USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 65 GLN :FLIP amide:sc= -0.39 F(o=-12!,f=-4.7) USER MOD Set 1.2: A 66 GLN : amide:sc= -4.32! C(o=-4.7!,f=-11!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.395 X(o=-0.4,f=-0.0097) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 3.262 3.542 3.823 1.00 1.00 C HETATM 2 O ACE A 50A 4.281 3.440 3.175 1.00 1.00 O HETATM 3 CH3 ACE A 50A 3.313 3.961 5.280 1.00 1.00 C HETATM 0 H1 ACE A 50A 2.744 4.881 5.414 1.00 1.00 H new HETATM 0 H2 ACE A 50A 2.882 3.175 5.900 1.00 1.00 H new HETATM 0 H3 ACE A 50A 4.349 4.129 5.574 1.00 1.00 H new ATOM 7 N TYR A 50 2.076 3.305 3.333 1.00 1.00 N ATOM 8 CA TYR A 50 1.840 2.881 1.910 1.00 1.00 C ATOM 9 C TYR A 50 2.472 1.579 1.418 1.00 1.00 C ATOM 10 O TYR A 50 2.024 1.011 0.442 1.00 1.00 O ATOM 11 CB TYR A 50 2.303 4.018 0.939 1.00 1.00 C ATOM 12 CG TYR A 50 1.426 5.278 1.075 1.00 1.00 C ATOM 13 CD1 TYR A 50 1.751 6.257 1.998 1.00 1.00 C ATOM 14 CD2 TYR A 50 0.305 5.460 0.282 1.00 1.00 C ATOM 15 CE1 TYR A 50 0.972 7.392 2.127 1.00 1.00 C ATOM 16 CE2 TYR A 50 -0.470 6.597 0.415 1.00 1.00 C ATOM 17 CZ TYR A 50 -0.143 7.566 1.336 1.00 1.00 C ATOM 18 OH TYR A 50 -0.931 8.690 1.457 1.00 1.00 O ATOM 0 H TYR A 50 1.220 3.390 3.881 1.00 1.00 H new ATOM 0 HA TYR A 50 0.767 2.687 1.905 1.00 1.00 H new ATOM 0 HB2 TYR A 50 3.342 4.274 1.148 1.00 1.00 H new ATOM 0 HB3 TYR A 50 2.264 3.657 -0.089 1.00 1.00 H new ATOM 0 HD1 TYR A 50 2.622 6.133 2.624 1.00 1.00 H new ATOM 0 HD2 TYR A 50 0.035 4.709 -0.445 1.00 1.00 H new ATOM 0 HE1 TYR A 50 1.239 8.147 2.852 1.00 1.00 H new ATOM 0 HE2 TYR A 50 -1.341 6.726 -0.210 1.00 1.00 H new ATOM 0 HH TYR A 50 -1.672 8.640 0.818 1.00 1.00 H new ATOM 28 N GLY A 51 3.474 1.152 2.110 1.00 1.00 N ATOM 29 CA GLY A 51 4.235 -0.102 1.787 1.00 1.00 C ATOM 30 C GLY A 51 4.481 -0.963 3.002 1.00 1.00 C ATOM 31 O GLY A 51 5.556 -1.490 3.202 1.00 1.00 O ATOM 0 H GLY A 51 3.826 1.639 2.934 1.00 1.00 H new ATOM 0 HA2 GLY A 51 3.681 -0.677 1.045 1.00 1.00 H new ATOM 0 HA3 GLY A 51 5.191 0.164 1.336 1.00 1.00 H new ATOM 35 N ASP A 52 3.460 -1.084 3.798 1.00 1.00 N ATOM 36 CA ASP A 52 3.579 -1.916 5.044 1.00 1.00 C ATOM 37 C ASP A 52 2.276 -2.671 5.280 1.00 1.00 C ATOM 38 O ASP A 52 2.242 -3.797 5.734 1.00 1.00 O ATOM 39 CB ASP A 52 3.856 -1.006 6.257 1.00 1.00 C ATOM 40 CG ASP A 52 5.032 -0.033 6.001 1.00 1.00 C ATOM 41 OD1 ASP A 52 4.773 0.938 5.300 1.00 1.00 O ATOM 42 OD2 ASP A 52 6.102 -0.309 6.515 1.00 1.00 O ATOM 0 H ASP A 52 2.549 -0.649 3.649 1.00 1.00 H new ATOM 0 HA ASP A 52 4.400 -2.622 4.921 1.00 1.00 H new ATOM 0 HB2 ASP A 52 2.958 -0.434 6.493 1.00 1.00 H new ATOM 0 HB3 ASP A 52 4.079 -1.622 7.128 1.00 1.00 H new ATOM 47 N THR A 53 1.209 -2.011 4.922 1.00 1.00 N ATOM 48 CA THR A 53 -0.149 -2.598 5.099 1.00 1.00 C ATOM 49 C THR A 53 -0.297 -3.810 4.246 1.00 1.00 C ATOM 50 O THR A 53 -1.015 -4.758 4.506 1.00 1.00 O ATOM 51 CB THR A 53 -1.188 -1.482 4.751 1.00 1.00 C ATOM 52 OG1 THR A 53 -2.467 -2.084 4.874 1.00 1.00 O ATOM 53 CG2 THR A 53 -1.090 -1.008 3.273 1.00 1.00 C ATOM 0 H THR A 53 1.221 -1.078 4.509 1.00 1.00 H new ATOM 0 HA THR A 53 -0.315 -2.928 6.125 1.00 1.00 H new ATOM 0 HB THR A 53 -1.010 -0.630 5.407 1.00 1.00 H new ATOM 0 HG1 THR A 53 -3.161 -1.424 4.667 1.00 1.00 H new ATOM 0 HG21 THR A 53 -1.835 -0.233 3.089 1.00 1.00 H new ATOM 0 HG22 THR A 53 -0.094 -0.606 3.085 1.00 1.00 H new ATOM 0 HG23 THR A 53 -1.272 -1.852 2.607 1.00 1.00 H new ATOM 61 N TRP A 54 0.460 -3.719 3.209 1.00 1.00 N ATOM 62 CA TRP A 54 0.442 -4.823 2.248 1.00 1.00 C ATOM 63 C TRP A 54 0.885 -6.131 2.898 1.00 1.00 C ATOM 64 O TRP A 54 0.580 -7.200 2.408 1.00 1.00 O ATOM 65 CB TRP A 54 1.343 -4.471 1.079 1.00 1.00 C ATOM 66 CG TRP A 54 0.774 -3.200 0.464 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.229 -1.928 0.660 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.285 -3.086 -0.402 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.537 -1.058 -0.019 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.383 -1.722 -0.667 1.00 1.00 C ATOM 71 CE3 TRP A 54 -1.179 -3.974 -0.993 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.366 -1.243 -1.521 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -2.169 -3.496 -1.853 1.00 1.00 C ATOM 74 CH2 TRP A 54 -2.261 -2.128 -2.117 1.00 1.00 C ATOM 0 H TRP A 54 1.081 -2.940 2.989 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.578 -4.970 1.893 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.369 -4.315 1.413 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.365 -5.280 0.348 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.061 -1.674 1.300 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.685 -0.049 -0.041 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -1.107 -5.032 -0.786 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.437 -0.185 -1.723 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.863 -4.183 -2.314 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -3.026 -1.756 -2.783 1.00 1.00 H new ATOM 85 N ALA A 55 1.594 -6.024 3.989 1.00 1.00 N ATOM 86 CA ALA A 55 2.050 -7.273 4.672 1.00 1.00 C ATOM 87 C ALA A 55 0.795 -8.022 5.146 1.00 1.00 C ATOM 88 O ALA A 55 0.752 -9.236 5.209 1.00 1.00 O ATOM 89 CB ALA A 55 2.928 -6.883 5.860 1.00 1.00 C ATOM 0 H ALA A 55 1.873 -5.148 4.431 1.00 1.00 H new ATOM 0 HA ALA A 55 2.630 -7.912 4.006 1.00 1.00 H new ATOM 0 HB1 ALA A 55 3.270 -7.783 6.371 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.790 -6.317 5.505 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.352 -6.270 6.553 1.00 1.00 H new ATOM 95 N GLY A 56 -0.207 -7.240 5.453 1.00 1.00 N ATOM 96 CA GLY A 56 -1.495 -7.812 5.929 1.00 1.00 C ATOM 97 C GLY A 56 -2.102 -8.449 4.701 1.00 1.00 C ATOM 98 O GLY A 56 -2.490 -9.597 4.724 1.00 1.00 O ATOM 0 H GLY A 56 -0.185 -6.222 5.393 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.336 -8.546 6.719 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.146 -7.039 6.338 1.00 1.00 H new ATOM 102 N VAL A 57 -2.150 -7.678 3.649 1.00 1.00 N ATOM 103 CA VAL A 57 -2.720 -8.168 2.369 1.00 1.00 C ATOM 104 C VAL A 57 -2.132 -9.542 2.012 1.00 1.00 C ATOM 105 O VAL A 57 -2.837 -10.488 1.700 1.00 1.00 O ATOM 106 CB VAL A 57 -2.390 -7.099 1.311 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.808 -7.578 -0.079 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.127 -5.780 1.644 1.00 1.00 C ATOM 0 H VAL A 57 -1.813 -6.716 3.625 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.799 -8.311 2.432 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.314 -6.926 1.319 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.568 -6.811 -0.816 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.273 -8.496 -0.324 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.881 -7.769 -0.091 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.888 -5.029 0.891 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.203 -5.956 1.652 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.810 -5.424 2.624 1.00 1.00 H new ATOM 118 N GLU A 58 -0.833 -9.609 2.083 1.00 1.00 N ATOM 119 CA GLU A 58 -0.144 -10.890 1.756 1.00 1.00 C ATOM 120 C GLU A 58 -0.617 -12.034 2.641 1.00 1.00 C ATOM 121 O GLU A 58 -0.585 -13.172 2.225 1.00 1.00 O ATOM 122 CB GLU A 58 1.384 -10.675 1.923 1.00 1.00 C ATOM 123 CG GLU A 58 2.111 -10.677 0.553 1.00 1.00 C ATOM 124 CD GLU A 58 2.855 -12.021 0.338 1.00 1.00 C ATOM 125 OE1 GLU A 58 2.178 -13.039 0.309 1.00 1.00 O ATOM 126 OE2 GLU A 58 4.069 -11.970 0.213 1.00 1.00 O ATOM 0 H GLU A 58 -0.221 -8.839 2.351 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.383 -11.168 0.729 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.566 -9.728 2.431 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.796 -11.461 2.556 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.390 -10.521 -0.249 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.820 -9.850 0.509 1.00 1.00 H new ATOM 133 N ALA A 59 -1.066 -11.729 3.824 1.00 1.00 N ATOM 134 CA ALA A 59 -1.531 -12.833 4.725 1.00 1.00 C ATOM 135 C ALA A 59 -2.870 -13.356 4.210 1.00 1.00 C ATOM 136 O ALA A 59 -3.248 -14.487 4.433 1.00 1.00 O ATOM 137 CB ALA A 59 -1.690 -12.286 6.155 1.00 1.00 C ATOM 0 H ALA A 59 -1.133 -10.786 4.206 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.805 -13.646 4.735 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.028 -13.085 6.815 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.731 -11.906 6.508 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.423 -11.479 6.157 1.00 1.00 H new ATOM 143 N ILE A 60 -3.545 -12.482 3.521 1.00 1.00 N ATOM 144 CA ILE A 60 -4.876 -12.827 2.946 1.00 1.00 C ATOM 145 C ILE A 60 -4.666 -13.594 1.652 1.00 1.00 C ATOM 146 O ILE A 60 -5.181 -14.685 1.482 1.00 1.00 O ATOM 147 CB ILE A 60 -5.668 -11.522 2.658 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.450 -10.525 3.823 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.173 -11.858 2.519 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.063 -9.174 3.505 1.00 1.00 C ATOM 0 H ILE A 60 -3.229 -11.532 3.329 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.440 -13.439 3.650 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.316 -11.070 1.731 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -5.894 -10.924 4.735 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.383 -10.409 4.012 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.733 -10.945 2.317 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.315 -12.560 1.697 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.533 -12.306 3.445 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -5.896 -8.493 4.339 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.600 -8.767 2.606 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.134 -9.290 3.341 1.00 1.00 H new ATOM 162 N ILE A 61 -3.899 -12.996 0.774 1.00 1.00 N ATOM 163 CA ILE A 61 -3.638 -13.660 -0.526 1.00 1.00 C ATOM 164 C ILE A 61 -2.992 -14.990 -0.215 1.00 1.00 C ATOM 165 O ILE A 61 -3.225 -15.939 -0.930 1.00 1.00 O ATOM 166 CB ILE A 61 -2.744 -12.715 -1.377 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.309 -12.679 -0.928 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.362 -11.301 -1.456 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.580 -13.856 -1.571 1.00 1.00 C ATOM 0 H ILE A 61 -3.451 -12.089 0.904 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.539 -13.851 -1.109 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.717 -13.134 -2.383 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.843 -11.738 -1.219 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.249 -12.742 0.159 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.720 -10.656 -2.056 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.348 -11.360 -1.916 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.454 -10.888 -0.452 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.465 -13.851 -1.260 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -1.048 -14.789 -1.257 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.636 -13.769 -2.656 1.00 1.00 H new ATOM 181 N ARG A 62 -2.202 -15.035 0.832 1.00 1.00 N ATOM 182 CA ARG A 62 -1.530 -16.317 1.204 1.00 1.00 C ATOM 183 C ARG A 62 -2.484 -17.499 1.328 1.00 1.00 C ATOM 184 O ARG A 62 -2.047 -18.624 1.183 1.00 1.00 O ATOM 185 CB ARG A 62 -0.768 -16.114 2.539 1.00 1.00 C ATOM 186 CG ARG A 62 0.667 -15.650 2.191 1.00 1.00 C ATOM 187 CD ARG A 62 1.469 -16.858 1.700 1.00 1.00 C ATOM 188 NE ARG A 62 2.524 -16.375 0.759 1.00 1.00 N ATOM 189 CZ ARG A 62 3.440 -17.203 0.337 1.00 1.00 C ATOM 190 NH1 ARG A 62 3.087 -18.397 -0.043 1.00 1.00 N ATOM 191 NH2 ARG A 62 4.679 -16.806 0.317 1.00 1.00 N ATOM 0 H ARG A 62 -1.996 -14.243 1.441 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.846 -16.566 0.392 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.271 -15.371 3.158 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.743 -17.042 3.111 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.638 -14.878 1.422 1.00 1.00 H new ATOM 0 HG3 ARG A 62 1.145 -15.210 3.067 1.00 1.00 H new ATOM 0 HD2 ARG A 62 1.923 -17.379 2.543 1.00 1.00 H new ATOM 0 HD3 ARG A 62 0.813 -17.571 1.200 1.00 1.00 H new ATOM 0 HE ARG A 62 2.528 -15.404 0.448 1.00 1.00 H new ATOM 0 HH11 ARG A 62 2.106 -18.674 -0.008 1.00 1.00 H new ATOM 0 HH12 ARG A 62 3.791 -19.056 -0.375 1.00 1.00 H new ATOM 0 HH21 ARG A 62 4.918 -15.864 0.627 1.00 1.00 H new ATOM 0 HH22 ARG A 62 5.411 -17.437 -0.009 1.00 1.00 H new ATOM 205 N ILE A 63 -3.743 -17.258 1.590 1.00 1.00 N ATOM 206 CA ILE A 63 -4.697 -18.408 1.704 1.00 1.00 C ATOM 207 C ILE A 63 -5.889 -18.150 0.781 1.00 1.00 C ATOM 208 O ILE A 63 -6.999 -18.595 1.003 1.00 1.00 O ATOM 209 CB ILE A 63 -5.062 -18.499 3.210 1.00 1.00 C ATOM 210 CG1 ILE A 63 -5.975 -19.690 3.422 1.00 1.00 C ATOM 211 CG2 ILE A 63 -5.793 -17.236 3.697 1.00 1.00 C ATOM 212 CD1 ILE A 63 -5.752 -20.241 4.820 1.00 1.00 C ATOM 0 H ILE A 63 -4.149 -16.333 1.728 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.285 -19.366 1.387 1.00 1.00 H new ATOM 0 HB ILE A 63 -4.136 -18.602 3.775 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -7.016 -19.393 3.296 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -5.770 -20.459 2.677 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.031 -17.339 4.756 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -5.152 -16.366 3.552 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.714 -17.107 3.129 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -6.405 -21.099 4.982 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -4.713 -20.551 4.927 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -5.978 -19.469 5.556 1.00 1.00 H new ATOM 224 N LEU A 64 -5.596 -17.426 -0.265 1.00 1.00 N ATOM 225 CA LEU A 64 -6.653 -17.095 -1.250 1.00 1.00 C ATOM 226 C LEU A 64 -6.491 -18.071 -2.415 1.00 1.00 C ATOM 227 O LEU A 64 -6.953 -19.199 -2.364 1.00 1.00 O ATOM 228 CB LEU A 64 -6.434 -15.600 -1.626 1.00 1.00 C ATOM 229 CG LEU A 64 -7.480 -15.078 -2.638 1.00 1.00 C ATOM 230 CD1 LEU A 64 -8.887 -15.012 -1.998 1.00 1.00 C ATOM 231 CD2 LEU A 64 -7.095 -13.666 -3.105 1.00 1.00 C ATOM 0 H LEU A 64 -4.671 -17.052 -0.476 1.00 1.00 H new ATOM 0 HA LEU A 64 -7.676 -17.200 -0.888 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -6.475 -14.993 -0.722 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -5.436 -15.478 -2.047 1.00 1.00 H new ATOM 0 HG LEU A 64 -7.500 -15.767 -3.482 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -9.603 -14.642 -2.731 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -9.185 -16.008 -1.671 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -8.865 -14.340 -1.140 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -7.836 -13.304 -3.818 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -7.060 -12.996 -2.246 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -6.116 -13.695 -3.583 1.00 1.00 H new ATOM 243 N GLN A 65 -5.817 -17.641 -3.445 1.00 1.00 N ATOM 244 CA GLN A 65 -5.634 -18.546 -4.613 1.00 1.00 C ATOM 245 C GLN A 65 -4.883 -19.840 -4.290 1.00 1.00 C ATOM 246 O GLN A 65 -4.696 -20.672 -5.153 1.00 1.00 O ATOM 247 CB GLN A 65 -4.925 -17.708 -5.735 1.00 1.00 C ATOM 248 CG GLN A 65 -3.569 -17.071 -5.292 1.00 1.00 C ATOM 249 CD GLN A 65 -2.420 -18.052 -5.539 1.00 1.00 C ATOM 250 OE1 GLN A 65 -1.615 -18.380 -4.578 1.00 1.00 O flip ATOM 251 NE2 GLN A 65 -2.233 -18.544 -6.631 1.00 1.00 N flip ATOM 0 H GLN A 65 -5.391 -16.718 -3.529 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.610 -18.899 -4.947 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -4.748 -18.351 -6.597 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -5.598 -16.915 -6.062 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -3.394 -16.148 -5.845 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -3.611 -16.807 -4.235 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -2.848 -18.307 -7.409 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -1.460 -19.195 -6.772 1.00 1.00 H new ATOM 260 N GLN A 66 -4.480 -20.000 -3.063 1.00 1.00 N ATOM 261 CA GLN A 66 -3.750 -21.232 -2.659 1.00 1.00 C ATOM 262 C GLN A 66 -4.806 -22.345 -2.566 1.00 1.00 C ATOM 263 O GLN A 66 -4.581 -23.486 -2.931 1.00 1.00 O ATOM 264 CB GLN A 66 -3.069 -20.987 -1.279 1.00 1.00 C ATOM 265 CG GLN A 66 -1.809 -20.091 -1.421 1.00 1.00 C ATOM 266 CD GLN A 66 -2.165 -18.622 -1.664 1.00 1.00 C ATOM 267 OE1 GLN A 66 -3.301 -18.236 -1.839 1.00 1.00 O ATOM 268 NE2 GLN A 66 -1.212 -17.740 -1.686 1.00 1.00 N ATOM 0 H GLN A 66 -4.627 -19.323 -2.314 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.970 -21.507 -3.369 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.779 -20.515 -0.600 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -2.790 -21.942 -0.834 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -1.205 -20.171 -0.517 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.198 -20.456 -2.246 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -0.245 -18.030 -1.542 1.00 1.00 H new ATOM 0 HE22 GLN A 66 -1.431 -16.757 -1.847 1.00 1.00 H new ATOM 277 N LEU A 67 -5.955 -21.936 -2.089 1.00 1.00 N ATOM 278 CA LEU A 67 -7.092 -22.891 -1.919 1.00 1.00 C ATOM 279 C LEU A 67 -7.660 -23.205 -3.278 1.00 1.00 C ATOM 280 O LEU A 67 -8.060 -24.308 -3.594 1.00 1.00 O ATOM 281 CB LEU A 67 -8.169 -22.244 -1.039 1.00 1.00 C ATOM 282 CG LEU A 67 -7.592 -21.805 0.331 1.00 1.00 C ATOM 283 CD1 LEU A 67 -8.740 -21.271 1.203 1.00 1.00 C ATOM 284 CD2 LEU A 67 -6.898 -22.977 1.061 1.00 1.00 C ATOM 0 H LEU A 67 -6.155 -20.976 -1.809 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.749 -23.809 -1.442 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.589 -21.379 -1.552 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.985 -22.949 -0.883 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.845 -21.031 0.157 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -8.347 -20.959 2.170 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -9.207 -20.419 0.709 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -9.482 -22.056 1.349 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -6.507 -22.629 2.017 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -7.619 -23.776 1.233 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -6.078 -23.353 0.449 1.00 1.00 H new ATOM 296 N LEU A 68 -7.668 -22.184 -4.071 1.00 1.00 N ATOM 297 CA LEU A 68 -8.193 -22.338 -5.437 1.00 1.00 C ATOM 298 C LEU A 68 -7.188 -23.085 -6.250 1.00 1.00 C ATOM 299 O LEU A 68 -7.542 -23.867 -7.094 1.00 1.00 O ATOM 300 CB LEU A 68 -8.458 -20.945 -6.008 1.00 1.00 C ATOM 301 CG LEU A 68 -9.711 -20.329 -5.327 1.00 1.00 C ATOM 302 CD1 LEU A 68 -9.836 -18.845 -5.737 1.00 1.00 C ATOM 303 CD2 LEU A 68 -10.989 -21.075 -5.808 1.00 1.00 C ATOM 0 H LEU A 68 -7.334 -21.251 -3.831 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.127 -22.900 -5.448 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.592 -20.304 -5.845 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -8.611 -21.006 -7.085 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.609 -20.419 -4.246 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -10.714 -18.409 -5.261 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -8.945 -18.304 -5.420 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -9.937 -18.774 -6.820 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.866 -20.640 -5.328 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.081 -20.978 -6.890 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.916 -22.130 -5.543 1.00 1.00 H new ATOM 315 N PHE A 69 -5.941 -22.879 -5.999 1.00 1.00 N ATOM 316 CA PHE A 69 -4.935 -23.599 -6.790 1.00 1.00 C ATOM 317 C PHE A 69 -5.136 -25.054 -6.490 1.00 1.00 C ATOM 318 O PHE A 69 -5.075 -25.870 -7.380 1.00 1.00 O ATOM 319 CB PHE A 69 -3.542 -23.078 -6.354 1.00 1.00 C ATOM 320 CG PHE A 69 -2.438 -24.109 -6.599 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.094 -24.502 -7.874 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.773 -24.660 -5.519 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.097 -25.434 -8.068 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.776 -25.591 -5.710 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.437 -25.980 -6.988 1.00 1.00 C ATOM 0 H PHE A 69 -5.577 -22.248 -5.285 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.019 -23.447 -7.866 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -3.311 -22.163 -6.900 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.567 -22.820 -5.295 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -2.607 -24.078 -8.725 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -2.038 -24.358 -4.517 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -0.832 -25.738 -9.070 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.261 -26.015 -4.861 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.343 -26.710 -7.143 1.00 1.00 H new ATOM 335 N ILE A 70 -5.412 -25.381 -5.266 1.00 1.00 N ATOM 336 CA ILE A 70 -5.581 -26.832 -5.037 1.00 1.00 C ATOM 337 C ILE A 70 -6.978 -27.326 -5.349 1.00 1.00 C ATOM 338 O ILE A 70 -7.192 -28.485 -5.640 1.00 1.00 O ATOM 339 CB ILE A 70 -5.166 -27.124 -3.577 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.967 -26.297 -2.580 1.00 1.00 C ATOM 341 CG2 ILE A 70 -3.656 -26.816 -3.410 1.00 1.00 C ATOM 342 CD1 ILE A 70 -7.287 -26.991 -2.242 1.00 1.00 C ATOM 0 H ILE A 70 -5.522 -24.758 -4.466 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.943 -27.383 -5.727 1.00 1.00 H new ATOM 0 HB ILE A 70 -5.369 -28.175 -3.371 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -5.384 -26.149 -1.671 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -6.165 -25.309 -2.995 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -3.355 -27.019 -2.382 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -3.079 -27.445 -4.088 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.471 -25.767 -3.642 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -7.845 -26.384 -1.528 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -7.876 -27.115 -3.151 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -7.083 -27.969 -1.806 1.00 1.00 H new ATOM 354 N HIS A 71 -7.900 -26.413 -5.291 1.00 1.00 N ATOM 355 CA HIS A 71 -9.320 -26.771 -5.573 1.00 1.00 C ATOM 356 C HIS A 71 -9.637 -26.726 -7.062 1.00 1.00 C ATOM 357 O HIS A 71 -10.557 -27.364 -7.534 1.00 1.00 O ATOM 358 CB HIS A 71 -10.158 -25.783 -4.793 1.00 1.00 C ATOM 359 CG HIS A 71 -11.664 -26.053 -4.822 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.512 -25.147 -4.432 1.00 1.00 N ATOM 361 CD2 HIS A 71 -12.331 -27.187 -5.218 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.651 -25.763 -4.609 1.00 1.00 C ATOM 363 NE2 HIS A 71 -13.615 -26.984 -5.076 1.00 1.00 N ATOM 0 H HIS A 71 -7.736 -25.433 -5.061 1.00 1.00 H new ATOM 0 HA HIS A 71 -9.531 -27.797 -5.270 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.823 -25.784 -3.756 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.975 -24.783 -5.186 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -11.872 -28.093 -5.585 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.589 -25.281 -4.378 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -14.390 -27.616 -5.278 1.00 1.00 H new ATOM 371 N PHE A 72 -8.847 -25.970 -7.756 1.00 1.00 N ATOM 372 CA PHE A 72 -9.029 -25.806 -9.236 1.00 1.00 C ATOM 373 C PHE A 72 -8.023 -26.609 -10.043 1.00 1.00 C ATOM 374 O PHE A 72 -8.361 -27.191 -11.051 1.00 1.00 O ATOM 375 CB PHE A 72 -8.898 -24.298 -9.596 1.00 1.00 C ATOM 376 CG PHE A 72 -10.192 -23.782 -10.231 1.00 1.00 C ATOM 377 CD1 PHE A 72 -11.256 -23.464 -9.406 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.317 -23.615 -11.595 1.00 1.00 C ATOM 379 CE1 PHE A 72 -12.433 -22.984 -9.932 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.498 -23.134 -12.123 1.00 1.00 C ATOM 381 CZ PHE A 72 -12.555 -22.818 -11.294 1.00 1.00 C ATOM 0 H PHE A 72 -8.066 -25.445 -7.363 1.00 1.00 H new ATOM 0 HA PHE A 72 -10.019 -26.184 -9.492 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -8.672 -23.722 -8.698 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -8.066 -24.154 -10.285 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -11.162 -23.594 -8.338 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.492 -23.860 -12.248 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -13.258 -22.738 -9.280 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -11.595 -23.004 -13.191 1.00 1.00 H new ATOM 0 HZ PHE A 72 -13.477 -22.441 -11.712 1.00 1.00 H new ATOM 391 N ARG A 73 -6.806 -26.622 -9.577 1.00 1.00 N ATOM 392 CA ARG A 73 -5.749 -27.380 -10.311 1.00 1.00 C ATOM 393 C ARG A 73 -5.984 -28.882 -10.150 1.00 1.00 C ATOM 394 O ARG A 73 -5.899 -29.625 -11.107 1.00 1.00 O ATOM 395 CB ARG A 73 -4.386 -26.983 -9.736 1.00 1.00 C ATOM 396 CG ARG A 73 -3.288 -26.989 -10.774 1.00 1.00 C ATOM 397 CD ARG A 73 -3.077 -28.375 -11.399 1.00 1.00 C ATOM 398 NE ARG A 73 -1.850 -28.310 -12.245 1.00 1.00 N ATOM 399 CZ ARG A 73 -0.913 -29.200 -12.087 1.00 1.00 C ATOM 400 NH1 ARG A 73 -0.195 -29.168 -11.001 1.00 1.00 N ATOM 401 NH2 ARG A 73 -0.730 -30.088 -13.020 1.00 1.00 N ATOM 0 H ARG A 73 -6.497 -26.147 -8.729 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.780 -27.144 -11.375 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -4.458 -25.988 -9.296 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -4.123 -27.669 -8.931 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -3.531 -26.273 -11.559 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -2.357 -26.655 -10.315 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -2.966 -29.132 -10.622 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -3.941 -28.659 -12.000 1.00 1.00 H new ATOM 0 HE ARG A 73 -1.746 -27.573 -12.943 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -0.372 -28.455 -10.294 1.00 1.00 H new ATOM 0 HH12 ARG A 73 0.544 -29.856 -10.858 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -1.315 -30.078 -13.855 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -0.001 -30.794 -12.916 1.00 1.00 H new ATOM 415 N ILE A 74 -6.271 -29.303 -8.947 1.00 1.00 N ATOM 416 CA ILE A 74 -6.513 -30.757 -8.724 1.00 1.00 C ATOM 417 C ILE A 74 -7.937 -31.122 -9.166 1.00 1.00 C ATOM 418 O ILE A 74 -8.188 -32.233 -9.588 1.00 1.00 O ATOM 419 CB ILE A 74 -6.299 -31.052 -7.217 1.00 1.00 C ATOM 420 CG1 ILE A 74 -4.876 -30.557 -6.815 1.00 1.00 C ATOM 421 CG2 ILE A 74 -6.414 -32.567 -6.978 1.00 1.00 C ATOM 422 CD1 ILE A 74 -4.598 -30.820 -5.320 1.00 1.00 C ATOM 0 H ILE A 74 -6.348 -28.712 -8.119 1.00 1.00 H new ATOM 0 HA ILE A 74 -5.822 -31.360 -9.313 1.00 1.00 H new ATOM 0 HB ILE A 74 -7.051 -30.539 -6.617 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -4.126 -31.064 -7.422 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -4.786 -29.491 -7.023 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -6.264 -32.781 -5.920 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -7.404 -32.909 -7.281 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -5.656 -33.086 -7.564 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -3.599 -30.465 -5.068 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -5.335 -30.292 -4.715 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -4.664 -31.890 -5.120 1.00 1.00 H new ATOM 434 N GLY A 75 -8.825 -30.170 -9.045 1.00 1.00 N ATOM 435 CA GLY A 75 -10.251 -30.392 -9.436 1.00 1.00 C ATOM 436 C GLY A 75 -10.676 -29.356 -10.468 1.00 1.00 C ATOM 437 O GLY A 75 -10.617 -29.575 -11.657 1.00 1.00 O ATOM 0 H GLY A 75 -8.621 -29.237 -8.688 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -10.373 -31.395 -9.844 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -10.892 -30.326 -8.557 1.00 1.00 H new HETATM 441 N NH2 A 76 -11.115 -28.202 -10.079 1.00 1.00 N TER 444 NH2 A 76