USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 358 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 5 LYS NZ :NH3+ 138:sc= -0.978 (180deg=-2.74!) USER MOD Single : A 7 THR OG1 : rot -69:sc= 0.282 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0545 K(o=-0.054,f=-1.9!) USER MOD Single : A 20 HIS : no HE2:sc= -4.16! C(o=-4.2!,f=-7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.0837 X(o=-0.084,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 20.024 -37.304 23.510 1.00 0.00 N ATOM 22 CA VAL A 3 20.083 -38.449 24.417 1.00 0.00 C ATOM 23 C VAL A 3 20.436 -38.009 25.843 1.00 0.00 C ATOM 24 O VAL A 3 19.891 -38.542 26.810 1.00 0.00 O ATOM 25 CB VAL A 3 21.090 -39.505 23.909 1.00 0.00 C ATOM 26 CG1 VAL A 3 21.307 -40.575 24.983 1.00 0.00 C ATOM 27 CG2 VAL A 3 20.537 -40.182 22.646 1.00 0.00 C ATOM 0 HA VAL A 3 19.093 -38.904 24.440 1.00 0.00 H new ATOM 0 HB VAL A 3 22.035 -39.010 23.683 1.00 0.00 H new ATOM 0 HG11 VAL A 3 22.018 -41.317 24.619 1.00 0.00 H new ATOM 0 HG12 VAL A 3 21.700 -40.109 25.887 1.00 0.00 H new ATOM 0 HG13 VAL A 3 20.358 -41.062 25.209 1.00 0.00 H new ATOM 0 HG21 VAL A 3 21.250 -40.926 22.290 1.00 0.00 H new ATOM 0 HG22 VAL A 3 19.590 -40.669 22.879 1.00 0.00 H new ATOM 0 HG23 VAL A 3 20.378 -39.432 21.871 1.00 0.00 H new ATOM 37 N GLU A 4 21.360 -37.057 25.976 1.00 0.00 N ATOM 38 CA GLU A 4 21.774 -36.598 27.301 1.00 0.00 C ATOM 39 C GLU A 4 20.613 -35.956 28.067 1.00 0.00 C ATOM 40 O GLU A 4 20.483 -36.156 29.273 1.00 0.00 O ATOM 41 CB GLU A 4 22.949 -35.610 27.195 1.00 0.00 C ATOM 42 CG GLU A 4 24.205 -36.363 26.752 1.00 0.00 C ATOM 43 CD GLU A 4 25.333 -35.374 26.473 1.00 0.00 C ATOM 44 OE1 GLU A 4 25.053 -34.188 26.410 1.00 0.00 O ATOM 45 OE2 GLU A 4 26.460 -35.818 26.327 1.00 0.00 O1- ATOM 0 H GLU A 4 21.829 -36.596 25.197 1.00 0.00 H new ATOM 0 HA GLU A 4 22.100 -37.476 27.859 1.00 0.00 H new ATOM 0 HB2 GLU A 4 22.713 -34.822 26.480 1.00 0.00 H new ATOM 0 HB3 GLU A 4 23.121 -35.127 28.157 1.00 0.00 H new ATOM 0 HG2 GLU A 4 24.510 -37.066 27.527 1.00 0.00 H new ATOM 0 HG3 GLU A 4 23.992 -36.947 25.857 1.00 0.00 H new ATOM 52 N LYS A 5 19.769 -35.185 27.375 1.00 0.00 N ATOM 53 CA LYS A 5 18.634 -34.538 28.036 1.00 0.00 C ATOM 54 C LYS A 5 17.449 -35.493 28.130 1.00 0.00 C ATOM 55 O LYS A 5 16.695 -35.467 29.101 1.00 0.00 O ATOM 56 CB LYS A 5 18.227 -33.276 27.269 1.00 0.00 C ATOM 57 CG LYS A 5 18.131 -33.593 25.775 1.00 0.00 C ATOM 58 CD LYS A 5 17.534 -32.402 25.014 1.00 0.00 C ATOM 59 CE LYS A 5 18.572 -31.282 24.880 1.00 0.00 C ATOM 60 NZ LYS A 5 18.036 -30.215 23.988 1.00 0.00 N1+ ATOM 0 H LYS A 5 19.848 -34.996 26.376 1.00 0.00 H new ATOM 0 HA LYS A 5 18.937 -34.261 29.046 1.00 0.00 H new ATOM 0 HB2 LYS A 5 17.269 -32.909 27.636 1.00 0.00 H new ATOM 0 HB3 LYS A 5 18.957 -32.484 27.437 1.00 0.00 H new ATOM 0 HG2 LYS A 5 19.121 -33.825 25.382 1.00 0.00 H new ATOM 0 HG3 LYS A 5 17.512 -34.477 25.623 1.00 0.00 H new ATOM 0 HD2 LYS A 5 17.204 -32.722 24.025 1.00 0.00 H new ATOM 0 HD3 LYS A 5 16.654 -32.031 25.539 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.805 -30.868 25.861 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.502 -31.679 24.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.266 -29.282 24.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 18.464 -30.304 23.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.004 -30.314 23.910 1.00 0.00 H new ATOM 74 N LEU A 6 17.291 -36.334 27.114 1.00 0.00 N ATOM 75 CA LEU A 6 16.190 -37.299 27.089 1.00 0.00 C ATOM 76 C LEU A 6 14.847 -36.609 27.352 1.00 0.00 C ATOM 77 O LEU A 6 13.817 -37.272 27.474 1.00 0.00 O ATOM 78 CB LEU A 6 16.436 -38.392 28.152 1.00 0.00 C ATOM 79 CG LEU A 6 15.760 -39.716 27.740 1.00 0.00 C ATOM 80 CD1 LEU A 6 16.667 -40.503 26.779 1.00 0.00 C ATOM 81 CD2 LEU A 6 15.484 -40.567 28.986 1.00 0.00 C ATOM 0 H LEU A 6 17.905 -36.370 26.300 1.00 0.00 H new ATOM 0 HA LEU A 6 16.151 -37.752 26.099 1.00 0.00 H new ATOM 0 HB2 LEU A 6 17.507 -38.549 28.278 1.00 0.00 H new ATOM 0 HB3 LEU A 6 16.046 -38.063 29.115 1.00 0.00 H new ATOM 0 HG LEU A 6 14.821 -39.485 27.237 1.00 0.00 H new ATOM 0 HD11 LEU A 6 16.177 -41.435 26.497 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.855 -39.907 25.886 1.00 0.00 H new ATOM 0 HD13 LEU A 6 17.613 -40.726 27.272 1.00 0.00 H new ATOM 0 HD21 LEU A 6 15.006 -41.501 28.690 1.00 0.00 H new ATOM 0 HD22 LEU A 6 16.424 -40.785 29.493 1.00 0.00 H new ATOM 0 HD23 LEU A 6 14.825 -40.021 29.661 1.00 0.00 H new ATOM 93 N THR A 7 14.863 -35.276 27.437 1.00 0.00 N ATOM 94 CA THR A 7 13.637 -34.509 27.684 1.00 0.00 C ATOM 95 C THR A 7 13.555 -33.305 26.748 1.00 0.00 C ATOM 96 O THR A 7 14.566 -32.852 26.213 1.00 0.00 O ATOM 97 CB THR A 7 13.606 -34.026 29.137 1.00 0.00 C ATOM 98 OG1 THR A 7 14.723 -33.182 29.377 1.00 0.00 O ATOM 99 CG2 THR A 7 13.653 -35.228 30.082 1.00 0.00 C ATOM 0 H THR A 7 15.705 -34.708 27.339 1.00 0.00 H new ATOM 0 HA THR A 7 12.783 -35.160 27.496 1.00 0.00 H new ATOM 0 HB THR A 7 12.686 -33.469 29.315 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.545 -33.715 29.358 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.631 -34.880 31.115 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.792 -35.870 29.897 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.570 -35.791 29.909 1.00 0.00 H new ATOM 107 N ALA A 8 12.341 -32.789 26.566 1.00 0.00 N ATOM 108 CA ALA A 8 12.123 -31.626 25.701 1.00 0.00 C ATOM 109 C ALA A 8 12.214 -30.335 26.510 1.00 0.00 C ATOM 110 O ALA A 8 12.061 -29.241 25.970 1.00 0.00 O ATOM 111 CB ALA A 8 10.749 -31.711 25.026 1.00 0.00 C ATOM 0 H ALA A 8 11.495 -33.154 27.003 1.00 0.00 H new ATOM 0 HA ALA A 8 12.898 -31.623 24.935 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.603 -30.840 24.387 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.696 -32.617 24.422 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.970 -31.737 25.788 1.00 0.00 H new ATOM 117 N ASP A 9 12.451 -30.477 27.810 1.00 0.00 N ATOM 118 CA ASP A 9 12.548 -29.315 28.694 1.00 0.00 C ATOM 119 C ASP A 9 13.712 -28.414 28.285 1.00 0.00 C ATOM 120 O ASP A 9 13.666 -27.202 28.495 1.00 0.00 O ATOM 121 CB ASP A 9 12.722 -29.758 30.153 1.00 0.00 C ATOM 122 CG ASP A 9 11.423 -30.363 30.673 1.00 0.00 C ATOM 123 OD1 ASP A 9 10.408 -30.194 30.014 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.458 -30.985 31.721 1.00 0.00 O1- ATOM 0 H ASP A 9 12.579 -31.376 28.274 1.00 0.00 H new ATOM 0 HA ASP A 9 11.620 -28.750 28.604 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.528 -30.488 30.226 1.00 0.00 H new ATOM 0 HB3 ASP A 9 13.008 -28.905 30.769 1.00 0.00 H new ATOM 129 N ALA A 10 14.754 -29.006 27.707 1.00 0.00 N ATOM 130 CA ALA A 10 15.916 -28.223 27.284 1.00 0.00 C ATOM 131 C ALA A 10 15.512 -27.178 26.244 1.00 0.00 C ATOM 132 O ALA A 10 16.042 -26.067 26.240 1.00 0.00 O ATOM 133 CB ALA A 10 17.030 -29.126 26.728 1.00 0.00 C ATOM 0 H ALA A 10 14.820 -30.007 27.522 1.00 0.00 H new ATOM 0 HA ALA A 10 16.306 -27.711 28.164 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.878 -28.512 26.423 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.348 -29.828 27.499 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.654 -29.679 25.867 1.00 0.00 H new ATOM 139 N GLU A 11 14.574 -27.531 25.365 1.00 0.00 N ATOM 140 CA GLU A 11 14.125 -26.599 24.336 1.00 0.00 C ATOM 141 C GLU A 11 13.475 -25.369 24.973 1.00 0.00 C ATOM 142 O GLU A 11 13.632 -24.253 24.476 1.00 0.00 O ATOM 143 CB GLU A 11 13.143 -27.277 23.367 1.00 0.00 C ATOM 144 CG GLU A 11 13.897 -28.297 22.511 1.00 0.00 C ATOM 145 CD GLU A 11 12.914 -29.093 21.661 1.00 0.00 C ATOM 146 OE1 GLU A 11 11.724 -28.989 21.912 1.00 0.00 O ATOM 147 OE2 GLU A 11 13.364 -29.796 20.772 1.00 0.00 O1- ATOM 0 H GLU A 11 14.117 -28.443 25.345 1.00 0.00 H new ATOM 0 HA GLU A 11 14.999 -26.280 23.768 1.00 0.00 H new ATOM 0 HB2 GLU A 11 12.347 -27.771 23.925 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.669 -26.530 22.730 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.614 -27.786 21.869 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.466 -28.971 23.151 1.00 0.00 H new ATOM 154 N LEU A 12 12.751 -25.574 26.074 1.00 0.00 N ATOM 155 CA LEU A 12 12.092 -24.462 26.759 1.00 0.00 C ATOM 156 C LEU A 12 13.128 -23.532 27.387 1.00 0.00 C ATOM 157 O LEU A 12 12.885 -22.336 27.545 1.00 0.00 O ATOM 158 CB LEU A 12 11.129 -24.974 27.844 1.00 0.00 C ATOM 159 CG LEU A 12 9.919 -25.675 27.201 1.00 0.00 C ATOM 160 CD1 LEU A 12 9.106 -26.365 28.301 1.00 0.00 C ATOM 161 CD2 LEU A 12 9.028 -24.655 26.462 1.00 0.00 C ATOM 0 H LEU A 12 12.607 -26.487 26.506 1.00 0.00 H new ATOM 0 HA LEU A 12 11.517 -23.908 26.017 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.650 -25.667 28.504 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.790 -24.141 28.460 1.00 0.00 H new ATOM 0 HG LEU A 12 10.274 -26.409 26.477 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.245 -26.866 27.858 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.731 -27.099 28.809 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.762 -25.621 29.020 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.178 -25.171 26.015 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.668 -23.908 27.169 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.608 -24.165 25.680 1.00 0.00 H new ATOM 173 N GLN A 13 14.283 -24.088 27.748 1.00 0.00 N ATOM 174 CA GLN A 13 15.343 -23.291 28.362 1.00 0.00 C ATOM 175 C GLN A 13 15.815 -22.195 27.405 1.00 0.00 C ATOM 176 O GLN A 13 16.135 -21.087 27.833 1.00 0.00 O ATOM 177 CB GLN A 13 16.527 -24.178 28.795 1.00 0.00 C ATOM 178 CG GLN A 13 17.568 -23.324 29.527 1.00 0.00 C ATOM 179 CD GLN A 13 18.741 -24.196 29.964 1.00 0.00 C ATOM 180 OE1 GLN A 13 19.381 -24.837 29.132 1.00 0.00 O ATOM 181 NE2 GLN A 13 19.063 -24.256 31.227 1.00 0.00 N ATOM 0 H GLN A 13 14.507 -25.076 27.628 1.00 0.00 H new ATOM 0 HA GLN A 13 14.933 -22.819 29.255 1.00 0.00 H new ATOM 0 HB2 GLN A 13 16.176 -24.979 29.446 1.00 0.00 H new ATOM 0 HB3 GLN A 13 16.978 -24.651 27.923 1.00 0.00 H new ATOM 0 HG2 GLN A 13 17.921 -22.526 28.874 1.00 0.00 H new ATOM 0 HG3 GLN A 13 17.114 -22.848 30.396 1.00 0.00 H new ATOM 0 HE21 GLN A 13 18.531 -23.723 31.915 1.00 0.00 H new ATOM 0 HE22 GLN A 13 19.847 -24.835 31.526 1.00 0.00 H new ATOM 190 N ARG A 14 15.863 -22.506 26.109 1.00 0.00 N ATOM 191 CA ARG A 14 16.305 -21.523 25.121 1.00 0.00 C ATOM 192 C ARG A 14 15.385 -20.302 25.123 1.00 0.00 C ATOM 193 O ARG A 14 15.850 -19.172 24.970 1.00 0.00 O ATOM 194 CB ARG A 14 16.377 -22.144 23.712 1.00 0.00 C ATOM 195 CG ARG A 14 16.896 -21.098 22.719 1.00 0.00 C ATOM 196 CD ARG A 14 17.055 -21.739 21.339 1.00 0.00 C ATOM 197 NE ARG A 14 17.527 -20.752 20.376 1.00 0.00 N ATOM 198 CZ ARG A 14 17.770 -21.087 19.114 1.00 0.00 C ATOM 199 NH1 ARG A 14 18.191 -20.184 18.269 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 17.586 -22.316 18.717 1.00 0.00 N ATOM 0 H ARG A 14 15.606 -23.415 25.724 1.00 0.00 H new ATOM 0 HA ARG A 14 17.308 -21.199 25.398 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.035 -23.013 23.719 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.391 -22.494 23.406 1.00 0.00 H new ATOM 0 HG2 ARG A 14 16.203 -20.258 22.664 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.852 -20.701 23.060 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.759 -22.569 21.395 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.101 -22.152 21.010 1.00 0.00 H new ATOM 0 HE ARG A 14 17.673 -19.788 20.676 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.333 -19.223 18.579 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.378 -20.440 17.300 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.255 -23.021 19.376 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.773 -22.572 17.748 1.00 0.00 H new ATOM 214 N LEU A 15 14.080 -20.523 25.294 1.00 0.00 N ATOM 215 CA LEU A 15 13.132 -19.412 25.309 1.00 0.00 C ATOM 216 C LEU A 15 13.426 -18.464 26.472 1.00 0.00 C ATOM 217 O LEU A 15 13.290 -17.248 26.335 1.00 0.00 O ATOM 218 CB LEU A 15 11.678 -19.917 25.394 1.00 0.00 C ATOM 219 CG LEU A 15 11.254 -20.506 24.043 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.160 -21.690 23.678 1.00 0.00 C ATOM 221 CD2 LEU A 15 9.801 -20.980 24.136 1.00 0.00 C ATOM 0 H LEU A 15 13.663 -21.445 25.422 1.00 0.00 H new ATOM 0 HA LEU A 15 13.250 -18.867 24.372 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.591 -20.673 26.174 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.014 -19.097 25.669 1.00 0.00 H new ATOM 0 HG LEU A 15 11.344 -19.742 23.271 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.851 -22.102 22.717 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.194 -21.350 23.612 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.079 -22.460 24.445 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.493 -21.400 23.178 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.716 -21.742 24.911 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.158 -20.136 24.385 1.00 0.00 H new ATOM 233 N LYS A 16 13.830 -19.018 27.615 1.00 0.00 N ATOM 234 CA LYS A 16 14.134 -18.189 28.778 1.00 0.00 C ATOM 235 C LYS A 16 15.297 -17.246 28.473 1.00 0.00 C ATOM 236 O LYS A 16 15.304 -16.099 28.917 1.00 0.00 O ATOM 237 CB LYS A 16 14.457 -19.058 30.005 1.00 0.00 C ATOM 238 CG LYS A 16 13.183 -19.761 30.478 1.00 0.00 C ATOM 239 CD LYS A 16 13.499 -20.627 31.700 1.00 0.00 C ATOM 240 CE LYS A 16 12.222 -21.325 32.175 1.00 0.00 C ATOM 241 NZ LYS A 16 12.532 -22.173 33.360 1.00 0.00 N1+ ATOM 0 H LYS A 16 13.953 -20.020 27.759 1.00 0.00 H new ATOM 0 HA LYS A 16 13.251 -17.592 29.007 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.220 -19.795 29.752 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.863 -18.440 30.806 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.420 -19.024 30.729 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.777 -20.379 29.677 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.258 -21.367 31.448 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.908 -20.010 32.500 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.464 -20.585 32.432 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.810 -21.938 31.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.665 -22.648 33.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.241 -22.888 33.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.906 -21.577 34.125 1.00 0.00 H new ATOM 255 N ASN A 17 16.279 -17.729 27.708 1.00 0.00 N ATOM 256 CA ASN A 17 17.428 -16.902 27.356 1.00 0.00 C ATOM 257 C ASN A 17 16.985 -15.697 26.528 1.00 0.00 C ATOM 258 O ASN A 17 17.535 -14.603 26.668 1.00 0.00 O ATOM 259 CB ASN A 17 18.481 -17.719 26.587 1.00 0.00 C ATOM 260 CG ASN A 17 19.164 -18.701 27.532 1.00 0.00 C ATOM 261 OD1 ASN A 17 19.139 -18.515 28.749 1.00 0.00 O ATOM 262 ND2 ASN A 17 19.775 -19.746 27.043 1.00 0.00 N ATOM 0 H ASN A 17 16.300 -18.675 27.327 1.00 0.00 H new ATOM 0 HA ASN A 17 17.882 -16.545 28.280 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.008 -18.259 25.767 1.00 0.00 H new ATOM 0 HB3 ASN A 17 19.221 -17.052 26.145 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.232 -20.409 27.669 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.795 -19.899 26.035 1.00 0.00 H new ATOM 269 N GLU A 18 15.989 -15.897 25.665 1.00 0.00 N ATOM 270 CA GLU A 18 15.490 -14.809 24.826 1.00 0.00 C ATOM 271 C GLU A 18 14.768 -13.768 25.702 1.00 0.00 C ATOM 272 O GLU A 18 14.322 -14.097 26.801 1.00 0.00 O ATOM 273 CB GLU A 18 14.530 -15.349 23.755 1.00 0.00 C ATOM 274 CG GLU A 18 14.131 -14.222 22.801 1.00 0.00 C ATOM 275 CD GLU A 18 13.266 -14.775 21.674 1.00 0.00 C ATOM 276 OE1 GLU A 18 13.013 -15.968 21.678 1.00 0.00 O ATOM 277 OE2 GLU A 18 12.869 -13.997 20.822 1.00 0.00 O1- ATOM 0 H GLU A 18 15.517 -16.791 25.530 1.00 0.00 H new ATOM 0 HA GLU A 18 16.335 -14.337 24.325 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.007 -16.156 23.199 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.642 -15.769 24.228 1.00 0.00 H new ATOM 0 HG2 GLU A 18 13.585 -13.451 23.344 1.00 0.00 H new ATOM 0 HG3 GLU A 18 15.023 -13.751 22.388 1.00 0.00 H new ATOM 284 N ARG A 19 14.656 -12.513 25.234 1.00 0.00 N ATOM 285 CA ARG A 19 13.992 -11.473 26.017 1.00 0.00 C ATOM 286 C ARG A 19 13.337 -10.445 25.100 1.00 0.00 C ATOM 287 O ARG A 19 13.548 -10.464 23.887 1.00 0.00 O ATOM 288 CB ARG A 19 15.008 -10.782 26.933 1.00 0.00 C ATOM 289 CG ARG A 19 16.127 -10.156 26.094 1.00 0.00 C ATOM 290 CD ARG A 19 17.110 -9.433 27.015 1.00 0.00 C ATOM 291 NE ARG A 19 16.465 -8.286 27.642 1.00 0.00 N ATOM 292 CZ ARG A 19 17.093 -7.562 28.561 1.00 0.00 C ATOM 293 NH1 ARG A 19 16.494 -6.541 29.110 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 18.311 -7.872 28.917 1.00 0.00 N ATOM 0 H ARG A 19 15.013 -12.203 24.330 1.00 0.00 H new ATOM 0 HA ARG A 19 13.216 -11.939 26.625 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.512 -10.013 27.525 1.00 0.00 H new ATOM 0 HB3 ARG A 19 15.428 -11.503 27.634 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.645 -10.928 25.525 1.00 0.00 H new ATOM 0 HG3 ARG A 19 15.707 -9.456 25.372 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.473 -10.118 27.781 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.979 -9.104 26.445 1.00 0.00 H new ATOM 0 HE ARG A 19 15.514 -8.035 27.370 1.00 0.00 H new ATOM 0 HH11 ARG A 19 15.543 -6.299 28.833 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.977 -5.985 29.816 1.00 0.00 H new ATOM 0 HH21 ARG A 19 18.780 -8.670 28.489 1.00 0.00 H new ATOM 0 HH22 ARG A 19 18.793 -7.316 29.623 1.00 0.00 H new ATOM 308 N HIS A 20 12.538 -9.558 25.689 1.00 0.00 N ATOM 309 CA HIS A 20 11.842 -8.517 24.923 1.00 0.00 C ATOM 310 C HIS A 20 10.713 -9.137 24.094 1.00 0.00 C ATOM 311 O HIS A 20 10.185 -8.512 23.175 1.00 0.00 O ATOM 312 CB HIS A 20 12.845 -7.804 23.996 1.00 0.00 C ATOM 313 CG HIS A 20 12.343 -6.430 23.634 1.00 0.00 C ATOM 314 ND1 HIS A 20 11.345 -6.230 22.696 1.00 0.00 N ATOM 315 CD2 HIS A 20 12.699 -5.180 24.076 1.00 0.00 C ATOM 316 CE1 HIS A 20 11.139 -4.902 22.600 1.00 0.00 C ATOM 317 NE2 HIS A 20 11.938 -4.217 23.422 1.00 0.00 N ATOM 0 H HIS A 20 12.354 -9.536 26.692 1.00 0.00 H new ATOM 0 HA HIS A 20 11.410 -7.793 25.614 1.00 0.00 H new ATOM 0 HB2 HIS A 20 13.814 -7.725 24.490 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.995 -8.393 23.091 1.00 0.00 H new ATOM 0 HD1 HIS A 20 10.855 -6.956 22.173 1.00 0.00 H new ATOM 0 HD2 HIS A 20 13.456 -4.975 24.819 1.00 0.00 H new ATOM 0 HE1 HIS A 20 10.416 -4.447 21.939 1.00 0.00 H new ATOM 325 N GLU A 21 10.350 -10.375 24.435 1.00 0.00 N ATOM 326 CA GLU A 21 9.280 -11.085 23.724 1.00 0.00 C ATOM 327 C GLU A 21 7.903 -10.478 24.016 1.00 0.00 C ATOM 328 O GLU A 21 7.040 -10.441 23.139 1.00 0.00 O ATOM 329 CB GLU A 21 9.279 -12.582 24.080 1.00 0.00 C ATOM 330 CG GLU A 21 10.506 -13.257 23.462 1.00 0.00 C ATOM 331 CD GLU A 21 10.611 -14.696 23.955 1.00 0.00 C ATOM 332 OE1 GLU A 21 9.902 -15.035 24.889 1.00 0.00 O ATOM 333 OE2 GLU A 21 11.399 -15.439 23.393 1.00 0.00 O1- ATOM 0 H GLU A 21 10.777 -10.906 25.194 1.00 0.00 H new ATOM 0 HA GLU A 21 9.480 -10.975 22.658 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.288 -12.709 25.163 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.368 -13.053 23.712 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.432 -13.241 22.375 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.408 -12.706 23.728 1.00 0.00 H new ATOM 340 N GLU A 22 7.697 -10.016 25.249 1.00 0.00 N ATOM 341 CA GLU A 22 6.407 -9.431 25.628 1.00 0.00 C ATOM 342 C GLU A 22 6.122 -8.185 24.802 1.00 0.00 C ATOM 343 O GLU A 22 4.967 -7.839 24.558 1.00 0.00 O ATOM 344 CB GLU A 22 6.379 -9.076 27.121 1.00 0.00 C ATOM 345 CG GLU A 22 6.349 -10.358 27.952 1.00 0.00 C ATOM 346 CD GLU A 22 6.464 -10.022 29.434 1.00 0.00 C ATOM 347 OE1 GLU A 22 6.752 -8.877 29.742 1.00 0.00 O ATOM 348 OE2 GLU A 22 6.263 -10.914 30.242 1.00 0.00 O1- ATOM 0 H GLU A 22 8.394 -10.033 25.994 1.00 0.00 H new ATOM 0 HA GLU A 22 5.636 -10.176 25.432 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.256 -8.483 27.381 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.504 -8.466 27.344 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.423 -10.901 27.765 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.168 -11.013 27.655 1.00 0.00 H new ATOM 355 N ALA A 23 7.182 -7.515 24.375 1.00 0.00 N ATOM 356 CA ALA A 23 7.031 -6.301 23.574 1.00 0.00 C ATOM 357 C ALA A 23 6.305 -6.611 22.267 1.00 0.00 C ATOM 358 O ALA A 23 5.708 -5.726 21.656 1.00 0.00 O ATOM 359 CB ALA A 23 8.395 -5.673 23.264 1.00 0.00 C ATOM 0 H ALA A 23 8.147 -7.784 24.565 1.00 0.00 H new ATOM 0 HA ALA A 23 6.442 -5.591 24.155 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.254 -4.772 22.667 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.897 -5.416 24.196 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.005 -6.385 22.708 1.00 0.00 H new ATOM 365 N GLU A 24 6.358 -7.871 21.844 1.00 0.00 N ATOM 366 CA GLU A 24 5.692 -8.273 20.606 1.00 0.00 C ATOM 367 C GLU A 24 4.182 -8.065 20.717 1.00 0.00 C ATOM 368 O GLU A 24 3.534 -7.668 19.749 1.00 0.00 O ATOM 369 CB GLU A 24 6.006 -9.738 20.248 1.00 0.00 C ATOM 370 CG GLU A 24 7.463 -9.858 19.792 1.00 0.00 C ATOM 371 CD GLU A 24 7.836 -11.328 19.625 1.00 0.00 C ATOM 372 OE1 GLU A 24 7.081 -12.167 20.087 1.00 0.00 O ATOM 373 OE2 GLU A 24 8.871 -11.594 19.036 1.00 0.00 O1- ATOM 0 H GLU A 24 6.847 -8.622 22.331 1.00 0.00 H new ATOM 0 HA GLU A 24 6.076 -7.643 19.804 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.832 -10.379 21.112 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.338 -10.080 19.457 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.603 -9.329 18.849 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.122 -9.387 20.522 1.00 0.00 H new ATOM 380 N LEU A 25 3.623 -8.322 21.900 1.00 0.00 N ATOM 381 CA LEU A 25 2.189 -8.139 22.104 1.00 0.00 C ATOM 382 C LEU A 25 1.820 -6.664 21.949 1.00 0.00 C ATOM 383 O LEU A 25 0.758 -6.334 21.419 1.00 0.00 O ATOM 384 CB LEU A 25 1.743 -8.658 23.485 1.00 0.00 C ATOM 385 CG LEU A 25 1.823 -10.195 23.531 1.00 0.00 C ATOM 386 CD1 LEU A 25 1.595 -10.661 24.973 1.00 0.00 C ATOM 387 CD2 LEU A 25 0.753 -10.822 22.608 1.00 0.00 C ATOM 0 H LEU A 25 4.133 -8.652 22.719 1.00 0.00 H new ATOM 0 HA LEU A 25 1.666 -8.722 21.346 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.376 -8.231 24.263 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.723 -8.334 23.690 1.00 0.00 H new ATOM 0 HG LEU A 25 2.807 -10.513 23.185 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.650 -11.749 25.017 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.361 -10.233 25.619 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.612 -10.333 25.310 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.825 -11.909 22.654 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.239 -10.510 22.936 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.917 -10.490 21.583 1.00 0.00 H new ATOM 399 N GLU A 26 2.709 -5.776 22.396 1.00 0.00 N ATOM 400 CA GLU A 26 2.460 -4.337 22.274 1.00 0.00 C ATOM 401 C GLU A 26 2.454 -3.920 20.804 1.00 0.00 C ATOM 402 O GLU A 26 1.692 -3.039 20.405 1.00 0.00 O ATOM 403 CB GLU A 26 3.482 -3.494 23.066 1.00 0.00 C ATOM 404 CG GLU A 26 3.186 -3.563 24.575 1.00 0.00 C ATOM 405 CD GLU A 26 4.329 -2.921 25.355 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.377 -2.713 24.767 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.138 -2.647 26.527 1.00 0.00 O1- ATOM 0 H GLU A 26 3.595 -6.021 22.839 1.00 0.00 H new ATOM 0 HA GLU A 26 1.479 -4.144 22.707 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.491 -3.857 22.871 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.446 -2.458 22.730 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.250 -3.050 24.795 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.061 -4.601 24.883 1.00 0.00 H new ATOM 414 N ARG A 27 3.303 -4.558 20.002 1.00 0.00 N ATOM 415 CA ARG A 27 3.377 -4.238 18.578 1.00 0.00 C ATOM 416 C ARG A 27 2.072 -4.613 17.879 1.00 0.00 C ATOM 417 O ARG A 27 1.707 -4.016 16.866 1.00 0.00 O ATOM 418 CB ARG A 27 4.554 -4.965 17.907 1.00 0.00 C ATOM 419 CG ARG A 27 5.878 -4.359 18.382 1.00 0.00 C ATOM 420 CD ARG A 27 7.041 -5.189 17.836 1.00 0.00 C ATOM 421 NE ARG A 27 7.056 -5.139 16.379 1.00 0.00 N ATOM 422 CZ ARG A 27 7.874 -5.916 15.674 1.00 0.00 C ATOM 423 NH1 ARG A 27 7.867 -5.855 14.371 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 8.681 -6.738 16.286 1.00 0.00 N ATOM 0 H ARG A 27 3.943 -5.291 20.308 1.00 0.00 H new ATOM 0 HA ARG A 27 3.537 -3.164 18.486 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.522 -6.027 18.149 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.474 -4.882 16.823 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.962 -3.327 18.041 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.911 -4.338 19.471 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.984 -4.810 18.230 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.948 -6.222 18.171 1.00 0.00 H new ATOM 0 HE ARG A 27 6.429 -4.498 15.892 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.235 -5.212 13.894 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.494 -6.450 13.829 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.685 -6.785 17.305 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.308 -7.334 15.746 1.00 0.00 H new ATOM 438 N LEU A 28 1.370 -5.603 18.427 1.00 0.00 N ATOM 439 CA LEU A 28 0.106 -6.039 17.838 1.00 0.00 C ATOM 440 C LEU A 28 -0.905 -4.890 17.839 1.00 0.00 C ATOM 441 O LEU A 28 -1.652 -4.716 16.876 1.00 0.00 O ATOM 442 CB LEU A 28 -0.459 -7.271 18.580 1.00 0.00 C ATOM 443 CG LEU A 28 -1.795 -7.707 17.955 1.00 0.00 C ATOM 444 CD1 LEU A 28 -1.594 -8.086 16.479 1.00 0.00 C ATOM 445 CD2 LEU A 28 -2.329 -8.918 18.729 1.00 0.00 C ATOM 0 H LEU A 28 1.650 -6.112 19.266 1.00 0.00 H new ATOM 0 HA LEU A 28 0.294 -6.333 16.805 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.257 -8.092 18.533 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.603 -7.034 19.634 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.507 -6.884 18.009 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.547 -8.393 16.049 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.209 -7.226 15.932 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.883 -8.909 16.408 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.277 -9.238 18.296 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.609 -9.734 18.669 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.481 -8.644 19.773 1.00 0.00 H new ATOM 457 N LYS A 29 -0.922 -4.100 18.914 1.00 0.00 N ATOM 458 CA LYS A 29 -1.848 -2.972 18.995 1.00 0.00 C ATOM 459 C LYS A 29 -1.544 -1.949 17.902 1.00 0.00 C ATOM 460 O LYS A 29 -2.457 -1.344 17.339 1.00 0.00 O ATOM 461 CB LYS A 29 -1.803 -2.304 20.383 1.00 0.00 C ATOM 462 CG LYS A 29 -2.434 -3.234 21.425 1.00 0.00 C ATOM 463 CD LYS A 29 -2.389 -2.563 22.800 1.00 0.00 C ATOM 464 CE LYS A 29 -3.028 -3.485 23.839 1.00 0.00 C ATOM 465 NZ LYS A 29 -2.978 -2.835 25.179 1.00 0.00 N1+ ATOM 0 H LYS A 29 -0.316 -4.218 19.726 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.855 -3.359 18.843 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.772 -2.082 20.657 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.338 -1.355 20.358 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.465 -3.458 21.151 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.898 -4.183 21.454 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.357 -2.346 23.077 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.918 -1.611 22.769 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.061 -3.698 23.565 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.502 -4.439 23.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.413 -3.462 25.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.988 -2.653 25.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.499 -1.935 25.148 1.00 0.00 H new ATOM 479 N SER A 30 -0.260 -1.758 17.602 1.00 0.00 N ATOM 480 CA SER A 30 0.137 -0.805 16.570 1.00 0.00 C ATOM 481 C SER A 30 -0.432 -1.213 15.211 1.00 0.00 C ATOM 482 O SER A 30 -0.814 -0.359 14.412 1.00 0.00 O ATOM 483 CB SER A 30 1.667 -0.686 16.494 1.00 0.00 C ATOM 484 OG SER A 30 2.152 -0.116 17.703 1.00 0.00 O ATOM 0 H SER A 30 0.514 -2.245 18.054 1.00 0.00 H new ATOM 0 HA SER A 30 -0.270 0.170 16.838 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.113 -1.668 16.336 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.954 -0.066 15.645 1.00 0.00 H new ATOM 0 HG SER A 30 3.128 -0.040 17.660 1.00 0.00 H new ATOM 490 N GLU A 31 -0.488 -2.519 14.953 1.00 0.00 N ATOM 491 CA GLU A 31 -1.019 -3.010 13.682 1.00 0.00 C ATOM 492 C GLU A 31 -2.482 -2.593 13.516 1.00 0.00 C ATOM 493 O GLU A 31 -2.925 -2.284 12.410 1.00 0.00 O ATOM 494 CB GLU A 31 -0.888 -4.540 13.576 1.00 0.00 C ATOM 495 CG GLU A 31 -1.380 -5.002 12.202 1.00 0.00 C ATOM 496 CD GLU A 31 -1.188 -6.508 12.061 1.00 0.00 C ATOM 497 OE1 GLU A 31 -0.702 -7.114 13.000 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.531 -7.033 11.014 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.177 -3.247 15.596 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.431 -2.563 12.881 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.151 -4.837 13.721 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.470 -5.021 14.363 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.433 -4.748 12.079 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.832 -4.482 11.416 1.00 0.00 H new ATOM 505 N ALA A 32 -3.234 -2.597 14.619 1.00 0.00 N ATOM 506 CA ALA A 32 -4.652 -2.227 14.573 1.00 0.00 C ATOM 507 C ALA A 32 -4.825 -0.786 14.103 1.00 0.00 C ATOM 508 O ALA A 32 -5.895 -0.406 13.629 1.00 0.00 O ATOM 509 CB ALA A 32 -5.304 -2.395 15.952 1.00 0.00 C ATOM 0 H ALA A 32 -2.891 -2.849 15.546 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.142 -2.893 13.863 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.356 -2.115 15.894 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.223 -3.435 16.269 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.797 -1.755 16.674 1.00 0.00 H new ATOM 515 N ALA A 33 -3.773 0.016 14.238 1.00 0.00 N ATOM 516 CA ALA A 33 -3.840 1.414 13.819 1.00 0.00 C ATOM 517 C ALA A 33 -4.156 1.512 12.327 1.00 0.00 C ATOM 518 O ALA A 33 -4.838 2.433 11.891 1.00 0.00 O ATOM 519 CB ALA A 33 -2.529 2.158 14.132 1.00 0.00 C ATOM 0 H ALA A 33 -2.876 -0.272 14.628 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.642 1.890 14.384 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.613 3.195 13.808 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.341 2.128 15.205 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.704 1.679 13.605 1.00 0.00 H new ATOM 525 N ASP A 34 -3.661 0.556 11.545 1.00 0.00 N ATOM 526 CA ASP A 34 -3.912 0.556 10.103 1.00 0.00 C ATOM 527 C ASP A 34 -5.408 0.416 9.823 1.00 0.00 C ATOM 528 O ASP A 34 -5.888 0.800 8.758 1.00 0.00 O ATOM 529 CB ASP A 34 -3.148 -0.586 9.416 1.00 0.00 C ATOM 530 CG ASP A 34 -3.220 -0.424 7.900 1.00 0.00 C ATOM 531 OD1 ASP A 34 -3.965 0.429 7.449 1.00 0.00 O ATOM 532 OD2 ASP A 34 -2.526 -1.155 7.214 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.090 -0.221 11.878 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.560 1.505 9.700 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.108 -0.586 9.741 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.573 -1.546 9.708 1.00 0.00 H new ATOM 537 N HIS A 35 -6.133 -0.153 10.781 1.00 0.00 N ATOM 538 CA HIS A 35 -7.574 -0.361 10.623 1.00 0.00 C ATOM 539 C HIS A 35 -8.364 0.886 11.020 1.00 0.00 C ATOM 540 O HIS A 35 -9.593 0.884 10.971 1.00 0.00 O ATOM 541 CB HIS A 35 -8.032 -1.542 11.485 1.00 0.00 C ATOM 542 CG HIS A 35 -7.388 -2.811 10.993 1.00 0.00 C ATOM 543 ND1 HIS A 35 -7.465 -3.998 11.704 1.00 0.00 N ATOM 544 CD2 HIS A 35 -6.647 -3.094 9.871 1.00 0.00 C ATOM 545 CE1 HIS A 35 -6.790 -4.932 11.010 1.00 0.00 C ATOM 546 NE2 HIS A 35 -6.271 -4.435 9.884 1.00 0.00 N ATOM 0 H HIS A 35 -5.753 -0.477 11.670 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.764 -0.573 9.571 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.765 -1.368 12.528 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.117 -1.635 11.445 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.395 -2.385 9.097 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.681 -5.959 11.325 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.718 -4.931 9.184 1.00 0.00 H new ATOM 554 N ASP A 36 -7.663 1.948 11.413 1.00 0.00 N ATOM 555 CA ASP A 36 -8.343 3.182 11.809 1.00 0.00 C ATOM 556 C ASP A 36 -8.767 3.973 10.572 1.00 0.00 C ATOM 557 O ASP A 36 -9.362 5.045 10.682 1.00 0.00 O ATOM 558 CB ASP A 36 -7.424 4.048 12.674 1.00 0.00 C ATOM 559 CG ASP A 36 -6.263 4.593 11.845 1.00 0.00 C ATOM 560 OD1 ASP A 36 -6.185 4.262 10.675 1.00 0.00 O ATOM 561 OD2 ASP A 36 -5.467 5.337 12.396 1.00 0.00 O1- ATOM 0 H ASP A 36 -6.645 1.982 11.466 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.227 2.912 12.387 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.991 4.874 13.103 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.039 3.460 13.507 1.00 0.00 H new ATOM 566 N LYS A 37 -8.450 3.436 9.394 1.00 0.00 N ATOM 567 CA LYS A 37 -8.795 4.104 8.140 1.00 0.00 C ATOM 568 C LYS A 37 -10.310 4.237 7.991 1.00 0.00 C ATOM 569 O LYS A 37 -10.798 5.164 7.344 1.00 0.00 O ATOM 570 CB LYS A 37 -8.231 3.318 6.953 1.00 0.00 C ATOM 571 CG LYS A 37 -8.929 1.956 6.863 1.00 0.00 C ATOM 572 CD LYS A 37 -8.204 1.049 5.859 1.00 0.00 C ATOM 573 CE LYS A 37 -8.492 1.509 4.426 1.00 0.00 C ATOM 574 NZ LYS A 37 -7.912 0.526 3.468 1.00 0.00 N1+ ATOM 0 H LYS A 37 -7.960 2.549 9.282 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.357 5.102 8.157 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.381 3.877 6.029 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.156 3.181 7.072 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.945 1.483 7.845 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.967 2.091 6.557 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.131 1.071 6.047 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.529 0.017 5.990 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.567 1.597 4.269 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.064 2.497 4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.105 0.835 2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.884 0.464 3.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.341 -0.408 3.627 1.00 0.00 H new ATOM 588 N LYS A 38 -11.047 3.310 8.593 1.00 0.00 N ATOM 589 CA LYS A 38 -12.504 3.340 8.519 1.00 0.00 C ATOM 590 C LYS A 38 -13.049 4.613 9.168 1.00 0.00 C ATOM 591 O LYS A 38 -14.038 5.177 8.702 1.00 0.00 O ATOM 592 CB LYS A 38 -13.114 2.097 9.189 1.00 0.00 C ATOM 593 CG LYS A 38 -12.801 0.862 8.343 1.00 0.00 C ATOM 594 CD LYS A 38 -13.405 -0.378 9.007 1.00 0.00 C ATOM 595 CE LYS A 38 -13.098 -1.613 8.159 1.00 0.00 C ATOM 596 NZ LYS A 38 -13.679 -2.820 8.808 1.00 0.00 N1+ ATOM 0 H LYS A 38 -10.664 2.534 9.134 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.788 3.336 7.467 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.709 1.976 10.194 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.192 2.218 9.292 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -13.207 0.984 7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.723 0.743 8.239 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.996 -0.502 10.010 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.483 -0.257 9.115 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.511 -1.491 7.158 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.020 -1.731 8.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.470 -3.659 8.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.265 -2.939 9.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.709 -2.706 8.893 1.00 0.00 H new ATOM 610 N GLU A 39 -12.402 5.063 10.243 1.00 0.00 N ATOM 611 CA GLU A 39 -12.844 6.271 10.934 1.00 0.00 C ATOM 612 C GLU A 39 -12.759 7.484 10.008 1.00 0.00 C ATOM 613 O GLU A 39 -13.598 8.383 10.078 1.00 0.00 O ATOM 614 CB GLU A 39 -12.010 6.513 12.203 1.00 0.00 C ATOM 615 CG GLU A 39 -12.353 5.449 13.246 1.00 0.00 C ATOM 616 CD GLU A 39 -11.417 5.573 14.445 1.00 0.00 C ATOM 617 OE1 GLU A 39 -10.440 6.295 14.335 1.00 0.00 O ATOM 618 OE2 GLU A 39 -11.692 4.943 15.453 1.00 0.00 O1- ATOM 0 H GLU A 39 -11.581 4.615 10.649 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.884 6.128 11.227 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.947 6.476 11.965 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.213 7.507 12.601 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.388 5.564 13.569 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -12.265 4.455 12.807 1.00 0.00 H new ATOM 625 N ALA A 40 -11.746 7.510 9.142 1.00 0.00 N ATOM 626 CA ALA A 40 -11.580 8.631 8.218 1.00 0.00 C ATOM 627 C ALA A 40 -12.787 8.744 7.289 1.00 0.00 C ATOM 628 O ALA A 40 -13.095 9.825 6.789 1.00 0.00 O ATOM 629 CB ALA A 40 -10.297 8.475 7.384 1.00 0.00 C ATOM 0 H ALA A 40 -11.038 6.780 9.061 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.500 9.541 8.812 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.199 9.322 6.706 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.433 8.440 8.048 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.348 7.552 6.807 1.00 0.00 H new ATOM 635 N GLU A 41 -13.471 7.623 7.063 1.00 0.00 N ATOM 636 CA GLU A 41 -14.643 7.623 6.192 1.00 0.00 C ATOM 637 C GLU A 41 -15.729 8.533 6.770 1.00 0.00 C ATOM 638 O GLU A 41 -16.420 9.229 6.028 1.00 0.00 O ATOM 639 CB GLU A 41 -15.180 6.190 5.984 1.00 0.00 C ATOM 640 CG GLU A 41 -16.392 6.212 5.045 1.00 0.00 C ATOM 641 CD GLU A 41 -15.983 6.730 3.669 1.00 0.00 C ATOM 642 OE1 GLU A 41 -14.804 6.673 3.363 1.00 0.00 O ATOM 643 OE2 GLU A 41 -16.858 7.173 2.942 1.00 0.00 O1- ATOM 0 H GLU A 41 -13.237 6.715 7.465 1.00 0.00 H new ATOM 0 HA GLU A 41 -14.347 8.010 5.217 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.397 5.557 5.565 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.461 5.756 6.943 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.810 5.209 4.955 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -17.174 6.846 5.463 1.00 0.00 H new ATOM 650 N ARG A 42 -15.877 8.529 8.096 1.00 0.00 N ATOM 651 CA ARG A 42 -16.887 9.368 8.740 1.00 0.00 C ATOM 652 C ARG A 42 -16.613 10.848 8.455 1.00 0.00 C ATOM 653 O ARG A 42 -17.544 11.631 8.263 1.00 0.00 O ATOM 654 CB ARG A 42 -16.940 9.112 10.258 1.00 0.00 C ATOM 655 CG ARG A 42 -18.046 9.966 10.884 1.00 0.00 C ATOM 656 CD ARG A 42 -18.138 9.663 12.380 1.00 0.00 C ATOM 657 NE ARG A 42 -19.174 10.481 12.999 1.00 0.00 N ATOM 658 CZ ARG A 42 -19.438 10.391 14.297 1.00 0.00 C ATOM 659 NH1 ARG A 42 -20.374 11.131 14.827 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -18.761 9.562 15.044 1.00 0.00 N ATOM 0 H ARG A 42 -15.319 7.963 8.736 1.00 0.00 H new ATOM 0 HA ARG A 42 -17.859 9.105 8.322 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -17.128 8.056 10.453 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.979 9.354 10.712 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -17.835 11.024 10.729 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -19.000 9.756 10.400 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -18.360 8.607 12.531 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -17.178 9.858 12.857 1.00 0.00 H new ATOM 0 HE ARG A 42 -19.706 11.135 12.424 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -20.903 11.779 14.244 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -20.576 11.061 15.824 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -18.030 8.984 14.630 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -18.963 9.492 16.041 1.00 0.00 H new ATOM 674 N LYS A 43 -15.334 11.228 8.434 1.00 0.00 N ATOM 675 CA LYS A 43 -14.961 12.618 8.179 1.00 0.00 C ATOM 676 C LYS A 43 -15.315 13.030 6.751 1.00 0.00 C ATOM 677 O LYS A 43 -15.474 14.215 6.461 1.00 0.00 O ATOM 678 CB LYS A 43 -13.458 12.819 8.406 1.00 0.00 C ATOM 679 CG LYS A 43 -13.147 12.674 9.899 1.00 0.00 C ATOM 680 CD LYS A 43 -11.630 12.621 10.128 1.00 0.00 C ATOM 681 CE LYS A 43 -10.999 13.990 9.853 1.00 0.00 C ATOM 682 NZ LYS A 43 -9.568 13.967 10.269 1.00 0.00 N1+ ATOM 0 H LYS A 43 -14.547 10.598 8.589 1.00 0.00 H new ATOM 0 HA LYS A 43 -15.521 13.243 8.874 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -12.891 12.086 7.832 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -13.154 13.805 8.054 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -13.575 13.512 10.449 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -13.612 11.768 10.287 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.421 12.317 11.154 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.184 11.870 9.476 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.077 14.233 8.793 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -11.535 14.766 10.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.138 14.895 10.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.505 13.753 11.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.061 13.236 9.730 1.00 0.00 H new ATOM 696 N ALA A 44 -15.430 12.047 5.863 1.00 0.00 N ATOM 697 CA ALA A 44 -15.758 12.333 4.464 1.00 0.00 C ATOM 698 C ALA A 44 -17.121 13.013 4.360 1.00 0.00 C ATOM 699 O ALA A 44 -17.403 13.707 3.382 1.00 0.00 O ATOM 700 CB ALA A 44 -15.759 11.047 3.626 1.00 0.00 C ATOM 0 H ALA A 44 -15.304 11.058 6.079 1.00 0.00 H new ATOM 0 HA ALA A 44 -14.993 13.005 4.075 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -16.005 11.287 2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -14.772 10.586 3.666 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -16.500 10.354 4.024 1.00 0.00 H new ATOM 706 N LEU A 45 -17.962 12.813 5.370 1.00 0.00 N ATOM 707 CA LEU A 45 -19.292 13.415 5.372 1.00 0.00 C ATOM 708 C LEU A 45 -19.188 14.941 5.389 1.00 0.00 C ATOM 709 O LEU A 45 -19.992 15.628 4.761 1.00 0.00 O ATOM 710 CB LEU A 45 -20.114 12.926 6.579 1.00 0.00 C ATOM 711 CG LEU A 45 -20.448 11.435 6.421 1.00 0.00 C ATOM 712 CD1 LEU A 45 -21.070 10.923 7.723 1.00 0.00 C ATOM 713 CD2 LEU A 45 -21.435 11.218 5.252 1.00 0.00 C ATOM 0 H LEU A 45 -17.750 12.245 6.190 1.00 0.00 H new ATOM 0 HA LEU A 45 -19.804 13.107 4.460 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.553 13.085 7.500 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -21.033 13.506 6.662 1.00 0.00 H new ATOM 0 HG LEU A 45 -19.532 10.886 6.203 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -21.310 9.865 7.620 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.362 11.056 8.541 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.981 11.483 7.936 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -21.659 10.155 5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -22.356 11.767 5.447 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -20.987 11.579 4.326 1.00 0.00 H new ATOM 725 N GLU A 46 -18.194 15.469 6.105 1.00 0.00 N ATOM 726 CA GLU A 46 -18.013 16.918 6.178 1.00 0.00 C ATOM 727 C GLU A 46 -17.714 17.489 4.790 1.00 0.00 C ATOM 728 O GLU A 46 -18.183 18.574 4.448 1.00 0.00 O ATOM 729 CB GLU A 46 -16.896 17.293 7.171 1.00 0.00 C ATOM 730 CG GLU A 46 -16.781 18.817 7.262 1.00 0.00 C ATOM 731 CD GLU A 46 -15.726 19.197 8.295 1.00 0.00 C ATOM 732 OE1 GLU A 46 -15.143 18.298 8.878 1.00 0.00 O ATOM 733 OE2 GLU A 46 -15.515 20.383 8.487 1.00 0.00 O1- ATOM 0 H GLU A 46 -17.513 14.925 6.634 1.00 0.00 H new ATOM 0 HA GLU A 46 -18.943 17.355 6.543 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -17.114 16.875 8.154 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -15.948 16.865 6.846 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -16.514 19.229 6.289 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -17.744 19.247 7.538 1.00 0.00 H new