USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=5 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+ 156:sc= -0.105 (180deg=-0.825) USER MOD Single : A 7 THR OG1 : rot 37:sc= 0.156 USER MOD Single : A 13 GLN : amide:sc= -0.237 X(o=-0.24,f=-0.24) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.0647 (180deg=-0.467) USER MOD Single : A 17 ASN : amide:sc= -0.0583 K(o=-0.058,f=-2!) USER MOD Single : A 20 HIS : no HD1:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -48:sc= 0.917 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -160:sc= -0.0424 (180deg=-0.521) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 37.967 -16.207 16.975 1.00 0.00 N ATOM 22 CA VAL A 3 36.506 -16.139 16.850 1.00 0.00 C ATOM 23 C VAL A 3 35.887 -17.523 17.020 1.00 0.00 C ATOM 24 O VAL A 3 34.665 -17.673 17.000 1.00 0.00 O ATOM 25 CB VAL A 3 36.104 -15.550 15.487 1.00 0.00 C ATOM 26 CG1 VAL A 3 36.586 -14.099 15.396 1.00 0.00 C ATOM 27 CG2 VAL A 3 36.723 -16.362 14.339 1.00 0.00 C ATOM 0 HA VAL A 3 36.131 -15.487 17.638 1.00 0.00 H new ATOM 0 HB VAL A 3 35.018 -15.590 15.399 1.00 0.00 H new ATOM 0 HG11 VAL A 3 36.302 -13.681 14.430 1.00 0.00 H new ATOM 0 HG12 VAL A 3 36.129 -13.513 16.194 1.00 0.00 H new ATOM 0 HG13 VAL A 3 37.671 -14.069 15.499 1.00 0.00 H new ATOM 0 HG21 VAL A 3 36.426 -15.928 13.385 1.00 0.00 H new ATOM 0 HG22 VAL A 3 37.810 -16.342 14.424 1.00 0.00 H new ATOM 0 HG23 VAL A 3 36.374 -17.393 14.393 1.00 0.00 H new ATOM 37 N GLU A 4 36.737 -18.531 17.188 1.00 0.00 N ATOM 38 CA GLU A 4 36.256 -19.899 17.362 1.00 0.00 C ATOM 39 C GLU A 4 35.418 -20.015 18.637 1.00 0.00 C ATOM 40 O GLU A 4 34.410 -20.721 18.659 1.00 0.00 O ATOM 41 CB GLU A 4 37.426 -20.904 17.391 1.00 0.00 C ATOM 42 CG GLU A 4 36.876 -22.328 17.514 1.00 0.00 C ATOM 43 CD GLU A 4 38.022 -23.332 17.471 1.00 0.00 C ATOM 44 OE1 GLU A 4 39.158 -22.902 17.351 1.00 0.00 O ATOM 45 OE2 GLU A 4 37.747 -24.519 17.557 1.00 0.00 O1- ATOM 0 H GLU A 4 37.752 -18.430 17.207 1.00 0.00 H new ATOM 0 HA GLU A 4 35.626 -20.143 16.507 1.00 0.00 H new ATOM 0 HB2 GLU A 4 38.022 -20.810 16.483 1.00 0.00 H new ATOM 0 HB3 GLU A 4 38.087 -20.685 18.230 1.00 0.00 H new ATOM 0 HG2 GLU A 4 36.323 -22.434 18.447 1.00 0.00 H new ATOM 0 HG3 GLU A 4 36.175 -22.528 16.703 1.00 0.00 H new ATOM 52 N LYS A 5 35.834 -19.321 19.696 1.00 0.00 N ATOM 53 CA LYS A 5 35.101 -19.367 20.959 1.00 0.00 C ATOM 54 C LYS A 5 33.768 -18.633 20.834 1.00 0.00 C ATOM 55 O LYS A 5 32.833 -18.896 21.591 1.00 0.00 O ATOM 56 CB LYS A 5 35.933 -18.726 22.082 1.00 0.00 C ATOM 57 CG LYS A 5 37.220 -19.533 22.324 1.00 0.00 C ATOM 58 CD LYS A 5 36.936 -20.742 23.224 1.00 0.00 C ATOM 59 CE LYS A 5 38.252 -21.452 23.550 1.00 0.00 C ATOM 60 NZ LYS A 5 39.141 -20.528 24.309 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.664 -18.728 19.705 1.00 0.00 H new ATOM 0 HA LYS A 5 34.910 -20.412 21.202 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.185 -17.699 21.816 1.00 0.00 H new ATOM 0 HB3 LYS A 5 35.346 -18.683 22.999 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.629 -19.870 21.372 1.00 0.00 H new ATOM 0 HG3 LYS A 5 37.974 -18.896 22.788 1.00 0.00 H new ATOM 0 HD2 LYS A 5 36.447 -20.419 24.143 1.00 0.00 H new ATOM 0 HD3 LYS A 5 36.253 -21.429 22.724 1.00 0.00 H new ATOM 0 HE2 LYS A 5 38.057 -22.350 24.137 1.00 0.00 H new ATOM 0 HE3 LYS A 5 38.742 -21.772 22.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 39.820 -21.082 24.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 39.657 -19.918 23.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 38.567 -19.938 24.945 1.00 0.00 H new ATOM 74 N LEU A 6 33.682 -17.716 19.871 1.00 0.00 N ATOM 75 CA LEU A 6 32.448 -16.950 19.652 1.00 0.00 C ATOM 76 C LEU A 6 31.590 -17.612 18.578 1.00 0.00 C ATOM 77 O LEU A 6 30.480 -17.162 18.293 1.00 0.00 O ATOM 78 CB LEU A 6 32.762 -15.504 19.236 1.00 0.00 C ATOM 79 CG LEU A 6 33.357 -14.709 20.417 1.00 0.00 C ATOM 80 CD1 LEU A 6 33.873 -13.363 19.899 1.00 0.00 C ATOM 81 CD2 LEU A 6 32.283 -14.465 21.499 1.00 0.00 C ATOM 0 H LEU A 6 34.443 -17.484 19.233 1.00 0.00 H new ATOM 0 HA LEU A 6 31.898 -16.933 20.593 1.00 0.00 H new ATOM 0 HB2 LEU A 6 33.464 -15.505 18.403 1.00 0.00 H new ATOM 0 HB3 LEU A 6 31.852 -15.016 18.885 1.00 0.00 H new ATOM 0 HG LEU A 6 34.173 -15.281 20.859 1.00 0.00 H new ATOM 0 HD11 LEU A 6 34.296 -12.793 20.726 1.00 0.00 H new ATOM 0 HD12 LEU A 6 34.642 -13.534 19.145 1.00 0.00 H new ATOM 0 HD13 LEU A 6 33.049 -12.803 19.456 1.00 0.00 H new ATOM 0 HD21 LEU A 6 32.719 -13.903 22.325 1.00 0.00 H new ATOM 0 HD22 LEU A 6 31.457 -13.897 21.070 1.00 0.00 H new ATOM 0 HD23 LEU A 6 31.913 -15.422 21.867 1.00 0.00 H new ATOM 93 N THR A 7 32.106 -18.681 17.986 1.00 0.00 N ATOM 94 CA THR A 7 31.370 -19.395 16.947 1.00 0.00 C ATOM 95 C THR A 7 30.081 -19.987 17.509 1.00 0.00 C ATOM 96 O THR A 7 29.028 -19.917 16.876 1.00 0.00 O ATOM 97 CB THR A 7 32.236 -20.514 16.365 1.00 0.00 C ATOM 98 OG1 THR A 7 33.402 -19.950 15.780 1.00 0.00 O ATOM 99 CG2 THR A 7 31.444 -21.275 15.302 1.00 0.00 C ATOM 0 H THR A 7 33.023 -19.071 18.204 1.00 0.00 H new ATOM 0 HA THR A 7 31.116 -18.686 16.159 1.00 0.00 H new ATOM 0 HB THR A 7 32.524 -21.203 17.159 1.00 0.00 H new ATOM 0 HG1 THR A 7 33.710 -19.196 16.325 1.00 0.00 H new ATOM 0 HG21 THR A 7 32.062 -22.072 14.888 1.00 0.00 H new ATOM 0 HG22 THR A 7 30.550 -21.706 15.753 1.00 0.00 H new ATOM 0 HG23 THR A 7 31.154 -20.590 14.505 1.00 0.00 H new ATOM 107 N ALA A 8 30.176 -20.573 18.699 1.00 0.00 N ATOM 108 CA ALA A 8 29.012 -21.188 19.347 1.00 0.00 C ATOM 109 C ALA A 8 28.282 -20.179 20.231 1.00 0.00 C ATOM 110 O ALA A 8 27.622 -20.557 21.197 1.00 0.00 O ATOM 111 CB ALA A 8 29.447 -22.387 20.199 1.00 0.00 C ATOM 0 H ALA A 8 31.041 -20.637 19.236 1.00 0.00 H new ATOM 0 HA ALA A 8 28.334 -21.525 18.563 1.00 0.00 H new ATOM 0 HB1 ALA A 8 28.573 -22.833 20.673 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.932 -23.128 19.564 1.00 0.00 H new ATOM 0 HB3 ALA A 8 30.146 -22.054 20.966 1.00 0.00 H new ATOM 117 N ASP A 9 28.404 -18.897 19.897 1.00 0.00 N ATOM 118 CA ASP A 9 27.748 -17.851 20.677 1.00 0.00 C ATOM 119 C ASP A 9 26.276 -17.738 20.291 1.00 0.00 C ATOM 120 O ASP A 9 25.549 -16.898 20.821 1.00 0.00 O ATOM 121 CB ASP A 9 28.442 -16.507 20.446 1.00 0.00 C ATOM 122 CG ASP A 9 28.232 -16.043 19.007 1.00 0.00 C ATOM 123 OD1 ASP A 9 27.587 -16.761 18.260 1.00 0.00 O ATOM 124 OD2 ASP A 9 28.719 -14.976 18.673 1.00 0.00 O1- ATOM 0 H ASP A 9 28.945 -18.560 19.101 1.00 0.00 H new ATOM 0 HA ASP A 9 27.818 -18.117 21.732 1.00 0.00 H new ATOM 0 HB2 ASP A 9 28.047 -15.762 21.137 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.508 -16.600 20.653 1.00 0.00 H new ATOM 129 N ALA A 10 25.844 -18.590 19.366 1.00 0.00 N ATOM 130 CA ALA A 10 24.453 -18.574 18.920 1.00 0.00 C ATOM 131 C ALA A 10 23.515 -18.900 20.081 1.00 0.00 C ATOM 132 O ALA A 10 22.356 -18.487 20.088 1.00 0.00 O ATOM 133 CB ALA A 10 24.227 -19.572 17.773 1.00 0.00 C ATOM 0 H ALA A 10 26.429 -19.293 18.914 1.00 0.00 H new ATOM 0 HA ALA A 10 24.234 -17.571 18.554 1.00 0.00 H new ATOM 0 HB1 ALA A 10 23.183 -19.538 17.462 1.00 0.00 H new ATOM 0 HB2 ALA A 10 24.866 -19.308 16.930 1.00 0.00 H new ATOM 0 HB3 ALA A 10 24.472 -20.578 18.113 1.00 0.00 H new ATOM 139 N GLU A 11 24.024 -19.645 21.061 1.00 0.00 N ATOM 140 CA GLU A 11 23.215 -20.017 22.218 1.00 0.00 C ATOM 141 C GLU A 11 22.788 -18.772 22.997 1.00 0.00 C ATOM 142 O GLU A 11 21.678 -18.715 23.527 1.00 0.00 O ATOM 143 CB GLU A 11 23.985 -20.980 23.136 1.00 0.00 C ATOM 144 CG GLU A 11 24.136 -22.334 22.440 1.00 0.00 C ATOM 145 CD GLU A 11 25.016 -23.256 23.274 1.00 0.00 C ATOM 146 OE1 GLU A 11 25.620 -22.773 24.218 1.00 0.00 O ATOM 147 OE2 GLU A 11 25.076 -24.433 22.958 1.00 0.00 O1- ATOM 0 H GLU A 11 24.981 -19.999 21.077 1.00 0.00 H new ATOM 0 HA GLU A 11 22.322 -20.526 21.856 1.00 0.00 H new ATOM 0 HB2 GLU A 11 24.966 -20.568 23.372 1.00 0.00 H new ATOM 0 HB3 GLU A 11 23.455 -21.101 24.081 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.156 -22.788 22.294 1.00 0.00 H new ATOM 0 HG3 GLU A 11 24.574 -22.197 21.451 1.00 0.00 H new ATOM 154 N LEU A 12 23.670 -17.774 23.063 1.00 0.00 N ATOM 155 CA LEU A 12 23.359 -16.538 23.779 1.00 0.00 C ATOM 156 C LEU A 12 22.275 -15.756 23.043 1.00 0.00 C ATOM 157 O LEU A 12 21.549 -14.966 23.647 1.00 0.00 O ATOM 158 CB LEU A 12 24.611 -15.660 23.933 1.00 0.00 C ATOM 159 CG LEU A 12 25.616 -16.318 24.896 1.00 0.00 C ATOM 160 CD1 LEU A 12 26.933 -15.535 24.851 1.00 0.00 C ATOM 161 CD2 LEU A 12 25.065 -16.319 26.338 1.00 0.00 C ATOM 0 H LEU A 12 24.595 -17.797 22.634 1.00 0.00 H new ATOM 0 HA LEU A 12 22.998 -16.809 24.771 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.077 -15.508 22.960 1.00 0.00 H new ATOM 0 HB3 LEU A 12 24.329 -14.677 24.309 1.00 0.00 H new ATOM 0 HG LEU A 12 25.782 -17.350 24.588 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.652 -15.993 25.530 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.331 -15.551 23.836 1.00 0.00 H new ATOM 0 HD13 LEU A 12 26.754 -14.504 25.155 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.789 -16.788 27.004 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.887 -15.293 26.660 1.00 0.00 H new ATOM 0 HD23 LEU A 12 24.129 -16.877 26.369 1.00 0.00 H new ATOM 173 N GLN A 13 22.172 -15.976 21.735 1.00 0.00 N ATOM 174 CA GLN A 13 21.173 -15.275 20.930 1.00 0.00 C ATOM 175 C GLN A 13 19.760 -15.607 21.415 1.00 0.00 C ATOM 176 O GLN A 13 18.882 -14.743 21.411 1.00 0.00 O ATOM 177 CB GLN A 13 21.324 -15.620 19.433 1.00 0.00 C ATOM 178 CG GLN A 13 20.362 -14.766 18.598 1.00 0.00 C ATOM 179 CD GLN A 13 20.726 -13.288 18.718 1.00 0.00 C ATOM 180 OE1 GLN A 13 19.960 -12.502 19.274 1.00 0.00 O ATOM 181 NE2 GLN A 13 21.857 -12.862 18.226 1.00 0.00 N ATOM 0 H GLN A 13 22.760 -16.626 21.214 1.00 0.00 H new ATOM 0 HA GLN A 13 21.338 -14.204 21.049 1.00 0.00 H new ATOM 0 HB2 GLN A 13 22.351 -15.444 19.113 1.00 0.00 H new ATOM 0 HB3 GLN A 13 21.117 -16.678 19.273 1.00 0.00 H new ATOM 0 HG2 GLN A 13 20.404 -15.074 17.553 1.00 0.00 H new ATOM 0 HG3 GLN A 13 19.338 -14.924 18.936 1.00 0.00 H new ATOM 0 HE21 GLN A 13 22.491 -13.515 17.765 1.00 0.00 H new ATOM 0 HE22 GLN A 13 22.107 -11.876 18.302 1.00 0.00 H new ATOM 190 N ARG A 14 19.536 -16.855 21.830 1.00 0.00 N ATOM 191 CA ARG A 14 18.215 -17.255 22.307 1.00 0.00 C ATOM 192 C ARG A 14 17.827 -16.458 23.553 1.00 0.00 C ATOM 193 O ARG A 14 16.659 -16.113 23.734 1.00 0.00 O ATOM 194 CB ARG A 14 18.166 -18.763 22.608 1.00 0.00 C ATOM 195 CG ARG A 14 18.272 -19.548 21.300 1.00 0.00 C ATOM 196 CD ARG A 14 18.377 -21.040 21.611 1.00 0.00 C ATOM 197 NE ARG A 14 19.628 -21.327 22.306 1.00 0.00 N ATOM 198 CZ ARG A 14 19.891 -22.543 22.772 1.00 0.00 C ATOM 199 NH1 ARG A 14 21.013 -22.772 23.398 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 19.029 -23.506 22.603 1.00 0.00 N ATOM 0 H ARG A 14 20.240 -17.593 21.845 1.00 0.00 H new ATOM 0 HA ARG A 14 17.498 -17.041 21.515 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.982 -19.038 23.277 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.237 -19.012 23.120 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.399 -19.356 20.676 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.145 -19.220 20.736 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.532 -21.350 22.226 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.327 -21.615 20.687 1.00 0.00 H new ATOM 0 HE ARG A 14 20.312 -20.581 22.436 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.687 -22.018 23.529 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.216 -23.705 23.756 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.153 -23.326 22.113 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.231 -24.440 22.961 1.00 0.00 H new ATOM 214 N LEU A 15 18.806 -16.165 24.410 1.00 0.00 N ATOM 215 CA LEU A 15 18.530 -15.408 25.629 1.00 0.00 C ATOM 216 C LEU A 15 17.997 -14.016 25.283 1.00 0.00 C ATOM 217 O LEU A 15 17.094 -13.512 25.953 1.00 0.00 O ATOM 218 CB LEU A 15 19.789 -15.309 26.519 1.00 0.00 C ATOM 219 CG LEU A 15 19.483 -14.503 27.792 1.00 0.00 C ATOM 220 CD1 LEU A 15 18.370 -15.187 28.604 1.00 0.00 C ATOM 221 CD2 LEU A 15 20.758 -14.418 28.639 1.00 0.00 C ATOM 0 H LEU A 15 19.782 -16.436 24.285 1.00 0.00 H new ATOM 0 HA LEU A 15 17.765 -15.940 26.194 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.132 -16.308 26.787 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.598 -14.832 25.965 1.00 0.00 H new ATOM 0 HG LEU A 15 19.147 -13.504 27.516 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.165 -14.605 29.502 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.466 -15.252 27.999 1.00 0.00 H new ATOM 0 HD13 LEU A 15 18.690 -16.190 28.887 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.555 -13.848 29.546 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.084 -15.423 28.907 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.542 -13.922 28.067 1.00 0.00 H new ATOM 233 N LYS A 16 18.551 -13.396 24.241 1.00 0.00 N ATOM 234 CA LYS A 16 18.104 -12.065 23.840 1.00 0.00 C ATOM 235 C LYS A 16 16.634 -12.094 23.417 1.00 0.00 C ATOM 236 O LYS A 16 15.888 -11.154 23.687 1.00 0.00 O ATOM 237 CB LYS A 16 18.975 -11.513 22.698 1.00 0.00 C ATOM 238 CG LYS A 16 20.373 -11.198 23.235 1.00 0.00 C ATOM 239 CD LYS A 16 21.241 -10.644 22.102 1.00 0.00 C ATOM 240 CE LYS A 16 22.619 -10.273 22.651 1.00 0.00 C ATOM 241 NZ LYS A 16 23.295 -11.497 23.167 1.00 0.00 N1+ ATOM 0 H LYS A 16 19.298 -13.788 23.668 1.00 0.00 H new ATOM 0 HA LYS A 16 18.207 -11.404 24.700 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.039 -12.241 21.889 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.522 -10.613 22.282 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.308 -10.473 24.046 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.827 -12.099 23.649 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.341 -11.386 21.310 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.766 -9.768 21.660 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.223 -9.814 21.868 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.518 -9.537 23.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 24.318 -11.324 23.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 22.917 -11.732 24.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 23.122 -12.289 22.516 1.00 0.00 H new ATOM 255 N ASN A 17 16.219 -13.176 22.756 1.00 0.00 N ATOM 256 CA ASN A 17 14.832 -13.296 22.312 1.00 0.00 C ATOM 257 C ASN A 17 13.881 -13.303 23.509 1.00 0.00 C ATOM 258 O ASN A 17 12.786 -12.746 23.439 1.00 0.00 O ATOM 259 CB ASN A 17 14.633 -14.564 21.465 1.00 0.00 C ATOM 260 CG ASN A 17 15.311 -14.394 20.110 1.00 0.00 C ATOM 261 OD1 ASN A 17 15.574 -13.270 19.683 1.00 0.00 O ATOM 262 ND2 ASN A 17 15.614 -15.450 19.405 1.00 0.00 N ATOM 0 H ASN A 17 16.814 -13.970 22.520 1.00 0.00 H new ATOM 0 HA ASN A 17 14.603 -12.430 21.691 1.00 0.00 H new ATOM 0 HB2 ASN A 17 15.049 -15.428 21.984 1.00 0.00 H new ATOM 0 HB3 ASN A 17 13.569 -14.757 21.328 1.00 0.00 H new ATOM 0 HD21 ASN A 17 16.070 -15.345 18.499 1.00 0.00 H new ATOM 0 HD22 ASN A 17 15.395 -16.381 19.761 1.00 0.00 H new ATOM 269 N GLU A 18 14.299 -13.936 24.606 1.00 0.00 N ATOM 270 CA GLU A 18 13.459 -13.999 25.798 1.00 0.00 C ATOM 271 C GLU A 18 13.210 -12.597 26.358 1.00 0.00 C ATOM 272 O GLU A 18 12.120 -12.308 26.853 1.00 0.00 O ATOM 273 CB GLU A 18 14.097 -14.894 26.874 1.00 0.00 C ATOM 274 CG GLU A 18 14.044 -16.352 26.416 1.00 0.00 C ATOM 275 CD GLU A 18 14.815 -17.235 27.392 1.00 0.00 C ATOM 276 OE1 GLU A 18 15.514 -16.687 28.229 1.00 0.00 O ATOM 277 OE2 GLU A 18 14.694 -18.444 27.289 1.00 0.00 O1- ATOM 0 H GLU A 18 15.201 -14.405 24.692 1.00 0.00 H new ATOM 0 HA GLU A 18 12.502 -14.435 25.510 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.130 -14.593 27.048 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.568 -14.779 27.820 1.00 0.00 H new ATOM 0 HG2 GLU A 18 13.008 -16.684 26.353 1.00 0.00 H new ATOM 0 HG3 GLU A 18 14.469 -16.443 25.417 1.00 0.00 H new ATOM 284 N ARG A 19 14.219 -11.729 26.278 1.00 0.00 N ATOM 285 CA ARG A 19 14.076 -10.368 26.786 1.00 0.00 C ATOM 286 C ARG A 19 13.121 -9.567 25.906 1.00 0.00 C ATOM 287 O ARG A 19 13.084 -9.751 24.689 1.00 0.00 O ATOM 288 CB ARG A 19 15.439 -9.670 26.824 1.00 0.00 C ATOM 289 CG ARG A 19 16.360 -10.404 27.802 1.00 0.00 C ATOM 290 CD ARG A 19 17.721 -9.708 27.843 1.00 0.00 C ATOM 291 NE ARG A 19 17.588 -8.372 28.412 1.00 0.00 N ATOM 292 CZ ARG A 19 17.541 -8.185 29.727 1.00 0.00 C ATOM 293 NH1 ARG A 19 17.422 -6.979 30.212 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 17.611 -9.208 30.534 1.00 0.00 N ATOM 0 H ARG A 19 15.131 -11.941 25.872 1.00 0.00 H new ATOM 0 HA ARG A 19 13.670 -10.422 27.796 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.882 -9.660 25.828 1.00 0.00 H new ATOM 0 HB3 ARG A 19 15.319 -8.631 27.131 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.916 -10.415 28.797 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.480 -11.443 27.495 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.420 -10.296 28.437 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.134 -9.643 26.837 1.00 0.00 H new ATOM 0 HE ARG A 19 17.530 -7.566 27.789 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.365 -6.179 29.582 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.386 -6.836 31.221 1.00 0.00 H new ATOM 0 HH21 ARG A 19 17.702 -10.151 30.156 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.575 -9.065 31.543 1.00 0.00 H new ATOM 308 N HIS A 20 12.352 -8.683 26.534 1.00 0.00 N ATOM 309 CA HIS A 20 11.391 -7.854 25.800 1.00 0.00 C ATOM 310 C HIS A 20 10.423 -8.730 25.001 1.00 0.00 C ATOM 311 O HIS A 20 9.974 -8.344 23.923 1.00 0.00 O ATOM 312 CB HIS A 20 12.137 -6.919 24.840 1.00 0.00 C ATOM 313 CG HIS A 20 13.028 -5.996 25.625 1.00 0.00 C ATOM 314 ND1 HIS A 20 14.002 -5.217 25.018 1.00 0.00 N ATOM 315 CD2 HIS A 20 13.107 -5.713 26.967 1.00 0.00 C ATOM 316 CE1 HIS A 20 14.618 -4.512 25.982 1.00 0.00 C ATOM 317 NE2 HIS A 20 14.112 -4.777 27.190 1.00 0.00 N ATOM 0 H HIS A 20 12.372 -8.520 27.541 1.00 0.00 H new ATOM 0 HA HIS A 20 10.824 -7.266 26.521 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.731 -7.502 24.136 1.00 0.00 H new ATOM 0 HB3 HIS A 20 11.424 -6.340 24.253 1.00 0.00 H new ATOM 0 HD2 HIS A 20 12.484 -6.151 27.733 1.00 0.00 H new ATOM 0 HE1 HIS A 20 15.424 -3.816 25.802 1.00 0.00 H new ATOM 0 HE2 HIS A 20 14.401 -4.379 28.084 1.00 0.00 H new ATOM 325 N GLU A 21 10.114 -9.916 25.530 1.00 0.00 N ATOM 326 CA GLU A 21 9.202 -10.832 24.836 1.00 0.00 C ATOM 327 C GLU A 21 7.790 -10.246 24.736 1.00 0.00 C ATOM 328 O GLU A 21 7.133 -10.381 23.703 1.00 0.00 O ATOM 329 CB GLU A 21 9.172 -12.212 25.525 1.00 0.00 C ATOM 330 CG GLU A 21 8.254 -13.156 24.743 1.00 0.00 C ATOM 331 CD GLU A 21 8.282 -14.546 25.369 1.00 0.00 C ATOM 332 OE1 GLU A 21 8.986 -14.718 26.350 1.00 0.00 O ATOM 333 OE2 GLU A 21 7.598 -15.418 24.859 1.00 0.00 O1- ATOM 0 H GLU A 21 10.473 -10.262 26.420 1.00 0.00 H new ATOM 0 HA GLU A 21 9.581 -10.965 23.823 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.179 -12.627 25.576 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.817 -12.110 26.551 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.235 -12.769 24.743 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.575 -13.210 23.703 1.00 0.00 H new ATOM 340 N GLU A 22 7.319 -9.597 25.803 1.00 0.00 N ATOM 341 CA GLU A 22 5.985 -9.010 25.797 1.00 0.00 C ATOM 342 C GLU A 22 5.889 -7.875 24.779 1.00 0.00 C ATOM 343 O GLU A 22 4.794 -7.487 24.371 1.00 0.00 O ATOM 344 CB GLU A 22 5.612 -8.512 27.205 1.00 0.00 C ATOM 345 CG GLU A 22 6.576 -7.402 27.684 1.00 0.00 C ATOM 346 CD GLU A 22 7.780 -8.011 28.402 1.00 0.00 C ATOM 347 OE1 GLU A 22 8.029 -9.189 28.208 1.00 0.00 O ATOM 348 OE2 GLU A 22 8.435 -7.288 29.135 1.00 0.00 O1- ATOM 0 H GLU A 22 7.838 -9.467 26.672 1.00 0.00 H new ATOM 0 HA GLU A 22 5.275 -9.783 25.503 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.591 -8.132 27.199 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.638 -9.346 27.906 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.914 -6.813 26.831 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.052 -6.721 28.354 1.00 0.00 H new ATOM 355 N ALA A 23 7.039 -7.344 24.377 1.00 0.00 N ATOM 356 CA ALA A 23 7.063 -6.248 23.407 1.00 0.00 C ATOM 357 C ALA A 23 6.447 -6.692 22.081 1.00 0.00 C ATOM 358 O ALA A 23 5.910 -5.872 21.337 1.00 0.00 O ATOM 359 CB ALA A 23 8.496 -5.745 23.173 1.00 0.00 C ATOM 0 H ALA A 23 7.957 -7.648 24.701 1.00 0.00 H new ATOM 0 HA ALA A 23 6.473 -5.429 23.818 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.482 -4.931 22.448 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.914 -5.386 24.114 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.110 -6.561 22.791 1.00 0.00 H new ATOM 365 N GLU A 24 6.527 -7.988 21.789 1.00 0.00 N ATOM 366 CA GLU A 24 5.967 -8.508 20.543 1.00 0.00 C ATOM 367 C GLU A 24 4.454 -8.278 20.503 1.00 0.00 C ATOM 368 O GLU A 24 3.901 -7.946 19.455 1.00 0.00 O ATOM 369 CB GLU A 24 6.293 -10.004 20.362 1.00 0.00 C ATOM 370 CG GLU A 24 5.739 -10.490 19.020 1.00 0.00 C ATOM 371 CD GLU A 24 6.119 -11.951 18.799 1.00 0.00 C ATOM 372 OE1 GLU A 24 6.773 -12.509 19.664 1.00 0.00 O ATOM 373 OE2 GLU A 24 5.750 -12.488 17.769 1.00 0.00 O1- ATOM 0 H GLU A 24 6.966 -8.688 22.387 1.00 0.00 H new ATOM 0 HA GLU A 24 6.426 -7.966 19.716 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.371 -10.159 20.400 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.859 -10.583 21.177 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.655 -10.381 19.004 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.133 -9.876 18.210 1.00 0.00 H new ATOM 380 N LEU A 25 3.787 -8.445 21.646 1.00 0.00 N ATOM 381 CA LEU A 25 2.342 -8.238 21.706 1.00 0.00 C ATOM 382 C LEU A 25 2.004 -6.772 21.439 1.00 0.00 C ATOM 383 O LEU A 25 0.988 -6.465 20.816 1.00 0.00 O ATOM 384 CB LEU A 25 1.767 -8.679 23.067 1.00 0.00 C ATOM 385 CG LEU A 25 1.827 -10.211 23.206 1.00 0.00 C ATOM 386 CD1 LEU A 25 1.469 -10.594 24.644 1.00 0.00 C ATOM 387 CD2 LEU A 25 0.839 -10.884 22.227 1.00 0.00 C ATOM 0 H LEU A 25 4.217 -8.719 22.529 1.00 0.00 H new ATOM 0 HA LEU A 25 1.884 -8.855 20.933 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.330 -8.212 23.875 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.735 -8.339 23.160 1.00 0.00 H new ATOM 0 HG LEU A 25 2.834 -10.553 22.968 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.509 -11.678 24.752 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.180 -10.134 25.331 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.463 -10.243 24.874 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.896 -11.967 22.340 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.175 -10.549 22.446 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.098 -10.612 21.204 1.00 0.00 H new ATOM 399 N GLU A 26 2.861 -5.866 21.913 1.00 0.00 N ATOM 400 CA GLU A 26 2.629 -4.437 21.714 1.00 0.00 C ATOM 401 C GLU A 26 2.634 -4.094 20.223 1.00 0.00 C ATOM 402 O GLU A 26 1.852 -3.255 19.774 1.00 0.00 O ATOM 403 CB GLU A 26 3.679 -3.592 22.465 1.00 0.00 C ATOM 404 CG GLU A 26 3.366 -2.104 22.283 1.00 0.00 C ATOM 405 CD GLU A 26 4.358 -1.264 23.079 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.219 -1.846 23.719 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.243 -0.050 23.039 1.00 0.00 O1- ATOM 0 H GLU A 26 3.710 -6.093 22.430 1.00 0.00 H new ATOM 0 HA GLU A 26 1.648 -4.197 22.123 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.676 -3.848 23.525 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.677 -3.813 22.086 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.417 -1.839 21.227 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.349 -1.894 22.615 1.00 0.00 H new ATOM 414 N ARG A 27 3.514 -4.739 19.456 1.00 0.00 N ATOM 415 CA ARG A 27 3.589 -4.474 18.022 1.00 0.00 C ATOM 416 C ARG A 27 2.275 -4.852 17.335 1.00 0.00 C ATOM 417 O ARG A 27 1.836 -4.166 16.413 1.00 0.00 O ATOM 418 CB ARG A 27 4.765 -5.239 17.374 1.00 0.00 C ATOM 419 CG ARG A 27 6.114 -4.621 17.792 1.00 0.00 C ATOM 420 CD ARG A 27 6.446 -3.399 16.923 1.00 0.00 C ATOM 421 NE ARG A 27 6.530 -3.789 15.518 1.00 0.00 N ATOM 422 CZ ARG A 27 7.637 -4.331 15.017 1.00 0.00 C ATOM 423 NH1 ARG A 27 7.686 -4.670 13.759 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 8.674 -4.521 15.786 1.00 0.00 N ATOM 0 H ARG A 27 4.174 -5.437 19.798 1.00 0.00 H new ATOM 0 HA ARG A 27 3.761 -3.406 17.890 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.732 -6.287 17.672 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.668 -5.213 16.289 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.075 -4.327 18.841 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.905 -5.365 17.698 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.680 -2.634 17.051 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.391 -2.961 17.244 1.00 0.00 H new ATOM 0 HE ARG A 27 5.725 -3.643 14.909 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.875 -4.520 13.158 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.535 -5.085 13.375 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.635 -4.254 16.770 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.523 -4.936 15.403 1.00 0.00 H new ATOM 438 N LEU A 28 1.646 -5.937 17.785 1.00 0.00 N ATOM 439 CA LEU A 28 0.382 -6.364 17.188 1.00 0.00 C ATOM 440 C LEU A 28 -0.706 -5.315 17.424 1.00 0.00 C ATOM 441 O LEU A 28 -1.531 -5.066 16.547 1.00 0.00 O ATOM 442 CB LEU A 28 -0.066 -7.732 17.741 1.00 0.00 C ATOM 443 CG LEU A 28 0.861 -8.849 17.230 1.00 0.00 C ATOM 444 CD1 LEU A 28 0.537 -10.146 17.980 1.00 0.00 C ATOM 445 CD2 LEU A 28 0.668 -9.065 15.713 1.00 0.00 C ATOM 0 H LEU A 28 1.983 -6.526 18.546 1.00 0.00 H new ATOM 0 HA LEU A 28 0.542 -6.470 16.115 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.055 -7.712 18.831 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.093 -7.936 17.437 1.00 0.00 H new ATOM 0 HG LEU A 28 1.897 -8.562 17.408 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.189 -10.944 17.625 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.694 -9.997 19.048 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.503 -10.420 17.801 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.332 -9.859 15.371 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.366 -9.346 15.514 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.901 -8.142 15.182 1.00 0.00 H new ATOM 457 N LYS A 29 -0.704 -4.699 18.606 1.00 0.00 N ATOM 458 CA LYS A 29 -1.701 -3.677 18.921 1.00 0.00 C ATOM 459 C LYS A 29 -1.535 -2.459 18.012 1.00 0.00 C ATOM 460 O LYS A 29 -2.522 -1.839 17.611 1.00 0.00 O ATOM 461 CB LYS A 29 -1.628 -3.255 20.401 1.00 0.00 C ATOM 462 CG LYS A 29 -2.140 -4.396 21.291 1.00 0.00 C ATOM 463 CD LYS A 29 -2.290 -3.916 22.742 1.00 0.00 C ATOM 464 CE LYS A 29 -0.915 -3.730 23.392 1.00 0.00 C ATOM 465 NZ LYS A 29 -1.090 -3.441 24.843 1.00 0.00 N1+ ATOM 0 H LYS A 29 -0.033 -4.886 19.351 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.684 -4.113 18.744 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.601 -3.006 20.668 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.226 -2.358 20.563 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.100 -4.754 20.918 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.448 -5.237 21.249 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.840 -2.975 22.765 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.873 -4.639 23.312 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.313 -4.629 23.259 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.379 -2.913 22.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.158 -3.314 25.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.650 -2.572 24.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.585 -4.235 25.298 1.00 0.00 H new ATOM 479 N SER A 30 -0.288 -2.112 17.689 1.00 0.00 N ATOM 480 CA SER A 30 -0.026 -0.961 16.832 1.00 0.00 C ATOM 481 C SER A 30 -0.613 -1.180 15.442 1.00 0.00 C ATOM 482 O SER A 30 -0.891 -0.223 14.718 1.00 0.00 O ATOM 483 CB SER A 30 1.481 -0.722 16.719 1.00 0.00 C ATOM 484 OG SER A 30 2.086 -1.836 16.076 1.00 0.00 O ATOM 0 H SER A 30 0.546 -2.607 18.005 1.00 0.00 H new ATOM 0 HA SER A 30 -0.499 -0.087 17.280 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.675 0.189 16.153 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.914 -0.580 17.709 1.00 0.00 H new ATOM 0 HG SER A 30 1.761 -2.666 16.484 1.00 0.00 H new ATOM 490 N GLU A 31 -0.805 -2.441 15.073 1.00 0.00 N ATOM 491 CA GLU A 31 -1.364 -2.764 13.762 1.00 0.00 C ATOM 492 C GLU A 31 -2.788 -2.208 13.643 1.00 0.00 C ATOM 493 O GLU A 31 -3.191 -1.741 12.580 1.00 0.00 O ATOM 494 CB GLU A 31 -1.359 -4.285 13.512 1.00 0.00 C ATOM 495 CG GLU A 31 -1.911 -4.595 12.114 1.00 0.00 C ATOM 496 CD GLU A 31 -1.017 -3.977 11.044 1.00 0.00 C ATOM 497 OE1 GLU A 31 0.133 -3.701 11.347 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.494 -3.787 9.937 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.585 -3.250 15.654 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.736 -2.298 13.002 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.344 -4.673 13.604 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.962 -4.787 14.268 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.970 -5.674 11.970 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.925 -4.205 12.021 1.00 0.00 H new ATOM 505 N ALA A 32 -3.547 -2.272 14.740 1.00 0.00 N ATOM 506 CA ALA A 32 -4.927 -1.782 14.736 1.00 0.00 C ATOM 507 C ALA A 32 -4.975 -0.280 14.464 1.00 0.00 C ATOM 508 O ALA A 32 -5.999 0.244 14.026 1.00 0.00 O ATOM 509 CB ALA A 32 -5.617 -2.081 16.075 1.00 0.00 C ATOM 0 H ALA A 32 -3.234 -2.654 15.633 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.456 -2.303 13.938 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.641 -1.708 16.048 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.628 -3.157 16.246 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.073 -1.590 16.882 1.00 0.00 H new ATOM 515 N ALA A 33 -3.869 0.409 14.728 1.00 0.00 N ATOM 516 CA ALA A 33 -3.821 1.853 14.503 1.00 0.00 C ATOM 517 C ALA A 33 -4.080 2.172 13.031 1.00 0.00 C ATOM 518 O ALA A 33 -4.710 3.176 12.711 1.00 0.00 O ATOM 519 CB ALA A 33 -2.473 2.450 14.950 1.00 0.00 C ATOM 0 H ALA A 33 -3.007 0.002 15.092 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.605 2.309 15.108 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.473 3.525 14.768 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.327 2.262 16.014 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.664 1.986 14.385 1.00 0.00 H new ATOM 525 N ASP A 34 -3.596 1.318 12.136 1.00 0.00 N ATOM 526 CA ASP A 34 -3.802 1.539 10.705 1.00 0.00 C ATOM 527 C ASP A 34 -5.263 1.305 10.329 1.00 0.00 C ATOM 528 O ASP A 34 -5.771 1.902 9.380 1.00 0.00 O ATOM 529 CB ASP A 34 -2.889 0.628 9.868 1.00 0.00 C ATOM 530 CG ASP A 34 -2.956 1.037 8.401 1.00 0.00 C ATOM 531 OD1 ASP A 34 -3.806 1.845 8.068 1.00 0.00 O ATOM 532 OD2 ASP A 34 -2.153 0.536 7.630 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.066 0.478 12.368 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.545 2.576 10.488 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.862 0.697 10.228 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.196 -0.412 9.980 1.00 0.00 H new ATOM 537 N HIS A 35 -5.934 0.419 11.069 1.00 0.00 N ATOM 538 CA HIS A 35 -7.335 0.099 10.789 1.00 0.00 C ATOM 539 C HIS A 35 -8.283 0.953 11.627 1.00 0.00 C ATOM 540 O HIS A 35 -9.502 0.796 11.539 1.00 0.00 O ATOM 541 CB HIS A 35 -7.597 -1.380 11.083 1.00 0.00 C ATOM 542 CG HIS A 35 -6.710 -2.229 10.215 1.00 0.00 C ATOM 543 ND1 HIS A 35 -6.908 -2.347 8.848 1.00 0.00 N ATOM 544 CD2 HIS A 35 -5.617 -3.008 10.505 1.00 0.00 C ATOM 545 CE1 HIS A 35 -5.955 -3.169 8.369 1.00 0.00 C ATOM 546 NE2 HIS A 35 -5.142 -3.601 9.338 1.00 0.00 N ATOM 0 H HIS A 35 -5.534 -0.086 11.860 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.521 0.312 9.736 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.405 -1.592 12.135 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.644 -1.619 10.895 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.191 -3.141 11.488 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.859 -3.445 7.329 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.345 -4.230 9.243 1.00 0.00 H new ATOM 554 N ASP A 36 -7.735 1.855 12.438 1.00 0.00 N ATOM 555 CA ASP A 36 -8.577 2.713 13.272 1.00 0.00 C ATOM 556 C ASP A 36 -9.108 3.889 12.455 1.00 0.00 C ATOM 557 O ASP A 36 -9.865 4.717 12.961 1.00 0.00 O ATOM 558 CB ASP A 36 -7.782 3.239 14.474 1.00 0.00 C ATOM 559 CG ASP A 36 -6.701 4.219 14.024 1.00 0.00 C ATOM 560 OD1 ASP A 36 -6.636 4.507 12.841 1.00 0.00 O ATOM 561 OD2 ASP A 36 -5.952 4.670 14.875 1.00 0.00 O1- ATOM 0 H ASP A 36 -6.732 2.011 12.536 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.417 2.120 13.634 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.457 3.732 15.174 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.324 2.405 15.006 1.00 0.00 H new ATOM 566 N LYS A 37 -8.702 3.954 11.189 1.00 0.00 N ATOM 567 CA LYS A 37 -9.143 5.037 10.312 1.00 0.00 C ATOM 568 C LYS A 37 -10.657 5.002 10.124 1.00 0.00 C ATOM 569 O LYS A 37 -11.291 6.035 9.912 1.00 0.00 O ATOM 570 CB LYS A 37 -8.452 4.925 8.949 1.00 0.00 C ATOM 571 CG LYS A 37 -8.926 3.651 8.240 1.00 0.00 C ATOM 572 CD LYS A 37 -8.059 3.373 7.004 1.00 0.00 C ATOM 573 CE LYS A 37 -8.404 4.360 5.883 1.00 0.00 C ATOM 574 NZ LYS A 37 -7.669 3.978 4.645 1.00 0.00 N1+ ATOM 0 H LYS A 37 -8.076 3.278 10.751 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.872 5.984 10.779 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.681 5.800 8.340 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.370 4.901 9.079 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.875 2.805 8.926 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.969 3.759 7.944 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.004 3.460 7.264 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.219 2.351 6.661 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.478 4.356 5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.136 5.374 6.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.902 4.646 3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.645 4.003 4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.946 3.017 4.359 1.00 0.00 H new ATOM 588 N LYS A 38 -11.232 3.806 10.209 1.00 0.00 N ATOM 589 CA LYS A 38 -12.677 3.652 10.052 1.00 0.00 C ATOM 590 C LYS A 38 -13.415 4.432 11.143 1.00 0.00 C ATOM 591 O LYS A 38 -14.462 5.027 10.886 1.00 0.00 O ATOM 592 CB LYS A 38 -13.086 2.166 10.073 1.00 0.00 C ATOM 593 CG LYS A 38 -14.599 2.048 9.858 1.00 0.00 C ATOM 594 CD LYS A 38 -14.995 0.571 9.826 1.00 0.00 C ATOM 595 CE LYS A 38 -16.502 0.451 9.587 1.00 0.00 C ATOM 596 NZ LYS A 38 -17.236 1.066 10.728 1.00 0.00 N1+ ATOM 0 H LYS A 38 -10.727 2.937 10.384 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.958 4.059 9.081 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.554 1.621 9.294 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -12.807 1.715 11.025 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -15.132 2.561 10.658 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.883 2.532 8.924 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -14.449 0.054 9.037 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.726 0.091 10.767 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -16.774 0.948 8.656 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -16.782 -0.597 9.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -18.210 0.703 10.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -16.756 0.826 11.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -17.255 2.099 10.612 1.00 0.00 H new ATOM 610 N GLU A 39 -12.869 4.427 12.359 1.00 0.00 N ATOM 611 CA GLU A 39 -13.498 5.140 13.467 1.00 0.00 C ATOM 612 C GLU A 39 -13.559 6.639 13.177 1.00 0.00 C ATOM 613 O GLU A 39 -14.521 7.310 13.551 1.00 0.00 O ATOM 614 CB GLU A 39 -12.745 4.884 14.783 1.00 0.00 C ATOM 615 CG GLU A 39 -12.965 3.435 15.219 1.00 0.00 C ATOM 616 CD GLU A 39 -12.094 3.116 16.431 1.00 0.00 C ATOM 617 OE1 GLU A 39 -11.228 3.917 16.740 1.00 0.00 O ATOM 618 OE2 GLU A 39 -12.307 2.076 17.031 1.00 0.00 O1- ATOM 0 H GLU A 39 -12.004 3.943 12.599 1.00 0.00 H new ATOM 0 HA GLU A 39 -14.515 4.763 13.574 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -11.681 5.078 14.650 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -13.099 5.566 15.556 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.015 3.276 15.464 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -12.723 2.759 14.399 1.00 0.00 H new ATOM 625 N ALA A 40 -12.532 7.165 12.511 1.00 0.00 N ATOM 626 CA ALA A 40 -12.502 8.592 12.186 1.00 0.00 C ATOM 627 C ALA A 40 -13.680 8.958 11.288 1.00 0.00 C ATOM 628 O ALA A 40 -14.138 10.100 11.288 1.00 0.00 O ATOM 629 CB ALA A 40 -11.182 8.975 11.498 1.00 0.00 C ATOM 0 H ALA A 40 -11.722 6.635 12.190 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.578 9.149 13.120 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.187 10.040 11.268 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.347 8.751 12.162 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -11.074 8.405 10.575 1.00 0.00 H new ATOM 635 N GLU A 41 -14.171 7.983 10.526 1.00 0.00 N ATOM 636 CA GLU A 41 -15.302 8.227 9.632 1.00 0.00 C ATOM 637 C GLU A 41 -16.540 8.626 10.438 1.00 0.00 C ATOM 638 O GLU A 41 -17.313 9.482 10.009 1.00 0.00 O ATOM 639 CB GLU A 41 -15.599 6.992 8.758 1.00 0.00 C ATOM 640 CG GLU A 41 -16.747 7.314 7.795 1.00 0.00 C ATOM 641 CD GLU A 41 -17.002 6.124 6.875 1.00 0.00 C ATOM 642 OE1 GLU A 41 -16.306 5.131 7.016 1.00 0.00 O ATOM 643 OE2 GLU A 41 -17.889 6.223 6.044 1.00 0.00 O1- ATOM 0 H GLU A 41 -13.810 7.029 10.508 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.037 9.049 8.968 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.709 6.707 8.198 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.865 6.143 9.387 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -17.650 7.550 8.358 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.501 8.196 7.204 1.00 0.00 H new ATOM 650 N ARG A 42 -16.727 8.007 11.602 1.00 0.00 N ATOM 651 CA ARG A 42 -17.884 8.323 12.441 1.00 0.00 C ATOM 652 C ARG A 42 -17.854 9.793 12.866 1.00 0.00 C ATOM 653 O ARG A 42 -18.896 10.449 12.924 1.00 0.00 O ATOM 654 CB ARG A 42 -17.944 7.407 13.678 1.00 0.00 C ATOM 655 CG ARG A 42 -19.181 7.755 14.509 1.00 0.00 C ATOM 656 CD ARG A 42 -19.327 6.749 15.651 1.00 0.00 C ATOM 657 NE ARG A 42 -18.183 6.839 16.551 1.00 0.00 N ATOM 658 CZ ARG A 42 -18.004 5.953 17.526 1.00 0.00 C ATOM 659 NH1 ARG A 42 -16.971 6.054 18.317 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -18.861 4.983 17.691 1.00 0.00 N ATOM 0 H ARG A 42 -16.104 7.295 11.982 1.00 0.00 H new ATOM 0 HA ARG A 42 -18.783 8.148 11.849 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -17.982 6.362 13.369 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -17.043 7.529 14.279 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -19.091 8.765 14.909 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -20.071 7.739 13.880 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -20.248 6.943 16.201 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -19.403 5.739 15.248 1.00 0.00 H new ATOM 0 HE ARG A 42 -17.509 7.595 16.430 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -16.301 6.812 18.187 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.833 5.375 19.065 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -19.668 4.905 17.072 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -18.724 4.303 18.439 1.00 0.00 H new ATOM 674 N LYS A 43 -16.662 10.312 13.167 1.00 0.00 N ATOM 675 CA LYS A 43 -16.530 11.707 13.589 1.00 0.00 C ATOM 676 C LYS A 43 -16.792 12.659 12.423 1.00 0.00 C ATOM 677 O LYS A 43 -17.135 13.824 12.629 1.00 0.00 O ATOM 678 CB LYS A 43 -15.128 11.968 14.154 1.00 0.00 C ATOM 679 CG LYS A 43 -14.957 11.198 15.470 1.00 0.00 C ATOM 680 CD LYS A 43 -13.659 11.622 16.173 1.00 0.00 C ATOM 681 CE LYS A 43 -12.439 11.074 15.425 1.00 0.00 C ATOM 682 NZ LYS A 43 -11.209 11.352 16.219 1.00 0.00 N1+ ATOM 0 H LYS A 43 -15.784 9.794 13.127 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.272 11.889 14.366 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -14.370 11.655 13.436 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.985 13.035 14.323 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.810 11.386 16.122 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -14.938 10.126 15.272 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -13.604 12.709 16.223 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -13.658 11.256 17.200 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.548 10.001 15.265 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -12.363 11.537 14.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -10.379 10.981 15.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -11.105 12.378 16.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -11.284 10.890 17.148 1.00 0.00 H new ATOM 696 N ALA A 44 -16.622 12.163 11.202 1.00 0.00 N ATOM 697 CA ALA A 44 -16.837 12.996 10.016 1.00 0.00 C ATOM 698 C ALA A 44 -18.282 13.491 9.959 1.00 0.00 C ATOM 699 O ALA A 44 -18.560 14.550 9.396 1.00 0.00 O ATOM 700 CB ALA A 44 -16.500 12.227 8.729 1.00 0.00 C ATOM 0 H ALA A 44 -16.340 11.203 11.005 1.00 0.00 H new ATOM 0 HA ALA A 44 -16.170 13.854 10.091 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -16.669 12.871 7.866 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -15.455 11.919 8.752 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.137 11.345 8.655 1.00 0.00 H new ATOM 706 N LEU A 45 -19.198 12.723 10.544 1.00 0.00 N ATOM 707 CA LEU A 45 -20.608 13.107 10.547 1.00 0.00 C ATOM 708 C LEU A 45 -20.805 14.418 11.307 1.00 0.00 C ATOM 709 O LEU A 45 -21.634 15.244 10.923 1.00 0.00 O ATOM 710 CB LEU A 45 -21.486 12.000 11.160 1.00 0.00 C ATOM 711 CG LEU A 45 -21.623 10.835 10.171 1.00 0.00 C ATOM 712 CD1 LEU A 45 -20.237 10.286 9.809 1.00 0.00 C ATOM 713 CD2 LEU A 45 -22.461 9.728 10.815 1.00 0.00 C ATOM 0 H LEU A 45 -18.994 11.842 11.016 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.916 13.250 9.511 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -21.044 11.647 12.092 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -22.471 12.398 11.405 1.00 0.00 H new ATOM 0 HG LEU A 45 -22.111 11.188 9.262 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -20.345 9.460 9.107 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -19.641 11.076 9.351 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -19.739 9.932 10.712 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -22.563 8.896 10.118 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -21.969 9.381 11.724 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -23.449 10.117 11.063 1.00 0.00 H new ATOM 725 N GLU A 46 -20.044 14.609 12.386 1.00 0.00 N ATOM 726 CA GLU A 46 -20.159 15.830 13.176 1.00 0.00 C ATOM 727 C GLU A 46 -19.789 17.054 12.336 1.00 0.00 C ATOM 728 O GLU A 46 -20.392 18.117 12.481 1.00 0.00 O ATOM 729 CB GLU A 46 -19.273 15.759 14.431 1.00 0.00 C ATOM 730 CG GLU A 46 -19.858 14.735 15.407 1.00 0.00 C ATOM 731 CD GLU A 46 -18.900 14.524 16.576 1.00 0.00 C ATOM 732 OE1 GLU A 46 -17.771 14.975 16.479 1.00 0.00 O ATOM 733 OE2 GLU A 46 -19.310 13.914 17.549 1.00 0.00 O1- ATOM 0 H GLU A 46 -19.351 13.942 12.727 1.00 0.00 H new ATOM 0 HA GLU A 46 -21.197 15.926 13.494 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -18.256 15.477 14.157 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -19.215 16.739 14.905 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -20.824 15.081 15.775 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -20.033 13.789 14.894 1.00 0.00 H new