USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=2 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 : amide:sc= 0.022! C(o=-0.2!,f=-5.9!) USER MOD Set 1.2: A 66 GLN : amide:sc= -0.223 K(o=-0.2,f=-8.5!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 103:sc= 0.101 USER MOD Single : A 71 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.057) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 5.274 -4.645 -0.612 1.00 1.00 C HETATM 2 O ACE A 50A 4.154 -4.284 -0.306 1.00 1.00 O HETATM 3 CH3 ACE A 50A 5.713 -4.683 -2.073 1.00 1.00 C HETATM 0 H1 ACE A 50A 6.569 -4.023 -2.213 1.00 1.00 H new HETATM 0 H2 ACE A 50A 5.992 -5.702 -2.343 1.00 1.00 H new HETATM 0 H3 ACE A 50A 4.892 -4.352 -2.708 1.00 1.00 H new ATOM 7 N TYR A 50 6.160 -5.020 0.269 1.00 1.00 N ATOM 8 CA TYR A 50 5.849 -5.027 1.737 1.00 1.00 C ATOM 9 C TYR A 50 5.852 -3.600 2.334 1.00 1.00 C ATOM 10 O TYR A 50 6.615 -3.278 3.224 1.00 1.00 O ATOM 11 CB TYR A 50 6.906 -5.951 2.438 1.00 1.00 C ATOM 12 CG TYR A 50 8.300 -5.741 1.815 1.00 1.00 C ATOM 13 CD1 TYR A 50 9.127 -4.710 2.219 1.00 1.00 C ATOM 14 CD2 TYR A 50 8.738 -6.598 0.821 1.00 1.00 C ATOM 15 CE1 TYR A 50 10.365 -4.540 1.636 1.00 1.00 C ATOM 16 CE2 TYR A 50 9.977 -6.424 0.242 1.00 1.00 C ATOM 17 CZ TYR A 50 10.797 -5.394 0.647 1.00 1.00 C ATOM 18 OH TYR A 50 12.034 -5.219 0.068 1.00 1.00 O ATOM 0 H TYR A 50 7.104 -5.328 0.035 1.00 1.00 H new ATOM 0 HA TYR A 50 4.843 -5.413 1.903 1.00 1.00 H new ATOM 0 HB2 TYR A 50 6.940 -5.731 3.505 1.00 1.00 H new ATOM 0 HB3 TYR A 50 6.609 -6.995 2.338 1.00 1.00 H new ATOM 0 HD1 TYR A 50 8.802 -4.034 2.996 1.00 1.00 H new ATOM 0 HD2 TYR A 50 8.104 -7.410 0.496 1.00 1.00 H new ATOM 0 HE1 TYR A 50 11.001 -3.729 1.958 1.00 1.00 H new ATOM 0 HE2 TYR A 50 10.307 -7.099 -0.534 1.00 1.00 H new ATOM 0 HH TYR A 50 12.178 -5.911 -0.611 1.00 1.00 H new ATOM 28 N GLY A 51 4.978 -2.776 1.817 1.00 1.00 N ATOM 29 CA GLY A 51 4.867 -1.359 2.298 1.00 1.00 C ATOM 30 C GLY A 51 4.551 -1.221 3.790 1.00 1.00 C ATOM 31 O GLY A 51 4.952 -0.251 4.395 1.00 1.00 O ATOM 0 H GLY A 51 4.327 -3.024 1.072 1.00 1.00 H new ATOM 0 HA2 GLY A 51 5.804 -0.842 2.088 1.00 1.00 H new ATOM 0 HA3 GLY A 51 4.089 -0.854 1.726 1.00 1.00 H new ATOM 35 N ASP A 52 3.839 -2.182 4.323 1.00 1.00 N ATOM 36 CA ASP A 52 3.422 -2.236 5.770 1.00 1.00 C ATOM 37 C ASP A 52 2.003 -2.761 5.768 1.00 1.00 C ATOM 38 O ASP A 52 1.732 -3.842 6.250 1.00 1.00 O ATOM 39 CB ASP A 52 3.394 -0.831 6.482 1.00 1.00 C ATOM 40 CG ASP A 52 2.716 -0.953 7.869 1.00 1.00 C ATOM 41 OD1 ASP A 52 3.432 -1.251 8.810 1.00 1.00 O ATOM 42 OD2 ASP A 52 1.513 -0.742 7.903 1.00 1.00 O ATOM 0 H ASP A 52 3.508 -2.982 3.783 1.00 1.00 H new ATOM 0 HA ASP A 52 4.141 -2.851 6.310 1.00 1.00 H new ATOM 0 HB2 ASP A 52 4.410 -0.452 6.597 1.00 1.00 H new ATOM 0 HB3 ASP A 52 2.853 -0.113 5.866 1.00 1.00 H new ATOM 47 N THR A 53 1.119 -1.992 5.196 1.00 1.00 N ATOM 48 CA THR A 53 -0.303 -2.413 5.150 1.00 1.00 C ATOM 49 C THR A 53 -0.405 -3.646 4.317 1.00 1.00 C ATOM 50 O THR A 53 -1.175 -4.565 4.532 1.00 1.00 O ATOM 51 CB THR A 53 -1.133 -1.248 4.553 1.00 1.00 C ATOM 52 OG1 THR A 53 -0.392 -0.080 4.911 1.00 1.00 O ATOM 53 CG2 THR A 53 -2.484 -1.101 5.280 1.00 1.00 C ATOM 0 H THR A 53 1.322 -1.092 4.760 1.00 1.00 H new ATOM 0 HA THR A 53 -0.689 -2.640 6.144 1.00 1.00 H new ATOM 0 HB THR A 53 -1.304 -1.403 3.488 1.00 1.00 H new ATOM 0 HG1 THR A 53 0.104 0.244 4.131 1.00 1.00 H new ATOM 0 HG21 THR A 53 -3.046 -0.276 4.841 1.00 1.00 H new ATOM 0 HG22 THR A 53 -3.055 -2.024 5.178 1.00 1.00 H new ATOM 0 HG23 THR A 53 -2.308 -0.898 6.337 1.00 1.00 H new ATOM 61 N TRP A 54 0.456 -3.588 3.362 1.00 1.00 N ATOM 62 CA TRP A 54 0.538 -4.695 2.410 1.00 1.00 C ATOM 63 C TRP A 54 0.898 -6.007 3.097 1.00 1.00 C ATOM 64 O TRP A 54 0.646 -7.071 2.564 1.00 1.00 O ATOM 65 CB TRP A 54 1.566 -4.332 1.342 1.00 1.00 C ATOM 66 CG TRP A 54 0.974 -3.157 0.565 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.231 -1.818 0.723 1.00 1.00 C ATOM 68 CD2 TRP A 54 0.059 -3.237 -0.454 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.543 -1.095 -0.122 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.173 -1.921 -0.845 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.608 -4.283 -1.091 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.069 -1.651 -1.877 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.505 -4.013 -2.122 1.00 1.00 C ATOM 74 CH2 TRP A 54 -1.735 -2.695 -2.515 1.00 1.00 C ATOM 0 H TRP A 54 1.107 -2.819 3.202 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.438 -4.848 1.950 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.519 -4.059 1.795 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.758 -5.178 0.682 1.00 1.00 H new ATOM 0 HD1 TRP A 54 1.915 -1.412 1.453 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.560 -0.078 -0.203 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.429 -5.303 -0.785 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.248 -0.631 -2.183 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.021 -4.823 -2.616 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.430 -2.484 -3.314 1.00 1.00 H new ATOM 85 N ALA A 55 1.470 -5.912 4.268 1.00 1.00 N ATOM 86 CA ALA A 55 1.839 -7.166 4.984 1.00 1.00 C ATOM 87 C ALA A 55 0.539 -7.890 5.345 1.00 1.00 C ATOM 88 O ALA A 55 0.490 -9.103 5.418 1.00 1.00 O ATOM 89 CB ALA A 55 2.629 -6.800 6.251 1.00 1.00 C ATOM 0 H ALA A 55 1.693 -5.041 4.750 1.00 1.00 H new ATOM 0 HA ALA A 55 2.461 -7.813 4.366 1.00 1.00 H new ATOM 0 HB1 ALA A 55 2.905 -7.710 6.784 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.531 -6.255 5.973 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.012 -6.175 6.896 1.00 1.00 H new ATOM 95 N GLY A 56 -0.492 -7.111 5.545 1.00 1.00 N ATOM 96 CA GLY A 56 -1.810 -7.708 5.904 1.00 1.00 C ATOM 97 C GLY A 56 -2.303 -8.352 4.627 1.00 1.00 C ATOM 98 O GLY A 56 -2.669 -9.509 4.593 1.00 1.00 O ATOM 0 H GLY A 56 -0.478 -6.093 5.476 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.707 -8.442 6.703 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.506 -6.947 6.258 1.00 1.00 H new ATOM 102 N VAL A 57 -2.272 -7.552 3.596 1.00 1.00 N ATOM 103 CA VAL A 57 -2.720 -8.010 2.255 1.00 1.00 C ATOM 104 C VAL A 57 -2.099 -9.385 1.906 1.00 1.00 C ATOM 105 O VAL A 57 -2.776 -10.330 1.539 1.00 1.00 O ATOM 106 CB VAL A 57 -2.304 -6.899 1.267 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.759 -7.281 -0.145 1.00 1.00 C ATOM 108 CG2 VAL A 57 -2.963 -5.543 1.656 1.00 1.00 C ATOM 0 H VAL A 57 -1.949 -6.585 3.630 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.798 -8.165 2.214 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.220 -6.792 1.302 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.467 -6.499 -0.846 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.291 -8.222 -0.436 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.843 -7.395 -0.160 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.657 -4.773 0.947 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.048 -5.646 1.634 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.646 -5.259 2.659 1.00 1.00 H new ATOM 118 N GLU A 58 -0.805 -9.441 2.050 1.00 1.00 N ATOM 119 CA GLU A 58 -0.060 -10.704 1.749 1.00 1.00 C ATOM 120 C GLU A 58 -0.555 -11.885 2.575 1.00 1.00 C ATOM 121 O GLU A 58 -0.426 -13.022 2.168 1.00 1.00 O ATOM 122 CB GLU A 58 1.408 -10.461 2.050 1.00 1.00 C ATOM 123 CG GLU A 58 2.075 -9.477 1.050 1.00 1.00 C ATOM 124 CD GLU A 58 2.270 -10.119 -0.334 1.00 1.00 C ATOM 125 OE1 GLU A 58 1.308 -10.108 -1.089 1.00 1.00 O ATOM 126 OE2 GLU A 58 3.375 -10.587 -0.562 1.00 1.00 O ATOM 0 H GLU A 58 -0.224 -8.664 2.365 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.221 -10.959 0.701 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.506 -10.066 3.061 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.941 -11.412 2.027 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.459 -8.583 0.953 1.00 1.00 H new ATOM 0 HG3 GLU A 58 3.040 -9.158 1.443 1.00 1.00 H new ATOM 133 N ALA A 59 -1.114 -11.601 3.711 1.00 1.00 N ATOM 134 CA ALA A 59 -1.612 -12.731 4.557 1.00 1.00 C ATOM 135 C ALA A 59 -2.909 -13.261 3.947 1.00 1.00 C ATOM 136 O ALA A 59 -3.268 -14.408 4.110 1.00 1.00 O ATOM 137 CB ALA A 59 -1.865 -12.221 5.986 1.00 1.00 C ATOM 0 H ALA A 59 -1.249 -10.664 4.090 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.874 -13.533 4.595 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.228 -13.041 6.606 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.936 -11.834 6.404 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.611 -11.426 5.962 1.00 1.00 H new ATOM 143 N ILE A 60 -3.570 -12.387 3.246 1.00 1.00 N ATOM 144 CA ILE A 60 -4.860 -12.760 2.591 1.00 1.00 C ATOM 145 C ILE A 60 -4.549 -13.594 1.350 1.00 1.00 C ATOM 146 O ILE A 60 -4.963 -14.732 1.223 1.00 1.00 O ATOM 147 CB ILE A 60 -5.615 -11.466 2.190 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.544 -10.453 3.364 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.089 -11.813 1.873 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.100 -9.108 2.941 1.00 1.00 C ATOM 0 H ILE A 60 -3.274 -11.423 3.095 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.484 -13.339 3.272 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.156 -11.023 1.306 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.108 -10.834 4.215 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.511 -10.339 3.691 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.624 -10.906 1.591 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.126 -12.527 1.050 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.557 -12.251 2.755 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.042 -8.411 3.777 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.518 -8.721 2.105 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.140 -9.224 2.637 1.00 1.00 H new ATOM 162 N ILE A 61 -3.800 -12.980 0.468 1.00 1.00 N ATOM 163 CA ILE A 61 -3.414 -13.656 -0.802 1.00 1.00 C ATOM 164 C ILE A 61 -2.797 -15.004 -0.449 1.00 1.00 C ATOM 165 O ILE A 61 -3.087 -15.991 -1.098 1.00 1.00 O ATOM 166 CB ILE A 61 -2.455 -12.677 -1.554 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.111 -12.574 -0.914 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.111 -11.283 -1.698 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.242 -13.710 -1.455 1.00 1.00 C ATOM 0 H ILE A 61 -3.438 -12.033 0.577 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.251 -13.871 -1.467 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.289 -13.095 -2.547 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.657 -11.608 -1.135 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.199 -12.644 0.170 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.430 -10.613 -2.224 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.039 -11.374 -2.263 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.326 -10.878 -0.709 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.748 -13.658 -1.002 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -0.702 -14.668 -1.212 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.152 -13.615 -2.537 1.00 1.00 H new ATOM 181 N ARG A 62 -1.972 -15.022 0.573 1.00 1.00 N ATOM 182 CA ARG A 62 -1.339 -16.310 0.965 1.00 1.00 C ATOM 183 C ARG A 62 -2.352 -17.458 1.131 1.00 1.00 C ATOM 184 O ARG A 62 -1.991 -18.597 0.914 1.00 1.00 O ATOM 185 CB ARG A 62 -0.564 -16.054 2.247 1.00 1.00 C ATOM 186 CG ARG A 62 0.095 -17.369 2.668 1.00 1.00 C ATOM 187 CD ARG A 62 1.251 -17.073 3.596 1.00 1.00 C ATOM 188 NE ARG A 62 0.734 -16.271 4.738 1.00 1.00 N ATOM 189 CZ ARG A 62 1.569 -15.592 5.468 1.00 1.00 C ATOM 190 NH1 ARG A 62 1.844 -14.368 5.117 1.00 1.00 N ATOM 191 NH2 ARG A 62 2.092 -16.170 6.510 1.00 1.00 N ATOM 0 H ARG A 62 -1.717 -14.213 1.140 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.675 -16.645 0.168 1.00 1.00 H new ATOM 0 HB2 ARG A 62 0.190 -15.283 2.090 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -1.231 -15.693 3.030 1.00 1.00 H new ATOM 0 HG2 ARG A 62 -0.632 -18.010 3.167 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.448 -17.910 1.790 1.00 1.00 H new ATOM 0 HD2 ARG A 62 1.699 -18.000 3.954 1.00 1.00 H new ATOM 0 HD3 ARG A 62 2.032 -16.525 3.069 1.00 1.00 H new ATOM 0 HE ARG A 62 -0.264 -16.254 4.946 1.00 1.00 H new ATOM 0 HH11 ARG A 62 1.408 -13.965 4.288 1.00 1.00 H new ATOM 0 HH12 ARG A 62 2.496 -13.813 5.671 1.00 1.00 H new ATOM 0 HH21 ARG A 62 1.844 -17.133 6.737 1.00 1.00 H new ATOM 0 HH22 ARG A 62 2.750 -15.660 7.100 1.00 1.00 H new ATOM 205 N ILE A 63 -3.569 -17.158 1.511 1.00 1.00 N ATOM 206 CA ILE A 63 -4.593 -18.236 1.680 1.00 1.00 C ATOM 207 C ILE A 63 -5.681 -18.116 0.600 1.00 1.00 C ATOM 208 O ILE A 63 -6.606 -18.900 0.555 1.00 1.00 O ATOM 209 CB ILE A 63 -5.122 -18.076 3.137 1.00 1.00 C ATOM 210 CG1 ILE A 63 -4.007 -18.516 4.135 1.00 1.00 C ATOM 211 CG2 ILE A 63 -6.379 -18.893 3.395 1.00 1.00 C ATOM 212 CD1 ILE A 63 -3.217 -17.303 4.644 1.00 1.00 C ATOM 0 H ILE A 63 -3.898 -16.214 1.712 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.189 -19.240 1.547 1.00 1.00 H new ATOM 0 HB ILE A 63 -5.381 -17.027 3.280 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -4.455 -19.043 4.978 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -3.330 -19.216 3.645 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.704 -18.745 4.425 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -7.168 -18.571 2.715 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.167 -19.949 3.230 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -2.446 -17.636 5.338 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -2.751 -16.793 3.801 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -3.893 -16.617 5.155 1.00 1.00 H new ATOM 224 N LEU A 64 -5.533 -17.140 -0.249 1.00 1.00 N ATOM 225 CA LEU A 64 -6.517 -16.909 -1.346 1.00 1.00 C ATOM 226 C LEU A 64 -6.406 -18.053 -2.370 1.00 1.00 C ATOM 227 O LEU A 64 -6.884 -19.151 -2.149 1.00 1.00 O ATOM 228 CB LEU A 64 -6.175 -15.506 -1.929 1.00 1.00 C ATOM 229 CG LEU A 64 -7.148 -15.040 -3.032 1.00 1.00 C ATOM 230 CD1 LEU A 64 -8.553 -14.764 -2.445 1.00 1.00 C ATOM 231 CD2 LEU A 64 -6.613 -13.750 -3.676 1.00 1.00 C ATOM 0 H LEU A 64 -4.757 -16.479 -0.230 1.00 1.00 H new ATOM 0 HA LEU A 64 -7.555 -16.912 -1.014 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -6.179 -14.775 -1.120 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -5.163 -15.527 -2.334 1.00 1.00 H new ATOM 0 HG LEU A 64 -7.226 -15.830 -3.779 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -9.222 -14.437 -3.241 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -8.944 -15.676 -1.994 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -8.484 -13.985 -1.686 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -7.300 -13.420 -4.455 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -6.526 -12.973 -2.916 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -5.633 -13.941 -4.113 1.00 1.00 H new ATOM 243 N GLN A 65 -5.768 -17.807 -3.481 1.00 1.00 N ATOM 244 CA GLN A 65 -5.658 -18.907 -4.472 1.00 1.00 C ATOM 245 C GLN A 65 -4.845 -20.086 -3.942 1.00 1.00 C ATOM 246 O GLN A 65 -4.667 -21.055 -4.650 1.00 1.00 O ATOM 247 CB GLN A 65 -5.004 -18.378 -5.780 1.00 1.00 C ATOM 248 CG GLN A 65 -3.503 -17.992 -5.599 1.00 1.00 C ATOM 249 CD GLN A 65 -3.383 -16.904 -4.542 1.00 1.00 C ATOM 250 OE1 GLN A 65 -4.016 -15.872 -4.621 1.00 1.00 O ATOM 251 NE2 GLN A 65 -2.603 -17.066 -3.522 1.00 1.00 N ATOM 0 H GLN A 65 -5.332 -16.922 -3.738 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.669 -19.262 -4.672 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -5.086 -19.140 -6.555 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -5.558 -17.507 -6.130 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -2.925 -18.867 -5.303 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -3.090 -17.642 -6.545 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -2.058 -17.923 -3.428 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -2.533 -16.337 -2.812 1.00 1.00 H new ATOM 260 N GLN A 66 -4.373 -20.016 -2.725 1.00 1.00 N ATOM 261 CA GLN A 66 -3.580 -21.171 -2.219 1.00 1.00 C ATOM 262 C GLN A 66 -4.512 -22.365 -2.115 1.00 1.00 C ATOM 263 O GLN A 66 -4.121 -23.474 -2.404 1.00 1.00 O ATOM 264 CB GLN A 66 -2.994 -20.849 -0.825 1.00 1.00 C ATOM 265 CG GLN A 66 -1.448 -20.795 -0.885 1.00 1.00 C ATOM 266 CD GLN A 66 -0.964 -19.589 -1.697 1.00 1.00 C ATOM 267 OE1 GLN A 66 -1.298 -19.412 -2.850 1.00 1.00 O ATOM 268 NE2 GLN A 66 -0.172 -18.721 -1.148 1.00 1.00 N ATOM 0 H GLN A 66 -4.497 -19.236 -2.079 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.754 -21.383 -2.898 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.384 -19.894 -0.472 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.310 -21.607 -0.108 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -1.044 -20.741 0.126 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.067 -21.713 -1.332 1.00 1.00 H new ATOM 0 HE21 GLN A 66 0.126 -18.843 -0.180 1.00 1.00 H new ATOM 0 HE22 GLN A 66 0.153 -17.916 -1.684 1.00 1.00 H new ATOM 277 N LEU A 67 -5.725 -22.097 -1.718 1.00 1.00 N ATOM 278 CA LEU A 67 -6.740 -23.191 -1.567 1.00 1.00 C ATOM 279 C LEU A 67 -7.350 -23.548 -2.919 1.00 1.00 C ATOM 280 O LEU A 67 -7.789 -24.648 -3.197 1.00 1.00 O ATOM 281 CB LEU A 67 -7.822 -22.699 -0.602 1.00 1.00 C ATOM 282 CG LEU A 67 -7.193 -22.085 0.682 1.00 1.00 C ATOM 283 CD1 LEU A 67 -8.331 -21.624 1.605 1.00 1.00 C ATOM 284 CD2 LEU A 67 -6.322 -23.116 1.439 1.00 1.00 C ATOM 0 H LEU A 67 -6.064 -21.163 -1.489 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.266 -24.091 -1.174 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.444 -21.954 -1.098 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.475 -23.528 -0.330 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.554 -21.251 0.391 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -7.911 -21.190 2.512 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -8.936 -20.876 1.092 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -8.955 -22.478 1.867 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -5.900 -22.651 2.330 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -6.937 -23.967 1.731 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -5.515 -23.457 0.790 1.00 1.00 H new ATOM 296 N LEU A 68 -7.332 -22.547 -3.741 1.00 1.00 N ATOM 297 CA LEU A 68 -7.875 -22.664 -5.107 1.00 1.00 C ATOM 298 C LEU A 68 -6.870 -23.414 -5.901 1.00 1.00 C ATOM 299 O LEU A 68 -7.203 -24.117 -6.821 1.00 1.00 O ATOM 300 CB LEU A 68 -8.064 -21.293 -5.739 1.00 1.00 C ATOM 301 CG LEU A 68 -9.176 -20.468 -5.037 1.00 1.00 C ATOM 302 CD1 LEU A 68 -9.275 -19.060 -5.687 1.00 1.00 C ATOM 303 CD2 LEU A 68 -10.541 -21.175 -5.201 1.00 1.00 C ATOM 0 H LEU A 68 -6.952 -21.628 -3.514 1.00 1.00 H new ATOM 0 HA LEU A 68 -8.843 -23.164 -5.082 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.124 -20.743 -5.695 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -8.314 -21.413 -6.793 1.00 1.00 H new ATOM 0 HG LEU A 68 -8.927 -20.378 -3.980 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -10.057 -18.485 -5.191 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -8.321 -18.543 -5.582 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -9.516 -19.164 -6.745 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.316 -20.590 -4.706 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -10.778 -21.267 -6.261 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.493 -22.167 -4.752 1.00 1.00 H new ATOM 315 N PHE A 69 -5.640 -23.291 -5.545 1.00 1.00 N ATOM 316 CA PHE A 69 -4.628 -24.005 -6.308 1.00 1.00 C ATOM 317 C PHE A 69 -4.981 -25.432 -6.240 1.00 1.00 C ATOM 318 O PHE A 69 -4.891 -26.076 -7.258 1.00 1.00 O ATOM 319 CB PHE A 69 -3.241 -23.748 -5.698 1.00 1.00 C ATOM 320 CG PHE A 69 -2.245 -24.780 -6.246 1.00 1.00 C ATOM 321 CD1 PHE A 69 -1.928 -24.789 -7.588 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.665 -25.715 -5.407 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.043 -25.714 -8.092 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.777 -26.643 -5.912 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.466 -26.642 -7.255 1.00 1.00 C ATOM 0 H PHE A 69 -5.299 -22.730 -4.764 1.00 1.00 H new ATOM 0 HA PHE A 69 -4.593 -23.671 -7.345 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -2.906 -22.739 -5.940 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.291 -23.816 -4.611 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -2.378 -24.064 -8.249 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -1.908 -25.719 -4.355 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -0.801 -25.712 -9.145 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.325 -27.371 -5.254 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.229 -27.368 -7.650 1.00 1.00 H new ATOM 335 N ILE A 70 -5.400 -25.907 -5.099 1.00 1.00 N ATOM 336 CA ILE A 70 -5.719 -27.350 -5.136 1.00 1.00 C ATOM 337 C ILE A 70 -7.174 -27.591 -5.479 1.00 1.00 C ATOM 338 O ILE A 70 -7.542 -28.654 -5.942 1.00 1.00 O ATOM 339 CB ILE A 70 -5.369 -28.001 -3.787 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.735 -27.090 -2.620 1.00 1.00 C ATOM 341 CG2 ILE A 70 -3.862 -28.392 -3.793 1.00 1.00 C ATOM 342 CD1 ILE A 70 -4.588 -26.175 -2.202 1.00 1.00 C ATOM 0 H ILE A 70 -5.526 -25.408 -4.218 1.00 1.00 H new ATOM 0 HA ILE A 70 -5.117 -27.808 -5.921 1.00 1.00 H new ATOM 0 HB ILE A 70 -5.959 -28.908 -3.651 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -6.597 -26.482 -2.896 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -6.035 -27.701 -1.769 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -3.602 -28.855 -2.841 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -3.672 -29.097 -4.603 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.255 -27.499 -3.940 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -4.907 -25.550 -1.368 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -3.733 -26.779 -1.897 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -4.303 -25.541 -3.042 1.00 1.00 H new ATOM 354 N HIS A 71 -7.968 -26.584 -5.256 1.00 1.00 N ATOM 355 CA HIS A 71 -9.419 -26.724 -5.559 1.00 1.00 C ATOM 356 C HIS A 71 -9.698 -26.355 -7.023 1.00 1.00 C ATOM 357 O HIS A 71 -10.800 -26.521 -7.500 1.00 1.00 O ATOM 358 CB HIS A 71 -10.159 -25.822 -4.569 1.00 1.00 C ATOM 359 CG HIS A 71 -11.688 -25.945 -4.692 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.480 -24.948 -4.427 1.00 1.00 N ATOM 361 CD2 HIS A 71 -12.427 -27.039 -5.072 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.656 -25.473 -4.654 1.00 1.00 C ATOM 363 NE2 HIS A 71 -13.693 -26.723 -5.043 1.00 1.00 N ATOM 0 H HIS A 71 -7.681 -25.680 -4.882 1.00 1.00 H new ATOM 0 HA HIS A 71 -9.763 -27.752 -5.444 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.857 -26.078 -3.553 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.866 -24.786 -4.737 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -12.026 -28.003 -5.349 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.561 -24.898 -4.526 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -14.503 -27.301 -5.266 1.00 1.00 H new ATOM 371 N PHE A 72 -8.698 -25.863 -7.703 1.00 1.00 N ATOM 372 CA PHE A 72 -8.856 -25.475 -9.142 1.00 1.00 C ATOM 373 C PHE A 72 -7.953 -26.397 -9.957 1.00 1.00 C ATOM 374 O PHE A 72 -8.372 -26.941 -10.954 1.00 1.00 O ATOM 375 CB PHE A 72 -8.438 -23.982 -9.362 1.00 1.00 C ATOM 376 CG PHE A 72 -9.560 -23.248 -10.113 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.590 -22.686 -9.379 1.00 1.00 C ATOM 378 CD2 PHE A 72 -9.576 -23.124 -11.489 1.00 1.00 C ATOM 379 CE1 PHE A 72 -11.617 -22.012 -10.001 1.00 1.00 C ATOM 380 CE2 PHE A 72 -10.606 -22.447 -12.116 1.00 1.00 C ATOM 381 CZ PHE A 72 -11.627 -21.891 -11.374 1.00 1.00 C ATOM 0 H PHE A 72 -7.765 -25.710 -7.321 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.897 -25.573 -9.450 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -8.250 -23.499 -8.403 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.510 -23.932 -9.931 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -10.588 -22.777 -8.303 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -8.781 -23.558 -12.077 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.413 -21.579 -9.414 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -10.611 -22.353 -13.192 1.00 1.00 H new ATOM 0 HZ PHE A 72 -12.430 -21.363 -11.866 1.00 1.00 H new ATOM 391 N ARG A 73 -6.732 -26.563 -9.515 1.00 1.00 N ATOM 392 CA ARG A 73 -5.783 -27.459 -10.266 1.00 1.00 C ATOM 393 C ARG A 73 -6.385 -28.847 -10.529 1.00 1.00 C ATOM 394 O ARG A 73 -6.232 -29.397 -11.598 1.00 1.00 O ATOM 395 CB ARG A 73 -4.480 -27.619 -9.451 1.00 1.00 C ATOM 396 CG ARG A 73 -3.485 -28.594 -10.099 1.00 1.00 C ATOM 397 CD ARG A 73 -3.037 -28.074 -11.470 1.00 1.00 C ATOM 398 NE ARG A 73 -2.104 -29.075 -12.058 1.00 1.00 N ATOM 399 CZ ARG A 73 -1.597 -28.859 -13.237 1.00 1.00 C ATOM 400 NH1 ARG A 73 -2.399 -28.848 -14.263 1.00 1.00 N ATOM 401 NH2 ARG A 73 -0.314 -28.663 -13.338 1.00 1.00 N ATOM 0 H ARG A 73 -6.349 -26.125 -8.677 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.581 -26.994 -11.231 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -4.005 -26.644 -9.339 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -4.725 -27.971 -8.449 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -2.618 -28.722 -9.451 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -3.948 -29.575 -10.209 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -3.898 -27.926 -12.122 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -2.544 -27.107 -11.369 1.00 1.00 H new ATOM 0 HE ARG A 73 -1.865 -29.922 -11.542 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -3.398 -29.006 -14.131 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -2.028 -28.681 -15.198 1.00 1.00 H new ATOM 0 HH21 ARG A 73 0.272 -28.681 -12.503 1.00 1.00 H new ATOM 0 HH22 ARG A 73 0.105 -28.492 -14.252 1.00 1.00 H new ATOM 415 N ILE A 74 -7.054 -29.377 -9.540 1.00 1.00 N ATOM 416 CA ILE A 74 -7.679 -30.727 -9.696 1.00 1.00 C ATOM 417 C ILE A 74 -8.955 -30.637 -10.550 1.00 1.00 C ATOM 418 O ILE A 74 -9.522 -31.630 -10.962 1.00 1.00 O ATOM 419 CB ILE A 74 -7.946 -31.253 -8.253 1.00 1.00 C ATOM 420 CG1 ILE A 74 -6.557 -31.323 -7.551 1.00 1.00 C ATOM 421 CG2 ILE A 74 -8.585 -32.660 -8.299 1.00 1.00 C ATOM 422 CD1 ILE A 74 -6.643 -31.932 -6.133 1.00 1.00 C ATOM 0 H ILE A 74 -7.196 -28.936 -8.631 1.00 1.00 H new ATOM 0 HA ILE A 74 -7.028 -31.423 -10.226 1.00 1.00 H new ATOM 0 HB ILE A 74 -8.634 -30.599 -7.718 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -5.876 -31.919 -8.158 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -6.134 -30.320 -7.488 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -8.764 -33.012 -7.283 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -9.531 -32.613 -8.839 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -7.911 -33.349 -8.808 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -5.649 -31.958 -5.687 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -7.302 -31.322 -5.515 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -7.039 -32.945 -6.196 1.00 1.00 H new ATOM 434 N GLY A 75 -9.363 -29.427 -10.792 1.00 1.00 N ATOM 435 CA GLY A 75 -10.586 -29.152 -11.604 1.00 1.00 C ATOM 436 C GLY A 75 -11.357 -28.021 -10.943 1.00 1.00 C ATOM 437 O GLY A 75 -12.099 -27.294 -11.568 1.00 1.00 O ATOM 0 H GLY A 75 -8.889 -28.590 -10.453 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -10.311 -28.879 -12.623 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -11.206 -30.046 -11.670 1.00 1.00 H new HETATM 441 N NH2 A 76 -11.198 -27.843 -9.668 1.00 1.00 N TER 444 NH2 A 76