USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 431 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 48 HIS HE2 : A 48 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 10 SER OG : rot 180:sc= -0.2 USER MOD Set 1.2: A 13 GLN : amide:sc= -0.374 K(o=-0.57,f=-2.6!) 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 GLN : amide:sc=-0.00822 X(o=-0.0082,f=-0.35) USER MOD Single : A 16 ASN : amide:sc= -0.0555 K(o=-0.055,f=-1.5!) USER MOD Single : A 19 THR OG1 : rot 67:sc= 0.259 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 125:sc= 0.213 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -6.97! C(o=-7!,f=-9.7!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 55:sc= 0.642 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 17:sc= 0.0252 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -36.689 -19.720 -33.913 1.00 0.00 N ATOM 2 CA GLY A 1 -35.393 -19.162 -33.572 1.00 0.00 C ATOM 3 C GLY A 1 -35.406 -18.438 -32.240 1.00 0.00 C ATOM 4 O GLY A 1 -35.870 -17.302 -32.148 1.00 0.00 O ATOM 0 H1 GLY A 1 -36.628 -20.204 -34.831 1.00 0.00 H new ATOM 0 H2 GLY A 1 -36.977 -20.401 -33.181 1.00 0.00 H new ATOM 0 H3 GLY A 1 -37.392 -18.956 -33.971 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.653 -19.962 -33.540 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -35.081 -18.471 -34.355 1.00 0.00 H new ATOM 8 N SER A 2 -34.897 -19.098 -31.205 1.00 0.00 N ATOM 9 CA SER A 2 -34.856 -18.512 -29.870 1.00 0.00 C ATOM 10 C SER A 2 -33.427 -18.150 -29.479 1.00 0.00 C ATOM 11 O SER A 2 -32.511 -18.962 -29.610 1.00 0.00 O ATOM 12 CB SER A 2 -35.447 -19.484 -28.846 1.00 0.00 C ATOM 13 OG SER A 2 -35.588 -18.865 -27.579 1.00 0.00 O ATOM 0 H SER A 2 -34.507 -20.039 -31.265 1.00 0.00 H new ATOM 0 HA SER A 2 -35.452 -17.600 -29.882 1.00 0.00 H new ATOM 0 HB2 SER A 2 -36.419 -19.836 -29.193 1.00 0.00 H new ATOM 0 HB3 SER A 2 -34.804 -20.359 -28.757 1.00 0.00 H new ATOM 0 HG SER A 2 -35.969 -19.505 -26.943 1.00 0.00 H new ATOM 19 N SER A 3 -33.244 -16.924 -28.998 1.00 0.00 N ATOM 20 CA SER A 3 -31.926 -16.451 -28.591 1.00 0.00 C ATOM 21 C SER A 3 -32.044 -15.238 -27.673 1.00 0.00 C ATOM 22 O SER A 3 -32.868 -14.353 -27.899 1.00 0.00 O ATOM 23 CB SER A 3 -31.087 -16.096 -29.820 1.00 0.00 C ATOM 24 OG SER A 3 -29.703 -16.105 -29.512 1.00 0.00 O ATOM 0 H SER A 3 -33.992 -16.241 -28.881 1.00 0.00 H new ATOM 0 HA SER A 3 -31.432 -17.253 -28.042 1.00 0.00 H new ATOM 0 HB2 SER A 3 -31.289 -16.808 -30.620 1.00 0.00 H new ATOM 0 HB3 SER A 3 -31.374 -15.111 -30.189 1.00 0.00 H new ATOM 0 HG SER A 3 -29.188 -15.877 -30.314 1.00 0.00 H new ATOM 30 N GLY A 4 -31.213 -15.205 -26.636 1.00 0.00 N ATOM 31 CA GLY A 4 -31.239 -14.097 -25.699 1.00 0.00 C ATOM 32 C GLY A 4 -30.853 -14.516 -24.295 1.00 0.00 C ATOM 33 O GLY A 4 -31.653 -15.118 -23.578 1.00 0.00 O ATOM 0 H GLY A 4 -30.522 -15.926 -26.428 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -30.558 -13.319 -26.043 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -32.238 -13.662 -25.683 1.00 0.00 H new ATOM 37 N SER A 5 -29.624 -14.199 -23.901 1.00 0.00 N ATOM 38 CA SER A 5 -29.132 -14.551 -22.574 1.00 0.00 C ATOM 39 C SER A 5 -30.077 -14.040 -21.490 1.00 0.00 C ATOM 40 O SER A 5 -30.493 -12.882 -21.510 1.00 0.00 O ATOM 41 CB SER A 5 -27.731 -13.977 -22.358 1.00 0.00 C ATOM 42 OG SER A 5 -26.753 -14.749 -23.033 1.00 0.00 O ATOM 0 H SER A 5 -28.951 -13.699 -24.482 1.00 0.00 H new ATOM 0 HA SER A 5 -29.086 -15.638 -22.507 1.00 0.00 H new ATOM 0 HB2 SER A 5 -27.697 -12.948 -22.716 1.00 0.00 H new ATOM 0 HB3 SER A 5 -27.506 -13.951 -21.292 1.00 0.00 H new ATOM 0 HG SER A 5 -25.867 -14.360 -22.880 1.00 0.00 H new ATOM 48 N SER A 6 -30.411 -14.913 -20.546 1.00 0.00 N ATOM 49 CA SER A 6 -31.310 -14.553 -19.455 1.00 0.00 C ATOM 50 C SER A 6 -30.610 -13.638 -18.455 1.00 0.00 C ATOM 51 O SER A 6 -29.512 -13.935 -17.987 1.00 0.00 O ATOM 52 CB SER A 6 -31.816 -15.810 -18.746 1.00 0.00 C ATOM 53 OG SER A 6 -32.661 -16.569 -19.594 1.00 0.00 O ATOM 0 H SER A 6 -30.073 -15.875 -20.514 1.00 0.00 H new ATOM 0 HA SER A 6 -32.160 -14.018 -19.879 1.00 0.00 H new ATOM 0 HB2 SER A 6 -30.969 -16.420 -18.431 1.00 0.00 H new ATOM 0 HB3 SER A 6 -32.359 -15.529 -17.844 1.00 0.00 H new ATOM 0 HG SER A 6 -32.970 -17.368 -19.118 1.00 0.00 H new ATOM 59 N GLY A 7 -31.255 -12.521 -18.131 1.00 0.00 N ATOM 60 CA GLY A 7 -30.681 -11.579 -17.188 1.00 0.00 C ATOM 61 C GLY A 7 -30.474 -10.205 -17.795 1.00 0.00 C ATOM 62 O GLY A 7 -30.929 -9.937 -18.907 1.00 0.00 O ATOM 0 H GLY A 7 -32.165 -12.252 -18.505 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -31.335 -11.495 -16.320 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -29.725 -11.963 -16.831 1.00 0.00 H new ATOM 66 N GLN A 8 -29.788 -9.334 -17.063 1.00 0.00 N ATOM 67 CA GLN A 8 -29.525 -7.980 -17.535 1.00 0.00 C ATOM 68 C GLN A 8 -28.156 -7.497 -17.068 1.00 0.00 C ATOM 69 O GLN A 8 -27.752 -7.710 -15.925 1.00 0.00 O ATOM 70 CB GLN A 8 -30.612 -7.024 -17.040 1.00 0.00 C ATOM 71 CG GLN A 8 -31.853 -7.007 -17.918 1.00 0.00 C ATOM 72 CD GLN A 8 -33.040 -6.352 -17.239 1.00 0.00 C ATOM 73 OE1 GLN A 8 -33.348 -6.645 -16.083 1.00 0.00 O ATOM 74 NE2 GLN A 8 -33.713 -5.460 -17.955 1.00 0.00 N ATOM 0 H GLN A 8 -29.404 -9.542 -16.141 1.00 0.00 H new ATOM 0 HA GLN A 8 -29.533 -7.995 -18.625 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -30.898 -7.306 -16.027 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -30.201 -6.016 -16.987 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -31.631 -6.477 -18.844 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -32.114 -8.029 -18.191 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -33.422 -5.248 -18.909 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -34.521 -4.986 -17.551 1.00 0.00 H new ATOM 83 N PRO A 9 -27.423 -6.831 -17.973 1.00 0.00 N ATOM 84 CA PRO A 9 -26.087 -6.304 -17.676 1.00 0.00 C ATOM 85 C PRO A 9 -26.130 -5.131 -16.703 1.00 0.00 C ATOM 86 O PRO A 9 -26.858 -4.162 -16.916 1.00 0.00 O ATOM 87 CB PRO A 9 -25.575 -5.846 -19.044 1.00 0.00 C ATOM 88 CG PRO A 9 -26.806 -5.561 -19.833 1.00 0.00 C ATOM 89 CD PRO A 9 -27.841 -6.541 -19.355 1.00 0.00 C ATOM 0 HA PRO A 9 -25.452 -7.048 -17.195 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -24.947 -4.959 -18.955 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -24.970 -6.618 -19.519 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -27.140 -4.535 -19.678 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -26.621 -5.679 -20.901 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -28.844 -6.116 -19.391 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -27.855 -7.442 -19.968 1.00 0.00 H new ATOM 97 N SER A 10 -25.345 -5.225 -15.635 1.00 0.00 N ATOM 98 CA SER A 10 -25.296 -4.173 -14.626 1.00 0.00 C ATOM 99 C SER A 10 -23.865 -3.687 -14.417 1.00 0.00 C ATOM 100 O SER A 10 -22.909 -4.462 -14.444 1.00 0.00 O ATOM 101 CB SER A 10 -25.874 -4.678 -13.303 1.00 0.00 C ATOM 102 OG SER A 10 -25.576 -3.786 -12.243 1.00 0.00 O ATOM 0 H SER A 10 -24.734 -6.019 -15.446 1.00 0.00 H new ATOM 0 HA SER A 10 -25.897 -3.336 -14.980 1.00 0.00 H new ATOM 0 HB2 SER A 10 -26.954 -4.791 -13.394 1.00 0.00 H new ATOM 0 HB3 SER A 10 -25.468 -5.664 -13.078 1.00 0.00 H new ATOM 0 HG SER A 10 -25.957 -4.130 -11.409 1.00 0.00 H new ATOM 108 N PRO A 11 -23.713 -2.372 -14.203 1.00 0.00 N ATOM 109 CA PRO A 11 -22.403 -1.752 -13.984 1.00 0.00 C ATOM 110 C PRO A 11 -21.794 -2.140 -12.641 1.00 0.00 C ATOM 111 O PRO A 11 -22.470 -2.664 -11.755 1.00 0.00 O ATOM 112 CB PRO A 11 -22.709 -0.253 -14.019 1.00 0.00 C ATOM 113 CG PRO A 11 -24.143 -0.150 -13.624 1.00 0.00 C ATOM 114 CD PRO A 11 -24.808 -1.389 -14.157 1.00 0.00 C ATOM 0 HA PRO A 11 -21.673 -2.070 -14.729 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -22.068 0.298 -13.331 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -22.541 0.162 -15.013 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -24.246 -0.087 -12.541 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -24.599 0.748 -14.041 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -25.619 -1.721 -13.508 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -25.239 -1.221 -15.144 1.00 0.00 H new ATOM 122 N PRO A 12 -20.488 -1.879 -12.484 1.00 0.00 N ATOM 123 CA PRO A 12 -19.761 -2.193 -11.251 1.00 0.00 C ATOM 124 C PRO A 12 -20.179 -1.300 -10.088 1.00 0.00 C ATOM 125 O PRO A 12 -20.210 -0.076 -10.214 1.00 0.00 O ATOM 126 CB PRO A 12 -18.299 -1.933 -11.625 1.00 0.00 C ATOM 127 CG PRO A 12 -18.363 -0.943 -12.737 1.00 0.00 C ATOM 128 CD PRO A 12 -19.621 -1.256 -13.499 1.00 0.00 C ATOM 0 HA PRO A 12 -19.955 -3.211 -10.912 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.737 -1.541 -10.777 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.802 -2.850 -11.940 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -18.384 0.076 -12.351 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.487 -1.022 -13.381 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -20.073 -0.356 -13.916 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -19.429 -1.931 -14.333 1.00 0.00 H new ATOM 136 N GLN A 13 -20.500 -1.920 -8.957 1.00 0.00 N ATOM 137 CA GLN A 13 -20.917 -1.180 -7.772 1.00 0.00 C ATOM 138 C GLN A 13 -19.709 -0.639 -7.015 1.00 0.00 C ATOM 139 O GLN A 13 -19.627 -0.755 -5.792 1.00 0.00 O ATOM 140 CB GLN A 13 -21.750 -2.075 -6.853 1.00 0.00 C ATOM 141 CG GLN A 13 -23.111 -2.437 -7.427 1.00 0.00 C ATOM 142 CD GLN A 13 -23.034 -3.555 -8.449 1.00 0.00 C ATOM 143 OE1 GLN A 13 -22.144 -4.404 -8.392 1.00 0.00 O ATOM 144 NE2 GLN A 13 -23.969 -3.560 -9.392 1.00 0.00 N ATOM 0 H GLN A 13 -20.479 -2.933 -8.836 1.00 0.00 H new ATOM 0 HA GLN A 13 -21.527 -0.337 -8.097 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -21.195 -2.991 -6.651 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -21.891 -1.570 -5.897 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -23.775 -2.736 -6.616 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -23.552 -1.555 -7.891 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -24.688 -2.837 -9.401 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -23.968 -4.287 -10.107 1.00 0.00 H new ATOM 153 N ARG A 14 -18.772 -0.048 -7.750 1.00 0.00 N ATOM 154 CA ARG A 14 -17.567 0.510 -7.147 1.00 0.00 C ATOM 155 C ARG A 14 -16.793 -0.563 -6.386 1.00 0.00 C ATOM 156 O ARG A 14 -16.448 -0.401 -5.216 1.00 0.00 O ATOM 157 CB ARG A 14 -17.927 1.659 -6.205 1.00 0.00 C ATOM 158 CG ARG A 14 -18.347 2.930 -6.926 1.00 0.00 C ATOM 159 CD ARG A 14 -17.141 3.730 -7.392 1.00 0.00 C ATOM 160 NE ARG A 14 -16.514 4.462 -6.295 1.00 0.00 N ATOM 161 CZ ARG A 14 -15.778 5.555 -6.466 1.00 0.00 C ATOM 162 NH1 ARG A 14 -15.579 6.040 -7.684 1.00 0.00 N ATOM 163 NH2 ARG A 14 -15.240 6.165 -5.418 1.00 0.00 N ATOM 0 H ARG A 14 -18.824 0.057 -8.763 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.934 0.891 -7.948 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -18.737 1.339 -5.549 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -17.069 1.879 -5.569 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -18.969 2.674 -7.784 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -18.956 3.542 -6.261 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -16.412 3.057 -7.843 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -17.449 4.432 -8.167 1.00 0.00 H new ATOM 0 HE ARG A 14 -16.648 4.115 -5.345 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -15.991 5.574 -8.492 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -15.014 6.879 -7.813 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -15.391 5.795 -4.480 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -14.675 7.004 -5.551 1.00 0.00 H new ATOM 177 N PRO A 15 -16.515 -1.686 -7.065 1.00 0.00 N ATOM 178 CA PRO A 15 -15.780 -2.807 -6.472 1.00 0.00 C ATOM 179 C PRO A 15 -14.312 -2.474 -6.229 1.00 0.00 C ATOM 180 O PRO A 15 -13.487 -2.561 -7.138 1.00 0.00 O ATOM 181 CB PRO A 15 -15.910 -3.912 -7.524 1.00 0.00 C ATOM 182 CG PRO A 15 -16.122 -3.189 -8.809 1.00 0.00 C ATOM 183 CD PRO A 15 -16.896 -1.947 -8.463 1.00 0.00 C ATOM 0 HA PRO A 15 -16.175 -3.081 -5.494 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -15.013 -4.531 -7.561 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -16.746 -4.575 -7.300 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -15.170 -2.938 -9.277 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -16.673 -3.807 -9.518 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -16.631 -1.114 -9.114 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -17.970 -2.102 -8.565 1.00 0.00 H new ATOM 191 N ASN A 16 -13.993 -2.092 -4.997 1.00 0.00 N ATOM 192 CA ASN A 16 -12.623 -1.746 -4.634 1.00 0.00 C ATOM 193 C ASN A 16 -12.090 -2.688 -3.560 1.00 0.00 C ATOM 194 O ASN A 16 -12.582 -2.701 -2.431 1.00 0.00 O ATOM 195 CB ASN A 16 -12.555 -0.299 -4.140 1.00 0.00 C ATOM 196 CG ASN A 16 -12.576 0.702 -5.278 1.00 0.00 C ATOM 197 OD1 ASN A 16 -12.536 0.328 -6.450 1.00 0.00 O ATOM 198 ND2 ASN A 16 -12.640 1.984 -4.937 1.00 0.00 N ATOM 0 H ASN A 16 -14.664 -2.014 -4.233 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.001 -1.849 -5.523 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -13.396 -0.105 -3.474 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.646 -0.160 -3.554 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.658 2.704 -5.660 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.671 2.249 -3.953 1.00 0.00 H new ATOM 205 N ARG A 17 -11.080 -3.474 -3.918 1.00 0.00 N ATOM 206 CA ARG A 17 -10.480 -4.420 -2.985 1.00 0.00 C ATOM 207 C ARG A 17 -8.995 -4.126 -2.792 1.00 0.00 C ATOM 208 O ARG A 17 -8.232 -4.068 -3.757 1.00 0.00 O ATOM 209 CB ARG A 17 -10.666 -5.853 -3.488 1.00 0.00 C ATOM 210 CG ARG A 17 -12.115 -6.311 -3.500 1.00 0.00 C ATOM 211 CD ARG A 17 -12.229 -7.806 -3.251 1.00 0.00 C ATOM 212 NE ARG A 17 -13.579 -8.302 -3.505 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.069 -8.508 -4.722 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.324 -8.262 -5.791 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.307 -8.961 -4.872 1.00 0.00 N ATOM 0 H ARG A 17 -10.660 -3.474 -4.848 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.982 -4.312 -2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.261 -5.930 -4.497 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.086 -6.528 -2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.675 -5.770 -2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.567 -6.066 -4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.522 -8.335 -3.890 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.951 -8.024 -2.220 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.178 -8.501 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.372 -7.914 -5.680 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.703 -8.421 -6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -15.883 -9.151 -4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.682 -9.119 -5.807 1.00 0.00 H new ATOM 229 N CYS A 18 -8.592 -3.940 -1.540 1.00 0.00 N ATOM 230 CA CYS A 18 -7.199 -3.651 -1.219 1.00 0.00 C ATOM 231 C CYS A 18 -6.259 -4.536 -2.032 1.00 0.00 C ATOM 232 O CYS A 18 -6.657 -5.587 -2.535 1.00 0.00 O ATOM 233 CB CYS A 18 -6.945 -3.855 0.276 1.00 0.00 C ATOM 234 SG CYS A 18 -5.356 -3.181 0.859 1.00 0.00 S ATOM 0 H CYS A 18 -9.211 -3.984 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.001 -2.610 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.754 -3.388 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.978 -4.922 0.497 1.00 0.00 H new ATOM 239 N THR A 19 -5.008 -4.104 -2.156 1.00 0.00 N ATOM 240 CA THR A 19 -4.010 -4.855 -2.908 1.00 0.00 C ATOM 241 C THR A 19 -3.058 -5.593 -1.973 1.00 0.00 C ATOM 242 O THR A 19 -2.122 -6.255 -2.421 1.00 0.00 O ATOM 243 CB THR A 19 -3.193 -3.934 -3.833 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.071 -3.192 -4.686 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.220 -4.742 -4.679 1.00 0.00 C ATOM 0 H THR A 19 -4.662 -3.237 -1.745 1.00 0.00 H new ATOM 0 HA THR A 19 -4.552 -5.579 -3.516 1.00 0.00 H new ATOM 0 HB THR A 19 -2.623 -3.244 -3.210 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.595 -2.562 -4.148 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.654 -4.070 -5.324 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.534 -5.283 -4.027 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.774 -5.453 -5.292 1.00 0.00 H new ATOM 253 N VAL A 20 -3.303 -5.474 -0.672 1.00 0.00 N ATOM 254 CA VAL A 20 -2.469 -6.132 0.326 1.00 0.00 C ATOM 255 C VAL A 20 -3.259 -7.181 1.099 1.00 0.00 C ATOM 256 O VAL A 20 -2.779 -8.291 1.331 1.00 0.00 O ATOM 257 CB VAL A 20 -1.877 -5.115 1.320 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.285 -5.829 2.526 1.00 0.00 C ATOM 259 CG2 VAL A 20 -0.829 -4.249 0.636 1.00 0.00 C ATOM 0 H VAL A 20 -4.073 -4.928 -0.285 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.656 -6.619 -0.212 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.680 -4.466 1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.872 -5.094 3.217 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.064 -6.402 3.029 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.494 -6.503 2.198 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.422 -3.536 1.353 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.026 -4.881 0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.288 -3.708 -0.192 1.00 0.00 H new ATOM 269 N CYS A 21 -4.476 -6.823 1.496 1.00 0.00 N ATOM 270 CA CYS A 21 -5.335 -7.733 2.244 1.00 0.00 C ATOM 271 C CYS A 21 -6.715 -7.832 1.599 1.00 0.00 C ATOM 272 O CYS A 21 -7.604 -8.511 2.112 1.00 0.00 O ATOM 273 CB CYS A 21 -5.471 -7.264 3.694 1.00 0.00 C ATOM 274 SG CYS A 21 -6.278 -5.641 3.878 1.00 0.00 S ATOM 0 H CYS A 21 -4.889 -5.909 1.312 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.874 -8.721 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.041 -8.006 4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.479 -7.218 4.144 1.00 0.00 H new ATOM 279 N ARG A 22 -6.884 -7.150 0.470 1.00 0.00 N ATOM 280 CA ARG A 22 -8.154 -7.161 -0.245 1.00 0.00 C ATOM 281 C ARG A 22 -9.325 -7.031 0.725 1.00 0.00 C ATOM 282 O ARG A 22 -10.232 -7.864 0.735 1.00 0.00 O ATOM 283 CB ARG A 22 -8.294 -8.447 -1.061 1.00 0.00 C ATOM 284 CG ARG A 22 -7.126 -8.702 -2.000 1.00 0.00 C ATOM 285 CD ARG A 22 -5.980 -9.401 -1.286 1.00 0.00 C ATOM 286 NE ARG A 22 -6.161 -10.850 -1.249 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.156 -11.714 -1.165 1.00 0.00 C ATOM 288 NH1 ARG A 22 -3.905 -11.278 -1.110 1.00 0.00 N ATOM 289 NH2 ARG A 22 -5.401 -13.018 -1.136 1.00 0.00 N ATOM 0 H ARG A 22 -6.158 -6.584 0.032 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.168 -6.307 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.392 -9.291 -0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.214 -8.399 -1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.459 -9.312 -2.840 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.776 -7.756 -2.413 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.042 -9.166 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.900 -9.019 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.111 -11.218 -1.290 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.713 -10.277 -1.132 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.135 -11.944 -1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.362 -13.357 -1.178 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.628 -13.681 -1.071 1.00 0.00 H new ATOM 303 N LYS A 23 -9.299 -5.982 1.540 1.00 0.00 N ATOM 304 CA LYS A 23 -10.357 -5.742 2.514 1.00 0.00 C ATOM 305 C LYS A 23 -11.497 -4.942 1.892 1.00 0.00 C ATOM 306 O LYS A 23 -12.063 -4.052 2.528 1.00 0.00 O ATOM 307 CB LYS A 23 -9.801 -4.998 3.729 1.00 0.00 C ATOM 308 CG LYS A 23 -9.432 -3.553 3.441 1.00 0.00 C ATOM 309 CD LYS A 23 -9.627 -2.673 4.664 1.00 0.00 C ATOM 310 CE LYS A 23 -11.099 -2.373 4.907 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.366 -2.017 6.328 1.00 0.00 N ATOM 0 H LYS A 23 -8.556 -5.284 1.545 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.747 -6.708 2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.541 -5.023 4.529 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.919 -5.524 4.094 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.393 -3.500 3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.043 -3.177 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.206 -3.167 5.540 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.081 -1.739 4.532 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.414 -1.553 4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.697 -3.242 4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.380 -1.820 6.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.090 -2.809 6.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.815 -1.173 6.584 1.00 0.00 H new ATOM 325 N ARG A 24 -11.830 -5.265 0.647 1.00 0.00 N ATOM 326 CA ARG A 24 -12.903 -4.576 -0.060 1.00 0.00 C ATOM 327 C ARG A 24 -12.959 -3.104 0.338 1.00 0.00 C ATOM 328 O ARG A 24 -14.035 -2.555 0.578 1.00 0.00 O ATOM 329 CB ARG A 24 -14.247 -5.245 0.231 1.00 0.00 C ATOM 330 CG ARG A 24 -14.223 -6.756 0.068 1.00 0.00 C ATOM 331 CD ARG A 24 -15.152 -7.439 1.061 1.00 0.00 C ATOM 332 NE ARG A 24 -15.414 -8.829 0.698 1.00 0.00 N ATOM 333 CZ ARG A 24 -16.501 -9.494 1.073 1.00 0.00 C ATOM 334 NH1 ARG A 24 -17.423 -8.898 1.817 1.00 0.00 N ATOM 335 NH2 ARG A 24 -16.668 -10.757 0.703 1.00 0.00 N ATOM 0 H ARG A 24 -11.372 -5.999 0.107 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.698 -4.638 -1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.551 -5.003 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.003 -4.828 -0.435 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.519 -7.018 -0.948 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.206 -7.122 0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.709 -7.401 2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.094 -6.893 1.110 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.725 -9.316 0.125 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.298 -7.927 2.103 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.257 -9.411 2.104 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.961 -11.218 0.130 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.503 -11.267 0.991 1.00 0.00 H new ATOM 349 N VAL A 25 -11.793 -2.470 0.407 1.00 0.00 N ATOM 350 CA VAL A 25 -11.709 -1.062 0.775 1.00 0.00 C ATOM 351 C VAL A 25 -12.801 -0.248 0.091 1.00 0.00 C ATOM 352 O VAL A 25 -12.851 -0.164 -1.136 1.00 0.00 O ATOM 353 CB VAL A 25 -10.336 -0.467 0.410 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.253 -1.025 1.321 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.009 -0.741 -1.050 1.00 0.00 C ATOM 0 H VAL A 25 -10.893 -2.909 0.213 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.844 -1.010 1.855 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.377 0.613 0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.290 -0.593 1.048 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.483 -0.773 2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.209 -2.109 1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.036 -0.314 -1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.986 -1.817 -1.222 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.771 -0.289 -1.685 1.00 0.00 H new ATOM 365 N GLY A 26 -13.676 0.351 0.893 1.00 0.00 N ATOM 366 CA GLY A 26 -14.756 1.151 0.346 1.00 0.00 C ATOM 367 C GLY A 26 -14.610 2.624 0.673 1.00 0.00 C ATOM 368 O GLY A 26 -14.214 3.421 -0.179 1.00 0.00 O ATOM 0 H GLY A 26 -13.656 0.297 1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.786 1.024 -0.736 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.707 0.788 0.736 1.00 0.00 H new ATOM 372 N LEU A 27 -14.930 2.989 1.910 1.00 0.00 N ATOM 373 CA LEU A 27 -14.834 4.377 2.348 1.00 0.00 C ATOM 374 C LEU A 27 -13.382 4.768 2.604 1.00 0.00 C ATOM 375 O LEU A 27 -12.964 5.884 2.294 1.00 0.00 O ATOM 376 CB LEU A 27 -15.663 4.591 3.616 1.00 0.00 C ATOM 377 CG LEU A 27 -16.087 6.031 3.905 1.00 0.00 C ATOM 378 CD1 LEU A 27 -17.422 6.337 3.244 1.00 0.00 C ATOM 379 CD2 LEU A 27 -16.165 6.273 5.405 1.00 0.00 C ATOM 0 H LEU A 27 -15.258 2.343 2.627 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.227 5.011 1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.560 3.976 3.548 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -15.089 4.224 4.467 1.00 0.00 H new ATOM 0 HG LEU A 27 -15.336 6.701 3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.708 7.366 3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.333 6.204 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -18.183 5.660 3.631 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -16.468 7.303 5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.895 5.594 5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.188 6.095 5.854 1.00 0.00 H new ATOM 391 N THR A 28 -12.616 3.840 3.169 1.00 0.00 N ATOM 392 CA THR A 28 -11.210 4.086 3.466 1.00 0.00 C ATOM 393 C THR A 28 -10.309 3.505 2.382 1.00 0.00 C ATOM 394 O THR A 28 -9.257 2.939 2.674 1.00 0.00 O ATOM 395 CB THR A 28 -10.810 3.487 4.827 1.00 0.00 C ATOM 396 OG1 THR A 28 -11.059 2.077 4.833 1.00 0.00 O ATOM 397 CG2 THR A 28 -11.582 4.149 5.958 1.00 0.00 C ATOM 0 H THR A 28 -12.946 2.911 3.430 1.00 0.00 H new ATOM 0 HA THR A 28 -11.079 5.168 3.502 1.00 0.00 H new ATOM 0 HB THR A 28 -9.746 3.668 4.981 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.801 1.703 5.701 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.282 3.709 6.909 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.367 5.218 5.969 1.00 0.00 H new ATOM 0 HG23 THR A 28 -12.651 3.995 5.808 1.00 0.00 H new ATOM 405 N GLY A 29 -10.730 3.649 1.129 1.00 0.00 N ATOM 406 CA GLY A 29 -9.949 3.133 0.020 1.00 0.00 C ATOM 407 C GLY A 29 -9.038 4.182 -0.586 1.00 0.00 C ATOM 408 O GLY A 29 -9.490 5.050 -1.333 1.00 0.00 O ATOM 0 H GLY A 29 -11.598 4.114 0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.349 2.290 0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.622 2.753 -0.749 1.00 0.00 H new ATOM 412 N PHE A 30 -7.752 4.105 -0.262 1.00 0.00 N ATOM 413 CA PHE A 30 -6.776 5.058 -0.778 1.00 0.00 C ATOM 414 C PHE A 30 -6.125 4.533 -2.054 1.00 0.00 C ATOM 415 O PHE A 30 -5.473 3.490 -2.048 1.00 0.00 O ATOM 416 CB PHE A 30 -5.702 5.341 0.275 1.00 0.00 C ATOM 417 CG PHE A 30 -6.213 6.111 1.460 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.058 5.512 2.380 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.849 7.434 1.653 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.530 6.218 3.471 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.317 8.145 2.742 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.158 7.536 3.652 1.00 0.00 C ATOM 0 H PHE A 30 -7.361 3.393 0.355 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.300 5.985 -1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.284 4.395 0.619 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.889 5.900 -0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.351 4.482 2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.192 7.915 0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.189 5.740 4.181 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.025 9.176 2.881 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.524 8.089 4.504 1.00 0.00 H new ATOM 432 N MET A 31 -6.309 5.265 -3.149 1.00 0.00 N ATOM 433 CA MET A 31 -5.740 4.874 -4.433 1.00 0.00 C ATOM 434 C MET A 31 -4.343 5.461 -4.610 1.00 0.00 C ATOM 435 O MET A 31 -4.190 6.623 -4.986 1.00 0.00 O ATOM 436 CB MET A 31 -6.647 5.331 -5.577 1.00 0.00 C ATOM 437 CG MET A 31 -6.265 4.745 -6.927 1.00 0.00 C ATOM 438 SD MET A 31 -7.633 4.757 -8.101 1.00 0.00 S ATOM 439 CE MET A 31 -7.389 3.185 -8.923 1.00 0.00 C ATOM 0 H MET A 31 -6.847 6.131 -3.172 1.00 0.00 H new ATOM 0 HA MET A 31 -5.663 3.787 -4.452 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.676 5.053 -5.347 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.617 6.419 -5.641 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.431 5.311 -7.341 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.918 3.721 -6.789 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.161 3.047 -9.680 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.408 3.171 -9.398 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.450 2.379 -8.192 1.00 0.00 H new ATOM 449 N CYS A 32 -3.327 4.650 -4.337 1.00 0.00 N ATOM 450 CA CYS A 32 -1.942 5.088 -4.465 1.00 0.00 C ATOM 451 C CYS A 32 -1.699 5.731 -5.827 1.00 0.00 C ATOM 452 O CYS A 32 -2.572 5.721 -6.695 1.00 0.00 O ATOM 453 CB CYS A 32 -0.991 3.906 -4.270 1.00 0.00 C ATOM 454 SG CYS A 32 0.681 4.379 -3.724 1.00 0.00 S ATOM 0 H CYS A 32 -3.437 3.685 -4.025 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.749 5.832 -3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.422 3.224 -3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.913 3.357 -5.209 1.00 0.00 H new ATOM 459 N ARG A 33 -0.507 6.290 -6.007 1.00 0.00 N ATOM 460 CA ARG A 33 -0.149 6.938 -7.263 1.00 0.00 C ATOM 461 C ARG A 33 0.181 5.904 -8.335 1.00 0.00 C ATOM 462 O ARG A 33 -0.190 6.060 -9.499 1.00 0.00 O ATOM 463 CB ARG A 33 1.045 7.873 -7.057 1.00 0.00 C ATOM 464 CG ARG A 33 2.265 7.182 -6.469 1.00 0.00 C ATOM 465 CD ARG A 33 3.526 8.004 -6.680 1.00 0.00 C ATOM 466 NE ARG A 33 3.586 9.155 -5.783 1.00 0.00 N ATOM 467 CZ ARG A 33 4.702 9.573 -5.196 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.846 8.937 -5.410 1.00 0.00 N ATOM 469 NH2 ARG A 33 4.676 10.628 -4.392 1.00 0.00 N ATOM 0 H ARG A 33 0.227 6.307 -5.299 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.006 7.522 -7.598 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.316 8.319 -8.014 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.747 8.689 -6.398 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.112 7.016 -5.403 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.387 6.202 -6.930 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.401 7.374 -6.520 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.566 8.348 -7.714 1.00 0.00 H new ATOM 0 HE ARG A 33 2.723 9.666 -5.597 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.870 8.125 -6.027 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.701 9.260 -4.958 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.798 11.119 -4.224 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.534 10.948 -3.942 1.00 0.00 H new ATOM 483 N CYS A 34 0.881 4.847 -7.935 1.00 0.00 N ATOM 484 CA CYS A 34 1.262 3.787 -8.860 1.00 0.00 C ATOM 485 C CYS A 34 0.062 3.324 -9.681 1.00 0.00 C ATOM 486 O CYS A 34 0.202 2.938 -10.841 1.00 0.00 O ATOM 487 CB CYS A 34 1.856 2.603 -8.094 1.00 0.00 C ATOM 488 SG CYS A 34 0.923 2.140 -6.600 1.00 0.00 S ATOM 0 H CYS A 34 1.196 4.702 -6.976 1.00 0.00 H new ATOM 0 HA CYS A 34 2.014 4.186 -9.541 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.906 1.741 -8.760 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.880 2.845 -7.809 1.00 0.00 H new ATOM 493 N GLY A 35 -1.119 3.367 -9.071 1.00 0.00 N ATOM 494 CA GLY A 35 -2.326 2.950 -9.760 1.00 0.00 C ATOM 495 C GLY A 35 -3.006 1.778 -9.081 1.00 0.00 C ATOM 496 O GLY A 35 -3.589 0.920 -9.744 1.00 0.00 O ATOM 0 H GLY A 35 -1.261 3.683 -8.112 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.020 3.789 -9.811 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.079 2.678 -10.786 1.00 0.00 H new ATOM 500 N THR A 36 -2.930 1.739 -7.755 1.00 0.00 N ATOM 501 CA THR A 36 -3.540 0.662 -6.986 1.00 0.00 C ATOM 502 C THR A 36 -4.363 1.212 -5.826 1.00 0.00 C ATOM 503 O THR A 36 -4.248 2.386 -5.471 1.00 0.00 O ATOM 504 CB THR A 36 -2.477 -0.305 -6.432 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.284 0.414 -6.102 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.155 -1.393 -7.446 1.00 0.00 C ATOM 0 H THR A 36 -2.452 2.441 -7.191 1.00 0.00 H new ATOM 0 HA THR A 36 -4.195 0.119 -7.668 1.00 0.00 H new ATOM 0 HB THR A 36 -2.878 -0.774 -5.533 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.048 0.245 -5.166 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.402 -2.064 -7.033 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.059 -1.958 -7.673 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.773 -0.937 -8.360 1.00 0.00 H new ATOM 514 N THR A 37 -5.194 0.357 -5.238 1.00 0.00 N ATOM 515 CA THR A 37 -6.036 0.757 -4.118 1.00 0.00 C ATOM 516 C THR A 37 -5.701 -0.042 -2.864 1.00 0.00 C ATOM 517 O THR A 37 -5.704 -1.273 -2.881 1.00 0.00 O ATOM 518 CB THR A 37 -7.530 0.575 -4.446 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.775 0.906 -5.817 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.392 1.448 -3.546 1.00 0.00 C ATOM 0 H THR A 37 -5.302 -0.617 -5.519 1.00 0.00 H new ATOM 0 HA THR A 37 -5.838 1.813 -3.935 1.00 0.00 H new ATOM 0 HB THR A 37 -7.793 -0.469 -4.273 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.727 0.786 -6.017 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.443 1.302 -3.796 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.226 1.173 -2.505 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.126 2.495 -3.692 1.00 0.00 H new ATOM 528 N PHE A 38 -5.413 0.665 -1.777 1.00 0.00 N ATOM 529 CA PHE A 38 -5.075 0.021 -0.513 1.00 0.00 C ATOM 530 C PHE A 38 -6.025 0.465 0.595 1.00 0.00 C ATOM 531 O PHE A 38 -6.908 1.295 0.376 1.00 0.00 O ATOM 532 CB PHE A 38 -3.631 0.343 -0.122 1.00 0.00 C ATOM 533 CG PHE A 38 -2.628 -0.029 -1.175 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.146 -1.325 -1.266 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.167 0.918 -2.076 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.221 -1.669 -2.234 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.243 0.579 -3.047 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.770 -0.716 -3.127 1.00 0.00 C ATOM 0 H PHE A 38 -5.407 1.684 -1.746 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.177 -1.056 -0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.549 1.410 0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.388 -0.182 0.802 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.497 -2.075 -0.573 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.534 1.932 -2.019 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.851 -2.682 -2.292 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.891 1.327 -3.743 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.049 -0.983 -3.886 1.00 0.00 H new ATOM 548 N CYS A 39 -5.838 -0.094 1.786 1.00 0.00 N ATOM 549 CA CYS A 39 -6.678 0.242 2.930 1.00 0.00 C ATOM 550 C CYS A 39 -6.041 1.348 3.766 1.00 0.00 C ATOM 551 O CYS A 39 -4.939 1.808 3.470 1.00 0.00 O ATOM 552 CB CYS A 39 -6.915 -0.996 3.797 1.00 0.00 C ATOM 553 SG CYS A 39 -5.392 -1.882 4.259 1.00 0.00 S ATOM 0 H CYS A 39 -5.112 -0.782 1.984 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.635 0.601 2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.438 -0.696 4.705 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.573 -1.681 3.262 1.00 0.00 H new ATOM 558 N GLY A 40 -6.743 1.770 4.813 1.00 0.00 N ATOM 559 CA GLY A 40 -6.231 2.818 5.676 1.00 0.00 C ATOM 560 C GLY A 40 -4.943 2.420 6.369 1.00 0.00 C ATOM 561 O GLY A 40 -4.182 3.277 6.820 1.00 0.00 O ATOM 0 H GLY A 40 -7.657 1.405 5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.060 3.719 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.982 3.066 6.426 1.00 0.00 H new ATOM 565 N SER A 41 -4.698 1.117 6.456 1.00 0.00 N ATOM 566 CA SER A 41 -3.495 0.607 7.105 1.00 0.00 C ATOM 567 C SER A 41 -2.397 0.338 6.080 1.00 0.00 C ATOM 568 O SER A 41 -1.209 0.400 6.395 1.00 0.00 O ATOM 569 CB SER A 41 -3.811 -0.675 7.878 1.00 0.00 C ATOM 570 OG SER A 41 -2.910 -0.856 8.956 1.00 0.00 O ATOM 0 H SER A 41 -5.316 0.395 6.086 1.00 0.00 H new ATOM 0 HA SER A 41 -3.139 1.365 7.803 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.832 -0.633 8.257 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.756 -1.531 7.206 1.00 0.00 H new ATOM 0 HG SER A 41 -3.134 -1.681 9.435 1.00 0.00 H new ATOM 576 N HIS A 42 -2.805 0.040 4.850 1.00 0.00 N ATOM 577 CA HIS A 42 -1.857 -0.238 3.777 1.00 0.00 C ATOM 578 C HIS A 42 -1.893 0.863 2.721 1.00 0.00 C ATOM 579 O HIS A 42 -1.504 0.649 1.573 1.00 0.00 O ATOM 580 CB HIS A 42 -2.167 -1.589 3.131 1.00 0.00 C ATOM 581 CG HIS A 42 -2.165 -2.731 4.101 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.859 -3.903 3.885 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.546 -2.876 5.296 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.669 -4.719 4.907 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.876 -4.119 5.777 1.00 0.00 N ATOM 0 H HIS A 42 -3.785 -0.015 4.572 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.857 -0.271 4.209 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.142 -1.536 2.647 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.433 -1.786 2.349 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.911 -2.149 5.781 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.090 -5.708 5.013 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.560 -4.515 6.662 1.00 0.00 H new ATOM 593 N ARG A 43 -2.364 2.041 3.118 1.00 0.00 N ATOM 594 CA ARG A 43 -2.453 3.175 2.206 1.00 0.00 C ATOM 595 C ARG A 43 -1.064 3.705 1.861 1.00 0.00 C ATOM 596 O ARG A 43 -0.839 4.217 0.764 1.00 0.00 O ATOM 597 CB ARG A 43 -3.296 4.290 2.826 1.00 0.00 C ATOM 598 CG ARG A 43 -2.623 4.983 4.000 1.00 0.00 C ATOM 599 CD ARG A 43 -3.553 5.987 4.662 1.00 0.00 C ATOM 600 NE ARG A 43 -3.038 6.443 5.950 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.811 6.883 6.937 1.00 0.00 C ATOM 602 NH1 ARG A 43 -5.127 6.925 6.783 1.00 0.00 N ATOM 603 NH2 ARG A 43 -3.268 7.281 8.080 1.00 0.00 N ATOM 0 H ARG A 43 -2.690 2.235 4.065 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.932 2.834 1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.523 5.031 2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.247 3.873 3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.309 4.239 4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.722 5.492 3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.690 6.844 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.534 5.534 4.804 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.029 6.423 6.100 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.548 6.619 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.719 7.263 7.542 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.256 7.249 8.202 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.863 7.619 8.837 1.00 0.00 H new ATOM 617 N TYR A 44 -0.137 3.579 2.804 1.00 0.00 N ATOM 618 CA TYR A 44 1.229 4.048 2.601 1.00 0.00 C ATOM 619 C TYR A 44 1.938 3.215 1.537 1.00 0.00 C ATOM 620 O TYR A 44 1.689 2.020 1.379 1.00 0.00 O ATOM 621 CB TYR A 44 2.010 3.991 3.914 1.00 0.00 C ATOM 622 CG TYR A 44 1.519 4.972 4.955 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.607 6.342 4.742 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.965 4.529 6.149 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.160 7.242 5.690 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.514 5.421 7.102 1.00 0.00 C ATOM 627 CZ TYR A 44 0.615 6.777 6.868 1.00 0.00 C ATOM 628 OH TYR A 44 0.167 7.670 7.815 1.00 0.00 O ATOM 0 H TYR A 44 -0.306 3.156 3.717 1.00 0.00 H new ATOM 0 HA TYR A 44 1.185 5.081 2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.947 2.982 4.320 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.062 4.188 3.710 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.032 6.710 3.820 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.885 3.468 6.336 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.237 8.304 5.509 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.085 5.059 8.025 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.189 7.179 8.585 1.00 0.00 H new ATOM 638 N PRO A 45 2.845 3.861 0.790 1.00 0.00 N ATOM 639 CA PRO A 45 3.611 3.200 -0.271 1.00 0.00 C ATOM 640 C PRO A 45 4.628 2.207 0.280 1.00 0.00 C ATOM 641 O PRO A 45 4.785 1.107 -0.248 1.00 0.00 O ATOM 642 CB PRO A 45 4.323 4.361 -0.970 1.00 0.00 C ATOM 643 CG PRO A 45 4.423 5.425 0.068 1.00 0.00 C ATOM 644 CD PRO A 45 3.194 5.285 0.923 1.00 0.00 C ATOM 0 HA PRO A 45 2.971 2.614 -0.931 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.309 4.063 -1.328 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.760 4.706 -1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.328 5.306 0.663 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.470 6.413 -0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.393 5.554 1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.387 5.930 0.575 1.00 0.00 H new ATOM 652 N GLU A 46 5.317 2.603 1.347 1.00 0.00 N ATOM 653 CA GLU A 46 6.320 1.746 1.969 1.00 0.00 C ATOM 654 C GLU A 46 5.713 0.406 2.375 1.00 0.00 C ATOM 655 O GLU A 46 6.362 -0.636 2.280 1.00 0.00 O ATOM 656 CB GLU A 46 6.925 2.437 3.193 1.00 0.00 C ATOM 657 CG GLU A 46 5.974 2.522 4.375 1.00 0.00 C ATOM 658 CD GLU A 46 6.676 2.917 5.660 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.228 4.035 5.716 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.672 2.106 6.610 1.00 0.00 O ATOM 0 H GLU A 46 5.199 3.510 1.798 1.00 0.00 H new ATOM 0 HA GLU A 46 7.108 1.562 1.239 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.822 1.898 3.497 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.236 3.444 2.915 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.191 3.248 4.155 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.485 1.558 4.514 1.00 0.00 H new ATOM 667 N VAL A 47 4.464 0.441 2.830 1.00 0.00 N ATOM 668 CA VAL A 47 3.769 -0.769 3.250 1.00 0.00 C ATOM 669 C VAL A 47 3.693 -1.783 2.114 1.00 0.00 C ATOM 670 O VAL A 47 4.079 -2.941 2.274 1.00 0.00 O ATOM 671 CB VAL A 47 2.343 -0.456 3.740 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.610 -1.737 4.106 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.384 0.501 4.922 1.00 0.00 C ATOM 0 H VAL A 47 3.913 1.295 2.917 1.00 0.00 H new ATOM 0 HA VAL A 47 4.343 -1.193 4.073 1.00 0.00 H new ATOM 0 HB VAL A 47 1.797 0.027 2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.604 -1.495 4.450 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.548 -2.384 3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.151 -2.252 4.900 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.368 0.711 5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.947 0.048 5.738 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.867 1.431 4.621 1.00 0.00 H new ATOM 683 N HIS A 48 3.194 -1.339 0.965 1.00 0.00 N ATOM 684 CA HIS A 48 3.069 -2.207 -0.200 1.00 0.00 C ATOM 685 C HIS A 48 4.225 -1.985 -1.171 1.00 0.00 C ATOM 686 O HIS A 48 4.057 -2.087 -2.385 1.00 0.00 O ATOM 687 CB HIS A 48 1.737 -1.956 -0.909 1.00 0.00 C ATOM 688 CG HIS A 48 1.649 -0.609 -1.558 1.00 0.00 C ATOM 689 ND1 HIS A 48 1.024 0.470 -0.969 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.112 -0.169 -2.751 1.00 0.00 C ATOM 691 CE1 HIS A 48 1.105 1.515 -1.773 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.762 1.154 -2.861 1.00 0.00 N ATOM 0 H HIS A 48 2.870 -0.383 0.816 1.00 0.00 H new ATOM 0 HA HIS A 48 3.100 -3.241 0.144 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.587 -2.726 -1.666 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.926 -2.056 -0.188 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.570 0.462 -0.056 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.656 -0.750 -3.481 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.703 2.497 -1.575 1.00 0.00 H new ATOM 700 N GLY A 49 5.398 -1.679 -0.626 1.00 0.00 N ATOM 701 CA GLY A 49 6.564 -1.446 -1.458 1.00 0.00 C ATOM 702 C GLY A 49 6.211 -0.807 -2.786 1.00 0.00 C ATOM 703 O GLY A 49 6.402 -1.408 -3.843 1.00 0.00 O ATOM 0 H GLY A 49 5.562 -1.588 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.265 -0.804 -0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.073 -2.393 -1.638 1.00 0.00 H new ATOM 707 N CYS A 50 5.691 0.416 -2.733 1.00 0.00 N ATOM 708 CA CYS A 50 5.307 1.137 -3.940 1.00 0.00 C ATOM 709 C CYS A 50 6.356 0.961 -5.035 1.00 0.00 C ATOM 710 O CYS A 50 7.520 1.321 -4.860 1.00 0.00 O ATOM 711 CB CYS A 50 5.119 2.624 -3.633 1.00 0.00 C ATOM 712 SG CYS A 50 4.193 3.535 -4.910 1.00 0.00 S ATOM 0 H CYS A 50 5.526 0.928 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 50 4.363 0.724 -4.295 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.598 2.725 -2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.099 3.086 -3.511 1.00 0.00 H new ATOM 717 N THR A 51 5.934 0.406 -6.167 1.00 0.00 N ATOM 718 CA THR A 51 6.835 0.181 -7.291 1.00 0.00 C ATOM 719 C THR A 51 7.274 1.501 -7.916 1.00 0.00 C ATOM 720 O THR A 51 6.745 1.917 -8.947 1.00 0.00 O ATOM 721 CB THR A 51 6.176 -0.693 -8.374 1.00 0.00 C ATOM 722 OG1 THR A 51 4.959 -0.085 -8.820 1.00 0.00 O ATOM 723 CG2 THR A 51 5.886 -2.088 -7.841 1.00 0.00 C ATOM 0 H THR A 51 4.973 0.104 -6.330 1.00 0.00 H new ATOM 0 HA THR A 51 7.708 -0.340 -6.897 1.00 0.00 H new ATOM 0 HB THR A 51 6.868 -0.778 -9.212 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.142 0.828 -9.125 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.421 -2.687 -8.624 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.818 -2.559 -7.529 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.211 -2.019 -6.988 1.00 0.00 H new ATOM 731 N PHE A 52 8.244 2.155 -7.286 1.00 0.00 N ATOM 732 CA PHE A 52 8.753 3.429 -7.781 1.00 0.00 C ATOM 733 C PHE A 52 9.797 3.209 -8.872 1.00 0.00 C ATOM 734 O PHE A 52 10.600 2.280 -8.800 1.00 0.00 O ATOM 735 CB PHE A 52 9.361 4.239 -6.634 1.00 0.00 C ATOM 736 CG PHE A 52 9.451 5.711 -6.922 1.00 0.00 C ATOM 737 CD1 PHE A 52 8.319 6.434 -7.263 1.00 0.00 C ATOM 738 CD2 PHE A 52 10.667 6.371 -6.852 1.00 0.00 C ATOM 739 CE1 PHE A 52 8.399 7.788 -7.529 1.00 0.00 C ATOM 740 CE2 PHE A 52 10.753 7.725 -7.117 1.00 0.00 C ATOM 741 CZ PHE A 52 9.618 8.434 -7.455 1.00 0.00 C ATOM 0 H PHE A 52 8.693 1.824 -6.432 1.00 0.00 H new ATOM 0 HA PHE A 52 7.918 3.985 -8.207 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.762 4.088 -5.736 1.00 0.00 H new ATOM 0 HB3 PHE A 52 10.359 3.857 -6.419 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.364 5.934 -7.322 1.00 0.00 H new ATOM 0 HD2 PHE A 52 11.558 5.821 -6.587 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.510 8.340 -7.794 1.00 0.00 H new ATOM 0 HE2 PHE A 52 11.707 8.228 -7.060 1.00 0.00 H new ATOM 0 HZ PHE A 52 9.683 9.492 -7.661 1.00 0.00 H new ATOM 751 N ASP A 53 9.777 4.072 -9.883 1.00 0.00 N ATOM 752 CA ASP A 53 10.721 3.974 -10.990 1.00 0.00 C ATOM 753 C ASP A 53 11.681 5.160 -10.992 1.00 0.00 C ATOM 754 O ASP A 53 12.024 5.693 -12.047 1.00 0.00 O ATOM 755 CB ASP A 53 9.973 3.906 -12.322 1.00 0.00 C ATOM 756 CG ASP A 53 9.546 2.495 -12.675 1.00 0.00 C ATOM 757 OD1 ASP A 53 10.425 1.611 -12.747 1.00 0.00 O ATOM 758 OD2 ASP A 53 8.334 2.274 -12.880 1.00 0.00 O ATOM 0 H ASP A 53 9.118 4.847 -9.958 1.00 0.00 H new ATOM 0 HA ASP A 53 11.301 3.060 -10.861 1.00 0.00 H new ATOM 0 HB2 ASP A 53 9.093 4.548 -12.274 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.611 4.298 -13.114 1.00 0.00 H new ATOM 763 N PHE A 54 12.111 5.569 -9.803 1.00 0.00 N ATOM 764 CA PHE A 54 13.030 6.693 -9.667 1.00 0.00 C ATOM 765 C PHE A 54 12.860 7.677 -10.820 1.00 0.00 C ATOM 766 O PHE A 54 13.829 8.049 -11.483 1.00 0.00 O ATOM 767 CB PHE A 54 14.475 6.194 -9.616 1.00 0.00 C ATOM 768 CG PHE A 54 14.676 5.031 -8.686 1.00 0.00 C ATOM 769 CD1 PHE A 54 14.500 3.732 -9.133 1.00 0.00 C ATOM 770 CD2 PHE A 54 15.040 5.238 -7.365 1.00 0.00 C ATOM 771 CE1 PHE A 54 14.684 2.659 -8.280 1.00 0.00 C ATOM 772 CE2 PHE A 54 15.226 4.170 -6.508 1.00 0.00 C ATOM 773 CZ PHE A 54 15.047 2.879 -6.966 1.00 0.00 C ATOM 0 H PHE A 54 11.838 5.139 -8.920 1.00 0.00 H new ATOM 0 HA PHE A 54 12.798 7.209 -8.735 1.00 0.00 H new ATOM 0 HB2 PHE A 54 14.786 5.904 -10.620 1.00 0.00 H new ATOM 0 HB3 PHE A 54 15.123 7.013 -9.305 1.00 0.00 H new ATOM 0 HD1 PHE A 54 14.216 3.555 -10.160 1.00 0.00 H new ATOM 0 HD2 PHE A 54 15.180 6.245 -7.001 1.00 0.00 H new ATOM 0 HE1 PHE A 54 14.544 1.651 -8.641 1.00 0.00 H new ATOM 0 HE2 PHE A 54 15.511 4.344 -5.481 1.00 0.00 H new ATOM 0 HZ PHE A 54 15.191 2.043 -6.297 1.00 0.00 H new ATOM 783 N LYS A 55 11.621 8.095 -11.056 1.00 0.00 N ATOM 784 CA LYS A 55 11.321 9.036 -12.128 1.00 0.00 C ATOM 785 C LYS A 55 11.360 10.473 -11.618 1.00 0.00 C ATOM 786 O LYS A 55 11.500 10.712 -10.419 1.00 0.00 O ATOM 787 CB LYS A 55 9.946 8.734 -12.730 1.00 0.00 C ATOM 788 CG LYS A 55 9.829 7.334 -13.307 1.00 0.00 C ATOM 789 CD LYS A 55 8.753 7.260 -14.377 1.00 0.00 C ATOM 790 CE LYS A 55 8.657 5.866 -14.976 1.00 0.00 C ATOM 791 NZ LYS A 55 9.713 5.626 -15.998 1.00 0.00 N ATOM 0 H LYS A 55 10.807 7.796 -10.518 1.00 0.00 H new ATOM 0 HA LYS A 55 12.082 8.923 -12.900 1.00 0.00 H new ATOM 0 HB2 LYS A 55 9.185 8.866 -11.961 1.00 0.00 H new ATOM 0 HB3 LYS A 55 9.735 9.460 -13.515 1.00 0.00 H new ATOM 0 HG2 LYS A 55 10.787 7.033 -13.732 1.00 0.00 H new ATOM 0 HG3 LYS A 55 9.599 6.629 -12.509 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.791 7.539 -13.947 1.00 0.00 H new ATOM 0 HD3 LYS A 55 8.972 7.981 -15.165 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.744 5.123 -14.183 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.675 5.733 -15.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 9.613 4.665 -16.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 9.615 6.318 -16.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 10.650 5.727 -15.559 1.00 0.00 H new ATOM 805 N SER A 56 11.234 11.426 -12.536 1.00 0.00 N ATOM 806 CA SER A 56 11.257 12.839 -12.179 1.00 0.00 C ATOM 807 C SER A 56 9.840 13.386 -12.033 1.00 0.00 C ATOM 808 O SER A 56 8.864 12.699 -12.331 1.00 0.00 O ATOM 809 CB SER A 56 12.020 13.641 -13.235 1.00 0.00 C ATOM 810 OG SER A 56 13.419 13.556 -13.028 1.00 0.00 O ATOM 0 H SER A 56 11.115 11.245 -13.533 1.00 0.00 H new ATOM 0 HA SER A 56 11.766 12.938 -11.220 1.00 0.00 H new ATOM 0 HB2 SER A 56 11.773 13.267 -14.229 1.00 0.00 H new ATOM 0 HB3 SER A 56 11.707 14.684 -13.200 1.00 0.00 H new ATOM 0 HG SER A 56 13.884 14.075 -13.717 1.00 0.00 H new ATOM 816 N ALA A 57 9.737 14.628 -11.572 1.00 0.00 N ATOM 817 CA ALA A 57 8.440 15.270 -11.389 1.00 0.00 C ATOM 818 C ALA A 57 8.134 16.226 -12.536 1.00 0.00 C ATOM 819 O ALA A 57 7.156 16.049 -13.261 1.00 0.00 O ATOM 820 CB ALA A 57 8.400 16.007 -10.059 1.00 0.00 C ATOM 0 H ALA A 57 10.535 15.210 -11.318 1.00 0.00 H new ATOM 0 HA ALA A 57 7.675 14.494 -11.385 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.427 16.482 -9.935 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.565 15.300 -9.246 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.180 16.768 -10.041 1.00 0.00 H new ATOM 826 N GLY A 58 8.977 17.242 -12.695 1.00 0.00 N ATOM 827 CA GLY A 58 8.778 18.212 -13.756 1.00 0.00 C ATOM 828 C GLY A 58 9.969 18.305 -14.688 1.00 0.00 C ATOM 829 O GLY A 58 10.462 19.397 -14.970 1.00 0.00 O ATOM 0 H GLY A 58 9.794 17.411 -12.108 1.00 0.00 H new ATOM 0 HA2 GLY A 58 7.892 17.941 -14.330 1.00 0.00 H new ATOM 0 HA3 GLY A 58 8.587 19.191 -13.317 1.00 0.00 H new ATOM 833 N SER A 59 10.435 17.156 -15.166 1.00 0.00 N ATOM 834 CA SER A 59 11.580 17.111 -16.068 1.00 0.00 C ATOM 835 C SER A 59 11.377 18.053 -17.251 1.00 0.00 C ATOM 836 O SER A 59 10.317 18.658 -17.402 1.00 0.00 O ATOM 837 CB SER A 59 11.805 15.684 -16.570 1.00 0.00 C ATOM 838 OG SER A 59 10.787 15.295 -17.475 1.00 0.00 O ATOM 0 H SER A 59 10.037 16.243 -14.944 1.00 0.00 H new ATOM 0 HA SER A 59 12.461 17.436 -15.514 1.00 0.00 H new ATOM 0 HB2 SER A 59 12.776 15.616 -17.060 1.00 0.00 H new ATOM 0 HB3 SER A 59 11.826 14.997 -15.724 1.00 0.00 H new ATOM 0 HG SER A 59 10.955 14.380 -17.782 1.00 0.00 H new ATOM 844 N GLY A 60 12.403 18.171 -18.089 1.00 0.00 N ATOM 845 CA GLY A 60 12.318 19.040 -19.248 1.00 0.00 C ATOM 846 C GLY A 60 11.160 18.681 -20.158 1.00 0.00 C ATOM 847 O GLY A 60 10.272 17.910 -19.794 1.00 0.00 O ATOM 0 H GLY A 60 13.291 17.680 -17.986 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.209 20.073 -18.917 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.250 18.982 -19.811 1.00 0.00 H new ATOM 851 N PRO A 61 11.159 19.250 -21.373 1.00 0.00 N ATOM 852 CA PRO A 61 10.107 19.002 -22.362 1.00 0.00 C ATOM 853 C PRO A 61 10.157 17.583 -22.919 1.00 0.00 C ATOM 854 O PRO A 61 9.413 17.239 -23.837 1.00 0.00 O ATOM 855 CB PRO A 61 10.409 20.020 -23.464 1.00 0.00 C ATOM 856 CG PRO A 61 11.868 20.292 -23.339 1.00 0.00 C ATOM 857 CD PRO A 61 12.186 20.179 -21.874 1.00 0.00 C ATOM 0 HA PRO A 61 9.111 19.103 -21.931 1.00 0.00 H new ATOM 0 HB2 PRO A 61 10.163 19.622 -24.449 1.00 0.00 H new ATOM 0 HB3 PRO A 61 9.824 20.930 -23.333 1.00 0.00 H new ATOM 0 HG2 PRO A 61 12.450 19.577 -23.921 1.00 0.00 H new ATOM 0 HG3 PRO A 61 12.114 21.285 -23.716 1.00 0.00 H new ATOM 0 HD2 PRO A 61 13.192 19.793 -21.710 1.00 0.00 H new ATOM 0 HD3 PRO A 61 12.131 21.146 -21.375 1.00 0.00 H new ATOM 865 N SER A 62 11.040 16.763 -22.357 1.00 0.00 N ATOM 866 CA SER A 62 11.190 15.382 -22.800 1.00 0.00 C ATOM 867 C SER A 62 9.867 14.834 -23.327 1.00 0.00 C ATOM 868 O SER A 62 9.023 14.372 -22.560 1.00 0.00 O ATOM 869 CB SER A 62 11.695 14.507 -21.650 1.00 0.00 C ATOM 870 OG SER A 62 12.362 13.357 -22.140 1.00 0.00 O ATOM 0 H SER A 62 11.662 17.031 -21.594 1.00 0.00 H new ATOM 0 HA SER A 62 11.920 15.363 -23.609 1.00 0.00 H new ATOM 0 HB2 SER A 62 12.373 15.084 -21.020 1.00 0.00 H new ATOM 0 HB3 SER A 62 10.856 14.205 -21.023 1.00 0.00 H new ATOM 0 HG SER A 62 12.677 12.815 -21.386 1.00 0.00 H new ATOM 876 N SER A 63 9.694 14.890 -24.644 1.00 0.00 N ATOM 877 CA SER A 63 8.473 14.403 -25.276 1.00 0.00 C ATOM 878 C SER A 63 8.425 12.878 -25.263 1.00 0.00 C ATOM 879 O SER A 63 9.340 12.213 -25.747 1.00 0.00 O ATOM 880 CB SER A 63 8.379 14.915 -26.715 1.00 0.00 C ATOM 881 OG SER A 63 8.218 16.323 -26.745 1.00 0.00 O ATOM 0 H SER A 63 10.384 15.268 -25.294 1.00 0.00 H new ATOM 0 HA SER A 63 7.624 14.781 -24.707 1.00 0.00 H new ATOM 0 HB2 SER A 63 9.279 14.637 -27.263 1.00 0.00 H new ATOM 0 HB3 SER A 63 7.539 14.439 -27.220 1.00 0.00 H new ATOM 0 HG SER A 63 8.473 16.700 -25.877 1.00 0.00 H new ATOM 887 N GLY A 64 7.350 12.331 -24.703 1.00 0.00 N ATOM 888 CA GLY A 64 7.202 10.889 -24.636 1.00 0.00 C ATOM 889 C GLY A 64 5.788 10.467 -24.287 1.00 0.00 C ATOM 890 O GLY A 64 5.548 9.276 -24.099 1.00 0.00 O ATOM 0 H GLY A 64 6.580 12.861 -24.295 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.482 10.453 -25.595 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.891 10.490 -23.892 1.00 0.00 H new TER 894 GLY A 64 HETATM 895 ZN ZN A 201 -5.040 -3.849 3.066 1.00 0.00 ZN HETATM 896 ZN ZN A 401 2.018 2.674 -4.607 1.00 0.00 ZN