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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 78:sc= 0.08 USER MOD Single : A 13 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.54) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.36 K(o=-0.36,f=-1.6) USER MOD Single : A 20 HIS : no HD1:sc= -3.55! C(o=-3.6!,f=-9.7!) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= -1.71 (180deg=-2.02) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 37 LYS NZ :NH3+ 134:sc= -0.133 (180deg=-0.968) 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 23.901 -30.871 15.681 1.00 0.00 N ATOM 22 CA VAL A 3 23.434 -29.651 16.340 1.00 0.00 C ATOM 23 C VAL A 3 22.326 -29.973 17.340 1.00 0.00 C ATOM 24 O VAL A 3 22.263 -29.385 18.420 1.00 0.00 O ATOM 25 CB VAL A 3 22.920 -28.638 15.304 1.00 0.00 C ATOM 26 CG1 VAL A 3 21.579 -29.106 14.719 1.00 0.00 C ATOM 27 CG2 VAL A 3 22.735 -27.277 15.983 1.00 0.00 C ATOM 0 HA VAL A 3 24.277 -29.212 16.874 1.00 0.00 H new ATOM 0 HB VAL A 3 23.645 -28.555 14.494 1.00 0.00 H new ATOM 0 HG11 VAL A 3 21.228 -28.379 13.987 1.00 0.00 H new ATOM 0 HG12 VAL A 3 21.711 -30.073 14.235 1.00 0.00 H new ATOM 0 HG13 VAL A 3 20.845 -29.198 15.520 1.00 0.00 H new ATOM 0 HG21 VAL A 3 22.371 -26.553 15.254 1.00 0.00 H new ATOM 0 HG22 VAL A 3 22.013 -27.370 16.794 1.00 0.00 H new ATOM 0 HG23 VAL A 3 23.690 -26.938 16.385 1.00 0.00 H new ATOM 37 N GLU A 4 21.461 -30.917 16.977 1.00 0.00 N ATOM 38 CA GLU A 4 20.359 -31.322 17.858 1.00 0.00 C ATOM 39 C GLU A 4 19.430 -30.141 18.157 1.00 0.00 C ATOM 40 O GLU A 4 18.385 -30.307 18.787 1.00 0.00 O ATOM 41 CB GLU A 4 20.935 -31.883 19.165 1.00 0.00 C ATOM 42 CG GLU A 4 19.842 -32.605 19.959 1.00 0.00 C ATOM 43 CD GLU A 4 20.455 -33.295 21.173 1.00 0.00 C ATOM 44 OE1 GLU A 4 21.656 -33.185 21.350 1.00 0.00 O ATOM 45 OE2 GLU A 4 19.712 -33.925 21.909 1.00 0.00 O1- ATOM 0 H GLU A 4 21.497 -31.415 16.087 1.00 0.00 H new ATOM 0 HA GLU A 4 19.773 -32.090 17.354 1.00 0.00 H new ATOM 0 HB2 GLU A 4 21.750 -32.572 18.945 1.00 0.00 H new ATOM 0 HB3 GLU A 4 21.354 -31.074 19.763 1.00 0.00 H new ATOM 0 HG2 GLU A 4 19.082 -31.893 20.280 1.00 0.00 H new ATOM 0 HG3 GLU A 4 19.344 -33.339 19.325 1.00 0.00 H new ATOM 52 N LYS A 5 19.807 -28.952 17.697 1.00 0.00 N ATOM 53 CA LYS A 5 18.985 -27.759 17.929 1.00 0.00 C ATOM 54 C LYS A 5 18.751 -27.569 19.427 1.00 0.00 C ATOM 55 O LYS A 5 17.674 -27.140 19.843 1.00 0.00 O ATOM 56 CB LYS A 5 17.629 -27.912 17.228 1.00 0.00 C ATOM 57 CG LYS A 5 17.816 -28.270 15.745 1.00 0.00 C ATOM 58 CD LYS A 5 18.436 -27.096 14.975 1.00 0.00 C ATOM 59 CE LYS A 5 18.418 -27.409 13.478 1.00 0.00 C ATOM 60 NZ LYS A 5 19.020 -26.272 12.725 1.00 0.00 N1+ ATOM 0 H LYS A 5 20.663 -28.785 17.168 1.00 0.00 H new ATOM 0 HA LYS A 5 19.509 -26.892 17.527 1.00 0.00 H new ATOM 0 HB2 LYS A 5 17.045 -28.688 17.723 1.00 0.00 H new ATOM 0 HB3 LYS A 5 17.064 -26.984 17.314 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.456 -29.148 15.656 1.00 0.00 H new ATOM 0 HG3 LYS A 5 16.854 -28.532 15.305 1.00 0.00 H new ATOM 0 HD2 LYS A 5 17.879 -26.181 15.174 1.00 0.00 H new ATOM 0 HD3 LYS A 5 19.459 -26.926 15.311 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.975 -28.325 13.281 1.00 0.00 H new ATOM 0 HE3 LYS A 5 17.395 -27.579 13.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 19.008 -26.485 11.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 18.471 -25.407 12.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 20.002 -26.130 13.037 1.00 0.00 H new ATOM 74 N LEU A 6 19.763 -27.886 20.233 1.00 0.00 N ATOM 75 CA LEU A 6 19.639 -27.737 21.683 1.00 0.00 C ATOM 76 C LEU A 6 19.426 -26.268 22.053 1.00 0.00 C ATOM 77 O LEU A 6 18.643 -25.957 22.952 1.00 0.00 O ATOM 78 CB LEU A 6 20.875 -28.314 22.410 1.00 0.00 C ATOM 79 CG LEU A 6 20.731 -28.143 23.931 1.00 0.00 C ATOM 80 CD1 LEU A 6 19.483 -28.886 24.436 1.00 0.00 C ATOM 81 CD2 LEU A 6 21.980 -28.715 24.612 1.00 0.00 C ATOM 0 H LEU A 6 20.664 -28.242 19.914 1.00 0.00 H new ATOM 0 HA LEU A 6 18.767 -28.304 22.009 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.988 -29.370 22.166 1.00 0.00 H new ATOM 0 HB3 LEU A 6 21.777 -27.808 22.065 1.00 0.00 H new ATOM 0 HG LEU A 6 20.625 -27.084 24.168 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.394 -28.756 25.515 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.596 -28.482 23.947 1.00 0.00 H new ATOM 0 HD13 LEU A 6 19.573 -29.947 24.205 1.00 0.00 H new ATOM 0 HD21 LEU A 6 21.890 -28.600 25.692 1.00 0.00 H new ATOM 0 HD22 LEU A 6 22.076 -29.773 24.367 1.00 0.00 H new ATOM 0 HD23 LEU A 6 22.863 -28.180 24.262 1.00 0.00 H new ATOM 93 N THR A 7 20.119 -25.365 21.360 1.00 0.00 N ATOM 94 CA THR A 7 19.980 -23.934 21.639 1.00 0.00 C ATOM 95 C THR A 7 20.168 -23.658 23.128 1.00 0.00 C ATOM 96 O THR A 7 19.305 -23.062 23.773 1.00 0.00 O ATOM 97 CB THR A 7 18.594 -23.453 21.202 1.00 0.00 C ATOM 98 OG1 THR A 7 18.291 -23.991 19.923 1.00 0.00 O ATOM 99 CG2 THR A 7 18.576 -21.925 21.132 1.00 0.00 C ATOM 0 H THR A 7 20.774 -25.593 20.612 1.00 0.00 H new ATOM 0 HA THR A 7 20.747 -23.396 21.081 1.00 0.00 H new ATOM 0 HB THR A 7 17.850 -23.788 21.925 1.00 0.00 H new ATOM 0 HG1 THR A 7 18.012 -24.926 20.019 1.00 0.00 H new ATOM 0 HG21 THR A 7 17.588 -21.587 20.821 1.00 0.00 H new ATOM 0 HG22 THR A 7 18.808 -21.513 22.114 1.00 0.00 H new ATOM 0 HG23 THR A 7 19.320 -21.585 20.411 1.00 0.00 H new ATOM 107 N ALA A 8 21.303 -24.091 23.667 1.00 0.00 N ATOM 108 CA ALA A 8 21.592 -23.876 25.085 1.00 0.00 C ATOM 109 C ALA A 8 21.687 -22.383 25.389 1.00 0.00 C ATOM 110 O ALA A 8 21.445 -21.953 26.517 1.00 0.00 O ATOM 111 CB ALA A 8 22.897 -24.576 25.497 1.00 0.00 C ATOM 0 H ALA A 8 22.031 -24.587 23.153 1.00 0.00 H new ATOM 0 HA ALA A 8 20.773 -24.307 25.661 1.00 0.00 H new ATOM 0 HB1 ALA A 8 23.086 -24.399 26.556 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.807 -25.648 25.319 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.724 -24.179 24.909 1.00 0.00 H new ATOM 117 N ASP A 9 22.040 -21.596 24.375 1.00 0.00 N ATOM 118 CA ASP A 9 22.162 -20.150 24.551 1.00 0.00 C ATOM 119 C ASP A 9 20.819 -19.540 24.954 1.00 0.00 C ATOM 120 O ASP A 9 20.772 -18.603 25.750 1.00 0.00 O ATOM 121 CB ASP A 9 22.695 -19.474 23.273 1.00 0.00 C ATOM 122 CG ASP A 9 22.911 -17.987 23.525 1.00 0.00 C ATOM 123 OD1 ASP A 9 22.519 -17.521 24.582 1.00 0.00 O ATOM 124 OD2 ASP A 9 23.465 -17.333 22.656 1.00 0.00 O1- ATOM 0 H ASP A 9 22.245 -21.930 23.433 1.00 0.00 H new ATOM 0 HA ASP A 9 22.880 -19.973 25.351 1.00 0.00 H new ATOM 0 HB2 ASP A 9 23.632 -19.940 22.968 1.00 0.00 H new ATOM 0 HB3 ASP A 9 21.988 -19.614 22.455 1.00 0.00 H new ATOM 129 N ALA A 10 19.728 -20.068 24.400 1.00 0.00 N ATOM 130 CA ALA A 10 18.398 -19.549 24.721 1.00 0.00 C ATOM 131 C ALA A 10 18.109 -19.694 26.216 1.00 0.00 C ATOM 132 O ALA A 10 17.479 -18.822 26.815 1.00 0.00 O ATOM 133 CB ALA A 10 17.303 -20.253 23.898 1.00 0.00 C ATOM 0 H ALA A 10 19.736 -20.843 23.737 1.00 0.00 H new ATOM 0 HA ALA A 10 18.388 -18.491 24.460 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.329 -19.842 24.162 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.488 -20.094 22.836 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.317 -21.322 24.113 1.00 0.00 H new ATOM 139 N GLU A 11 18.567 -20.791 26.818 1.00 0.00 N ATOM 140 CA GLU A 11 18.337 -21.009 28.246 1.00 0.00 C ATOM 141 C GLU A 11 19.010 -19.908 29.069 1.00 0.00 C ATOM 142 O GLU A 11 18.456 -19.449 30.067 1.00 0.00 O ATOM 143 CB GLU A 11 18.834 -22.400 28.688 1.00 0.00 C ATOM 144 CG GLU A 11 18.519 -22.607 30.173 1.00 0.00 C ATOM 145 CD GLU A 11 18.938 -24.009 30.603 1.00 0.00 C ATOM 146 OE1 GLU A 11 19.441 -24.739 29.764 1.00 0.00 O ATOM 147 OE2 GLU A 11 18.750 -24.331 31.764 1.00 0.00 O1- ATOM 0 H GLU A 11 19.090 -21.531 26.350 1.00 0.00 H new ATOM 0 HA GLU A 11 17.262 -20.970 28.424 1.00 0.00 H new ATOM 0 HB2 GLU A 11 18.354 -23.176 28.092 1.00 0.00 H new ATOM 0 HB3 GLU A 11 19.907 -22.486 28.518 1.00 0.00 H new ATOM 0 HG2 GLU A 11 19.043 -21.862 30.772 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.453 -22.466 30.350 1.00 0.00 H new ATOM 154 N LEU A 12 20.201 -19.483 28.648 1.00 0.00 N ATOM 155 CA LEU A 12 20.919 -18.428 29.363 1.00 0.00 C ATOM 156 C LEU A 12 20.148 -17.110 29.288 1.00 0.00 C ATOM 157 O LEU A 12 20.160 -16.322 30.234 1.00 0.00 O ATOM 158 CB LEU A 12 22.343 -18.242 28.806 1.00 0.00 C ATOM 159 CG LEU A 12 23.221 -19.456 29.159 1.00 0.00 C ATOM 160 CD1 LEU A 12 24.548 -19.345 28.401 1.00 0.00 C ATOM 161 CD2 LEU A 12 23.495 -19.504 30.679 1.00 0.00 C ATOM 0 H LEU A 12 20.684 -19.847 27.827 1.00 0.00 H new ATOM 0 HA LEU A 12 21.001 -18.732 30.407 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.303 -18.116 27.724 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.785 -17.334 29.216 1.00 0.00 H new ATOM 0 HG LEU A 12 22.700 -20.370 28.873 1.00 0.00 H new ATOM 0 HD11 LEU A 12 25.178 -20.200 28.644 1.00 0.00 H new ATOM 0 HD12 LEU A 12 24.354 -19.330 27.328 1.00 0.00 H new ATOM 0 HD13 LEU A 12 25.057 -18.426 28.691 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.117 -20.369 30.909 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.011 -18.594 30.985 1.00 0.00 H new ATOM 0 HD23 LEU A 12 22.550 -19.583 31.217 1.00 0.00 H new ATOM 173 N GLN A 13 19.484 -16.869 28.158 1.00 0.00 N ATOM 174 CA GLN A 13 18.718 -15.635 27.982 1.00 0.00 C ATOM 175 C GLN A 13 17.534 -15.593 28.946 1.00 0.00 C ATOM 176 O GLN A 13 17.084 -14.517 29.338 1.00 0.00 O ATOM 177 CB GLN A 13 18.212 -15.498 26.533 1.00 0.00 C ATOM 178 CG GLN A 13 19.385 -15.246 25.573 1.00 0.00 C ATOM 179 CD GLN A 13 20.063 -13.917 25.896 1.00 0.00 C ATOM 180 OE1 GLN A 13 19.390 -12.899 26.056 1.00 0.00 O ATOM 181 NE2 GLN A 13 21.364 -13.867 26.001 1.00 0.00 N ATOM 0 H GLN A 13 19.460 -17.503 27.359 1.00 0.00 H new ATOM 0 HA GLN A 13 19.384 -14.800 28.199 1.00 0.00 H new ATOM 0 HB2 GLN A 13 17.683 -16.405 26.239 1.00 0.00 H new ATOM 0 HB3 GLN A 13 17.498 -14.677 26.467 1.00 0.00 H new ATOM 0 HG2 GLN A 13 20.108 -16.058 25.651 1.00 0.00 H new ATOM 0 HG3 GLN A 13 19.025 -15.237 24.544 1.00 0.00 H new ATOM 0 HE21 GLN A 13 21.919 -14.712 25.868 1.00 0.00 H new ATOM 0 HE22 GLN A 13 21.825 -12.983 26.216 1.00 0.00 H new ATOM 190 N ARG A 14 17.027 -16.766 29.322 1.00 0.00 N ATOM 191 CA ARG A 14 15.891 -16.830 30.237 1.00 0.00 C ATOM 192 C ARG A 14 16.250 -16.212 31.589 1.00 0.00 C ATOM 193 O ARG A 14 15.417 -15.561 32.219 1.00 0.00 O ATOM 194 CB ARG A 14 15.415 -18.280 30.424 1.00 0.00 C ATOM 195 CG ARG A 14 14.775 -18.773 29.125 1.00 0.00 C ATOM 196 CD ARG A 14 14.308 -20.219 29.302 1.00 0.00 C ATOM 197 NE ARG A 14 13.713 -20.711 28.064 1.00 0.00 N ATOM 198 CZ ARG A 14 12.446 -20.446 27.757 1.00 0.00 C ATOM 199 NH1 ARG A 14 11.937 -20.899 26.643 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 11.711 -19.736 28.569 1.00 0.00 N ATOM 0 H ARG A 14 17.379 -17.672 29.012 1.00 0.00 H new ATOM 0 HA ARG A 14 15.075 -16.256 29.797 1.00 0.00 H new ATOM 0 HB2 ARG A 14 16.256 -18.919 30.694 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.696 -18.336 31.241 1.00 0.00 H new ATOM 0 HG2 ARG A 14 13.931 -18.137 28.859 1.00 0.00 H new ATOM 0 HG3 ARG A 14 15.492 -18.709 28.307 1.00 0.00 H new ATOM 0 HD2 ARG A 14 15.151 -20.849 29.584 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.581 -20.278 30.112 1.00 0.00 H new ATOM 0 HE ARG A 14 14.278 -21.268 27.423 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.511 -21.455 26.009 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.966 -20.696 26.407 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.108 -19.384 29.440 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.740 -19.533 28.332 1.00 0.00 H new ATOM 214 N LEU A 15 17.492 -16.409 32.033 1.00 0.00 N ATOM 215 CA LEU A 15 17.926 -15.852 33.312 1.00 0.00 C ATOM 216 C LEU A 15 17.878 -14.325 33.267 1.00 0.00 C ATOM 217 O LEU A 15 17.550 -13.681 34.263 1.00 0.00 O ATOM 218 CB LEU A 15 19.345 -16.325 33.684 1.00 0.00 C ATOM 219 CG LEU A 15 19.333 -17.805 34.115 1.00 0.00 C ATOM 220 CD1 LEU A 15 18.544 -17.988 35.427 1.00 0.00 C ATOM 221 CD2 LEU A 15 18.708 -18.664 33.008 1.00 0.00 C ATOM 0 H LEU A 15 18.205 -16.942 31.534 1.00 0.00 H new ATOM 0 HA LEU A 15 17.241 -16.212 34.080 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.012 -16.195 32.831 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.738 -15.709 34.493 1.00 0.00 H new ATOM 0 HG LEU A 15 20.362 -18.123 34.285 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.549 -19.040 35.711 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.008 -17.397 36.216 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.516 -17.657 35.282 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.702 -19.709 33.318 1.00 0.00 H new ATOM 0 HD22 LEU A 15 17.685 -18.334 32.825 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.292 -18.560 32.093 1.00 0.00 H new ATOM 233 N LYS A 16 18.206 -13.748 32.111 1.00 0.00 N ATOM 234 CA LYS A 16 18.193 -12.296 31.965 1.00 0.00 C ATOM 235 C LYS A 16 16.766 -11.771 32.093 1.00 0.00 C ATOM 236 O LYS A 16 16.552 -10.601 32.407 1.00 0.00 O ATOM 237 CB LYS A 16 18.763 -11.894 30.598 1.00 0.00 C ATOM 238 CG LYS A 16 20.212 -12.391 30.435 1.00 0.00 C ATOM 239 CD LYS A 16 21.169 -11.610 31.346 1.00 0.00 C ATOM 240 CE LYS A 16 22.611 -11.973 30.989 1.00 0.00 C ATOM 241 NZ LYS A 16 23.546 -11.219 31.872 1.00 0.00 N1+ ATOM 0 H LYS A 16 18.481 -14.259 31.272 1.00 0.00 H new ATOM 0 HA LYS A 16 18.811 -11.863 32.752 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.141 -12.309 29.805 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.733 -10.810 30.492 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.264 -13.453 30.673 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.523 -12.281 29.396 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.011 -10.538 31.226 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.970 -11.847 32.391 1.00 0.00 H new ATOM 0 HE2 LYS A 16 22.767 -13.045 31.107 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.809 -11.735 29.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 24.527 -11.465 31.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.402 -10.198 31.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 23.362 -11.467 32.865 1.00 0.00 H new ATOM 255 N ASN A 17 15.793 -12.646 31.852 1.00 0.00 N ATOM 256 CA ASN A 17 14.384 -12.255 31.949 1.00 0.00 C ATOM 257 C ASN A 17 14.096 -11.040 31.067 1.00 0.00 C ATOM 258 O ASN A 17 13.352 -10.143 31.462 1.00 0.00 O ATOM 259 CB ASN A 17 14.045 -11.915 33.401 1.00 0.00 C ATOM 260 CG ASN A 17 14.283 -13.131 34.291 1.00 0.00 C ATOM 261 OD1 ASN A 17 13.932 -14.251 33.920 1.00 0.00 O ATOM 262 ND2 ASN A 17 14.863 -12.977 35.450 1.00 0.00 N ATOM 0 H ASN A 17 15.948 -13.620 31.591 1.00 0.00 H new ATOM 0 HA ASN A 17 13.771 -13.089 31.608 1.00 0.00 H new ATOM 0 HB2 ASN A 17 14.658 -11.080 33.740 1.00 0.00 H new ATOM 0 HB3 ASN A 17 13.005 -11.598 33.475 1.00 0.00 H new ATOM 0 HD21 ASN A 17 15.026 -13.786 36.050 1.00 0.00 H new ATOM 0 HD22 ASN A 17 15.153 -12.048 35.756 1.00 0.00 H new ATOM 269 N GLU A 18 14.685 -11.013 29.872 1.00 0.00 N ATOM 270 CA GLU A 18 14.472 -9.894 28.958 1.00 0.00 C ATOM 271 C GLU A 18 12.997 -9.794 28.563 1.00 0.00 C ATOM 272 O GLU A 18 12.468 -8.693 28.410 1.00 0.00 O ATOM 273 CB GLU A 18 15.350 -10.032 27.704 1.00 0.00 C ATOM 274 CG GLU A 18 16.814 -9.804 28.084 1.00 0.00 C ATOM 275 CD GLU A 18 17.718 -10.130 26.901 1.00 0.00 C ATOM 276 OE1 GLU A 18 17.235 -10.746 25.964 1.00 0.00 O ATOM 277 OE2 GLU A 18 18.879 -9.759 26.947 1.00 0.00 O1- ATOM 0 H GLU A 18 15.304 -11.742 29.519 1.00 0.00 H new ATOM 0 HA GLU A 18 14.758 -8.979 29.477 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.226 -11.023 27.266 1.00 0.00 H new ATOM 0 HB3 GLU A 18 15.042 -9.309 26.949 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.961 -8.768 28.390 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.078 -10.429 28.937 1.00 0.00 H new ATOM 284 N ARG A 19 12.337 -10.942 28.404 1.00 0.00 N ATOM 285 CA ARG A 19 10.919 -10.949 28.035 1.00 0.00 C ATOM 286 C ARG A 19 10.682 -10.154 26.752 1.00 0.00 C ATOM 287 O ARG A 19 9.819 -9.276 26.708 1.00 0.00 O ATOM 288 CB ARG A 19 10.080 -10.353 29.168 1.00 0.00 C ATOM 289 CG ARG A 19 10.144 -11.273 30.389 1.00 0.00 C ATOM 290 CD ARG A 19 9.309 -10.677 31.521 1.00 0.00 C ATOM 291 NE ARG A 19 9.365 -11.537 32.698 1.00 0.00 N ATOM 292 CZ ARG A 19 8.704 -11.227 33.808 1.00 0.00 C ATOM 293 NH1 ARG A 19 8.769 -12.014 34.849 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 7.989 -10.137 33.859 1.00 0.00 N ATOM 0 H ARG A 19 12.753 -11.866 28.522 1.00 0.00 H new ATOM 0 HA ARG A 19 10.620 -11.983 27.863 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.451 -9.361 29.427 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.046 -10.232 28.844 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.771 -12.264 30.131 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.178 -11.396 30.711 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.679 -9.683 31.771 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.275 -10.560 31.197 1.00 0.00 H new ATOM 0 HE ARG A 19 9.921 -12.391 32.668 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.327 -12.867 34.810 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.261 -11.776 35.701 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.937 -9.523 33.047 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.482 -9.899 34.711 1.00 0.00 H new ATOM 308 N HIS A 20 11.445 -10.467 25.712 1.00 0.00 N ATOM 309 CA HIS A 20 11.297 -9.772 24.434 1.00 0.00 C ATOM 310 C HIS A 20 9.940 -10.089 23.810 1.00 0.00 C ATOM 311 O HIS A 20 9.406 -9.297 23.033 1.00 0.00 O ATOM 312 CB HIS A 20 12.411 -10.172 23.457 1.00 0.00 C ATOM 313 CG HIS A 20 13.726 -9.610 23.925 1.00 0.00 C ATOM 314 ND1 HIS A 20 14.014 -8.256 23.859 1.00 0.00 N ATOM 315 CD2 HIS A 20 14.845 -10.207 24.447 1.00 0.00 C ATOM 316 CE1 HIS A 20 15.262 -8.084 24.330 1.00 0.00 C ATOM 317 NE2 HIS A 20 15.815 -9.242 24.702 1.00 0.00 N ATOM 0 H HIS A 20 12.166 -11.189 25.724 1.00 0.00 H new ATOM 0 HA HIS A 20 11.367 -8.702 24.628 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.473 -11.258 23.387 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.182 -9.801 22.458 1.00 0.00 H new ATOM 0 HD2 HIS A 20 14.957 -11.265 24.632 1.00 0.00 H new ATOM 0 HE1 HIS A 20 15.757 -7.127 24.399 1.00 0.00 H new ATOM 0 HE2 HIS A 20 16.747 -9.387 25.089 1.00 0.00 H new ATOM 325 N GLU A 21 9.385 -11.249 24.155 1.00 0.00 N ATOM 326 CA GLU A 21 8.086 -11.649 23.616 1.00 0.00 C ATOM 327 C GLU A 21 6.993 -10.674 24.053 1.00 0.00 C ATOM 328 O GLU A 21 6.082 -10.372 23.283 1.00 0.00 O ATOM 329 CB GLU A 21 7.720 -13.085 24.036 1.00 0.00 C ATOM 330 CG GLU A 21 8.612 -14.084 23.292 1.00 0.00 C ATOM 331 CD GLU A 21 8.384 -15.489 23.839 1.00 0.00 C ATOM 332 OE1 GLU A 21 7.767 -15.604 24.887 1.00 0.00 O ATOM 333 OE2 GLU A 21 8.829 -16.430 23.203 1.00 0.00 O1- ATOM 0 H GLU A 21 9.807 -11.921 24.796 1.00 0.00 H new ATOM 0 HA GLU A 21 8.161 -11.625 22.529 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.845 -13.202 25.112 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.671 -13.283 23.814 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.390 -14.059 22.225 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.660 -13.805 23.406 1.00 0.00 H new ATOM 340 N GLU A 22 7.086 -10.175 25.285 1.00 0.00 N ATOM 341 CA GLU A 22 6.090 -9.227 25.783 1.00 0.00 C ATOM 342 C GLU A 22 6.129 -7.946 24.955 1.00 0.00 C ATOM 343 O GLU A 22 5.094 -7.338 24.687 1.00 0.00 O ATOM 344 CB GLU A 22 6.313 -8.905 27.271 1.00 0.00 C ATOM 345 CG GLU A 22 5.959 -10.130 28.115 1.00 0.00 C ATOM 346 CD GLU A 22 6.312 -9.875 29.576 1.00 0.00 C ATOM 347 OE1 GLU A 22 6.986 -8.893 29.841 1.00 0.00 O ATOM 348 OE2 GLU A 22 5.904 -10.666 30.410 1.00 0.00 O1- ATOM 0 H GLU A 22 7.827 -10.406 25.947 1.00 0.00 H new ATOM 0 HA GLU A 22 5.108 -9.689 25.686 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.351 -8.620 27.441 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.697 -8.056 27.567 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.896 -10.351 28.022 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.499 -11.003 27.749 1.00 0.00 H new ATOM 355 N ALA A 23 7.331 -7.547 24.551 1.00 0.00 N ATOM 356 CA ALA A 23 7.495 -6.337 23.747 1.00 0.00 C ATOM 357 C ALA A 23 6.751 -6.468 22.417 1.00 0.00 C ATOM 358 O ALA A 23 6.198 -5.491 21.910 1.00 0.00 O ATOM 359 CB ALA A 23 8.982 -6.027 23.493 1.00 0.00 C ATOM 0 H ALA A 23 8.200 -8.037 24.764 1.00 0.00 H new ATOM 0 HA ALA A 23 7.068 -5.508 24.311 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.067 -5.121 22.892 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.491 -5.880 24.446 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.442 -6.860 22.961 1.00 0.00 H new ATOM 365 N GLU A 24 6.742 -7.675 21.852 1.00 0.00 N ATOM 366 CA GLU A 24 6.063 -7.908 20.578 1.00 0.00 C ATOM 367 C GLU A 24 4.555 -7.699 20.711 1.00 0.00 C ATOM 368 O GLU A 24 3.887 -7.337 19.742 1.00 0.00 O ATOM 369 CB GLU A 24 6.343 -9.324 20.051 1.00 0.00 C ATOM 370 CG GLU A 24 7.801 -9.427 19.586 1.00 0.00 C ATOM 371 CD GLU A 24 8.136 -10.874 19.243 1.00 0.00 C ATOM 372 OE1 GLU A 24 7.358 -11.742 19.602 1.00 0.00 O ATOM 373 OE2 GLU A 24 9.166 -11.092 18.626 1.00 0.00 O1- ATOM 0 H GLU A 24 7.192 -8.499 22.251 1.00 0.00 H new ATOM 0 HA GLU A 24 6.457 -7.184 19.865 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.149 -10.058 20.833 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.671 -9.554 19.224 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.959 -8.792 18.715 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.468 -9.066 20.369 1.00 0.00 H new ATOM 380 N LEU A 25 4.017 -7.933 21.906 1.00 0.00 N ATOM 381 CA LEU A 25 2.580 -7.767 22.121 1.00 0.00 C ATOM 382 C LEU A 25 2.160 -6.320 21.846 1.00 0.00 C ATOM 383 O LEU A 25 1.104 -6.082 21.258 1.00 0.00 O ATOM 384 CB LEU A 25 2.177 -8.196 23.550 1.00 0.00 C ATOM 385 CG LEU A 25 0.667 -8.003 23.762 1.00 0.00 C ATOM 386 CD1 LEU A 25 -0.126 -8.854 22.756 1.00 0.00 C ATOM 387 CD2 LEU A 25 0.311 -8.430 25.190 1.00 0.00 C ATOM 0 H LEU A 25 4.542 -8.233 22.727 1.00 0.00 H new ATOM 0 HA LEU A 25 2.055 -8.416 21.420 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.443 -9.241 23.711 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.731 -7.609 24.283 1.00 0.00 H new ATOM 0 HG LEU A 25 0.410 -6.955 23.609 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.194 -8.708 22.918 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.132 -8.552 21.741 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.121 -9.906 22.895 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.759 -8.298 25.353 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.573 -9.478 25.332 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.865 -7.818 25.902 1.00 0.00 H new ATOM 399 N GLU A 26 2.985 -5.359 22.259 1.00 0.00 N ATOM 400 CA GLU A 26 2.667 -3.952 22.028 1.00 0.00 C ATOM 401 C GLU A 26 2.637 -3.655 20.529 1.00 0.00 C ATOM 402 O GLU A 26 1.830 -2.848 20.066 1.00 0.00 O ATOM 403 CB GLU A 26 3.682 -3.033 22.734 1.00 0.00 C ATOM 404 CG GLU A 26 3.504 -3.122 24.258 1.00 0.00 C ATOM 405 CD GLU A 26 4.185 -4.376 24.797 1.00 0.00 C ATOM 406 OE1 GLU A 26 4.775 -5.092 24.006 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.106 -4.601 25.993 1.00 0.00 O1- ATOM 0 H GLU A 26 3.865 -5.525 22.748 1.00 0.00 H new ATOM 0 HA GLU A 26 1.681 -3.754 22.447 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.697 -3.322 22.461 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.544 -2.004 22.403 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.927 -2.237 24.733 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.443 -3.140 24.507 1.00 0.00 H new ATOM 414 N ARG A 27 3.516 -4.313 19.773 1.00 0.00 N ATOM 415 CA ARG A 27 3.567 -4.104 18.327 1.00 0.00 C ATOM 416 C ARG A 27 2.261 -4.548 17.668 1.00 0.00 C ATOM 417 O ARG A 27 1.811 -3.935 16.699 1.00 0.00 O ATOM 418 CB ARG A 27 4.760 -4.844 17.695 1.00 0.00 C ATOM 419 CG ARG A 27 6.069 -4.159 18.101 1.00 0.00 C ATOM 420 CD ARG A 27 7.249 -4.904 17.471 1.00 0.00 C ATOM 421 NE ARG A 27 8.507 -4.273 17.857 1.00 0.00 N ATOM 422 CZ ARG A 27 8.969 -3.205 17.212 1.00 0.00 C ATOM 423 NH1 ARG A 27 10.098 -2.662 17.573 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 8.292 -2.701 16.217 1.00 0.00 N ATOM 0 H ARG A 27 4.193 -4.986 20.132 1.00 0.00 H new ATOM 0 HA ARG A 27 3.701 -3.036 18.155 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.768 -5.885 18.019 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.663 -4.849 16.609 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.065 -3.119 17.774 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.167 -4.152 19.187 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.243 -5.946 17.791 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.151 -4.903 16.385 1.00 0.00 H new ATOM 0 HE ARG A 27 9.042 -4.658 18.636 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.628 -3.056 18.350 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.451 -1.843 17.078 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.409 -3.126 15.934 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.646 -1.882 15.722 1.00 0.00 H new ATOM 438 N LEU A 28 1.655 -5.616 18.188 1.00 0.00 N ATOM 439 CA LEU A 28 0.404 -6.113 17.619 1.00 0.00 C ATOM 440 C LEU A 28 -0.686 -5.043 17.707 1.00 0.00 C ATOM 441 O LEU A 28 -1.472 -4.877 16.774 1.00 0.00 O ATOM 442 CB LEU A 28 -0.047 -7.417 18.313 1.00 0.00 C ATOM 443 CG LEU A 28 -1.369 -7.918 17.709 1.00 0.00 C ATOM 444 CD1 LEU A 28 -1.195 -8.203 16.207 1.00 0.00 C ATOM 445 CD2 LEU A 28 -1.787 -9.205 18.431 1.00 0.00 C ATOM 0 H LEU A 28 2.003 -6.145 18.988 1.00 0.00 H new ATOM 0 HA LEU A 28 0.578 -6.342 16.568 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.723 -8.180 18.202 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.171 -7.243 19.382 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.136 -7.153 17.832 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.139 -8.557 15.792 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.894 -7.289 15.696 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.429 -8.966 16.068 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.724 -9.570 18.011 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.013 -9.962 18.303 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.921 -8.999 19.493 1.00 0.00 H new ATOM 457 N LYS A 29 -0.731 -4.311 18.821 1.00 0.00 N ATOM 458 CA LYS A 29 -1.734 -3.260 18.980 1.00 0.00 C ATOM 459 C LYS A 29 -1.531 -2.170 17.927 1.00 0.00 C ATOM 460 O LYS A 29 -2.498 -1.602 17.420 1.00 0.00 O ATOM 461 CB LYS A 29 -1.696 -2.649 20.395 1.00 0.00 C ATOM 462 CG LYS A 29 -2.240 -3.666 21.413 1.00 0.00 C ATOM 463 CD LYS A 29 -2.455 -2.999 22.782 1.00 0.00 C ATOM 464 CE LYS A 29 -1.113 -2.721 23.471 1.00 0.00 C ATOM 465 NZ LYS A 29 -0.375 -4.002 23.652 1.00 0.00 N1+ ATOM 0 H LYS A 29 -0.097 -4.423 19.612 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.715 -3.714 18.840 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.674 -2.371 20.654 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.292 -1.737 20.424 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.181 -4.081 21.053 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.542 -4.497 21.513 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.003 -2.066 22.654 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.066 -3.644 23.413 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.521 -2.029 22.872 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.280 -2.245 24.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.469 -3.837 24.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.992 -4.695 24.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.086 -4.370 22.723 1.00 0.00 H new ATOM 479 N SER A 30 -0.271 -1.882 17.599 1.00 0.00 N ATOM 480 CA SER A 30 0.030 -0.859 16.602 1.00 0.00 C ATOM 481 C SER A 30 -0.558 -1.240 15.244 1.00 0.00 C ATOM 482 O SER A 30 -1.022 -0.376 14.502 1.00 0.00 O ATOM 483 CB SER A 30 1.546 -0.640 16.486 1.00 0.00 C ATOM 484 OG SER A 30 2.033 -0.093 17.704 1.00 0.00 O ATOM 0 H SER A 30 0.547 -2.337 18.004 1.00 0.00 H new ATOM 0 HA SER A 30 -0.428 0.075 16.927 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.047 -1.584 16.271 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.766 0.033 15.657 1.00 0.00 H new ATOM 0 HG SER A 30 3.001 0.047 17.636 1.00 0.00 H new ATOM 490 N GLU A 31 -0.540 -2.533 14.919 1.00 0.00 N ATOM 491 CA GLU A 31 -1.082 -2.990 13.642 1.00 0.00 C ATOM 492 C GLU A 31 -2.574 -2.660 13.555 1.00 0.00 C ATOM 493 O GLU A 31 -3.078 -2.306 12.488 1.00 0.00 O ATOM 494 CB GLU A 31 -0.852 -4.503 13.448 1.00 0.00 C ATOM 495 CG GLU A 31 -1.396 -4.951 12.083 1.00 0.00 C ATOM 496 CD GLU A 31 -0.640 -4.249 10.958 1.00 0.00 C ATOM 497 OE1 GLU A 31 0.463 -3.790 11.207 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.177 -4.181 9.865 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.162 -3.271 15.513 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.557 -2.467 12.843 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.212 -4.728 13.515 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.346 -5.059 14.245 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.295 -6.031 11.980 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.460 -4.722 12.014 1.00 0.00 H new ATOM 505 N ALA A 32 -3.281 -2.786 14.680 1.00 0.00 N ATOM 506 CA ALA A 32 -4.719 -2.504 14.708 1.00 0.00 C ATOM 507 C ALA A 32 -4.991 -1.043 14.357 1.00 0.00 C ATOM 508 O ALA A 32 -6.098 -0.689 13.956 1.00 0.00 O ATOM 509 CB ALA A 32 -5.308 -2.815 16.091 1.00 0.00 C ATOM 0 H ALA A 32 -2.888 -3.078 15.575 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.196 -3.144 13.966 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.376 -2.598 16.089 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.152 -3.868 16.324 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.815 -2.200 16.843 1.00 0.00 H new ATOM 515 N ALA A 33 -3.975 -0.198 14.516 1.00 0.00 N ATOM 516 CA ALA A 33 -4.129 1.226 14.215 1.00 0.00 C ATOM 517 C ALA A 33 -4.508 1.427 12.747 1.00 0.00 C ATOM 518 O ALA A 33 -5.230 2.365 12.414 1.00 0.00 O ATOM 519 CB ALA A 33 -2.846 2.009 14.540 1.00 0.00 C ATOM 0 H ALA A 33 -3.048 -0.467 14.847 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.931 1.611 14.844 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.994 3.063 14.305 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.613 1.902 15.600 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.020 1.617 13.946 1.00 0.00 H new ATOM 525 N ASP A 34 -4.018 0.548 11.872 1.00 0.00 N ATOM 526 CA ASP A 34 -4.325 0.664 10.449 1.00 0.00 C ATOM 527 C ASP A 34 -5.831 0.549 10.216 1.00 0.00 C ATOM 528 O ASP A 34 -6.383 1.235 9.355 1.00 0.00 O ATOM 529 CB ASP A 34 -3.577 -0.406 9.635 1.00 0.00 C ATOM 530 CG ASP A 34 -2.087 -0.078 9.592 1.00 0.00 C ATOM 531 OD1 ASP A 34 -1.735 1.033 9.949 1.00 0.00 O ATOM 532 OD2 ASP A 34 -1.321 -0.945 9.204 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.417 -0.239 12.119 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.991 1.645 10.111 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.729 -1.388 10.082 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.978 -0.451 8.622 1.00 0.00 H new ATOM 537 N HIS A 35 -6.496 -0.312 10.987 1.00 0.00 N ATOM 538 CA HIS A 35 -7.939 -0.484 10.842 1.00 0.00 C ATOM 539 C HIS A 35 -8.668 0.800 11.235 1.00 0.00 C ATOM 540 O HIS A 35 -9.697 1.141 10.652 1.00 0.00 O ATOM 541 CB HIS A 35 -8.444 -1.662 11.694 1.00 0.00 C ATOM 542 CG HIS A 35 -7.988 -2.957 11.078 1.00 0.00 C ATOM 543 ND1 HIS A 35 -6.710 -3.456 11.269 1.00 0.00 N ATOM 544 CD2 HIS A 35 -8.630 -3.867 10.274 1.00 0.00 C ATOM 545 CE1 HIS A 35 -6.622 -4.617 10.594 1.00 0.00 C ATOM 546 NE2 HIS A 35 -7.765 -4.913 9.970 1.00 0.00 N ATOM 0 H HIS A 35 -6.066 -0.892 11.707 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.149 -0.706 9.796 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.064 -1.578 12.712 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.532 -1.640 11.757 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.650 -3.783 9.930 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.736 -5.234 10.561 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.962 -5.731 9.394 1.00 0.00 H new ATOM 554 N ASP A 36 -8.132 1.510 12.228 1.00 0.00 N ATOM 555 CA ASP A 36 -8.749 2.752 12.684 1.00 0.00 C ATOM 556 C ASP A 36 -8.747 3.793 11.566 1.00 0.00 C ATOM 557 O ASP A 36 -9.589 4.690 11.541 1.00 0.00 O ATOM 558 CB ASP A 36 -8.007 3.309 13.906 1.00 0.00 C ATOM 559 CG ASP A 36 -8.277 2.430 15.123 1.00 0.00 C ATOM 560 OD1 ASP A 36 -9.184 1.615 15.051 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.574 2.582 16.107 1.00 0.00 O1- ATOM 0 H ASP A 36 -7.281 1.249 12.726 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.779 2.532 12.965 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.936 3.348 13.705 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.332 4.330 14.105 1.00 0.00 H new ATOM 566 N LYS A 37 -7.795 3.669 10.644 1.00 0.00 N ATOM 567 CA LYS A 37 -7.704 4.614 9.532 1.00 0.00 C ATOM 568 C LYS A 37 -8.983 4.580 8.694 1.00 0.00 C ATOM 569 O LYS A 37 -9.455 5.620 8.233 1.00 0.00 O ATOM 570 CB LYS A 37 -6.476 4.328 8.648 1.00 0.00 C ATOM 571 CG LYS A 37 -6.424 5.362 7.515 1.00 0.00 C ATOM 572 CD LYS A 37 -5.072 5.303 6.786 1.00 0.00 C ATOM 573 CE LYS A 37 -5.008 4.075 5.870 1.00 0.00 C ATOM 574 NZ LYS A 37 -6.087 4.164 4.846 1.00 0.00 N1+ ATOM 0 H LYS A 37 -7.086 2.936 10.643 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.586 5.612 9.954 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.564 4.376 9.243 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.535 3.321 8.236 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.232 5.175 6.808 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.580 6.361 7.921 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.929 6.210 6.198 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.261 5.264 7.514 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.034 4.021 5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.123 3.164 6.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.696 3.937 3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.843 3.489 5.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.476 5.129 4.834 1.00 0.00 H new ATOM 588 N LYS A 38 -9.550 3.389 8.501 1.00 0.00 N ATOM 589 CA LYS A 38 -10.777 3.263 7.719 1.00 0.00 C ATOM 590 C LYS A 38 -11.915 4.029 8.393 1.00 0.00 C ATOM 591 O LYS A 38 -12.753 4.620 7.719 1.00 0.00 O ATOM 592 CB LYS A 38 -11.163 1.784 7.533 1.00 0.00 C ATOM 593 CG LYS A 38 -10.157 1.109 6.591 1.00 0.00 C ATOM 594 CD LYS A 38 -10.628 -0.305 6.225 1.00 0.00 C ATOM 595 CE LYS A 38 -10.473 -1.248 7.425 1.00 0.00 C ATOM 596 NZ LYS A 38 -10.745 -2.647 6.986 1.00 0.00 N1+ ATOM 0 H LYS A 38 -9.185 2.511 8.870 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.598 3.693 6.733 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -11.173 1.275 8.497 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -12.170 1.708 7.122 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.041 1.705 5.686 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.179 1.060 7.069 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.671 -0.277 5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.049 -0.681 5.382 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.466 -1.172 7.835 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.163 -0.962 8.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.641 -3.291 7.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -11.714 -2.712 6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.070 -2.915 6.242 1.00 0.00 H new ATOM 610 N GLU A 39 -11.935 4.018 9.727 1.00 0.00 N ATOM 611 CA GLU A 39 -12.977 4.721 10.479 1.00 0.00 C ATOM 612 C GLU A 39 -12.917 6.224 10.208 1.00 0.00 C ATOM 613 O GLU A 39 -13.925 6.923 10.310 1.00 0.00 O ATOM 614 CB GLU A 39 -12.836 4.457 11.988 1.00 0.00 C ATOM 615 CG GLU A 39 -14.002 5.114 12.733 1.00 0.00 C ATOM 616 CD GLU A 39 -13.907 4.803 14.223 1.00 0.00 C ATOM 617 OE1 GLU A 39 -12.973 4.119 14.608 1.00 0.00 O ATOM 618 OE2 GLU A 39 -14.770 5.255 14.958 1.00 0.00 O1- ATOM 0 H GLU A 39 -11.248 3.534 10.305 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.943 4.341 10.146 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.826 3.384 12.181 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -11.888 4.855 12.351 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.984 6.192 12.576 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.950 4.750 12.336 1.00 0.00 H new ATOM 625 N ALA A 40 -11.726 6.718 9.883 1.00 0.00 N ATOM 626 CA ALA A 40 -11.543 8.148 9.619 1.00 0.00 C ATOM 627 C ALA A 40 -12.432 8.613 8.469 1.00 0.00 C ATOM 628 O ALA A 40 -12.671 9.811 8.309 1.00 0.00 O ATOM 629 CB ALA A 40 -10.078 8.455 9.282 1.00 0.00 C ATOM 0 H ALA A 40 -10.878 6.158 9.796 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.825 8.685 10.524 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.965 9.522 9.090 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.444 8.168 10.121 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.783 7.893 8.396 1.00 0.00 H new ATOM 635 N GLU A 41 -12.915 7.672 7.664 1.00 0.00 N ATOM 636 CA GLU A 41 -13.770 8.026 6.533 1.00 0.00 C ATOM 637 C GLU A 41 -15.004 8.783 7.021 1.00 0.00 C ATOM 638 O GLU A 41 -15.655 9.488 6.252 1.00 0.00 O ATOM 639 CB GLU A 41 -14.207 6.765 5.774 1.00 0.00 C ATOM 640 CG GLU A 41 -15.172 5.943 6.637 1.00 0.00 C ATOM 641 CD GLU A 41 -15.411 4.581 5.994 1.00 0.00 C ATOM 642 OE1 GLU A 41 -14.825 4.327 4.955 1.00 0.00 O ATOM 643 OE2 GLU A 41 -16.175 3.811 6.553 1.00 0.00 O1- ATOM 0 H GLU A 41 -12.734 6.674 7.769 1.00 0.00 H new ATOM 0 HA GLU A 41 -13.199 8.665 5.859 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.690 7.043 4.837 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -13.334 6.165 5.516 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.760 5.815 7.638 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.118 6.474 6.747 1.00 0.00 H new ATOM 650 N ARG A 42 -15.312 8.630 8.303 1.00 0.00 N ATOM 651 CA ARG A 42 -16.467 9.306 8.888 1.00 0.00 C ATOM 652 C ARG A 42 -16.292 10.825 8.822 1.00 0.00 C ATOM 653 O ARG A 42 -17.262 11.560 8.627 1.00 0.00 O ATOM 654 CB ARG A 42 -16.685 8.860 10.343 1.00 0.00 C ATOM 655 CG ARG A 42 -17.155 7.405 10.364 1.00 0.00 C ATOM 656 CD ARG A 42 -17.356 6.953 11.810 1.00 0.00 C ATOM 657 NE ARG A 42 -17.787 5.560 11.849 1.00 0.00 N ATOM 658 CZ ARG A 42 -19.064 5.230 11.678 1.00 0.00 C ATOM 659 NH1 ARG A 42 -19.425 3.976 11.716 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -19.958 6.158 11.472 1.00 0.00 N ATOM 0 H ARG A 42 -14.784 8.049 8.954 1.00 0.00 H new ATOM 0 HA ARG A 42 -17.348 9.030 8.308 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -15.759 8.963 10.909 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -17.425 9.500 10.824 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -18.087 7.305 9.808 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -16.420 6.768 9.872 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.426 7.069 12.367 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -18.100 7.585 12.296 1.00 0.00 H new ATOM 0 HE ARG A 42 -17.097 4.826 12.010 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -18.728 3.249 11.877 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -20.404 3.723 11.585 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -19.678 7.138 11.442 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -20.937 5.903 11.341 1.00 0.00 H new ATOM 674 N LYS A 43 -15.055 11.293 8.991 1.00 0.00 N ATOM 675 CA LYS A 43 -14.774 12.726 8.955 1.00 0.00 C ATOM 676 C LYS A 43 -15.033 13.299 7.563 1.00 0.00 C ATOM 677 O LYS A 43 -15.245 14.501 7.407 1.00 0.00 O ATOM 678 CB LYS A 43 -13.319 12.996 9.351 1.00 0.00 C ATOM 679 CG LYS A 43 -13.117 12.646 10.827 1.00 0.00 C ATOM 680 CD LYS A 43 -11.665 12.914 11.223 1.00 0.00 C ATOM 681 CE LYS A 43 -11.464 12.569 12.699 1.00 0.00 C ATOM 682 NZ LYS A 43 -10.046 12.821 13.081 1.00 0.00 N1+ ATOM 0 H LYS A 43 -14.238 10.705 9.153 1.00 0.00 H new ATOM 0 HA LYS A 43 -15.440 13.213 9.667 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -12.646 12.404 8.731 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -13.072 14.044 9.178 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -13.789 13.239 11.447 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -13.364 11.599 11.000 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.993 12.318 10.605 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.417 13.961 11.047 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.130 13.170 13.318 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -11.719 11.524 12.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.910 12.586 14.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.419 12.229 12.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.818 13.824 12.926 1.00 0.00 H new ATOM 696 N ALA A 44 -15.006 12.434 6.554 1.00 0.00 N ATOM 697 CA ALA A 44 -15.233 12.878 5.178 1.00 0.00 C ATOM 698 C ALA A 44 -16.621 13.499 5.035 1.00 0.00 C ATOM 699 O ALA A 44 -16.860 14.303 4.135 1.00 0.00 O ATOM 700 CB ALA A 44 -15.088 11.710 4.191 1.00 0.00 C ATOM 0 H ALA A 44 -14.832 11.434 6.657 1.00 0.00 H new ATOM 0 HA ALA A 44 -14.479 13.630 4.945 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -15.262 12.068 3.176 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -14.082 11.296 4.263 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -15.817 10.937 4.433 1.00 0.00 H new ATOM 706 N LEU A 45 -17.533 13.125 5.929 1.00 0.00 N ATOM 707 CA LEU A 45 -18.892 13.661 5.886 1.00 0.00 C ATOM 708 C LEU A 45 -18.872 15.177 6.088 1.00 0.00 C ATOM 709 O LEU A 45 -19.633 15.903 5.446 1.00 0.00 O ATOM 710 CB LEU A 45 -19.795 12.977 6.936 1.00 0.00 C ATOM 711 CG LEU A 45 -21.218 13.558 6.882 1.00 0.00 C ATOM 712 CD1 LEU A 45 -21.835 13.326 5.492 1.00 0.00 C ATOM 713 CD2 LEU A 45 -22.074 12.866 7.948 1.00 0.00 C ATOM 0 H LEU A 45 -17.360 12.461 6.684 1.00 0.00 H new ATOM 0 HA LEU A 45 -19.311 13.449 4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.827 11.903 6.753 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -19.376 13.118 7.932 1.00 0.00 H new ATOM 0 HG LEU A 45 -21.180 14.631 7.071 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -22.842 13.742 5.467 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -21.222 13.815 4.735 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.879 12.256 5.287 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -23.086 13.269 7.920 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -22.105 11.794 7.751 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -21.641 13.041 8.933 1.00 0.00 H new ATOM 725 N GLU A 46 -18.005 15.656 6.980 1.00 0.00 N ATOM 726 CA GLU A 46 -17.912 17.089 7.242 1.00 0.00 C ATOM 727 C GLU A 46 -17.477 17.839 5.984 1.00 0.00 C ATOM 728 O GLU A 46 -17.932 18.957 5.734 1.00 0.00 O ATOM 729 CB GLU A 46 -16.937 17.376 8.396 1.00 0.00 C ATOM 730 CG GLU A 46 -17.549 16.888 9.710 1.00 0.00 C ATOM 731 CD GLU A 46 -16.530 17.014 10.837 1.00 0.00 C ATOM 732 OE1 GLU A 46 -15.371 17.248 10.539 1.00 0.00 O ATOM 733 OE2 GLU A 46 -16.924 16.876 11.984 1.00 0.00 O1- ATOM 0 H GLU A 46 -17.365 15.080 7.527 1.00 0.00 H new ATOM 0 HA GLU A 46 -18.901 17.441 7.534 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -15.986 16.875 8.217 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -16.728 18.444 8.454 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -18.439 17.472 9.946 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -17.867 15.850 9.610 1.00 0.00 H new