USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 TYR N :NH3+ 149:sc= 0.596 (180deg=-0.158) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.050 12.786 4.790 1.00 0.00 N ATOM 2 CA TYR A 1 2.795 12.071 5.033 1.00 0.00 C ATOM 3 C TYR A 1 2.923 11.078 6.168 1.00 0.00 C ATOM 4 O TYR A 1 2.146 10.118 6.272 1.00 0.00 O ATOM 5 CB TYR A 1 2.370 11.281 3.761 1.00 0.00 C ATOM 6 CG TYR A 1 3.230 11.499 2.495 1.00 0.00 C ATOM 7 CD1 TYR A 1 4.365 10.718 2.272 1.00 0.00 C ATOM 8 CD2 TYR A 1 2.871 12.486 1.574 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.153 10.946 1.146 1.00 0.00 C ATOM 10 CE2 TYR A 1 3.664 12.710 0.451 1.00 0.00 C ATOM 11 CZ TYR A 1 4.806 11.943 0.239 1.00 0.00 C ATOM 12 OH TYR A 1 5.587 12.158 -0.864 1.00 0.00 O ATOM 0 H1 TYR A 1 4.122 13.028 3.781 1.00 0.00 H new ATOM 0 H2 TYR A 1 4.068 13.658 5.357 1.00 0.00 H new ATOM 0 H3 TYR A 1 4.852 12.181 5.059 1.00 0.00 H new ATOM 0 HA TYR A 1 2.050 12.823 5.293 1.00 0.00 H new ATOM 0 HB2 TYR A 1 2.379 10.218 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.340 11.545 3.523 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.632 9.939 2.971 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.980 13.075 1.732 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.036 10.347 0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 1 3.392 13.480 -0.256 1.00 0.00 H new ATOM 0 HH TYR A 1 5.207 12.888 -1.397 1.00 0.00 H new ATOM 24 N SER A 2 3.883 11.290 7.047 1.00 0.00 N ATOM 25 CA SER A 2 4.057 10.451 8.229 1.00 0.00 C ATOM 26 C SER A 2 4.668 9.109 7.885 1.00 0.00 C ATOM 27 O SER A 2 4.350 8.087 8.498 1.00 0.00 O ATOM 28 CB SER A 2 2.715 10.281 8.986 1.00 0.00 C ATOM 29 OG SER A 2 2.892 10.131 10.400 1.00 0.00 O ATOM 0 H SER A 2 4.565 12.044 6.968 1.00 0.00 H new ATOM 0 HA SER A 2 4.758 10.959 8.891 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.082 11.147 8.793 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.190 9.409 8.595 1.00 0.00 H new ATOM 0 HG SER A 2 2.017 10.029 10.830 1.00 0.00 H new ATOM 35 N ASP A 3 5.553 9.090 6.908 1.00 0.00 N ATOM 36 CA ASP A 3 6.362 7.925 6.554 1.00 0.00 C ATOM 37 C ASP A 3 5.585 6.642 6.330 1.00 0.00 C ATOM 38 O ASP A 3 5.175 6.316 5.212 1.00 0.00 O ATOM 39 CB ASP A 3 7.461 7.718 7.639 1.00 0.00 C ATOM 40 CG ASP A 3 7.134 8.181 9.064 1.00 0.00 C ATOM 41 OD1 ASP A 3 7.283 9.530 9.232 1.00 0.00 O ATOM 42 OD2 ASP A 3 6.797 7.415 9.955 1.00 0.00 O ATOM 0 H ASP A 3 5.739 9.902 6.319 1.00 0.00 H new ATOM 0 HA ASP A 3 6.804 8.148 5.583 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.704 6.656 7.676 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.361 8.239 7.312 1.00 0.00 H new ATOM 47 N GLU A 4 5.407 5.873 7.387 1.00 0.00 N ATOM 48 CA GLU A 4 4.822 4.537 7.311 1.00 0.00 C ATOM 49 C GLU A 4 3.438 4.563 6.707 1.00 0.00 C ATOM 50 O GLU A 4 2.983 3.600 6.084 1.00 0.00 O ATOM 51 CB GLU A 4 4.768 3.933 8.748 1.00 0.00 C ATOM 52 CG GLU A 4 3.641 4.479 9.688 1.00 0.00 C ATOM 53 CD GLU A 4 3.497 3.890 11.092 1.00 0.00 C ATOM 54 OE1 GLU A 4 4.439 3.429 11.723 1.00 0.00 O ATOM 55 OE2 GLU A 4 2.223 3.929 11.575 1.00 0.00 O ATOM 0 H GLU A 4 5.665 6.155 8.333 1.00 0.00 H new ATOM 0 HA GLU A 4 5.445 3.921 6.662 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.648 2.853 8.661 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.730 4.109 9.229 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.794 5.553 9.796 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.689 4.342 9.175 1.00 0.00 H new ATOM 62 N LEU A 5 2.740 5.665 6.913 1.00 0.00 N ATOM 63 CA LEU A 5 1.343 5.778 6.500 1.00 0.00 C ATOM 64 C LEU A 5 1.212 5.587 5.007 1.00 0.00 C ATOM 65 O LEU A 5 0.233 5.035 4.496 1.00 0.00 O ATOM 66 CB LEU A 5 0.748 7.146 6.938 1.00 0.00 C ATOM 67 CG LEU A 5 0.140 7.271 8.361 1.00 0.00 C ATOM 68 CD1 LEU A 5 -0.145 8.745 8.684 1.00 0.00 C ATOM 69 CD2 LEU A 5 -1.146 6.445 8.532 1.00 0.00 C ATOM 0 H LEU A 5 3.114 6.499 7.365 1.00 0.00 H new ATOM 0 HA LEU A 5 0.775 4.990 6.994 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.536 7.894 6.848 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.029 7.414 6.222 1.00 0.00 H new ATOM 0 HG LEU A 5 0.877 6.871 9.057 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.571 8.822 9.684 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.784 9.313 8.641 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.850 9.147 7.957 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.527 6.570 9.546 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.895 6.787 7.818 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.928 5.392 8.354 1.00 0.00 H new ATOM 81 N ARG A 6 2.212 6.049 4.280 1.00 0.00 N ATOM 82 CA ARG A 6 2.289 5.842 2.837 1.00 0.00 C ATOM 83 C ARG A 6 2.483 4.381 2.506 1.00 0.00 C ATOM 84 O ARG A 6 1.848 3.817 1.610 1.00 0.00 O ATOM 85 CB ARG A 6 3.454 6.705 2.274 1.00 0.00 C ATOM 86 CG ARG A 6 3.495 6.822 0.729 1.00 0.00 C ATOM 87 CD ARG A 6 4.623 7.738 0.235 1.00 0.00 C ATOM 88 NE ARG A 6 5.915 7.029 0.418 1.00 0.00 N ATOM 89 CZ ARG A 6 6.810 6.801 -0.534 1.00 0.00 C ATOM 90 NH1 ARG A 6 6.673 7.168 -1.774 1.00 0.00 N ATOM 91 NH2 ARG A 6 7.883 6.175 -0.202 1.00 0.00 N ATOM 0 H ARG A 6 2.994 6.577 4.667 1.00 0.00 H new ATOM 0 HA ARG A 6 1.351 6.150 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.382 7.707 2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.398 6.282 2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.623 5.830 0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.539 7.205 0.372 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.474 7.991 -0.815 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.622 8.675 0.792 1.00 0.00 H new ATOM 0 HE ARG A 6 6.132 6.689 1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.833 7.667 -2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.405 6.957 -2.452 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.020 5.874 0.763 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.597 5.979 -0.904 1.00 0.00 H new ATOM 105 N GLN A 7 3.389 3.747 3.228 1.00 0.00 N ATOM 106 CA GLN A 7 3.758 2.359 2.970 1.00 0.00 C ATOM 107 C GLN A 7 2.570 1.441 3.130 1.00 0.00 C ATOM 108 O GLN A 7 2.493 0.361 2.535 1.00 0.00 O ATOM 109 CB GLN A 7 4.896 1.961 3.937 1.00 0.00 C ATOM 110 CG GLN A 7 6.347 2.328 3.482 1.00 0.00 C ATOM 111 CD GLN A 7 7.185 1.280 2.739 1.00 0.00 C ATOM 112 OE1 GLN A 7 8.234 0.864 3.205 1.00 0.00 O ATOM 113 NE2 GLN A 7 6.789 0.832 1.575 1.00 0.00 N ATOM 0 H GLN A 7 3.890 4.174 4.007 1.00 0.00 H new ATOM 0 HA GLN A 7 4.102 2.262 1.940 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.709 2.435 4.901 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.849 0.884 4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 7 6.278 3.207 2.841 1.00 0.00 H new ATOM 0 HG3 GLN A 7 6.905 2.624 4.371 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.915 1.168 1.170 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.354 0.147 1.073 1.00 0.00 H new ATOM 122 N ARG A 8 1.625 1.850 3.955 1.00 0.00 N ATOM 123 CA ARG A 8 0.417 1.068 4.211 1.00 0.00 C ATOM 124 C ARG A 8 -0.457 1.011 2.982 1.00 0.00 C ATOM 125 O ARG A 8 -1.016 -0.028 2.617 1.00 0.00 O ATOM 126 CB ARG A 8 -0.337 1.707 5.412 1.00 0.00 C ATOM 127 CG ARG A 8 -1.573 0.920 5.916 1.00 0.00 C ATOM 128 CD ARG A 8 -2.851 1.272 5.143 1.00 0.00 C ATOM 129 NE ARG A 8 -3.527 2.396 5.839 1.00 0.00 N ATOM 130 CZ ARG A 8 -4.682 2.318 6.485 1.00 0.00 C ATOM 131 NH1 ARG A 8 -5.386 1.231 6.603 1.00 0.00 N ATOM 132 NH2 ARG A 8 -5.132 3.394 7.029 1.00 0.00 N ATOM 0 H ARG A 8 1.667 2.730 4.468 1.00 0.00 H new ATOM 0 HA ARG A 8 0.686 0.041 4.457 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.363 1.820 6.240 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.657 2.709 5.126 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.380 -0.149 5.825 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.724 1.128 6.975 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.609 1.552 4.118 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.512 0.407 5.090 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.064 3.305 5.818 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.057 0.362 6.182 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.267 1.247 7.116 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.603 4.263 6.954 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.017 3.378 7.536 1.00 0.00 H new ATOM 146 N LEU A 9 -0.600 2.149 2.327 1.00 0.00 N ATOM 147 CA LEU A 9 -1.392 2.252 1.105 1.00 0.00 C ATOM 148 C LEU A 9 -0.787 1.424 -0.004 1.00 0.00 C ATOM 149 O LEU A 9 -1.479 0.916 -0.892 1.00 0.00 O ATOM 150 CB LEU A 9 -1.536 3.741 0.676 1.00 0.00 C ATOM 151 CG LEU A 9 -2.548 4.632 1.447 1.00 0.00 C ATOM 152 CD1 LEU A 9 -2.817 5.926 0.662 1.00 0.00 C ATOM 153 CD2 LEU A 9 -3.877 3.913 1.733 1.00 0.00 C ATOM 0 H LEU A 9 -0.174 3.027 2.622 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.387 1.856 1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.554 4.207 0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.813 3.759 -0.378 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.093 4.866 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.528 6.544 1.211 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.884 6.474 0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.231 5.679 -0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.545 4.584 2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.342 3.619 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.688 3.025 2.337 1.00 0.00 H new ATOM 165 N ALA A 10 0.522 1.266 0.039 1.00 0.00 N ATOM 166 CA ALA A 10 1.235 0.420 -0.916 1.00 0.00 C ATOM 167 C ALA A 10 0.940 -1.041 -0.672 1.00 0.00 C ATOM 168 O ALA A 10 0.872 -1.859 -1.595 1.00 0.00 O ATOM 169 CB ALA A 10 2.735 0.749 -0.811 1.00 0.00 C ATOM 0 H ALA A 10 1.124 1.715 0.730 1.00 0.00 H new ATOM 0 HA ALA A 10 0.899 0.621 -1.933 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.293 0.131 -1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.894 1.801 -1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.081 0.548 0.203 1.00 0.00 H new ATOM 175 N ALA A 11 0.776 -1.394 0.589 1.00 0.00 N ATOM 176 CA ALA A 11 0.550 -2.781 0.988 1.00 0.00 C ATOM 177 C ALA A 11 -0.797 -3.273 0.516 1.00 0.00 C ATOM 178 O ALA A 11 -0.996 -4.458 0.227 1.00 0.00 O ATOM 179 CB ALA A 11 0.709 -2.864 2.516 1.00 0.00 C ATOM 0 H ALA A 11 0.795 -0.735 1.367 1.00 0.00 H new ATOM 0 HA ALA A 11 1.282 -3.438 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.545 -3.891 2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.715 -2.550 2.795 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.021 -2.210 2.994 1.00 0.00 H new ATOM 185 N ARG A 12 -1.753 -2.367 0.442 1.00 0.00 N ATOM 186 CA ARG A 12 -3.092 -2.683 -0.052 1.00 0.00 C ATOM 187 C ARG A 12 -3.068 -2.921 -1.544 1.00 0.00 C ATOM 188 O ARG A 12 -3.571 -3.921 -2.063 1.00 0.00 O ATOM 189 CB ARG A 12 -4.043 -1.511 0.314 1.00 0.00 C ATOM 190 CG ARG A 12 -5.532 -1.707 -0.069 1.00 0.00 C ATOM 191 CD ARG A 12 -6.295 -2.596 0.923 1.00 0.00 C ATOM 192 NE ARG A 12 -7.750 -2.396 0.696 1.00 0.00 N ATOM 193 CZ ARG A 12 -8.482 -3.025 -0.213 1.00 0.00 C ATOM 194 NH1 ARG A 12 -8.027 -3.940 -1.016 1.00 0.00 N ATOM 195 NH2 ARG A 12 -9.724 -2.701 -0.303 1.00 0.00 N ATOM 0 H ARG A 12 -1.631 -1.393 0.720 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.452 -3.600 0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.983 -1.341 1.389 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.678 -0.606 -0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.018 -0.733 -0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.590 -2.149 -1.064 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.028 -3.643 0.780 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.030 -2.337 1.948 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.226 -1.717 1.290 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.046 -4.217 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.651 -4.382 -1.692 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.110 -1.984 0.312 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.323 -3.161 -0.989 1.00 0.00 H new ATOM 209 N LEU A 13 -2.476 -1.981 -2.260 1.00 0.00 N ATOM 210 CA LEU A 13 -2.393 -2.052 -3.715 1.00 0.00 C ATOM 211 C LEU A 13 -1.767 -3.351 -4.166 1.00 0.00 C ATOM 212 O LEU A 13 -2.126 -3.924 -5.200 1.00 0.00 O ATOM 213 CB LEU A 13 -1.603 -0.834 -4.275 1.00 0.00 C ATOM 214 CG LEU A 13 -0.944 -0.969 -5.674 1.00 0.00 C ATOM 215 CD1 LEU A 13 -1.976 -1.118 -6.805 1.00 0.00 C ATOM 216 CD2 LEU A 13 -0.043 0.242 -5.953 1.00 0.00 C ATOM 0 H LEU A 13 -2.041 -1.151 -1.856 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.407 -2.019 -4.112 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.283 0.017 -4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.818 -0.588 -3.559 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.348 -1.882 -5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.459 -1.208 -7.760 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.578 -2.010 -6.633 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.623 -0.241 -6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.414 0.137 -6.937 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.640 1.154 -5.926 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.738 0.297 -5.194 1.00 0.00 H new ATOM 228 N GLU A 14 -0.805 -3.829 -3.401 1.00 0.00 N ATOM 229 CA GLU A 14 -0.038 -5.016 -3.761 1.00 0.00 C ATOM 230 C GLU A 14 -0.905 -6.251 -3.728 1.00 0.00 C ATOM 231 O GLU A 14 -0.847 -7.118 -4.606 1.00 0.00 O ATOM 232 CB GLU A 14 1.171 -5.136 -2.780 1.00 0.00 C ATOM 233 CG GLU A 14 2.282 -6.152 -3.202 1.00 0.00 C ATOM 234 CD GLU A 14 2.380 -6.537 -4.687 1.00 0.00 C ATOM 235 OE1 GLU A 14 2.900 -5.813 -5.525 1.00 0.00 O ATOM 236 OE2 GLU A 14 1.836 -7.752 -4.972 1.00 0.00 O ATOM 0 H GLU A 14 -0.530 -3.410 -2.513 1.00 0.00 H new ATOM 0 HA GLU A 14 0.333 -4.924 -4.782 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.626 -4.152 -2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.793 -5.424 -1.799 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.244 -5.739 -2.900 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.133 -7.067 -2.629 1.00 0.00 H new ATOM 243 N ALA A 15 -1.729 -6.348 -2.702 1.00 0.00 N ATOM 244 CA ALA A 15 -2.599 -7.505 -2.511 1.00 0.00 C ATOM 245 C ALA A 15 -3.568 -7.640 -3.662 1.00 0.00 C ATOM 246 O ALA A 15 -3.938 -8.740 -4.085 1.00 0.00 O ATOM 247 CB ALA A 15 -3.307 -7.347 -1.154 1.00 0.00 C ATOM 0 H ALA A 15 -1.818 -5.635 -1.979 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.020 -8.428 -2.499 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.965 -8.200 -0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.563 -7.300 -0.359 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.895 -6.429 -1.155 1.00 0.00 H new ATOM 253 N LEU A 16 -3.995 -6.507 -4.190 1.00 0.00 N ATOM 254 CA LEU A 16 -5.013 -6.478 -5.236 1.00 0.00 C ATOM 255 C LEU A 16 -4.453 -6.952 -6.556 1.00 0.00 C ATOM 256 O LEU A 16 -5.090 -7.701 -7.305 1.00 0.00 O ATOM 257 CB LEU A 16 -5.616 -5.050 -5.370 1.00 0.00 C ATOM 258 CG LEU A 16 -6.601 -4.567 -4.271 1.00 0.00 C ATOM 259 CD1 LEU A 16 -7.536 -3.489 -4.836 1.00 0.00 C ATOM 260 CD2 LEU A 16 -7.434 -5.714 -3.674 1.00 0.00 C ATOM 0 H LEU A 16 -3.653 -5.587 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.811 -7.163 -4.950 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.789 -4.341 -5.412 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.132 -4.994 -6.328 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.996 -4.152 -3.465 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.222 -3.158 -4.057 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.946 -2.641 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.105 -3.901 -5.669 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.105 -5.318 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.020 -6.187 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.769 -6.451 -3.225 1.00 0.00 H new ATOM 272 N LYS A 17 -3.251 -6.508 -6.871 1.00 0.00 N ATOM 273 CA LYS A 17 -2.636 -6.793 -8.167 1.00 0.00 C ATOM 274 C LYS A 17 -1.902 -8.112 -8.199 1.00 0.00 C ATOM 275 O LYS A 17 -1.150 -8.403 -9.145 1.00 0.00 O ATOM 276 CB LYS A 17 -1.668 -5.627 -8.530 1.00 0.00 C ATOM 277 CG LYS A 17 -0.369 -5.624 -7.686 1.00 0.00 C ATOM 278 CD LYS A 17 0.902 -5.986 -8.460 1.00 0.00 C ATOM 279 CE LYS A 17 1.463 -7.308 -7.919 1.00 0.00 C ATOM 280 NZ LYS A 17 2.772 -7.575 -8.542 1.00 0.00 N ATOM 0 H LYS A 17 -2.673 -5.945 -6.247 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.436 -6.874 -8.903 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.407 -5.696 -9.586 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.185 -4.678 -8.391 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.240 -4.635 -7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.487 -6.326 -6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.681 -6.079 -9.523 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.643 -5.193 -8.357 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.568 -7.255 -6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.773 -8.124 -8.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.154 -8.471 -8.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.658 -7.642 -9.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.428 -6.801 -8.316 1.00 0.00 H new ATOM 294 N GLU A 18 -2.070 -8.932 -7.181 1.00 0.00 N ATOM 295 CA GLU A 18 -1.503 -10.279 -7.157 1.00 0.00 C ATOM 296 C GLU A 18 -2.454 -11.299 -7.731 1.00 0.00 C ATOM 297 O GLU A 18 -2.814 -12.292 -7.087 1.00 0.00 O ATOM 298 CB GLU A 18 -1.152 -10.609 -5.675 1.00 0.00 C ATOM 299 CG GLU A 18 -0.284 -11.877 -5.393 1.00 0.00 C ATOM 300 CD GLU A 18 -0.470 -12.609 -4.062 1.00 0.00 C ATOM 301 OE1 GLU A 18 -1.559 -12.731 -3.516 1.00 0.00 O ATOM 302 OE2 GLU A 18 0.686 -13.109 -3.546 1.00 0.00 O ATOM 0 H GLU A 18 -2.602 -8.690 -6.345 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.610 -10.317 -7.781 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.632 -9.748 -5.255 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.087 -10.715 -5.126 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.472 -12.592 -6.194 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.763 -11.585 -5.467 1.00 0.00 H new ATOM 309 N ASN A 19 -2.890 -11.071 -8.956 1.00 0.00 N ATOM 310 CA ASN A 19 -3.868 -11.941 -9.602 1.00 0.00 C ATOM 311 C ASN A 19 -3.964 -11.650 -11.081 1.00 0.00 C ATOM 312 O ASN A 19 -3.688 -12.499 -11.934 1.00 0.00 O ATOM 313 CB ASN A 19 -5.254 -11.763 -8.915 1.00 0.00 C ATOM 314 CG ASN A 19 -6.393 -12.662 -9.407 1.00 0.00 C ATOM 315 OD1 ASN A 19 -6.200 -13.617 -10.144 1.00 0.00 O ATOM 316 ND2 ASN A 19 -7.613 -12.396 -9.024 1.00 0.00 N ATOM 0 H ASN A 19 -2.583 -10.286 -9.531 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.543 -12.976 -9.493 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.127 -11.932 -7.846 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.563 -10.725 -9.039 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.386 -12.982 -9.340 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.793 -11.603 -8.409 1.00 0.00 H new ATOM 323 N GLY A 20 -4.376 -10.439 -11.407 1.00 0.00 N ATOM 324 CA GLY A 20 -4.603 -10.046 -12.794 1.00 0.00 C ATOM 325 C GLY A 20 -4.165 -8.621 -13.032 1.00 0.00 C ATOM 326 O GLY A 20 -4.960 -7.640 -12.895 1.00 0.00 O ATOM 327 OXT GLY A 20 -2.953 -8.461 -13.378 1.00 0.00 O ATOM 0 H GLY A 20 -4.563 -9.702 -10.727 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.056 -10.714 -13.459 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.660 -10.150 -13.037 1.00 0.00 H new TER 331 GLY A 20