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+ -170:sc= 0 (180deg=-0.212) USER MOD Single : A 7 THR OG1 : rot 63:sc= 1.22 USER MOD Single : A 13 GLN : amide:sc= -3.8! C(o=-3.8!,f=-4.7!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.36 K(o=-1.4,f=-3.1!) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -34:sc= 0.875 USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.4 F(o=-0.91,f=-0.4) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= -0.0481 (180deg=-0.522) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 -10.382 -1.808 24.116 1.00 0.00 N ATOM 22 CA VAL A 3 -11.573 -1.219 24.725 1.00 0.00 C ATOM 23 C VAL A 3 -12.260 -2.234 25.644 1.00 0.00 C ATOM 24 O VAL A 3 -12.734 -1.880 26.723 1.00 0.00 O ATOM 25 CB VAL A 3 -12.553 -0.704 23.650 1.00 0.00 C ATOM 26 CG1 VAL A 3 -13.883 -0.317 24.305 1.00 0.00 C ATOM 27 CG2 VAL A 3 -11.963 0.540 22.967 1.00 0.00 C ATOM 0 HA VAL A 3 -11.259 -0.364 25.325 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.716 -1.492 22.915 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -14.572 0.046 23.542 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.313 -1.189 24.797 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -13.711 0.468 25.042 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.657 0.902 22.208 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.799 1.320 23.711 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.014 0.281 22.497 1.00 0.00 H new ATOM 37 N GLU A 4 -12.315 -3.494 25.213 1.00 0.00 N ATOM 38 CA GLU A 4 -12.954 -4.533 26.017 1.00 0.00 C ATOM 39 C GLU A 4 -12.218 -4.719 27.344 1.00 0.00 C ATOM 40 O GLU A 4 -12.844 -4.966 28.374 1.00 0.00 O ATOM 41 CB GLU A 4 -13.012 -5.864 25.250 1.00 0.00 C ATOM 42 CG GLU A 4 -14.012 -5.743 24.099 1.00 0.00 C ATOM 43 CD GLU A 4 -13.962 -6.995 23.229 1.00 0.00 C ATOM 44 OE1 GLU A 4 -13.042 -7.777 23.406 1.00 0.00 O ATOM 45 OE2 GLU A 4 -14.842 -7.152 22.400 1.00 0.00 O1- ATOM 0 H GLU A 4 -11.931 -3.816 24.325 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.975 -4.213 26.227 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.025 -6.117 24.864 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.308 -6.670 25.921 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.018 -5.605 24.494 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.782 -4.863 23.498 1.00 0.00 H new ATOM 52 N LYS A 5 -10.891 -4.600 27.319 1.00 0.00 N ATOM 53 CA LYS A 5 -10.101 -4.760 28.535 1.00 0.00 C ATOM 54 C LYS A 5 -10.366 -3.601 29.490 1.00 0.00 C ATOM 55 O LYS A 5 -10.170 -3.726 30.700 1.00 0.00 O ATOM 56 CB LYS A 5 -8.604 -4.808 28.195 1.00 0.00 C ATOM 57 CG LYS A 5 -8.295 -5.981 27.249 1.00 0.00 C ATOM 58 CD LYS A 5 -8.440 -7.323 27.979 1.00 0.00 C ATOM 59 CE LYS A 5 -7.828 -8.432 27.122 1.00 0.00 C ATOM 60 NZ LYS A 5 -8.597 -8.559 25.850 1.00 0.00 N1+ ATOM 0 H LYS A 5 -10.348 -4.396 26.480 1.00 0.00 H new ATOM 0 HA LYS A 5 -10.390 -5.696 29.013 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.302 -3.870 27.729 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.022 -4.911 29.111 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.971 -5.952 26.394 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.282 -5.882 26.858 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.942 -7.279 28.948 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.492 -7.534 28.171 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.784 -8.206 26.907 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.844 -9.377 27.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.293 -9.416 25.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.613 -8.625 26.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.422 -7.725 25.254 1.00 0.00 H new ATOM 74 N LEU A 6 -10.815 -2.475 28.943 1.00 0.00 N ATOM 75 CA LEU A 6 -11.107 -1.298 29.765 1.00 0.00 C ATOM 76 C LEU A 6 -9.990 -1.070 30.787 1.00 0.00 C ATOM 77 O LEU A 6 -10.224 -0.517 31.862 1.00 0.00 O ATOM 78 CB LEU A 6 -12.455 -1.494 30.490 1.00 0.00 C ATOM 79 CG LEU A 6 -13.134 -0.132 30.757 1.00 0.00 C ATOM 80 CD1 LEU A 6 -13.909 0.329 29.512 1.00 0.00 C ATOM 81 CD2 LEU A 6 -14.105 -0.261 31.938 1.00 0.00 C ATOM 0 H LEU A 6 -10.984 -2.350 27.945 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.169 -0.422 29.119 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -13.111 -2.121 29.886 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.294 -2.017 31.433 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.364 0.603 30.992 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -14.383 1.290 29.713 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.221 0.432 28.673 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -14.674 -0.408 29.266 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -14.582 0.701 32.124 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.867 -1.004 31.703 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.557 -0.572 32.827 1.00 0.00 H new ATOM 93 N THR A 7 -8.776 -1.502 30.443 1.00 0.00 N ATOM 94 CA THR A 7 -7.620 -1.344 31.332 1.00 0.00 C ATOM 95 C THR A 7 -6.587 -0.413 30.702 1.00 0.00 C ATOM 96 O THR A 7 -6.165 -0.620 29.563 1.00 0.00 O ATOM 97 CB THR A 7 -6.983 -2.713 31.588 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.935 -3.568 32.205 1.00 0.00 O ATOM 99 CG2 THR A 7 -5.772 -2.550 32.504 1.00 0.00 C ATOM 0 H THR A 7 -8.566 -1.963 29.558 1.00 0.00 H new ATOM 0 HA THR A 7 -7.957 -0.911 32.274 1.00 0.00 H new ATOM 0 HB THR A 7 -6.663 -3.148 30.641 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.693 -3.704 31.599 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.319 -3.525 32.686 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.042 -1.894 32.029 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.089 -2.115 33.452 1.00 0.00 H new ATOM 107 N ALA A 8 -6.188 0.619 31.448 1.00 0.00 N ATOM 108 CA ALA A 8 -5.205 1.593 30.958 1.00 0.00 C ATOM 109 C ALA A 8 -3.898 1.503 31.746 1.00 0.00 C ATOM 110 O ALA A 8 -2.936 2.209 31.443 1.00 0.00 O ATOM 111 CB ALA A 8 -5.771 3.009 31.078 1.00 0.00 C ATOM 0 H ALA A 8 -6.528 0.803 32.392 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.997 1.364 29.913 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.036 3.727 30.713 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.682 3.088 30.485 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.999 3.223 32.122 1.00 0.00 H new ATOM 117 N ASP A 9 -3.867 0.640 32.760 1.00 0.00 N ATOM 118 CA ASP A 9 -2.665 0.486 33.582 1.00 0.00 C ATOM 119 C ASP A 9 -1.704 -0.519 32.954 1.00 0.00 C ATOM 120 O ASP A 9 -0.668 -0.844 33.530 1.00 0.00 O ATOM 121 CB ASP A 9 -3.048 0.024 34.993 1.00 0.00 C ATOM 122 CG ASP A 9 -3.631 -1.385 34.958 1.00 0.00 C ATOM 123 OD1 ASP A 9 -3.637 -1.980 33.894 1.00 0.00 O ATOM 124 OD2 ASP A 9 -4.066 -1.850 35.999 1.00 0.00 O1- ATOM 0 H ASP A 9 -4.649 0.043 33.031 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.166 1.453 33.642 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.170 0.044 35.639 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.775 0.713 35.422 1.00 0.00 H new ATOM 129 N ALA A 10 -2.056 -1.006 31.768 1.00 0.00 N ATOM 130 CA ALA A 10 -1.214 -1.976 31.069 1.00 0.00 C ATOM 131 C ALA A 10 0.149 -1.366 30.739 1.00 0.00 C ATOM 132 O ALA A 10 1.138 -2.081 30.584 1.00 0.00 O ATOM 133 CB ALA A 10 -1.887 -2.461 29.776 1.00 0.00 C ATOM 0 H ALA A 10 -2.910 -0.749 31.273 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.074 -2.830 31.732 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.239 -3.181 29.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.839 -2.935 30.017 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.062 -1.611 29.116 1.00 0.00 H new ATOM 139 N GLU A 11 0.186 -0.042 30.624 1.00 0.00 N ATOM 140 CA GLU A 11 1.427 0.660 30.298 1.00 0.00 C ATOM 141 C GLU A 11 2.485 0.478 31.393 1.00 0.00 C ATOM 142 O GLU A 11 3.676 0.388 31.097 1.00 0.00 O ATOM 143 CB GLU A 11 1.160 2.155 30.072 1.00 0.00 C ATOM 144 CG GLU A 11 0.367 2.341 28.777 1.00 0.00 C ATOM 145 CD GLU A 11 -0.039 3.802 28.619 1.00 0.00 C ATOM 146 OE1 GLU A 11 0.116 4.546 29.574 1.00 0.00 O ATOM 147 OE2 GLU A 11 -0.501 4.156 27.546 1.00 0.00 O1- ATOM 0 H GLU A 11 -0.624 0.566 30.751 1.00 0.00 H new ATOM 0 HA GLU A 11 1.814 0.223 29.378 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.604 2.567 30.914 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.103 2.699 30.015 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.969 2.028 27.924 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.520 1.708 28.790 1.00 0.00 H new ATOM 154 N LEU A 12 2.055 0.443 32.655 1.00 0.00 N ATOM 155 CA LEU A 12 2.999 0.295 33.765 1.00 0.00 C ATOM 156 C LEU A 12 3.735 -1.047 33.705 1.00 0.00 C ATOM 157 O LEU A 12 4.925 -1.116 34.015 1.00 0.00 O ATOM 158 CB LEU A 12 2.288 0.448 35.124 1.00 0.00 C ATOM 159 CG LEU A 12 1.853 1.909 35.342 1.00 0.00 C ATOM 160 CD1 LEU A 12 0.951 1.979 36.578 1.00 0.00 C ATOM 161 CD2 LEU A 12 3.084 2.821 35.546 1.00 0.00 C ATOM 0 H LEU A 12 1.076 0.514 32.932 1.00 0.00 H new ATOM 0 HA LEU A 12 3.736 1.092 33.665 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.417 -0.207 35.162 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.955 0.137 35.928 1.00 0.00 H new ATOM 0 HG LEU A 12 1.312 2.255 34.461 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.637 3.010 36.741 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.073 1.352 36.423 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.501 1.624 37.450 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.754 3.849 35.698 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.644 2.486 36.419 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.723 2.772 34.664 1.00 0.00 H new ATOM 173 N GLN A 13 3.037 -2.113 33.315 1.00 0.00 N ATOM 174 CA GLN A 13 3.666 -3.432 33.238 1.00 0.00 C ATOM 175 C GLN A 13 4.776 -3.461 32.186 1.00 0.00 C ATOM 176 O GLN A 13 5.802 -4.112 32.385 1.00 0.00 O ATOM 177 CB GLN A 13 2.625 -4.528 32.950 1.00 0.00 C ATOM 178 CG GLN A 13 1.774 -4.772 34.202 1.00 0.00 C ATOM 179 CD GLN A 13 0.923 -3.546 34.505 1.00 0.00 C ATOM 180 OE1 GLN A 13 0.272 -3.007 33.615 1.00 0.00 O ATOM 181 NE2 GLN A 13 0.890 -3.069 35.720 1.00 0.00 N ATOM 0 H GLN A 13 2.052 -2.092 33.051 1.00 0.00 H new ATOM 0 HA GLN A 13 4.116 -3.633 34.210 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.988 -4.229 32.118 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.125 -5.450 32.653 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.133 -5.641 34.052 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.419 -4.995 35.052 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.431 -3.518 36.459 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.323 -2.248 35.930 1.00 0.00 H new ATOM 190 N ARG A 14 4.579 -2.766 31.066 1.00 0.00 N ATOM 191 CA ARG A 14 5.593 -2.753 30.015 1.00 0.00 C ATOM 192 C ARG A 14 6.892 -2.127 30.527 1.00 0.00 C ATOM 193 O ARG A 14 7.981 -2.566 30.158 1.00 0.00 O ATOM 194 CB ARG A 14 5.097 -1.998 28.768 1.00 0.00 C ATOM 195 CG ARG A 14 3.986 -2.802 28.087 1.00 0.00 C ATOM 196 CD ARG A 14 3.670 -2.181 26.726 1.00 0.00 C ATOM 197 NE ARG A 14 3.174 -0.820 26.891 1.00 0.00 N ATOM 198 CZ ARG A 14 3.003 -0.022 25.840 1.00 0.00 C ATOM 199 NH1 ARG A 14 2.574 1.199 26.012 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 3.265 -0.459 24.640 1.00 0.00 N ATOM 0 H ARG A 14 3.744 -2.215 30.866 1.00 0.00 H new ATOM 0 HA ARG A 14 5.788 -3.787 29.731 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.725 -1.013 29.051 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.923 -1.840 28.074 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.297 -3.839 27.962 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.093 -2.810 28.712 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.566 -2.176 26.105 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.926 -2.786 26.207 1.00 0.00 H new ATOM 0 HE ARG A 14 2.955 -0.475 27.825 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.370 1.540 26.951 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.443 1.812 25.207 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.601 -1.413 24.507 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.134 0.153 23.834 1.00 0.00 H new ATOM 214 N LEU A 15 6.777 -1.106 31.375 1.00 0.00 N ATOM 215 CA LEU A 15 7.965 -0.449 31.919 1.00 0.00 C ATOM 216 C LEU A 15 8.792 -1.439 32.742 1.00 0.00 C ATOM 217 O LEU A 15 10.023 -1.414 32.693 1.00 0.00 O ATOM 218 CB LEU A 15 7.580 0.784 32.767 1.00 0.00 C ATOM 219 CG LEU A 15 8.840 1.457 33.336 1.00 0.00 C ATOM 220 CD1 LEU A 15 9.757 1.927 32.195 1.00 0.00 C ATOM 221 CD2 LEU A 15 8.416 2.663 34.183 1.00 0.00 C ATOM 0 H LEU A 15 5.889 -0.721 31.696 1.00 0.00 H new ATOM 0 HA LEU A 15 8.573 -0.101 31.084 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.025 1.495 32.155 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.922 0.482 33.582 1.00 0.00 H new ATOM 0 HG LEU A 15 9.387 0.741 33.949 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.645 2.401 32.614 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.054 1.070 31.591 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.223 2.643 31.571 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.301 3.149 34.593 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.869 3.371 33.560 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.776 2.327 34.999 1.00 0.00 H new ATOM 233 N LYS A 16 8.119 -2.309 33.496 1.00 0.00 N ATOM 234 CA LYS A 16 8.823 -3.291 34.314 1.00 0.00 C ATOM 235 C LYS A 16 9.589 -4.274 33.433 1.00 0.00 C ATOM 236 O LYS A 16 10.586 -4.856 33.861 1.00 0.00 O ATOM 237 CB LYS A 16 7.838 -4.058 35.206 1.00 0.00 C ATOM 238 CG LYS A 16 7.261 -3.112 36.260 1.00 0.00 C ATOM 239 CD LYS A 16 6.278 -3.876 37.149 1.00 0.00 C ATOM 240 CE LYS A 16 5.705 -2.933 38.208 1.00 0.00 C ATOM 241 NZ LYS A 16 4.744 -3.677 39.070 1.00 0.00 N1+ ATOM 0 H LYS A 16 7.102 -2.353 33.556 1.00 0.00 H new ATOM 0 HA LYS A 16 9.531 -2.756 34.947 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.035 -4.479 34.601 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.344 -4.894 35.690 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.064 -2.692 36.865 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.756 -2.276 35.776 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.473 -4.292 36.544 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.782 -4.715 37.629 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.510 -2.520 38.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.204 -2.092 37.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.355 -3.035 39.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.970 -4.051 38.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.236 -4.465 39.538 1.00 0.00 H new ATOM 255 N ASN A 17 9.116 -4.460 32.201 1.00 0.00 N ATOM 256 CA ASN A 17 9.776 -5.383 31.277 1.00 0.00 C ATOM 257 C ASN A 17 9.913 -6.765 31.912 1.00 0.00 C ATOM 258 O ASN A 17 10.936 -7.430 31.753 1.00 0.00 O ATOM 259 CB ASN A 17 11.165 -4.850 30.919 1.00 0.00 C ATOM 260 CG ASN A 17 11.044 -3.485 30.250 1.00 0.00 C ATOM 261 OD1 ASN A 17 10.174 -3.284 29.402 1.00 0.00 O ATOM 262 ND2 ASN A 17 11.867 -2.530 30.583 1.00 0.00 N ATOM 0 H ASN A 17 8.292 -3.993 31.824 1.00 0.00 H new ATOM 0 HA ASN A 17 9.170 -5.465 30.375 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.776 -4.770 31.818 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.670 -5.548 30.251 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.791 -1.614 30.141 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.587 -2.699 31.286 1.00 0.00 H new ATOM 269 N GLU A 18 8.880 -7.194 32.636 1.00 0.00 N ATOM 270 CA GLU A 18 8.910 -8.500 33.290 1.00 0.00 C ATOM 271 C GLU A 18 9.034 -9.621 32.257 1.00 0.00 C ATOM 272 O GLU A 18 9.732 -10.607 32.491 1.00 0.00 O ATOM 273 CB GLU A 18 7.662 -8.711 34.171 1.00 0.00 C ATOM 274 CG GLU A 18 7.763 -10.062 34.887 1.00 0.00 C ATOM 275 CD GLU A 18 6.569 -10.248 35.816 1.00 0.00 C ATOM 276 OE1 GLU A 18 5.738 -9.356 35.866 1.00 0.00 O ATOM 277 OE2 GLU A 18 6.502 -11.280 36.464 1.00 0.00 O1- ATOM 0 H GLU A 18 8.022 -6.663 32.783 1.00 0.00 H new ATOM 0 HA GLU A 18 9.787 -8.528 33.936 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.579 -7.906 34.901 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.761 -8.679 33.558 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.795 -10.869 34.156 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.690 -10.112 35.458 1.00 0.00 H new ATOM 284 N ARG A 19 8.355 -9.473 31.112 1.00 0.00 N ATOM 285 CA ARG A 19 8.401 -10.490 30.055 1.00 0.00 C ATOM 286 C ARG A 19 8.915 -9.887 28.751 1.00 0.00 C ATOM 287 O ARG A 19 8.429 -8.849 28.300 1.00 0.00 O ATOM 288 CB ARG A 19 7.002 -11.064 29.835 1.00 0.00 C ATOM 289 CG ARG A 19 6.529 -11.762 31.111 1.00 0.00 C ATOM 290 CD ARG A 19 5.055 -12.143 30.970 1.00 0.00 C ATOM 291 NE ARG A 19 4.229 -10.943 30.875 1.00 0.00 N ATOM 292 CZ ARG A 19 2.919 -11.024 30.671 1.00 0.00 C ATOM 293 NH1 ARG A 19 2.202 -9.936 30.588 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 2.348 -12.192 30.553 1.00 0.00 N ATOM 0 H ARG A 19 7.772 -8.665 30.895 1.00 0.00 H new ATOM 0 HA ARG A 19 9.081 -11.284 30.365 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.309 -10.267 29.566 1.00 0.00 H new ATOM 0 HB3 ARG A 19 7.014 -11.770 29.005 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.130 -12.653 31.294 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.665 -11.104 31.969 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.915 -12.760 30.083 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.743 -12.741 31.827 1.00 0.00 H new ATOM 0 HE ARG A 19 4.666 -10.026 30.967 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.648 -9.023 30.680 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.196 -9.999 30.431 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.908 -13.042 30.617 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.342 -12.254 30.396 1.00 0.00 H new ATOM 308 N HIS A 20 9.902 -10.546 28.151 1.00 0.00 N ATOM 309 CA HIS A 20 10.481 -10.067 26.896 1.00 0.00 C ATOM 310 C HIS A 20 9.491 -10.215 25.737 1.00 0.00 C ATOM 311 O HIS A 20 9.459 -9.378 24.835 1.00 0.00 O ATOM 312 CB HIS A 20 11.784 -10.819 26.573 1.00 0.00 C ATOM 313 CG HIS A 20 12.860 -10.394 27.535 1.00 0.00 C ATOM 314 ND1 HIS A 20 12.955 -10.915 28.816 1.00 0.00 N ATOM 315 CD2 HIS A 20 13.894 -9.498 27.417 1.00 0.00 C ATOM 316 CE1 HIS A 20 14.012 -10.336 29.412 1.00 0.00 C ATOM 317 NE2 HIS A 20 14.620 -9.464 28.605 1.00 0.00 N ATOM 0 H HIS A 20 10.316 -11.407 28.509 1.00 0.00 H new ATOM 0 HA HIS A 20 10.708 -9.008 27.022 1.00 0.00 H new ATOM 0 HB2 HIS A 20 11.623 -11.895 26.643 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.093 -10.609 25.549 1.00 0.00 H new ATOM 0 HD2 HIS A 20 14.111 -8.910 26.538 1.00 0.00 H new ATOM 0 HE1 HIS A 20 14.330 -10.551 30.421 1.00 0.00 H new ATOM 0 HE2 HIS A 20 15.440 -8.895 28.814 1.00 0.00 H new ATOM 325 N GLU A 21 8.693 -11.283 25.756 1.00 0.00 N ATOM 326 CA GLU A 21 7.724 -11.516 24.687 1.00 0.00 C ATOM 327 C GLU A 21 6.620 -10.459 24.688 1.00 0.00 C ATOM 328 O GLU A 21 5.946 -10.258 23.677 1.00 0.00 O ATOM 329 CB GLU A 21 7.118 -12.925 24.810 1.00 0.00 C ATOM 330 CG GLU A 21 6.385 -13.098 26.160 1.00 0.00 C ATOM 331 CD GLU A 21 7.345 -13.629 27.224 1.00 0.00 C ATOM 332 OE1 GLU A 21 8.542 -13.474 27.048 1.00 0.00 O ATOM 333 OE2 GLU A 21 6.867 -14.185 28.201 1.00 0.00 O1- ATOM 0 H GLU A 21 8.698 -11.991 26.490 1.00 0.00 H new ATOM 0 HA GLU A 21 8.254 -11.440 23.737 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.422 -13.098 23.989 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.906 -13.673 24.722 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.970 -12.143 26.480 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.548 -13.786 26.041 1.00 0.00 H new ATOM 340 N GLU A 22 6.439 -9.790 25.820 1.00 0.00 N ATOM 341 CA GLU A 22 5.407 -8.758 25.919 1.00 0.00 C ATOM 342 C GLU A 22 5.688 -7.625 24.931 1.00 0.00 C ATOM 343 O GLU A 22 4.762 -7.079 24.330 1.00 0.00 O ATOM 344 CB GLU A 22 5.299 -8.212 27.357 1.00 0.00 C ATOM 345 CG GLU A 22 4.170 -7.179 27.427 1.00 0.00 C ATOM 346 CD GLU A 22 4.004 -6.687 28.861 1.00 0.00 C ATOM 347 OE1 GLU A 22 4.743 -7.149 29.715 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.139 -5.856 29.086 1.00 0.00 O1- ATOM 0 H GLU A 22 6.982 -9.937 26.671 1.00 0.00 H new ATOM 0 HA GLU A 22 4.450 -9.213 25.663 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.104 -9.027 28.053 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.243 -7.756 27.656 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.393 -6.339 26.769 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.238 -7.622 27.075 1.00 0.00 H new ATOM 355 N ALA A 23 6.963 -7.273 24.762 1.00 0.00 N ATOM 356 CA ALA A 23 7.326 -6.202 23.834 1.00 0.00 C ATOM 357 C ALA A 23 6.909 -6.562 22.407 1.00 0.00 C ATOM 358 O ALA A 23 6.490 -5.695 21.641 1.00 0.00 O ATOM 359 CB ALA A 23 8.836 -5.901 23.886 1.00 0.00 C ATOM 0 H ALA A 23 7.750 -7.705 25.246 1.00 0.00 H new ATOM 0 HA ALA A 23 6.791 -5.303 24.142 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.072 -5.101 23.185 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.111 -5.592 24.895 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.395 -6.797 23.616 1.00 0.00 H new ATOM 365 N GLU A 24 7.023 -7.843 22.053 1.00 0.00 N ATOM 366 CA GLU A 24 6.646 -8.288 20.712 1.00 0.00 C ATOM 367 C GLU A 24 5.153 -8.072 20.468 1.00 0.00 C ATOM 368 O GLU A 24 4.743 -7.735 19.358 1.00 0.00 O ATOM 369 CB GLU A 24 7.013 -9.767 20.490 1.00 0.00 C ATOM 370 CG GLU A 24 8.536 -9.915 20.387 1.00 0.00 C ATOM 371 CD GLU A 24 8.914 -11.391 20.355 1.00 0.00 C ATOM 372 OE1 GLU A 24 8.058 -12.208 20.651 1.00 0.00 O ATOM 373 OE2 GLU A 24 10.053 -11.683 20.034 1.00 0.00 O1- ATOM 0 H GLU A 24 7.368 -8.581 22.667 1.00 0.00 H new ATOM 0 HA GLU A 24 7.207 -7.687 19.996 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.635 -10.373 21.314 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.540 -10.136 19.580 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.898 -9.419 19.487 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.016 -9.426 21.235 1.00 0.00 H new ATOM 380 N LEU A 25 4.343 -8.262 21.509 1.00 0.00 N ATOM 381 CA LEU A 25 2.896 -8.079 21.381 1.00 0.00 C ATOM 382 C LEU A 25 2.558 -6.608 21.154 1.00 0.00 C ATOM 383 O LEU A 25 1.515 -6.283 20.587 1.00 0.00 O ATOM 384 CB LEU A 25 2.165 -8.588 22.634 1.00 0.00 C ATOM 385 CG LEU A 25 2.258 -10.122 22.730 1.00 0.00 C ATOM 386 CD1 LEU A 25 1.723 -10.567 24.095 1.00 0.00 C ATOM 387 CD2 LEU A 25 1.431 -10.787 21.609 1.00 0.00 C ATOM 0 H LEU A 25 4.658 -8.539 22.439 1.00 0.00 H new ATOM 0 HA LEU A 25 2.563 -8.659 20.520 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.601 -8.135 23.525 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.119 -8.283 22.601 1.00 0.00 H new ATOM 0 HG LEU A 25 3.299 -10.425 22.617 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.784 -11.652 24.174 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.319 -10.112 24.886 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.684 -10.254 24.198 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.509 -11.871 21.693 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.386 -10.490 21.702 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.813 -10.470 20.638 1.00 0.00 H new ATOM 399 N GLU A 26 3.440 -5.721 21.606 1.00 0.00 N ATOM 400 CA GLU A 26 3.210 -4.286 21.451 1.00 0.00 C ATOM 401 C GLU A 26 3.108 -3.909 19.970 1.00 0.00 C ATOM 402 O GLU A 26 2.300 -3.057 19.601 1.00 0.00 O ATOM 403 CB GLU A 26 4.319 -3.467 22.140 1.00 0.00 C ATOM 404 CG GLU A 26 4.008 -1.973 22.007 1.00 0.00 C ATOM 405 CD GLU A 26 5.053 -1.156 22.757 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.949 -1.756 23.327 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.945 0.060 22.750 1.00 0.00 O1- ATOM 0 H GLU A 26 4.311 -5.965 22.077 1.00 0.00 H new ATOM 0 HA GLU A 26 2.263 -4.047 21.935 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.389 -3.743 23.192 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.285 -3.690 21.687 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.997 -1.687 20.955 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.015 -1.763 22.405 1.00 0.00 H new ATOM 414 N ARG A 27 3.919 -4.541 19.122 1.00 0.00 N ATOM 415 CA ARG A 27 3.881 -4.240 17.692 1.00 0.00 C ATOM 416 C ARG A 27 2.518 -4.603 17.099 1.00 0.00 C ATOM 417 O ARG A 27 2.014 -3.903 16.222 1.00 0.00 O ATOM 418 CB ARG A 27 5.004 -4.966 16.928 1.00 0.00 C ATOM 419 CG ARG A 27 6.359 -4.342 17.280 1.00 0.00 C ATOM 420 CD ARG A 27 7.476 -5.151 16.618 1.00 0.00 C ATOM 421 NE ARG A 27 7.558 -6.481 17.209 1.00 0.00 N ATOM 422 CZ ARG A 27 8.398 -7.394 16.731 1.00 0.00 C ATOM 423 NH1 ARG A 27 8.448 -8.581 17.270 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 9.174 -7.102 15.724 1.00 0.00 N ATOM 0 H ARG A 27 4.598 -5.252 19.394 1.00 0.00 H new ATOM 0 HA ARG A 27 4.040 -3.167 17.581 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.004 -6.026 17.183 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.829 -4.897 15.854 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.394 -3.307 16.941 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.496 -4.328 18.361 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.289 -5.233 15.547 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.428 -4.634 16.737 1.00 0.00 H new ATOM 0 HE ARG A 27 6.961 -6.715 18.002 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.842 -8.809 18.059 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.093 -9.281 16.903 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.136 -6.173 15.304 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.819 -7.802 15.357 1.00 0.00 H new ATOM 438 N LEU A 28 1.925 -5.695 17.577 1.00 0.00 N ATOM 439 CA LEU A 28 0.621 -6.121 17.073 1.00 0.00 C ATOM 440 C LEU A 28 -0.444 -5.067 17.381 1.00 0.00 C ATOM 441 O LEU A 28 -1.348 -4.839 16.577 1.00 0.00 O ATOM 442 CB LEU A 28 0.202 -7.482 17.666 1.00 0.00 C ATOM 443 CG LEU A 28 1.022 -8.625 17.039 1.00 0.00 C ATOM 444 CD1 LEU A 28 0.685 -8.788 15.544 1.00 0.00 C ATOM 445 CD2 LEU A 28 2.521 -8.341 17.205 1.00 0.00 C ATOM 0 H LEU A 28 2.320 -6.294 18.302 1.00 0.00 H new ATOM 0 HA LEU A 28 0.709 -6.235 15.993 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.347 -7.474 18.746 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.860 -7.650 17.488 1.00 0.00 H new ATOM 0 HG LEU A 28 0.767 -9.552 17.552 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.277 -9.601 15.124 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.375 -9.016 15.433 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.914 -7.862 15.016 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.097 -9.153 16.760 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.771 -7.404 16.708 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.762 -8.265 18.265 1.00 0.00 H new ATOM 457 N LYS A 29 -0.338 -4.427 18.545 1.00 0.00 N ATOM 458 CA LYS A 29 -1.310 -3.406 18.928 1.00 0.00 C ATOM 459 C LYS A 29 -1.299 -2.248 17.928 1.00 0.00 C ATOM 460 O LYS A 29 -2.350 -1.699 17.597 1.00 0.00 O ATOM 461 CB LYS A 29 -1.046 -2.892 20.358 1.00 0.00 C ATOM 462 CG LYS A 29 -2.108 -1.855 20.739 1.00 0.00 C ATOM 463 CD LYS A 29 -1.862 -1.377 22.171 1.00 0.00 C ATOM 464 CE LYS A 29 -2.917 -0.336 22.549 1.00 0.00 C ATOM 465 NZ LYS A 29 -2.684 0.123 23.949 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.400 -4.594 19.229 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.299 -3.864 18.915 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.066 -3.723 21.063 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.052 -2.448 20.417 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.071 -1.011 20.051 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.104 -2.291 20.655 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.905 -2.221 22.860 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.864 -0.947 22.256 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.869 0.511 21.865 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.915 -0.764 22.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.401 0.831 24.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.751 -0.688 24.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.737 0.547 24.022 1.00 0.00 H new ATOM 479 N SER A 30 -0.112 -1.872 17.448 1.00 0.00 N ATOM 480 CA SER A 30 -0.006 -0.775 16.490 1.00 0.00 C ATOM 481 C SER A 30 -0.752 -1.111 15.204 1.00 0.00 C ATOM 482 O SER A 30 -1.264 -0.224 14.523 1.00 0.00 O ATOM 483 CB SER A 30 1.464 -0.495 16.172 1.00 0.00 C ATOM 484 OG SER A 30 2.032 -1.636 15.543 1.00 0.00 O ATOM 0 H SER A 30 0.776 -2.305 17.703 1.00 0.00 H new ATOM 0 HA SER A 30 -0.455 0.113 16.935 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.548 0.374 15.520 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.008 -0.261 17.087 1.00 0.00 H new ATOM 0 HG SER A 30 1.632 -2.449 15.917 1.00 0.00 H new ATOM 490 N GLU A 31 -0.810 -2.399 14.878 1.00 0.00 N ATOM 491 CA GLU A 31 -1.502 -2.834 13.666 1.00 0.00 C ATOM 492 C GLU A 31 -2.991 -2.494 13.739 1.00 0.00 C ATOM 493 O GLU A 31 -3.593 -2.089 12.745 1.00 0.00 O ATOM 494 CB GLU A 31 -1.314 -4.344 13.430 1.00 0.00 C ATOM 495 CG GLU A 31 -2.016 -4.752 12.127 1.00 0.00 C ATOM 496 CD GLU A 31 -3.513 -4.954 12.360 1.00 0.00 C ATOM 497 OE1 GLU A 31 -3.885 -5.293 13.470 1.00 0.00 O ATOM 498 OE2 GLU A 31 -4.267 -4.766 11.419 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.393 -3.151 15.426 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.062 -2.298 12.825 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.252 -4.584 13.374 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.724 -4.907 14.268 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.861 -3.984 11.369 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.575 -5.672 11.743 1.00 0.00 H new ATOM 505 N ALA A 32 -3.581 -2.664 14.918 1.00 0.00 N ATOM 506 CA ALA A 32 -5.004 -2.374 15.105 1.00 0.00 C ATOM 507 C ALA A 32 -5.305 -0.895 14.835 1.00 0.00 C ATOM 508 O ALA A 32 -6.363 -0.561 14.302 1.00 0.00 O ATOM 509 CB ALA A 32 -5.469 -2.751 16.524 1.00 0.00 C ATOM 0 H ALA A 32 -3.103 -2.998 15.754 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.555 -2.981 14.387 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.530 -2.524 16.632 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.308 -3.816 16.689 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.899 -2.180 17.257 1.00 0.00 H new ATOM 515 N ALA A 33 -4.378 -0.009 15.219 1.00 0.00 N ATOM 516 CA ALA A 33 -4.570 1.437 15.028 1.00 0.00 C ATOM 517 C ALA A 33 -3.915 1.926 13.736 1.00 0.00 C ATOM 518 O ALA A 33 -3.612 3.111 13.601 1.00 0.00 O ATOM 519 CB ALA A 33 -3.985 2.209 16.214 1.00 0.00 C ATOM 0 H ALA A 33 -3.494 -0.263 15.660 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.643 1.618 14.960 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -4.133 3.278 16.061 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -4.486 1.901 17.132 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.919 1.998 16.295 1.00 0.00 H new ATOM 525 N ASP A 34 -3.699 1.019 12.789 1.00 0.00 N ATOM 526 CA ASP A 34 -3.081 1.387 11.518 1.00 0.00 C ATOM 527 C ASP A 34 -4.119 1.982 10.573 1.00 0.00 C ATOM 528 O ASP A 34 -3.811 2.317 9.429 1.00 0.00 O ATOM 529 CB ASP A 34 -2.436 0.160 10.868 1.00 0.00 C ATOM 530 CG ASP A 34 -3.508 -0.842 10.451 1.00 0.00 C ATOM 531 OD1 ASP A 34 -4.675 -0.564 10.674 1.00 0.00 O ATOM 532 OD2 ASP A 34 -3.146 -1.876 9.912 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.940 0.032 12.875 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.312 2.134 11.714 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.854 0.464 9.998 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -1.743 -0.308 11.567 1.00 0.00 H new ATOM 537 N HIS A 35 -5.350 2.114 11.063 1.00 0.00 N ATOM 538 CA HIS A 35 -6.438 2.674 10.261 1.00 0.00 C ATOM 539 C HIS A 35 -6.627 4.149 10.597 1.00 0.00 C ATOM 540 O HIS A 35 -7.563 4.791 10.119 1.00 0.00 O ATOM 541 CB HIS A 35 -7.739 1.917 10.540 1.00 0.00 C ATOM 542 CG HIS A 35 -7.567 0.470 10.172 1.00 0.00 C ATOM 543 ND1 HIS A 35 -7.474 -0.667 10.937 1.00 0.00 N flip ATOM 544 CD2 HIS A 35 -7.468 0.047 8.856 1.00 0.00 C flip ATOM 545 CE1 HIS A 35 -7.321 -1.776 10.111 1.00 0.00 C flip ATOM 546 NE2 HIS A 35 -7.323 -1.290 8.868 1.00 0.00 N flip ATOM 0 H HIS A 35 -5.619 1.842 12.008 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.183 2.574 9.206 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.005 2.006 11.593 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.556 2.354 9.967 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.501 0.677 7.979 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.222 -2.809 10.411 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.226 -1.863 8.029 1.00 0.00 H new ATOM 554 N ASP A 36 -5.726 4.680 11.421 1.00 0.00 N ATOM 555 CA ASP A 36 -5.790 6.083 11.817 1.00 0.00 C ATOM 556 C ASP A 36 -5.084 6.957 10.787 1.00 0.00 C ATOM 557 O ASP A 36 -4.971 8.171 10.958 1.00 0.00 O ATOM 558 CB ASP A 36 -5.133 6.269 13.187 1.00 0.00 C ATOM 559 CG ASP A 36 -3.641 5.964 13.098 1.00 0.00 C ATOM 560 OD1 ASP A 36 -3.181 5.646 12.014 1.00 0.00 O ATOM 561 OD2 ASP A 36 -2.977 6.055 14.119 1.00 0.00 O1- ATOM 0 H ASP A 36 -4.946 4.161 11.825 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.837 6.381 11.875 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.283 7.291 13.535 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.604 5.611 13.917 1.00 0.00 H new ATOM 566 N LYS A 37 -4.609 6.330 9.716 1.00 0.00 N ATOM 567 CA LYS A 37 -3.914 7.060 8.662 1.00 0.00 C ATOM 568 C LYS A 37 -4.842 8.087 8.013 1.00 0.00 C ATOM 569 O LYS A 37 -4.408 9.181 7.653 1.00 0.00 O ATOM 570 CB LYS A 37 -3.360 6.096 7.599 1.00 0.00 C ATOM 571 CG LYS A 37 -2.211 5.286 8.201 1.00 0.00 C ATOM 572 CD LYS A 37 -1.658 4.323 7.149 1.00 0.00 C ATOM 573 CE LYS A 37 -0.504 3.516 7.748 1.00 0.00 C ATOM 574 NZ LYS A 37 0.028 2.573 6.725 1.00 0.00 N1+ ATOM 0 H LYS A 37 -4.691 5.326 9.555 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.076 7.588 9.117 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.148 5.428 7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.010 6.655 6.731 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.423 5.955 8.547 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.561 4.729 9.070 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.445 3.652 6.806 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.312 4.880 6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.286 4.187 8.085 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.848 2.964 8.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.812 2.025 7.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.728 1.925 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.371 3.110 5.903 1.00 0.00 H new ATOM 588 N LYS A 38 -6.122 7.738 7.870 1.00 0.00 N ATOM 589 CA LYS A 38 -7.083 8.657 7.265 1.00 0.00 C ATOM 590 C LYS A 38 -7.188 9.939 8.094 1.00 0.00 C ATOM 591 O LYS A 38 -7.313 11.031 7.544 1.00 0.00 O ATOM 592 CB LYS A 38 -8.468 7.997 7.107 1.00 0.00 C ATOM 593 CG LYS A 38 -9.430 8.979 6.430 1.00 0.00 C ATOM 594 CD LYS A 38 -10.788 8.303 6.225 1.00 0.00 C ATOM 595 CE LYS A 38 -11.742 9.275 5.528 1.00 0.00 C ATOM 596 NZ LYS A 38 -11.978 10.455 6.407 1.00 0.00 N1+ ATOM 0 H LYS A 38 -6.511 6.841 8.160 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.723 8.913 6.269 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -8.383 7.087 6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.857 7.705 8.083 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.545 9.873 7.043 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.023 9.301 5.471 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.670 7.400 5.626 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.202 7.996 7.185 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.320 9.596 4.576 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.687 8.778 5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.843 10.946 6.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.087 10.138 7.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.169 11.105 6.340 1.00 0.00 H new ATOM 610 N GLU A 39 -7.138 9.803 9.419 1.00 0.00 N ATOM 611 CA GLU A 39 -7.230 10.968 10.295 1.00 0.00 C ATOM 612 C GLU A 39 -6.056 11.915 10.052 1.00 0.00 C ATOM 613 O GLU A 39 -6.211 13.134 10.125 1.00 0.00 O ATOM 614 CB GLU A 39 -7.273 10.543 11.773 1.00 0.00 C ATOM 615 CG GLU A 39 -8.612 9.863 12.065 1.00 0.00 C ATOM 616 CD GLU A 39 -8.607 9.287 13.477 1.00 0.00 C ATOM 617 OE1 GLU A 39 -7.543 9.241 14.073 1.00 0.00 O ATOM 618 OE2 GLU A 39 -9.668 8.902 13.941 1.00 0.00 O1- ATOM 0 H GLU A 39 -7.036 8.911 9.903 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.157 11.492 10.062 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.451 9.862 11.991 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.146 11.413 12.417 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.425 10.581 11.959 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.792 9.069 11.340 1.00 0.00 H new ATOM 625 N ALA A 40 -4.882 11.355 9.762 1.00 0.00 N ATOM 626 CA ALA A 40 -3.699 12.177 9.513 1.00 0.00 C ATOM 627 C ALA A 40 -3.919 13.076 8.298 1.00 0.00 C ATOM 628 O ALA A 40 -3.316 14.145 8.191 1.00 0.00 O ATOM 629 CB ALA A 40 -2.454 11.303 9.295 1.00 0.00 C ATOM 0 H ALA A 40 -4.725 10.349 9.694 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.535 12.799 10.393 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.589 11.941 9.112 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.276 10.696 10.182 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.613 10.652 8.436 1.00 0.00 H new ATOM 635 N GLU A 41 -4.782 12.641 7.384 1.00 0.00 N ATOM 636 CA GLU A 41 -5.066 13.427 6.184 1.00 0.00 C ATOM 637 C GLU A 41 -5.683 14.774 6.569 1.00 0.00 C ATOM 638 O GLU A 41 -5.387 15.795 5.949 1.00 0.00 O ATOM 639 CB GLU A 41 -5.992 12.654 5.219 1.00 0.00 C ATOM 640 CG GLU A 41 -6.248 13.484 3.956 1.00 0.00 C ATOM 641 CD GLU A 41 -4.941 13.723 3.207 1.00 0.00 C ATOM 642 OE1 GLU A 41 -4.008 12.967 3.425 1.00 0.00 O ATOM 643 OE2 GLU A 41 -4.891 14.660 2.427 1.00 0.00 O1- ATOM 0 H GLU A 41 -5.292 11.760 7.448 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.126 13.611 5.664 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -5.536 11.701 4.951 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.937 12.428 5.713 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.956 12.966 3.309 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.701 14.438 4.225 1.00 0.00 H new ATOM 650 N ARG A 42 -6.540 14.774 7.591 1.00 0.00 N ATOM 651 CA ARG A 42 -7.180 16.011 8.032 1.00 0.00 C ATOM 652 C ARG A 42 -6.124 17.012 8.521 1.00 0.00 C ATOM 653 O ARG A 42 -6.262 18.218 8.315 1.00 0.00 O ATOM 654 CB ARG A 42 -8.203 15.730 9.154 1.00 0.00 C ATOM 655 CG ARG A 42 -9.425 14.976 8.595 1.00 0.00 C ATOM 656 CD ARG A 42 -10.435 15.956 7.978 1.00 0.00 C ATOM 657 NE ARG A 42 -10.981 16.830 9.011 1.00 0.00 N ATOM 658 CZ ARG A 42 -11.769 17.855 8.698 1.00 0.00 C ATOM 659 NH1 ARG A 42 -12.245 18.623 9.640 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -12.065 18.093 7.449 1.00 0.00 N ATOM 0 H ARG A 42 -6.803 13.944 8.121 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.710 16.442 7.182 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -7.734 15.141 9.942 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.523 16.669 9.606 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -9.101 14.258 7.842 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.903 14.408 9.393 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -9.949 16.552 7.206 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.241 15.404 7.495 1.00 0.00 H new ATOM 0 HE ARG A 42 -10.755 16.652 9.990 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.013 18.437 10.616 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -12.849 19.409 9.400 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -11.692 17.493 6.713 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -12.669 18.879 7.209 1.00 0.00 H new ATOM 674 N LYS A 43 -5.078 16.502 9.174 1.00 0.00 N ATOM 675 CA LYS A 43 -4.009 17.360 9.696 1.00 0.00 C ATOM 676 C LYS A 43 -3.277 18.100 8.569 1.00 0.00 C ATOM 677 O LYS A 43 -2.868 19.248 8.744 1.00 0.00 O ATOM 678 CB LYS A 43 -3.010 16.540 10.538 1.00 0.00 C ATOM 679 CG LYS A 43 -1.936 17.468 11.117 1.00 0.00 C ATOM 680 CD LYS A 43 -0.974 16.653 11.983 1.00 0.00 C ATOM 681 CE LYS A 43 0.102 17.576 12.558 1.00 0.00 C ATOM 682 NZ LYS A 43 1.035 16.784 13.409 1.00 0.00 N1+ ATOM 0 H LYS A 43 -4.947 15.507 9.354 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.476 18.107 10.338 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.534 16.028 11.345 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.545 15.771 9.921 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.390 17.959 10.311 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.401 18.254 11.712 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.519 16.165 12.791 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.512 15.864 11.389 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.651 18.059 11.750 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.360 18.368 13.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.766 17.412 13.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.505 16.343 14.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.485 16.044 12.834 1.00 0.00 H new ATOM 696 N ALA A 44 -3.092 17.438 7.427 1.00 0.00 N ATOM 697 CA ALA A 44 -2.380 18.058 6.304 1.00 0.00 C ATOM 698 C ALA A 44 -3.079 19.337 5.845 1.00 0.00 C ATOM 699 O ALA A 44 -2.463 20.195 5.215 1.00 0.00 O ATOM 700 CB ALA A 44 -2.273 17.083 5.123 1.00 0.00 C ATOM 0 H ALA A 44 -3.418 16.487 7.254 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.379 18.311 6.653 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.742 17.563 4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.729 16.192 5.435 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.273 16.801 4.793 1.00 0.00 H new ATOM 706 N LEU A 45 -4.361 19.459 6.163 1.00 0.00 N ATOM 707 CA LEU A 45 -5.124 20.640 5.774 1.00 0.00 C ATOM 708 C LEU A 45 -4.581 21.879 6.485 1.00 0.00 C ATOM 709 O LEU A 45 -4.659 22.990 5.959 1.00 0.00 O ATOM 710 CB LEU A 45 -6.613 20.460 6.108 1.00 0.00 C ATOM 711 CG LEU A 45 -7.214 19.334 5.253 1.00 0.00 C ATOM 712 CD1 LEU A 45 -8.643 19.053 5.733 1.00 0.00 C ATOM 713 CD2 LEU A 45 -7.236 19.738 3.763 1.00 0.00 C ATOM 0 H LEU A 45 -4.892 18.762 6.685 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.021 20.772 4.697 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.731 20.226 7.166 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.150 21.391 5.926 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.602 18.439 5.358 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -9.078 18.255 5.132 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.622 18.749 6.780 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.246 19.955 5.629 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.665 18.928 3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -7.840 20.637 3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.219 19.934 3.424 1.00 0.00 H new ATOM 725 N GLU A 46 -4.030 21.682 7.682 1.00 0.00 N ATOM 726 CA GLU A 46 -3.479 22.797 8.447 1.00 0.00 C ATOM 727 C GLU A 46 -2.321 23.443 7.682 1.00 0.00 C ATOM 728 O GLU A 46 -2.161 24.663 7.707 1.00 0.00 O ATOM 729 CB GLU A 46 -3.023 22.334 9.848 1.00 0.00 C ATOM 730 CG GLU A 46 -2.478 23.523 10.645 1.00 0.00 C ATOM 731 CD GLU A 46 -3.575 24.559 10.866 1.00 0.00 C ATOM 732 OE1 GLU A 46 -4.736 24.192 10.774 1.00 0.00 O ATOM 733 OE2 GLU A 46 -3.241 25.703 11.126 1.00 0.00 O1- ATOM 0 H GLU A 46 -3.954 20.773 8.138 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.263 23.542 8.582 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.860 21.883 10.380 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.254 21.567 9.754 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.093 23.180 11.605 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.643 23.976 10.110 1.00 0.00 H new