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 Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.1) USER MOD Single : A 66 GLN : amide:sc= -1.05 X(o=-1,f=-0.84) USER MOD Single : A 71 HIS : no HD1:sc= -0.753 K(o=-0.75,f=-0.14) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 5.332 3.366 6.153 1.00 1.00 C HETATM 2 O ACE A 50A 4.812 2.295 6.396 1.00 1.00 O HETATM 3 CH3 ACE A 50A 6.677 3.727 6.762 1.00 1.00 C HETATM 0 H1 ACE A 50A 7.400 3.907 5.966 1.00 1.00 H new HETATM 0 H2 ACE A 50A 6.572 4.627 7.368 1.00 1.00 H new HETATM 0 H3 ACE A 50A 7.025 2.906 7.389 1.00 1.00 H new ATOM 7 N TYR A 50 4.787 4.256 5.365 1.00 1.00 N ATOM 8 CA TYR A 50 3.460 3.982 4.726 1.00 1.00 C ATOM 9 C TYR A 50 3.675 3.043 3.520 1.00 1.00 C ATOM 10 O TYR A 50 3.475 3.400 2.376 1.00 1.00 O ATOM 11 CB TYR A 50 2.840 5.340 4.285 1.00 1.00 C ATOM 12 CG TYR A 50 1.351 5.148 3.922 1.00 1.00 C ATOM 13 CD1 TYR A 50 0.374 5.245 4.896 1.00 1.00 C ATOM 14 CD2 TYR A 50 0.965 4.878 2.622 1.00 1.00 C ATOM 15 CE1 TYR A 50 -0.959 5.074 4.573 1.00 1.00 C ATOM 16 CE2 TYR A 50 -0.365 4.708 2.303 1.00 1.00 C ATOM 17 CZ TYR A 50 -1.335 4.804 3.276 1.00 1.00 C ATOM 18 OH TYR A 50 -2.665 4.634 2.953 1.00 1.00 O ATOM 0 H TYR A 50 5.200 5.160 5.135 1.00 1.00 H new ATOM 0 HA TYR A 50 2.777 3.495 5.422 1.00 1.00 H new ATOM 0 HB2 TYR A 50 2.936 6.071 5.088 1.00 1.00 H new ATOM 0 HB3 TYR A 50 3.384 5.736 3.427 1.00 1.00 H new ATOM 0 HD1 TYR A 50 0.655 5.456 5.917 1.00 1.00 H new ATOM 0 HD2 TYR A 50 1.714 4.799 1.848 1.00 1.00 H new ATOM 0 HE1 TYR A 50 -1.711 5.153 5.344 1.00 1.00 H new ATOM 0 HE2 TYR A 50 -0.649 4.498 1.282 1.00 1.00 H new ATOM 0 HH TYR A 50 -2.748 4.452 1.994 1.00 1.00 H new ATOM 28 N GLY A 51 4.095 1.847 3.821 1.00 1.00 N ATOM 29 CA GLY A 51 4.342 0.834 2.749 1.00 1.00 C ATOM 30 C GLY A 51 4.462 -0.532 3.400 1.00 1.00 C ATOM 31 O GLY A 51 5.272 -1.348 3.015 1.00 1.00 O ATOM 0 H GLY A 51 4.280 1.522 4.770 1.00 1.00 H new ATOM 0 HA2 GLY A 51 3.526 0.840 2.027 1.00 1.00 H new ATOM 0 HA3 GLY A 51 5.254 1.075 2.202 1.00 1.00 H new ATOM 35 N ASP A 52 3.632 -0.733 4.387 1.00 1.00 N ATOM 36 CA ASP A 52 3.624 -2.027 5.139 1.00 1.00 C ATOM 37 C ASP A 52 2.224 -2.650 5.160 1.00 1.00 C ATOM 38 O ASP A 52 1.909 -3.394 6.065 1.00 1.00 O ATOM 39 CB ASP A 52 4.103 -1.756 6.587 1.00 1.00 C ATOM 40 CG ASP A 52 3.066 -0.909 7.374 1.00 1.00 C ATOM 41 OD1 ASP A 52 2.473 -0.028 6.761 1.00 1.00 O ATOM 42 OD2 ASP A 52 2.926 -1.191 8.553 1.00 1.00 O ATOM 0 H ASP A 52 2.949 -0.048 4.711 1.00 1.00 H new ATOM 0 HA ASP A 52 4.291 -2.732 4.642 1.00 1.00 H new ATOM 0 HB2 ASP A 52 4.268 -2.703 7.101 1.00 1.00 H new ATOM 0 HB3 ASP A 52 5.060 -1.235 6.564 1.00 1.00 H new ATOM 47 N THR A 53 1.410 -2.348 4.182 1.00 1.00 N ATOM 48 CA THR A 53 0.029 -2.933 4.164 1.00 1.00 C ATOM 49 C THR A 53 -0.048 -4.250 3.452 1.00 1.00 C ATOM 50 O THR A 53 -0.796 -5.160 3.772 1.00 1.00 O ATOM 51 CB THR A 53 -0.924 -1.864 3.524 1.00 1.00 C ATOM 52 OG1 THR A 53 -2.196 -2.484 3.397 1.00 1.00 O ATOM 53 CG2 THR A 53 -0.545 -1.511 2.073 1.00 1.00 C ATOM 0 H THR A 53 1.634 -1.730 3.402 1.00 1.00 H new ATOM 0 HA THR A 53 -0.278 -3.159 5.185 1.00 1.00 H new ATOM 0 HB THR A 53 -0.882 -0.972 4.149 1.00 1.00 H new ATOM 0 HG1 THR A 53 -2.830 -1.851 3.001 1.00 1.00 H new ATOM 0 HG21 THR A 53 -1.241 -0.767 1.686 1.00 1.00 H new ATOM 0 HG22 THR A 53 0.467 -1.108 2.049 1.00 1.00 H new ATOM 0 HG23 THR A 53 -0.593 -2.408 1.456 1.00 1.00 H new ATOM 61 N TRP A 54 0.794 -4.307 2.486 1.00 1.00 N ATOM 62 CA TRP A 54 0.859 -5.529 1.659 1.00 1.00 C ATOM 63 C TRP A 54 1.134 -6.799 2.465 1.00 1.00 C ATOM 64 O TRP A 54 0.829 -7.895 2.030 1.00 1.00 O ATOM 65 CB TRP A 54 1.931 -5.317 0.596 1.00 1.00 C ATOM 66 CG TRP A 54 1.427 -4.182 -0.297 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.771 -2.856 -0.255 1.00 1.00 C ATOM 68 CD2 TRP A 54 0.522 -4.291 -1.319 1.00 1.00 C ATOM 69 NE1 TRP A 54 1.143 -2.168 -1.176 1.00 1.00 N ATOM 70 CE2 TRP A 54 0.380 -3.005 -1.836 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.197 -5.352 -1.860 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -0.489 -2.787 -2.905 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.065 -5.134 -2.926 1.00 1.00 C ATOM 74 CH2 TRP A 54 -1.211 -3.849 -3.449 1.00 1.00 C ATOM 0 H TRP A 54 1.444 -3.564 2.227 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.119 -5.687 1.205 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.886 -5.058 1.053 1.00 1.00 H new ATOM 0 HB3 TRP A 54 2.090 -6.227 0.017 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.472 -2.432 0.449 1.00 1.00 H new ATOM 0 HE1 TRP A 54 1.231 -1.166 -1.348 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.082 -6.346 -1.453 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -0.603 -1.793 -3.312 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -1.624 -5.957 -3.347 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -1.884 -3.676 -4.276 1.00 1.00 H new ATOM 85 N ALA A 55 1.700 -6.619 3.627 1.00 1.00 N ATOM 86 CA ALA A 55 1.995 -7.814 4.475 1.00 1.00 C ATOM 87 C ALA A 55 0.651 -8.435 4.888 1.00 1.00 C ATOM 88 O ALA A 55 0.516 -9.634 5.048 1.00 1.00 O ATOM 89 CB ALA A 55 2.787 -7.362 5.710 1.00 1.00 C ATOM 0 H ALA A 55 1.967 -5.717 4.022 1.00 1.00 H new ATOM 0 HA ALA A 55 2.589 -8.551 3.935 1.00 1.00 H new ATOM 0 HB1 ALA A 55 3.008 -8.226 6.337 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.720 -6.895 5.393 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.196 -6.643 6.278 1.00 1.00 H new ATOM 95 N GLY A 56 -0.317 -7.569 5.030 1.00 1.00 N ATOM 96 CA GLY A 56 -1.676 -8.020 5.429 1.00 1.00 C ATOM 97 C GLY A 56 -2.224 -8.701 4.197 1.00 1.00 C ATOM 98 O GLY A 56 -2.740 -9.797 4.258 1.00 1.00 O ATOM 0 H GLY A 56 -0.221 -6.564 4.885 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.634 -8.705 6.276 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.301 -7.179 5.729 1.00 1.00 H new ATOM 102 N VAL A 57 -2.080 -8.024 3.092 1.00 1.00 N ATOM 103 CA VAL A 57 -2.570 -8.569 1.801 1.00 1.00 C ATOM 104 C VAL A 57 -2.078 -10.017 1.585 1.00 1.00 C ATOM 105 O VAL A 57 -2.858 -10.894 1.252 1.00 1.00 O ATOM 106 CB VAL A 57 -2.068 -7.607 0.709 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.457 -8.151 -0.670 1.00 1.00 C ATOM 108 CG2 VAL A 57 -2.702 -6.195 0.899 1.00 1.00 C ATOM 0 H VAL A 57 -1.638 -7.107 3.031 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.658 -8.630 1.778 1.00 1.00 H new ATOM 0 HB VAL A 57 -0.984 -7.525 0.784 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.102 -7.470 -1.443 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.005 -9.132 -0.815 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.542 -8.238 -0.734 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.338 -5.525 0.120 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -3.787 -6.272 0.834 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.424 -5.800 1.876 1.00 1.00 H new ATOM 118 N GLU A 58 -0.804 -10.244 1.779 1.00 1.00 N ATOM 119 CA GLU A 58 -0.303 -11.640 1.577 1.00 1.00 C ATOM 120 C GLU A 58 -0.959 -12.650 2.514 1.00 1.00 C ATOM 121 O GLU A 58 -1.006 -13.828 2.218 1.00 1.00 O ATOM 122 CB GLU A 58 1.222 -11.726 1.813 1.00 1.00 C ATOM 123 CG GLU A 58 1.950 -11.820 0.466 1.00 1.00 C ATOM 124 CD GLU A 58 3.332 -12.465 0.704 1.00 1.00 C ATOM 125 OE1 GLU A 58 3.359 -13.688 0.780 1.00 1.00 O ATOM 126 OE2 GLU A 58 4.275 -11.697 0.799 1.00 1.00 O ATOM 0 H GLU A 58 -0.109 -9.552 2.059 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.557 -11.886 0.546 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.565 -10.849 2.362 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.456 -12.597 2.425 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.369 -12.416 -0.238 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.064 -10.829 0.027 1.00 1.00 H new ATOM 133 N ALA A 59 -1.470 -12.185 3.615 1.00 1.00 N ATOM 134 CA ALA A 59 -2.110 -13.145 4.561 1.00 1.00 C ATOM 135 C ALA A 59 -3.428 -13.608 3.965 1.00 1.00 C ATOM 136 O ALA A 59 -3.992 -14.607 4.356 1.00 1.00 O ATOM 137 CB ALA A 59 -2.332 -12.433 5.907 1.00 1.00 C ATOM 0 H ALA A 59 -1.476 -11.206 3.900 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.476 -14.016 4.726 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.800 -13.122 6.610 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.373 -12.102 6.306 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.981 -11.570 5.759 1.00 1.00 H new ATOM 143 N ILE A 60 -3.869 -12.840 3.013 1.00 1.00 N ATOM 144 CA ILE A 60 -5.140 -13.139 2.323 1.00 1.00 C ATOM 145 C ILE A 60 -4.810 -14.081 1.175 1.00 1.00 C ATOM 146 O ILE A 60 -5.304 -15.187 1.117 1.00 1.00 O ATOM 147 CB ILE A 60 -5.738 -11.809 1.796 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.620 -10.730 2.914 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.219 -12.036 1.426 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.117 -9.376 2.426 1.00 1.00 C ATOM 0 H ILE A 60 -3.390 -12.003 2.681 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.870 -13.604 2.985 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.199 -11.471 0.911 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.197 -11.040 3.785 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.581 -10.646 3.234 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.648 -11.105 1.054 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.288 -12.802 0.653 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.769 -12.362 2.309 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.022 -8.643 3.227 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.522 -9.057 1.570 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.163 -9.457 2.130 1.00 1.00 H new ATOM 162 N ILE A 61 -3.957 -13.623 0.295 1.00 1.00 N ATOM 163 CA ILE A 61 -3.580 -14.460 -0.871 1.00 1.00 C ATOM 164 C ILE A 61 -3.065 -15.813 -0.390 1.00 1.00 C ATOM 165 O ILE A 61 -3.371 -16.817 -1.009 1.00 1.00 O ATOM 166 CB ILE A 61 -2.537 -13.645 -1.698 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.184 -13.606 -1.051 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.056 -12.213 -1.973 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.420 -14.840 -1.496 1.00 1.00 C ATOM 0 H ILE A 61 -3.509 -12.708 0.338 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.429 -14.685 -1.516 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.414 -14.165 -2.648 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.649 -12.701 -1.339 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.280 -13.587 0.035 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.314 -11.662 -2.551 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -3.988 -12.266 -2.536 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.232 -11.702 -1.027 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.570 -14.839 -1.040 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -0.961 -15.734 -1.186 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.320 -14.834 -2.581 1.00 1.00 H new ATOM 181 N ARG A 62 -2.319 -15.824 0.693 1.00 1.00 N ATOM 182 CA ARG A 62 -1.787 -17.120 1.206 1.00 1.00 C ATOM 183 C ARG A 62 -2.894 -18.119 1.507 1.00 1.00 C ATOM 184 O ARG A 62 -2.646 -19.305 1.498 1.00 1.00 O ATOM 185 CB ARG A 62 -0.969 -16.864 2.463 1.00 1.00 C ATOM 186 CG ARG A 62 0.446 -16.399 2.030 1.00 1.00 C ATOM 187 CD ARG A 62 1.244 -16.150 3.287 1.00 1.00 C ATOM 188 NE ARG A 62 2.618 -15.683 2.928 1.00 1.00 N ATOM 189 CZ ARG A 62 3.526 -15.588 3.864 1.00 1.00 C ATOM 190 NH1 ARG A 62 3.616 -14.472 4.531 1.00 1.00 N ATOM 191 NH2 ARG A 62 4.307 -16.609 4.102 1.00 1.00 N ATOM 0 H ARG A 62 -2.061 -14.999 1.235 1.00 1.00 H new ATOM 0 HA ARG A 62 -1.161 -17.555 0.427 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.447 -16.104 3.080 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.904 -17.770 3.066 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.928 -17.158 1.414 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.385 -15.492 1.428 1.00 1.00 H new ATOM 0 HD2 ARG A 62 0.745 -15.402 3.904 1.00 1.00 H new ATOM 0 HD3 ARG A 62 1.303 -17.064 3.879 1.00 1.00 H new ATOM 0 HE ARG A 62 2.845 -15.441 1.963 1.00 1.00 H new ATOM 0 HH11 ARG A 62 2.987 -13.698 4.318 1.00 1.00 H new ATOM 0 HH12 ARG A 62 4.316 -14.372 5.266 1.00 1.00 H new ATOM 0 HH21 ARG A 62 4.204 -17.467 3.560 1.00 1.00 H new ATOM 0 HH22 ARG A 62 5.019 -16.548 4.830 1.00 1.00 H new ATOM 205 N ILE A 63 -4.085 -17.648 1.767 1.00 1.00 N ATOM 206 CA ILE A 63 -5.190 -18.605 2.067 1.00 1.00 C ATOM 207 C ILE A 63 -6.417 -18.395 1.165 1.00 1.00 C ATOM 208 O ILE A 63 -7.381 -19.130 1.213 1.00 1.00 O ATOM 209 CB ILE A 63 -5.492 -18.416 3.562 1.00 1.00 C ATOM 210 CG1 ILE A 63 -6.503 -19.462 3.972 1.00 1.00 C ATOM 211 CG2 ILE A 63 -6.090 -17.034 3.820 1.00 1.00 C ATOM 212 CD1 ILE A 63 -6.392 -19.709 5.460 1.00 1.00 C ATOM 0 H ILE A 63 -4.338 -16.660 1.785 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.900 -19.634 1.856 1.00 1.00 H new ATOM 0 HB ILE A 63 -4.568 -18.512 4.132 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -7.510 -19.129 3.721 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -6.328 -20.388 3.424 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.297 -16.920 4.884 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -5.383 -16.267 3.503 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -7.017 -16.928 3.257 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -7.120 -20.463 5.759 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -5.388 -20.060 5.697 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -6.588 -18.782 5.998 1.00 1.00 H new ATOM 224 N LEU A 64 -6.338 -17.384 0.356 1.00 1.00 N ATOM 225 CA LEU A 64 -7.443 -17.051 -0.577 1.00 1.00 C ATOM 226 C LEU A 64 -7.204 -17.909 -1.808 1.00 1.00 C ATOM 227 O LEU A 64 -7.575 -19.069 -1.870 1.00 1.00 O ATOM 228 CB LEU A 64 -7.356 -15.516 -0.849 1.00 1.00 C ATOM 229 CG LEU A 64 -8.356 -15.034 -1.926 1.00 1.00 C ATOM 230 CD1 LEU A 64 -9.788 -15.020 -1.362 1.00 1.00 C ATOM 231 CD2 LEU A 64 -7.978 -13.614 -2.375 1.00 1.00 C ATOM 0 H LEU A 64 -5.534 -16.758 0.300 1.00 1.00 H new ATOM 0 HA LEU A 64 -8.447 -17.254 -0.204 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -7.543 -14.977 0.080 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -6.343 -15.266 -1.164 1.00 1.00 H new ATOM 0 HG LEU A 64 -8.314 -15.718 -2.774 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -10.479 -14.678 -2.133 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -10.065 -16.026 -1.046 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -9.836 -14.346 -0.507 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -8.682 -13.273 -3.134 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -8.013 -12.940 -1.519 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -6.971 -13.620 -2.791 1.00 1.00 H new ATOM 243 N GLN A 65 -6.554 -17.332 -2.778 1.00 1.00 N ATOM 244 CA GLN A 65 -6.299 -18.121 -3.997 1.00 1.00 C ATOM 245 C GLN A 65 -5.316 -19.250 -3.735 1.00 1.00 C ATOM 246 O GLN A 65 -4.954 -19.936 -4.670 1.00 1.00 O ATOM 247 CB GLN A 65 -5.778 -17.155 -5.105 1.00 1.00 C ATOM 248 CG GLN A 65 -4.346 -16.616 -4.814 1.00 1.00 C ATOM 249 CD GLN A 65 -3.382 -17.206 -5.853 1.00 1.00 C ATOM 250 OE1 GLN A 65 -2.972 -16.548 -6.782 1.00 1.00 O ATOM 251 NE2 GLN A 65 -2.987 -18.440 -5.755 1.00 1.00 N ATOM 0 H GLN A 65 -6.200 -16.375 -2.776 1.00 1.00 H new ATOM 0 HA GLN A 65 -7.224 -18.593 -4.328 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -5.777 -17.675 -6.063 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -6.465 -16.314 -5.200 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -4.334 -15.527 -4.862 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -4.034 -16.894 -3.807 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -3.315 -19.021 -4.983 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -2.349 -18.828 -6.450 1.00 1.00 H new ATOM 260 N GLN A 66 -4.887 -19.465 -2.518 1.00 1.00 N ATOM 261 CA GLN A 66 -3.929 -20.590 -2.335 1.00 1.00 C ATOM 262 C GLN A 66 -4.772 -21.851 -2.200 1.00 1.00 C ATOM 263 O GLN A 66 -4.384 -22.922 -2.627 1.00 1.00 O ATOM 264 CB GLN A 66 -3.119 -20.407 -1.067 1.00 1.00 C ATOM 265 CG GLN A 66 -2.007 -21.478 -1.068 1.00 1.00 C ATOM 266 CD GLN A 66 -1.136 -21.271 0.152 1.00 1.00 C ATOM 267 OE1 GLN A 66 -1.148 -22.044 1.086 1.00 1.00 O ATOM 268 NE2 GLN A 66 -0.357 -20.235 0.186 1.00 1.00 N ATOM 0 H GLN A 66 -5.143 -18.939 -1.682 1.00 1.00 H new ATOM 0 HA GLN A 66 -3.236 -20.640 -3.175 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -2.688 -19.407 -1.029 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.754 -20.514 -0.188 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -2.444 -22.477 -1.056 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.410 -21.402 -1.977 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -0.343 -19.582 -0.597 1.00 1.00 H new ATOM 0 HE22 GLN A 66 0.242 -20.074 0.996 1.00 1.00 H new ATOM 277 N LEU A 67 -5.927 -21.657 -1.621 1.00 1.00 N ATOM 278 CA LEU A 67 -6.847 -22.806 -1.412 1.00 1.00 C ATOM 279 C LEU A 67 -7.467 -23.105 -2.740 1.00 1.00 C ATOM 280 O LEU A 67 -7.687 -24.239 -3.112 1.00 1.00 O ATOM 281 CB LEU A 67 -7.912 -22.420 -0.385 1.00 1.00 C ATOM 282 CG LEU A 67 -7.254 -22.171 0.993 1.00 1.00 C ATOM 283 CD1 LEU A 67 -8.372 -21.826 1.995 1.00 1.00 C ATOM 284 CD2 LEU A 67 -6.527 -23.449 1.510 1.00 1.00 C ATOM 0 H LEU A 67 -6.269 -20.756 -1.286 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.324 -23.684 -1.033 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.437 -21.523 -0.713 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.655 -23.213 -0.304 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.526 -21.366 0.896 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -7.937 -21.645 2.978 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -8.897 -20.931 1.660 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -9.074 -22.657 2.057 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -6.075 -23.243 2.480 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -7.247 -24.261 1.610 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -5.751 -23.738 0.802 1.00 1.00 H new ATOM 296 N LEU A 68 -7.728 -22.049 -3.437 1.00 1.00 N ATOM 297 CA LEU A 68 -8.334 -22.216 -4.766 1.00 1.00 C ATOM 298 C LEU A 68 -7.276 -22.726 -5.678 1.00 1.00 C ATOM 299 O LEU A 68 -7.548 -23.564 -6.499 1.00 1.00 O ATOM 300 CB LEU A 68 -8.867 -20.869 -5.254 1.00 1.00 C ATOM 301 CG LEU A 68 -10.119 -20.458 -4.437 1.00 1.00 C ATOM 302 CD1 LEU A 68 -10.465 -18.989 -4.760 1.00 1.00 C ATOM 303 CD2 LEU A 68 -11.321 -21.345 -4.862 1.00 1.00 C ATOM 0 H LEU A 68 -7.550 -21.088 -3.147 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.168 -22.917 -4.735 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -8.094 -20.107 -5.156 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -9.120 -20.932 -6.312 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.918 -20.580 -3.373 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -11.345 -18.689 -4.191 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -9.624 -18.350 -4.492 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -10.671 -18.890 -5.826 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -12.204 -21.060 -4.290 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.517 -21.207 -5.925 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -11.087 -22.392 -4.669 1.00 1.00 H new ATOM 315 N PHE A 69 -6.075 -22.264 -5.543 1.00 1.00 N ATOM 316 CA PHE A 69 -5.039 -22.768 -6.451 1.00 1.00 C ATOM 317 C PHE A 69 -4.997 -24.249 -6.246 1.00 1.00 C ATOM 318 O PHE A 69 -4.933 -24.984 -7.205 1.00 1.00 O ATOM 319 CB PHE A 69 -3.700 -22.091 -6.084 1.00 1.00 C ATOM 320 CG PHE A 69 -2.498 -22.920 -6.552 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.229 -23.099 -7.891 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.666 -23.498 -5.612 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.139 -23.846 -8.288 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.576 -24.244 -6.006 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.313 -24.417 -7.345 1.00 1.00 C ATOM 0 H PHE A 69 -5.774 -21.573 -4.856 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.238 -22.548 -7.500 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -3.657 -21.100 -6.537 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.647 -21.951 -5.004 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -2.874 -22.653 -8.633 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -1.872 -23.364 -4.560 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -0.933 -23.983 -9.339 1.00 1.00 H new ATOM 0 HE2 PHE A 69 0.070 -24.692 -5.265 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.541 -25.000 -7.657 1.00 1.00 H new ATOM 335 N ILE A 70 -5.081 -24.688 -5.026 1.00 1.00 N ATOM 336 CA ILE A 70 -5.012 -26.158 -4.912 1.00 1.00 C ATOM 337 C ILE A 70 -6.344 -26.858 -5.130 1.00 1.00 C ATOM 338 O ILE A 70 -6.395 -28.032 -5.435 1.00 1.00 O ATOM 339 CB ILE A 70 -4.408 -26.499 -3.536 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.213 -25.919 -2.387 1.00 1.00 C ATOM 341 CG2 ILE A 70 -2.945 -26.003 -3.447 1.00 1.00 C ATOM 342 CD1 ILE A 70 -6.339 -26.878 -1.999 1.00 1.00 C ATOM 0 H ILE A 70 -5.186 -24.144 -4.170 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.378 -26.533 -5.715 1.00 1.00 H new ATOM 0 HB ILE A 70 -4.435 -27.585 -3.444 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -4.563 -25.743 -1.530 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -5.630 -24.954 -2.675 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -2.535 -26.253 -2.468 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -2.350 -26.484 -4.223 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -2.918 -24.922 -3.587 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -6.911 -26.453 -1.174 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -6.996 -27.032 -2.855 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -5.914 -27.833 -1.691 1.00 1.00 H new ATOM 354 N HIS A 71 -7.399 -26.116 -4.973 1.00 1.00 N ATOM 355 CA HIS A 71 -8.753 -26.719 -5.167 1.00 1.00 C ATOM 356 C HIS A 71 -9.173 -26.588 -6.630 1.00 1.00 C ATOM 357 O HIS A 71 -10.112 -27.216 -7.074 1.00 1.00 O ATOM 358 CB HIS A 71 -9.737 -25.983 -4.267 1.00 1.00 C ATOM 359 CG HIS A 71 -11.092 -26.696 -4.286 1.00 1.00 C ATOM 360 ND1 HIS A 71 -11.417 -27.596 -3.410 1.00 1.00 N ATOM 361 CD2 HIS A 71 -12.113 -26.512 -5.179 1.00 1.00 C ATOM 362 CE1 HIS A 71 -12.619 -27.923 -3.807 1.00 1.00 C ATOM 363 NE2 HIS A 71 -13.097 -27.309 -4.861 1.00 1.00 N ATOM 0 H HIS A 71 -7.390 -25.128 -4.721 1.00 1.00 H new ATOM 0 HA HIS A 71 -8.736 -27.778 -4.909 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.352 -25.942 -3.248 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.853 -24.953 -4.605 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -12.106 -25.822 -6.009 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -13.197 -28.672 -3.285 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -14.003 -27.424 -5.315 1.00 1.00 H new ATOM 371 N PHE A 72 -8.454 -25.764 -7.333 1.00 1.00 N ATOM 372 CA PHE A 72 -8.748 -25.526 -8.779 1.00 1.00 C ATOM 373 C PHE A 72 -7.653 -26.034 -9.697 1.00 1.00 C ATOM 374 O PHE A 72 -7.932 -26.752 -10.636 1.00 1.00 O ATOM 375 CB PHE A 72 -8.954 -23.995 -9.017 1.00 1.00 C ATOM 376 CG PHE A 72 -10.384 -23.706 -9.488 1.00 1.00 C ATOM 377 CD1 PHE A 72 -11.430 -23.845 -8.595 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.651 -23.302 -10.781 1.00 1.00 C ATOM 379 CE1 PHE A 72 -12.726 -23.580 -8.984 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.946 -23.037 -11.173 1.00 1.00 C ATOM 381 CZ PHE A 72 -12.983 -23.175 -10.274 1.00 1.00 C ATOM 0 H PHE A 72 -7.663 -25.235 -6.966 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.653 -26.084 -9.020 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -8.752 -23.449 -8.096 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -8.242 -23.639 -9.761 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -11.230 -24.164 -7.583 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.842 -23.193 -11.488 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -13.537 -23.690 -8.279 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -12.149 -22.721 -12.186 1.00 1.00 H new ATOM 0 HZ PHE A 72 -13.997 -22.965 -10.582 1.00 1.00 H new ATOM 391 N ARG A 73 -6.430 -25.677 -9.411 1.00 1.00 N ATOM 392 CA ARG A 73 -5.329 -26.154 -10.313 1.00 1.00 C ATOM 393 C ARG A 73 -5.221 -27.672 -10.317 1.00 1.00 C ATOM 394 O ARG A 73 -4.710 -28.254 -11.253 1.00 1.00 O ATOM 395 CB ARG A 73 -3.987 -25.511 -9.860 1.00 1.00 C ATOM 396 CG ARG A 73 -3.427 -24.638 -10.981 1.00 1.00 C ATOM 397 CD ARG A 73 -2.962 -25.457 -12.201 1.00 1.00 C ATOM 398 NE ARG A 73 -1.754 -26.237 -11.805 1.00 1.00 N ATOM 399 CZ ARG A 73 -0.744 -26.333 -12.629 1.00 1.00 C ATOM 400 NH1 ARG A 73 0.016 -25.291 -12.821 1.00 1.00 N ATOM 401 NH2 ARG A 73 -0.537 -27.469 -13.232 1.00 1.00 N ATOM 0 H ARG A 73 -6.146 -25.096 -8.622 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.559 -25.848 -11.334 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -4.145 -24.911 -8.964 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -3.270 -26.289 -9.600 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -4.190 -23.926 -11.296 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -2.588 -24.057 -10.598 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -3.755 -26.127 -12.534 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -2.731 -24.796 -13.037 1.00 1.00 H new ATOM 0 HE ARG A 73 -1.716 -26.694 -10.894 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -0.182 -24.418 -12.331 1.00 1.00 H new ATOM 0 HH12 ARG A 73 0.808 -25.349 -13.461 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -1.157 -28.260 -13.057 1.00 1.00 H new ATOM 0 HH22 ARG A 73 0.245 -27.568 -13.879 1.00 1.00 H new ATOM 415 N ILE A 74 -5.702 -28.285 -9.270 1.00 1.00 N ATOM 416 CA ILE A 74 -5.649 -29.773 -9.192 1.00 1.00 C ATOM 417 C ILE A 74 -6.915 -30.358 -9.858 1.00 1.00 C ATOM 418 O ILE A 74 -7.028 -31.549 -10.073 1.00 1.00 O ATOM 419 CB ILE A 74 -5.537 -30.138 -7.689 1.00 1.00 C ATOM 420 CG1 ILE A 74 -4.259 -29.427 -7.137 1.00 1.00 C ATOM 421 CG2 ILE A 74 -5.413 -31.659 -7.547 1.00 1.00 C ATOM 422 CD1 ILE A 74 -3.919 -29.868 -5.694 1.00 1.00 C ATOM 0 H ILE A 74 -6.128 -27.822 -8.467 1.00 1.00 H new ATOM 0 HA ILE A 74 -4.794 -30.193 -9.723 1.00 1.00 H new ATOM 0 HB ILE A 74 -6.417 -29.816 -7.132 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -3.414 -29.645 -7.790 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -4.408 -28.348 -7.159 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -5.334 -31.921 -6.492 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -6.294 -32.137 -7.974 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -4.522 -32.002 -8.074 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -3.024 -29.346 -5.356 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -4.752 -29.625 -5.034 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -3.742 -30.943 -5.674 1.00 1.00 H new ATOM 434 N GLY A 75 -7.842 -29.497 -10.172 1.00 1.00 N ATOM 435 CA GLY A 75 -9.120 -29.933 -10.826 1.00 1.00 C ATOM 436 C GLY A 75 -10.301 -29.173 -10.241 1.00 1.00 C ATOM 437 O GLY A 75 -11.236 -28.811 -10.922 1.00 1.00 O ATOM 0 H GLY A 75 -7.772 -28.494 -10.003 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -9.064 -29.759 -11.901 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -9.262 -31.004 -10.683 1.00 1.00 H new HETATM 441 N NH2 A 76 -10.294 -28.909 -8.973 1.00 1.00 N TER 444 NH2 A 76