USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 274 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 13 HIS : no HD1:sc= -1.81 K(o=-2.7,f=-3.4) USER MOD Set 1.2: A 29 MET CE :methyl -167:sc= -0.898 (180deg=-1.41) 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 -61:sc= 0.111 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.285 USER MOD Single : A 18 LYS NZ :NH3+ -131:sc= -1.32 (180deg=-3.15!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -4.37! C(o=-4.4!,f=-17!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.477 -24.460 6.615 1.00 0.00 N ATOM 2 CA GLY A 1 -3.874 -24.688 6.296 1.00 0.00 C ATOM 3 C GLY A 1 -4.573 -23.429 5.821 1.00 0.00 C ATOM 4 O GLY A 1 -4.479 -22.381 6.459 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.044 -25.350 6.935 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.979 -24.117 5.769 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.405 -23.749 7.371 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.947 -25.454 5.524 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.386 -25.074 7.177 1.00 0.00 H new ATOM 8 N SER A 2 -5.276 -23.532 4.698 1.00 0.00 N ATOM 9 CA SER A 2 -5.989 -22.392 4.135 1.00 0.00 C ATOM 10 C SER A 2 -5.056 -21.197 3.966 1.00 0.00 C ATOM 11 O SER A 2 -5.426 -20.060 4.257 1.00 0.00 O ATOM 12 CB SER A 2 -7.169 -22.009 5.031 1.00 0.00 C ATOM 13 OG SER A 2 -8.294 -22.831 4.772 1.00 0.00 O ATOM 0 H SER A 2 -5.367 -24.394 4.160 1.00 0.00 H new ATOM 0 HA SER A 2 -6.365 -22.679 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.880 -22.102 6.078 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.432 -20.964 4.865 1.00 0.00 H new ATOM 0 HG SER A 2 -9.034 -22.567 5.358 1.00 0.00 H new ATOM 19 N SER A 3 -3.843 -21.464 3.492 1.00 0.00 N ATOM 20 CA SER A 3 -2.853 -20.412 3.287 1.00 0.00 C ATOM 21 C SER A 3 -2.730 -20.064 1.807 1.00 0.00 C ATOM 22 O SER A 3 -2.020 -20.732 1.057 1.00 0.00 O ATOM 23 CB SER A 3 -1.493 -20.849 3.835 1.00 0.00 C ATOM 24 OG SER A 3 -0.457 -20.010 3.354 1.00 0.00 O ATOM 0 H SER A 3 -3.522 -22.400 3.243 1.00 0.00 H new ATOM 0 HA SER A 3 -3.185 -19.524 3.825 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.511 -20.822 4.925 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.295 -21.881 3.544 1.00 0.00 H new ATOM 0 HG SER A 3 0.402 -20.309 3.719 1.00 0.00 H new ATOM 30 N GLY A 4 -3.429 -19.011 1.393 1.00 0.00 N ATOM 31 CA GLY A 4 -3.385 -18.591 0.005 1.00 0.00 C ATOM 32 C GLY A 4 -4.611 -17.795 -0.399 1.00 0.00 C ATOM 33 O GLY A 4 -5.713 -18.338 -0.478 1.00 0.00 O ATOM 0 H GLY A 4 -4.025 -18.442 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.493 -17.987 -0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.299 -19.469 -0.635 1.00 0.00 H new ATOM 37 N SER A 5 -4.419 -16.505 -0.654 1.00 0.00 N ATOM 38 CA SER A 5 -5.519 -15.632 -1.047 1.00 0.00 C ATOM 39 C SER A 5 -6.511 -15.459 0.099 1.00 0.00 C ATOM 40 O SER A 5 -7.712 -15.674 -0.066 1.00 0.00 O ATOM 41 CB SER A 5 -6.235 -16.198 -2.275 1.00 0.00 C ATOM 42 OG SER A 5 -7.120 -15.244 -2.834 1.00 0.00 O ATOM 0 H SER A 5 -3.512 -16.041 -0.596 1.00 0.00 H new ATOM 0 HA SER A 5 -5.103 -14.656 -1.296 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.500 -16.498 -3.022 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.790 -17.094 -1.996 1.00 0.00 H new ATOM 0 HG SER A 5 -7.806 -15.009 -2.175 1.00 0.00 H new ATOM 48 N SER A 6 -6.000 -15.069 1.263 1.00 0.00 N ATOM 49 CA SER A 6 -6.839 -14.871 2.438 1.00 0.00 C ATOM 50 C SER A 6 -7.487 -13.490 2.416 1.00 0.00 C ATOM 51 O SER A 6 -7.444 -12.755 3.402 1.00 0.00 O ATOM 52 CB SER A 6 -6.013 -15.038 3.715 1.00 0.00 C ATOM 53 OG SER A 6 -5.666 -16.396 3.924 1.00 0.00 O ATOM 0 H SER A 6 -5.009 -14.884 1.417 1.00 0.00 H new ATOM 0 HA SER A 6 -7.627 -15.624 2.422 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.108 -14.434 3.648 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.580 -14.669 4.570 1.00 0.00 H new ATOM 0 HG SER A 6 -5.137 -16.476 4.745 1.00 0.00 H new ATOM 59 N GLY A 7 -8.090 -13.143 1.283 1.00 0.00 N ATOM 60 CA GLY A 7 -8.739 -11.852 1.152 1.00 0.00 C ATOM 61 C GLY A 7 -7.767 -10.750 0.778 1.00 0.00 C ATOM 62 O GLY A 7 -7.709 -9.713 1.440 1.00 0.00 O ATOM 0 H GLY A 7 -8.140 -13.734 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.520 -11.916 0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.228 -11.597 2.092 1.00 0.00 H new ATOM 66 N LEU A 8 -7.001 -10.974 -0.283 1.00 0.00 N ATOM 67 CA LEU A 8 -6.025 -9.992 -0.743 1.00 0.00 C ATOM 68 C LEU A 8 -6.090 -9.829 -2.258 1.00 0.00 C ATOM 69 O LEU A 8 -5.867 -10.782 -3.007 1.00 0.00 O ATOM 70 CB LEU A 8 -4.614 -10.411 -0.324 1.00 0.00 C ATOM 71 CG LEU A 8 -4.450 -10.853 1.130 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.152 -11.625 1.310 1.00 0.00 C ATOM 73 CD2 LEU A 8 -4.491 -9.650 2.061 1.00 0.00 C ATOM 0 H LEU A 8 -7.036 -11.827 -0.841 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.265 -9.034 -0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.292 -11.228 -0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.939 -9.575 -0.507 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.279 -11.513 1.385 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.052 -11.932 2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.162 -12.508 0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.310 -10.989 1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.373 -9.984 3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.682 -8.965 1.806 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.447 -9.138 1.953 1.00 0.00 H new ATOM 85 N LEU A 9 -6.394 -8.615 -2.705 1.00 0.00 N ATOM 86 CA LEU A 9 -6.486 -8.325 -4.131 1.00 0.00 C ATOM 87 C LEU A 9 -5.340 -7.423 -4.579 1.00 0.00 C ATOM 88 O LEU A 9 -4.793 -7.591 -5.669 1.00 0.00 O ATOM 89 CB LEU A 9 -7.826 -7.662 -4.452 1.00 0.00 C ATOM 90 CG LEU A 9 -9.008 -8.608 -4.669 1.00 0.00 C ATOM 91 CD1 LEU A 9 -9.592 -9.047 -3.335 1.00 0.00 C ATOM 92 CD2 LEU A 9 -10.074 -7.942 -5.526 1.00 0.00 C ATOM 0 H LEU A 9 -6.581 -7.816 -2.100 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.415 -9.268 -4.673 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.076 -6.981 -3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.703 -7.055 -5.349 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.649 -9.493 -5.194 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.432 -9.720 -3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.827 -9.564 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.936 -8.172 -2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.907 -8.630 -5.670 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.430 -7.040 -5.028 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.650 -7.678 -6.495 1.00 0.00 H new ATOM 104 N TYR A 10 -4.979 -6.468 -3.729 1.00 0.00 N ATOM 105 CA TYR A 10 -3.898 -5.539 -4.037 1.00 0.00 C ATOM 106 C TYR A 10 -2.541 -6.155 -3.708 1.00 0.00 C ATOM 107 O TYR A 10 -2.390 -6.852 -2.705 1.00 0.00 O ATOM 108 CB TYR A 10 -4.081 -4.235 -3.259 1.00 0.00 C ATOM 109 CG TYR A 10 -5.396 -3.543 -3.537 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.558 -3.925 -2.876 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.478 -2.509 -4.461 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.762 -3.297 -3.128 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.678 -1.874 -4.717 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.817 -2.271 -4.049 1.00 0.00 C ATOM 115 OH TYR A 10 -9.014 -1.642 -4.303 1.00 0.00 O ATOM 0 H TYR A 10 -5.419 -6.317 -2.821 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.930 -5.324 -5.105 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.009 -4.445 -2.192 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.264 -3.557 -3.506 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.518 -4.726 -2.153 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.589 -2.196 -4.988 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.656 -3.607 -2.607 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.724 -1.070 -5.437 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.572 -1.664 -3.498 1.00 0.00 H new ATOM 125 N ASP A 11 -1.557 -5.890 -4.561 1.00 0.00 N ATOM 126 CA ASP A 11 -0.212 -6.416 -4.362 1.00 0.00 C ATOM 127 C ASP A 11 0.828 -5.305 -4.478 1.00 0.00 C ATOM 128 O ASP A 11 0.788 -4.498 -5.407 1.00 0.00 O ATOM 129 CB ASP A 11 0.084 -7.517 -5.381 1.00 0.00 C ATOM 130 CG ASP A 11 -0.222 -7.089 -6.802 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.288 -5.867 -7.053 1.00 0.00 O ATOM 132 OD2 ASP A 11 -0.396 -7.975 -7.664 1.00 0.00 O ATOM 0 H ASP A 11 -1.666 -5.314 -5.396 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.158 -6.837 -3.358 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.134 -7.802 -5.309 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.504 -8.402 -5.137 1.00 0.00 H new ATOM 137 N CYS A 12 1.757 -5.270 -3.529 1.00 0.00 N ATOM 138 CA CYS A 12 2.807 -4.258 -3.523 1.00 0.00 C ATOM 139 C CYS A 12 3.909 -4.612 -4.517 1.00 0.00 C ATOM 140 O CYS A 12 4.566 -5.646 -4.390 1.00 0.00 O ATOM 141 CB CYS A 12 3.398 -4.115 -2.119 1.00 0.00 C ATOM 142 SG CYS A 12 4.252 -2.532 -1.830 1.00 0.00 S ATOM 0 H CYS A 12 1.804 -5.931 -2.754 1.00 0.00 H new ATOM 0 HA CYS A 12 2.364 -3.308 -3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.598 -4.223 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.100 -4.931 -1.947 1.00 0.00 H new ATOM 147 N HIS A 13 4.106 -3.747 -5.506 1.00 0.00 N ATOM 148 CA HIS A 13 5.130 -3.967 -6.522 1.00 0.00 C ATOM 149 C HIS A 13 6.482 -3.436 -6.055 1.00 0.00 C ATOM 150 O HIS A 13 7.302 -3.002 -6.865 1.00 0.00 O ATOM 151 CB HIS A 13 4.729 -3.292 -7.834 1.00 0.00 C ATOM 152 CG HIS A 13 4.562 -1.808 -7.719 1.00 0.00 C ATOM 153 ND1 HIS A 13 3.358 -1.168 -7.921 1.00 0.00 N ATOM 154 CD2 HIS A 13 5.457 -0.838 -7.418 1.00 0.00 C ATOM 155 CE1 HIS A 13 3.519 0.132 -7.751 1.00 0.00 C ATOM 156 NE2 HIS A 13 4.783 0.359 -7.445 1.00 0.00 N ATOM 0 H HIS A 13 3.571 -2.887 -5.626 1.00 0.00 H new ATOM 0 HA HIS A 13 5.219 -5.041 -6.687 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.485 -3.507 -8.589 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.794 -3.728 -8.186 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.505 -0.979 -7.198 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.748 0.882 -7.846 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.193 1.274 -7.259 1.00 0.00 H new ATOM 164 N ILE A 14 6.707 -3.473 -4.746 1.00 0.00 N ATOM 165 CA ILE A 14 7.959 -2.996 -4.173 1.00 0.00 C ATOM 166 C ILE A 14 8.612 -4.069 -3.309 1.00 0.00 C ATOM 167 O ILE A 14 9.801 -4.356 -3.449 1.00 0.00 O ATOM 168 CB ILE A 14 7.743 -1.729 -3.324 1.00 0.00 C ATOM 169 CG1 ILE A 14 7.061 -0.641 -4.156 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.069 -1.229 -2.772 1.00 0.00 C ATOM 171 CD1 ILE A 14 7.999 0.067 -5.109 1.00 0.00 C ATOM 0 H ILE A 14 6.038 -3.828 -4.063 1.00 0.00 H new ATOM 0 HA ILE A 14 8.617 -2.756 -5.008 1.00 0.00 H new ATOM 0 HB ILE A 14 7.094 -1.978 -2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.246 -1.088 -4.726 1.00 0.00 H new ATOM 0 HG13 ILE A 14 6.616 0.093 -3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 14 8.900 -0.333 -2.174 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.518 -2.002 -2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.741 -0.993 -3.597 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.448 0.825 -5.666 1.00 0.00 H new ATOM 0 HD12 ILE A 14 8.801 0.543 -4.544 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.425 -0.656 -5.804 1.00 0.00 H new ATOM 183 N CYS A 15 7.826 -4.660 -2.415 1.00 0.00 N ATOM 184 CA CYS A 15 8.326 -5.703 -1.528 1.00 0.00 C ATOM 185 C CYS A 15 7.602 -7.023 -1.778 1.00 0.00 C ATOM 186 O CYS A 15 7.753 -7.978 -1.017 1.00 0.00 O ATOM 187 CB CYS A 15 8.154 -5.284 -0.066 1.00 0.00 C ATOM 188 SG CYS A 15 6.486 -4.679 0.342 1.00 0.00 S ATOM 0 H CYS A 15 6.840 -4.434 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 15 9.386 -5.845 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.387 -6.135 0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.879 -4.503 0.165 1.00 0.00 H new ATOM 193 N GLU A 16 6.818 -7.068 -2.850 1.00 0.00 N ATOM 194 CA GLU A 16 6.071 -8.270 -3.201 1.00 0.00 C ATOM 195 C GLU A 16 5.047 -8.608 -2.121 1.00 0.00 C ATOM 196 O GLU A 16 4.760 -9.778 -1.867 1.00 0.00 O ATOM 197 CB GLU A 16 7.025 -9.449 -3.401 1.00 0.00 C ATOM 198 CG GLU A 16 7.527 -9.590 -4.828 1.00 0.00 C ATOM 199 CD GLU A 16 6.550 -10.329 -5.721 1.00 0.00 C ATOM 200 OE1 GLU A 16 5.334 -10.063 -5.620 1.00 0.00 O ATOM 201 OE2 GLU A 16 7.001 -11.175 -6.521 1.00 0.00 O ATOM 0 H GLU A 16 6.684 -6.286 -3.491 1.00 0.00 H new ATOM 0 HA GLU A 16 5.541 -8.079 -4.134 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.879 -9.332 -2.734 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.518 -10.369 -3.110 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.714 -8.599 -5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.480 -10.119 -4.823 1.00 0.00 H new ATOM 208 N ARG A 17 4.501 -7.575 -1.487 1.00 0.00 N ATOM 209 CA ARG A 17 3.510 -7.762 -0.434 1.00 0.00 C ATOM 210 C ARG A 17 2.102 -7.829 -1.017 1.00 0.00 C ATOM 211 O ARG A 17 1.911 -7.683 -2.224 1.00 0.00 O ATOM 212 CB ARG A 17 3.598 -6.624 0.585 1.00 0.00 C ATOM 213 CG ARG A 17 4.559 -6.905 1.730 1.00 0.00 C ATOM 214 CD ARG A 17 4.480 -5.828 2.800 1.00 0.00 C ATOM 215 NE ARG A 17 5.230 -6.191 3.999 1.00 0.00 N ATOM 216 CZ ARG A 17 4.852 -7.146 4.842 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.739 -7.830 4.618 1.00 0.00 N ATOM 218 NH2 ARG A 17 5.589 -7.418 5.911 1.00 0.00 N ATOM 0 H ARG A 17 4.728 -6.600 -1.684 1.00 0.00 H new ATOM 0 HA ARG A 17 3.722 -8.707 0.066 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.911 -5.713 0.074 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.605 -6.435 0.993 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.328 -7.875 2.171 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.577 -6.964 1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.867 -4.891 2.400 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.437 -5.655 3.064 1.00 0.00 H new ATOM 0 HE ARG A 17 6.092 -5.684 4.201 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.170 -7.624 3.797 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.451 -8.563 5.267 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.446 -6.894 6.086 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.298 -8.151 6.558 1.00 0.00 H new ATOM 232 N LYS A 18 1.119 -8.051 -0.151 1.00 0.00 N ATOM 233 CA LYS A 18 -0.273 -8.137 -0.579 1.00 0.00 C ATOM 234 C LYS A 18 -1.207 -7.598 0.499 1.00 0.00 C ATOM 235 O LYS A 18 -1.054 -7.910 1.680 1.00 0.00 O ATOM 236 CB LYS A 18 -0.638 -9.586 -0.907 1.00 0.00 C ATOM 237 CG LYS A 18 -0.408 -9.956 -2.362 1.00 0.00 C ATOM 238 CD LYS A 18 -1.662 -9.748 -3.196 1.00 0.00 C ATOM 239 CE LYS A 18 -1.711 -10.705 -4.377 1.00 0.00 C ATOM 240 NZ LYS A 18 -0.390 -10.819 -5.054 1.00 0.00 N ATOM 0 H LYS A 18 1.260 -8.175 0.852 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.390 -7.527 -1.475 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.051 -10.252 -0.274 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.686 -9.753 -0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.404 -9.353 -2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.095 -10.998 -2.428 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.544 -9.893 -2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.693 -8.720 -3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.029 -11.689 -4.034 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.457 -10.360 -5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.514 -10.701 -6.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.249 -10.081 -4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.020 -11.755 -4.861 1.00 0.00 H new ATOM 254 N PHE A 19 -2.176 -6.787 0.085 1.00 0.00 N ATOM 255 CA PHE A 19 -3.136 -6.205 1.016 1.00 0.00 C ATOM 256 C PHE A 19 -4.564 -6.569 0.622 1.00 0.00 C ATOM 257 O PHE A 19 -4.787 -7.314 -0.332 1.00 0.00 O ATOM 258 CB PHE A 19 -2.978 -4.684 1.060 1.00 0.00 C ATOM 259 CG PHE A 19 -1.600 -4.236 1.455 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.603 -4.096 0.502 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.301 -3.953 2.778 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.666 -3.684 0.863 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.034 -3.540 3.144 1.00 0.00 C ATOM 264 CZ PHE A 19 0.951 -3.405 2.185 1.00 0.00 C ATOM 0 H PHE A 19 -2.317 -6.518 -0.889 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.937 -6.612 2.007 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.218 -4.273 0.079 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.701 -4.272 1.764 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.820 -4.311 -0.534 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.067 -4.056 3.532 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.434 -3.580 0.111 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.186 -3.323 4.179 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.942 -3.082 2.469 1.00 0.00 H new ATOM 274 N LYS A 20 -5.530 -6.036 1.364 1.00 0.00 N ATOM 275 CA LYS A 20 -6.938 -6.302 1.094 1.00 0.00 C ATOM 276 C LYS A 20 -7.567 -5.155 0.310 1.00 0.00 C ATOM 277 O LYS A 20 -8.253 -5.376 -0.688 1.00 0.00 O ATOM 278 CB LYS A 20 -7.698 -6.516 2.404 1.00 0.00 C ATOM 279 CG LYS A 20 -9.055 -7.173 2.220 1.00 0.00 C ATOM 280 CD LYS A 20 -9.520 -7.859 3.494 1.00 0.00 C ATOM 281 CE LYS A 20 -10.412 -9.053 3.190 1.00 0.00 C ATOM 282 NZ LYS A 20 -10.903 -9.709 4.433 1.00 0.00 N ATOM 0 H LYS A 20 -5.363 -5.417 2.157 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.002 -7.208 0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.093 -7.132 3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.834 -5.553 2.897 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.787 -6.422 1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.000 -7.903 1.412 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.654 -8.187 4.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.063 -7.146 4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.262 -8.728 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.859 -9.777 2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.507 -10.518 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.093 -10.042 4.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.453 -9.026 4.992 1.00 0.00 H new ATOM 296 N ASN A 21 -7.328 -3.930 0.767 1.00 0.00 N ATOM 297 CA ASN A 21 -7.871 -2.749 0.107 1.00 0.00 C ATOM 298 C ASN A 21 -6.757 -1.914 -0.517 1.00 0.00 C ATOM 299 O ASN A 21 -5.582 -2.093 -0.199 1.00 0.00 O ATOM 300 CB ASN A 21 -8.661 -1.900 1.105 1.00 0.00 C ATOM 301 CG ASN A 21 -8.063 -1.938 2.498 1.00 0.00 C ATOM 302 OD1 ASN A 21 -6.929 -1.510 2.711 1.00 0.00 O ATOM 303 ND2 ASN A 21 -8.826 -2.454 3.456 1.00 0.00 N ATOM 0 H ASN A 21 -6.762 -3.730 1.592 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.540 -3.082 -0.687 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.693 -0.868 0.755 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.691 -2.255 1.145 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.477 -2.507 4.413 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.761 -2.797 3.234 1.00 0.00 H new ATOM 310 N GLU A 22 -7.137 -1.002 -1.408 1.00 0.00 N ATOM 311 CA GLU A 22 -6.169 -0.141 -2.077 1.00 0.00 C ATOM 312 C GLU A 22 -5.463 0.767 -1.073 1.00 0.00 C ATOM 313 O GLU A 22 -4.319 1.172 -1.283 1.00 0.00 O ATOM 314 CB GLU A 22 -6.862 0.706 -3.147 1.00 0.00 C ATOM 315 CG GLU A 22 -5.902 1.317 -4.155 1.00 0.00 C ATOM 316 CD GLU A 22 -6.465 2.559 -4.817 1.00 0.00 C ATOM 317 OE1 GLU A 22 -6.830 3.506 -4.088 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.541 2.586 -6.063 1.00 0.00 O ATOM 0 H GLU A 22 -8.106 -0.841 -1.682 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.423 -0.777 -2.553 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.586 0.087 -3.676 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.422 1.505 -2.660 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.967 1.569 -3.654 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.665 0.578 -4.920 1.00 0.00 H new ATOM 325 N LEU A 23 -6.153 1.083 0.017 1.00 0.00 N ATOM 326 CA LEU A 23 -5.594 1.943 1.054 1.00 0.00 C ATOM 327 C LEU A 23 -4.473 1.231 1.805 1.00 0.00 C ATOM 328 O LEU A 23 -3.344 1.719 1.863 1.00 0.00 O ATOM 329 CB LEU A 23 -6.688 2.372 2.033 1.00 0.00 C ATOM 330 CG LEU A 23 -6.208 2.946 3.367 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.618 4.334 3.169 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.349 2.988 4.372 1.00 0.00 C ATOM 0 H LEU A 23 -7.101 0.757 0.206 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.179 2.829 0.573 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.314 3.118 1.543 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.322 1.510 2.239 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.428 2.294 3.761 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.282 4.727 4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.772 4.275 2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.377 4.996 2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.988 3.399 5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.151 3.616 3.985 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.726 1.979 4.537 1.00 0.00 H new ATOM 344 N ASP A 24 -4.792 0.076 2.378 1.00 0.00 N ATOM 345 CA ASP A 24 -3.812 -0.705 3.123 1.00 0.00 C ATOM 346 C ASP A 24 -2.530 -0.881 2.315 1.00 0.00 C ATOM 347 O ASP A 24 -1.436 -0.955 2.875 1.00 0.00 O ATOM 348 CB ASP A 24 -4.390 -2.072 3.490 1.00 0.00 C ATOM 349 CG ASP A 24 -5.317 -2.006 4.688 1.00 0.00 C ATOM 350 OD1 ASP A 24 -5.027 -1.226 5.619 1.00 0.00 O ATOM 351 OD2 ASP A 24 -6.331 -2.735 4.695 1.00 0.00 O ATOM 0 H ASP A 24 -5.722 -0.340 2.341 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.572 -0.164 4.038 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.934 -2.475 2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.574 -2.763 3.703 1.00 0.00 H new ATOM 356 N ARG A 25 -2.673 -0.949 0.995 1.00 0.00 N ATOM 357 CA ARG A 25 -1.527 -1.119 0.110 1.00 0.00 C ATOM 358 C ARG A 25 -0.898 0.229 -0.231 1.00 0.00 C ATOM 359 O ARG A 25 0.324 0.372 -0.231 1.00 0.00 O ATOM 360 CB ARG A 25 -1.949 -1.836 -1.174 1.00 0.00 C ATOM 361 CG ARG A 25 -0.781 -2.380 -1.980 1.00 0.00 C ATOM 362 CD ARG A 25 -0.244 -1.341 -2.953 1.00 0.00 C ATOM 363 NE ARG A 25 -1.256 -0.924 -3.920 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.967 -0.381 -5.098 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.296 -0.192 -5.452 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.944 -0.027 -5.924 1.00 0.00 N ATOM 0 H ARG A 25 -3.571 -0.889 0.515 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.785 -1.725 0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.617 -2.658 -0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.518 -1.145 -1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.015 -2.693 -1.304 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.098 -3.266 -2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.107 -0.471 -2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.617 -1.750 -3.482 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.238 -1.057 -3.678 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.049 -0.464 -4.820 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.515 0.225 -6.357 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.917 -0.172 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.722 0.390 -6.828 1.00 0.00 H new ATOM 380 N ASP A 26 -1.742 1.213 -0.520 1.00 0.00 N ATOM 381 CA ASP A 26 -1.270 2.550 -0.862 1.00 0.00 C ATOM 382 C ASP A 26 -0.526 3.180 0.311 1.00 0.00 C ATOM 383 O ASP A 26 0.671 3.457 0.223 1.00 0.00 O ATOM 384 CB ASP A 26 -2.444 3.439 -1.274 1.00 0.00 C ATOM 385 CG ASP A 26 -2.726 3.374 -2.762 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.418 2.332 -3.379 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.253 4.364 -3.311 1.00 0.00 O ATOM 0 H ASP A 26 -2.757 1.110 -0.524 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.580 2.461 -1.701 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.335 3.136 -0.725 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.231 4.470 -0.992 1.00 0.00 H new ATOM 392 N ARG A 27 -1.242 3.404 1.407 1.00 0.00 N ATOM 393 CA ARG A 27 -0.650 4.004 2.597 1.00 0.00 C ATOM 394 C ARG A 27 0.673 3.328 2.946 1.00 0.00 C ATOM 395 O ARG A 27 1.548 3.934 3.565 1.00 0.00 O ATOM 396 CB ARG A 27 -1.615 3.901 3.780 1.00 0.00 C ATOM 397 CG ARG A 27 -1.706 2.504 4.372 1.00 0.00 C ATOM 398 CD ARG A 27 -1.994 2.550 5.865 1.00 0.00 C ATOM 399 NE ARG A 27 -0.769 2.547 6.659 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.710 2.125 7.918 1.00 0.00 C ATOM 401 NH1 ARG A 27 -1.801 1.674 8.521 1.00 0.00 N ATOM 402 NH2 ARG A 27 0.443 2.154 8.575 1.00 0.00 N ATOM 0 H ARG A 27 -2.233 3.179 1.496 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.456 5.056 2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.298 4.596 4.558 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.608 4.215 3.457 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.492 1.943 3.866 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.771 1.972 4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.573 3.444 6.095 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.608 1.693 6.142 1.00 0.00 H new ATOM 0 HE ARG A 27 0.088 2.887 6.224 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.688 1.650 8.019 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.753 1.351 9.487 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.284 2.500 8.114 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.488 1.830 9.541 1.00 0.00 H new ATOM 416 N HIS A 28 0.812 2.068 2.545 1.00 0.00 N ATOM 417 CA HIS A 28 2.028 1.309 2.815 1.00 0.00 C ATOM 418 C HIS A 28 3.177 1.795 1.936 1.00 0.00 C ATOM 419 O HIS A 28 4.290 2.009 2.416 1.00 0.00 O ATOM 420 CB HIS A 28 1.786 -0.182 2.580 1.00 0.00 C ATOM 421 CG HIS A 28 3.041 -0.960 2.327 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.979 -1.213 3.305 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.509 -1.542 1.199 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.971 -1.917 2.789 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.710 -2.130 1.512 1.00 0.00 N ATOM 0 H HIS A 28 0.098 1.551 2.032 1.00 0.00 H new ATOM 0 HA HIS A 28 2.301 1.465 3.859 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.278 -0.601 3.449 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.115 -0.303 1.729 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.917 -0.905 4.275 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.028 -1.544 0.232 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.846 -2.260 3.321 1.00 0.00 H new ATOM 433 N MET A 29 2.900 1.965 0.648 1.00 0.00 N ATOM 434 CA MET A 29 3.911 2.425 -0.297 1.00 0.00 C ATOM 435 C MET A 29 4.723 3.574 0.293 1.00 0.00 C ATOM 436 O MET A 29 5.892 3.761 -0.048 1.00 0.00 O ATOM 437 CB MET A 29 3.253 2.870 -1.605 1.00 0.00 C ATOM 438 CG MET A 29 2.451 1.772 -2.285 1.00 0.00 C ATOM 439 SD MET A 29 3.483 0.403 -2.845 1.00 0.00 S ATOM 440 CE MET A 29 4.138 1.075 -4.371 1.00 0.00 C ATOM 0 H MET A 29 1.984 1.791 0.234 1.00 0.00 H new ATOM 0 HA MET A 29 4.585 1.594 -0.502 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.596 3.716 -1.403 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.025 3.222 -2.289 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.699 1.395 -1.592 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.917 2.192 -3.138 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.604 0.277 -4.949 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.328 1.518 -4.951 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.881 1.839 -4.143 1.00 0.00 H new ATOM 450 N LEU A 30 4.098 4.340 1.180 1.00 0.00 N ATOM 451 CA LEU A 30 4.763 5.472 1.817 1.00 0.00 C ATOM 452 C LEU A 30 6.046 5.028 2.512 1.00 0.00 C ATOM 453 O LEU A 30 7.079 5.689 2.413 1.00 0.00 O ATOM 454 CB LEU A 30 3.826 6.136 2.827 1.00 0.00 C ATOM 455 CG LEU A 30 2.397 6.396 2.347 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.550 6.963 3.476 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.399 7.340 1.154 1.00 0.00 C ATOM 0 H LEU A 30 3.132 4.198 1.475 1.00 0.00 H new ATOM 0 HA LEU A 30 5.022 6.193 1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.780 5.509 3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.265 7.087 3.129 1.00 0.00 H new ATOM 0 HG LEU A 30 1.961 5.447 2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.537 7.142 3.116 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.522 6.252 4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.984 7.902 3.820 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.374 7.514 0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.854 8.288 1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.970 6.895 0.339 1.00 0.00 H new ATOM 469 N VAL A 31 5.973 3.902 3.216 1.00 0.00 N ATOM 470 CA VAL A 31 7.129 3.367 3.925 1.00 0.00 C ATOM 471 C VAL A 31 8.341 3.270 3.005 1.00 0.00 C ATOM 472 O VAL A 31 9.484 3.312 3.461 1.00 0.00 O ATOM 473 CB VAL A 31 6.832 1.975 4.513 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.506 1.982 5.258 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.830 0.922 3.415 1.00 0.00 C ATOM 0 H VAL A 31 5.125 3.343 3.310 1.00 0.00 H new ATOM 0 HA VAL A 31 7.349 4.058 4.739 1.00 0.00 H new ATOM 0 HB VAL A 31 7.620 1.725 5.224 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.313 0.990 5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.549 2.707 6.071 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.704 2.254 4.571 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.618 -0.055 3.849 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.064 1.166 2.679 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.806 0.900 2.930 1.00 0.00 H new ATOM 485 N HIS A 32 8.084 3.140 1.708 1.00 0.00 N ATOM 486 CA HIS A 32 9.154 3.038 0.722 1.00 0.00 C ATOM 487 C HIS A 32 9.628 4.422 0.289 1.00 0.00 C ATOM 488 O HIS A 32 10.825 4.659 0.134 1.00 0.00 O ATOM 489 CB HIS A 32 8.681 2.244 -0.496 1.00 0.00 C ATOM 490 CG HIS A 32 8.181 0.873 -0.159 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.859 0.007 0.673 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.061 0.219 -0.546 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.179 -1.120 0.782 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.083 -1.017 0.052 1.00 0.00 N ATOM 0 H HIS A 32 7.144 3.103 1.315 1.00 0.00 H new ATOM 0 HA HIS A 32 9.991 2.515 1.184 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.887 2.799 -0.995 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.504 2.158 -1.205 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.748 0.206 1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.293 0.599 -1.203 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.470 -1.979 1.368 1.00 0.00 H new ATOM 502 N GLY A 33 8.679 5.333 0.095 1.00 0.00 N ATOM 503 CA GLY A 33 9.019 6.682 -0.320 1.00 0.00 C ATOM 504 C GLY A 33 10.320 7.165 0.290 1.00 0.00 C ATOM 505 O GLY A 33 11.103 7.852 -0.366 1.00 0.00 O ATOM 0 H GLY A 33 7.681 5.161 0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.096 6.716 -1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.214 7.360 -0.036 1.00 0.00 H new ATOM 509 N ASP A 34 10.550 6.807 1.548 1.00 0.00 N ATOM 510 CA ASP A 34 11.765 7.209 2.247 1.00 0.00 C ATOM 511 C ASP A 34 12.543 5.989 2.732 1.00 0.00 C ATOM 512 O ASP A 34 12.492 5.635 3.910 1.00 0.00 O ATOM 513 CB ASP A 34 11.422 8.114 3.432 1.00 0.00 C ATOM 514 CG ASP A 34 10.224 7.614 4.214 1.00 0.00 C ATOM 515 OD1 ASP A 34 10.285 6.479 4.732 1.00 0.00 O ATOM 516 OD2 ASP A 34 9.226 8.358 4.310 1.00 0.00 O ATOM 0 H ASP A 34 9.911 6.239 2.105 1.00 0.00 H new ATOM 0 HA ASP A 34 12.391 7.762 1.546 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.284 8.180 4.096 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.221 9.122 3.069 1.00 0.00 H new ATOM 521 N LYS A 35 13.260 5.349 1.815 1.00 0.00 N ATOM 522 CA LYS A 35 14.049 4.169 2.147 1.00 0.00 C ATOM 523 C LYS A 35 15.161 4.516 3.132 1.00 0.00 C ATOM 524 O LYS A 35 15.407 3.782 4.089 1.00 0.00 O ATOM 525 CB LYS A 35 14.649 3.558 0.879 1.00 0.00 C ATOM 526 CG LYS A 35 15.604 2.408 1.151 1.00 0.00 C ATOM 527 CD LYS A 35 14.868 1.182 1.664 1.00 0.00 C ATOM 528 CE LYS A 35 15.752 0.341 2.573 1.00 0.00 C ATOM 529 NZ LYS A 35 15.193 -1.023 2.783 1.00 0.00 N ATOM 0 H LYS A 35 13.311 5.628 0.835 1.00 0.00 H new ATOM 0 HA LYS A 35 13.387 3.441 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 35 13.841 3.204 0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 35 15.177 4.335 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 35 16.141 2.155 0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 35 16.350 2.718 1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.976 1.493 2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 35 14.533 0.578 0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 35 16.749 0.262 2.139 1.00 0.00 H new ATOM 0 HE3 LYS A 35 15.862 0.840 3.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 15.824 -1.564 3.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 14.253 -0.949 3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 15.111 -1.509 1.867 1.00 0.00 H new ATOM 543 N TRP A 36 15.828 5.639 2.891 1.00 0.00 N ATOM 544 CA TRP A 36 16.913 6.085 3.759 1.00 0.00 C ATOM 545 C TRP A 36 16.450 6.169 5.209 1.00 0.00 C ATOM 546 O TRP A 36 15.927 7.206 5.614 1.00 0.00 O ATOM 547 CB TRP A 36 17.436 7.446 3.297 1.00 0.00 C ATOM 548 CG TRP A 36 18.433 7.351 2.182 1.00 0.00 C ATOM 549 CD1 TRP A 36 18.195 6.938 0.903 1.00 0.00 C ATOM 550 CD2 TRP A 36 19.826 7.675 2.249 1.00 0.00 C ATOM 551 NE1 TRP A 36 19.356 6.986 0.169 1.00 0.00 N ATOM 552 CE2 TRP A 36 20.371 7.436 0.972 1.00 0.00 C ATOM 553 CE3 TRP A 36 20.666 8.146 3.262 1.00 0.00 C ATOM 554 CZ2 TRP A 36 21.716 7.650 0.685 1.00 0.00 C ATOM 555 CZ3 TRP A 36 22.001 8.359 2.975 1.00 0.00 C ATOM 556 CH2 TRP A 36 22.516 8.112 1.695 1.00 0.00 C ATOM 0 H TRP A 36 15.637 6.257 2.103 1.00 0.00 H new ATOM 0 HA TRP A 36 17.719 5.354 3.697 1.00 0.00 H new ATOM 0 HB2 TRP A 36 16.595 8.059 2.972 1.00 0.00 H new ATOM 0 HB3 TRP A 36 17.895 7.957 4.143 1.00 0.00 H new ATOM 0 HD1 TRP A 36 17.235 6.620 0.523 1.00 0.00 H new ATOM 0 HE1 TRP A 36 19.447 6.729 -0.814 1.00 0.00 H new ATOM 0 HE3 TRP A 36 20.279 8.340 4.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 22.115 7.458 -0.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 22.659 8.722 3.751 1.00 0.00 H new ATOM 0 HH2 TRP A 36 23.564 8.290 1.502 1.00 0.00 H new TER 567 TRP A 36 HETATM 568 ZN ZN A 181 5.873 -2.632 -0.158 1.00 0.00 ZN