USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 466 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 Set 1.1: A 29 HIS : no HE2:sc= -5.08! C(o=-6.7!,f=-9.6!) USER MOD Set 1.2: A 38 LYS NZ :NH3+ 148:sc= -1.62! (180deg=-2.07) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 156:sc= -0.107 (180deg=-0.736) USER MOD Single : A 4 THR OG1 : rot -1:sc= 0.264 USER MOD Single : A 6 GLN : amide:sc= -0.0307 K(o=-0.031,f=-1.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 13 LYS NZ :NH3+ -114:sc= 0.929 (180deg=-2.11!) USER MOD Single : A 14 ASN : amide:sc= -0.0125 K(o=-0.012,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.0695 (180deg=-0.47) USER MOD Single : A 18 ASN : amide:sc= -0.623 K(o=-0.62,f=-1.6!) USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.16) USER MOD Single : A 26 ASN : amide:sc= -0.147 K(o=-0.15,f=-1.4!) USER MOD Single : A 31 HIS : no HD1:sc= -2.26! K(o=-2.3!,f=-1.6) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.0367 (180deg=-0.393) USER MOD Single : A 48 GLN : amide:sc= -0.0334 K(o=-0.033,f=-1.5!) USER MOD Single : A 50 HIS : no HD1:sc= -7.58! C(o=-7.6!,f=-11!) USER MOD Single : A 57 TYR OH : rot 15:sc= -0.179 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.067 28.259 -30.397 1.00 0.00 N ATOM 2 CA GLY A 1 -11.806 27.465 -30.442 1.00 0.00 C ATOM 3 C GLY A 1 -12.137 25.978 -30.441 1.00 0.00 C ATOM 4 O GLY A 1 -11.745 25.245 -29.533 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.839 29.274 -30.398 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.649 28.034 -31.229 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.595 28.024 -29.532 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.236 27.720 -31.335 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.180 27.709 -29.584 1.00 0.00 H new ATOM 10 N SER A 2 -12.861 25.536 -31.466 1.00 0.00 N ATOM 11 CA SER A 2 -13.240 24.132 -31.572 1.00 0.00 C ATOM 12 C SER A 2 -11.999 23.252 -31.685 1.00 0.00 C ATOM 13 O SER A 2 -11.933 22.178 -31.091 1.00 0.00 O ATOM 14 CB SER A 2 -14.127 23.923 -32.800 1.00 0.00 C ATOM 15 OG SER A 2 -15.357 24.609 -32.611 1.00 0.00 O ATOM 0 H SER A 2 -13.194 26.125 -32.229 1.00 0.00 H new ATOM 0 HA SER A 2 -13.791 23.854 -30.674 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.624 24.293 -33.694 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.310 22.860 -32.954 1.00 0.00 H new ATOM 0 HG SER A 2 -15.928 24.479 -33.397 1.00 0.00 H new ATOM 21 N LYS A 3 -11.020 23.716 -32.452 1.00 0.00 N ATOM 22 CA LYS A 3 -9.781 22.968 -32.642 1.00 0.00 C ATOM 23 C LYS A 3 -9.031 22.819 -31.320 1.00 0.00 C ATOM 24 O LYS A 3 -8.429 21.781 -31.048 1.00 0.00 O ATOM 25 CB LYS A 3 -8.887 23.692 -33.658 1.00 0.00 C ATOM 26 CG LYS A 3 -9.499 23.610 -35.069 1.00 0.00 C ATOM 27 CD LYS A 3 -9.121 22.284 -35.744 1.00 0.00 C ATOM 28 CE LYS A 3 -9.661 22.273 -37.174 1.00 0.00 C ATOM 29 NZ LYS A 3 -9.019 23.367 -37.959 1.00 0.00 N1+ ATOM 0 H LYS A 3 -11.059 24.604 -32.952 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.033 21.975 -33.016 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.767 24.736 -33.367 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.893 23.245 -33.660 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.584 23.697 -35.007 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.147 24.446 -35.674 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.038 22.162 -35.751 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.532 21.446 -35.181 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.460 21.309 -37.642 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.743 22.404 -37.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.050 23.132 -38.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.529 24.258 -37.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.029 23.475 -37.659 1.00 0.00 H new ATOM 43 N THR A 4 -9.057 23.875 -30.508 1.00 0.00 N ATOM 44 CA THR A 4 -8.365 23.874 -29.220 1.00 0.00 C ATOM 45 C THR A 4 -9.276 23.387 -28.096 1.00 0.00 C ATOM 46 O THR A 4 -8.911 23.451 -26.922 1.00 0.00 O ATOM 47 CB THR A 4 -7.879 25.290 -28.900 1.00 0.00 C ATOM 48 OG1 THR A 4 -8.991 26.174 -28.875 1.00 0.00 O ATOM 49 CG2 THR A 4 -6.878 25.751 -29.964 1.00 0.00 C ATOM 0 H THR A 4 -9.550 24.743 -30.719 1.00 0.00 H new ATOM 0 HA THR A 4 -7.518 23.191 -29.292 1.00 0.00 H new ATOM 0 HB THR A 4 -7.388 25.292 -27.927 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.808 25.678 -29.089 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.537 26.759 -29.730 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.025 25.073 -29.979 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.360 25.749 -30.942 1.00 0.00 H new ATOM 57 N ILE A 5 -10.463 22.908 -28.453 1.00 0.00 N ATOM 58 CA ILE A 5 -11.408 22.426 -27.449 1.00 0.00 C ATOM 59 C ILE A 5 -10.775 21.334 -26.587 1.00 0.00 C ATOM 60 O ILE A 5 -11.208 21.093 -25.459 1.00 0.00 O ATOM 61 CB ILE A 5 -12.678 21.888 -28.129 1.00 0.00 C ATOM 62 CG1 ILE A 5 -13.774 21.681 -27.080 1.00 0.00 C ATOM 63 CG2 ILE A 5 -12.385 20.550 -28.815 1.00 0.00 C ATOM 64 CD1 ILE A 5 -15.102 21.388 -27.781 1.00 0.00 C ATOM 0 H ILE A 5 -10.792 22.843 -29.416 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.676 23.263 -26.804 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.009 22.611 -28.875 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.509 20.855 -26.420 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.868 22.570 -26.456 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -13.292 20.180 -29.293 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.609 20.689 -29.568 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -12.045 19.828 -28.073 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.883 21.241 -27.035 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.368 22.228 -28.423 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -15.003 20.486 -28.386 1.00 0.00 H new ATOM 76 N GLN A 6 -9.746 20.679 -27.120 1.00 0.00 N ATOM 77 CA GLN A 6 -9.063 19.620 -26.383 1.00 0.00 C ATOM 78 C GLN A 6 -8.370 20.179 -25.143 1.00 0.00 C ATOM 79 O GLN A 6 -8.372 19.551 -24.084 1.00 0.00 O ATOM 80 CB GLN A 6 -8.029 18.926 -27.278 1.00 0.00 C ATOM 81 CG GLN A 6 -8.741 18.081 -28.341 1.00 0.00 C ATOM 82 CD GLN A 6 -7.727 17.562 -29.355 1.00 0.00 C ATOM 83 OE1 GLN A 6 -6.706 18.205 -29.598 1.00 0.00 O ATOM 84 NE2 GLN A 6 -7.949 16.430 -29.965 1.00 0.00 N ATOM 0 H GLN A 6 -9.370 20.861 -28.051 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.813 18.894 -26.069 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.393 19.670 -27.758 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.379 18.293 -26.674 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.257 17.245 -27.868 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.500 18.679 -28.846 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.796 15.899 -29.762 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.276 16.076 -30.645 1.00 0.00 H new ATOM 93 N GLU A 7 -7.779 21.360 -25.283 1.00 0.00 N ATOM 94 CA GLU A 7 -7.083 21.992 -24.163 1.00 0.00 C ATOM 95 C GLU A 7 -8.056 22.315 -23.032 1.00 0.00 C ATOM 96 O GLU A 7 -7.729 22.152 -21.857 1.00 0.00 O ATOM 97 CB GLU A 7 -6.385 23.278 -24.620 1.00 0.00 C ATOM 98 CG GLU A 7 -5.190 22.937 -25.518 1.00 0.00 C ATOM 99 CD GLU A 7 -4.086 22.286 -24.690 1.00 0.00 C ATOM 100 OE1 GLU A 7 -4.143 22.393 -23.476 1.00 0.00 O ATOM 101 OE2 GLU A 7 -3.203 21.688 -25.281 1.00 0.00 O1- ATOM 0 H GLU A 7 -7.766 21.896 -26.150 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.335 21.289 -23.796 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -7.088 23.910 -25.162 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -6.048 23.846 -23.753 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.504 22.263 -26.315 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.813 23.842 -25.995 1.00 0.00 H new ATOM 108 N LYS A 8 -9.248 22.772 -23.393 1.00 0.00 N ATOM 109 CA LYS A 8 -10.256 23.118 -22.397 1.00 0.00 C ATOM 110 C LYS A 8 -10.631 21.899 -21.560 1.00 0.00 C ATOM 111 O LYS A 8 -10.753 21.988 -20.339 1.00 0.00 O ATOM 112 CB LYS A 8 -11.505 23.674 -23.085 1.00 0.00 C ATOM 113 CG LYS A 8 -12.541 24.054 -22.023 1.00 0.00 C ATOM 114 CD LYS A 8 -13.677 24.872 -22.653 1.00 0.00 C ATOM 115 CE LYS A 8 -14.543 23.980 -23.549 1.00 0.00 C ATOM 116 NZ LYS A 8 -15.736 24.747 -24.006 1.00 0.00 N1+ ATOM 0 H LYS A 8 -9.540 22.911 -24.360 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.837 23.878 -21.738 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.246 24.546 -23.685 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.921 22.931 -23.766 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.945 23.153 -21.562 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.064 24.631 -21.231 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.291 25.317 -21.870 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.262 25.693 -23.238 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.965 23.639 -24.408 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.856 23.091 -23.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.325 24.143 -24.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -16.290 25.052 -23.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.427 25.582 -24.543 1.00 0.00 H new ATOM 130 N GLU A 9 -10.809 20.761 -22.224 1.00 0.00 N ATOM 131 CA GLU A 9 -11.169 19.529 -21.525 1.00 0.00 C ATOM 132 C GLU A 9 -10.060 19.109 -20.564 1.00 0.00 C ATOM 133 O GLU A 9 -10.329 18.645 -19.457 1.00 0.00 O ATOM 134 CB GLU A 9 -11.435 18.401 -22.528 1.00 0.00 C ATOM 135 CG GLU A 9 -12.754 18.654 -23.265 1.00 0.00 C ATOM 136 CD GLU A 9 -12.917 17.646 -24.398 1.00 0.00 C ATOM 137 OE1 GLU A 9 -11.940 16.997 -24.730 1.00 0.00 O ATOM 138 OE2 GLU A 9 -14.017 17.539 -24.915 1.00 0.00 O1- ATOM 0 H GLU A 9 -10.711 20.665 -23.235 1.00 0.00 H new ATOM 0 HA GLU A 9 -12.077 19.720 -20.953 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.615 18.339 -23.244 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -11.477 17.444 -22.008 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -13.590 18.572 -22.571 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -12.769 19.668 -23.664 1.00 0.00 H new ATOM 145 N GLN A 10 -8.816 19.270 -20.997 1.00 0.00 N ATOM 146 CA GLN A 10 -7.673 18.901 -20.168 1.00 0.00 C ATOM 147 C GLN A 10 -7.639 19.730 -18.887 1.00 0.00 C ATOM 148 O GLN A 10 -7.315 19.222 -17.815 1.00 0.00 O ATOM 149 CB GLN A 10 -6.374 19.113 -20.950 1.00 0.00 C ATOM 150 CG GLN A 10 -5.187 18.615 -20.120 1.00 0.00 C ATOM 151 CD GLN A 10 -3.898 18.746 -20.924 1.00 0.00 C ATOM 152 OE1 GLN A 10 -3.930 19.139 -22.090 1.00 0.00 O ATOM 153 NE2 GLN A 10 -2.759 18.443 -20.365 1.00 0.00 N ATOM 0 H GLN A 10 -8.572 19.651 -21.911 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.772 17.849 -19.898 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.417 18.578 -21.899 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.248 20.170 -21.186 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.110 19.191 -19.198 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.343 17.575 -19.834 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.736 18.118 -19.399 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.892 18.531 -20.894 1.00 0.00 H new ATOM 162 N GLU A 11 -7.963 21.013 -19.012 1.00 0.00 N ATOM 163 CA GLU A 11 -7.953 21.914 -17.864 1.00 0.00 C ATOM 164 C GLU A 11 -8.957 21.475 -16.799 1.00 0.00 C ATOM 165 O GLU A 11 -8.678 21.566 -15.604 1.00 0.00 O ATOM 166 CB GLU A 11 -8.286 23.337 -18.317 1.00 0.00 C ATOM 167 CG GLU A 11 -7.122 23.899 -19.135 1.00 0.00 C ATOM 168 CD GLU A 11 -7.508 25.249 -19.731 1.00 0.00 C ATOM 169 OE1 GLU A 11 -8.680 25.583 -19.681 1.00 0.00 O ATOM 170 OE2 GLU A 11 -6.625 25.928 -20.229 1.00 0.00 O1- ATOM 0 H GLU A 11 -8.235 21.451 -19.892 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.955 21.885 -17.427 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.197 23.335 -18.915 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -8.475 23.971 -17.451 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.242 24.010 -18.502 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.857 23.203 -19.931 1.00 0.00 H new ATOM 177 N LEU A 12 -10.130 21.014 -17.233 1.00 0.00 N ATOM 178 CA LEU A 12 -11.174 20.581 -16.297 1.00 0.00 C ATOM 179 C LEU A 12 -11.296 19.059 -16.274 1.00 0.00 C ATOM 180 O LEU A 12 -11.286 18.407 -17.317 1.00 0.00 O ATOM 181 CB LEU A 12 -12.521 21.179 -16.715 1.00 0.00 C ATOM 182 CG LEU A 12 -12.425 22.709 -16.771 1.00 0.00 C ATOM 183 CD1 LEU A 12 -13.765 23.276 -17.247 1.00 0.00 C ATOM 184 CD2 LEU A 12 -12.092 23.270 -15.377 1.00 0.00 C ATOM 0 H LEU A 12 -10.382 20.930 -18.218 1.00 0.00 H new ATOM 0 HA LEU A 12 -10.898 20.927 -15.301 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -12.814 20.789 -17.690 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -13.295 20.881 -16.008 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.634 22.997 -17.463 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.705 24.364 -17.290 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -13.993 22.886 -18.239 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -14.552 22.983 -16.552 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.026 24.357 -15.428 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -12.875 22.987 -14.674 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.138 22.864 -15.040 1.00 0.00 H new ATOM 196 N LYS A 13 -11.435 18.504 -15.072 1.00 0.00 N ATOM 197 CA LYS A 13 -11.582 17.060 -14.914 1.00 0.00 C ATOM 198 C LYS A 13 -12.280 16.738 -13.592 1.00 0.00 C ATOM 199 O LYS A 13 -12.082 17.425 -12.590 1.00 0.00 O ATOM 200 CB LYS A 13 -10.211 16.380 -14.977 1.00 0.00 C ATOM 201 CG LYS A 13 -9.311 16.906 -13.855 1.00 0.00 C ATOM 202 CD LYS A 13 -7.938 16.241 -13.956 1.00 0.00 C ATOM 203 CE LYS A 13 -7.026 16.768 -12.847 1.00 0.00 C ATOM 204 NZ LYS A 13 -5.688 16.117 -12.952 1.00 0.00 N1+ ATOM 0 H LYS A 13 -11.449 19.029 -14.198 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.197 16.679 -15.729 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.327 15.300 -14.885 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.747 16.569 -15.945 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.210 17.989 -13.931 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.760 16.695 -12.884 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.040 15.159 -13.872 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.496 16.445 -14.931 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.923 17.850 -12.929 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.466 16.563 -11.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.529 15.515 -12.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.652 15.534 -13.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.949 16.847 -12.998 1.00 0.00 H new ATOM 218 N ASN A 14 -13.111 15.700 -13.610 1.00 0.00 N ATOM 219 CA ASN A 14 -13.859 15.297 -12.421 1.00 0.00 C ATOM 220 C ASN A 14 -12.944 14.816 -11.298 1.00 0.00 C ATOM 221 O ASN A 14 -13.175 15.123 -10.128 1.00 0.00 O ATOM 222 CB ASN A 14 -14.844 14.183 -12.783 1.00 0.00 C ATOM 223 CG ASN A 14 -15.813 13.950 -11.630 1.00 0.00 C ATOM 224 OD1 ASN A 14 -16.181 14.891 -10.927 1.00 0.00 O ATOM 225 ND2 ASN A 14 -16.252 12.743 -11.393 1.00 0.00 N ATOM 0 H ASN A 14 -13.284 15.123 -14.433 1.00 0.00 H new ATOM 0 HA ASN A 14 -14.395 16.175 -12.061 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -15.396 14.452 -13.684 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -14.301 13.264 -13.004 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -16.901 12.578 -10.624 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -15.945 11.965 -11.977 1.00 0.00 H new ATOM 232 N LEU A 15 -11.917 14.042 -11.651 1.00 0.00 N ATOM 233 CA LEU A 15 -10.988 13.501 -10.653 1.00 0.00 C ATOM 234 C LEU A 15 -9.688 14.294 -10.622 1.00 0.00 C ATOM 235 O LEU A 15 -9.210 14.769 -11.649 1.00 0.00 O ATOM 236 CB LEU A 15 -10.676 12.037 -10.977 1.00 0.00 C ATOM 237 CG LEU A 15 -11.972 11.217 -11.021 1.00 0.00 C ATOM 238 CD1 LEU A 15 -11.636 9.771 -11.403 1.00 0.00 C ATOM 239 CD2 LEU A 15 -12.663 11.240 -9.644 1.00 0.00 C ATOM 0 H LEU A 15 -11.707 13.776 -12.613 1.00 0.00 H new ATOM 0 HA LEU A 15 -11.464 13.576 -9.675 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -10.162 11.971 -11.936 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.002 11.626 -10.225 1.00 0.00 H new ATOM 0 HG LEU A 15 -12.647 11.649 -11.760 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -12.552 9.181 -11.436 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -11.158 9.755 -12.383 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -10.958 9.347 -10.662 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -13.581 10.655 -9.688 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.996 10.813 -8.895 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -12.901 12.269 -9.373 1.00 0.00 H new ATOM 251 N LYS A 16 -9.115 14.419 -9.427 1.00 0.00 N ATOM 252 CA LYS A 16 -7.861 15.147 -9.262 1.00 0.00 C ATOM 253 C LYS A 16 -6.747 14.468 -10.052 1.00 0.00 C ATOM 254 O LYS A 16 -5.907 15.133 -10.657 1.00 0.00 O ATOM 255 CB LYS A 16 -7.472 15.214 -7.781 1.00 0.00 C ATOM 256 CG LYS A 16 -8.416 16.162 -7.032 1.00 0.00 C ATOM 257 CD LYS A 16 -8.013 16.215 -5.557 1.00 0.00 C ATOM 258 CE LYS A 16 -8.907 17.213 -4.820 1.00 0.00 C ATOM 259 NZ LYS A 16 -10.322 16.746 -4.873 1.00 0.00 N1+ ATOM 0 H LYS A 16 -9.496 14.029 -8.565 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.002 16.160 -9.639 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.518 14.219 -7.339 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.443 15.560 -7.682 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.371 17.159 -7.469 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.446 15.819 -7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.106 15.226 -5.108 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.968 16.510 -5.465 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.584 17.311 -3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.821 18.200 -5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.879 17.245 -4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.718 16.945 -5.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.357 15.723 -4.692 1.00 0.00 H new ATOM 273 N ASP A 17 -6.747 13.139 -10.039 1.00 0.00 N ATOM 274 CA ASP A 17 -5.731 12.378 -10.757 1.00 0.00 C ATOM 275 C ASP A 17 -5.814 12.658 -12.254 1.00 0.00 C ATOM 276 O ASP A 17 -6.903 12.819 -12.806 1.00 0.00 O ATOM 277 CB ASP A 17 -5.926 10.881 -10.505 1.00 0.00 C ATOM 278 CG ASP A 17 -5.528 10.537 -9.072 1.00 0.00 C ATOM 279 OD1 ASP A 17 -4.908 11.373 -8.434 1.00 0.00 O ATOM 280 OD2 ASP A 17 -5.851 9.446 -8.635 1.00 0.00 O1- ATOM 0 H ASP A 17 -7.433 12.570 -9.543 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.749 12.683 -10.394 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.967 10.607 -10.678 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.324 10.304 -11.207 1.00 0.00 H new ATOM 285 N ASN A 18 -4.654 12.717 -12.906 1.00 0.00 N ATOM 286 CA ASN A 18 -4.590 12.983 -14.346 1.00 0.00 C ATOM 287 C ASN A 18 -4.317 11.695 -15.118 1.00 0.00 C ATOM 288 O ASN A 18 -3.806 11.728 -16.238 1.00 0.00 O ATOM 289 CB ASN A 18 -3.480 14.001 -14.635 1.00 0.00 C ATOM 290 CG ASN A 18 -3.686 14.631 -16.009 1.00 0.00 C ATOM 291 OD1 ASN A 18 -4.823 14.842 -16.432 1.00 0.00 O ATOM 292 ND2 ASN A 18 -2.649 14.946 -16.734 1.00 0.00 N ATOM 0 H ASN A 18 -3.745 12.585 -12.462 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.550 13.387 -14.668 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.479 14.776 -13.868 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.507 13.511 -14.594 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.779 15.368 -17.653 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.708 14.770 -16.382 1.00 0.00 H new ATOM 299 N VAL A 19 -4.662 10.562 -14.514 1.00 0.00 N ATOM 300 CA VAL A 19 -4.451 9.271 -15.158 1.00 0.00 C ATOM 301 C VAL A 19 -5.408 9.098 -16.332 1.00 0.00 C ATOM 302 O VAL A 19 -5.138 8.332 -17.258 1.00 0.00 O ATOM 303 CB VAL A 19 -4.660 8.130 -14.155 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.574 8.170 -13.070 1.00 0.00 C ATOM 305 CG2 VAL A 19 -6.039 8.270 -13.503 1.00 0.00 C ATOM 0 H VAL A 19 -5.085 10.512 -13.587 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.425 9.240 -15.526 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.597 7.179 -14.683 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.734 7.355 -12.365 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.593 8.062 -13.533 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.623 9.122 -12.541 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.188 7.459 -12.790 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.100 9.226 -12.983 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.811 8.224 -14.271 1.00 0.00 H new ATOM 315 N GLU A 20 -6.524 9.817 -16.291 1.00 0.00 N ATOM 316 CA GLU A 20 -7.510 9.736 -17.364 1.00 0.00 C ATOM 317 C GLU A 20 -6.913 10.232 -18.677 1.00 0.00 C ATOM 318 O GLU A 20 -7.161 9.662 -19.739 1.00 0.00 O ATOM 319 CB GLU A 20 -8.752 10.564 -17.016 1.00 0.00 C ATOM 320 CG GLU A 20 -9.547 9.871 -15.905 1.00 0.00 C ATOM 321 CD GLU A 20 -10.664 10.788 -15.418 1.00 0.00 C ATOM 322 OE1 GLU A 20 -10.624 11.962 -15.746 1.00 0.00 O ATOM 323 OE2 GLU A 20 -11.542 10.302 -14.725 1.00 0.00 O1- ATOM 0 H GLU A 20 -6.768 10.457 -15.535 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.801 8.692 -17.479 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.456 11.562 -16.694 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.377 10.687 -17.900 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.967 8.936 -16.275 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.886 9.617 -15.077 1.00 0.00 H new ATOM 330 N LEU A 21 -6.120 11.297 -18.596 1.00 0.00 N ATOM 331 CA LEU A 21 -5.490 11.860 -19.785 1.00 0.00 C ATOM 332 C LEU A 21 -4.561 10.832 -20.422 1.00 0.00 C ATOM 333 O LEU A 21 -4.544 10.665 -21.641 1.00 0.00 O ATOM 334 CB LEU A 21 -4.701 13.121 -19.405 1.00 0.00 C ATOM 335 CG LEU A 21 -4.022 13.727 -20.645 1.00 0.00 C ATOM 336 CD1 LEU A 21 -5.075 14.119 -21.693 1.00 0.00 C ATOM 337 CD2 LEU A 21 -3.235 14.971 -20.216 1.00 0.00 C ATOM 0 H LEU A 21 -5.900 11.784 -17.727 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.263 12.127 -20.506 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.371 13.854 -18.955 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.949 12.874 -18.656 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.351 12.991 -21.087 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.579 14.546 -22.565 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.637 13.234 -21.993 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.757 14.855 -21.266 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.748 15.411 -21.086 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.916 15.698 -19.775 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.480 14.689 -19.482 1.00 0.00 H new ATOM 349 N GLU A 22 -3.787 10.147 -19.586 1.00 0.00 N ATOM 350 CA GLU A 22 -2.856 9.137 -20.073 1.00 0.00 C ATOM 351 C GLU A 22 -3.607 8.005 -20.767 1.00 0.00 C ATOM 352 O GLU A 22 -3.157 7.483 -21.787 1.00 0.00 O ATOM 353 CB GLU A 22 -2.041 8.572 -18.907 1.00 0.00 C ATOM 354 CG GLU A 22 -1.068 9.638 -18.401 1.00 0.00 C ATOM 355 CD GLU A 22 -0.379 9.154 -17.129 1.00 0.00 C ATOM 356 OE1 GLU A 22 -0.833 8.166 -16.574 1.00 0.00 O ATOM 357 OE2 GLU A 22 0.588 9.779 -16.728 1.00 0.00 O1- ATOM 0 H GLU A 22 -3.786 10.272 -18.574 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.184 9.606 -20.792 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.706 8.260 -18.102 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.492 7.687 -19.228 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.324 9.856 -19.167 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.604 10.567 -18.204 1.00 0.00 H new ATOM 364 N ARG A 23 -4.752 7.630 -20.207 1.00 0.00 N ATOM 365 CA ARG A 23 -5.556 6.557 -20.782 1.00 0.00 C ATOM 366 C ARG A 23 -5.977 6.916 -22.203 1.00 0.00 C ATOM 367 O ARG A 23 -5.907 6.085 -23.109 1.00 0.00 O ATOM 368 CB ARG A 23 -6.798 6.316 -19.918 1.00 0.00 C ATOM 369 CG ARG A 23 -7.609 5.151 -20.492 1.00 0.00 C ATOM 370 CD ARG A 23 -8.804 4.866 -19.581 1.00 0.00 C ATOM 371 NE ARG A 23 -9.586 3.753 -20.110 1.00 0.00 N ATOM 372 CZ ARG A 23 -10.496 3.941 -21.061 1.00 0.00 C ATOM 373 NH1 ARG A 23 -11.181 2.928 -21.518 1.00 0.00 N1+ ATOM 374 NH2 ARG A 23 -10.704 5.138 -21.537 1.00 0.00 N ATOM 0 H ARG A 23 -5.142 8.049 -19.363 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.957 5.647 -20.811 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.502 6.095 -18.893 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.411 7.217 -19.886 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.954 5.394 -21.497 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.982 4.263 -20.576 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.456 4.630 -18.575 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.430 5.755 -19.501 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.432 2.814 -19.743 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.018 1.993 -21.145 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.879 3.072 -22.248 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.169 5.929 -21.180 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.402 5.283 -22.267 1.00 0.00 H new ATOM 388 N LEU A 24 -6.412 8.156 -22.393 1.00 0.00 N ATOM 389 CA LEU A 24 -6.837 8.612 -23.711 1.00 0.00 C ATOM 390 C LEU A 24 -5.674 8.529 -24.694 1.00 0.00 C ATOM 391 O LEU A 24 -5.831 8.064 -25.819 1.00 0.00 O ATOM 392 CB LEU A 24 -7.354 10.055 -23.622 1.00 0.00 C ATOM 393 CG LEU A 24 -7.791 10.561 -25.005 1.00 0.00 C ATOM 394 CD1 LEU A 24 -8.923 9.681 -25.561 1.00 0.00 C ATOM 395 CD2 LEU A 24 -8.283 12.007 -24.869 1.00 0.00 C ATOM 0 H LEU A 24 -6.480 8.859 -21.657 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.642 7.969 -24.067 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.194 10.104 -22.929 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.573 10.702 -23.222 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.946 10.516 -25.692 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.223 10.051 -26.541 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.573 8.653 -25.652 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.776 9.715 -24.884 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.596 12.378 -25.845 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.127 12.041 -24.180 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.476 12.631 -24.485 1.00 0.00 H new ATOM 407 N LYS A 25 -4.506 8.985 -24.257 1.00 0.00 N ATOM 408 CA LYS A 25 -3.316 8.957 -25.102 1.00 0.00 C ATOM 409 C LYS A 25 -2.839 7.521 -25.305 1.00 0.00 C ATOM 410 O LYS A 25 -2.805 6.730 -24.363 1.00 0.00 O ATOM 411 CB LYS A 25 -2.205 9.795 -24.453 1.00 0.00 C ATOM 412 CG LYS A 25 -0.931 9.783 -25.317 1.00 0.00 C ATOM 413 CD LYS A 25 -1.215 10.394 -26.698 1.00 0.00 C ATOM 414 CE LYS A 25 0.097 10.844 -27.344 1.00 0.00 C ATOM 415 NZ LYS A 25 0.992 9.667 -27.525 1.00 0.00 N1+ ATOM 0 H LYS A 25 -4.357 9.377 -23.327 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.564 9.378 -26.076 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.549 10.821 -24.319 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.980 9.402 -23.461 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.141 10.345 -24.819 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.571 8.761 -25.432 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.712 9.662 -27.335 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.892 11.242 -26.598 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.102 11.314 -28.307 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.585 11.592 -26.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.798 9.933 -28.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.341 9.351 -26.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.463 8.895 -27.977 1.00 0.00 H new ATOM 429 N ASN A 26 -2.464 7.191 -26.539 1.00 0.00 N ATOM 430 CA ASN A 26 -1.984 5.846 -26.843 1.00 0.00 C ATOM 431 C ASN A 26 -3.024 4.795 -26.464 1.00 0.00 C ATOM 432 O ASN A 26 -2.729 3.861 -25.718 1.00 0.00 O ATOM 433 CB ASN A 26 -0.684 5.574 -26.083 1.00 0.00 C ATOM 434 CG ASN A 26 0.018 4.353 -26.669 1.00 0.00 C ATOM 435 OD1 ASN A 26 -0.028 4.129 -27.878 1.00 0.00 O ATOM 436 ND2 ASN A 26 0.669 3.544 -25.879 1.00 0.00 N ATOM 0 H ASN A 26 -2.483 7.828 -27.335 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.803 5.784 -27.916 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.029 6.444 -26.143 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -0.898 5.409 -25.027 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.140 2.725 -26.264 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.707 3.730 -24.877 1.00 0.00 H new ATOM 443 N GLU A 27 -4.241 4.957 -26.975 1.00 0.00 N ATOM 444 CA GLU A 27 -5.313 4.014 -26.670 1.00 0.00 C ATOM 445 C GLU A 27 -4.870 2.587 -26.981 1.00 0.00 C ATOM 446 O GLU A 27 -4.170 2.345 -27.963 1.00 0.00 O ATOM 447 CB GLU A 27 -6.559 4.341 -27.503 1.00 0.00 C ATOM 448 CG GLU A 27 -7.068 5.757 -27.167 1.00 0.00 C ATOM 449 CD GLU A 27 -6.365 6.799 -28.035 1.00 0.00 C ATOM 450 OE1 GLU A 27 -5.414 6.437 -28.710 1.00 0.00 O ATOM 451 OE2 GLU A 27 -6.788 7.943 -28.012 1.00 0.00 O1- ATOM 0 H GLU A 27 -4.508 5.722 -27.595 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.549 4.098 -25.609 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.323 4.274 -28.565 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.341 3.609 -27.303 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.145 5.810 -27.326 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.890 5.973 -26.114 1.00 0.00 H new ATOM 458 N ARG A 28 -5.282 1.649 -26.136 1.00 0.00 N ATOM 459 CA ARG A 28 -4.922 0.250 -26.326 1.00 0.00 C ATOM 460 C ARG A 28 -5.495 -0.282 -27.636 1.00 0.00 C ATOM 461 O ARG A 28 -4.843 -1.049 -28.344 1.00 0.00 O ATOM 462 CB ARG A 28 -5.448 -0.587 -25.158 1.00 0.00 C ATOM 463 CG ARG A 28 -4.662 -0.244 -23.891 1.00 0.00 C ATOM 464 CD ARG A 28 -5.201 -1.066 -22.719 1.00 0.00 C ATOM 465 NE ARG A 28 -4.460 -0.754 -21.501 1.00 0.00 N ATOM 466 CZ ARG A 28 -4.743 -1.356 -20.351 1.00 0.00 C ATOM 467 NH1 ARG A 28 -4.067 -1.057 -19.275 1.00 0.00 N1+ ATOM 468 NH2 ARG A 28 -5.696 -2.244 -20.295 1.00 0.00 N ATOM 0 H ARG A 28 -5.862 1.831 -25.317 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.835 0.177 -26.365 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.509 -0.391 -25.005 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.349 -1.649 -25.384 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.603 -0.453 -24.039 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.749 0.820 -23.673 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.260 -0.854 -22.573 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.117 -2.130 -22.942 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.712 -0.062 -21.533 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.322 -0.362 -19.318 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.284 -1.519 -18.392 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.226 -2.477 -21.135 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.912 -2.705 -19.411 1.00 0.00 H new ATOM 482 N HIS A 29 -6.722 0.127 -27.952 1.00 0.00 N ATOM 483 CA HIS A 29 -7.383 -0.316 -29.181 1.00 0.00 C ATOM 484 C HIS A 29 -7.154 0.691 -30.303 1.00 0.00 C ATOM 485 O HIS A 29 -7.354 1.893 -30.124 1.00 0.00 O ATOM 486 CB HIS A 29 -8.884 -0.472 -28.934 1.00 0.00 C ATOM 487 CG HIS A 29 -9.107 -1.497 -27.856 1.00 0.00 C ATOM 488 ND1 HIS A 29 -8.872 -2.848 -28.060 1.00 0.00 N ATOM 489 CD2 HIS A 29 -9.540 -1.384 -26.557 1.00 0.00 C ATOM 490 CE1 HIS A 29 -9.162 -3.488 -26.912 1.00 0.00 C ATOM 491 NE2 HIS A 29 -9.574 -2.643 -25.964 1.00 0.00 N ATOM 0 H HIS A 29 -7.278 0.761 -27.378 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.959 -1.276 -29.477 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.317 0.484 -28.638 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -9.385 -0.778 -29.852 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -8.540 -3.279 -28.923 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -9.812 -0.459 -26.070 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -9.072 -4.555 -26.774 1.00 0.00 H new ATOM 499 N ASP A 30 -6.730 0.192 -31.462 1.00 0.00 N ATOM 500 CA ASP A 30 -6.470 1.050 -32.617 1.00 0.00 C ATOM 501 C ASP A 30 -7.725 1.206 -33.470 1.00 0.00 C ATOM 502 O ASP A 30 -7.681 1.796 -34.550 1.00 0.00 O ATOM 503 CB ASP A 30 -5.348 0.450 -33.467 1.00 0.00 C ATOM 504 CG ASP A 30 -5.795 -0.883 -34.057 1.00 0.00 C ATOM 505 OD1 ASP A 30 -6.929 -1.264 -33.821 1.00 0.00 O ATOM 506 OD2 ASP A 30 -4.994 -1.505 -34.737 1.00 0.00 O1- ATOM 0 H ASP A 30 -6.559 -0.800 -31.627 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.170 2.033 -32.253 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.079 1.139 -34.267 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.456 0.306 -32.857 1.00 0.00 H new ATOM 511 N HIS A 31 -8.845 0.672 -32.983 1.00 0.00 N ATOM 512 CA HIS A 31 -10.115 0.754 -33.712 1.00 0.00 C ATOM 513 C HIS A 31 -11.045 1.770 -33.057 1.00 0.00 C ATOM 514 O HIS A 31 -11.382 1.655 -31.880 1.00 0.00 O ATOM 515 CB HIS A 31 -10.791 -0.618 -33.727 1.00 0.00 C ATOM 516 CG HIS A 31 -9.892 -1.613 -34.408 1.00 0.00 C ATOM 517 ND1 HIS A 31 -9.658 -1.584 -35.774 1.00 0.00 N ATOM 518 CD2 HIS A 31 -9.163 -2.671 -33.924 1.00 0.00 C ATOM 519 CE1 HIS A 31 -8.819 -2.594 -36.062 1.00 0.00 C ATOM 520 NE2 HIS A 31 -8.486 -3.290 -34.971 1.00 0.00 N ATOM 0 H HIS A 31 -8.901 0.180 -32.091 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.908 1.073 -34.733 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -11.003 -0.942 -32.708 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -11.746 -0.559 -34.248 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.121 -2.976 -32.889 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.458 -2.816 -37.055 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.869 -4.100 -34.917 1.00 0.00 H new ATOM 528 N ASP A 32 -11.456 2.768 -33.835 1.00 0.00 N ATOM 529 CA ASP A 32 -12.349 3.807 -33.331 1.00 0.00 C ATOM 530 C ASP A 32 -13.691 3.215 -32.910 1.00 0.00 C ATOM 531 O ASP A 32 -14.254 3.598 -31.885 1.00 0.00 O ATOM 532 CB ASP A 32 -12.574 4.867 -34.410 1.00 0.00 C ATOM 533 CG ASP A 32 -13.422 6.005 -33.852 1.00 0.00 C ATOM 534 OD1 ASP A 32 -13.919 5.861 -32.748 1.00 0.00 O ATOM 535 OD2 ASP A 32 -13.562 7.005 -34.538 1.00 0.00 O1- ATOM 0 H ASP A 32 -11.186 2.879 -34.812 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.882 4.265 -32.459 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -11.616 5.253 -34.758 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -13.070 4.421 -35.272 1.00 0.00 H new ATOM 540 N GLU A 33 -14.202 2.288 -33.714 1.00 0.00 N ATOM 541 CA GLU A 33 -15.485 1.660 -33.422 1.00 0.00 C ATOM 542 C GLU A 33 -15.438 0.929 -32.084 1.00 0.00 C ATOM 543 O GLU A 33 -16.374 1.013 -31.289 1.00 0.00 O ATOM 544 CB GLU A 33 -15.845 0.673 -34.537 1.00 0.00 C ATOM 545 CG GLU A 33 -17.221 0.056 -34.264 1.00 0.00 C ATOM 546 CD GLU A 33 -17.613 -0.868 -35.412 1.00 0.00 C ATOM 547 OE1 GLU A 33 -16.834 -0.991 -36.342 1.00 0.00 O ATOM 548 OE2 GLU A 33 -18.690 -1.440 -35.343 1.00 0.00 O1- ATOM 0 H GLU A 33 -13.751 1.957 -34.567 1.00 0.00 H new ATOM 0 HA GLU A 33 -16.245 2.439 -33.365 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -15.851 1.185 -35.499 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -15.091 -0.111 -34.598 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -17.200 -0.502 -33.328 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -17.966 0.843 -34.149 1.00 0.00 H new ATOM 555 N GLU A 34 -14.346 0.214 -31.839 1.00 0.00 N ATOM 556 CA GLU A 34 -14.199 -0.524 -30.589 1.00 0.00 C ATOM 557 C GLU A 34 -14.212 0.436 -29.402 1.00 0.00 C ATOM 558 O GLU A 34 -14.846 0.169 -28.381 1.00 0.00 O ATOM 559 CB GLU A 34 -12.890 -1.317 -30.599 1.00 0.00 C ATOM 560 CG GLU A 34 -12.779 -2.148 -29.318 1.00 0.00 C ATOM 561 CD GLU A 34 -11.518 -3.003 -29.359 1.00 0.00 C ATOM 562 OE1 GLU A 34 -10.793 -2.910 -30.337 1.00 0.00 O ATOM 563 OE2 GLU A 34 -11.296 -3.740 -28.414 1.00 0.00 O1- ATOM 0 H GLU A 34 -13.558 0.129 -32.481 1.00 0.00 H new ATOM 0 HA GLU A 34 -15.036 -1.216 -30.493 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.856 -1.970 -31.471 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.042 -0.636 -30.677 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.754 -1.490 -28.449 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.657 -2.785 -29.211 1.00 0.00 H new ATOM 570 N ALA A 35 -13.515 1.557 -29.550 1.00 0.00 N ATOM 571 CA ALA A 35 -13.455 2.556 -28.489 1.00 0.00 C ATOM 572 C ALA A 35 -14.848 3.102 -28.193 1.00 0.00 C ATOM 573 O ALA A 35 -15.205 3.333 -27.038 1.00 0.00 O ATOM 574 CB ALA A 35 -12.533 3.705 -28.904 1.00 0.00 C ATOM 0 H ALA A 35 -12.986 1.796 -30.389 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.061 2.082 -27.590 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.494 4.447 -28.106 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.531 3.318 -29.090 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.917 4.169 -29.812 1.00 0.00 H new ATOM 580 N GLU A 36 -15.631 3.307 -29.248 1.00 0.00 N ATOM 581 CA GLU A 36 -16.985 3.828 -29.100 1.00 0.00 C ATOM 582 C GLU A 36 -17.841 2.875 -28.273 1.00 0.00 C ATOM 583 O GLU A 36 -18.644 3.308 -27.445 1.00 0.00 O ATOM 584 CB GLU A 36 -17.623 4.026 -30.480 1.00 0.00 C ATOM 585 CG GLU A 36 -18.986 4.716 -30.334 1.00 0.00 C ATOM 586 CD GLU A 36 -20.054 3.708 -29.912 1.00 0.00 C ATOM 587 OE1 GLU A 36 -19.904 2.541 -30.232 1.00 0.00 O ATOM 588 OE2 GLU A 36 -21.008 4.121 -29.273 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.352 3.121 -30.211 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.930 4.787 -28.584 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -16.967 4.627 -31.110 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.745 3.063 -30.975 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -18.919 5.514 -29.595 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -19.268 5.180 -31.279 1.00 0.00 H new ATOM 595 N ARG A 37 -17.669 1.578 -28.502 1.00 0.00 N ATOM 596 CA ARG A 37 -18.439 0.576 -27.775 1.00 0.00 C ATOM 597 C ARG A 37 -18.187 0.694 -26.275 1.00 0.00 C ATOM 598 O ARG A 37 -19.122 0.652 -25.476 1.00 0.00 O ATOM 599 CB ARG A 37 -18.052 -0.825 -28.252 1.00 0.00 C ATOM 600 CG ARG A 37 -18.882 -1.870 -27.504 1.00 0.00 C ATOM 601 CD ARG A 37 -18.626 -3.252 -28.106 1.00 0.00 C ATOM 602 NE ARG A 37 -19.357 -4.271 -27.362 1.00 0.00 N ATOM 603 CZ ARG A 37 -19.401 -5.530 -27.785 1.00 0.00 C ATOM 604 NH1 ARG A 37 -20.063 -6.424 -27.102 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -18.782 -5.873 -28.882 1.00 0.00 N ATOM 0 H ARG A 37 -17.008 1.198 -29.180 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.498 0.745 -27.968 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -18.219 -0.914 -29.325 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.990 -0.998 -28.079 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.620 -1.868 -26.446 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -19.942 -1.623 -27.570 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -18.935 -3.264 -29.151 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.559 -3.473 -28.086 1.00 0.00 H new ATOM 0 HE ARG A 37 -19.843 -4.013 -26.503 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -20.546 -6.156 -26.244 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -20.097 -7.391 -27.426 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.264 -5.174 -29.415 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.816 -6.840 -29.206 1.00 0.00 H new ATOM 619 N LYS A 38 -16.922 0.850 -25.897 1.00 0.00 N ATOM 620 CA LYS A 38 -16.569 0.980 -24.488 1.00 0.00 C ATOM 621 C LYS A 38 -17.207 2.230 -23.890 1.00 0.00 C ATOM 622 O LYS A 38 -17.677 2.214 -22.753 1.00 0.00 O ATOM 623 CB LYS A 38 -15.049 1.054 -24.330 1.00 0.00 C ATOM 624 CG LYS A 38 -14.435 -0.311 -24.649 1.00 0.00 C ATOM 625 CD LYS A 38 -12.916 -0.237 -24.485 1.00 0.00 C ATOM 626 CE LYS A 38 -12.309 -1.621 -24.723 1.00 0.00 C ATOM 627 NZ LYS A 38 -12.584 -2.051 -26.122 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.131 0.889 -26.540 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.944 0.104 -23.958 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.640 1.813 -24.997 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.793 1.351 -23.313 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.847 -1.071 -23.985 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.688 -0.606 -25.667 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.498 0.481 -25.190 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.664 0.115 -23.485 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.234 -1.594 -24.544 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.731 -2.340 -24.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.800 -2.643 -26.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.468 -2.598 -26.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.676 -1.213 -26.731 1.00 0.00 H new ATOM 641 N ALA A 39 -17.219 3.309 -24.665 1.00 0.00 N ATOM 642 CA ALA A 39 -17.801 4.565 -24.202 1.00 0.00 C ATOM 643 C ALA A 39 -19.285 4.386 -23.897 1.00 0.00 C ATOM 644 O ALA A 39 -19.799 4.933 -22.922 1.00 0.00 O ATOM 645 CB ALA A 39 -17.625 5.648 -25.268 1.00 0.00 C ATOM 0 H ALA A 39 -16.836 3.341 -25.610 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.287 4.867 -23.290 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.062 6.582 -24.914 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.563 5.796 -25.464 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.124 5.339 -26.186 1.00 0.00 H new ATOM 651 N LEU A 40 -19.971 3.621 -24.742 1.00 0.00 N ATOM 652 CA LEU A 40 -21.396 3.380 -24.553 1.00 0.00 C ATOM 653 C LEU A 40 -21.643 2.688 -23.215 1.00 0.00 C ATOM 654 O LEU A 40 -22.551 3.057 -22.472 1.00 0.00 O ATOM 655 CB LEU A 40 -21.931 2.513 -25.699 1.00 0.00 C ATOM 656 CG LEU A 40 -23.432 2.236 -25.516 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.219 3.556 -25.505 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.917 1.358 -26.677 1.00 0.00 C ATOM 0 H LEU A 40 -19.566 3.161 -25.558 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.919 4.336 -24.552 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.762 3.016 -26.651 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.384 1.571 -25.735 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.594 1.726 -24.567 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.281 3.346 -25.375 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.869 4.181 -24.683 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.066 4.079 -26.449 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -24.981 1.154 -26.559 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.750 1.877 -27.621 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.365 0.418 -26.677 1.00 0.00 H new ATOM 670 N GLU A 41 -20.822 1.688 -22.912 1.00 0.00 N ATOM 671 CA GLU A 41 -20.958 0.958 -21.655 1.00 0.00 C ATOM 672 C GLU A 41 -20.706 1.885 -20.472 1.00 0.00 C ATOM 673 O GLU A 41 -21.385 1.804 -19.449 1.00 0.00 O ATOM 674 CB GLU A 41 -19.979 -0.221 -21.607 1.00 0.00 C ATOM 675 CG GLU A 41 -20.414 -1.309 -22.596 1.00 0.00 C ATOM 676 CD GLU A 41 -21.698 -1.971 -22.109 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.016 -1.815 -20.942 1.00 0.00 O ATOM 678 OE2 GLU A 41 -22.346 -2.623 -22.911 1.00 0.00 O1- ATOM 0 H GLU A 41 -20.063 1.366 -23.512 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.976 0.573 -21.594 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.973 0.121 -21.851 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -19.940 -0.631 -20.598 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -20.571 -0.874 -23.583 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -19.626 -2.055 -22.698 1.00 0.00 H new ATOM 685 N ASP A 42 -19.722 2.766 -20.620 1.00 0.00 N ATOM 686 CA ASP A 42 -19.384 3.707 -19.558 1.00 0.00 C ATOM 687 C ASP A 42 -20.571 4.614 -19.249 1.00 0.00 C ATOM 688 O ASP A 42 -20.875 4.881 -18.087 1.00 0.00 O ATOM 689 CB ASP A 42 -18.185 4.559 -19.977 1.00 0.00 C ATOM 690 CG ASP A 42 -17.774 5.481 -18.835 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.501 5.538 -17.856 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.741 6.117 -18.955 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.148 2.848 -21.459 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.131 3.140 -18.662 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.350 3.915 -20.253 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.438 5.149 -20.858 1.00 0.00 H new ATOM 697 N LYS A 43 -21.240 5.080 -20.298 1.00 0.00 N ATOM 698 CA LYS A 43 -22.397 5.954 -20.126 1.00 0.00 C ATOM 699 C LYS A 43 -23.513 5.228 -19.380 1.00 0.00 C ATOM 700 O LYS A 43 -24.196 5.809 -18.539 1.00 0.00 O ATOM 701 CB LYS A 43 -22.915 6.437 -21.486 1.00 0.00 C ATOM 702 CG LYS A 43 -21.927 7.438 -22.094 1.00 0.00 C ATOM 703 CD LYS A 43 -22.452 7.913 -23.450 1.00 0.00 C ATOM 704 CE LYS A 43 -21.472 8.919 -24.055 1.00 0.00 C ATOM 705 NZ LYS A 43 -21.982 9.375 -25.379 1.00 0.00 N1+ ATOM 0 H LYS A 43 -21.005 4.870 -21.268 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.082 6.817 -19.539 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -23.046 5.588 -22.157 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.893 6.904 -21.368 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -21.796 8.288 -21.425 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.949 6.973 -22.214 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -22.577 7.063 -24.121 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -23.433 8.372 -23.331 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.351 9.772 -23.387 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -20.489 8.462 -24.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -21.316 10.059 -25.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -22.076 8.558 -26.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.911 9.827 -25.256 1.00 0.00 H new ATOM 719 N LEU A 44 -23.696 3.952 -19.696 1.00 0.00 N ATOM 720 CA LEU A 44 -24.734 3.157 -19.050 1.00 0.00 C ATOM 721 C LEU A 44 -24.458 3.035 -17.550 1.00 0.00 C ATOM 722 O LEU A 44 -25.366 3.158 -16.730 1.00 0.00 O ATOM 723 CB LEU A 44 -24.780 1.762 -19.689 1.00 0.00 C ATOM 724 CG LEU A 44 -25.873 0.898 -19.036 1.00 0.00 C ATOM 725 CD1 LEU A 44 -27.254 1.539 -19.247 1.00 0.00 C ATOM 726 CD2 LEU A 44 -25.851 -0.493 -19.676 1.00 0.00 C ATOM 0 H LEU A 44 -23.144 3.448 -20.390 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.696 3.652 -19.185 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -24.972 1.853 -20.758 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -23.811 1.275 -19.580 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.683 0.821 -17.965 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -28.019 0.918 -18.780 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -27.267 2.531 -18.796 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -27.457 1.623 -20.315 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -26.622 -1.115 -19.221 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -26.041 -0.404 -20.746 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -24.875 -0.951 -19.517 1.00 0.00 H new ATOM 738 N ALA A 45 -23.199 2.776 -17.207 1.00 0.00 N ATOM 739 CA ALA A 45 -22.802 2.616 -15.809 1.00 0.00 C ATOM 740 C ALA A 45 -23.038 3.889 -14.994 1.00 0.00 C ATOM 741 O ALA A 45 -23.460 3.821 -13.840 1.00 0.00 O ATOM 742 CB ALA A 45 -21.321 2.236 -15.734 1.00 0.00 C ATOM 0 H ALA A 45 -22.436 2.672 -17.876 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.419 1.826 -15.382 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.028 2.117 -14.691 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.159 1.298 -16.265 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.720 3.021 -16.193 1.00 0.00 H new ATOM 748 N ASP A 46 -22.746 5.046 -15.587 1.00 0.00 N ATOM 749 CA ASP A 46 -22.913 6.326 -14.888 1.00 0.00 C ATOM 750 C ASP A 46 -24.259 6.961 -15.222 1.00 0.00 C ATOM 751 O ASP A 46 -24.441 8.168 -15.064 1.00 0.00 O ATOM 752 CB ASP A 46 -21.778 7.287 -15.264 1.00 0.00 C ATOM 753 CG ASP A 46 -21.847 7.649 -16.743 1.00 0.00 C ATOM 754 OD1 ASP A 46 -22.829 7.305 -17.373 1.00 0.00 O ATOM 755 OD2 ASP A 46 -20.912 8.268 -17.224 1.00 0.00 O1- ATOM 0 H ASP A 46 -22.395 5.127 -16.541 1.00 0.00 H new ATOM 0 HA ASP A 46 -22.880 6.131 -13.816 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -21.845 8.192 -14.660 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -20.816 6.826 -15.042 1.00 0.00 H new ATOM 760 N LYS A 47 -25.199 6.147 -15.692 1.00 0.00 N ATOM 761 CA LYS A 47 -26.520 6.656 -16.050 1.00 0.00 C ATOM 762 C LYS A 47 -27.128 7.421 -14.877 1.00 0.00 C ATOM 763 O LYS A 47 -28.000 8.270 -15.062 1.00 0.00 O ATOM 764 CB LYS A 47 -27.451 5.499 -16.457 1.00 0.00 C ATOM 765 CG LYS A 47 -27.823 4.633 -15.241 1.00 0.00 C ATOM 766 CD LYS A 47 -28.693 3.463 -15.700 1.00 0.00 C ATOM 767 CE LYS A 47 -29.178 2.677 -14.481 1.00 0.00 C ATOM 768 NZ LYS A 47 -28.005 2.112 -13.756 1.00 0.00 N1+ ATOM 0 H LYS A 47 -25.074 5.144 -15.833 1.00 0.00 H new ATOM 0 HA LYS A 47 -26.409 7.333 -16.897 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -28.357 5.900 -16.912 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -26.961 4.882 -17.211 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -26.921 4.261 -14.755 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -28.358 5.232 -14.504 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -29.545 3.832 -16.270 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -28.124 2.811 -16.363 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -29.749 3.328 -13.819 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -29.846 1.875 -14.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -28.324 1.357 -13.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -27.328 1.721 -14.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -27.544 2.863 -13.204 1.00 0.00 H new ATOM 782 N GLN A 48 -26.658 7.116 -13.671 1.00 0.00 N ATOM 783 CA GLN A 48 -27.156 7.783 -12.471 1.00 0.00 C ATOM 784 C GLN A 48 -28.684 7.892 -12.513 1.00 0.00 C ATOM 785 O GLN A 48 -29.343 7.154 -13.245 1.00 0.00 O ATOM 786 CB GLN A 48 -26.532 9.178 -12.360 1.00 0.00 C ATOM 787 CG GLN A 48 -25.044 9.049 -12.024 1.00 0.00 C ATOM 788 CD GLN A 48 -24.372 10.414 -12.118 1.00 0.00 C ATOM 789 OE1 GLN A 48 -24.802 11.267 -12.896 1.00 0.00 O ATOM 790 NE2 GLN A 48 -23.335 10.675 -11.369 1.00 0.00 N ATOM 0 H GLN A 48 -25.937 6.415 -13.498 1.00 0.00 H new ATOM 0 HA GLN A 48 -26.876 7.193 -11.598 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -26.658 9.720 -13.298 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -27.041 9.755 -11.588 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -24.923 8.642 -11.020 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -24.566 8.350 -12.711 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -22.980 9.968 -10.725 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -22.880 11.586 -11.428 1.00 0.00 H new ATOM 799 N GLU A 49 -29.244 8.814 -11.729 1.00 0.00 N ATOM 800 CA GLU A 49 -30.690 9.001 -11.695 1.00 0.00 C ATOM 801 C GLU A 49 -31.204 9.458 -13.059 1.00 0.00 C ATOM 802 O GLU A 49 -32.271 9.032 -13.504 1.00 0.00 O ATOM 803 CB GLU A 49 -31.057 10.033 -10.621 1.00 0.00 C ATOM 804 CG GLU A 49 -32.580 10.073 -10.418 1.00 0.00 C ATOM 805 CD GLU A 49 -33.247 10.915 -11.504 1.00 0.00 C ATOM 806 OE1 GLU A 49 -32.611 11.836 -11.990 1.00 0.00 O ATOM 807 OE2 GLU A 49 -34.386 10.628 -11.830 1.00 0.00 O1- ATOM 0 H GLU A 49 -28.721 9.437 -11.114 1.00 0.00 H new ATOM 0 HA GLU A 49 -31.160 8.048 -11.451 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -30.565 9.781 -9.682 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -30.697 11.019 -10.916 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -32.981 9.060 -10.438 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -32.810 10.487 -9.437 1.00 0.00 H new ATOM 814 N HIS A 50 -30.439 10.330 -13.718 1.00 0.00 N ATOM 815 CA HIS A 50 -30.826 10.847 -15.033 1.00 0.00 C ATOM 816 C HIS A 50 -29.576 11.215 -15.857 1.00 0.00 C ATOM 817 O HIS A 50 -28.471 11.246 -15.316 1.00 0.00 O ATOM 818 CB HIS A 50 -31.740 12.063 -14.851 1.00 0.00 C ATOM 819 CG HIS A 50 -31.031 13.117 -14.045 1.00 0.00 C ATOM 820 ND1 HIS A 50 -30.576 12.878 -12.758 1.00 0.00 N ATOM 821 CD2 HIS A 50 -30.726 14.427 -14.313 1.00 0.00 C ATOM 822 CE1 HIS A 50 -30.025 14.019 -12.303 1.00 0.00 C ATOM 823 NE2 HIS A 50 -30.091 14.995 -13.211 1.00 0.00 N ATOM 0 H HIS A 50 -29.553 10.692 -13.366 1.00 0.00 H new ATOM 0 HA HIS A 50 -31.369 10.076 -15.580 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -32.023 12.465 -15.824 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -32.660 11.766 -14.348 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -30.945 14.940 -15.238 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -29.584 14.131 -11.324 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -29.750 15.952 -13.118 1.00 0.00 H new ATOM 831 N LEU A 51 -29.739 11.474 -17.170 1.00 0.00 N ATOM 832 CA LEU A 51 -28.598 11.808 -18.034 1.00 0.00 C ATOM 833 C LEU A 51 -28.540 13.310 -18.298 1.00 0.00 C ATOM 834 O LEU A 51 -27.473 13.863 -18.560 1.00 0.00 O ATOM 835 CB LEU A 51 -28.746 11.069 -19.375 1.00 0.00 C ATOM 836 CG LEU A 51 -28.217 9.628 -19.275 1.00 0.00 C ATOM 837 CD1 LEU A 51 -26.679 9.608 -19.187 1.00 0.00 C ATOM 838 CD2 LEU A 51 -28.816 8.932 -18.046 1.00 0.00 C ATOM 0 H LEU A 51 -30.640 11.458 -17.647 1.00 0.00 H new ATOM 0 HA LEU A 51 -27.680 11.504 -17.531 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -29.795 11.055 -19.672 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -28.202 11.606 -20.152 1.00 0.00 H new ATOM 0 HG LEU A 51 -28.517 9.094 -20.176 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -26.332 8.577 -19.117 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -26.257 10.073 -20.078 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -26.358 10.160 -18.303 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -28.436 7.912 -17.984 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -28.536 9.479 -17.146 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -29.902 8.909 -18.134 1.00 0.00 H new ATOM 850 N ASP A 52 -29.694 13.952 -18.244 1.00 0.00 N ATOM 851 CA ASP A 52 -29.768 15.387 -18.498 1.00 0.00 C ATOM 852 C ASP A 52 -28.871 16.153 -17.530 1.00 0.00 C ATOM 853 O ASP A 52 -28.215 17.119 -17.913 1.00 0.00 O ATOM 854 CB ASP A 52 -31.213 15.871 -18.362 1.00 0.00 C ATOM 855 CG ASP A 52 -31.303 17.349 -18.726 1.00 0.00 C ATOM 856 OD1 ASP A 52 -30.262 17.958 -18.911 1.00 0.00 O ATOM 857 OD2 ASP A 52 -32.410 17.851 -18.817 1.00 0.00 O1- ATOM 0 H ASP A 52 -30.588 13.510 -18.029 1.00 0.00 H new ATOM 0 HA ASP A 52 -29.422 15.574 -19.514 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -31.864 15.287 -19.013 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -31.562 15.717 -17.341 1.00 0.00 H new ATOM 862 N GLY A 53 -28.842 15.716 -16.278 1.00 0.00 N ATOM 863 CA GLY A 53 -28.014 16.373 -15.272 1.00 0.00 C ATOM 864 C GLY A 53 -26.534 16.309 -15.653 1.00 0.00 C ATOM 865 O GLY A 53 -25.787 17.260 -15.427 1.00 0.00 O ATOM 0 H GLY A 53 -29.376 14.917 -15.936 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -28.321 17.413 -15.166 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -28.165 15.896 -14.304 1.00 0.00 H new ATOM 869 N ALA A 54 -26.109 15.178 -16.224 1.00 0.00 N ATOM 870 CA ALA A 54 -24.714 15.007 -16.618 1.00 0.00 C ATOM 871 C ALA A 54 -24.416 15.733 -17.929 1.00 0.00 C ATOM 872 O ALA A 54 -23.278 15.737 -18.397 1.00 0.00 O ATOM 873 CB ALA A 54 -24.399 13.518 -16.776 1.00 0.00 C ATOM 0 H ALA A 54 -26.707 14.376 -16.421 1.00 0.00 H new ATOM 0 HA ALA A 54 -24.087 15.437 -15.837 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -23.357 13.396 -17.070 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -24.571 13.007 -15.829 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -25.045 13.089 -17.542 1.00 0.00 H new ATOM 879 N LEU A 55 -25.441 16.336 -18.519 1.00 0.00 N ATOM 880 CA LEU A 55 -25.265 17.052 -19.781 1.00 0.00 C ATOM 881 C LEU A 55 -24.260 18.186 -19.612 1.00 0.00 C ATOM 882 O LEU A 55 -23.400 18.398 -20.468 1.00 0.00 O ATOM 883 CB LEU A 55 -26.611 17.618 -20.253 1.00 0.00 C ATOM 884 CG LEU A 55 -26.448 18.368 -21.586 1.00 0.00 C ATOM 885 CD1 LEU A 55 -25.926 17.415 -22.676 1.00 0.00 C ATOM 886 CD2 LEU A 55 -27.813 18.927 -22.004 1.00 0.00 C ATOM 0 H LEU A 55 -26.392 16.345 -18.151 1.00 0.00 H new ATOM 0 HA LEU A 55 -24.886 16.354 -20.528 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -27.330 16.808 -20.372 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -27.013 18.293 -19.497 1.00 0.00 H new ATOM 0 HG LEU A 55 -25.730 19.179 -21.461 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -25.816 17.960 -23.613 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -24.959 17.012 -22.375 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -26.633 16.597 -22.813 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -27.713 19.462 -22.948 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -28.521 18.107 -22.125 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -28.177 19.610 -21.237 1.00 0.00 H new ATOM 898 N ARG A 56 -24.372 18.916 -18.507 1.00 0.00 N ATOM 899 CA ARG A 56 -23.467 20.028 -18.244 1.00 0.00 C ATOM 900 C ARG A 56 -22.025 19.537 -18.160 1.00 0.00 C ATOM 901 O ARG A 56 -21.084 20.313 -18.321 1.00 0.00 O ATOM 902 CB ARG A 56 -23.859 20.732 -16.938 1.00 0.00 C ATOM 903 CG ARG A 56 -23.612 19.803 -15.743 1.00 0.00 C ATOM 904 CD ARG A 56 -24.117 20.473 -14.464 1.00 0.00 C ATOM 905 NE ARG A 56 -23.851 19.620 -13.312 1.00 0.00 N ATOM 906 CZ ARG A 56 -24.230 19.975 -12.088 1.00 0.00 C ATOM 907 NH1 ARG A 56 -23.975 19.197 -11.072 1.00 0.00 N1+ ATOM 908 NH2 ARG A 56 -24.856 21.105 -11.904 1.00 0.00 N ATOM 0 H ARG A 56 -25.075 18.759 -17.785 1.00 0.00 H new ATOM 0 HA ARG A 56 -23.545 20.738 -19.067 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -23.280 21.648 -16.822 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -24.909 21.021 -16.973 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -24.124 18.853 -15.895 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -22.548 19.581 -15.655 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -23.628 21.438 -14.332 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -25.187 20.666 -14.544 1.00 0.00 H new ATOM 0 HE ARG A 56 -23.365 18.734 -13.448 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -23.484 18.315 -11.216 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -24.267 19.471 -10.134 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -25.054 21.714 -12.698 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -25.148 21.380 -10.966 1.00 0.00 H new ATOM 922 N TYR A 57 -21.860 18.240 -17.906 1.00 0.00 N ATOM 923 CA TYR A 57 -20.527 17.652 -17.802 1.00 0.00 C ATOM 924 C TYR A 57 -20.571 16.170 -18.167 1.00 0.00 C ATOM 925 O TYR A 57 -21.063 15.396 -17.361 1.00 0.00 O ATOM 926 CB TYR A 57 -19.999 17.812 -16.374 1.00 0.00 C ATOM 927 CG TYR A 57 -18.660 17.124 -16.248 1.00 0.00 C ATOM 928 CD1 TYR A 57 -17.504 17.749 -16.735 1.00 0.00 C ATOM 929 CD2 TYR A 57 -18.573 15.862 -15.647 1.00 0.00 C ATOM 930 CE1 TYR A 57 -16.264 17.111 -16.618 1.00 0.00 C ATOM 931 CE2 TYR A 57 -17.331 15.226 -15.532 1.00 0.00 C ATOM 932 CZ TYR A 57 -16.177 15.850 -16.018 1.00 0.00 C ATOM 933 OH TYR A 57 -14.952 15.223 -15.904 1.00 0.00 O ATOM 934 OXT TYR A 57 -20.113 15.832 -19.246 1.00 0.00 O ATOM 0 H TYR A 57 -22.627 17.581 -17.769 1.00 0.00 H new ATOM 0 HA TYR A 57 -19.863 18.168 -18.495 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -19.900 18.869 -16.128 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -20.707 17.385 -15.664 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -17.570 18.722 -17.200 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -19.464 15.380 -15.272 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -15.373 17.593 -16.992 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -17.264 14.253 -15.068 1.00 0.00 H new ATOM 0 HH TYR A 57 -14.236 15.872 -16.064 1.00 0.00 H new TER 944 TYR A 57