 1.00 13.55 C ATOM 373 C LEU A 75 -12.576 3.629 21.243 1.00 61.14 C ATOM 374 O LEU A 75 -13.230 4.380 21.975 1.00 51.22 O ATOM 375 CB LEU A 75 -10.676 4.635 19.985 1.00 30.20 C ATOM 376 CG LEU A 75 -9.216 5.080 19.928 1.00 12.15 C ATOM 377 CD1 LEU A 75 -8.304 3.988 19.413 1.00 73.23 C ATOM 378 CD2 LEU A 75 -9.082 6.344 19.114 1.00 42.54 C ATOM 0 H LEU A 75 -10.434 1.999 20.146 1.00 22.32 H new ATOM 0 HA LEU A 75 -10.676 4.198 22.053 1.00 13.55 H new ATOM 0 HB2 LEU A 75 -10.908 4.114 19.056 1.00 30.20 H new ATOM 0 HB3 LEU A 75 -11.302 5.527 20.015 1.00 30.20 H new ATOM 0 HG LEU A 75 -8.896 5.293 20.948 1.00 12.15 H new ATOM 0 HD11 LEU A 75 -7.277 4.352 19.391 1.00 73.23 H new ATOM 0 HD12 LEU A 75 -8.367 3.121 20.070 1.00 73.23 H new ATOM 0 HD13 LEU A 75 -8.610 3.703 18.406 1.00 73.23 H new ATOM 0 HD21 LEU A 75 -8.036 6.648 19.083 1.00 42.54 H new ATOM 0 HD22 LEU A 75 -9.437 6.163 18.100 1.00 42.54 H new ATOM 0 HD23 LEU A 75 -9.676 7.136 19.571 1.00 42.54 H new ATOM 390 N PHE A 76 -13.114 2.716 20.493 1.00 32.32 N ATOM 391 CA PHE A 76 -14.521 2.425 20.544 1.00 24.53 C ATOM 392 C PHE A 76 -14.713 1.153 21.340 1.00 44.44 C ATOM 393 O PHE A 76 -14.539 0.057 20.819 1.00 72.01 O ATOM 394 CB PHE A 76 -15.122 2.268 19.143 1.00 50.23 C ATOM 395 CG PHE A 76 -15.145 3.514 18.312 1.00 63.43 C ATOM 396 CD1 PHE A 76 -16.169 4.430 18.454 1.00 35.44 C ATOM 397 CD2 PHE A 76 -14.158 3.763 17.383 1.00 53.21 C ATOM 398 CE1 PHE A 76 -16.201 5.571 17.687 1.00 32.11 C ATOM 399 CE2 PHE A 76 -14.187 4.907 16.611 1.00 2.33 C ATOM 400 CZ PHE A 76 -15.211 5.808 16.762 1.00 73.30 C ATOM 0 H PHE A 76 -12.592 2.148 19.826 1.00 32.32 H new ATOM 0 HA PHE A 76 -15.038 3.258 21.020 1.00 24.53 H new ATOM 0 HB2 PHE A 76 -14.558 1.504 18.607 1.00 50.23 H new ATOM 0 HB3 PHE A 76 -16.143 1.899 19.243 1.00 50.23 H new ATOM 0 HD1 PHE A 76 -16.953 4.248 19.175 1.00 35.44 H new ATOM 0 HD2 PHE A 76 -13.352 3.055 17.257 1.00 53.21 H new ATOM 0 HE1 PHE A 76 -17.005 6.282 17.811 1.00 32.11 H new ATOM 0 HE2 PHE A 76 -13.405 5.093 15.889 1.00 2.33 H new ATOM 0 HZ PHE A 76 -15.239 6.701 16.156 1.00 73.30 H new HETATM 410 N NH2 A 77 -14.991 1.291 22.598 1.00 3.44 N TER 413 NH2 A 77