USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot -135:sc= -0.142 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.183 K(o=-0.33,f=1.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 52:sc= 1.02 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= -0.105 USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -0.773 (180deg=-1.82!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0478 K(o=-0.048,f=-3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.68! C(o=-1.7!,f=-4.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.13 K(o=-0.13,f=-2.1!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.769 -29.729 -5.394 1.00 0.00 N ATOM 2 CA GLY A 1 7.451 -29.737 -3.978 1.00 0.00 C ATOM 3 C GLY A 1 6.936 -28.396 -3.493 1.00 0.00 C ATOM 4 O GLY A 1 7.470 -27.826 -2.542 1.00 0.00 O ATOM 0 H1 GLY A 1 8.117 -30.667 -5.677 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.915 -29.497 -5.940 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.504 -29.017 -5.581 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.702 -30.504 -3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.341 -30.008 -3.410 1.00 0.00 H new ATOM 8 N SER A 2 5.896 -27.891 -4.148 1.00 0.00 N ATOM 9 CA SER A 2 5.312 -26.606 -3.782 1.00 0.00 C ATOM 10 C SER A 2 3.795 -26.715 -3.655 1.00 0.00 C ATOM 11 O SER A 2 3.061 -26.448 -4.606 1.00 0.00 O ATOM 12 CB SER A 2 5.673 -25.543 -4.821 1.00 0.00 C ATOM 13 OG SER A 2 5.127 -25.863 -6.089 1.00 0.00 O ATOM 0 H SER A 2 5.440 -28.352 -4.935 1.00 0.00 H new ATOM 0 HA SER A 2 5.720 -26.312 -2.815 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.301 -24.571 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.757 -25.459 -4.899 1.00 0.00 H new ATOM 0 HG SER A 2 4.168 -26.042 -5.997 1.00 0.00 H new ATOM 19 N SER A 3 3.334 -27.109 -2.472 1.00 0.00 N ATOM 20 CA SER A 3 1.905 -27.257 -2.220 1.00 0.00 C ATOM 21 C SER A 3 1.489 -26.477 -0.977 1.00 0.00 C ATOM 22 O SER A 3 0.708 -26.960 -0.159 1.00 0.00 O ATOM 23 CB SER A 3 1.546 -28.735 -2.052 1.00 0.00 C ATOM 24 OG SER A 3 1.538 -29.403 -3.302 1.00 0.00 O ATOM 0 H SER A 3 3.929 -27.331 -1.674 1.00 0.00 H new ATOM 0 HA SER A 3 1.366 -26.854 -3.078 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.263 -29.213 -1.385 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.566 -28.823 -1.583 1.00 0.00 H new ATOM 0 HG SER A 3 1.308 -30.346 -3.168 1.00 0.00 H new ATOM 30 N GLY A 4 2.018 -25.264 -0.842 1.00 0.00 N ATOM 31 CA GLY A 4 1.691 -24.435 0.303 1.00 0.00 C ATOM 32 C GLY A 4 2.853 -23.566 0.741 1.00 0.00 C ATOM 33 O GLY A 4 4.009 -23.984 0.673 1.00 0.00 O ATOM 0 H GLY A 4 2.667 -24.841 -1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.840 -23.801 0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.385 -25.072 1.133 1.00 0.00 H new ATOM 37 N SER A 5 2.547 -22.353 1.190 1.00 0.00 N ATOM 38 CA SER A 5 3.576 -21.421 1.635 1.00 0.00 C ATOM 39 C SER A 5 3.104 -20.632 2.853 1.00 0.00 C ATOM 40 O SER A 5 1.932 -20.688 3.227 1.00 0.00 O ATOM 41 CB SER A 5 3.947 -20.460 0.504 1.00 0.00 C ATOM 42 OG SER A 5 5.291 -20.027 0.623 1.00 0.00 O ATOM 0 H SER A 5 1.595 -21.993 1.255 1.00 0.00 H new ATOM 0 HA SER A 5 4.457 -21.998 1.916 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.804 -20.953 -0.458 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.281 -19.597 0.522 1.00 0.00 H new ATOM 0 HG SER A 5 5.504 -19.415 -0.112 1.00 0.00 H new ATOM 48 N SER A 6 4.025 -19.897 3.468 1.00 0.00 N ATOM 49 CA SER A 6 3.706 -19.100 4.646 1.00 0.00 C ATOM 50 C SER A 6 2.522 -18.177 4.373 1.00 0.00 C ATOM 51 O SER A 6 2.617 -17.248 3.571 1.00 0.00 O ATOM 52 CB SER A 6 4.921 -18.275 5.075 1.00 0.00 C ATOM 53 OG SER A 6 5.818 -19.053 5.849 1.00 0.00 O ATOM 0 H SER A 6 4.999 -19.837 3.170 1.00 0.00 H new ATOM 0 HA SER A 6 3.436 -19.782 5.452 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.434 -17.892 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.592 -17.411 5.653 1.00 0.00 H new ATOM 0 HG SER A 6 6.587 -18.504 6.109 1.00 0.00 H new ATOM 59 N GLY A 7 1.406 -18.441 5.046 1.00 0.00 N ATOM 60 CA GLY A 7 0.219 -17.626 4.862 1.00 0.00 C ATOM 61 C GLY A 7 -0.424 -17.836 3.506 1.00 0.00 C ATOM 62 O GLY A 7 0.263 -17.886 2.485 1.00 0.00 O ATOM 0 H GLY A 7 1.303 -19.204 5.715 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.504 -17.861 5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.483 -16.575 4.977 1.00 0.00 H new ATOM 66 N THR A 8 -1.748 -17.960 3.493 1.00 0.00 N ATOM 67 CA THR A 8 -2.484 -18.169 2.252 1.00 0.00 C ATOM 68 C THR A 8 -2.381 -16.951 1.341 1.00 0.00 C ATOM 69 O THR A 8 -1.996 -17.065 0.178 1.00 0.00 O ATOM 70 CB THR A 8 -3.970 -18.469 2.525 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.544 -17.422 3.315 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.131 -19.800 3.243 1.00 0.00 C ATOM 0 H THR A 8 -2.332 -17.919 4.328 1.00 0.00 H new ATOM 0 HA THR A 8 -2.033 -19.029 1.756 1.00 0.00 H new ATOM 0 HB THR A 8 -4.488 -18.527 1.568 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.489 -17.619 3.483 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.189 -19.990 3.425 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.720 -20.599 2.625 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.600 -19.767 4.194 1.00 0.00 H new ATOM 80 N GLY A 9 -2.729 -15.785 1.877 1.00 0.00 N ATOM 81 CA GLY A 9 -2.668 -14.563 1.098 1.00 0.00 C ATOM 82 C GLY A 9 -4.043 -14.040 0.731 1.00 0.00 C ATOM 83 O GLY A 9 -4.422 -14.043 -0.440 1.00 0.00 O ATOM 0 H GLY A 9 -3.052 -15.665 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.132 -13.801 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.097 -14.744 0.188 1.00 0.00 H new ATOM 87 N GLU A 10 -4.791 -13.592 1.734 1.00 0.00 N ATOM 88 CA GLU A 10 -6.133 -13.067 1.510 1.00 0.00 C ATOM 89 C GLU A 10 -6.143 -11.544 1.602 1.00 0.00 C ATOM 90 O GLU A 10 -6.510 -10.975 2.631 1.00 0.00 O ATOM 91 CB GLU A 10 -7.112 -13.657 2.527 1.00 0.00 C ATOM 92 CG GLU A 10 -7.439 -15.120 2.280 1.00 0.00 C ATOM 93 CD GLU A 10 -7.967 -15.817 3.518 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.455 -15.534 4.622 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.892 -16.646 3.384 1.00 0.00 O ATOM 0 H GLU A 10 -4.491 -13.582 2.709 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.446 -13.355 0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.691 -13.551 3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.036 -13.079 2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.179 -15.193 1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.543 -15.635 1.932 1.00 0.00 H new ATOM 102 N LYS A 11 -5.737 -10.889 0.520 1.00 0.00 N ATOM 103 CA LYS A 11 -5.700 -9.432 0.475 1.00 0.00 C ATOM 104 C LYS A 11 -5.644 -8.932 -0.965 1.00 0.00 C ATOM 105 O LYS A 11 -4.961 -9.500 -1.818 1.00 0.00 O ATOM 106 CB LYS A 11 -4.491 -8.909 1.255 1.00 0.00 C ATOM 107 CG LYS A 11 -3.206 -9.663 0.963 1.00 0.00 C ATOM 108 CD LYS A 11 -2.448 -9.044 -0.199 1.00 0.00 C ATOM 109 CE LYS A 11 -1.589 -10.074 -0.917 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.283 -9.664 -2.315 1.00 0.00 N ATOM 0 H LYS A 11 -5.428 -11.345 -0.339 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.614 -9.056 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.345 -7.855 1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.704 -8.970 2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.574 -9.665 1.851 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.437 -10.703 0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.155 -8.604 -0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.817 -8.234 0.167 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.658 -10.216 -0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.104 -11.034 -0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.609 -10.401 -2.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.769 -8.770 -2.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.257 -9.535 -2.422 1.00 0.00 H new ATOM 124 N PRO A 12 -6.376 -7.844 -1.244 1.00 0.00 N ATOM 125 CA PRO A 12 -6.425 -7.243 -2.580 1.00 0.00 C ATOM 126 C PRO A 12 -5.108 -6.576 -2.963 1.00 0.00 C ATOM 127 O PRO A 12 -4.767 -6.487 -4.143 1.00 0.00 O ATOM 128 CB PRO A 12 -7.538 -6.200 -2.460 1.00 0.00 C ATOM 129 CG PRO A 12 -7.581 -5.857 -1.011 1.00 0.00 C ATOM 130 CD PRO A 12 -7.214 -7.116 -0.276 1.00 0.00 C ATOM 0 HA PRO A 12 -6.603 -7.988 -3.356 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.324 -5.321 -3.069 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.493 -6.599 -2.801 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.883 -5.053 -0.780 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.573 -5.511 -0.721 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.670 -6.900 0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.097 -7.691 0.003 1.00 0.00 H new ATOM 138 N PHE A 13 -4.373 -6.108 -1.960 1.00 0.00 N ATOM 139 CA PHE A 13 -3.094 -5.448 -2.192 1.00 0.00 C ATOM 140 C PHE A 13 -2.084 -5.824 -1.113 1.00 0.00 C ATOM 141 O PHE A 13 -2.457 -6.162 0.010 1.00 0.00 O ATOM 142 CB PHE A 13 -3.279 -3.930 -2.227 1.00 0.00 C ATOM 143 CG PHE A 13 -4.470 -3.489 -3.028 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.360 -3.258 -4.389 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.701 -3.305 -2.419 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.455 -2.853 -5.130 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.800 -2.900 -3.153 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.676 -2.672 -4.510 1.00 0.00 C ATOM 0 H PHE A 13 -4.641 -6.174 -0.978 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.710 -5.783 -3.156 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.381 -3.561 -1.206 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.382 -3.472 -2.643 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.407 -3.396 -4.878 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.803 -3.480 -1.358 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.356 -2.679 -6.191 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.754 -2.762 -2.666 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.533 -2.353 -5.085 1.00 0.00 H new ATOM 158 N GLU A 14 -0.802 -5.764 -1.463 1.00 0.00 N ATOM 159 CA GLU A 14 0.262 -6.100 -0.524 1.00 0.00 C ATOM 160 C GLU A 14 1.441 -5.143 -0.673 1.00 0.00 C ATOM 161 O GLU A 14 1.704 -4.628 -1.761 1.00 0.00 O ATOM 162 CB GLU A 14 0.729 -7.540 -0.742 1.00 0.00 C ATOM 163 CG GLU A 14 1.538 -8.099 0.416 1.00 0.00 C ATOM 164 CD GLU A 14 1.891 -9.562 0.228 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.144 -9.969 -0.925 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.914 -10.300 1.236 1.00 0.00 O ATOM 0 H GLU A 14 -0.476 -5.486 -2.389 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.136 -6.004 0.486 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.142 -8.175 -0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.331 -7.584 -1.650 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.454 -7.519 0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.972 -7.981 1.340 1.00 0.00 H new ATOM 173 N CYS A 15 2.149 -4.909 0.427 1.00 0.00 N ATOM 174 CA CYS A 15 3.300 -4.014 0.420 1.00 0.00 C ATOM 175 C CYS A 15 4.467 -4.634 -0.343 1.00 0.00 C ATOM 176 O CYS A 15 4.399 -5.785 -0.773 1.00 0.00 O ATOM 177 CB CYS A 15 3.728 -3.689 1.853 1.00 0.00 C ATOM 178 SG CYS A 15 4.481 -2.042 2.049 1.00 0.00 S ATOM 0 H CYS A 15 1.946 -5.327 1.335 1.00 0.00 H new ATOM 0 HA CYS A 15 3.009 -3.092 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.858 -3.759 2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.439 -4.444 2.188 1.00 0.00 H new ATOM 183 N SER A 16 5.536 -3.862 -0.506 1.00 0.00 N ATOM 184 CA SER A 16 6.717 -4.333 -1.220 1.00 0.00 C ATOM 185 C SER A 16 7.897 -4.500 -0.268 1.00 0.00 C ATOM 186 O SER A 16 8.753 -5.361 -0.468 1.00 0.00 O ATOM 187 CB SER A 16 7.085 -3.358 -2.340 1.00 0.00 C ATOM 188 OG SER A 16 8.312 -3.721 -2.949 1.00 0.00 O ATOM 0 H SER A 16 5.609 -2.908 -0.153 1.00 0.00 H new ATOM 0 HA SER A 16 6.484 -5.304 -1.656 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.293 -3.344 -3.089 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.160 -2.348 -1.937 1.00 0.00 H new ATOM 0 HG SER A 16 8.524 -3.084 -3.662 1.00 0.00 H new ATOM 194 N GLU A 17 7.935 -3.668 0.769 1.00 0.00 N ATOM 195 CA GLU A 17 9.011 -3.723 1.752 1.00 0.00 C ATOM 196 C GLU A 17 8.708 -4.757 2.833 1.00 0.00 C ATOM 197 O GLU A 17 9.415 -5.756 2.969 1.00 0.00 O ATOM 198 CB GLU A 17 9.219 -2.348 2.390 1.00 0.00 C ATOM 199 CG GLU A 17 10.016 -1.389 1.522 1.00 0.00 C ATOM 200 CD GLU A 17 9.191 -0.799 0.395 1.00 0.00 C ATOM 201 OE1 GLU A 17 7.955 -0.709 0.550 1.00 0.00 O ATOM 202 OE2 GLU A 17 9.780 -0.428 -0.642 1.00 0.00 O ATOM 0 H GLU A 17 7.234 -2.949 0.950 1.00 0.00 H new ATOM 0 HA GLU A 17 9.925 -4.019 1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.246 -1.906 2.606 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.732 -2.473 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.406 -0.582 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.875 -1.913 1.103 1.00 0.00 H new ATOM 209 N CYS A 18 7.651 -4.509 3.601 1.00 0.00 N ATOM 210 CA CYS A 18 7.254 -5.416 4.671 1.00 0.00 C ATOM 211 C CYS A 18 6.221 -6.423 4.174 1.00 0.00 C ATOM 212 O CYS A 18 5.870 -7.366 4.882 1.00 0.00 O ATOM 213 CB CYS A 18 6.685 -4.626 5.852 1.00 0.00 C ATOM 214 SG CYS A 18 5.157 -3.712 5.468 1.00 0.00 S ATOM 0 H CYS A 18 7.055 -3.687 3.502 1.00 0.00 H new ATOM 0 HA CYS A 18 8.139 -5.961 4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.487 -5.314 6.674 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.439 -3.921 6.201 1.00 0.00 H new ATOM 219 N GLN A 19 5.740 -6.216 2.953 1.00 0.00 N ATOM 220 CA GLN A 19 4.748 -7.106 2.362 1.00 0.00 C ATOM 221 C GLN A 19 3.522 -7.227 3.260 1.00 0.00 C ATOM 222 O GLN A 19 2.993 -8.321 3.463 1.00 0.00 O ATOM 223 CB GLN A 19 5.354 -8.489 2.116 1.00 0.00 C ATOM 224 CG GLN A 19 6.470 -8.489 1.084 1.00 0.00 C ATOM 225 CD GLN A 19 5.950 -8.510 -0.339 1.00 0.00 C ATOM 226 OE1 GLN A 19 4.750 -8.665 -0.571 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.851 -8.354 -1.302 1.00 0.00 N ATOM 0 H GLN A 19 6.021 -5.440 2.354 1.00 0.00 H new ATOM 0 HA GLN A 19 4.436 -6.679 1.409 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.741 -8.880 3.057 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.567 -9.168 1.788 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.091 -7.605 1.227 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.109 -9.357 1.246 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.835 -8.229 -1.064 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.559 -8.360 -2.279 1.00 0.00 H new ATOM 236 N LYS A 20 3.074 -6.098 3.798 1.00 0.00 N ATOM 237 CA LYS A 20 1.909 -6.076 4.675 1.00 0.00 C ATOM 238 C LYS A 20 0.622 -6.251 3.875 1.00 0.00 C ATOM 239 O LYS A 20 0.588 -5.991 2.672 1.00 0.00 O ATOM 240 CB LYS A 20 1.860 -4.763 5.459 1.00 0.00 C ATOM 241 CG LYS A 20 0.721 -4.695 6.461 1.00 0.00 C ATOM 242 CD LYS A 20 1.065 -3.797 7.637 1.00 0.00 C ATOM 243 CE LYS A 20 1.985 -4.499 8.624 1.00 0.00 C ATOM 244 NZ LYS A 20 1.220 -5.277 9.639 1.00 0.00 N ATOM 0 H LYS A 20 3.501 -5.185 3.642 1.00 0.00 H new ATOM 0 HA LYS A 20 1.997 -6.907 5.375 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.805 -4.629 5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.766 -3.934 4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.177 -4.322 5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.493 -5.698 6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.545 -2.888 7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.149 -3.493 8.144 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.655 -5.167 8.084 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.609 -3.760 9.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.883 -5.740 10.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.599 -4.636 10.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.644 -5.999 9.161 1.00 0.00 H new ATOM 258 N ALA A 21 -0.434 -6.692 4.550 1.00 0.00 N ATOM 259 CA ALA A 21 -1.724 -6.898 3.903 1.00 0.00 C ATOM 260 C ALA A 21 -2.667 -5.731 4.176 1.00 0.00 C ATOM 261 O ALA A 21 -2.849 -5.322 5.322 1.00 0.00 O ATOM 262 CB ALA A 21 -2.347 -8.204 4.372 1.00 0.00 C ATOM 0 H ALA A 21 -0.422 -6.914 5.546 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.559 -6.953 2.827 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.310 -8.345 3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.686 -9.033 4.120 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.492 -8.171 5.452 1.00 0.00 H new ATOM 268 N PHE A 22 -3.265 -5.200 3.114 1.00 0.00 N ATOM 269 CA PHE A 22 -4.189 -4.079 3.240 1.00 0.00 C ATOM 270 C PHE A 22 -5.534 -4.408 2.598 1.00 0.00 C ATOM 271 O PHE A 22 -5.710 -5.476 2.014 1.00 0.00 O ATOM 272 CB PHE A 22 -3.595 -2.826 2.592 1.00 0.00 C ATOM 273 CG PHE A 22 -2.488 -2.204 3.394 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.173 -2.602 3.209 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.761 -1.222 4.331 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.153 -2.032 3.946 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.744 -0.648 5.071 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.438 -1.053 4.877 1.00 0.00 C ATOM 0 H PHE A 22 -3.126 -5.528 2.158 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.349 -3.890 4.301 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.216 -3.083 1.603 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.387 -2.091 2.449 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.943 -3.366 2.481 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.780 -0.901 4.486 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.867 -2.352 3.794 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.971 0.116 5.800 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.359 -0.605 5.452 1.00 0.00 H new ATOM 288 N ASN A 23 -6.480 -3.481 2.711 1.00 0.00 N ATOM 289 CA ASN A 23 -7.809 -3.672 2.144 1.00 0.00 C ATOM 290 C ASN A 23 -7.973 -2.867 0.858 1.00 0.00 C ATOM 291 O ASN A 23 -8.385 -3.399 -0.173 1.00 0.00 O ATOM 292 CB ASN A 23 -8.882 -3.264 3.155 1.00 0.00 C ATOM 293 CG ASN A 23 -10.285 -3.390 2.593 1.00 0.00 C ATOM 294 OD1 ASN A 23 -10.473 -3.491 1.381 1.00 0.00 O ATOM 295 ND2 ASN A 23 -11.278 -3.385 3.475 1.00 0.00 N ATOM 0 H ASN A 23 -6.350 -2.590 3.190 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.927 -4.729 1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.793 -3.886 4.046 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.710 -2.234 3.467 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.243 -3.467 3.156 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.075 -3.299 4.471 1.00 0.00 H new ATOM 302 N THR A 24 -7.647 -1.580 0.927 1.00 0.00 N ATOM 303 CA THR A 24 -7.758 -0.700 -0.229 1.00 0.00 C ATOM 304 C THR A 24 -6.384 -0.245 -0.708 1.00 0.00 C ATOM 305 O THR A 24 -5.449 -0.121 0.083 1.00 0.00 O ATOM 306 CB THR A 24 -8.615 0.540 0.088 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.033 1.273 1.172 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.037 0.137 0.447 1.00 0.00 C ATOM 0 H THR A 24 -7.304 -1.124 1.772 1.00 0.00 H new ATOM 0 HA THR A 24 -8.243 -1.275 -1.018 1.00 0.00 H new ATOM 0 HB THR A 24 -8.646 1.170 -0.801 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.734 1.530 1.807 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.623 1.029 0.667 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.487 -0.396 -0.391 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.021 -0.512 1.323 1.00 0.00 H new ATOM 316 N LYS A 25 -6.268 0.002 -2.008 1.00 0.00 N ATOM 317 CA LYS A 25 -5.009 0.446 -2.594 1.00 0.00 C ATOM 318 C LYS A 25 -4.542 1.751 -1.957 1.00 0.00 C ATOM 319 O LYS A 25 -3.404 1.857 -1.499 1.00 0.00 O ATOM 320 CB LYS A 25 -5.162 0.630 -4.105 1.00 0.00 C ATOM 321 CG LYS A 25 -3.841 0.808 -4.833 1.00 0.00 C ATOM 322 CD LYS A 25 -3.951 0.407 -6.295 1.00 0.00 C ATOM 323 CE LYS A 25 -2.974 1.186 -7.162 1.00 0.00 C ATOM 324 NZ LYS A 25 -3.540 2.493 -7.598 1.00 0.00 N ATOM 0 H LYS A 25 -7.032 -0.098 -2.677 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.258 -0.321 -2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.681 -0.236 -4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.792 1.499 -4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.523 1.848 -4.763 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.073 0.207 -4.347 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.757 -0.661 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.968 0.581 -6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.052 1.357 -6.607 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.713 0.593 -8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.844 2.994 -8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.406 2.329 -8.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.765 3.070 -6.762 1.00 0.00 H new ATOM 338 N SER A 26 -5.429 2.741 -1.929 1.00 0.00 N ATOM 339 CA SER A 26 -5.106 4.039 -1.350 1.00 0.00 C ATOM 340 C SER A 26 -4.391 3.875 -0.013 1.00 0.00 C ATOM 341 O SER A 26 -3.286 4.381 0.178 1.00 0.00 O ATOM 342 CB SER A 26 -6.379 4.868 -1.163 1.00 0.00 C ATOM 343 OG SER A 26 -6.978 5.171 -2.410 1.00 0.00 O ATOM 0 H SER A 26 -6.376 2.668 -2.300 1.00 0.00 H new ATOM 0 HA SER A 26 -4.439 4.560 -2.037 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.086 4.319 -0.540 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.141 5.792 -0.636 1.00 0.00 H new ATOM 0 HG SER A 26 -7.790 5.700 -2.263 1.00 0.00 H new ATOM 349 N ASN A 27 -5.031 3.165 0.910 1.00 0.00 N ATOM 350 CA ASN A 27 -4.457 2.934 2.231 1.00 0.00 C ATOM 351 C ASN A 27 -3.044 2.370 2.119 1.00 0.00 C ATOM 352 O ASN A 27 -2.136 2.794 2.836 1.00 0.00 O ATOM 353 CB ASN A 27 -5.339 1.974 3.032 1.00 0.00 C ATOM 354 CG ASN A 27 -6.457 2.690 3.764 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.632 2.534 3.431 1.00 0.00 O ATOM 356 ND2 ASN A 27 -6.096 3.481 4.768 1.00 0.00 N ATOM 0 H ASN A 27 -5.947 2.740 0.768 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.407 3.891 2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.767 1.231 2.359 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.724 1.435 3.752 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.805 3.989 5.297 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.110 3.581 5.010 1.00 0.00 H new ATOM 363 N LEU A 28 -2.864 1.414 1.215 1.00 0.00 N ATOM 364 CA LEU A 28 -1.561 0.792 1.007 1.00 0.00 C ATOM 365 C LEU A 28 -0.521 1.831 0.598 1.00 0.00 C ATOM 366 O LEU A 28 0.522 1.965 1.238 1.00 0.00 O ATOM 367 CB LEU A 28 -1.658 -0.298 -0.062 1.00 0.00 C ATOM 368 CG LEU A 28 -0.334 -0.762 -0.669 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.522 -1.452 0.381 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.585 -1.689 -1.850 1.00 0.00 C ATOM 0 H LEU A 28 -3.604 1.052 0.614 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.247 0.341 1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.158 -1.163 0.374 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.296 0.066 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 28 0.206 0.114 -1.029 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.460 -1.775 -0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.731 -0.757 1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.010 -2.319 0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.368 -2.010 -2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.146 -2.562 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.158 -1.160 -2.612 1.00 0.00 H new ATOM 382 N ILE A 29 -0.813 2.563 -0.472 1.00 0.00 N ATOM 383 CA ILE A 29 0.095 3.591 -0.964 1.00 0.00 C ATOM 384 C ILE A 29 0.553 4.507 0.166 1.00 0.00 C ATOM 385 O ILE A 29 1.749 4.742 0.343 1.00 0.00 O ATOM 386 CB ILE A 29 -0.564 4.444 -2.065 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.018 3.555 -3.226 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.401 5.513 -2.555 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.062 4.201 -4.109 1.00 0.00 C ATOM 0 H ILE A 29 -1.671 2.463 -1.014 1.00 0.00 H new ATOM 0 HA ILE A 29 0.959 3.075 -1.383 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.441 4.938 -1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.151 3.294 -3.833 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.419 2.624 -2.825 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.079 6.107 -3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.680 6.160 -1.723 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.294 5.038 -2.961 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.336 3.514 -4.910 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.945 4.437 -3.515 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.658 5.117 -4.539 1.00 0.00 H new ATOM 401 N VAL A 30 -0.406 5.021 0.930 1.00 0.00 N ATOM 402 CA VAL A 30 -0.101 5.908 2.046 1.00 0.00 C ATOM 403 C VAL A 30 0.874 5.254 3.018 1.00 0.00 C ATOM 404 O VAL A 30 1.627 5.937 3.713 1.00 0.00 O ATOM 405 CB VAL A 30 -1.377 6.310 2.808 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.028 7.134 4.038 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.324 7.074 1.895 1.00 0.00 C ATOM 0 H VAL A 30 -1.401 4.838 0.796 1.00 0.00 H new ATOM 0 HA VAL A 30 0.358 6.802 1.623 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.882 5.403 3.140 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.943 7.409 4.563 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.391 6.547 4.700 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.500 8.037 3.733 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.221 7.350 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.830 7.975 1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.600 6.445 1.049 1.00 0.00 H new ATOM 417 N HIS A 31 0.856 3.925 3.061 1.00 0.00 N ATOM 418 CA HIS A 31 1.740 3.177 3.948 1.00 0.00 C ATOM 419 C HIS A 31 3.125 3.019 3.328 1.00 0.00 C ATOM 420 O HIS A 31 4.127 3.425 3.916 1.00 0.00 O ATOM 421 CB HIS A 31 1.145 1.802 4.254 1.00 0.00 C ATOM 422 CG HIS A 31 2.154 0.809 4.742 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.613 0.778 6.042 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.792 -0.195 4.096 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.491 -0.201 6.174 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.617 -0.807 5.008 1.00 0.00 N ATOM 0 H HIS A 31 0.239 3.345 2.492 1.00 0.00 H new ATOM 0 HA HIS A 31 1.840 3.737 4.878 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.363 1.912 5.005 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.669 1.412 3.354 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.321 1.412 6.786 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.674 -0.465 3.057 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.016 -0.461 7.081 1.00 0.00 H new ATOM 434 N GLN A 32 3.172 2.427 2.139 1.00 0.00 N ATOM 435 CA GLN A 32 4.434 2.214 1.442 1.00 0.00 C ATOM 436 C GLN A 32 5.397 3.370 1.694 1.00 0.00 C ATOM 437 O GLN A 32 6.600 3.165 1.852 1.00 0.00 O ATOM 438 CB GLN A 32 4.191 2.056 -0.060 1.00 0.00 C ATOM 439 CG GLN A 32 3.397 0.810 -0.420 1.00 0.00 C ATOM 440 CD GLN A 32 2.887 0.835 -1.847 1.00 0.00 C ATOM 441 OE1 GLN A 32 2.846 1.888 -2.486 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.495 -0.327 -2.357 1.00 0.00 N ATOM 0 H GLN A 32 2.351 2.087 1.639 1.00 0.00 H new ATOM 0 HA GLN A 32 4.884 1.299 1.829 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.660 2.934 -0.428 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.152 2.026 -0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.025 -0.070 -0.278 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.552 0.712 0.262 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.546 -1.175 -1.792 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.143 -0.371 -3.313 1.00 0.00 H new ATOM 451 N ARG A 33 4.859 4.585 1.729 1.00 0.00 N ATOM 452 CA ARG A 33 5.671 5.774 1.960 1.00 0.00 C ATOM 453 C ARG A 33 6.437 5.661 3.274 1.00 0.00 C ATOM 454 O ARG A 33 7.639 5.926 3.330 1.00 0.00 O ATOM 455 CB ARG A 33 4.789 7.024 1.976 1.00 0.00 C ATOM 456 CG ARG A 33 3.545 6.903 1.112 1.00 0.00 C ATOM 457 CD ARG A 33 3.107 8.256 0.573 1.00 0.00 C ATOM 458 NE ARG A 33 3.878 8.651 -0.603 1.00 0.00 N ATOM 459 CZ ARG A 33 4.042 9.913 -0.984 1.00 0.00 C ATOM 460 NH1 ARG A 33 3.492 10.897 -0.285 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.757 10.193 -2.066 1.00 0.00 N ATOM 0 H ARG A 33 3.865 4.772 1.600 1.00 0.00 H new ATOM 0 HA ARG A 33 6.391 5.857 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.489 7.233 3.003 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.376 7.877 1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.742 6.226 0.281 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.736 6.464 1.696 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.048 8.219 0.317 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.220 9.011 1.351 1.00 0.00 H new ATOM 0 HE ARG A 33 4.314 7.918 -1.162 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.942 10.686 0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.620 11.865 -0.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.181 9.439 -2.606 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.882 11.162 -2.358 1.00 0.00 H new ATOM 475 N THR A 34 5.734 5.268 4.332 1.00 0.00 N ATOM 476 CA THR A 34 6.347 5.122 5.646 1.00 0.00 C ATOM 477 C THR A 34 7.708 4.443 5.546 1.00 0.00 C ATOM 478 O THR A 34 8.571 4.630 6.404 1.00 0.00 O ATOM 479 CB THR A 34 5.449 4.309 6.598 1.00 0.00 C ATOM 480 OG1 THR A 34 5.703 4.689 7.955 1.00 0.00 O ATOM 481 CG2 THR A 34 5.693 2.817 6.429 1.00 0.00 C ATOM 0 H THR A 34 4.739 5.045 4.304 1.00 0.00 H new ATOM 0 HA THR A 34 6.474 6.127 6.048 1.00 0.00 H new ATOM 0 HB THR A 34 4.409 4.521 6.351 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.127 4.169 8.554 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.048 2.263 7.111 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.470 2.526 5.402 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.736 2.591 6.652 1.00 0.00 H new ATOM 489 N HIS A 35 7.894 3.653 4.493 1.00 0.00 N ATOM 490 CA HIS A 35 9.152 2.947 4.280 1.00 0.00 C ATOM 491 C HIS A 35 10.199 3.873 3.668 1.00 0.00 C ATOM 492 O HIS A 35 11.359 3.875 4.080 1.00 0.00 O ATOM 493 CB HIS A 35 8.934 1.735 3.373 1.00 0.00 C ATOM 494 CG HIS A 35 8.179 0.622 4.032 1.00 0.00 C ATOM 495 ND1 HIS A 35 8.686 -0.113 5.083 1.00 0.00 N ATOM 496 CD2 HIS A 35 6.946 0.121 3.785 1.00 0.00 C ATOM 497 CE1 HIS A 35 7.799 -1.019 5.452 1.00 0.00 C ATOM 498 NE2 HIS A 35 6.734 -0.898 4.681 1.00 0.00 N ATOM 0 H HIS A 35 7.190 3.486 3.774 1.00 0.00 H new ATOM 0 HA HIS A 35 9.517 2.606 5.249 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.393 2.052 2.481 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.903 1.360 3.042 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.603 0.022 5.509 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.257 0.459 3.025 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.924 -1.737 6.249 1.00 0.00 H new ATOM 506 N THR A 36 9.781 4.660 2.681 1.00 0.00 N ATOM 507 CA THR A 36 10.682 5.589 2.011 1.00 0.00 C ATOM 508 C THR A 36 10.467 7.015 2.504 1.00 0.00 C ATOM 509 O THR A 36 9.778 7.807 1.862 1.00 0.00 O ATOM 510 CB THR A 36 10.493 5.552 0.483 1.00 0.00 C ATOM 511 OG1 THR A 36 11.431 6.431 -0.148 1.00 0.00 O ATOM 512 CG2 THR A 36 9.077 5.956 0.103 1.00 0.00 C ATOM 0 H THR A 36 8.824 4.672 2.328 1.00 0.00 H new ATOM 0 HA THR A 36 11.697 5.273 2.251 1.00 0.00 H new ATOM 0 HB THR A 36 10.666 4.531 0.142 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.305 6.401 -1.119 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.968 5.922 -0.981 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.367 5.267 0.561 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.880 6.968 0.456 1.00 0.00 H new ATOM 520 N GLY A 37 11.062 7.338 3.649 1.00 0.00 N ATOM 521 CA GLY A 37 10.923 8.670 4.208 1.00 0.00 C ATOM 522 C GLY A 37 11.357 8.738 5.659 1.00 0.00 C ATOM 523 O GLY A 37 10.729 8.135 6.529 1.00 0.00 O ATOM 0 H GLY A 37 11.638 6.701 4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.517 9.371 3.621 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.883 8.988 4.128 1.00 0.00 H new ATOM 527 N GLU A 38 12.434 9.472 5.919 1.00 0.00 N ATOM 528 CA GLU A 38 12.952 9.613 7.275 1.00 0.00 C ATOM 529 C GLU A 38 14.012 10.708 7.341 1.00 0.00 C ATOM 530 O GLU A 38 14.525 11.155 6.315 1.00 0.00 O ATOM 531 CB GLU A 38 13.541 8.287 7.761 1.00 0.00 C ATOM 532 CG GLU A 38 13.786 8.243 9.259 1.00 0.00 C ATOM 533 CD GLU A 38 14.167 6.859 9.747 1.00 0.00 C ATOM 534 OE1 GLU A 38 15.208 6.336 9.297 1.00 0.00 O ATOM 535 OE2 GLU A 38 13.424 6.299 10.580 1.00 0.00 O ATOM 0 H GLU A 38 12.964 9.978 5.210 1.00 0.00 H new ATOM 0 HA GLU A 38 12.124 9.894 7.925 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.865 7.477 7.488 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.482 8.105 7.242 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.579 8.945 9.514 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.888 8.573 9.780 1.00 0.00 H new ATOM 542 N LYS A 39 14.336 11.138 8.556 1.00 0.00 N ATOM 543 CA LYS A 39 15.335 12.180 8.759 1.00 0.00 C ATOM 544 C LYS A 39 16.646 11.586 9.263 1.00 0.00 C ATOM 545 O LYS A 39 16.678 10.813 10.220 1.00 0.00 O ATOM 546 CB LYS A 39 14.820 13.223 9.753 1.00 0.00 C ATOM 547 CG LYS A 39 15.600 14.526 9.727 1.00 0.00 C ATOM 548 CD LYS A 39 15.322 15.316 8.459 1.00 0.00 C ATOM 549 CE LYS A 39 16.382 16.381 8.223 1.00 0.00 C ATOM 550 NZ LYS A 39 15.860 17.511 7.404 1.00 0.00 N ATOM 0 H LYS A 39 13.920 10.780 9.416 1.00 0.00 H new ATOM 0 HA LYS A 39 15.520 12.662 7.799 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.772 13.432 9.537 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.861 12.805 10.759 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.335 15.127 10.597 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.667 14.314 9.799 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.290 14.638 7.606 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.341 15.786 8.530 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.736 16.760 9.182 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.240 15.934 7.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.612 18.216 7.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.546 17.153 6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.057 17.954 7.895 1.00 0.00 H new ATOM 564 N PRO A 40 17.756 11.955 8.605 1.00 0.00 N ATOM 565 CA PRO A 40 19.090 11.471 8.971 1.00 0.00 C ATOM 566 C PRO A 40 19.570 12.043 10.300 1.00 0.00 C ATOM 567 O PRO A 40 20.693 11.779 10.731 1.00 0.00 O ATOM 568 CB PRO A 40 19.974 11.969 7.824 1.00 0.00 C ATOM 569 CG PRO A 40 19.259 13.158 7.283 1.00 0.00 C ATOM 570 CD PRO A 40 17.793 12.873 7.454 1.00 0.00 C ATOM 0 HA PRO A 40 19.109 10.389 9.104 1.00 0.00 H new ATOM 0 HB2 PRO A 40 20.970 12.234 8.178 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.101 11.202 7.060 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.546 14.063 7.819 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.506 13.317 6.233 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.227 13.784 7.648 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.366 12.416 6.561 1.00 0.00 H new ATOM 578 N SER A 41 18.713 12.828 10.945 1.00 0.00 N ATOM 579 CA SER A 41 19.051 13.440 12.225 1.00 0.00 C ATOM 580 C SER A 41 18.504 12.613 13.384 1.00 0.00 C ATOM 581 O SER A 41 19.261 12.099 14.206 1.00 0.00 O ATOM 582 CB SER A 41 18.499 14.865 12.294 1.00 0.00 C ATOM 583 OG SER A 41 18.956 15.643 11.201 1.00 0.00 O ATOM 0 H SER A 41 17.780 13.055 10.602 1.00 0.00 H new ATOM 0 HA SER A 41 20.137 13.475 12.308 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.409 14.837 12.294 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.805 15.332 13.230 1.00 0.00 H new ATOM 0 HG SER A 41 18.588 16.549 11.268 1.00 0.00 H new ATOM 589 N GLY A 42 17.181 12.490 13.443 1.00 0.00 N ATOM 590 CA GLY A 42 16.554 11.726 14.505 1.00 0.00 C ATOM 591 C GLY A 42 15.588 12.557 15.325 1.00 0.00 C ATOM 592 O GLY A 42 14.419 12.718 14.972 1.00 0.00 O ATOM 0 H GLY A 42 16.533 12.906 12.774 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.023 10.878 14.073 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.325 11.319 15.160 1.00 0.00 H new ATOM 596 N PRO A 43 16.076 13.101 16.449 1.00 0.00 N ATOM 597 CA PRO A 43 15.264 13.929 17.346 1.00 0.00 C ATOM 598 C PRO A 43 14.911 15.278 16.729 1.00 0.00 C ATOM 599 O PRO A 43 13.855 15.843 17.011 1.00 0.00 O ATOM 600 CB PRO A 43 16.165 14.118 18.568 1.00 0.00 C ATOM 601 CG PRO A 43 17.551 13.958 18.045 1.00 0.00 C ATOM 602 CD PRO A 43 17.459 12.951 16.932 1.00 0.00 C ATOM 0 HA PRO A 43 14.306 13.463 17.575 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.022 15.101 19.017 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.945 13.380 19.340 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.943 14.908 17.681 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.226 13.614 18.828 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.184 13.156 16.144 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.653 11.939 17.289 1.00 0.00 H new ATOM 610 N SER A 44 15.803 15.789 15.887 1.00 0.00 N ATOM 611 CA SER A 44 15.587 17.075 15.233 1.00 0.00 C ATOM 612 C SER A 44 15.620 18.213 16.248 1.00 0.00 C ATOM 613 O SER A 44 14.808 19.136 16.188 1.00 0.00 O ATOM 614 CB SER A 44 14.249 17.075 14.491 1.00 0.00 C ATOM 615 OG SER A 44 14.274 17.974 13.395 1.00 0.00 O ATOM 0 H SER A 44 16.682 15.333 15.641 1.00 0.00 H new ATOM 0 HA SER A 44 16.392 17.230 14.515 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.027 16.069 14.135 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.449 17.355 15.177 1.00 0.00 H new ATOM 0 HG SER A 44 13.408 17.955 12.936 1.00 0.00 H new ATOM 621 N SER A 45 16.565 18.140 17.180 1.00 0.00 N ATOM 622 CA SER A 45 16.702 19.161 18.211 1.00 0.00 C ATOM 623 C SER A 45 16.727 20.556 17.594 1.00 0.00 C ATOM 624 O SER A 45 17.148 20.735 16.452 1.00 0.00 O ATOM 625 CB SER A 45 17.977 18.928 19.024 1.00 0.00 C ATOM 626 OG SER A 45 19.123 19.361 18.311 1.00 0.00 O ATOM 0 H SER A 45 17.247 17.384 17.242 1.00 0.00 H new ATOM 0 HA SER A 45 15.839 19.091 18.874 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.911 19.463 19.971 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.072 17.869 19.262 1.00 0.00 H new ATOM 0 HG SER A 45 19.924 19.203 18.853 1.00 0.00 H new ATOM 632 N GLY A 46 16.273 21.544 18.360 1.00 0.00 N ATOM 633 CA GLY A 46 16.252 22.911 17.873 1.00 0.00 C ATOM 634 C GLY A 46 17.507 23.272 17.104 1.00 0.00 C ATOM 635 O GLY A 46 18.163 24.252 17.455 1.00 0.00 O ATOM 0 H GLY A 46 15.919 21.422 19.309 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.383 23.051 17.230 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.138 23.592 18.716 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 5.190 -1.922 4.199 1.00 0.00 ZN