USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 190 hydrogens (0 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 1 GLU N :NH3+ -109:sc= 0.0685 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00845 USER MOD Single : A 5 GLN : amide:sc= -0.314 X(o=-0.31,f=-0.06) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -152:sc= -0.131 (180deg=-0.659) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0466 K(o=-0.047,f=-0.92) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.793 1.064 -5.881 1.00 0.00 N ATOM 2 CA GLU A 1 12.701 1.894 -4.651 1.00 0.00 C ATOM 3 C GLU A 1 13.449 1.245 -3.491 1.00 0.00 C ATOM 4 O GLU A 1 13.932 0.118 -3.603 1.00 0.00 O ATOM 5 CB GLU A 1 11.224 2.074 -4.294 1.00 0.00 C ATOM 6 CG GLU A 1 10.618 3.357 -4.841 1.00 0.00 C ATOM 7 CD GLU A 1 9.355 3.111 -5.643 1.00 0.00 C ATOM 8 OE1 GLU A 1 9.428 2.388 -6.659 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.293 3.641 -5.255 1.00 0.00 O ATOM 0 H1 GLU A 1 13.411 1.535 -6.572 1.00 0.00 H new ATOM 0 H2 GLU A 1 13.188 0.132 -5.642 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.845 0.944 -6.290 1.00 0.00 H new ATOM 0 HA GLU A 1 13.163 2.863 -4.837 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.660 1.223 -4.677 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.117 2.065 -3.209 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.393 4.030 -4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.351 3.861 -5.471 1.00 0.00 H new ATOM 18 N THR A 2 13.538 1.963 -2.376 1.00 0.00 N ATOM 19 CA THR A 2 14.226 1.456 -1.194 1.00 0.00 C ATOM 20 C THR A 2 13.282 0.622 -0.332 1.00 0.00 C ATOM 21 O THR A 2 12.062 0.734 -0.447 1.00 0.00 O ATOM 22 CB THR A 2 14.795 2.616 -0.375 1.00 0.00 C ATOM 23 OG1 THR A 2 13.753 3.408 0.164 1.00 0.00 O ATOM 24 CG2 THR A 2 15.698 3.528 -1.178 1.00 0.00 C ATOM 0 H THR A 2 13.143 2.897 -2.266 1.00 0.00 H new ATOM 0 HA THR A 2 15.045 0.818 -1.525 1.00 0.00 H new ATOM 0 HB THR A 2 15.385 2.151 0.415 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.137 4.143 0.686 1.00 0.00 H new ATOM 0 HG21 THR A 2 16.068 4.329 -0.538 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.541 2.956 -1.566 1.00 0.00 H new ATOM 0 HG23 THR A 2 15.137 3.956 -2.008 1.00 0.00 H new ATOM 32 N PRO A 3 13.837 -0.229 0.549 1.00 0.00 N ATOM 33 CA PRO A 3 13.036 -1.083 1.433 1.00 0.00 C ATOM 34 C PRO A 3 11.960 -0.299 2.177 1.00 0.00 C ATOM 35 O PRO A 3 10.806 -0.721 2.245 1.00 0.00 O ATOM 36 CB PRO A 3 14.068 -1.640 2.415 1.00 0.00 C ATOM 37 CG PRO A 3 15.352 -1.623 1.661 1.00 0.00 C ATOM 38 CD PRO A 3 15.285 -0.425 0.753 1.00 0.00 C ATOM 0 HA PRO A 3 12.495 -1.851 0.880 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.129 -1.028 3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.808 -2.650 2.733 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.202 -1.551 2.340 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.479 -2.541 1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.748 0.450 1.208 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.802 -0.606 -0.189 1.00 0.00 H new ATOM 46 N ALA A 4 12.346 0.846 2.732 1.00 0.00 N ATOM 47 CA ALA A 4 11.414 1.689 3.468 1.00 0.00 C ATOM 48 C ALA A 4 10.314 2.217 2.553 1.00 0.00 C ATOM 49 O ALA A 4 9.131 2.153 2.888 1.00 0.00 O ATOM 50 CB ALA A 4 12.155 2.843 4.126 1.00 0.00 C ATOM 0 H ALA A 4 13.298 1.210 2.685 1.00 0.00 H new ATOM 0 HA ALA A 4 10.946 1.083 4.244 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.447 3.465 4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.901 2.450 4.816 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.649 3.442 3.361 1.00 0.00 H new ATOM 56 N GLN A 5 10.712 2.737 1.397 1.00 0.00 N ATOM 57 CA GLN A 5 9.761 3.276 0.432 1.00 0.00 C ATOM 58 C GLN A 5 8.818 2.186 -0.068 1.00 0.00 C ATOM 59 O GLN A 5 7.600 2.363 -0.080 1.00 0.00 O ATOM 60 CB GLN A 5 10.502 3.906 -0.749 1.00 0.00 C ATOM 61 CG GLN A 5 10.851 5.370 -0.537 1.00 0.00 C ATOM 62 CD GLN A 5 10.731 6.187 -1.809 1.00 0.00 C ATOM 63 OE1 GLN A 5 11.657 6.901 -2.191 1.00 0.00 O ATOM 64 NE2 GLN A 5 9.584 6.085 -2.472 1.00 0.00 N ATOM 0 H GLN A 5 11.688 2.797 1.105 1.00 0.00 H new ATOM 0 HA GLN A 5 9.169 4.043 0.932 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.419 3.346 -0.933 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.887 3.814 -1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.193 5.790 0.224 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.869 5.446 -0.155 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.843 5.480 -2.118 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.445 6.611 -3.335 1.00 0.00 H new ATOM 73 N ARG A 6 9.390 1.059 -0.480 1.00 0.00 N ATOM 74 CA ARG A 6 8.601 -0.061 -0.982 1.00 0.00 C ATOM 75 C ARG A 6 7.583 -0.518 0.059 1.00 0.00 C ATOM 76 O ARG A 6 6.379 -0.529 -0.199 1.00 0.00 O ATOM 77 CB ARG A 6 9.517 -1.224 -1.370 1.00 0.00 C ATOM 78 CG ARG A 6 9.636 -1.429 -2.870 1.00 0.00 C ATOM 79 CD ARG A 6 9.214 -2.831 -3.278 1.00 0.00 C ATOM 80 NE ARG A 6 9.727 -3.191 -4.597 1.00 0.00 N ATOM 81 CZ ARG A 6 10.962 -3.639 -4.818 1.00 0.00 C ATOM 82 NH1 ARG A 6 11.815 -3.779 -3.811 1.00 0.00 N ATOM 83 NH2 ARG A 6 11.344 -3.945 -6.050 1.00 0.00 N ATOM 0 H ARG A 6 10.397 0.897 -0.476 1.00 0.00 H new ATOM 0 HA ARG A 6 8.060 0.273 -1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.510 -1.048 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.140 -2.140 -0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.017 -0.697 -3.388 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.666 -1.253 -3.181 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.574 -3.548 -2.540 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.126 -2.896 -3.281 1.00 0.00 H new ATOM 0 HE ARG A 6 9.102 -3.094 -5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.526 -3.543 -2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.759 -4.123 -3.986 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.693 -3.837 -6.827 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.289 -4.288 -6.220 1.00 0.00 H new ATOM 97 N GLN A 7 8.075 -0.891 1.238 1.00 0.00 N ATOM 98 CA GLN A 7 7.208 -1.345 2.321 1.00 0.00 C ATOM 99 C GLN A 7 6.087 -0.343 2.573 1.00 0.00 C ATOM 100 O GLN A 7 4.935 -0.722 2.787 1.00 0.00 O ATOM 101 CB GLN A 7 8.020 -1.554 3.601 1.00 0.00 C ATOM 102 CG GLN A 7 7.310 -2.409 4.639 1.00 0.00 C ATOM 103 CD GLN A 7 8.137 -3.602 5.078 1.00 0.00 C ATOM 104 OE1 GLN A 7 7.991 -4.703 4.547 1.00 0.00 O ATOM 105 NE2 GLN A 7 9.012 -3.388 6.054 1.00 0.00 N ATOM 0 H GLN A 7 9.069 -0.888 1.467 1.00 0.00 H new ATOM 0 HA GLN A 7 6.763 -2.295 2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.971 -2.022 3.346 1.00 0.00 H new ATOM 0 HB3 GLN A 7 8.250 -0.582 4.038 1.00 0.00 H new ATOM 0 HG2 GLN A 7 7.074 -1.796 5.509 1.00 0.00 H new ATOM 0 HG3 GLN A 7 6.363 -2.760 4.229 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.100 -2.459 6.466 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.596 -4.153 6.392 1.00 0.00 H new ATOM 114 N ALA A 8 6.434 0.938 2.536 1.00 0.00 N ATOM 115 CA ALA A 8 5.459 1.998 2.750 1.00 0.00 C ATOM 116 C ALA A 8 4.360 1.935 1.696 1.00 0.00 C ATOM 117 O ALA A 8 3.190 2.184 1.987 1.00 0.00 O ATOM 118 CB ALA A 8 6.142 3.358 2.727 1.00 0.00 C ATOM 0 H ALA A 8 7.383 1.267 2.360 1.00 0.00 H new ATOM 0 HA ALA A 8 5.003 1.855 3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.400 4.140 2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.893 3.401 3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.623 3.507 1.760 1.00 0.00 H new ATOM 124 N ARG A 9 4.748 1.592 0.472 1.00 0.00 N ATOM 125 CA ARG A 9 3.798 1.484 -0.628 1.00 0.00 C ATOM 126 C ARG A 9 2.844 0.318 -0.396 1.00 0.00 C ATOM 127 O ARG A 9 1.647 0.418 -0.666 1.00 0.00 O ATOM 128 CB ARG A 9 4.538 1.303 -1.955 1.00 0.00 C ATOM 129 CG ARG A 9 4.120 2.299 -3.026 1.00 0.00 C ATOM 130 CD ARG A 9 5.206 3.330 -3.286 1.00 0.00 C ATOM 131 NE ARG A 9 5.480 4.147 -2.107 1.00 0.00 N ATOM 132 CZ ARG A 9 4.723 5.174 -1.724 1.00 0.00 C ATOM 133 NH1 ARG A 9 3.646 5.511 -2.423 1.00 0.00 N ATOM 134 NH2 ARG A 9 5.044 5.864 -0.638 1.00 0.00 N ATOM 0 H ARG A 9 5.714 1.384 0.217 1.00 0.00 H new ATOM 0 HA ARG A 9 3.218 2.406 -0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.610 1.399 -1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.364 0.292 -2.323 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.894 1.767 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.205 2.804 -2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.120 2.823 -3.596 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.903 3.975 -4.111 1.00 0.00 H new ATOM 0 HE ARG A 9 6.299 3.918 -1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.394 4.983 -3.258 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.070 6.298 -2.125 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.870 5.608 -0.097 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.465 6.651 -0.344 1.00 0.00 H new ATOM 148 N LEU A 10 3.382 -0.786 0.113 1.00 0.00 N ATOM 149 CA LEU A 10 2.579 -1.969 0.389 1.00 0.00 C ATOM 150 C LEU A 10 1.532 -1.670 1.456 1.00 0.00 C ATOM 151 O LEU A 10 0.377 -2.080 1.341 1.00 0.00 O ATOM 152 CB LEU A 10 3.473 -3.125 0.846 1.00 0.00 C ATOM 153 CG LEU A 10 4.822 -3.235 0.132 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.509 -4.542 0.491 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.642 -3.123 -1.376 1.00 0.00 C ATOM 0 H LEU A 10 4.371 -0.885 0.342 1.00 0.00 H new ATOM 0 HA LEU A 10 2.069 -2.257 -0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.655 -3.020 1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.930 -4.059 0.705 1.00 0.00 H new ATOM 0 HG LEU A 10 5.454 -2.411 0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.467 -4.603 -0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.674 -4.582 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.879 -5.379 0.189 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.613 -3.204 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.992 -3.925 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.192 -2.160 -1.618 1.00 0.00 H new ATOM 167 N LEU A 11 1.946 -0.949 2.494 1.00 0.00 N ATOM 168 CA LEU A 11 1.047 -0.590 3.581 1.00 0.00 C ATOM 169 C LEU A 11 -0.063 0.330 3.088 1.00 0.00 C ATOM 170 O LEU A 11 -1.239 0.110 3.378 1.00 0.00 O ATOM 171 CB LEU A 11 1.824 0.086 4.704 1.00 0.00 C ATOM 172 CG LEU A 11 1.226 -0.083 6.101 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.156 0.549 6.173 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.167 -1.554 6.485 1.00 0.00 C ATOM 0 H LEU A 11 2.899 -0.603 2.603 1.00 0.00 H new ATOM 0 HA LEU A 11 0.591 -1.504 3.962 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.840 -0.309 4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.898 1.151 4.484 1.00 0.00 H new ATOM 0 HG LEU A 11 1.872 0.429 6.814 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.564 0.418 7.175 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.082 1.613 5.948 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.814 0.070 5.448 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.738 -1.653 7.482 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.547 -2.092 5.769 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.174 -1.972 6.480 1.00 0.00 H new ATOM 185 N ARG A 12 0.317 1.359 2.339 1.00 0.00 N ATOM 186 CA ARG A 12 -0.650 2.310 1.803 1.00 0.00 C ATOM 187 C ARG A 12 -1.604 1.621 0.834 1.00 0.00 C ATOM 188 O ARG A 12 -2.813 1.851 0.868 1.00 0.00 O ATOM 189 CB ARG A 12 0.070 3.461 1.098 1.00 0.00 C ATOM 190 CG ARG A 12 -0.747 4.742 1.035 1.00 0.00 C ATOM 191 CD ARG A 12 0.137 5.973 1.151 1.00 0.00 C ATOM 192 NE ARG A 12 -0.304 7.050 0.268 1.00 0.00 N ATOM 193 CZ ARG A 12 0.463 8.078 -0.089 1.00 0.00 C ATOM 194 NH1 ARG A 12 1.709 8.172 0.361 1.00 0.00 N ATOM 195 NH2 ARG A 12 -0.015 9.014 -0.897 1.00 0.00 N ATOM 0 H ARG A 12 1.286 1.556 2.089 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.229 2.711 2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.008 3.663 1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.325 3.152 0.084 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.299 4.777 0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.484 4.745 1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.133 6.326 2.182 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.165 5.705 0.909 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.256 7.012 -0.097 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.082 7.455 0.983 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.293 8.961 0.085 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.971 8.947 -1.246 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.573 9.801 -1.170 1.00 0.00 H new ATOM 209 N MET A 13 -1.052 0.770 -0.027 1.00 0.00 N ATOM 210 CA MET A 13 -1.855 0.042 -1.003 1.00 0.00 C ATOM 211 C MET A 13 -2.931 -0.785 -0.306 1.00 0.00 C ATOM 212 O MET A 13 -4.124 -0.599 -0.545 1.00 0.00 O ATOM 213 CB MET A 13 -0.964 -0.866 -1.854 1.00 0.00 C ATOM 214 CG MET A 13 -0.718 -0.333 -3.256 1.00 0.00 C ATOM 215 SD MET A 13 -1.842 -1.041 -4.475 1.00 0.00 S ATOM 216 CE MET A 13 -1.307 -2.750 -4.476 1.00 0.00 C ATOM 0 H MET A 13 -0.053 0.568 -0.068 1.00 0.00 H new ATOM 0 HA MET A 13 -2.343 0.768 -1.653 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.006 -0.997 -1.350 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.425 -1.851 -1.924 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.828 0.751 -3.253 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.310 -0.548 -3.547 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.509 -3.194 -5.451 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.237 -2.797 -4.271 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.848 -3.301 -3.707 1.00 0.00 H new ATOM 226 N SER A 14 -2.501 -1.695 0.562 1.00 0.00 N ATOM 227 CA SER A 14 -3.428 -2.544 1.299 1.00 0.00 C ATOM 228 C SER A 14 -4.328 -1.701 2.196 1.00 0.00 C ATOM 229 O SER A 14 -5.476 -2.063 2.457 1.00 0.00 O ATOM 230 CB SER A 14 -2.660 -3.566 2.140 1.00 0.00 C ATOM 231 OG SER A 14 -2.516 -4.793 1.444 1.00 0.00 O ATOM 0 H SER A 14 -1.517 -1.863 0.772 1.00 0.00 H new ATOM 0 HA SER A 14 -4.051 -3.076 0.580 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.676 -3.169 2.392 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.185 -3.737 3.080 1.00 0.00 H new ATOM 0 HG SER A 14 -2.021 -5.429 2.001 1.00 0.00 H new ATOM 237 N ALA A 15 -3.800 -0.573 2.663 1.00 0.00 N ATOM 238 CA ALA A 15 -4.554 0.326 3.527 1.00 0.00 C ATOM 239 C ALA A 15 -5.834 0.792 2.841 1.00 0.00 C ATOM 240 O ALA A 15 -6.938 0.525 3.316 1.00 0.00 O ATOM 241 CB ALA A 15 -3.697 1.520 3.920 1.00 0.00 C ATOM 0 H ALA A 15 -2.851 -0.261 2.456 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.832 -0.219 4.429 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.272 2.184 4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.812 1.173 4.453 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.392 2.060 3.024 1.00 0.00 H new ATOM 247 N TYR A 16 -5.677 1.487 1.719 1.00 0.00 N ATOM 248 CA TYR A 16 -6.821 1.985 0.965 1.00 0.00 C ATOM 249 C TYR A 16 -7.698 0.831 0.494 1.00 0.00 C ATOM 250 O TYR A 16 -8.916 0.970 0.379 1.00 0.00 O ATOM 251 CB TYR A 16 -6.349 2.807 -0.236 1.00 0.00 C ATOM 252 CG TYR A 16 -7.462 3.560 -0.930 1.00 0.00 C ATOM 253 CD1 TYR A 16 -8.438 2.885 -1.653 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.537 4.945 -0.863 1.00 0.00 C ATOM 255 CE1 TYR A 16 -9.457 3.569 -2.289 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.553 5.637 -1.495 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.510 4.944 -2.207 1.00 0.00 C ATOM 258 OH TYR A 16 -10.522 5.629 -2.839 1.00 0.00 O ATOM 0 H TYR A 16 -4.770 1.718 1.313 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.411 2.624 1.622 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.593 3.518 0.096 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.869 2.143 -0.954 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.400 1.808 -1.719 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.789 5.491 -0.308 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.208 3.029 -2.847 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.597 6.714 -1.432 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.414 6.590 -2.682 1.00 0.00 H new ATOM 268 N ALA A 17 -7.070 -0.310 0.227 1.00 0.00 N ATOM 269 CA ALA A 17 -7.790 -1.492 -0.227 1.00 0.00 C ATOM 270 C ALA A 17 -8.817 -1.937 0.808 1.00 0.00 C ATOM 271 O ALA A 17 -9.992 -2.124 0.492 1.00 0.00 O ATOM 272 CB ALA A 17 -6.814 -2.621 -0.525 1.00 0.00 C ATOM 0 H ALA A 17 -6.062 -0.440 0.318 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.322 -1.236 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.365 -3.498 -0.863 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.120 -2.306 -1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.257 -2.869 0.379 1.00 0.00 H new ATOM 278 N ALA A 18 -8.365 -2.105 2.046 1.00 0.00 N ATOM 279 CA ALA A 18 -9.242 -2.527 3.129 1.00 0.00 C ATOM 280 C ALA A 18 -10.259 -1.441 3.465 1.00 0.00 C ATOM 281 O ALA A 18 -11.378 -1.734 3.886 1.00 0.00 O ATOM 282 CB ALA A 18 -8.425 -2.887 4.361 1.00 0.00 C ATOM 0 H ALA A 18 -7.395 -1.955 2.323 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.788 -3.411 2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.094 -3.201 5.162 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.742 -3.701 4.119 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.853 -2.018 4.685 1.00 0.00 H new ATOM 288 N LYS A 19 -9.862 -0.187 3.276 1.00 0.00 N ATOM 289 CA LYS A 19 -10.738 0.943 3.559 1.00 0.00 C ATOM 290 C LYS A 19 -11.964 0.922 2.651 1.00 0.00 C ATOM 291 O LYS A 19 -13.100 0.934 3.125 1.00 0.00 O ATOM 292 CB LYS A 19 -9.980 2.260 3.383 1.00 0.00 C ATOM 293 CG LYS A 19 -9.377 2.792 4.672 1.00 0.00 C ATOM 294 CD LYS A 19 -8.211 3.729 4.398 1.00 0.00 C ATOM 295 CE LYS A 19 -8.218 4.920 5.343 1.00 0.00 C ATOM 296 NZ LYS A 19 -6.841 5.407 5.634 1.00 0.00 N ATOM 0 H LYS A 19 -8.939 0.072 2.928 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.073 0.861 4.593 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.185 2.117 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.659 3.008 2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.142 3.319 5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.038 1.959 5.287 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.273 3.184 4.504 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.260 4.081 3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.804 5.728 4.904 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.709 4.641 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.890 6.219 6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.289 4.644 6.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.381 5.698 4.748 1.00 0.00 H new ATOM 310 N ARG A 20 -11.726 0.892 1.344 1.00 0.00 N ATOM 311 CA ARG A 20 -12.806 0.870 0.369 1.00 0.00 C ATOM 312 C ARG A 20 -13.680 -0.366 0.550 1.00 0.00 C ATOM 313 O ARG A 20 -13.274 -1.338 1.188 1.00 0.00 O ATOM 314 CB ARG A 20 -12.231 0.901 -1.046 1.00 0.00 C ATOM 315 CG ARG A 20 -11.293 -0.257 -1.347 1.00 0.00 C ATOM 316 CD ARG A 20 -10.700 -0.147 -2.742 1.00 0.00 C ATOM 317 NE ARG A 20 -9.728 -1.205 -3.008 1.00 0.00 N ATOM 318 CZ ARG A 20 -8.819 -1.151 -3.979 1.00 0.00 C ATOM 319 NH1 ARG A 20 -8.753 -0.093 -4.778 1.00 0.00 N ATOM 320 NH2 ARG A 20 -7.973 -2.157 -4.151 1.00 0.00 N ATOM 0 H ARG A 20 -10.791 0.882 0.936 1.00 0.00 H new ATOM 0 HA ARG A 20 -13.427 1.752 0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -13.052 0.889 -1.763 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.695 1.839 -1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.490 -0.277 -0.610 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.834 -1.198 -1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.500 -0.195 -3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.219 0.824 -2.856 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.747 -2.034 -2.414 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.401 0.684 -4.650 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.054 -0.057 -5.520 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.019 -2.972 -3.539 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.276 -2.116 -4.895 1.00 0.00 H new ATOM 334 N GLN A 21 -14.882 -0.323 -0.016 1.00 0.00 N ATOM 335 CA GLN A 21 -15.814 -1.440 0.082 1.00 0.00 C ATOM 336 C GLN A 21 -15.237 -2.689 -0.576 1.00 0.00 C ATOM 337 O GLN A 21 -14.730 -2.635 -1.696 1.00 0.00 O ATOM 338 CB GLN A 21 -17.149 -1.076 -0.571 1.00 0.00 C ATOM 339 CG GLN A 21 -18.126 -0.399 0.377 1.00 0.00 C ATOM 340 CD GLN A 21 -19.284 0.257 -0.350 1.00 0.00 C ATOM 341 OE1 GLN A 21 -19.116 0.809 -1.437 1.00 0.00 O ATOM 342 NE2 GLN A 21 -20.468 0.199 0.249 1.00 0.00 N ATOM 0 H GLN A 21 -15.233 0.474 -0.547 1.00 0.00 H new ATOM 0 HA GLN A 21 -15.980 -1.651 1.138 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -16.962 -0.416 -1.418 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -17.609 -1.981 -0.968 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -18.514 -1.136 1.080 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -17.597 0.353 0.963 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -20.561 -0.269 1.150 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -21.284 0.623 -0.192 1.00 0.00 H new ATOM 351 N ALA A 22 -15.318 -3.814 0.128 1.00 0.00 N ATOM 352 CA ALA A 22 -14.803 -5.077 -0.388 1.00 0.00 C ATOM 353 C ALA A 22 -15.519 -5.476 -1.673 1.00 0.00 C ATOM 354 O ALA A 22 -16.571 -4.930 -2.005 1.00 0.00 O ATOM 355 CB ALA A 22 -14.945 -6.171 0.660 1.00 0.00 C ATOM 0 H ALA A 22 -15.735 -3.876 1.057 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.746 -4.945 -0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -14.557 -7.109 0.262 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.383 -5.895 1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.997 -6.294 0.917 1.00 0.00 H new ATOM 361 N SER A 23 -14.941 -6.432 -2.394 1.00 0.00 N ATOM 362 CA SER A 23 -15.523 -6.905 -3.645 1.00 0.00 C ATOM 363 C SER A 23 -15.698 -8.420 -3.625 1.00 0.00 C ATOM 364 O SER A 23 -14.831 -9.107 -3.044 1.00 0.00 O ATOM 365 CB SER A 23 -14.643 -6.497 -4.827 1.00 0.00 C ATOM 366 OG SER A 23 -15.376 -6.518 -6.040 1.00 0.00 O ATOM 367 OXT SER A 23 -16.700 -8.907 -4.190 1.00 0.00 O ATOM 0 H SER A 23 -14.070 -6.894 -2.133 1.00 0.00 H new ATOM 0 HA SER A 23 -16.505 -6.446 -3.757 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.242 -5.498 -4.658 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.792 -7.174 -4.901 1.00 0.00 H new ATOM 0 HG SER A 23 -14.791 -6.252 -6.780 1.00 0.00 H new TER 373 SER A 23