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= 0.653 K(o=0.65,f=-7.1!) USER MOD Single : A 66 GLN : amide:sc= -1.22 K(o=-1.2,f=-10!) USER MOD Single : A 71 HIS : no HD1:sc= -0.33 X(o=-0.33,f=-0.00057) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 6.594 4.390 4.538 1.00 1.00 C HETATM 2 O ACE A 50A 5.476 4.781 4.281 1.00 1.00 O HETATM 3 CH3 ACE A 50A 7.798 4.944 3.788 1.00 1.00 C HETATM 0 H1 ACE A 50A 8.481 5.416 4.494 1.00 1.00 H new HETATM 0 H2 ACE A 50A 8.312 4.132 3.274 1.00 1.00 H new HETATM 0 H3 ACE A 50A 7.464 5.681 3.058 1.00 1.00 H new ATOM 7 N TYR A 50 6.846 3.485 5.446 1.00 1.00 N ATOM 8 CA TYR A 50 5.772 2.832 6.284 1.00 1.00 C ATOM 9 C TYR A 50 4.661 2.093 5.528 1.00 1.00 C ATOM 10 O TYR A 50 3.817 1.452 6.122 1.00 1.00 O ATOM 11 CB TYR A 50 5.093 3.899 7.191 1.00 1.00 C ATOM 12 CG TYR A 50 6.114 4.581 8.115 1.00 1.00 C ATOM 13 CD1 TYR A 50 6.775 5.721 7.703 1.00 1.00 C ATOM 14 CD2 TYR A 50 6.381 4.070 9.370 1.00 1.00 C ATOM 15 CE1 TYR A 50 7.688 6.336 8.534 1.00 1.00 C ATOM 16 CE2 TYR A 50 7.294 4.688 10.199 1.00 1.00 C ATOM 17 CZ TYR A 50 7.952 5.826 9.784 1.00 1.00 C ATOM 18 OH TYR A 50 8.868 6.453 10.601 1.00 1.00 O ATOM 0 H TYR A 50 7.787 3.153 5.656 1.00 1.00 H new ATOM 0 HA TYR A 50 6.312 2.068 6.843 1.00 1.00 H new ATOM 0 HB2 TYR A 50 4.604 4.649 6.569 1.00 1.00 H new ATOM 0 HB3 TYR A 50 4.315 3.427 7.791 1.00 1.00 H new ATOM 0 HD1 TYR A 50 6.576 6.133 6.725 1.00 1.00 H new ATOM 0 HD2 TYR A 50 5.871 3.179 9.705 1.00 1.00 H new ATOM 0 HE1 TYR A 50 8.200 7.226 8.200 1.00 1.00 H new ATOM 0 HE2 TYR A 50 7.494 4.278 11.178 1.00 1.00 H new ATOM 0 HH TYR A 50 8.937 5.967 11.449 1.00 1.00 H new ATOM 28 N GLY A 51 4.685 2.178 4.237 1.00 1.00 N ATOM 29 CA GLY A 51 3.656 1.512 3.367 1.00 1.00 C ATOM 30 C GLY A 51 3.776 -0.009 3.290 1.00 1.00 C ATOM 31 O GLY A 51 3.532 -0.601 2.259 1.00 1.00 O ATOM 0 H GLY A 51 5.395 2.696 3.719 1.00 1.00 H new ATOM 0 HA2 GLY A 51 2.664 1.767 3.740 1.00 1.00 H new ATOM 0 HA3 GLY A 51 3.732 1.921 2.359 1.00 1.00 H new ATOM 35 N ASP A 52 4.131 -0.631 4.378 1.00 1.00 N ATOM 36 CA ASP A 52 4.279 -2.126 4.390 1.00 1.00 C ATOM 37 C ASP A 52 2.938 -2.767 4.770 1.00 1.00 C ATOM 38 O ASP A 52 2.873 -3.857 5.304 1.00 1.00 O ATOM 39 CB ASP A 52 5.373 -2.504 5.416 1.00 1.00 C ATOM 40 CG ASP A 52 6.698 -1.811 5.051 1.00 1.00 C ATOM 41 OD1 ASP A 52 6.768 -0.623 5.341 1.00 1.00 O ATOM 42 OD2 ASP A 52 7.558 -2.488 4.509 1.00 1.00 O ATOM 0 H ASP A 52 4.328 -0.172 5.268 1.00 1.00 H new ATOM 0 HA ASP A 52 4.569 -2.489 3.404 1.00 1.00 H new ATOM 0 HB2 ASP A 52 5.062 -2.208 6.418 1.00 1.00 H new ATOM 0 HB3 ASP A 52 5.511 -3.585 5.432 1.00 1.00 H new ATOM 47 N THR A 53 1.871 -2.078 4.453 1.00 1.00 N ATOM 48 CA THR A 53 0.504 -2.576 4.775 1.00 1.00 C ATOM 49 C THR A 53 0.230 -3.845 4.023 1.00 1.00 C ATOM 50 O THR A 53 -0.544 -4.714 4.388 1.00 1.00 O ATOM 51 CB THR A 53 -0.486 -1.411 4.426 1.00 1.00 C ATOM 52 OG1 THR A 53 -1.794 -1.855 4.751 1.00 1.00 O ATOM 53 CG2 THR A 53 -0.546 -1.123 2.911 1.00 1.00 C ATOM 0 H THR A 53 1.893 -1.176 3.977 1.00 1.00 H new ATOM 0 HA THR A 53 0.388 -2.835 5.827 1.00 1.00 H new ATOM 0 HB THR A 53 -0.151 -0.526 4.966 1.00 1.00 H new ATOM 0 HG1 THR A 53 -2.440 -1.147 4.546 1.00 1.00 H new ATOM 0 HG21 THR A 53 -1.245 -0.308 2.723 1.00 1.00 H new ATOM 0 HG22 THR A 53 0.445 -0.840 2.555 1.00 1.00 H new ATOM 0 HG23 THR A 53 -0.880 -2.017 2.384 1.00 1.00 H new ATOM 61 N TRP A 54 0.948 -3.902 2.954 1.00 1.00 N ATOM 62 CA TRP A 54 0.828 -5.068 2.073 1.00 1.00 C ATOM 63 C TRP A 54 1.126 -6.383 2.791 1.00 1.00 C ATOM 64 O TRP A 54 0.713 -7.437 2.342 1.00 1.00 O ATOM 65 CB TRP A 54 1.775 -4.877 0.890 1.00 1.00 C ATOM 66 CG TRP A 54 1.244 -3.706 0.062 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.628 -2.390 0.108 1.00 1.00 C ATOM 68 CD2 TRP A 54 0.265 -3.771 -0.897 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.954 -1.668 -0.751 1.00 1.00 N ATOM 70 CE2 TRP A 54 0.125 -2.470 -1.372 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.522 -4.795 -1.416 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -0.807 -2.195 -2.373 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.452 -4.521 -2.415 1.00 1.00 C ATOM 74 CH2 TRP A 54 -1.596 -3.222 -2.895 1.00 1.00 C ATOM 0 H TRP A 54 1.613 -3.190 2.653 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.205 -5.136 1.732 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.787 -4.673 1.238 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.822 -5.783 0.286 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.389 -2.000 0.768 1.00 1.00 H new ATOM 0 HE1 TRP A 54 1.056 -0.665 -0.908 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.411 -5.803 -1.043 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -0.918 -1.187 -2.744 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.062 -5.316 -2.818 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.317 -3.009 -3.670 1.00 1.00 H new ATOM 85 N ALA A 55 1.830 -6.301 3.890 1.00 1.00 N ATOM 86 CA ALA A 55 2.141 -7.562 4.631 1.00 1.00 C ATOM 87 C ALA A 55 0.818 -8.190 5.099 1.00 1.00 C ATOM 88 O ALA A 55 0.706 -9.391 5.259 1.00 1.00 O ATOM 89 CB ALA A 55 3.029 -7.218 5.833 1.00 1.00 C ATOM 0 H ALA A 55 2.195 -5.441 4.299 1.00 1.00 H new ATOM 0 HA ALA A 55 2.668 -8.272 3.993 1.00 1.00 H new ATOM 0 HB1 ALA A 55 3.264 -8.129 6.384 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.952 -6.757 5.483 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.502 -6.524 6.488 1.00 1.00 H new ATOM 95 N GLY A 56 -0.159 -7.342 5.292 1.00 1.00 N ATOM 96 CA GLY A 56 -1.495 -7.822 5.747 1.00 1.00 C ATOM 97 C GLY A 56 -2.088 -8.518 4.541 1.00 1.00 C ATOM 98 O GLY A 56 -2.514 -9.651 4.614 1.00 1.00 O ATOM 0 H GLY A 56 -0.087 -6.334 5.153 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.403 -8.504 6.592 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.123 -6.993 6.074 1.00 1.00 H new ATOM 102 N VAL A 57 -2.082 -7.803 3.453 1.00 1.00 N ATOM 103 CA VAL A 57 -2.623 -8.322 2.171 1.00 1.00 C ATOM 104 C VAL A 57 -2.081 -9.734 1.901 1.00 1.00 C ATOM 105 O VAL A 57 -2.816 -10.674 1.640 1.00 1.00 O ATOM 106 CB VAL A 57 -2.202 -7.314 1.085 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.666 -7.801 -0.289 1.00 1.00 C ATOM 108 CG2 VAL A 57 -2.828 -5.930 1.369 1.00 1.00 C ATOM 0 H VAL A 57 -1.714 -6.853 3.399 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.709 -8.415 2.190 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.115 -7.229 1.095 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.364 -7.082 -1.051 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.213 -8.769 -0.504 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.752 -7.899 -0.293 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.523 -5.227 0.594 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -3.915 -6.016 1.373 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.489 -5.570 2.340 1.00 1.00 H new ATOM 118 N GLU A 58 -0.783 -9.838 1.979 1.00 1.00 N ATOM 119 CA GLU A 58 -0.157 -11.171 1.732 1.00 1.00 C ATOM 120 C GLU A 58 -0.677 -12.257 2.657 1.00 1.00 C ATOM 121 O GLU A 58 -0.612 -13.421 2.316 1.00 1.00 O ATOM 122 CB GLU A 58 1.371 -11.030 1.898 1.00 1.00 C ATOM 123 CG GLU A 58 2.034 -10.960 0.508 1.00 1.00 C ATOM 124 CD GLU A 58 1.947 -12.317 -0.250 1.00 1.00 C ATOM 125 OE1 GLU A 58 1.786 -13.347 0.390 1.00 1.00 O ATOM 126 OE2 GLU A 58 2.051 -12.231 -1.464 1.00 1.00 O ATOM 0 H GLU A 58 -0.139 -9.078 2.198 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.419 -11.479 0.720 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.604 -10.132 2.470 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.766 -11.877 2.459 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.552 -10.182 -0.085 1.00 1.00 H new ATOM 0 HG3 GLU A 58 3.080 -10.674 0.619 1.00 1.00 H new ATOM 133 N ALA A 59 -1.195 -11.878 3.788 1.00 1.00 N ATOM 134 CA ALA A 59 -1.712 -12.927 4.719 1.00 1.00 C ATOM 135 C ALA A 59 -3.096 -13.370 4.248 1.00 1.00 C ATOM 136 O ALA A 59 -3.583 -14.416 4.626 1.00 1.00 O ATOM 137 CB ALA A 59 -1.778 -12.334 6.134 1.00 1.00 C ATOM 0 H ALA A 59 -1.284 -10.913 4.108 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.055 -13.797 4.730 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.154 -13.087 6.827 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.781 -12.021 6.444 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.446 -11.473 6.137 1.00 1.00 H new ATOM 143 N ILE A 60 -3.684 -12.541 3.433 1.00 1.00 N ATOM 144 CA ILE A 60 -5.038 -12.841 2.895 1.00 1.00 C ATOM 145 C ILE A 60 -4.845 -13.657 1.619 1.00 1.00 C ATOM 146 O ILE A 60 -5.434 -14.706 1.457 1.00 1.00 O ATOM 147 CB ILE A 60 -5.783 -11.510 2.569 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.505 -10.468 3.685 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.304 -11.788 2.512 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.067 -9.099 3.304 1.00 1.00 C ATOM 0 H ILE A 60 -3.280 -11.660 3.114 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.633 -13.395 3.622 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.433 -11.122 1.612 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -5.954 -10.802 4.620 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.431 -10.390 3.856 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.835 -10.863 2.285 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.510 -12.525 1.736 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.640 -12.172 3.475 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -5.860 -8.386 4.102 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.598 -8.757 2.381 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.144 -9.176 3.157 1.00 1.00 H new ATOM 162 N ILE A 61 -4.003 -13.158 0.746 1.00 1.00 N ATOM 163 CA ILE A 61 -3.751 -13.869 -0.534 1.00 1.00 C ATOM 164 C ILE A 61 -3.201 -15.265 -0.240 1.00 1.00 C ATOM 165 O ILE A 61 -3.575 -16.208 -0.914 1.00 1.00 O ATOM 166 CB ILE A 61 -2.791 -12.968 -1.379 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.364 -12.995 -0.921 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.318 -11.514 -1.472 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.694 -14.192 -1.577 1.00 1.00 C ATOM 0 H ILE A 61 -3.483 -12.289 0.870 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.660 -14.029 -1.115 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.789 -13.406 -2.377 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.855 -12.072 -1.198 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.312 -13.074 0.165 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.628 -10.914 -2.066 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.300 -11.512 -1.945 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.397 -11.091 -0.471 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.349 -14.242 -1.264 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -1.207 -15.106 -1.277 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.743 -14.088 -2.661 1.00 1.00 H new ATOM 181 N ARG A 62 -2.336 -15.385 0.746 1.00 1.00 N ATOM 182 CA ARG A 62 -1.774 -16.730 1.072 1.00 1.00 C ATOM 183 C ARG A 62 -2.907 -17.746 1.252 1.00 1.00 C ATOM 184 O ARG A 62 -2.751 -18.906 0.934 1.00 1.00 O ATOM 185 CB ARG A 62 -0.929 -16.610 2.369 1.00 1.00 C ATOM 186 CG ARG A 62 -0.101 -17.899 2.589 1.00 1.00 C ATOM 187 CD ARG A 62 -0.862 -18.970 3.428 1.00 1.00 C ATOM 188 NE ARG A 62 -0.397 -20.336 3.021 1.00 1.00 N ATOM 189 CZ ARG A 62 0.784 -20.804 3.332 1.00 1.00 C ATOM 190 NH1 ARG A 62 1.234 -20.728 4.554 1.00 1.00 N ATOM 191 NH2 ARG A 62 1.473 -21.347 2.370 1.00 1.00 N ATOM 0 H ARG A 62 -2.002 -14.618 1.329 1.00 1.00 H new ATOM 0 HA ARG A 62 -1.140 -17.079 0.257 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -0.264 -15.749 2.300 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -1.584 -16.439 3.224 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.165 -18.324 1.621 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.832 -17.645 3.093 1.00 1.00 H new ATOM 0 HD2 ARG A 62 -0.681 -18.813 4.491 1.00 1.00 H new ATOM 0 HD3 ARG A 62 -1.937 -18.877 3.271 1.00 1.00 H new ATOM 0 HE ARG A 62 -1.029 -20.925 2.479 1.00 1.00 H new ATOM 0 HH11 ARG A 62 0.663 -20.299 5.282 1.00 1.00 H new ATOM 0 HH12 ARG A 62 2.157 -21.097 4.781 1.00 1.00 H new ATOM 0 HH21 ARG A 62 1.085 -21.392 1.428 1.00 1.00 H new ATOM 0 HH22 ARG A 62 2.400 -21.728 2.559 1.00 1.00 H new ATOM 205 N ILE A 63 -4.022 -17.289 1.755 1.00 1.00 N ATOM 206 CA ILE A 63 -5.166 -18.216 1.962 1.00 1.00 C ATOM 207 C ILE A 63 -6.372 -17.821 1.104 1.00 1.00 C ATOM 208 O ILE A 63 -7.506 -18.156 1.389 1.00 1.00 O ATOM 209 CB ILE A 63 -5.430 -18.196 3.495 1.00 1.00 C ATOM 210 CG1 ILE A 63 -6.544 -19.178 3.828 1.00 1.00 C ATOM 211 CG2 ILE A 63 -5.849 -16.800 3.965 1.00 1.00 C ATOM 212 CD1 ILE A 63 -6.325 -19.735 5.218 1.00 1.00 C ATOM 0 H ILE A 63 -4.188 -16.321 2.029 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.952 -19.234 1.636 1.00 1.00 H new ATOM 0 HB ILE A 63 -4.507 -18.476 4.003 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -7.512 -18.679 3.772 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -6.560 -19.988 3.098 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.027 -16.816 5.040 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -5.056 -16.087 3.739 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.763 -16.502 3.451 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -7.122 -20.439 5.458 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -5.364 -20.248 5.257 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -6.331 -18.920 5.942 1.00 1.00 H new ATOM 224 N LEU A 64 -6.082 -17.106 0.053 1.00 1.00 N ATOM 225 CA LEU A 64 -7.173 -16.676 -0.853 1.00 1.00 C ATOM 226 C LEU A 64 -7.175 -17.742 -1.943 1.00 1.00 C ATOM 227 O LEU A 64 -7.455 -18.894 -1.663 1.00 1.00 O ATOM 228 CB LEU A 64 -6.836 -15.252 -1.378 1.00 1.00 C ATOM 229 CG LEU A 64 -7.985 -14.667 -2.239 1.00 1.00 C ATOM 230 CD1 LEU A 64 -9.288 -14.539 -1.413 1.00 1.00 C ATOM 231 CD2 LEU A 64 -7.582 -13.270 -2.747 1.00 1.00 C ATOM 0 H LEU A 64 -5.144 -16.805 -0.213 1.00 1.00 H new ATOM 0 HA LEU A 64 -8.159 -16.600 -0.396 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -6.642 -14.590 -0.534 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -5.922 -15.290 -1.970 1.00 1.00 H new ATOM 0 HG LEU A 64 -8.163 -15.342 -3.076 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -10.078 -14.126 -2.041 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -9.588 -15.523 -1.052 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -9.117 -13.878 -0.564 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -8.388 -12.857 -3.353 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -7.394 -12.614 -1.897 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -6.678 -13.349 -3.351 1.00 1.00 H new ATOM 243 N GLN A 65 -6.846 -17.394 -3.154 1.00 1.00 N ATOM 244 CA GLN A 65 -6.857 -18.431 -4.208 1.00 1.00 C ATOM 245 C GLN A 65 -5.757 -19.475 -4.029 1.00 1.00 C ATOM 246 O GLN A 65 -5.419 -20.142 -4.983 1.00 1.00 O ATOM 247 CB GLN A 65 -6.727 -17.742 -5.613 1.00 1.00 C ATOM 248 CG GLN A 65 -5.303 -17.167 -5.947 1.00 1.00 C ATOM 249 CD GLN A 65 -4.928 -15.906 -5.158 1.00 1.00 C ATOM 250 OE1 GLN A 65 -5.717 -15.311 -4.455 1.00 1.00 O ATOM 251 NE2 GLN A 65 -3.716 -15.445 -5.238 1.00 1.00 N ATOM 0 H GLN A 65 -6.576 -16.456 -3.451 1.00 1.00 H new ATOM 0 HA GLN A 65 -7.804 -18.965 -4.132 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -6.998 -18.466 -6.381 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -7.452 -16.930 -5.670 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -4.558 -17.938 -5.751 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -5.256 -16.942 -7.012 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -3.027 -15.921 -5.820 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -3.454 -14.607 -4.719 1.00 1.00 H new ATOM 260 N GLN A 66 -5.213 -19.630 -2.851 1.00 1.00 N ATOM 261 CA GLN A 66 -4.142 -20.659 -2.712 1.00 1.00 C ATOM 262 C GLN A 66 -4.854 -22.013 -2.580 1.00 1.00 C ATOM 263 O GLN A 66 -4.439 -23.019 -3.124 1.00 1.00 O ATOM 264 CB GLN A 66 -3.303 -20.326 -1.460 1.00 1.00 C ATOM 265 CG GLN A 66 -2.052 -21.240 -1.435 1.00 1.00 C ATOM 266 CD GLN A 66 -1.039 -20.712 -0.424 1.00 1.00 C ATOM 267 OE1 GLN A 66 -0.762 -21.321 0.585 1.00 1.00 O ATOM 268 NE2 GLN A 66 -0.453 -19.577 -0.656 1.00 1.00 N ATOM 0 H GLN A 66 -5.452 -19.110 -2.007 1.00 1.00 H new ATOM 0 HA GLN A 66 -3.465 -20.684 -3.566 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.004 -19.278 -1.475 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.897 -20.475 -0.558 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -2.341 -22.258 -1.175 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.601 -21.280 -2.427 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -0.675 -19.052 -1.502 1.00 1.00 H new ATOM 0 HE22 GLN A 66 0.230 -19.211 0.007 1.00 1.00 H new ATOM 277 N LEU A 67 -5.949 -21.975 -1.867 1.00 1.00 N ATOM 278 CA LEU A 67 -6.759 -23.211 -1.632 1.00 1.00 C ATOM 279 C LEU A 67 -7.512 -23.499 -2.914 1.00 1.00 C ATOM 280 O LEU A 67 -7.768 -24.617 -3.311 1.00 1.00 O ATOM 281 CB LEU A 67 -7.744 -22.953 -0.481 1.00 1.00 C ATOM 282 CG LEU A 67 -6.996 -22.523 0.807 1.00 1.00 C ATOM 283 CD1 LEU A 67 -8.036 -22.260 1.909 1.00 1.00 C ATOM 284 CD2 LEU A 67 -6.023 -23.627 1.287 1.00 1.00 C ATOM 0 H LEU A 67 -6.322 -21.131 -1.432 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.129 -24.059 -1.363 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.452 -22.176 -0.771 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.324 -23.855 -0.285 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.416 -21.626 0.593 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -7.528 -21.956 2.824 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -8.712 -21.467 1.589 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -8.606 -23.170 2.096 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -5.514 -23.295 2.192 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -6.583 -24.538 1.499 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -5.286 -23.826 0.509 1.00 1.00 H new ATOM 296 N LEU A 68 -7.848 -22.420 -3.545 1.00 1.00 N ATOM 297 CA LEU A 68 -8.584 -22.525 -4.814 1.00 1.00 C ATOM 298 C LEU A 68 -7.627 -22.917 -5.891 1.00 1.00 C ATOM 299 O LEU A 68 -7.992 -23.677 -6.757 1.00 1.00 O ATOM 300 CB LEU A 68 -9.220 -21.174 -5.135 1.00 1.00 C ATOM 301 CG LEU A 68 -10.243 -20.751 -4.040 1.00 1.00 C ATOM 302 CD1 LEU A 68 -10.779 -19.332 -4.358 1.00 1.00 C ATOM 303 CD2 LEU A 68 -11.445 -21.732 -4.021 1.00 1.00 C ATOM 0 H LEU A 68 -7.643 -21.470 -3.234 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.370 -23.277 -4.740 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -8.442 -20.415 -5.220 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -9.721 -21.227 -6.102 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.742 -20.764 -3.072 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -11.495 -19.034 -3.593 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -9.950 -18.625 -4.374 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -11.269 -19.338 -5.331 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -12.153 -21.425 -3.251 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.939 -21.722 -4.993 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -11.089 -22.739 -3.806 1.00 1.00 H new ATOM 315 N PHE A 69 -6.428 -22.429 -5.832 1.00 1.00 N ATOM 316 CA PHE A 69 -5.457 -22.790 -6.880 1.00 1.00 C ATOM 317 C PHE A 69 -5.218 -24.248 -6.751 1.00 1.00 C ATOM 318 O PHE A 69 -5.065 -24.896 -7.762 1.00 1.00 O ATOM 319 CB PHE A 69 -4.143 -22.008 -6.668 1.00 1.00 C ATOM 320 CG PHE A 69 -2.950 -22.753 -7.286 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.833 -22.892 -8.653 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.979 -23.295 -6.464 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.758 -23.563 -9.195 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.903 -23.966 -7.006 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.790 -24.101 -8.373 1.00 1.00 C ATOM 0 H PHE A 69 -6.082 -21.800 -5.107 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.832 -22.544 -7.873 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -4.229 -21.018 -7.116 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.971 -21.862 -5.602 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -3.588 -22.473 -9.302 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -2.064 -23.192 -5.392 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -1.673 -23.668 -10.267 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.148 -24.386 -6.358 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.053 -24.626 -8.799 1.00 1.00 H new ATOM 335 N ILE A 70 -5.203 -24.752 -5.551 1.00 1.00 N ATOM 336 CA ILE A 70 -4.953 -26.201 -5.491 1.00 1.00 C ATOM 337 C ILE A 70 -6.237 -26.960 -5.750 1.00 1.00 C ATOM 338 O ILE A 70 -6.222 -28.055 -6.286 1.00 1.00 O ATOM 339 CB ILE A 70 -4.302 -26.506 -4.113 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.153 -26.061 -2.947 1.00 1.00 C ATOM 341 CG2 ILE A 70 -2.939 -25.771 -4.028 1.00 1.00 C ATOM 342 CD1 ILE A 70 -6.191 -27.122 -2.603 1.00 1.00 C ATOM 0 H ILE A 70 -5.343 -24.259 -4.669 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.263 -26.531 -6.268 1.00 1.00 H new ATOM 0 HB ILE A 70 -4.186 -27.588 -4.046 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -4.520 -25.870 -2.080 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -5.651 -25.123 -3.191 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -2.473 -25.978 -3.065 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -2.287 -26.120 -4.829 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.097 -24.698 -4.131 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -6.793 -26.782 -1.761 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -6.836 -27.293 -3.465 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -5.687 -28.051 -2.337 1.00 1.00 H new ATOM 354 N HIS A 71 -7.334 -26.350 -5.382 1.00 1.00 N ATOM 355 CA HIS A 71 -8.630 -27.054 -5.616 1.00 1.00 C ATOM 356 C HIS A 71 -8.839 -27.142 -7.120 1.00 1.00 C ATOM 357 O HIS A 71 -9.364 -28.106 -7.634 1.00 1.00 O ATOM 358 CB HIS A 71 -9.800 -26.268 -4.962 1.00 1.00 C ATOM 359 CG HIS A 71 -11.116 -27.069 -5.055 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.275 -26.529 -4.800 1.00 1.00 N ATOM 361 CD2 HIS A 71 -11.287 -28.395 -5.395 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.089 -27.534 -4.993 1.00 1.00 C ATOM 363 NE2 HIS A 71 -12.561 -28.677 -5.351 1.00 1.00 N ATOM 0 H HIS A 71 -7.391 -25.430 -4.946 1.00 1.00 H new ATOM 0 HA HIS A 71 -8.606 -28.049 -5.171 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.567 -26.062 -3.917 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.919 -25.305 -5.458 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -10.498 -29.085 -5.655 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.156 -27.425 -4.862 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -13.027 -29.563 -5.546 1.00 1.00 H new ATOM 371 N PHE A 72 -8.403 -26.106 -7.766 1.00 1.00 N ATOM 372 CA PHE A 72 -8.515 -26.005 -9.255 1.00 1.00 C ATOM 373 C PHE A 72 -7.426 -26.822 -9.948 1.00 1.00 C ATOM 374 O PHE A 72 -7.700 -27.562 -10.869 1.00 1.00 O ATOM 375 CB PHE A 72 -8.415 -24.506 -9.664 1.00 1.00 C ATOM 376 CG PHE A 72 -9.842 -23.933 -9.788 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.517 -24.023 -10.993 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.476 -23.330 -8.715 1.00 1.00 C ATOM 379 CE1 PHE A 72 -11.796 -23.522 -11.122 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.756 -22.829 -8.845 1.00 1.00 C ATOM 381 CZ PHE A 72 -12.418 -22.924 -10.049 1.00 1.00 C ATOM 0 H PHE A 72 -7.962 -25.301 -7.321 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.476 -26.412 -9.569 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.847 -23.948 -8.920 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.884 -24.407 -10.611 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -10.038 -24.490 -11.841 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.964 -23.251 -7.767 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.311 -23.599 -12.068 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -12.240 -22.361 -8.000 1.00 1.00 H new ATOM 0 HZ PHE A 72 -13.419 -22.532 -10.151 1.00 1.00 H new ATOM 391 N ARG A 73 -6.215 -26.659 -9.482 1.00 1.00 N ATOM 392 CA ARG A 73 -5.058 -27.406 -10.078 1.00 1.00 C ATOM 393 C ARG A 73 -5.396 -28.898 -10.173 1.00 1.00 C ATOM 394 O ARG A 73 -5.096 -29.536 -11.163 1.00 1.00 O ATOM 395 CB ARG A 73 -3.804 -27.206 -9.182 1.00 1.00 C ATOM 396 CG ARG A 73 -2.537 -27.936 -9.727 1.00 1.00 C ATOM 397 CD ARG A 73 -1.687 -27.028 -10.650 1.00 1.00 C ATOM 398 NE ARG A 73 -2.468 -26.624 -11.857 1.00 1.00 N ATOM 399 CZ ARG A 73 -1.998 -26.897 -13.043 1.00 1.00 C ATOM 400 NH1 ARG A 73 -2.185 -28.090 -13.532 1.00 1.00 N ATOM 401 NH2 ARG A 73 -1.358 -25.969 -13.693 1.00 1.00 N ATOM 0 H ARG A 73 -5.973 -26.038 -8.710 1.00 1.00 H new ATOM 0 HA ARG A 73 -4.855 -27.025 -11.079 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -3.593 -26.140 -9.096 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -4.021 -27.570 -8.178 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -1.926 -28.273 -8.890 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -2.842 -28.826 -10.277 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -1.369 -26.141 -10.103 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -0.783 -27.555 -10.955 1.00 1.00 H new ATOM 0 HE ARG A 73 -3.360 -26.140 -11.755 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -2.691 -28.790 -12.989 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -1.826 -28.324 -14.457 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -1.231 -25.048 -13.274 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -0.983 -26.163 -14.622 1.00 1.00 H new ATOM 415 N ILE A 74 -6.005 -29.409 -9.133 1.00 1.00 N ATOM 416 CA ILE A 74 -6.382 -30.848 -9.114 1.00 1.00 C ATOM 417 C ILE A 74 -7.869 -31.076 -9.465 1.00 1.00 C ATOM 418 O ILE A 74 -8.205 -32.030 -10.139 1.00 1.00 O ATOM 419 CB ILE A 74 -6.038 -31.372 -7.698 1.00 1.00 C ATOM 420 CG1 ILE A 74 -4.572 -30.931 -7.354 1.00 1.00 C ATOM 421 CG2 ILE A 74 -6.130 -32.907 -7.724 1.00 1.00 C ATOM 422 CD1 ILE A 74 -4.095 -31.506 -6.004 1.00 1.00 C ATOM 0 H ILE A 74 -6.257 -28.886 -8.294 1.00 1.00 H new ATOM 0 HA ILE A 74 -5.830 -31.394 -9.879 1.00 1.00 H new ATOM 0 HB ILE A 74 -6.723 -30.974 -6.950 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -3.899 -31.261 -8.146 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -4.519 -29.843 -7.323 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -5.892 -33.303 -6.737 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -7.141 -33.206 -8.001 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -5.423 -33.302 -8.453 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -3.075 -31.175 -5.807 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -4.751 -31.155 -5.207 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -4.121 -32.595 -6.043 1.00 1.00 H new ATOM 434 N GLY A 75 -8.732 -30.209 -9.013 1.00 1.00 N ATOM 435 CA GLY A 75 -10.200 -30.355 -9.302 1.00 1.00 C ATOM 436 C GLY A 75 -10.550 -29.988 -10.742 1.00 1.00 C ATOM 437 O GLY A 75 -11.508 -29.295 -11.017 1.00 1.00 O ATOM 0 H GLY A 75 -8.487 -29.395 -8.449 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -10.505 -31.383 -9.108 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -10.766 -29.720 -8.620 1.00 1.00 H new HETATM 441 N NH2 A 76 -9.804 -30.427 -11.709 1.00 1.00 N TER 444 NH2 A 76