USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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 -178:sc= -3.01! (180deg=-3.11!) USER MOD Single : A 54 THR OG1 : rot -170:sc= 0.287 USER MOD Single : A 56 SER OG : rot 180:sc= 0.0218 USER MOD Single : A 60 ASN : amide:sc= 0.953 K(o=0.95,f=-0.033) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -3.87! C(o=-3.9!,f=-1.7!) USER MOD Single : A 67 GLN : amide:sc= -0.0978 X(o=-0.098,f=0) USER MOD Single : A 70 MET CE :methyl 141:sc= -1.44 (180deg=-4.07!) USER MOD Single : A 71 LYS NZ :NH3+ 154:sc= 1.22 (180deg=1.11) USER MOD Single : A 73 LYS NZ :NH3+ 160:sc= -0.109 (180deg=-0.49) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.165 0.841 5.416 1.00 24.23 C HETATM 2 O ACE A 52 -0.801 1.245 4.437 1.00 35.55 O HETATM 3 CH3 ACE A 52 0.802 -0.299 5.292 1.00 74.12 C HETATM 0 H1 ACE A 52 1.799 0.037 5.575 1.00 74.12 H new HETATM 0 H2 ACE A 52 0.493 -1.111 5.950 1.00 74.12 H new HETATM 0 H3 ACE A 52 0.817 -0.653 4.261 1.00 74.12 H new ATOM 7 N MET A 53 -0.283 1.382 6.608 1.00 33.23 N ATOM 8 CA MET A 53 -1.200 2.465 6.860 1.00 24.11 C ATOM 9 C MET A 53 -0.565 3.535 7.719 1.00 33.42 C ATOM 10 O MET A 53 0.125 3.242 8.701 1.00 42.31 O ATOM 11 CB MET A 53 -2.501 1.946 7.509 1.00 21.24 C ATOM 12 CG MET A 53 -3.444 3.044 8.008 1.00 14.21 C ATOM 13 SD MET A 53 -5.026 2.420 8.592 1.00 33.44 S ATOM 14 CE MET A 53 -5.721 1.865 7.041 1.00 64.13 C ATOM 0 H MET A 53 0.252 1.084 7.424 1.00 33.23 H new ATOM 0 HA MET A 53 -1.452 2.914 5.899 1.00 24.11 H new ATOM 0 HB2 MET A 53 -3.033 1.330 6.784 1.00 21.24 H new ATOM 0 HB3 MET A 53 -2.241 1.299 8.347 1.00 21.24 H new ATOM 0 HG2 MET A 53 -2.957 3.590 8.816 1.00 14.21 H new ATOM 0 HG3 MET A 53 -3.619 3.756 7.201 1.00 14.21 H new ATOM 0 HE1 MET A 53 -6.726 1.477 7.210 1.00 64.13 H new ATOM 0 HE2 MET A 53 -5.768 2.701 6.343 1.00 64.13 H new ATOM 0 HE3 MET A 53 -5.094 1.078 6.622 1.00 64.13 H new ATOM 24 N THR A 54 -0.736 4.746 7.305 1.00 10.55 N ATOM 25 CA THR A 54 -0.335 5.891 8.056 1.00 12.42 C ATOM 26 C THR A 54 -1.598 6.550 8.574 1.00 44.23 C ATOM 27 O THR A 54 -2.713 6.164 8.160 1.00 22.25 O ATOM 28 CB THR A 54 0.391 6.876 7.135 1.00 3.24 C ATOM 29 OG1 THR A 54 -0.409 7.069 5.944 1.00 11.03 O ATOM 30 CG2 THR A 54 1.772 6.360 6.760 1.00 44.04 C ATOM 0 H THR A 54 -1.170 4.974 6.411 1.00 10.55 H new ATOM 0 HA THR A 54 0.329 5.605 8.872 1.00 12.42 H new ATOM 0 HB THR A 54 0.524 7.824 7.657 1.00 3.24 H new ATOM 0 HG1 THR A 54 0.109 7.568 5.279 1.00 11.03 H new ATOM 0 HG21 THR A 54 2.264 7.080 6.106 1.00 44.04 H new ATOM 0 HG22 THR A 54 2.367 6.224 7.663 1.00 44.04 H new ATOM 0 HG23 THR A 54 1.676 5.406 6.242 1.00 44.04 H new ATOM 38 N ARG A 55 -1.462 7.538 9.437 1.00 53.13 N ATOM 39 CA ARG A 55 -2.622 8.280 9.922 1.00 24.00 C ATOM 40 C ARG A 55 -3.294 8.972 8.739 1.00 23.24 C ATOM 41 O ARG A 55 -4.511 9.146 8.705 1.00 14.14 O ATOM 42 CB ARG A 55 -2.225 9.313 10.984 1.00 4.03 C ATOM 43 CG ARG A 55 -1.443 8.736 12.153 1.00 22.35 C ATOM 44 CD ARG A 55 -2.201 7.626 12.867 1.00 22.21 C ATOM 45 NE ARG A 55 -1.373 7.011 13.906 1.00 53.01 N ATOM 46 CZ ARG A 55 -1.620 5.853 14.536 1.00 14.42 C ATOM 47 NH1 ARG A 55 -2.717 5.136 14.258 1.00 23.24 N1+ ATOM 48 NH2 ARG A 55 -0.747 5.411 15.427 1.00 3.01 N ATOM 0 H ARG A 55 -0.568 7.848 9.818 1.00 53.13 H new ATOM 0 HA ARG A 55 -3.315 7.581 10.391 1.00 24.00 H new ATOM 0 HB2 ARG A 55 -1.628 10.092 10.511 1.00 4.03 H new ATOM 0 HB3 ARG A 55 -3.128 9.791 11.365 1.00 4.03 H new ATOM 0 HG2 ARG A 55 -0.490 8.348 11.793 1.00 22.35 H new ATOM 0 HG3 ARG A 55 -1.216 9.532 12.863 1.00 22.35 H new ATOM 0 HD2 ARG A 55 -3.110 8.030 13.313 1.00 22.21 H new ATOM 0 HD3 ARG A 55 -2.509 6.869 12.146 1.00 22.21 H new ATOM 0 HE ARG A 55 -0.527 7.512 14.177 1.00 53.01 H new ATOM 0 HH11 ARG A 55 -3.380 5.469 13.558 1.00 23.24 H new ATOM 0 HH12 ARG A 55 -2.889 4.257 14.747 1.00 23.24 H new ATOM 0 HH21 ARG A 55 0.097 5.949 15.625 1.00 3.01 H new ATOM 0 HH22 ARG A 55 -0.918 4.532 15.916 1.00 3.01 H new ATOM 62 N SER A 56 -2.484 9.335 7.757 1.00 23.32 N ATOM 63 CA SER A 56 -2.945 9.944 6.532 1.00 32.25 C ATOM 64 C SER A 56 -3.871 8.981 5.779 1.00 24.41 C ATOM 65 O SER A 56 -5.000 9.333 5.437 1.00 33.42 O ATOM 66 CB SER A 56 -1.737 10.261 5.682 1.00 40.42 C ATOM 67 OG SER A 56 -0.757 10.916 6.468 1.00 41.51 O ATOM 0 H SER A 56 -1.472 9.210 7.795 1.00 23.32 H new ATOM 0 HA SER A 56 -3.503 10.854 6.754 1.00 32.25 H new ATOM 0 HB2 SER A 56 -1.326 9.343 5.261 1.00 40.42 H new ATOM 0 HB3 SER A 56 -2.027 10.894 4.843 1.00 40.42 H new ATOM 0 HG SER A 56 0.025 11.118 5.914 1.00 41.51 H new ATOM 73 N ALA A 57 -3.403 7.750 5.567 1.00 52.22 N ATOM 74 CA ALA A 57 -4.189 6.737 4.859 1.00 51.15 C ATOM 75 C ALA A 57 -5.482 6.440 5.611 1.00 34.34 C ATOM 76 O ALA A 57 -6.549 6.263 5.009 1.00 3.33 O ATOM 77 CB ALA A 57 -3.378 5.467 4.674 1.00 52.34 C ATOM 0 H ALA A 57 -2.485 7.430 5.875 1.00 52.22 H new ATOM 0 HA ALA A 57 -4.446 7.128 3.875 1.00 51.15 H new ATOM 0 HB1 ALA A 57 -3.978 4.726 4.146 1.00 52.34 H new ATOM 0 HB2 ALA A 57 -2.482 5.689 4.094 1.00 52.34 H new ATOM 0 HB3 ALA A 57 -3.091 5.074 5.649 1.00 52.34 H new ATOM 83 N PHE A 58 -5.373 6.433 6.927 1.00 4.24 N ATOM 84 CA PHE A 58 -6.496 6.208 7.823 1.00 4.23 C ATOM 85 C PHE A 58 -7.544 7.295 7.689 1.00 2.02 C ATOM 86 O PHE A 58 -8.717 6.999 7.633 1.00 44.00 O ATOM 87 CB PHE A 58 -6.006 6.087 9.272 1.00 42.35 C ATOM 88 CG PHE A 58 -7.082 6.108 10.335 1.00 55.02 C ATOM 89 CD1 PHE A 58 -7.696 4.938 10.771 1.00 34.45 C ATOM 90 CD2 PHE A 58 -7.478 7.311 10.894 1.00 74.24 C ATOM 91 CE1 PHE A 58 -8.680 4.983 11.741 1.00 74.04 C ATOM 92 CE2 PHE A 58 -8.452 7.359 11.852 1.00 43.34 C ATOM 93 CZ PHE A 58 -9.056 6.198 12.278 1.00 34.43 C ATOM 0 H PHE A 58 -4.489 6.586 7.412 1.00 4.24 H new ATOM 0 HA PHE A 58 -6.970 5.269 7.539 1.00 4.23 H new ATOM 0 HB2 PHE A 58 -5.444 5.158 9.369 1.00 42.35 H new ATOM 0 HB3 PHE A 58 -5.310 6.903 9.470 1.00 42.35 H new ATOM 0 HD1 PHE A 58 -7.402 3.988 10.349 1.00 34.45 H new ATOM 0 HD2 PHE A 58 -7.009 8.228 10.568 1.00 74.24 H new ATOM 0 HE1 PHE A 58 -9.152 4.072 12.077 1.00 74.04 H new ATOM 0 HE2 PHE A 58 -8.748 8.308 12.275 1.00 43.34 H new ATOM 0 HZ PHE A 58 -9.826 6.238 13.034 1.00 34.43 H new ATOM 103 N ALA A 59 -7.118 8.536 7.596 1.00 51.03 N ATOM 104 CA ALA A 59 -8.052 9.666 7.497 1.00 4.54 C ATOM 105 C ALA A 59 -8.859 9.616 6.192 1.00 72.52 C ATOM 106 O ALA A 59 -9.912 10.246 6.063 1.00 54.31 O ATOM 107 CB ALA A 59 -7.308 10.986 7.610 1.00 55.51 C ATOM 0 H ALA A 59 -6.133 8.801 7.586 1.00 51.03 H new ATOM 0 HA ALA A 59 -8.754 9.587 8.327 1.00 4.54 H new ATOM 0 HB1 ALA A 59 -8.017 11.811 7.534 1.00 55.51 H new ATOM 0 HB2 ALA A 59 -6.796 11.034 8.571 1.00 55.51 H new ATOM 0 HB3 ALA A 59 -6.576 11.061 6.805 1.00 55.51 H new ATOM 113 N ASN A 60 -8.365 8.850 5.241 1.00 71.45 N ATOM 114 CA ASN A 60 -9.017 8.695 3.955 1.00 31.14 C ATOM 115 C ASN A 60 -9.955 7.505 3.939 1.00 11.15 C ATOM 116 O ASN A 60 -10.642 7.263 2.951 1.00 32.40 O ATOM 117 CB ASN A 60 -7.998 8.581 2.815 1.00 40.42 C ATOM 118 CG ASN A 60 -7.311 9.891 2.497 1.00 52.24 C ATOM 119 OD1 ASN A 60 -7.799 10.666 1.694 1.00 55.24 O ATOM 120 ND2 ASN A 60 -6.192 10.159 3.108 1.00 61.25 N ATOM 0 H ASN A 60 -7.501 8.317 5.337 1.00 71.45 H new ATOM 0 HA ASN A 60 -9.610 9.596 3.796 1.00 31.14 H new ATOM 0 HB2 ASN A 60 -7.246 7.839 3.082 1.00 40.42 H new ATOM 0 HB3 ASN A 60 -8.503 8.216 1.920 1.00 40.42 H new ATOM 0 HD21 ASN A 60 -5.704 11.034 2.918 1.00 61.25 H new ATOM 0 HD22 ASN A 60 -5.804 9.493 3.776 1.00 61.25 H new ATOM 127 N LEU A 61 -9.977 6.746 5.017 1.00 13.51 N ATOM 128 CA LEU A 61 -10.875 5.604 5.116 1.00 24.33 C ATOM 129 C LEU A 61 -12.314 6.062 5.359 1.00 51.43 C ATOM 130 O LEU A 61 -12.540 7.169 5.871 1.00 23.53 O ATOM 131 CB LEU A 61 -10.446 4.721 6.261 1.00 53.40 C ATOM 132 CG LEU A 61 -9.016 4.249 6.231 1.00 2.53 C ATOM 133 CD1 LEU A 61 -8.737 3.460 7.458 1.00 34.24 C ATOM 134 CD2 LEU A 61 -8.734 3.430 4.998 1.00 72.21 C ATOM 0 H LEU A 61 -9.387 6.896 5.836 1.00 13.51 H new ATOM 0 HA LEU A 61 -10.831 5.053 4.176 1.00 24.33 H new ATOM 0 HB2 LEU A 61 -10.609 5.263 7.193 1.00 53.40 H new ATOM 0 HB3 LEU A 61 -11.096 3.846 6.283 1.00 53.40 H new ATOM 0 HG LEU A 61 -8.360 5.119 6.199 1.00 2.53 H new ATOM 0 HD11 LEU A 61 -7.703 3.116 7.442 1.00 34.24 H new ATOM 0 HD12 LEU A 61 -8.898 4.085 8.337 1.00 34.24 H new ATOM 0 HD13 LEU A 61 -9.405 2.600 7.497 1.00 34.24 H new ATOM 0 HD21 LEU A 61 -7.694 3.105 5.007 1.00 72.21 H new ATOM 0 HD22 LEU A 61 -9.387 2.557 4.984 1.00 72.21 H new ATOM 0 HD23 LEU A 61 -8.917 4.035 4.110 1.00 72.21 H new ATOM 146 N PRO A 62 -13.304 5.229 4.976 1.00 12.23 N ATOM 147 CA PRO A 62 -14.718 5.516 5.233 1.00 43.21 C ATOM 148 C PRO A 62 -15.012 5.530 6.738 1.00 53.21 C ATOM 149 O PRO A 62 -14.259 4.935 7.525 1.00 75.12 O ATOM 150 CB PRO A 62 -15.462 4.366 4.545 1.00 4.21 C ATOM 151 CG PRO A 62 -14.447 3.297 4.324 1.00 51.23 C ATOM 152 CD PRO A 62 -13.110 3.962 4.252 1.00 1.31 C ATOM 0 HA PRO A 62 -15.019 6.495 4.860 1.00 43.21 H new ATOM 0 HB2 PRO A 62 -16.282 4.004 5.166 1.00 4.21 H new ATOM 0 HB3 PRO A 62 -15.898 4.692 3.601 1.00 4.21 H new ATOM 0 HG2 PRO A 62 -14.471 2.570 5.136 1.00 51.23 H new ATOM 0 HG3 PRO A 62 -14.656 2.753 3.403 1.00 51.23 H new ATOM 0 HD2 PRO A 62 -12.335 3.352 4.716 1.00 1.31 H new ATOM 0 HD3 PRO A 62 -12.805 4.135 3.220 1.00 1.31 H new ATOM 160 N LEU A 63 -16.105 6.180 7.131 1.00 45.20 N ATOM 161 CA LEU A 63 -16.480 6.359 8.543 1.00 33.44 C ATOM 162 C LEU A 63 -16.569 5.046 9.286 1.00 11.04 C ATOM 163 O LEU A 63 -16.125 4.946 10.433 1.00 53.31 O ATOM 164 CB LEU A 63 -17.808 7.075 8.655 1.00 60.10 C ATOM 165 CG LEU A 63 -18.238 7.493 10.069 1.00 10.31 C ATOM 166 CD1 LEU A 63 -17.252 8.487 10.671 1.00 30.20 C ATOM 167 CD2 LEU A 63 -19.638 8.070 10.050 1.00 31.45 C ATOM 0 H LEU A 63 -16.765 6.603 6.478 1.00 45.20 H new ATOM 0 HA LEU A 63 -15.691 6.957 8.998 1.00 33.44 H new ATOM 0 HB2 LEU A 63 -17.769 7.968 8.031 1.00 60.10 H new ATOM 0 HB3 LEU A 63 -18.581 6.429 8.239 1.00 60.10 H new ATOM 0 HG LEU A 63 -18.241 6.603 10.698 1.00 10.31 H new ATOM 0 HD11 LEU A 63 -17.581 8.765 11.672 1.00 30.20 H new ATOM 0 HD12 LEU A 63 -16.264 8.030 10.728 1.00 30.20 H new ATOM 0 HD13 LEU A 63 -17.204 9.377 10.044 1.00 30.20 H new ATOM 0 HD21 LEU A 63 -19.926 8.360 11.060 1.00 31.45 H new ATOM 0 HD22 LEU A 63 -19.662 8.945 9.400 1.00 31.45 H new ATOM 0 HD23 LEU A 63 -20.335 7.321 9.676 1.00 31.45 H new ATOM 179 N TRP A 64 -17.139 4.038 8.645 1.00 72.40 N ATOM 180 CA TRP A 64 -17.247 2.738 9.265 1.00 62.43 C ATOM 181 C TRP A 64 -15.870 2.186 9.573 1.00 54.35 C ATOM 182 O TRP A 64 -15.658 1.619 10.619 1.00 72.13 O ATOM 183 CB TRP A 64 -18.077 1.743 8.425 1.00 4.32 C ATOM 184 CG TRP A 64 -17.464 1.312 7.130 1.00 21.32 C ATOM 185 CD1 TRP A 64 -17.661 1.858 5.905 1.00 62.31 C ATOM 186 CD2 TRP A 64 -16.557 0.217 6.943 1.00 71.43 C ATOM 187 NE1 TRP A 64 -16.927 1.175 4.971 1.00 51.22 N ATOM 188 CE2 TRP A 64 -16.250 0.160 5.582 1.00 64.10 C ATOM 189 CE3 TRP A 64 -15.978 -0.712 7.807 1.00 74.55 C ATOM 190 CZ2 TRP A 64 -15.390 -0.798 5.049 1.00 30.30 C ATOM 191 CZ3 TRP A 64 -15.122 -1.659 7.287 1.00 35.24 C ATOM 192 CH2 TRP A 64 -14.837 -1.700 5.918 1.00 42.53 C ATOM 0 H TRP A 64 -17.529 4.099 7.704 1.00 72.40 H new ATOM 0 HA TRP A 64 -17.789 2.870 10.201 1.00 62.43 H new ATOM 0 HB2 TRP A 64 -18.265 0.855 9.029 1.00 4.32 H new ATOM 0 HB3 TRP A 64 -19.046 2.195 8.214 1.00 4.32 H new ATOM 0 HD1 TRP A 64 -18.300 2.703 5.697 1.00 62.31 H new ATOM 0 HE1 TRP A 64 -16.892 1.391 3.975 1.00 51.22 H new ATOM 0 HE3 TRP A 64 -16.196 -0.690 8.864 1.00 74.55 H new ATOM 0 HZ2 TRP A 64 -15.168 -0.828 3.992 1.00 30.30 H new ATOM 0 HZ3 TRP A 64 -14.664 -2.381 7.947 1.00 35.24 H new ATOM 0 HH2 TRP A 64 -14.168 -2.458 5.539 1.00 42.53 H new ATOM 203 N LYS A 65 -14.909 2.452 8.688 1.00 2.21 N ATOM 204 CA LYS A 65 -13.554 1.961 8.870 1.00 20.44 C ATOM 205 C LYS A 65 -12.883 2.643 10.010 1.00 33.41 C ATOM 206 O LYS A 65 -12.099 2.055 10.706 1.00 31.15 O ATOM 207 CB LYS A 65 -12.687 2.090 7.618 1.00 13.14 C ATOM 208 CG LYS A 65 -12.702 0.883 6.735 1.00 51.30 C ATOM 209 CD LYS A 65 -11.388 0.751 5.996 1.00 10.22 C ATOM 210 CE LYS A 65 -11.240 -0.622 5.385 1.00 51.22 C ATOM 211 NZ LYS A 65 -9.920 -0.800 4.750 1.00 0.44 N1+ ATOM 0 H LYS A 65 -15.049 3.004 7.842 1.00 2.21 H new ATOM 0 HA LYS A 65 -13.657 0.898 9.086 1.00 20.44 H new ATOM 0 HB2 LYS A 65 -13.025 2.952 7.042 1.00 13.14 H new ATOM 0 HB3 LYS A 65 -11.660 2.292 7.920 1.00 13.14 H new ATOM 0 HG2 LYS A 65 -12.881 -0.010 7.333 1.00 51.30 H new ATOM 0 HG3 LYS A 65 -13.522 0.958 6.021 1.00 51.30 H new ATOM 0 HD2 LYS A 65 -11.330 1.508 5.214 1.00 10.22 H new ATOM 0 HD3 LYS A 65 -10.562 0.938 6.682 1.00 10.22 H new ATOM 0 HE2 LYS A 65 -11.377 -1.380 6.156 1.00 51.22 H new ATOM 0 HE3 LYS A 65 -12.024 -0.776 4.643 1.00 51.22 H new ATOM 0 HZ1 LYS A 65 -9.857 -1.755 4.342 1.00 0.44 H new ATOM 0 HZ2 LYS A 65 -9.799 -0.093 3.997 1.00 0.44 H new ATOM 0 HZ3 LYS A 65 -9.173 -0.678 5.463 1.00 0.44 H new ATOM 225 N GLN A 66 -13.216 3.880 10.205 1.00 22.12 N ATOM 226 CA GLN A 66 -12.638 4.669 11.271 1.00 21.42 C ATOM 227 C GLN A 66 -13.034 4.086 12.595 1.00 50.41 C ATOM 228 O GLN A 66 -12.212 3.887 13.472 1.00 42.43 O ATOM 229 CB GLN A 66 -13.122 6.100 11.156 1.00 15.52 C ATOM 230 CG GLN A 66 -12.829 6.682 9.799 1.00 11.53 C ATOM 231 CD GLN A 66 -11.355 6.871 9.566 1.00 52.24 C ATOM 232 OE1 GLN A 66 -10.834 7.953 9.798 1.00 74.23 O ATOM 233 NE2 GLN A 66 -10.644 5.802 9.279 1.00 51.43 N ATOM 0 H GLN A 66 -13.897 4.381 9.634 1.00 22.12 H new ATOM 0 HA GLN A 66 -11.551 4.657 11.194 1.00 21.42 H new ATOM 0 HB2 GLN A 66 -14.195 6.137 11.343 1.00 15.52 H new ATOM 0 HB3 GLN A 66 -12.643 6.708 11.923 1.00 15.52 H new ATOM 0 HG2 GLN A 66 -13.235 6.026 9.029 1.00 11.53 H new ATOM 0 HG3 GLN A 66 -13.336 7.642 9.700 1.00 11.53 H new ATOM 0 HE21 GLN A 66 -11.110 4.915 9.091 1.00 51.43 H new ATOM 0 HE22 GLN A 66 -9.626 5.860 9.245 1.00 51.43 H new ATOM 242 N GLN A 67 -14.270 3.713 12.679 1.00 4.35 N ATOM 243 CA GLN A 67 -14.814 3.188 13.892 1.00 2.41 C ATOM 244 C GLN A 67 -14.376 1.765 14.075 1.00 2.51 C ATOM 245 O GLN A 67 -13.947 1.379 15.150 1.00 15.13 O ATOM 246 CB GLN A 67 -16.317 3.280 13.863 1.00 63.44 C ATOM 247 CG GLN A 67 -16.794 4.688 13.608 1.00 44.11 C ATOM 248 CD GLN A 67 -18.289 4.827 13.597 1.00 31.32 C ATOM 249 OE1 GLN A 67 -18.912 5.050 14.631 1.00 14.34 O ATOM 250 NE2 GLN A 67 -18.863 4.748 12.440 1.00 43.10 N ATOM 0 H GLN A 67 -14.934 3.764 11.906 1.00 4.35 H new ATOM 0 HA GLN A 67 -14.447 3.775 14.734 1.00 2.41 H new ATOM 0 HB2 GLN A 67 -16.705 2.620 13.087 1.00 63.44 H new ATOM 0 HB3 GLN A 67 -16.720 2.928 14.813 1.00 63.44 H new ATOM 0 HG2 GLN A 67 -16.383 5.346 14.374 1.00 44.11 H new ATOM 0 HG3 GLN A 67 -16.399 5.028 12.650 1.00 44.11 H new ATOM 0 HE21 GLN A 67 -18.306 4.561 11.606 1.00 43.10 H new ATOM 0 HE22 GLN A 67 -19.872 4.873 12.362 1.00 43.10 H new ATOM 259 N ALA A 68 -14.420 1.015 13.005 1.00 61.44 N ATOM 260 CA ALA A 68 -14.063 -0.379 13.009 1.00 35.24 C ATOM 261 C ALA A 68 -12.608 -0.580 13.388 1.00 3.43 C ATOM 262 O ALA A 68 -12.273 -1.483 14.162 1.00 14.23 O ATOM 263 CB ALA A 68 -14.337 -0.978 11.645 1.00 64.11 C ATOM 0 H ALA A 68 -14.710 1.362 12.091 1.00 61.44 H new ATOM 0 HA ALA A 68 -14.671 -0.885 13.759 1.00 35.24 H new ATOM 0 HB1 ALA A 68 -14.066 -2.034 11.650 1.00 64.11 H new ATOM 0 HB2 ALA A 68 -15.396 -0.876 11.409 1.00 64.11 H new ATOM 0 HB3 ALA A 68 -13.746 -0.455 10.893 1.00 64.11 H new ATOM 269 N LEU A 69 -11.762 0.281 12.897 1.00 14.43 N ATOM 270 CA LEU A 69 -10.347 0.149 13.116 1.00 22.05 C ATOM 271 C LEU A 69 -9.954 0.656 14.475 1.00 73.22 C ATOM 272 O LEU A 69 -9.227 -0.012 15.212 1.00 43.22 O ATOM 273 CB LEU A 69 -9.569 0.843 12.012 1.00 65.25 C ATOM 274 CG LEU A 69 -9.686 0.203 10.631 1.00 12.41 C ATOM 275 CD1 LEU A 69 -8.897 0.992 9.642 1.00 61.43 C ATOM 276 CD2 LEU A 69 -9.205 -1.230 10.671 1.00 34.23 C ATOM 0 H LEU A 69 -12.030 1.090 12.337 1.00 14.43 H new ATOM 0 HA LEU A 69 -10.096 -0.911 13.086 1.00 22.05 H new ATOM 0 HB2 LEU A 69 -9.908 1.877 11.945 1.00 65.25 H new ATOM 0 HB3 LEU A 69 -8.516 0.871 12.294 1.00 65.25 H new ATOM 0 HG LEU A 69 -10.733 0.202 10.328 1.00 12.41 H new ATOM 0 HD11 LEU A 69 -8.983 0.532 8.658 1.00 61.43 H new ATOM 0 HD12 LEU A 69 -9.281 2.011 9.601 1.00 61.43 H new ATOM 0 HD13 LEU A 69 -7.850 1.010 9.944 1.00 61.43 H new ATOM 0 HD21 LEU A 69 -9.295 -1.672 9.679 1.00 34.23 H new ATOM 0 HD22 LEU A 69 -8.162 -1.255 10.986 1.00 34.23 H new ATOM 0 HD23 LEU A 69 -9.811 -1.798 11.377 1.00 34.23 H new ATOM 288 N MET A 70 -10.456 1.816 14.835 1.00 15.33 N ATOM 289 CA MET A 70 -10.164 2.368 16.143 1.00 30.43 C ATOM 290 C MET A 70 -10.797 1.541 17.259 1.00 5.44 C ATOM 291 O MET A 70 -10.279 1.507 18.378 1.00 54.12 O ATOM 292 CB MET A 70 -10.608 3.803 16.233 1.00 44.12 C ATOM 293 CG MET A 70 -9.950 4.742 15.234 1.00 20.14 C ATOM 294 SD MET A 70 -8.241 5.232 15.614 1.00 23.13 S ATOM 295 CE MET A 70 -7.305 3.739 15.259 1.00 30.00 C ATOM 0 H MET A 70 -11.062 2.391 14.250 1.00 15.33 H new ATOM 0 HA MET A 70 -9.083 2.331 16.275 1.00 30.43 H new ATOM 0 HB2 MET A 70 -11.688 3.843 16.090 1.00 44.12 H new ATOM 0 HB3 MET A 70 -10.406 4.168 17.240 1.00 44.12 H new ATOM 0 HG2 MET A 70 -9.962 4.265 14.254 1.00 20.14 H new ATOM 0 HG3 MET A 70 -10.558 5.644 15.157 1.00 20.14 H new ATOM 0 HE1 MET A 70 -6.361 4.006 14.784 1.00 30.00 H new ATOM 0 HE2 MET A 70 -7.105 3.205 16.188 1.00 30.00 H new ATOM 0 HE3 MET A 70 -7.880 3.099 14.590 1.00 30.00 H new ATOM 305 N LYS A 71 -11.912 0.863 16.980 1.00 42.45 N ATOM 306 CA LYS A 71 -12.524 0.021 17.997 1.00 22.05 C ATOM 307 C LYS A 71 -11.639 -1.197 18.254 1.00 11.22 C ATOM 308 O LYS A 71 -11.538 -1.654 19.383 1.00 54.54 O ATOM 309 CB LYS A 71 -14.023 -0.327 17.669 1.00 75.35 C ATOM 310 CG LYS A 71 -14.375 -1.698 17.051 1.00 71.11 C ATOM 311 CD LYS A 71 -14.441 -2.795 18.121 1.00 72.24 C ATOM 312 CE LYS A 71 -15.117 -4.071 17.623 1.00 61.50 C ATOM 313 NZ LYS A 71 -14.411 -4.711 16.499 1.00 3.13 N1+ ATOM 0 H LYS A 71 -12.395 0.881 16.082 1.00 42.45 H new ATOM 0 HA LYS A 71 -12.584 0.578 18.932 1.00 22.05 H new ATOM 0 HB2 LYS A 71 -14.589 -0.233 18.596 1.00 75.35 H new ATOM 0 HB3 LYS A 71 -14.394 0.441 16.990 1.00 75.35 H new ATOM 0 HG2 LYS A 71 -15.334 -1.631 16.537 1.00 71.11 H new ATOM 0 HG3 LYS A 71 -13.629 -1.963 16.302 1.00 71.11 H new ATOM 0 HD2 LYS A 71 -13.431 -3.032 18.454 1.00 72.24 H new ATOM 0 HD3 LYS A 71 -14.983 -2.418 18.988 1.00 72.24 H new ATOM 0 HE2 LYS A 71 -15.189 -4.780 18.448 1.00 61.50 H new ATOM 0 HE3 LYS A 71 -16.136 -3.836 17.315 1.00 61.50 H new ATOM 0 HZ1 LYS A 71 -14.622 -5.729 16.491 1.00 3.13 H new ATOM 0 HZ2 LYS A 71 -14.726 -4.286 15.604 1.00 3.13 H new ATOM 0 HZ3 LYS A 71 -13.386 -4.570 16.607 1.00 3.13 H new ATOM 327 N GLU A 72 -10.942 -1.658 17.209 1.00 53.33 N ATOM 328 CA GLU A 72 -9.999 -2.769 17.333 1.00 25.34 C ATOM 329 C GLU A 72 -8.808 -2.382 18.182 1.00 71.41 C ATOM 330 O GLU A 72 -8.224 -3.220 18.868 1.00 23.30 O ATOM 331 CB GLU A 72 -9.523 -3.257 15.967 1.00 14.40 C ATOM 332 CG GLU A 72 -10.566 -4.019 15.191 1.00 10.15 C ATOM 333 CD GLU A 72 -10.972 -5.282 15.899 1.00 12.01 C ATOM 334 OE1 GLU A 72 -11.882 -5.238 16.725 1.00 23.33 O ATOM 335 OE2 GLU A 72 -10.383 -6.340 15.637 1.00 31.12 O1- ATOM 0 H GLU A 72 -11.016 -1.276 16.266 1.00 53.33 H new ATOM 0 HA GLU A 72 -10.531 -3.584 17.823 1.00 25.34 H new ATOM 0 HB2 GLU A 72 -9.202 -2.398 15.378 1.00 14.40 H new ATOM 0 HB3 GLU A 72 -8.649 -3.894 16.104 1.00 14.40 H new ATOM 0 HG2 GLU A 72 -11.442 -3.388 15.041 1.00 10.15 H new ATOM 0 HG3 GLU A 72 -10.177 -4.264 14.203 1.00 10.15 H new ATOM 342 N LYS A 73 -8.441 -1.118 18.144 1.00 41.24 N ATOM 343 CA LYS A 73 -7.336 -0.655 18.934 1.00 60.32 C ATOM 344 C LYS A 73 -7.788 -0.412 20.382 1.00 70.32 C ATOM 345 O LYS A 73 -6.982 -0.392 21.303 1.00 71.31 O ATOM 346 CB LYS A 73 -6.715 0.599 18.332 1.00 60.35 C ATOM 347 CG LYS A 73 -5.426 0.977 19.010 1.00 51.32 C ATOM 348 CD LYS A 73 -4.803 2.211 18.423 1.00 10.23 C ATOM 349 CE LYS A 73 -3.477 2.511 19.103 1.00 2.12 C ATOM 350 NZ LYS A 73 -2.495 1.410 18.911 1.00 51.44 N1+ ATOM 0 H LYS A 73 -8.893 -0.402 17.576 1.00 41.24 H new ATOM 0 HA LYS A 73 -6.567 -1.427 18.938 1.00 60.32 H new ATOM 0 HB2 LYS A 73 -6.531 0.437 17.270 1.00 60.35 H new ATOM 0 HB3 LYS A 73 -7.421 1.426 18.411 1.00 60.35 H new ATOM 0 HG2 LYS A 73 -5.612 1.139 20.072 1.00 51.32 H new ATOM 0 HG3 LYS A 73 -4.723 0.148 18.933 1.00 51.32 H new ATOM 0 HD2 LYS A 73 -4.647 2.073 17.353 1.00 10.23 H new ATOM 0 HD3 LYS A 73 -5.479 3.058 18.540 1.00 10.23 H new ATOM 0 HE2 LYS A 73 -3.066 3.438 18.704 1.00 2.12 H new ATOM 0 HE3 LYS A 73 -3.643 2.668 20.169 1.00 2.12 H new ATOM 0 HZ1 LYS A 73 -1.533 1.769 19.078 1.00 51.44 H new ATOM 0 HZ2 LYS A 73 -2.699 0.642 19.582 1.00 51.44 H new ATOM 0 HZ3 LYS A 73 -2.565 1.048 17.939 1.00 51.44 H new ATOM 364 N GLY A 74 -9.074 -0.251 20.568 1.00 52.20 N ATOM 365 CA GLY A 74 -9.595 -0.084 21.898 1.00 53.54 C ATOM 366 C GLY A 74 -10.058 1.320 22.189 1.00 71.13 C ATOM 367 O GLY A 74 -10.292 1.669 23.342 1.00 12.34 O ATOM 0 H GLY A 74 -9.771 -0.232 19.824 1.00 52.20 H new ATOM 0 HA2 GLY A 74 -10.429 -0.771 22.042 1.00 53.54 H new ATOM 0 HA3 GLY A 74 -8.826 -0.361 22.619 1.00 53.54 H new ATOM 371 N LEU A 75 -10.186 2.139 21.158 1.00 55.31 N ATOM 372 CA LEU A 75 -10.690 3.487 21.352 1.00 12.43 C ATOM 373 C LEU A 75 -12.167 3.442 21.611 1.00 22.53 C ATOM 374 O LEU A 75 -12.637 3.899 22.643 1.00 30.30 O ATOM 375 CB LEU A 75 -10.394 4.424 20.169 1.00 31.24 C ATOM 376 CG LEU A 75 -8.942 4.872 19.981 1.00 11.00 C ATOM 377 CD1 LEU A 75 -8.054 3.761 19.462 1.00 74.05 C ATOM 378 CD2 LEU A 75 -8.886 6.078 19.085 1.00 42.11 C ATOM 0 H LEU A 75 -9.952 1.900 20.194 1.00 55.31 H new ATOM 0 HA LEU A 75 -10.165 3.899 22.214 1.00 12.43 H new ATOM 0 HB2 LEU A 75 -10.716 3.926 19.254 1.00 31.24 H new ATOM 0 HB3 LEU A 75 -11.011 5.315 20.281 1.00 31.24 H new ATOM 0 HG LEU A 75 -8.552 5.142 20.962 1.00 11.00 H new ATOM 0 HD11 LEU A 75 -7.036 4.133 19.347 1.00 74.05 H new ATOM 0 HD12 LEU A 75 -8.060 2.931 20.168 1.00 74.05 H new ATOM 0 HD13 LEU A 75 -8.426 3.418 18.497 1.00 74.05 H new ATOM 0 HD21 LEU A 75 -7.849 6.389 18.958 1.00 42.11 H new ATOM 0 HD22 LEU A 75 -9.312 5.829 18.113 1.00 42.11 H new ATOM 0 HD23 LEU A 75 -9.456 6.891 19.534 1.00 42.11 H new ATOM 390 N PHE A 76 -12.888 2.850 20.690 1.00 75.34 N ATOM 391 CA PHE A 76 -14.315 2.730 20.821 1.00 0.21 C ATOM 392 C PHE A 76 -14.658 1.480 21.640 1.00 23.05 C ATOM 393 O PHE A 76 -14.750 1.538 22.876 1.00 62.24 O ATOM 394 CB PHE A 76 -14.999 2.705 19.442 1.00 5.34 C ATOM 395 CG PHE A 76 -14.781 3.943 18.603 1.00 14.14 C ATOM 396 CD1 PHE A 76 -15.425 5.128 18.909 1.00 1.34 C ATOM 397 CD2 PHE A 76 -13.952 3.914 17.500 1.00 71.34 C ATOM 398 CE1 PHE A 76 -15.246 6.258 18.140 1.00 74.11 C ATOM 399 CE2 PHE A 76 -13.767 5.045 16.726 1.00 74.31 C ATOM 400 CZ PHE A 76 -14.414 6.216 17.046 1.00 32.10 C ATOM 0 H PHE A 76 -12.504 2.442 19.837 1.00 75.34 H new ATOM 0 HA PHE A 76 -14.694 3.604 21.350 1.00 0.21 H new ATOM 0 HB2 PHE A 76 -14.636 1.839 18.888 1.00 5.34 H new ATOM 0 HB3 PHE A 76 -16.070 2.565 19.586 1.00 5.34 H new ATOM 0 HD1 PHE A 76 -16.080 5.169 19.766 1.00 1.34 H new ATOM 0 HD2 PHE A 76 -13.442 2.998 17.239 1.00 71.34 H new ATOM 0 HE1 PHE A 76 -15.758 7.174 18.396 1.00 74.11 H new ATOM 0 HE2 PHE A 76 -13.113 5.009 15.868 1.00 74.31 H new ATOM 0 HZ PHE A 76 -14.269 7.099 16.441 1.00 32.10 H new HETATM 410 N NH2 A 77 -14.808 0.355 20.985 1.00 22.44 N TER 413 NH2 A 77