USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 492 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 NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 57 ASN : amide:sc= -1.45 K(o=-2.4,f=-3.5!) USER MOD Set 1.2: A 58 THR OG1 : rot -82:sc= -0.91 USER MOD Set 2.1: A 30 GLN : amide:sc= -2.34 K(o=-8.1,f=-12!) USER MOD Set 2.2: A 31 ASN :FLIP amide:sc= -5.74! C(o=-13!,f=-8.1!) 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 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 7:sc= 1.17 USER MOD Single : A 22 MET CE :methyl -160:sc= -0.0727 (180deg=-0.52) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 123:sc= 1.5 USER MOD Single : A 46 SER OG : rot 180:sc= -0.104 USER MOD Single : A 47 GLN : amide:sc= -0.978 K(o=-0.98,f=-4.6!) USER MOD Single : A 52 SER OG : rot 150:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -156:sc= -0.103 (180deg=-0.507) USER MOD Single : A 55 ASN : amide:sc= -0.08 X(o=-0.08,f=-0.08) USER MOD Single : A 61 THR OG1 : rot 150:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -3.52! C(o=-3.5!,f=-3.6!) USER MOD Single : A 68 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.027) USER MOD Single : A 69 LYS NZ :NH3+ 150:sc= -0.0497 (180deg=-0.582) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.986 -24.611 -15.444 1.00 0.00 N ATOM 2 CA GLY A 1 -29.559 -25.219 -14.197 1.00 0.00 C ATOM 3 C GLY A 1 -29.622 -26.733 -14.238 1.00 0.00 C ATOM 4 O GLY A 1 -30.683 -27.323 -14.029 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.924 -23.576 -15.364 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.371 -24.936 -16.217 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.969 -24.885 -15.645 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.538 -24.907 -13.975 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.188 -24.854 -13.385 1.00 0.00 H new ATOM 8 N SER A 2 -28.485 -27.364 -14.510 1.00 0.00 N ATOM 9 CA SER A 2 -28.416 -28.819 -14.584 1.00 0.00 C ATOM 10 C SER A 2 -27.658 -29.388 -13.389 1.00 0.00 C ATOM 11 O SER A 2 -26.600 -28.883 -13.013 1.00 0.00 O ATOM 12 CB SER A 2 -27.740 -29.254 -15.886 1.00 0.00 C ATOM 13 OG SER A 2 -28.472 -28.807 -17.014 1.00 0.00 O ATOM 0 H SER A 2 -27.598 -26.891 -14.683 1.00 0.00 H new ATOM 0 HA SER A 2 -29.434 -29.208 -14.565 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.727 -28.855 -15.924 1.00 0.00 H new ATOM 0 HB3 SER A 2 -27.656 -30.340 -15.910 1.00 0.00 H new ATOM 0 HG SER A 2 -28.019 -29.096 -17.834 1.00 0.00 H new ATOM 19 N SER A 3 -28.206 -30.445 -12.797 1.00 0.00 N ATOM 20 CA SER A 3 -27.584 -31.082 -11.642 1.00 0.00 C ATOM 21 C SER A 3 -26.259 -31.732 -12.028 1.00 0.00 C ATOM 22 O SER A 3 -26.206 -32.580 -12.918 1.00 0.00 O ATOM 23 CB SER A 3 -28.524 -32.130 -11.044 1.00 0.00 C ATOM 24 OG SER A 3 -29.731 -31.537 -10.597 1.00 0.00 O ATOM 0 H SER A 3 -29.079 -30.878 -13.098 1.00 0.00 H new ATOM 0 HA SER A 3 -27.387 -30.312 -10.896 1.00 0.00 H new ATOM 0 HB2 SER A 3 -28.745 -32.893 -11.790 1.00 0.00 H new ATOM 0 HB3 SER A 3 -28.031 -32.632 -10.211 1.00 0.00 H new ATOM 0 HG SER A 3 -30.315 -32.228 -10.221 1.00 0.00 H new ATOM 30 N GLY A 4 -25.188 -31.327 -11.351 1.00 0.00 N ATOM 31 CA GLY A 4 -23.877 -31.879 -11.637 1.00 0.00 C ATOM 32 C GLY A 4 -22.891 -30.823 -12.097 1.00 0.00 C ATOM 33 O GLY A 4 -22.173 -31.020 -13.077 1.00 0.00 O ATOM 0 H GLY A 4 -25.206 -30.627 -10.610 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.490 -32.369 -10.744 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -23.969 -32.646 -12.406 1.00 0.00 H new ATOM 37 N SER A 5 -22.857 -29.699 -11.389 1.00 0.00 N ATOM 38 CA SER A 5 -21.956 -28.605 -11.734 1.00 0.00 C ATOM 39 C SER A 5 -21.357 -27.979 -10.478 1.00 0.00 C ATOM 40 O SER A 5 -22.009 -27.905 -9.437 1.00 0.00 O ATOM 41 CB SER A 5 -22.698 -27.541 -12.545 1.00 0.00 C ATOM 42 OG SER A 5 -23.515 -26.740 -11.708 1.00 0.00 O ATOM 0 H SER A 5 -23.443 -29.522 -10.573 1.00 0.00 H new ATOM 0 HA SER A 5 -21.145 -29.011 -12.339 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.979 -26.910 -13.068 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.313 -28.022 -13.306 1.00 0.00 H new ATOM 0 HG SER A 5 -23.977 -26.067 -12.250 1.00 0.00 H new ATOM 48 N SER A 6 -20.111 -27.528 -10.586 1.00 0.00 N ATOM 49 CA SER A 6 -19.421 -26.911 -9.459 1.00 0.00 C ATOM 50 C SER A 6 -18.479 -25.810 -9.936 1.00 0.00 C ATOM 51 O SER A 6 -17.945 -25.871 -11.043 1.00 0.00 O ATOM 52 CB SER A 6 -18.637 -27.965 -8.675 1.00 0.00 C ATOM 53 OG SER A 6 -17.540 -28.450 -9.428 1.00 0.00 O ATOM 0 H SER A 6 -19.559 -27.578 -11.442 1.00 0.00 H new ATOM 0 HA SER A 6 -20.171 -26.466 -8.805 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.278 -27.535 -7.740 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.296 -28.793 -8.413 1.00 0.00 H new ATOM 0 HG SER A 6 -17.055 -29.121 -8.904 1.00 0.00 H new ATOM 59 N GLY A 7 -18.279 -24.804 -9.091 1.00 0.00 N ATOM 60 CA GLY A 7 -17.401 -23.703 -9.443 1.00 0.00 C ATOM 61 C GLY A 7 -15.940 -24.105 -9.446 1.00 0.00 C ATOM 62 O GLY A 7 -15.579 -25.171 -8.946 1.00 0.00 O ATOM 0 H GLY A 7 -18.709 -24.731 -8.169 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.673 -23.326 -10.429 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.548 -22.885 -8.738 1.00 0.00 H new ATOM 66 N THR A 8 -15.094 -23.251 -10.014 1.00 0.00 N ATOM 67 CA THR A 8 -13.664 -23.523 -10.083 1.00 0.00 C ATOM 68 C THR A 8 -13.004 -23.350 -8.720 1.00 0.00 C ATOM 69 O THR A 8 -13.490 -22.599 -7.876 1.00 0.00 O ATOM 70 CB THR A 8 -12.965 -22.601 -11.100 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.592 -22.983 -11.245 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.048 -21.148 -10.659 1.00 0.00 C ATOM 0 H THR A 8 -15.375 -22.365 -10.433 1.00 0.00 H new ATOM 0 HA THR A 8 -13.555 -24.558 -10.407 1.00 0.00 H new ATOM 0 HB THR A 8 -13.473 -22.703 -12.059 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.155 -22.393 -11.894 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.548 -20.516 -11.393 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.094 -20.852 -10.578 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.562 -21.034 -9.690 1.00 0.00 H new ATOM 80 N GLY A 9 -11.893 -24.050 -8.512 1.00 0.00 N ATOM 81 CA GLY A 9 -11.184 -23.959 -7.249 1.00 0.00 C ATOM 82 C GLY A 9 -10.583 -22.586 -7.020 1.00 0.00 C ATOM 83 O GLY A 9 -9.377 -22.393 -7.185 1.00 0.00 O ATOM 0 H GLY A 9 -11.471 -24.679 -9.196 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.868 -24.193 -6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.392 -24.708 -7.225 1.00 0.00 H new ATOM 87 N LEU A 10 -11.423 -21.630 -6.639 1.00 0.00 N ATOM 88 CA LEU A 10 -10.968 -20.267 -6.388 1.00 0.00 C ATOM 89 C LEU A 10 -9.749 -20.260 -5.471 1.00 0.00 C ATOM 90 O LEU A 10 -9.571 -21.162 -4.652 1.00 0.00 O ATOM 91 CB LEU A 10 -12.094 -19.440 -5.765 1.00 0.00 C ATOM 92 CG LEU A 10 -13.127 -18.872 -6.739 1.00 0.00 C ATOM 93 CD1 LEU A 10 -14.303 -18.275 -5.981 1.00 0.00 C ATOM 94 CD2 LEU A 10 -12.490 -17.830 -7.645 1.00 0.00 C ATOM 0 H LEU A 10 -12.423 -21.774 -6.497 1.00 0.00 H new ATOM 0 HA LEU A 10 -10.684 -19.823 -7.342 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -12.614 -20.062 -5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.648 -18.611 -5.216 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.498 -19.687 -7.361 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.028 -17.876 -6.690 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.776 -19.048 -5.375 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -13.949 -17.473 -5.334 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.240 -17.437 -8.331 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.091 -17.016 -7.039 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -11.682 -18.289 -8.215 1.00 0.00 H new ATOM 106 N ARG A 11 -8.914 -19.236 -5.614 1.00 0.00 N ATOM 107 CA ARG A 11 -7.712 -19.111 -4.798 1.00 0.00 C ATOM 108 C ARG A 11 -7.322 -17.646 -4.626 1.00 0.00 C ATOM 109 O ARG A 11 -7.294 -16.870 -5.581 1.00 0.00 O ATOM 110 CB ARG A 11 -6.556 -19.887 -5.432 1.00 0.00 C ATOM 111 CG ARG A 11 -5.562 -20.434 -4.421 1.00 0.00 C ATOM 112 CD ARG A 11 -4.914 -21.718 -4.915 1.00 0.00 C ATOM 113 NE ARG A 11 -4.409 -22.535 -3.815 1.00 0.00 N ATOM 114 CZ ARG A 11 -4.180 -23.840 -3.913 1.00 0.00 C ATOM 115 NH1 ARG A 11 -4.410 -24.472 -5.055 1.00 0.00 N ATOM 116 NH2 ARG A 11 -3.720 -24.515 -2.867 1.00 0.00 N ATOM 0 H ARG A 11 -9.048 -18.481 -6.287 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.925 -19.530 -3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.961 -20.714 -6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.030 -19.234 -6.129 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.792 -19.688 -4.226 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.070 -20.622 -3.475 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.640 -22.293 -5.490 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.094 -21.474 -5.591 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.222 -22.079 -2.922 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.764 -23.956 -5.861 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.233 -25.474 -5.128 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.542 -24.032 -1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.545 -25.517 -2.944 1.00 0.00 H new ATOM 130 N PRO A 12 -7.013 -17.258 -3.379 1.00 0.00 N ATOM 131 CA PRO A 12 -6.618 -15.885 -3.053 1.00 0.00 C ATOM 132 C PRO A 12 -5.244 -15.529 -3.609 1.00 0.00 C ATOM 133 O PRO A 12 -4.233 -16.102 -3.206 1.00 0.00 O ATOM 134 CB PRO A 12 -6.594 -15.877 -1.522 1.00 0.00 C ATOM 135 CG PRO A 12 -6.350 -17.296 -1.140 1.00 0.00 C ATOM 136 CD PRO A 12 -7.025 -18.131 -2.193 1.00 0.00 C ATOM 0 HA PRO A 12 -7.298 -15.152 -3.486 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.809 -15.224 -1.142 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.537 -15.513 -1.113 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.282 -17.510 -1.097 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.758 -17.510 -0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.487 -19.062 -2.374 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.040 -18.401 -1.902 1.00 0.00 H new ATOM 144 N SER A 13 -5.215 -14.578 -4.538 1.00 0.00 N ATOM 145 CA SER A 13 -3.964 -14.147 -5.152 1.00 0.00 C ATOM 146 C SER A 13 -3.173 -13.253 -4.203 1.00 0.00 C ATOM 147 O SER A 13 -2.816 -12.127 -4.545 1.00 0.00 O ATOM 148 CB SER A 13 -4.243 -13.403 -6.459 1.00 0.00 C ATOM 149 OG SER A 13 -4.383 -14.306 -7.541 1.00 0.00 O ATOM 0 H SER A 13 -6.043 -14.092 -4.882 1.00 0.00 H new ATOM 0 HA SER A 13 -3.369 -15.034 -5.368 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.152 -12.810 -6.356 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.430 -12.707 -6.665 1.00 0.00 H new ATOM 0 HG SER A 13 -4.562 -13.805 -8.364 1.00 0.00 H new ATOM 155 N GLY A 14 -2.901 -13.764 -3.006 1.00 0.00 N ATOM 156 CA GLY A 14 -2.154 -13.000 -2.024 1.00 0.00 C ATOM 157 C GLY A 14 -3.055 -12.294 -1.031 1.00 0.00 C ATOM 158 O GLY A 14 -3.571 -11.211 -1.309 1.00 0.00 O ATOM 0 H GLY A 14 -3.185 -14.694 -2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.479 -13.666 -1.487 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.535 -12.263 -2.536 1.00 0.00 H new ATOM 162 N THR A 15 -3.247 -12.908 0.132 1.00 0.00 N ATOM 163 CA THR A 15 -4.095 -12.333 1.169 1.00 0.00 C ATOM 164 C THR A 15 -3.549 -10.990 1.643 1.00 0.00 C ATOM 165 O THR A 15 -2.337 -10.802 1.744 1.00 0.00 O ATOM 166 CB THR A 15 -4.222 -13.278 2.379 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.797 -12.579 3.488 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.863 -13.837 2.774 1.00 0.00 C ATOM 0 H THR A 15 -2.827 -13.804 0.380 1.00 0.00 H new ATOM 0 HA THR A 15 -5.080 -12.187 0.727 1.00 0.00 H new ATOM 0 HB THR A 15 -4.870 -14.108 2.098 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.876 -13.187 4.253 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.978 -14.501 3.630 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.441 -14.393 1.937 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.195 -13.017 3.038 1.00 0.00 H new ATOM 176 N VAL A 16 -4.453 -10.059 1.933 1.00 0.00 N ATOM 177 CA VAL A 16 -4.062 -8.734 2.398 1.00 0.00 C ATOM 178 C VAL A 16 -4.400 -8.547 3.873 1.00 0.00 C ATOM 179 O VAL A 16 -5.147 -9.335 4.454 1.00 0.00 O ATOM 180 CB VAL A 16 -4.752 -7.626 1.581 1.00 0.00 C ATOM 181 CG1 VAL A 16 -4.494 -7.820 0.094 1.00 0.00 C ATOM 182 CG2 VAL A 16 -6.245 -7.601 1.872 1.00 0.00 C ATOM 0 H VAL A 16 -5.460 -10.198 1.854 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.983 -8.657 2.263 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.331 -6.665 1.877 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.989 -7.028 -0.468 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.421 -7.784 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.886 -8.787 -0.220 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.717 -6.812 1.286 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.684 -8.563 1.606 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.406 -7.410 2.933 1.00 0.00 H new ATOM 192 N SER A 17 -3.845 -7.500 4.474 1.00 0.00 N ATOM 193 CA SER A 17 -4.084 -7.211 5.883 1.00 0.00 C ATOM 194 C SER A 17 -3.554 -5.829 6.252 1.00 0.00 C ATOM 195 O SER A 17 -2.344 -5.623 6.358 1.00 0.00 O ATOM 196 CB SER A 17 -3.425 -8.275 6.763 1.00 0.00 C ATOM 197 OG SER A 17 -4.169 -9.480 6.750 1.00 0.00 O ATOM 0 H SER A 17 -3.226 -6.837 4.007 1.00 0.00 H new ATOM 0 HA SER A 17 -5.160 -7.225 6.054 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.411 -8.466 6.411 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.343 -7.906 7.785 1.00 0.00 H new ATOM 0 HG SER A 17 -4.891 -9.412 6.091 1.00 0.00 H new ATOM 203 N CYS A 18 -4.467 -4.884 6.447 1.00 0.00 N ATOM 204 CA CYS A 18 -4.094 -3.521 6.804 1.00 0.00 C ATOM 205 C CYS A 18 -4.077 -3.341 8.319 1.00 0.00 C ATOM 206 O CYS A 18 -5.090 -3.502 9.000 1.00 0.00 O ATOM 207 CB CYS A 18 -5.065 -2.522 6.172 1.00 0.00 C ATOM 208 SG CYS A 18 -4.821 -0.801 6.718 1.00 0.00 S ATOM 0 H CYS A 18 -5.472 -5.038 6.364 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.090 -3.334 6.422 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.961 -2.566 5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.085 -2.825 6.407 1.00 0.00 H new ATOM 213 N PRO A 19 -2.899 -2.998 8.861 1.00 0.00 N ATOM 214 CA PRO A 19 -2.721 -2.787 10.301 1.00 0.00 C ATOM 215 C PRO A 19 -3.425 -1.528 10.794 1.00 0.00 C ATOM 216 O PRO A 19 -3.636 -1.353 11.995 1.00 0.00 O ATOM 217 CB PRO A 19 -1.205 -2.646 10.454 1.00 0.00 C ATOM 218 CG PRO A 19 -0.733 -2.165 9.126 1.00 0.00 C ATOM 219 CD PRO A 19 -1.650 -2.789 8.110 1.00 0.00 C ATOM 0 HA PRO A 19 -3.149 -3.600 10.888 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.951 -1.939 11.244 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.744 -3.598 10.717 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.770 -1.077 9.069 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.302 -2.458 8.950 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.802 -2.135 7.251 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.248 -3.728 7.729 1.00 0.00 H new ATOM 227 N ILE A 20 -3.788 -0.654 9.861 1.00 0.00 N ATOM 228 CA ILE A 20 -4.470 0.588 10.201 1.00 0.00 C ATOM 229 C ILE A 20 -5.930 0.333 10.560 1.00 0.00 C ATOM 230 O ILE A 20 -6.344 0.535 11.702 1.00 0.00 O ATOM 231 CB ILE A 20 -4.407 1.601 9.043 1.00 0.00 C ATOM 232 CG1 ILE A 20 -2.988 1.673 8.475 1.00 0.00 C ATOM 233 CG2 ILE A 20 -4.865 2.973 9.514 1.00 0.00 C ATOM 234 CD1 ILE A 20 -1.995 2.327 9.411 1.00 0.00 C ATOM 0 H ILE A 20 -3.621 -0.784 8.863 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.953 1.005 11.065 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.078 1.267 8.252 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.646 0.664 8.243 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.009 2.226 7.536 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.815 3.678 8.684 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.892 2.910 9.875 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.217 3.316 10.321 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.011 2.344 8.943 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.313 3.348 9.623 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.945 1.761 10.341 1.00 0.00 H new ATOM 246 N CYS A 21 -6.705 -0.113 9.578 1.00 0.00 N ATOM 247 CA CYS A 21 -8.119 -0.398 9.789 1.00 0.00 C ATOM 248 C CYS A 21 -8.329 -1.861 10.169 1.00 0.00 C ATOM 249 O CYS A 21 -9.259 -2.195 10.902 1.00 0.00 O ATOM 250 CB CYS A 21 -8.921 -0.067 8.528 1.00 0.00 C ATOM 251 SG CYS A 21 -8.535 -1.131 7.101 1.00 0.00 S ATOM 0 H CYS A 21 -6.378 -0.285 8.627 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.471 0.226 10.610 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.984 -0.152 8.754 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.735 0.972 8.254 1.00 0.00 H new ATOM 256 N MET A 22 -7.457 -2.728 9.664 1.00 0.00 N ATOM 257 CA MET A 22 -7.546 -4.155 9.952 1.00 0.00 C ATOM 258 C MET A 22 -8.984 -4.648 9.823 1.00 0.00 C ATOM 259 O MET A 22 -9.454 -5.440 10.639 1.00 0.00 O ATOM 260 CB MET A 22 -7.019 -4.447 11.358 1.00 0.00 C ATOM 261 CG MET A 22 -7.761 -3.699 12.453 1.00 0.00 C ATOM 262 SD MET A 22 -7.192 -4.141 14.106 1.00 0.00 S ATOM 263 CE MET A 22 -7.752 -5.839 14.213 1.00 0.00 C ATOM 0 H MET A 22 -6.682 -2.468 9.054 1.00 0.00 H new ATOM 0 HA MET A 22 -6.932 -4.686 9.224 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.090 -5.518 11.549 1.00 0.00 H new ATOM 0 HB3 MET A 22 -5.962 -4.185 11.403 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.635 -2.627 12.304 1.00 0.00 H new ATOM 0 HG3 MET A 22 -8.828 -3.909 12.372 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.803 -6.140 15.259 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.740 -5.925 13.762 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.053 -6.487 13.683 1.00 0.00 H new ATOM 273 N ASP A 23 -9.676 -4.173 8.793 1.00 0.00 N ATOM 274 CA ASP A 23 -11.060 -4.566 8.557 1.00 0.00 C ATOM 275 C ASP A 23 -11.128 -5.866 7.761 1.00 0.00 C ATOM 276 O ASP A 23 -11.546 -6.901 8.279 1.00 0.00 O ATOM 277 CB ASP A 23 -11.807 -3.459 7.812 1.00 0.00 C ATOM 278 CG ASP A 23 -12.457 -2.464 8.753 1.00 0.00 C ATOM 279 OD1 ASP A 23 -11.878 -2.198 9.827 1.00 0.00 O ATOM 280 OD2 ASP A 23 -13.546 -1.953 8.417 1.00 0.00 O ATOM 0 H ASP A 23 -9.301 -3.516 8.109 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.535 -4.728 9.524 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.113 -2.934 7.156 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.571 -3.905 7.175 1.00 0.00 H new ATOM 285 N GLY A 24 -10.715 -5.805 6.499 1.00 0.00 N ATOM 286 CA GLY A 24 -10.738 -6.983 5.652 1.00 0.00 C ATOM 287 C GLY A 24 -10.980 -6.645 4.195 1.00 0.00 C ATOM 288 O GLY A 24 -11.914 -5.913 3.867 1.00 0.00 O ATOM 0 H GLY A 24 -10.365 -4.960 6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.790 -7.513 5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.518 -7.661 5.999 1.00 0.00 H new ATOM 292 N TYR A 25 -10.136 -7.177 3.318 1.00 0.00 N ATOM 293 CA TYR A 25 -10.260 -6.924 1.887 1.00 0.00 C ATOM 294 C TYR A 25 -11.726 -6.800 1.481 1.00 0.00 C ATOM 295 O TYR A 25 -12.094 -5.919 0.705 1.00 0.00 O ATOM 296 CB TYR A 25 -9.591 -8.046 1.090 1.00 0.00 C ATOM 297 CG TYR A 25 -9.733 -7.891 -0.407 1.00 0.00 C ATOM 298 CD1 TYR A 25 -8.910 -7.025 -1.117 1.00 0.00 C ATOM 299 CD2 TYR A 25 -10.690 -8.610 -1.113 1.00 0.00 C ATOM 300 CE1 TYR A 25 -9.036 -6.880 -2.485 1.00 0.00 C ATOM 301 CE2 TYR A 25 -10.822 -8.473 -2.481 1.00 0.00 C ATOM 302 CZ TYR A 25 -9.993 -7.606 -3.162 1.00 0.00 C ATOM 303 OH TYR A 25 -10.122 -7.466 -4.525 1.00 0.00 O ATOM 0 H TYR A 25 -9.359 -7.786 3.573 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.759 -5.981 1.665 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.532 -8.080 1.345 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.022 -9.001 1.391 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.159 -6.455 -0.590 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.342 -9.288 -0.582 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.389 -6.202 -3.021 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.570 -9.041 -3.014 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.841 -8.048 -4.847 1.00 0.00 H new ATOM 313 N SER A 26 -12.557 -7.690 2.013 1.00 0.00 N ATOM 314 CA SER A 26 -13.983 -7.684 1.704 1.00 0.00 C ATOM 315 C SER A 26 -14.585 -6.303 1.945 1.00 0.00 C ATOM 316 O SER A 26 -15.160 -5.699 1.041 1.00 0.00 O ATOM 317 CB SER A 26 -14.714 -8.727 2.552 1.00 0.00 C ATOM 318 OG SER A 26 -14.292 -10.039 2.222 1.00 0.00 O ATOM 0 H SER A 26 -12.268 -8.424 2.660 1.00 0.00 H new ATOM 0 HA SER A 26 -14.103 -7.934 0.650 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.527 -8.537 3.609 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.789 -8.638 2.397 1.00 0.00 H new ATOM 0 HG SER A 26 -14.772 -10.687 2.779 1.00 0.00 H new ATOM 324 N GLU A 27 -14.446 -5.810 3.172 1.00 0.00 N ATOM 325 CA GLU A 27 -14.977 -4.501 3.533 1.00 0.00 C ATOM 326 C GLU A 27 -14.297 -3.397 2.729 1.00 0.00 C ATOM 327 O GLU A 27 -14.958 -2.509 2.191 1.00 0.00 O ATOM 328 CB GLU A 27 -14.791 -4.245 5.030 1.00 0.00 C ATOM 329 CG GLU A 27 -15.741 -5.044 5.907 1.00 0.00 C ATOM 330 CD GLU A 27 -17.091 -4.372 6.066 1.00 0.00 C ATOM 331 OE1 GLU A 27 -17.232 -3.529 6.975 1.00 0.00 O ATOM 332 OE2 GLU A 27 -18.008 -4.691 5.279 1.00 0.00 O ATOM 0 H GLU A 27 -13.971 -6.297 3.932 1.00 0.00 H new ATOM 0 HA GLU A 27 -16.042 -4.493 3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.765 -4.487 5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.933 -3.183 5.229 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -15.881 -6.035 5.476 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.291 -5.185 6.890 1.00 0.00 H new ATOM 339 N ILE A 28 -12.971 -3.461 2.653 1.00 0.00 N ATOM 340 CA ILE A 28 -12.201 -2.468 1.914 1.00 0.00 C ATOM 341 C ILE A 28 -12.687 -2.355 0.473 1.00 0.00 C ATOM 342 O ILE A 28 -12.787 -1.258 -0.076 1.00 0.00 O ATOM 343 CB ILE A 28 -10.699 -2.808 1.912 1.00 0.00 C ATOM 344 CG1 ILE A 28 -10.162 -2.851 3.345 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.927 -1.794 1.082 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.834 -3.564 3.471 1.00 0.00 C ATOM 0 H ILE A 28 -12.409 -4.189 3.094 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.349 -1.514 2.420 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.565 -3.792 1.463 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.054 -1.831 3.715 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.893 -3.346 3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.867 -2.048 1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.295 -1.808 0.056 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.065 -0.798 1.504 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.514 -3.556 4.513 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.941 -4.594 3.132 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -8.089 -3.056 2.859 1.00 0.00 H new ATOM 358 N VAL A 29 -12.990 -3.498 -0.134 1.00 0.00 N ATOM 359 CA VAL A 29 -13.469 -3.529 -1.511 1.00 0.00 C ATOM 360 C VAL A 29 -14.932 -3.107 -1.594 1.00 0.00 C ATOM 361 O VAL A 29 -15.404 -2.675 -2.645 1.00 0.00 O ATOM 362 CB VAL A 29 -13.315 -4.932 -2.128 1.00 0.00 C ATOM 363 CG1 VAL A 29 -11.877 -5.414 -2.006 1.00 0.00 C ATOM 364 CG2 VAL A 29 -14.273 -5.912 -1.468 1.00 0.00 C ATOM 0 H VAL A 29 -12.912 -4.415 0.306 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.858 -2.824 -2.074 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.564 -4.874 -3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.787 -6.407 -2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -11.216 -4.723 -2.529 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -11.596 -5.458 -0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -14.151 -6.898 -1.916 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -14.057 -5.969 -0.401 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -15.298 -5.572 -1.613 1.00 0.00 H new ATOM 374 N GLN A 30 -15.643 -3.235 -0.478 1.00 0.00 N ATOM 375 CA GLN A 30 -17.052 -2.867 -0.425 1.00 0.00 C ATOM 376 C GLN A 30 -17.222 -1.353 -0.476 1.00 0.00 C ATOM 377 O GLN A 30 -17.638 -0.732 0.502 1.00 0.00 O ATOM 378 CB GLN A 30 -17.698 -3.422 0.846 1.00 0.00 C ATOM 379 CG GLN A 30 -19.177 -3.739 0.688 1.00 0.00 C ATOM 380 CD GLN A 30 -20.064 -2.548 0.996 1.00 0.00 C ATOM 381 OE1 GLN A 30 -19.652 -1.613 1.682 1.00 0.00 O ATOM 382 NE2 GLN A 30 -21.291 -2.577 0.487 1.00 0.00 N ATOM 0 H GLN A 30 -15.266 -3.591 0.401 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.547 -3.299 -1.295 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -17.171 -4.328 1.146 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -17.574 -2.699 1.652 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -19.366 -4.074 -0.332 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -19.441 -4.565 1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -21.591 -3.373 -0.076 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.933 -1.804 0.660 1.00 0.00 H new ATOM 391 N ASN A 31 -16.897 -0.764 -1.622 1.00 0.00 N ATOM 392 CA ASN A 31 -17.013 0.679 -1.800 1.00 0.00 C ATOM 393 C ASN A 31 -16.364 1.424 -0.637 1.00 0.00 C ATOM 394 O ASN A 31 -16.918 2.395 -0.123 1.00 0.00 O ATOM 395 CB ASN A 31 -18.483 1.082 -1.923 1.00 0.00 C ATOM 396 CG ASN A 31 -19.246 0.889 -0.626 1.00 0.00 C ATOM 397 OD1 ASN A 31 -19.965 -0.223 -0.524 1.00 0.00 O flip ATOM 398 ND2 ASN A 31 -19.189 1.728 0.272 1.00 0.00 N flip ATOM 0 H ASN A 31 -16.551 -1.264 -2.441 1.00 0.00 H new ATOM 0 HA ASN A 31 -16.492 0.950 -2.718 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -18.546 2.127 -2.227 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -18.954 0.492 -2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -18.623 2.568 0.150 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -19.707 1.584 1.139 1.00 0.00 H new ATOM 405 N GLY A 32 -15.187 0.962 -0.228 1.00 0.00 N ATOM 406 CA GLY A 32 -14.482 1.597 0.871 1.00 0.00 C ATOM 407 C GLY A 32 -13.178 2.233 0.433 1.00 0.00 C ATOM 408 O GLY A 32 -13.073 3.457 0.352 1.00 0.00 O ATOM 0 H GLY A 32 -14.709 0.160 -0.638 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.122 2.358 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.280 0.857 1.645 1.00 0.00 H new ATOM 412 N ARG A 33 -12.181 1.400 0.150 1.00 0.00 N ATOM 413 CA ARG A 33 -10.876 1.889 -0.279 1.00 0.00 C ATOM 414 C ARG A 33 -10.154 0.842 -1.122 1.00 0.00 C ATOM 415 O ARG A 33 -10.529 -0.331 -1.130 1.00 0.00 O ATOM 416 CB ARG A 33 -10.022 2.260 0.935 1.00 0.00 C ATOM 417 CG ARG A 33 -10.178 1.301 2.105 1.00 0.00 C ATOM 418 CD ARG A 33 -9.971 2.008 3.435 1.00 0.00 C ATOM 419 NE ARG A 33 -10.244 1.130 4.570 1.00 0.00 N ATOM 420 CZ ARG A 33 -11.465 0.881 5.030 1.00 0.00 C ATOM 421 NH1 ARG A 33 -12.520 1.441 4.456 1.00 0.00 N ATOM 422 NH2 ARG A 33 -11.631 0.070 6.067 1.00 0.00 N ATOM 0 H ARG A 33 -12.252 0.384 0.210 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.032 2.778 -0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.974 2.288 0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.288 3.265 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.172 0.853 2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.459 0.487 2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.945 2.372 3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.622 2.881 3.487 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.454 0.684 5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.396 2.065 3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.456 1.248 4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.821 -0.362 6.511 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.569 -0.121 6.420 1.00 0.00 H new ATOM 436 N LEU A 34 -9.116 1.274 -1.831 1.00 0.00 N ATOM 437 CA LEU A 34 -8.341 0.375 -2.678 1.00 0.00 C ATOM 438 C LEU A 34 -7.170 -0.226 -1.907 1.00 0.00 C ATOM 439 O LEU A 34 -6.734 0.324 -0.895 1.00 0.00 O ATOM 440 CB LEU A 34 -7.826 1.120 -3.910 1.00 0.00 C ATOM 441 CG LEU A 34 -7.544 0.263 -5.144 1.00 0.00 C ATOM 442 CD1 LEU A 34 -8.786 0.157 -6.016 1.00 0.00 C ATOM 443 CD2 LEU A 34 -6.380 0.838 -5.939 1.00 0.00 C ATOM 0 H LEU A 34 -8.792 2.241 -1.836 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.995 -0.436 -2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.557 1.882 -4.181 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.908 1.641 -3.637 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.271 -0.739 -4.812 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.566 -0.457 -6.890 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.594 -0.301 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -9.090 1.153 -6.339 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.194 0.215 -6.814 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.624 1.851 -6.260 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.488 0.861 -5.313 1.00 0.00 H new ATOM 455 N ILE A 35 -6.665 -1.355 -2.392 1.00 0.00 N ATOM 456 CA ILE A 35 -5.542 -2.027 -1.750 1.00 0.00 C ATOM 457 C ILE A 35 -4.212 -1.498 -2.275 1.00 0.00 C ATOM 458 O ILE A 35 -3.835 -1.757 -3.417 1.00 0.00 O ATOM 459 CB ILE A 35 -5.598 -3.550 -1.970 1.00 0.00 C ATOM 460 CG1 ILE A 35 -6.769 -4.157 -1.193 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.286 -4.195 -1.550 1.00 0.00 C ATOM 462 CD1 ILE A 35 -8.076 -3.424 -1.400 1.00 0.00 C ATOM 0 H ILE A 35 -7.016 -1.824 -3.227 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.617 -1.819 -0.683 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.751 -3.743 -3.032 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.894 -5.197 -1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.527 -4.159 -0.130 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.342 -5.272 -1.712 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.471 -3.781 -2.143 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.104 -3.996 -0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.861 -3.909 -0.820 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.969 -2.390 -1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.341 -3.444 -2.457 1.00 0.00 H new ATOM 474 N VAL A 36 -3.503 -0.755 -1.430 1.00 0.00 N ATOM 475 CA VAL A 36 -2.212 -0.191 -1.807 1.00 0.00 C ATOM 476 C VAL A 36 -1.071 -0.907 -1.094 1.00 0.00 C ATOM 477 O VAL A 36 -1.273 -1.543 -0.060 1.00 0.00 O ATOM 478 CB VAL A 36 -2.141 1.314 -1.483 1.00 0.00 C ATOM 479 CG1 VAL A 36 -2.987 2.111 -2.464 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.584 1.572 -0.051 1.00 0.00 C ATOM 0 H VAL A 36 -3.801 -0.530 -0.481 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.108 -0.329 -2.883 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.106 1.642 -1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.925 3.172 -2.220 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.619 1.950 -3.477 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.025 1.784 -2.399 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.528 2.640 0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.611 1.230 0.079 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.932 1.031 0.635 1.00 0.00 H new ATOM 490 N SER A 37 0.130 -0.799 -1.654 1.00 0.00 N ATOM 491 CA SER A 37 1.305 -1.439 -1.074 1.00 0.00 C ATOM 492 C SER A 37 2.490 -0.479 -1.050 1.00 0.00 C ATOM 493 O SER A 37 2.579 0.438 -1.868 1.00 0.00 O ATOM 494 CB SER A 37 1.668 -2.697 -1.865 1.00 0.00 C ATOM 495 OG SER A 37 2.084 -2.371 -3.180 1.00 0.00 O ATOM 0 H SER A 37 0.315 -0.274 -2.509 1.00 0.00 H new ATOM 0 HA SER A 37 1.067 -1.720 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.464 -3.236 -1.352 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.807 -3.364 -1.908 1.00 0.00 H new ATOM 0 HG SER A 37 2.312 -3.192 -3.664 1.00 0.00 H new ATOM 501 N THR A 38 3.401 -0.697 -0.107 1.00 0.00 N ATOM 502 CA THR A 38 4.581 0.148 0.026 1.00 0.00 C ATOM 503 C THR A 38 5.846 -0.610 -0.358 1.00 0.00 C ATOM 504 O THR A 38 5.796 -1.799 -0.674 1.00 0.00 O ATOM 505 CB THR A 38 4.732 0.680 1.464 1.00 0.00 C ATOM 506 OG1 THR A 38 4.738 -0.410 2.392 1.00 0.00 O ATOM 507 CG2 THR A 38 3.602 1.639 1.807 1.00 0.00 C ATOM 0 H THR A 38 3.344 -1.452 0.576 1.00 0.00 H new ATOM 0 HA THR A 38 4.445 0.990 -0.653 1.00 0.00 H new ATOM 0 HB THR A 38 5.677 1.218 1.531 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.560 -0.382 2.924 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.730 2.002 2.827 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.619 2.483 1.117 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.647 1.121 1.723 1.00 0.00 H new ATOM 515 N GLU A 39 6.980 0.084 -0.328 1.00 0.00 N ATOM 516 CA GLU A 39 8.258 -0.526 -0.674 1.00 0.00 C ATOM 517 C GLU A 39 8.822 -1.314 0.505 1.00 0.00 C ATOM 518 O GLU A 39 9.458 -2.352 0.325 1.00 0.00 O ATOM 519 CB GLU A 39 9.259 0.547 -1.110 1.00 0.00 C ATOM 520 CG GLU A 39 9.463 1.643 -0.079 1.00 0.00 C ATOM 521 CD GLU A 39 10.422 2.718 -0.553 1.00 0.00 C ATOM 522 OE1 GLU A 39 11.417 2.371 -1.222 1.00 0.00 O ATOM 523 OE2 GLU A 39 10.177 3.906 -0.254 1.00 0.00 O ATOM 0 H GLU A 39 7.039 1.068 -0.068 1.00 0.00 H new ATOM 0 HA GLU A 39 8.090 -1.215 -1.502 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.218 0.074 -1.319 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.915 0.996 -2.042 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.501 2.098 0.157 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.843 1.203 0.843 1.00 0.00 H new ATOM 530 N CYS A 40 8.584 -0.812 1.712 1.00 0.00 N ATOM 531 CA CYS A 40 9.067 -1.466 2.922 1.00 0.00 C ATOM 532 C CYS A 40 8.680 -2.942 2.934 1.00 0.00 C ATOM 533 O CYS A 40 9.423 -3.785 3.435 1.00 0.00 O ATOM 534 CB CYS A 40 8.505 -0.770 4.163 1.00 0.00 C ATOM 535 SG CYS A 40 6.748 -1.128 4.484 1.00 0.00 S ATOM 0 H CYS A 40 8.059 0.047 1.878 1.00 0.00 H new ATOM 0 HA CYS A 40 10.154 -1.393 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.091 -1.071 5.032 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.631 0.307 4.051 1.00 0.00 H new ATOM 540 N GLY A 41 7.512 -3.246 2.377 1.00 0.00 N ATOM 541 CA GLY A 41 7.046 -4.620 2.334 1.00 0.00 C ATOM 542 C GLY A 41 5.801 -4.837 3.171 1.00 0.00 C ATOM 543 O GLY A 41 5.560 -5.939 3.665 1.00 0.00 O ATOM 0 H GLY A 41 6.880 -2.566 1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.838 -4.898 1.301 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.838 -5.280 2.688 1.00 0.00 H new ATOM 547 N HIS A 42 5.008 -3.783 3.333 1.00 0.00 N ATOM 548 CA HIS A 42 3.781 -3.863 4.118 1.00 0.00 C ATOM 549 C HIS A 42 2.557 -3.632 3.237 1.00 0.00 C ATOM 550 O HIS A 42 2.681 -3.362 2.042 1.00 0.00 O ATOM 551 CB HIS A 42 3.808 -2.837 5.252 1.00 0.00 C ATOM 552 CG HIS A 42 4.504 -3.326 6.485 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.169 -2.489 7.355 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.633 -4.574 6.992 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.680 -3.201 8.344 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.369 -4.469 8.147 1.00 0.00 N ATOM 0 H HIS A 42 5.193 -2.864 2.931 1.00 0.00 H new ATOM 0 HA HIS A 42 3.717 -4.864 4.545 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.303 -1.932 4.900 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.784 -2.562 5.507 1.00 0.00 H new ATOM 0 HD2 HIS A 42 4.232 -5.483 6.568 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.254 -2.812 9.172 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.633 -5.245 8.754 1.00 0.00 H new ATOM 564 N VAL A 43 1.374 -3.742 3.835 1.00 0.00 N ATOM 565 CA VAL A 43 0.128 -3.546 3.105 1.00 0.00 C ATOM 566 C VAL A 43 -0.735 -2.479 3.768 1.00 0.00 C ATOM 567 O VAL A 43 -0.830 -2.416 4.994 1.00 0.00 O ATOM 568 CB VAL A 43 -0.678 -4.855 3.008 1.00 0.00 C ATOM 569 CG1 VAL A 43 -1.998 -4.618 2.291 1.00 0.00 C ATOM 570 CG2 VAL A 43 0.135 -5.930 2.303 1.00 0.00 C ATOM 0 H VAL A 43 1.253 -3.966 4.823 1.00 0.00 H new ATOM 0 HA VAL A 43 0.398 -3.219 2.101 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.898 -5.201 4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.553 -5.554 2.232 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.584 -3.882 2.842 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.804 -4.247 1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.450 -6.848 2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.387 -5.594 1.297 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.051 -6.119 2.863 1.00 0.00 H new ATOM 580 N PHE A 44 -1.365 -1.642 2.950 1.00 0.00 N ATOM 581 CA PHE A 44 -2.220 -0.576 3.458 1.00 0.00 C ATOM 582 C PHE A 44 -3.297 -0.212 2.440 1.00 0.00 C ATOM 583 O PHE A 44 -3.246 -0.637 1.286 1.00 0.00 O ATOM 584 CB PHE A 44 -1.385 0.661 3.797 1.00 0.00 C ATOM 585 CG PHE A 44 -0.237 0.373 4.721 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.412 0.404 6.096 1.00 0.00 C ATOM 587 CD2 PHE A 44 1.018 0.071 4.217 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.643 0.140 6.948 1.00 0.00 C ATOM 589 CE2 PHE A 44 2.077 -0.194 5.065 1.00 0.00 C ATOM 590 CZ PHE A 44 1.889 -0.160 6.432 1.00 0.00 C ATOM 0 H PHE A 44 -1.299 -1.682 1.933 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.707 -0.936 4.364 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.999 1.093 2.874 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.030 1.411 4.254 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.384 0.637 6.506 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.171 0.042 3.148 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.494 0.168 8.017 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.050 -0.427 4.659 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.714 -0.368 7.097 1.00 0.00 H new ATOM 600 N CYS A 45 -4.273 0.578 2.876 1.00 0.00 N ATOM 601 CA CYS A 45 -5.364 0.999 2.006 1.00 0.00 C ATOM 602 C CYS A 45 -5.130 2.416 1.488 1.00 0.00 C ATOM 603 O CYS A 45 -4.392 3.194 2.090 1.00 0.00 O ATOM 604 CB CYS A 45 -6.696 0.932 2.754 1.00 0.00 C ATOM 605 SG CYS A 45 -6.903 -0.565 3.771 1.00 0.00 S ATOM 0 H CYS A 45 -4.330 0.940 3.828 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.399 0.320 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.785 1.809 3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.510 0.982 2.031 1.00 0.00 H new ATOM 610 N SER A 46 -5.765 2.742 0.366 1.00 0.00 N ATOM 611 CA SER A 46 -5.624 4.062 -0.236 1.00 0.00 C ATOM 612 C SER A 46 -5.848 5.159 0.801 1.00 0.00 C ATOM 613 O SER A 46 -5.054 6.092 0.913 1.00 0.00 O ATOM 614 CB SER A 46 -6.613 4.228 -1.391 1.00 0.00 C ATOM 615 OG SER A 46 -7.951 4.188 -0.927 1.00 0.00 O ATOM 0 H SER A 46 -6.382 2.110 -0.144 1.00 0.00 H new ATOM 0 HA SER A 46 -4.608 4.151 -0.621 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.429 5.175 -1.898 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.456 3.438 -2.125 1.00 0.00 H new ATOM 0 HG SER A 46 -8.563 4.298 -1.684 1.00 0.00 H new ATOM 621 N GLN A 47 -6.934 5.037 1.556 1.00 0.00 N ATOM 622 CA GLN A 47 -7.264 6.018 2.584 1.00 0.00 C ATOM 623 C GLN A 47 -6.277 5.942 3.745 1.00 0.00 C ATOM 624 O GLN A 47 -5.503 6.871 3.976 1.00 0.00 O ATOM 625 CB GLN A 47 -8.688 5.794 3.094 1.00 0.00 C ATOM 626 CG GLN A 47 -9.762 6.271 2.130 1.00 0.00 C ATOM 627 CD GLN A 47 -11.164 5.966 2.620 1.00 0.00 C ATOM 628 OE1 GLN A 47 -11.390 4.973 3.311 1.00 0.00 O ATOM 629 NE2 GLN A 47 -12.115 6.822 2.264 1.00 0.00 N ATOM 0 H GLN A 47 -7.601 4.269 1.476 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.198 7.011 2.139 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.832 4.731 3.289 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.810 6.312 4.045 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.659 7.346 1.981 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.610 5.798 1.160 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.883 7.633 1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.078 6.669 2.565 1.00 0.00 H new ATOM 638 N CYS A 48 -6.312 4.831 4.472 1.00 0.00 N ATOM 639 CA CYS A 48 -5.422 4.634 5.610 1.00 0.00 C ATOM 640 C CYS A 48 -4.033 5.194 5.318 1.00 0.00 C ATOM 641 O CYS A 48 -3.627 6.208 5.888 1.00 0.00 O ATOM 642 CB CYS A 48 -5.322 3.146 5.954 1.00 0.00 C ATOM 643 SG CYS A 48 -6.930 2.336 6.226 1.00 0.00 S ATOM 0 H CYS A 48 -6.947 4.053 4.294 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.839 5.170 6.462 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.800 2.632 5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.713 3.032 6.851 1.00 0.00 H new ATOM 648 N LEU A 49 -3.308 4.527 4.426 1.00 0.00 N ATOM 649 CA LEU A 49 -1.964 4.958 4.057 1.00 0.00 C ATOM 650 C LEU A 49 -1.913 6.469 3.851 1.00 0.00 C ATOM 651 O LEU A 49 -1.211 7.180 4.570 1.00 0.00 O ATOM 652 CB LEU A 49 -1.510 4.243 2.783 1.00 0.00 C ATOM 653 CG LEU A 49 -0.002 4.220 2.528 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.721 3.516 3.666 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.303 3.542 1.200 1.00 0.00 C ATOM 0 H LEU A 49 -3.628 3.686 3.945 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.289 4.698 4.873 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.868 3.214 2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.995 4.718 1.931 1.00 0.00 H new ATOM 0 HG LEU A 49 0.355 5.249 2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.793 3.509 3.467 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.529 4.043 4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.361 2.491 3.747 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.380 3.534 1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.068 2.517 1.221 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.184 4.088 0.392 1.00 0.00 H new ATOM 667 N ARG A 50 -2.665 6.952 2.867 1.00 0.00 N ATOM 668 CA ARG A 50 -2.706 8.378 2.568 1.00 0.00 C ATOM 669 C ARG A 50 -2.861 9.198 3.846 1.00 0.00 C ATOM 670 O ARG A 50 -2.286 10.278 3.976 1.00 0.00 O ATOM 671 CB ARG A 50 -3.858 8.686 1.609 1.00 0.00 C ATOM 672 CG ARG A 50 -3.997 10.164 1.280 1.00 0.00 C ATOM 673 CD ARG A 50 -5.430 10.520 0.917 1.00 0.00 C ATOM 674 NE ARG A 50 -5.731 10.225 -0.481 1.00 0.00 N ATOM 675 CZ ARG A 50 -6.647 10.876 -1.190 1.00 0.00 C ATOM 676 NH1 ARG A 50 -7.347 11.855 -0.634 1.00 0.00 N ATOM 677 NH2 ARG A 50 -6.863 10.548 -2.458 1.00 0.00 N ATOM 0 H ARG A 50 -3.253 6.377 2.264 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.763 8.652 2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.709 8.129 0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.790 8.331 2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.678 10.760 2.135 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.336 10.417 0.451 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.115 9.966 1.560 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.600 11.580 1.108 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.209 9.478 -0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.183 12.110 0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.050 12.353 -1.180 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.326 9.796 -2.889 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.566 11.048 -3.001 1.00 0.00 H new ATOM 691 N ASP A 51 -3.643 8.677 4.785 1.00 0.00 N ATOM 692 CA ASP A 51 -3.873 9.359 6.053 1.00 0.00 C ATOM 693 C ASP A 51 -2.635 9.290 6.941 1.00 0.00 C ATOM 694 O ASP A 51 -2.356 10.212 7.707 1.00 0.00 O ATOM 695 CB ASP A 51 -5.071 8.743 6.778 1.00 0.00 C ATOM 696 CG ASP A 51 -6.379 9.417 6.412 1.00 0.00 C ATOM 697 OD1 ASP A 51 -6.599 9.669 5.210 1.00 0.00 O ATOM 698 OD2 ASP A 51 -7.181 9.692 7.329 1.00 0.00 O ATOM 0 H ASP A 51 -4.128 7.785 4.692 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.086 10.406 5.840 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.132 7.682 6.536 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.917 8.816 7.855 1.00 0.00 H new ATOM 703 N SER A 52 -1.896 8.190 6.832 1.00 0.00 N ATOM 704 CA SER A 52 -0.690 7.998 7.629 1.00 0.00 C ATOM 705 C SER A 52 0.426 8.925 7.156 1.00 0.00 C ATOM 706 O SER A 52 1.066 9.606 7.960 1.00 0.00 O ATOM 707 CB SER A 52 -0.227 6.542 7.549 1.00 0.00 C ATOM 708 OG SER A 52 -0.874 5.747 8.527 1.00 0.00 O ATOM 0 H SER A 52 -2.111 7.419 6.200 1.00 0.00 H new ATOM 0 HA SER A 52 -0.926 8.240 8.665 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.437 6.145 6.556 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.853 6.492 7.691 1.00 0.00 H new ATOM 0 HG SER A 52 -0.964 4.829 8.195 1.00 0.00 H new ATOM 714 N LEU A 53 0.655 8.946 5.848 1.00 0.00 N ATOM 715 CA LEU A 53 1.694 9.789 5.266 1.00 0.00 C ATOM 716 C LEU A 53 1.649 11.195 5.857 1.00 0.00 C ATOM 717 O LEU A 53 2.685 11.790 6.152 1.00 0.00 O ATOM 718 CB LEU A 53 1.532 9.857 3.747 1.00 0.00 C ATOM 719 CG LEU A 53 2.291 8.800 2.943 1.00 0.00 C ATOM 720 CD1 LEU A 53 1.774 7.407 3.271 1.00 0.00 C ATOM 721 CD2 LEU A 53 2.173 9.077 1.452 1.00 0.00 C ATOM 0 H LEU A 53 0.135 8.389 5.170 1.00 0.00 H new ATOM 0 HA LEU A 53 2.661 9.346 5.502 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.471 9.772 3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.856 10.842 3.411 1.00 0.00 H new ATOM 0 HG LEU A 53 3.344 8.849 3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.326 6.668 2.690 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.912 7.209 4.334 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.714 7.345 3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.719 8.315 0.896 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.123 9.057 1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.592 10.058 1.230 1.00 0.00 H new ATOM 733 N LYS A 54 0.440 11.720 6.029 1.00 0.00 N ATOM 734 CA LYS A 54 0.258 13.054 6.588 1.00 0.00 C ATOM 735 C LYS A 54 0.242 13.008 8.113 1.00 0.00 C ATOM 736 O LYS A 54 0.840 13.855 8.775 1.00 0.00 O ATOM 737 CB LYS A 54 -1.043 13.672 6.072 1.00 0.00 C ATOM 738 CG LYS A 54 -2.282 12.871 6.434 1.00 0.00 C ATOM 739 CD LYS A 54 -3.555 13.627 6.089 1.00 0.00 C ATOM 740 CE LYS A 54 -4.001 14.520 7.236 1.00 0.00 C ATOM 741 NZ LYS A 54 -4.409 13.729 8.430 1.00 0.00 N ATOM 0 H LYS A 54 -0.428 11.241 5.789 1.00 0.00 H new ATOM 0 HA LYS A 54 1.098 13.672 6.270 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.142 14.680 6.475 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.986 13.766 4.988 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.268 11.919 5.904 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.271 12.643 7.500 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.390 14.233 5.198 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.347 12.918 5.850 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.189 15.195 7.508 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.835 15.141 6.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.063 14.291 9.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.882 12.855 8.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.567 13.488 8.991 1.00 0.00 H new ATOM 755 N ASN A 55 -0.446 12.012 8.663 1.00 0.00 N ATOM 756 CA ASN A 55 -0.539 11.855 10.110 1.00 0.00 C ATOM 757 C ASN A 55 0.830 11.554 10.713 1.00 0.00 C ATOM 758 O ASN A 55 1.376 12.356 11.470 1.00 0.00 O ATOM 759 CB ASN A 55 -1.521 10.736 10.460 1.00 0.00 C ATOM 760 CG ASN A 55 -1.298 10.187 11.856 1.00 0.00 C ATOM 761 OD1 ASN A 55 -1.439 10.904 12.847 1.00 0.00 O ATOM 762 ND2 ASN A 55 -0.948 8.909 11.940 1.00 0.00 N ATOM 0 H ASN A 55 -0.947 11.302 8.129 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.903 12.793 10.530 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.541 11.113 10.379 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.421 9.929 9.735 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -0.784 8.484 12.853 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.843 8.352 11.092 1.00 0.00 H new ATOM 769 N ALA A 56 1.377 10.392 10.372 1.00 0.00 N ATOM 770 CA ALA A 56 2.682 9.985 10.878 1.00 0.00 C ATOM 771 C ALA A 56 3.800 10.454 9.953 1.00 0.00 C ATOM 772 O ALA A 56 3.543 10.985 8.873 1.00 0.00 O ATOM 773 CB ALA A 56 2.735 8.474 11.049 1.00 0.00 C ATOM 0 H ALA A 56 0.937 9.716 9.748 1.00 0.00 H new ATOM 0 HA ALA A 56 2.829 10.455 11.851 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.715 8.185 11.427 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.966 8.161 11.756 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.561 7.993 10.087 1.00 0.00 H new ATOM 779 N ASN A 57 5.041 10.253 10.383 1.00 0.00 N ATOM 780 CA ASN A 57 6.199 10.657 9.593 1.00 0.00 C ATOM 781 C ASN A 57 6.758 9.476 8.804 1.00 0.00 C ATOM 782 O ASN A 57 7.257 9.639 7.690 1.00 0.00 O ATOM 783 CB ASN A 57 7.285 11.238 10.500 1.00 0.00 C ATOM 784 CG ASN A 57 7.910 10.189 11.399 1.00 0.00 C ATOM 785 OD1 ASN A 57 8.990 9.673 11.110 1.00 0.00 O ATOM 786 ND2 ASN A 57 7.232 9.868 12.494 1.00 0.00 N ATOM 0 H ASN A 57 5.271 9.813 11.274 1.00 0.00 H new ATOM 0 HA ASN A 57 5.876 11.423 8.888 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.061 11.695 9.886 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.856 12.030 11.114 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.603 9.168 13.136 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.340 10.322 12.693 1.00 0.00 H new ATOM 793 N THR A 58 6.670 8.286 9.389 1.00 0.00 N ATOM 794 CA THR A 58 7.166 7.078 8.743 1.00 0.00 C ATOM 795 C THR A 58 6.127 5.964 8.787 1.00 0.00 C ATOM 796 O THR A 58 5.006 6.164 9.255 1.00 0.00 O ATOM 797 CB THR A 58 8.465 6.580 9.405 1.00 0.00 C ATOM 798 OG1 THR A 58 8.334 6.618 10.831 1.00 0.00 O ATOM 799 CG2 THR A 58 9.651 7.430 8.977 1.00 0.00 C ATOM 0 H THR A 58 6.259 8.133 10.310 1.00 0.00 H new ATOM 0 HA THR A 58 7.372 7.337 7.705 1.00 0.00 H new ATOM 0 HB THR A 58 8.640 5.553 9.084 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.508 7.528 11.151 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.557 7.059 9.457 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.766 7.375 7.894 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.482 8.466 9.272 1.00 0.00 H new ATOM 807 N CYS A 59 6.506 4.788 8.297 1.00 0.00 N ATOM 808 CA CYS A 59 5.607 3.640 8.280 1.00 0.00 C ATOM 809 C CYS A 59 5.038 3.374 9.671 1.00 0.00 C ATOM 810 O CYS A 59 5.768 3.269 10.658 1.00 0.00 O ATOM 811 CB CYS A 59 6.341 2.398 7.771 1.00 0.00 C ATOM 812 SG CYS A 59 5.268 1.197 6.920 1.00 0.00 S ATOM 0 H CYS A 59 7.430 4.605 7.906 1.00 0.00 H new ATOM 0 HA CYS A 59 4.781 3.867 7.606 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.131 2.710 7.088 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.824 1.904 8.614 1.00 0.00 H new ATOM 817 N PRO A 60 3.704 3.263 9.754 1.00 0.00 N ATOM 818 CA PRO A 60 3.008 3.008 11.018 1.00 0.00 C ATOM 819 C PRO A 60 3.256 1.597 11.542 1.00 0.00 C ATOM 820 O PRO A 60 2.676 1.185 12.547 1.00 0.00 O ATOM 821 CB PRO A 60 1.533 3.191 10.654 1.00 0.00 C ATOM 822 CG PRO A 60 1.465 2.908 9.193 1.00 0.00 C ATOM 823 CD PRO A 60 2.773 3.378 8.619 1.00 0.00 C ATOM 0 HA PRO A 60 3.351 3.671 11.813 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.898 2.509 11.219 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.193 4.202 10.878 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.318 1.844 9.008 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.627 3.431 8.733 1.00 0.00 H new ATOM 0 HD2 PRO A 60 3.087 2.761 7.777 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.707 4.403 8.256 1.00 0.00 H new ATOM 831 N THR A 61 4.122 0.859 10.854 1.00 0.00 N ATOM 832 CA THR A 61 4.447 -0.505 11.249 1.00 0.00 C ATOM 833 C THR A 61 5.951 -0.687 11.415 1.00 0.00 C ATOM 834 O THR A 61 6.417 -1.196 12.435 1.00 0.00 O ATOM 835 CB THR A 61 3.928 -1.527 10.220 1.00 0.00 C ATOM 836 OG1 THR A 61 2.543 -1.285 9.945 1.00 0.00 O ATOM 837 CG2 THR A 61 4.108 -2.949 10.729 1.00 0.00 C ATOM 0 H THR A 61 4.611 1.184 10.020 1.00 0.00 H new ATOM 0 HA THR A 61 3.955 -0.682 12.206 1.00 0.00 H new ATOM 0 HB THR A 61 4.506 -1.411 9.303 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.340 -1.557 9.026 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.734 -3.652 9.985 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.166 -3.140 10.909 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.553 -3.076 11.659 1.00 0.00 H new ATOM 845 N CYS A 62 6.707 -0.269 10.405 1.00 0.00 N ATOM 846 CA CYS A 62 8.160 -0.385 10.439 1.00 0.00 C ATOM 847 C CYS A 62 8.818 0.990 10.365 1.00 0.00 C ATOM 848 O CYS A 62 10.029 1.102 10.174 1.00 0.00 O ATOM 849 CB CYS A 62 8.649 -1.258 9.282 1.00 0.00 C ATOM 850 SG CYS A 62 8.332 -0.554 7.632 1.00 0.00 S ATOM 0 H CYS A 62 6.337 0.153 9.553 1.00 0.00 H new ATOM 0 HA CYS A 62 8.440 -0.852 11.383 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.720 -1.424 9.394 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.166 -2.233 9.348 1.00 0.00 H new ATOM 855 N ARG A 63 8.010 2.035 10.519 1.00 0.00 N ATOM 856 CA ARG A 63 8.513 3.403 10.470 1.00 0.00 C ATOM 857 C ARG A 63 9.704 3.510 9.522 1.00 0.00 C ATOM 858 O ARG A 63 10.654 4.249 9.783 1.00 0.00 O ATOM 859 CB ARG A 63 8.917 3.871 11.869 1.00 0.00 C ATOM 860 CG ARG A 63 9.929 2.963 12.547 1.00 0.00 C ATOM 861 CD ARG A 63 11.346 3.263 12.083 1.00 0.00 C ATOM 862 NE ARG A 63 12.338 2.917 13.097 1.00 0.00 N ATOM 863 CZ ARG A 63 12.832 1.694 13.255 1.00 0.00 C ATOM 864 NH1 ARG A 63 12.427 0.706 12.470 1.00 0.00 N ATOM 865 NH2 ARG A 63 13.733 1.458 14.200 1.00 0.00 N ATOM 0 H ARG A 63 7.005 1.960 10.679 1.00 0.00 H new ATOM 0 HA ARG A 63 7.715 4.044 10.097 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.332 4.876 11.801 1.00 0.00 H new ATOM 0 HB3 ARG A 63 8.025 3.936 12.492 1.00 0.00 H new ATOM 0 HG2 ARG A 63 9.865 3.088 13.628 1.00 0.00 H new ATOM 0 HG3 ARG A 63 9.687 1.922 12.332 1.00 0.00 H new ATOM 0 HD2 ARG A 63 11.553 2.707 11.168 1.00 0.00 H new ATOM 0 HD3 ARG A 63 11.431 4.322 11.839 1.00 0.00 H new ATOM 0 HE ARG A 63 12.670 3.655 13.718 1.00 0.00 H new ATOM 0 HH11 ARG A 63 11.735 0.884 11.743 1.00 0.00 H new ATOM 0 HH12 ARG A 63 12.808 -0.232 12.593 1.00 0.00 H new ATOM 0 HH21 ARG A 63 14.047 2.216 14.806 1.00 0.00 H new ATOM 0 HH22 ARG A 63 14.112 0.519 14.320 1.00 0.00 H new ATOM 879 N LYS A 64 9.647 2.768 8.422 1.00 0.00 N ATOM 880 CA LYS A 64 10.719 2.780 7.434 1.00 0.00 C ATOM 881 C LYS A 64 10.385 3.719 6.279 1.00 0.00 C ATOM 882 O LYS A 64 9.294 3.659 5.712 1.00 0.00 O ATOM 883 CB LYS A 64 10.965 1.366 6.901 1.00 0.00 C ATOM 884 CG LYS A 64 12.338 1.181 6.279 1.00 0.00 C ATOM 885 CD LYS A 64 12.458 -0.166 5.585 1.00 0.00 C ATOM 886 CE LYS A 64 13.630 -0.190 4.615 1.00 0.00 C ATOM 887 NZ LYS A 64 13.270 0.399 3.295 1.00 0.00 N ATOM 0 H LYS A 64 8.869 2.150 8.192 1.00 0.00 H new ATOM 0 HA LYS A 64 11.624 3.141 7.922 1.00 0.00 H new ATOM 0 HB2 LYS A 64 10.846 0.653 7.717 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.204 1.129 6.158 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.524 1.979 5.561 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.103 1.263 7.051 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.585 -0.951 6.331 1.00 0.00 H new ATOM 0 HD3 LYS A 64 11.535 -0.383 5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.467 0.362 5.043 1.00 0.00 H new ATOM 0 HE3 LYS A 64 13.964 -1.218 4.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 14.095 0.364 2.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.488 -0.143 2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 12.975 1.388 3.425 1.00 0.00 H new ATOM 901 N LYS A 65 11.332 4.585 5.934 1.00 0.00 N ATOM 902 CA LYS A 65 11.140 5.535 4.845 1.00 0.00 C ATOM 903 C LYS A 65 10.276 4.932 3.743 1.00 0.00 C ATOM 904 O LYS A 65 10.734 4.085 2.975 1.00 0.00 O ATOM 905 CB LYS A 65 12.493 5.963 4.271 1.00 0.00 C ATOM 906 CG LYS A 65 13.151 7.093 5.043 1.00 0.00 C ATOM 907 CD LYS A 65 12.748 8.452 4.497 1.00 0.00 C ATOM 908 CE LYS A 65 11.500 8.983 5.187 1.00 0.00 C ATOM 909 NZ LYS A 65 11.336 10.449 4.986 1.00 0.00 N ATOM 0 H LYS A 65 12.241 4.648 6.393 1.00 0.00 H new ATOM 0 HA LYS A 65 10.628 6.410 5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.162 5.103 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.357 6.273 3.235 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.873 7.026 6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 65 14.235 6.987 4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.568 9.157 4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.567 8.375 3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 65 10.623 8.463 4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 65 11.555 8.767 6.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.475 10.772 5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 12.161 10.947 5.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 11.258 10.653 3.969 1.00 0.00 H new ATOM 923 N ILE A 66 9.025 5.375 3.669 1.00 0.00 N ATOM 924 CA ILE A 66 8.099 4.880 2.658 1.00 0.00 C ATOM 925 C ILE A 66 7.743 5.973 1.656 1.00 0.00 C ATOM 926 O ILE A 66 7.654 5.723 0.455 1.00 0.00 O ATOM 927 CB ILE A 66 6.804 4.342 3.296 1.00 0.00 C ATOM 928 CG1 ILE A 66 6.143 5.426 4.150 1.00 0.00 C ATOM 929 CG2 ILE A 66 7.100 3.107 4.133 1.00 0.00 C ATOM 930 CD1 ILE A 66 4.794 5.021 4.702 1.00 0.00 C ATOM 0 H ILE A 66 8.630 6.075 4.297 1.00 0.00 H new ATOM 0 HA ILE A 66 8.604 4.066 2.139 1.00 0.00 H new ATOM 0 HB ILE A 66 6.113 4.061 2.501 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.805 5.678 4.979 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.025 6.328 3.550 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.175 2.738 4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 66 7.532 2.333 3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 66 7.805 3.364 4.923 1.00 0.00 H new ATOM 0 HD11 ILE A 66 4.384 5.837 5.297 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.116 4.797 3.878 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.908 4.137 5.329 1.00 0.00 H new ATOM 942 N ASN A 67 7.542 7.187 2.160 1.00 0.00 N ATOM 943 CA ASN A 67 7.197 8.320 1.309 1.00 0.00 C ATOM 944 C ASN A 67 8.441 8.895 0.639 1.00 0.00 C ATOM 945 O ASN A 67 8.495 9.029 -0.584 1.00 0.00 O ATOM 946 CB ASN A 67 6.496 9.405 2.128 1.00 0.00 C ATOM 947 CG ASN A 67 5.602 10.286 1.277 1.00 0.00 C ATOM 948 OD1 ASN A 67 5.773 10.372 0.061 1.00 0.00 O ATOM 949 ND2 ASN A 67 4.642 10.945 1.914 1.00 0.00 N ATOM 0 H ASN A 67 7.612 7.411 3.153 1.00 0.00 H new ATOM 0 HA ASN A 67 6.519 7.967 0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.900 8.937 2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 67 7.245 10.023 2.623 1.00 0.00 H new ATOM 0 HD21 ASN A 67 4.009 11.553 1.394 1.00 0.00 H new ATOM 0 HD22 ASN A 67 4.537 10.844 2.924 1.00 0.00 H new ATOM 956 N HIS A 68 9.438 9.235 1.448 1.00 0.00 N ATOM 957 CA HIS A 68 10.683 9.796 0.934 1.00 0.00 C ATOM 958 C HIS A 68 10.442 11.163 0.302 1.00 0.00 C ATOM 959 O HIS A 68 10.992 11.476 -0.754 1.00 0.00 O ATOM 960 CB HIS A 68 11.308 8.850 -0.091 1.00 0.00 C ATOM 961 CG HIS A 68 12.793 8.999 -0.216 1.00 0.00 C ATOM 962 ND1 HIS A 68 13.469 8.832 -1.407 1.00 0.00 N ATOM 963 CD2 HIS A 68 13.734 9.304 0.708 1.00 0.00 C ATOM 964 CE1 HIS A 68 14.760 9.025 -1.209 1.00 0.00 C ATOM 965 NE2 HIS A 68 14.948 9.314 0.067 1.00 0.00 N ATOM 0 H HIS A 68 9.409 9.132 2.462 1.00 0.00 H new ATOM 0 HA HIS A 68 11.371 9.918 1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.076 7.822 0.187 1.00 0.00 H new ATOM 0 HB3 HIS A 68 10.850 9.028 -1.064 1.00 0.00 H new ATOM 0 HD2 HIS A 68 13.562 9.503 1.755 1.00 0.00 H new ATOM 0 HE1 HIS A 68 15.531 8.958 -1.962 1.00 0.00 H new ATOM 0 HE2 HIS A 68 15.848 9.512 0.504 1.00 0.00 H new ATOM 973 N LYS A 69 9.616 11.974 0.954 1.00 0.00 N ATOM 974 CA LYS A 69 9.302 13.309 0.456 1.00 0.00 C ATOM 975 C LYS A 69 10.523 14.219 0.534 1.00 0.00 C ATOM 976 O LYS A 69 10.764 14.815 1.582 1.00 0.00 O ATOM 977 CB LYS A 69 8.148 13.916 1.258 1.00 0.00 C ATOM 978 CG LYS A 69 6.782 13.392 0.849 1.00 0.00 C ATOM 979 CD LYS A 69 5.687 14.402 1.147 1.00 0.00 C ATOM 980 CE LYS A 69 5.430 14.522 2.641 1.00 0.00 C ATOM 981 NZ LYS A 69 6.309 15.545 3.274 1.00 0.00 N ATOM 0 H LYS A 69 9.151 11.731 1.829 1.00 0.00 H new ATOM 0 HA LYS A 69 9.003 13.220 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.305 13.710 2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.163 14.999 1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 69 6.784 13.159 -0.216 1.00 0.00 H new ATOM 0 HG3 LYS A 69 6.574 12.462 1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 69 5.970 15.375 0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.768 14.104 0.642 1.00 0.00 H new ATOM 0 HE2 LYS A 69 4.386 14.785 2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 69 5.596 13.556 3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 5.820 15.966 4.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 7.191 15.095 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 6.531 16.289 2.582 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -6.891 0.159 6.002 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.288 -0.866 6.723 1.00 0.00 ZN