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 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 22:sc= 0.121 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 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.709 USER MOD Single : A 13 GLN : amide:sc= -0.199 X(o=-0.2,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0854 K(o=-0.085,f=-1.6) USER MOD Single : A 19 THR OG1 : rot 67:sc= 0.839 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 131:sc= 0.752 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= -4.27! C(o=-4.3!,f=-7.6!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -4:sc= 0.161 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -38.892 -30.451 -23.748 1.00 0.00 N ATOM 2 CA GLY A 1 -38.372 -29.714 -22.611 1.00 0.00 C ATOM 3 C GLY A 1 -37.383 -28.640 -23.019 1.00 0.00 C ATOM 4 O GLY A 1 -36.312 -28.941 -23.545 1.00 0.00 O ATOM 0 H1 GLY A 1 -39.563 -31.173 -23.416 1.00 0.00 H new ATOM 0 H2 GLY A 1 -39.379 -29.796 -24.393 1.00 0.00 H new ATOM 0 H3 GLY A 1 -38.107 -30.913 -24.251 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -39.200 -29.255 -22.070 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -37.888 -30.407 -21.923 1.00 0.00 H new ATOM 8 N SER A 2 -37.743 -27.384 -22.778 1.00 0.00 N ATOM 9 CA SER A 2 -36.882 -26.261 -23.129 1.00 0.00 C ATOM 10 C SER A 2 -36.499 -25.460 -21.888 1.00 0.00 C ATOM 11 O SER A 2 -37.252 -24.598 -21.436 1.00 0.00 O ATOM 12 CB SER A 2 -37.581 -25.351 -24.141 1.00 0.00 C ATOM 13 OG SER A 2 -37.682 -25.980 -25.407 1.00 0.00 O ATOM 0 H SER A 2 -38.625 -27.118 -22.341 1.00 0.00 H new ATOM 0 HA SER A 2 -35.972 -26.660 -23.577 1.00 0.00 H new ATOM 0 HB2 SER A 2 -38.576 -25.095 -23.778 1.00 0.00 H new ATOM 0 HB3 SER A 2 -37.027 -24.417 -24.238 1.00 0.00 H new ATOM 0 HG SER A 2 -38.134 -25.379 -26.036 1.00 0.00 H new ATOM 19 N SER A 3 -35.324 -25.753 -21.341 1.00 0.00 N ATOM 20 CA SER A 3 -34.842 -25.064 -20.150 1.00 0.00 C ATOM 21 C SER A 3 -33.623 -24.205 -20.475 1.00 0.00 C ATOM 22 O SER A 3 -32.683 -24.661 -21.124 1.00 0.00 O ATOM 23 CB SER A 3 -34.490 -26.076 -19.057 1.00 0.00 C ATOM 24 OG SER A 3 -33.386 -26.877 -19.440 1.00 0.00 O ATOM 0 H SER A 3 -34.688 -26.463 -21.704 1.00 0.00 H new ATOM 0 HA SER A 3 -35.638 -24.413 -19.790 1.00 0.00 H new ATOM 0 HB2 SER A 3 -34.258 -25.550 -18.131 1.00 0.00 H new ATOM 0 HB3 SER A 3 -35.352 -26.712 -18.855 1.00 0.00 H new ATOM 0 HG SER A 3 -32.869 -26.412 -20.131 1.00 0.00 H new ATOM 30 N GLY A 4 -33.648 -22.957 -20.017 1.00 0.00 N ATOM 31 CA GLY A 4 -32.540 -22.053 -20.268 1.00 0.00 C ATOM 32 C GLY A 4 -31.361 -22.312 -19.351 1.00 0.00 C ATOM 33 O GLY A 4 -31.313 -23.332 -18.664 1.00 0.00 O ATOM 0 H GLY A 4 -34.415 -22.556 -19.477 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -32.219 -22.155 -21.305 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -32.878 -21.025 -20.139 1.00 0.00 H new ATOM 37 N SER A 5 -30.407 -21.387 -19.342 1.00 0.00 N ATOM 38 CA SER A 5 -29.219 -21.523 -18.507 1.00 0.00 C ATOM 39 C SER A 5 -29.153 -20.405 -17.471 1.00 0.00 C ATOM 40 O SER A 5 -29.690 -19.317 -17.679 1.00 0.00 O ATOM 41 CB SER A 5 -27.957 -21.506 -19.372 1.00 0.00 C ATOM 42 OG SER A 5 -27.809 -22.724 -20.082 1.00 0.00 O ATOM 0 H SER A 5 -30.433 -20.536 -19.903 1.00 0.00 H new ATOM 0 HA SER A 5 -29.280 -22.477 -17.984 1.00 0.00 H new ATOM 0 HB2 SER A 5 -28.006 -20.675 -20.076 1.00 0.00 H new ATOM 0 HB3 SER A 5 -27.083 -21.340 -18.742 1.00 0.00 H new ATOM 0 HG SER A 5 -26.996 -22.687 -20.629 1.00 0.00 H new ATOM 48 N SER A 6 -28.491 -20.683 -16.352 1.00 0.00 N ATOM 49 CA SER A 6 -28.357 -19.703 -15.280 1.00 0.00 C ATOM 50 C SER A 6 -27.461 -18.546 -15.710 1.00 0.00 C ATOM 51 O SER A 6 -26.396 -18.753 -16.291 1.00 0.00 O ATOM 52 CB SER A 6 -27.787 -20.365 -14.024 1.00 0.00 C ATOM 53 OG SER A 6 -27.811 -19.474 -12.922 1.00 0.00 O ATOM 0 H SER A 6 -28.039 -21.578 -16.164 1.00 0.00 H new ATOM 0 HA SER A 6 -29.348 -19.308 -15.056 1.00 0.00 H new ATOM 0 HB2 SER A 6 -28.365 -21.258 -13.786 1.00 0.00 H new ATOM 0 HB3 SER A 6 -26.763 -20.688 -14.212 1.00 0.00 H new ATOM 0 HG SER A 6 -27.443 -19.921 -12.131 1.00 0.00 H new ATOM 59 N GLY A 7 -27.901 -17.325 -15.420 1.00 0.00 N ATOM 60 CA GLY A 7 -27.128 -16.152 -15.784 1.00 0.00 C ATOM 61 C GLY A 7 -27.539 -14.921 -15.001 1.00 0.00 C ATOM 62 O GLY A 7 -27.281 -14.826 -13.801 1.00 0.00 O ATOM 0 H GLY A 7 -28.779 -17.128 -14.940 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -26.070 -16.351 -15.614 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -27.248 -15.958 -16.850 1.00 0.00 H new ATOM 66 N GLN A 8 -28.180 -13.976 -15.681 1.00 0.00 N ATOM 67 CA GLN A 8 -28.625 -12.743 -15.041 1.00 0.00 C ATOM 68 C GLN A 8 -27.588 -12.244 -14.040 1.00 0.00 C ATOM 69 O GLN A 8 -27.880 -12.021 -12.865 1.00 0.00 O ATOM 70 CB GLN A 8 -29.965 -12.965 -14.337 1.00 0.00 C ATOM 71 CG GLN A 8 -31.127 -13.178 -15.294 1.00 0.00 C ATOM 72 CD GLN A 8 -32.467 -13.206 -14.587 1.00 0.00 C ATOM 73 OE1 GLN A 8 -33.073 -14.265 -14.420 1.00 0.00 O ATOM 74 NE2 GLN A 8 -32.939 -12.038 -14.167 1.00 0.00 N ATOM 0 H GLN A 8 -28.403 -14.040 -16.674 1.00 0.00 H new ATOM 0 HA GLN A 8 -28.750 -11.986 -15.815 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -29.882 -13.831 -13.681 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -30.180 -12.105 -13.703 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -31.130 -12.382 -16.039 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -30.984 -14.116 -15.830 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -32.404 -11.185 -14.326 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -33.837 -11.994 -13.685 1.00 0.00 H new ATOM 83 N PRO A 9 -26.346 -12.065 -14.514 1.00 0.00 N ATOM 84 CA PRO A 9 -25.240 -11.590 -13.677 1.00 0.00 C ATOM 85 C PRO A 9 -25.404 -10.128 -13.275 1.00 0.00 C ATOM 86 O PRO A 9 -26.074 -9.357 -13.961 1.00 0.00 O ATOM 87 CB PRO A 9 -24.014 -11.764 -14.577 1.00 0.00 C ATOM 88 CG PRO A 9 -24.552 -11.704 -15.965 1.00 0.00 C ATOM 89 CD PRO A 9 -25.926 -12.311 -15.904 1.00 0.00 C ATOM 0 HA PRO A 9 -25.176 -12.137 -12.737 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -23.280 -10.977 -14.403 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -23.515 -12.714 -14.387 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -24.596 -10.675 -16.322 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -23.913 -12.254 -16.655 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -26.604 -11.843 -16.618 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -25.905 -13.376 -16.135 1.00 0.00 H new ATOM 97 N SER A 10 -24.786 -9.753 -12.160 1.00 0.00 N ATOM 98 CA SER A 10 -24.866 -8.384 -11.665 1.00 0.00 C ATOM 99 C SER A 10 -23.665 -7.566 -12.132 1.00 0.00 C ATOM 100 O SER A 10 -22.545 -8.067 -12.239 1.00 0.00 O ATOM 101 CB SER A 10 -24.940 -8.374 -10.137 1.00 0.00 C ATOM 102 OG SER A 10 -24.839 -7.055 -9.629 1.00 0.00 O ATOM 0 H SER A 10 -24.224 -10.378 -11.582 1.00 0.00 H new ATOM 0 HA SER A 10 -25.772 -7.931 -12.068 1.00 0.00 H new ATOM 0 HB2 SER A 10 -25.880 -8.821 -9.813 1.00 0.00 H new ATOM 0 HB3 SER A 10 -24.137 -8.987 -9.727 1.00 0.00 H new ATOM 0 HG SER A 10 -24.891 -7.076 -8.651 1.00 0.00 H new ATOM 108 N PRO A 11 -23.902 -6.278 -12.417 1.00 0.00 N ATOM 109 CA PRO A 11 -22.853 -5.362 -12.877 1.00 0.00 C ATOM 110 C PRO A 11 -21.847 -5.036 -11.779 1.00 0.00 C ATOM 111 O PRO A 11 -22.172 -5.015 -10.591 1.00 0.00 O ATOM 112 CB PRO A 11 -23.630 -4.107 -13.281 1.00 0.00 C ATOM 113 CG PRO A 11 -24.879 -4.156 -12.469 1.00 0.00 C ATOM 114 CD PRO A 11 -25.213 -5.614 -12.312 1.00 0.00 C ATOM 0 HA PRO A 11 -22.262 -5.792 -13.686 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -23.058 -3.203 -13.073 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -23.852 -4.105 -14.348 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -24.732 -3.682 -11.498 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -25.689 -3.621 -12.966 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -25.690 -5.816 -11.353 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -25.899 -5.955 -13.087 1.00 0.00 H new ATOM 122 N PRO A 12 -20.595 -4.774 -12.181 1.00 0.00 N ATOM 123 CA PRO A 12 -19.515 -4.442 -11.246 1.00 0.00 C ATOM 124 C PRO A 12 -19.702 -3.070 -10.609 1.00 0.00 C ATOM 125 O PRO A 12 -19.286 -2.055 -11.167 1.00 0.00 O ATOM 126 CB PRO A 12 -18.265 -4.457 -12.129 1.00 0.00 C ATOM 127 CG PRO A 12 -18.766 -4.166 -13.501 1.00 0.00 C ATOM 128 CD PRO A 12 -20.136 -4.781 -13.580 1.00 0.00 C ATOM 0 HA PRO A 12 -19.471 -5.139 -10.409 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.542 -3.708 -11.805 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.763 -5.424 -12.088 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -18.809 -3.092 -13.681 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -18.104 -4.589 -14.256 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -20.799 -4.203 -14.223 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -20.100 -5.792 -13.986 1.00 0.00 H new ATOM 136 N GLN A 13 -20.329 -3.047 -9.437 1.00 0.00 N ATOM 137 CA GLN A 13 -20.570 -1.797 -8.725 1.00 0.00 C ATOM 138 C GLN A 13 -19.290 -1.289 -8.069 1.00 0.00 C ATOM 139 O GLN A 13 -19.085 -1.465 -6.868 1.00 0.00 O ATOM 140 CB GLN A 13 -21.658 -1.991 -7.667 1.00 0.00 C ATOM 141 CG GLN A 13 -23.049 -2.177 -8.251 1.00 0.00 C ATOM 142 CD GLN A 13 -23.802 -0.869 -8.393 1.00 0.00 C ATOM 143 OE1 GLN A 13 -24.691 -0.562 -7.598 1.00 0.00 O ATOM 144 NE2 GLN A 13 -23.449 -0.090 -9.409 1.00 0.00 N ATOM 0 H GLN A 13 -20.679 -3.878 -8.961 1.00 0.00 H new ATOM 0 HA GLN A 13 -20.905 -1.054 -9.449 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -21.410 -2.860 -7.058 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -21.665 -1.127 -7.002 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -22.968 -2.653 -9.228 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -23.619 -2.853 -7.614 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -22.707 -0.384 -10.043 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -23.920 0.803 -9.555 1.00 0.00 H new ATOM 153 N ARG A 14 -18.433 -0.659 -8.865 1.00 0.00 N ATOM 154 CA ARG A 14 -17.173 -0.127 -8.361 1.00 0.00 C ATOM 155 C ARG A 14 -16.583 -1.043 -7.293 1.00 0.00 C ATOM 156 O ARG A 14 -16.237 -0.613 -6.193 1.00 0.00 O ATOM 157 CB ARG A 14 -17.380 1.276 -7.787 1.00 0.00 C ATOM 158 CG ARG A 14 -16.112 2.113 -7.751 1.00 0.00 C ATOM 159 CD ARG A 14 -15.733 2.610 -9.138 1.00 0.00 C ATOM 160 NE ARG A 14 -16.469 3.816 -9.507 1.00 0.00 N ATOM 161 CZ ARG A 14 -16.753 4.148 -10.761 1.00 0.00 C ATOM 162 NH1 ARG A 14 -16.365 3.369 -11.761 1.00 0.00 N ATOM 163 NH2 ARG A 14 -17.428 5.262 -11.017 1.00 0.00 N ATOM 0 H ARG A 14 -18.588 -0.504 -9.861 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.473 -0.072 -9.194 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -18.131 1.795 -8.382 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -17.778 1.191 -6.776 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -16.255 2.964 -7.085 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -15.295 1.520 -7.340 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -14.663 2.814 -9.170 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -15.930 1.827 -9.870 1.00 0.00 H new ATOM 0 HE ARG A 14 -16.782 4.437 -8.761 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -15.847 2.512 -11.568 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -16.585 3.627 -12.723 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -17.729 5.864 -10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -17.646 5.516 -11.980 1.00 0.00 H new ATOM 177 N PRO A 15 -16.466 -2.338 -7.624 1.00 0.00 N ATOM 178 CA PRO A 15 -15.919 -3.342 -6.707 1.00 0.00 C ATOM 179 C PRO A 15 -14.422 -3.164 -6.478 1.00 0.00 C ATOM 180 O PRO A 15 -13.603 -3.710 -7.216 1.00 0.00 O ATOM 181 CB PRO A 15 -16.197 -4.666 -7.424 1.00 0.00 C ATOM 182 CG PRO A 15 -16.274 -4.306 -8.867 1.00 0.00 C ATOM 183 CD PRO A 15 -16.859 -2.921 -8.918 1.00 0.00 C ATOM 0 HA PRO A 15 -16.367 -3.276 -5.716 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -15.404 -5.391 -7.239 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -17.128 -5.116 -7.078 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -15.287 -4.330 -9.328 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -16.898 -5.014 -9.413 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -16.461 -2.347 -9.755 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -17.942 -2.946 -9.035 1.00 0.00 H new ATOM 191 N ASN A 16 -14.072 -2.398 -5.451 1.00 0.00 N ATOM 192 CA ASN A 16 -12.672 -2.148 -5.125 1.00 0.00 C ATOM 193 C ASN A 16 -12.208 -3.054 -3.989 1.00 0.00 C ATOM 194 O ASN A 16 -12.926 -3.258 -3.011 1.00 0.00 O ATOM 195 CB ASN A 16 -12.471 -0.681 -4.737 1.00 0.00 C ATOM 196 CG ASN A 16 -12.602 0.254 -5.924 1.00 0.00 C ATOM 197 OD1 ASN A 16 -12.959 -0.167 -7.024 1.00 0.00 O ATOM 198 ND2 ASN A 16 -12.311 1.531 -5.705 1.00 0.00 N ATOM 0 H ASN A 16 -14.738 -1.939 -4.830 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.074 -2.368 -6.009 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -13.203 -0.405 -3.978 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.485 -0.558 -4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.380 2.207 -6.465 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.019 1.836 -4.776 1.00 0.00 H new ATOM 205 N ARG A 17 -11.002 -3.595 -4.127 1.00 0.00 N ATOM 206 CA ARG A 17 -10.441 -4.480 -3.113 1.00 0.00 C ATOM 207 C ARG A 17 -8.958 -4.192 -2.900 1.00 0.00 C ATOM 208 O ARG A 17 -8.173 -4.183 -3.848 1.00 0.00 O ATOM 209 CB ARG A 17 -10.634 -5.942 -3.519 1.00 0.00 C ATOM 210 CG ARG A 17 -12.089 -6.379 -3.550 1.00 0.00 C ATOM 211 CD ARG A 17 -12.232 -7.863 -3.247 1.00 0.00 C ATOM 212 NE ARG A 17 -12.203 -8.675 -4.461 1.00 0.00 N ATOM 213 CZ ARG A 17 -13.275 -8.923 -5.204 1.00 0.00 C ATOM 214 NH1 ARG A 17 -14.455 -8.425 -4.861 1.00 0.00 N ATOM 215 NH2 ARG A 17 -13.168 -9.671 -6.295 1.00 0.00 N ATOM 0 H ARG A 17 -10.395 -3.436 -4.931 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.967 -4.297 -2.176 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.196 -6.097 -4.505 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.087 -6.579 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.659 -5.801 -2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.514 -6.164 -4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.427 -8.176 -2.582 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.169 -8.036 -2.717 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.311 -9.073 -4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.542 -7.849 -4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.276 -8.618 -5.435 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.262 -10.056 -6.563 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.992 -9.861 -6.866 1.00 0.00 H new ATOM 229 N CYS A 18 -8.581 -3.955 -1.647 1.00 0.00 N ATOM 230 CA CYS A 18 -7.193 -3.665 -1.308 1.00 0.00 C ATOM 231 C CYS A 18 -6.242 -4.565 -2.092 1.00 0.00 C ATOM 232 O CYS A 18 -6.621 -5.647 -2.542 1.00 0.00 O ATOM 233 CB CYS A 18 -6.964 -3.848 0.194 1.00 0.00 C ATOM 234 SG CYS A 18 -5.411 -3.118 0.804 1.00 0.00 S ATOM 0 H CYS A 18 -9.218 -3.958 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.988 -2.629 -1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.799 -3.403 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.967 -4.913 0.424 1.00 0.00 H new ATOM 239 N THR A 19 -5.003 -4.109 -2.253 1.00 0.00 N ATOM 240 CA THR A 19 -3.997 -4.871 -2.983 1.00 0.00 C ATOM 241 C THR A 19 -3.047 -5.584 -2.027 1.00 0.00 C ATOM 242 O THR A 19 -2.124 -6.276 -2.456 1.00 0.00 O ATOM 243 CB THR A 19 -3.179 -3.965 -3.922 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.047 -3.044 -4.593 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.421 -4.794 -4.948 1.00 0.00 C ATOM 0 H THR A 19 -4.673 -3.216 -1.888 1.00 0.00 H new ATOM 0 HA THR A 19 -4.531 -5.611 -3.579 1.00 0.00 H new ATOM 0 HB THR A 19 -2.458 -3.412 -3.320 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.427 -2.419 -3.941 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.850 -4.133 -5.600 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.740 -5.474 -4.435 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.128 -5.370 -5.545 1.00 0.00 H new ATOM 253 N VAL A 20 -3.279 -5.410 -0.730 1.00 0.00 N ATOM 254 CA VAL A 20 -2.444 -6.039 0.287 1.00 0.00 C ATOM 255 C VAL A 20 -3.223 -7.096 1.061 1.00 0.00 C ATOM 256 O VAL A 20 -2.717 -8.188 1.323 1.00 0.00 O ATOM 257 CB VAL A 20 -1.888 -4.999 1.277 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.191 -5.688 2.440 1.00 0.00 C ATOM 259 CG2 VAL A 20 -0.940 -4.042 0.569 1.00 0.00 C ATOM 0 H VAL A 20 -4.038 -4.839 -0.358 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.613 -6.514 -0.234 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.722 -4.421 1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.805 -4.937 3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.902 -6.328 2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.366 -6.293 2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.557 -3.314 1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.109 -4.603 0.142 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.474 -3.523 -0.226 1.00 0.00 H new ATOM 269 N CYS A 21 -4.458 -6.766 1.424 1.00 0.00 N ATOM 270 CA CYS A 21 -5.308 -7.686 2.169 1.00 0.00 C ATOM 271 C CYS A 21 -6.688 -7.793 1.526 1.00 0.00 C ATOM 272 O CYS A 21 -7.581 -8.454 2.055 1.00 0.00 O ATOM 273 CB CYS A 21 -5.445 -7.225 3.621 1.00 0.00 C ATOM 274 SG CYS A 21 -6.280 -5.618 3.816 1.00 0.00 S ATOM 0 H CYS A 21 -4.892 -5.867 1.214 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.840 -8.670 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.998 -7.980 4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.452 -7.163 4.066 1.00 0.00 H new ATOM 279 N ARG A 22 -6.853 -7.138 0.381 1.00 0.00 N ATOM 280 CA ARG A 22 -8.123 -7.158 -0.334 1.00 0.00 C ATOM 281 C ARG A 22 -9.295 -7.020 0.634 1.00 0.00 C ATOM 282 O ARG A 22 -10.202 -7.853 0.651 1.00 0.00 O ATOM 283 CB ARG A 22 -8.261 -8.453 -1.137 1.00 0.00 C ATOM 284 CG ARG A 22 -7.069 -8.742 -2.035 1.00 0.00 C ATOM 285 CD ARG A 22 -5.963 -9.462 -1.279 1.00 0.00 C ATOM 286 NE ARG A 22 -6.133 -10.912 -1.309 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.803 -11.669 -2.350 1.00 0.00 C ATOM 288 NH1 ARG A 22 -5.288 -11.116 -3.439 1.00 0.00 N ATOM 289 NH2 ARG A 22 -5.988 -12.982 -2.302 1.00 0.00 N ATOM 0 H ARG A 22 -6.123 -6.587 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.138 -6.310 -1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.396 -9.286 -0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.161 -8.397 -1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.389 -9.351 -2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.684 -7.807 -2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.998 -9.201 -1.714 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.949 -9.120 -0.244 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.526 -11.369 -0.486 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.144 -10.107 -3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.036 -11.699 -4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.384 -13.411 -1.466 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.734 -13.562 -3.102 1.00 0.00 H new ATOM 303 N LYS A 23 -9.269 -5.964 1.440 1.00 0.00 N ATOM 304 CA LYS A 23 -10.328 -5.716 2.411 1.00 0.00 C ATOM 305 C LYS A 23 -11.471 -4.928 1.779 1.00 0.00 C ATOM 306 O LYS A 23 -12.060 -4.053 2.414 1.00 0.00 O ATOM 307 CB LYS A 23 -9.774 -4.952 3.616 1.00 0.00 C ATOM 308 CG LYS A 23 -9.438 -3.502 3.316 1.00 0.00 C ATOM 309 CD LYS A 23 -9.657 -2.616 4.530 1.00 0.00 C ATOM 310 CE LYS A 23 -11.136 -2.365 4.778 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.410 -2.020 6.201 1.00 0.00 N ATOM 0 H LYS A 23 -8.525 -5.266 1.440 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.714 -6.679 2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.504 -4.987 4.424 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.877 -5.457 3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.400 -3.428 2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.055 -3.148 2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.214 -3.085 5.409 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.145 -1.665 4.385 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.479 -1.554 4.135 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.706 -3.253 4.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.429 -1.856 6.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.106 -2.804 6.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.887 -1.158 6.456 1.00 0.00 H new ATOM 325 N ARG A 24 -11.782 -5.246 0.526 1.00 0.00 N ATOM 326 CA ARG A 24 -12.855 -4.568 -0.190 1.00 0.00 C ATOM 327 C ARG A 24 -12.957 -3.107 0.238 1.00 0.00 C ATOM 328 O ARG A 24 -14.049 -2.597 0.486 1.00 0.00 O ATOM 329 CB ARG A 24 -14.188 -5.277 0.056 1.00 0.00 C ATOM 330 CG ARG A 24 -14.089 -6.793 0.012 1.00 0.00 C ATOM 331 CD ARG A 24 -15.036 -7.442 1.010 1.00 0.00 C ATOM 332 NE ARG A 24 -16.351 -7.699 0.429 1.00 0.00 N ATOM 333 CZ ARG A 24 -16.647 -8.793 -0.263 1.00 0.00 C ATOM 334 NH1 ARG A 24 -15.727 -9.727 -0.460 1.00 0.00 N ATOM 335 NH2 ARG A 24 -17.867 -8.956 -0.761 1.00 0.00 N ATOM 0 H ARG A 24 -11.306 -5.969 -0.014 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.624 -4.601 -1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.576 -4.975 1.029 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.909 -4.947 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.321 -7.145 -0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.065 -7.098 0.228 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.605 -8.380 1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.144 -6.795 1.880 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.082 -7.000 0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.788 -9.607 -0.080 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.958 -10.566 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.578 -8.240 -0.612 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.093 -9.797 -1.292 1.00 0.00 H new ATOM 349 N VAL A 25 -11.810 -2.440 0.323 1.00 0.00 N ATOM 350 CA VAL A 25 -11.770 -1.037 0.720 1.00 0.00 C ATOM 351 C VAL A 25 -12.927 -0.258 0.105 1.00 0.00 C ATOM 352 O VAL A 25 -13.458 0.670 0.714 1.00 0.00 O ATOM 353 CB VAL A 25 -10.442 -0.375 0.307 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.284 -0.959 1.103 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.208 -0.537 -1.187 1.00 0.00 C ATOM 0 H VAL A 25 -10.897 -2.848 0.122 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.857 -1.013 1.806 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.503 0.691 0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.354 -0.479 0.798 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.450 -0.786 2.166 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.218 -2.031 0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.265 -0.063 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.167 -1.597 -1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.024 -0.067 -1.736 1.00 0.00 H new ATOM 365 N GLY A 26 -13.314 -0.643 -1.108 1.00 0.00 N ATOM 366 CA GLY A 26 -14.406 0.030 -1.786 1.00 0.00 C ATOM 367 C GLY A 26 -14.041 1.436 -2.219 1.00 0.00 C ATOM 368 O GLY A 26 -13.075 2.016 -1.722 1.00 0.00 O ATOM 0 H GLY A 26 -12.891 -1.409 -1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.700 -0.551 -2.660 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.271 0.070 -1.124 1.00 0.00 H new ATOM 372 N LEU A 27 -14.814 1.986 -3.150 1.00 0.00 N ATOM 373 CA LEU A 27 -14.566 3.333 -3.652 1.00 0.00 C ATOM 374 C LEU A 27 -14.019 4.233 -2.549 1.00 0.00 C ATOM 375 O LEU A 27 -13.172 5.093 -2.795 1.00 0.00 O ATOM 376 CB LEU A 27 -15.853 3.930 -4.222 1.00 0.00 C ATOM 377 CG LEU A 27 -15.680 5.124 -5.163 1.00 0.00 C ATOM 378 CD1 LEU A 27 -16.891 5.267 -6.072 1.00 0.00 C ATOM 379 CD2 LEU A 27 -15.454 6.401 -4.367 1.00 0.00 C ATOM 0 H LEU A 27 -15.617 1.520 -3.572 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.821 3.268 -4.445 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.388 3.145 -4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.487 4.237 -3.390 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.803 4.948 -5.786 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.750 6.121 -6.734 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.008 4.362 -6.668 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -17.784 5.421 -5.467 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.333 7.240 -5.052 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.311 6.582 -3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.555 6.296 -3.759 1.00 0.00 H new ATOM 391 N THR A 28 -14.508 4.029 -1.329 1.00 0.00 N ATOM 392 CA THR A 28 -14.068 4.821 -0.187 1.00 0.00 C ATOM 393 C THR A 28 -12.728 4.324 0.343 1.00 0.00 C ATOM 394 O THR A 28 -12.544 4.172 1.550 1.00 0.00 O ATOM 395 CB THR A 28 -15.103 4.786 0.953 1.00 0.00 C ATOM 396 OG1 THR A 28 -15.420 3.430 1.285 1.00 0.00 O ATOM 397 CG2 THR A 28 -16.371 5.526 0.555 1.00 0.00 C ATOM 0 H THR A 28 -15.209 3.322 -1.107 1.00 0.00 H new ATOM 0 HA THR A 28 -13.959 5.847 -0.537 1.00 0.00 H new ATOM 0 HB THR A 28 -14.670 5.281 1.823 1.00 0.00 H new ATOM 0 HG1 THR A 28 -16.077 3.416 2.012 1.00 0.00 H new ATOM 0 HG21 THR A 28 -17.087 5.488 1.376 1.00 0.00 H new ATOM 0 HG22 THR A 28 -16.131 6.565 0.331 1.00 0.00 H new ATOM 0 HG23 THR A 28 -16.805 5.056 -0.327 1.00 0.00 H new ATOM 405 N GLY A 29 -11.792 4.073 -0.568 1.00 0.00 N ATOM 406 CA GLY A 29 -10.480 3.597 -0.172 1.00 0.00 C ATOM 407 C GLY A 29 -9.375 4.567 -0.540 1.00 0.00 C ATOM 408 O GLY A 29 -9.642 5.698 -0.947 1.00 0.00 O ATOM 0 H GLY A 29 -11.920 4.191 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.468 3.429 0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.288 2.635 -0.647 1.00 0.00 H new ATOM 412 N PHE A 30 -8.130 4.126 -0.395 1.00 0.00 N ATOM 413 CA PHE A 30 -6.980 4.965 -0.713 1.00 0.00 C ATOM 414 C PHE A 30 -6.259 4.452 -1.956 1.00 0.00 C ATOM 415 O PHE A 30 -5.533 3.460 -1.900 1.00 0.00 O ATOM 416 CB PHE A 30 -6.011 5.009 0.470 1.00 0.00 C ATOM 417 CG PHE A 30 -6.536 5.781 1.647 1.00 0.00 C ATOM 418 CD1 PHE A 30 -6.349 7.152 1.732 1.00 0.00 C ATOM 419 CD2 PHE A 30 -7.217 5.137 2.667 1.00 0.00 C ATOM 420 CE1 PHE A 30 -6.831 7.866 2.813 1.00 0.00 C ATOM 421 CE2 PHE A 30 -7.702 5.846 3.750 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.507 7.212 3.824 1.00 0.00 C ATOM 0 H PHE A 30 -7.891 3.193 -0.059 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.343 5.973 -0.915 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.788 3.990 0.785 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.071 5.455 0.143 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.820 7.668 0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.371 4.069 2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.679 8.934 2.867 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.233 5.333 4.538 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.883 7.767 4.671 1.00 0.00 H new ATOM 432 N MET A 31 -6.467 5.134 -3.078 1.00 0.00 N ATOM 433 CA MET A 31 -5.837 4.748 -4.335 1.00 0.00 C ATOM 434 C MET A 31 -4.447 5.364 -4.457 1.00 0.00 C ATOM 435 O MET A 31 -4.307 6.558 -4.720 1.00 0.00 O ATOM 436 CB MET A 31 -6.705 5.180 -5.519 1.00 0.00 C ATOM 437 CG MET A 31 -6.276 4.567 -6.842 1.00 0.00 C ATOM 438 SD MET A 31 -7.537 4.724 -8.121 1.00 0.00 S ATOM 439 CE MET A 31 -7.390 3.137 -8.938 1.00 0.00 C ATOM 0 H MET A 31 -7.067 5.956 -3.142 1.00 0.00 H new ATOM 0 HA MET A 31 -5.737 3.663 -4.345 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.741 4.905 -5.319 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.674 6.266 -5.604 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.359 5.048 -7.181 1.00 0.00 H new ATOM 0 HG3 MET A 31 -6.046 3.512 -6.692 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.108 3.081 -9.756 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.380 3.023 -9.333 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.592 2.340 -8.223 1.00 0.00 H new ATOM 449 N CYS A 32 -3.421 4.541 -4.265 1.00 0.00 N ATOM 450 CA CYS A 32 -2.042 5.003 -4.353 1.00 0.00 C ATOM 451 C CYS A 32 -1.772 5.653 -5.707 1.00 0.00 C ATOM 452 O CYS A 32 -2.647 5.697 -6.572 1.00 0.00 O ATOM 453 CB CYS A 32 -1.076 3.838 -4.133 1.00 0.00 C ATOM 454 SG CYS A 32 0.540 4.331 -3.451 1.00 0.00 S ATOM 0 H CYS A 32 -3.520 3.549 -4.047 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.885 5.748 -3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.539 3.118 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.917 3.327 -5.083 1.00 0.00 H new ATOM 459 N ARG A 33 -0.554 6.155 -5.884 1.00 0.00 N ATOM 460 CA ARG A 33 -0.168 6.803 -7.132 1.00 0.00 C ATOM 461 C ARG A 33 0.157 5.768 -8.204 1.00 0.00 C ATOM 462 O ARG A 33 -0.271 5.891 -9.352 1.00 0.00 O ATOM 463 CB ARG A 33 1.039 7.716 -6.906 1.00 0.00 C ATOM 464 CG ARG A 33 2.236 7.003 -6.299 1.00 0.00 C ATOM 465 CD ARG A 33 3.455 7.910 -6.243 1.00 0.00 C ATOM 466 NE ARG A 33 4.642 7.203 -5.771 1.00 0.00 N ATOM 467 CZ ARG A 33 5.683 7.808 -5.207 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.681 9.124 -5.046 1.00 0.00 N ATOM 469 NH2 ARG A 33 6.727 7.095 -4.803 1.00 0.00 N ATOM 0 H ARG A 33 0.182 6.125 -5.179 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.010 7.404 -7.475 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.334 8.157 -7.858 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.746 8.537 -6.252 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.987 6.664 -5.294 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.469 6.115 -6.887 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.648 8.320 -7.234 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.249 8.753 -5.584 1.00 0.00 H new ATOM 0 HE ARG A 33 4.674 6.189 -5.880 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.880 9.674 -5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.481 9.586 -4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.731 6.082 -4.925 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.525 7.560 -4.370 1.00 0.00 H new ATOM 483 N CYS A 34 0.918 4.747 -7.822 1.00 0.00 N ATOM 484 CA CYS A 34 1.303 3.690 -8.750 1.00 0.00 C ATOM 485 C CYS A 34 0.121 3.275 -9.622 1.00 0.00 C ATOM 486 O CYS A 34 0.286 2.953 -10.797 1.00 0.00 O ATOM 487 CB CYS A 34 1.835 2.478 -7.982 1.00 0.00 C ATOM 488 SG CYS A 34 0.935 2.121 -6.439 1.00 0.00 S ATOM 0 H CYS A 34 1.280 4.630 -6.876 1.00 0.00 H new ATOM 0 HA CYS A 34 2.091 4.077 -9.397 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.787 1.602 -8.629 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.886 2.643 -7.747 1.00 0.00 H new ATOM 493 N GLY A 35 -1.073 3.286 -9.036 1.00 0.00 N ATOM 494 CA GLY A 35 -2.264 2.909 -9.773 1.00 0.00 C ATOM 495 C GLY A 35 -2.984 1.730 -9.149 1.00 0.00 C ATOM 496 O GLY A 35 -3.550 0.893 -9.853 1.00 0.00 O ATOM 0 H GLY A 35 -1.236 3.549 -8.064 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.942 3.761 -9.821 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.990 2.662 -10.799 1.00 0.00 H new ATOM 500 N THR A 36 -2.961 1.660 -7.821 1.00 0.00 N ATOM 501 CA THR A 36 -3.613 0.573 -7.102 1.00 0.00 C ATOM 502 C THR A 36 -4.434 1.103 -5.932 1.00 0.00 C ATOM 503 O THR A 36 -4.285 2.256 -5.526 1.00 0.00 O ATOM 504 CB THR A 36 -2.587 -0.447 -6.574 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.392 0.227 -6.164 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.252 -1.479 -7.641 1.00 0.00 C ATOM 0 H THR A 36 -2.498 2.344 -7.222 1.00 0.00 H new ATOM 0 HA THR A 36 -4.275 0.077 -7.812 1.00 0.00 H new ATOM 0 HB THR A 36 -3.026 -0.961 -5.718 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.133 -0.080 -5.270 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.526 -2.189 -7.245 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.158 -2.011 -7.930 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.832 -0.978 -8.513 1.00 0.00 H new ATOM 514 N THR A 37 -5.302 0.253 -5.391 1.00 0.00 N ATOM 515 CA THR A 37 -6.147 0.636 -4.267 1.00 0.00 C ATOM 516 C THR A 37 -5.744 -0.107 -2.998 1.00 0.00 C ATOM 517 O THR A 37 -5.626 -1.332 -2.994 1.00 0.00 O ATOM 518 CB THR A 37 -7.633 0.357 -4.560 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.963 0.803 -5.880 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.525 1.055 -3.545 1.00 0.00 C ATOM 0 H THR A 37 -5.438 -0.705 -5.713 1.00 0.00 H new ATOM 0 HA THR A 37 -6.008 1.707 -4.118 1.00 0.00 H new ATOM 0 HB THR A 37 -7.800 -0.718 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.909 0.621 -6.060 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.570 0.843 -3.772 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.291 0.692 -2.544 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.355 2.131 -3.590 1.00 0.00 H new ATOM 528 N PHE A 38 -5.533 0.643 -1.921 1.00 0.00 N ATOM 529 CA PHE A 38 -5.143 0.055 -0.645 1.00 0.00 C ATOM 530 C PHE A 38 -6.055 0.538 0.479 1.00 0.00 C ATOM 531 O PHE A 38 -6.912 1.399 0.272 1.00 0.00 O ATOM 532 CB PHE A 38 -3.689 0.405 -0.322 1.00 0.00 C ATOM 533 CG PHE A 38 -2.724 0.021 -1.407 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.166 -1.247 -1.438 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.376 0.926 -2.396 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.277 -1.603 -2.435 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.489 0.576 -3.396 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.940 -0.691 -3.416 1.00 0.00 C ATOM 0 H PHE A 38 -5.626 1.659 -1.907 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.240 -1.027 -0.728 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.613 1.477 -0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.401 -0.094 0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.428 -1.965 -0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.803 1.918 -2.385 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.846 -2.593 -2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.226 1.292 -4.160 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.248 -0.968 -4.198 1.00 0.00 H new ATOM 548 N CYS A 39 -5.867 -0.022 1.669 1.00 0.00 N ATOM 549 CA CYS A 39 -6.672 0.349 2.826 1.00 0.00 C ATOM 550 C CYS A 39 -5.954 1.393 3.676 1.00 0.00 C ATOM 551 O CYS A 39 -4.731 1.511 3.631 1.00 0.00 O ATOM 552 CB CYS A 39 -6.985 -0.887 3.673 1.00 0.00 C ATOM 553 SG CYS A 39 -5.512 -1.819 4.201 1.00 0.00 S ATOM 0 H CYS A 39 -5.163 -0.736 1.857 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.606 0.780 2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.542 -0.577 4.557 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.636 -1.550 3.103 1.00 0.00 H new ATOM 558 N GLY A 40 -6.726 2.149 4.451 1.00 0.00 N ATOM 559 CA GLY A 40 -6.147 3.173 5.301 1.00 0.00 C ATOM 560 C GLY A 40 -4.909 2.690 6.030 1.00 0.00 C ATOM 561 O GLY A 40 -4.073 3.492 6.447 1.00 0.00 O ATOM 0 H GLY A 40 -7.742 2.071 4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.892 4.042 4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.890 3.499 6.029 1.00 0.00 H new ATOM 565 N SER A 41 -4.792 1.375 6.188 1.00 0.00 N ATOM 566 CA SER A 41 -3.650 0.787 6.877 1.00 0.00 C ATOM 567 C SER A 41 -2.512 0.505 5.901 1.00 0.00 C ATOM 568 O SER A 41 -1.337 0.647 6.241 1.00 0.00 O ATOM 569 CB SER A 41 -4.064 -0.506 7.582 1.00 0.00 C ATOM 570 OG SER A 41 -2.958 -1.111 8.229 1.00 0.00 O ATOM 0 H SER A 41 -5.474 0.697 5.848 1.00 0.00 H new ATOM 0 HA SER A 41 -3.298 1.502 7.621 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.844 -0.292 8.313 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.489 -1.200 6.856 1.00 0.00 H new ATOM 0 HG SER A 41 -3.249 -1.935 8.673 1.00 0.00 H new ATOM 576 N HIS A 42 -2.870 0.104 4.685 1.00 0.00 N ATOM 577 CA HIS A 42 -1.880 -0.197 3.657 1.00 0.00 C ATOM 578 C HIS A 42 -1.884 0.871 2.568 1.00 0.00 C ATOM 579 O HIS A 42 -1.502 0.610 1.427 1.00 0.00 O ATOM 580 CB HIS A 42 -2.154 -1.570 3.042 1.00 0.00 C ATOM 581 CG HIS A 42 -2.196 -2.680 4.047 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.948 -3.823 3.875 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.570 -2.818 5.239 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.785 -4.615 4.920 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.953 -4.028 5.762 1.00 0.00 N ATOM 0 H HIS A 42 -3.838 -0.020 4.388 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.897 -0.207 4.127 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.105 -1.537 2.510 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.382 -1.789 2.304 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.895 -2.108 5.694 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.252 -5.578 5.062 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.645 -4.412 6.656 1.00 0.00 H new ATOM 593 N ARG A 43 -2.317 2.075 2.929 1.00 0.00 N ATOM 594 CA ARG A 43 -2.373 3.182 1.982 1.00 0.00 C ATOM 595 C ARG A 43 -0.975 3.723 1.696 1.00 0.00 C ATOM 596 O ARG A 43 -0.704 4.226 0.605 1.00 0.00 O ATOM 597 CB ARG A 43 -3.263 4.301 2.525 1.00 0.00 C ATOM 598 CG ARG A 43 -2.660 5.040 3.708 1.00 0.00 C ATOM 599 CD ARG A 43 -3.596 6.120 4.227 1.00 0.00 C ATOM 600 NE ARG A 43 -3.394 7.394 3.544 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.483 8.289 3.912 1.00 0.00 C ATOM 602 NH1 ARG A 43 -1.695 8.048 4.951 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.360 9.426 3.240 1.00 0.00 N ATOM 0 H ARG A 43 -2.634 2.308 3.870 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.798 2.809 1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.463 5.015 1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.223 3.878 2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.441 4.332 4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.712 5.490 3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.629 5.798 4.095 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.437 6.253 5.297 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.984 7.609 2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.787 7.174 5.469 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.996 8.736 5.232 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.965 9.614 2.440 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.661 10.113 3.523 1.00 0.00 H new ATOM 617 N TYR A 44 -0.092 3.617 2.683 1.00 0.00 N ATOM 618 CA TYR A 44 1.277 4.099 2.539 1.00 0.00 C ATOM 619 C TYR A 44 2.048 3.253 1.530 1.00 0.00 C ATOM 620 O TYR A 44 1.807 2.056 1.370 1.00 0.00 O ATOM 621 CB TYR A 44 1.992 4.078 3.891 1.00 0.00 C ATOM 622 CG TYR A 44 1.371 4.998 4.918 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.680 6.352 4.944 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.475 4.512 5.863 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.116 7.196 5.881 1.00 0.00 C ATOM 626 CE2 TYR A 44 -0.095 5.349 6.803 1.00 0.00 C ATOM 627 CZ TYR A 44 0.229 6.690 6.808 1.00 0.00 C ATOM 628 OH TYR A 44 -0.336 7.527 7.743 1.00 0.00 O ATOM 0 H TYR A 44 -0.300 3.202 3.591 1.00 0.00 H new ATOM 0 HA TYR A 44 1.238 5.125 2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.989 3.059 4.279 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.035 4.360 3.746 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.373 6.752 4.219 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.220 3.463 5.862 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.368 8.246 5.888 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.790 4.956 7.530 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.939 7.013 8.320 1.00 0.00 H new ATOM 638 N PRO A 45 3.001 3.889 0.832 1.00 0.00 N ATOM 639 CA PRO A 45 3.829 3.216 -0.173 1.00 0.00 C ATOM 640 C PRO A 45 4.809 2.228 0.451 1.00 0.00 C ATOM 641 O PRO A 45 4.971 1.110 -0.037 1.00 0.00 O ATOM 642 CB PRO A 45 4.584 4.369 -0.840 1.00 0.00 C ATOM 643 CG PRO A 45 4.622 5.444 0.190 1.00 0.00 C ATOM 644 CD PRO A 45 3.343 5.315 0.971 1.00 0.00 C ATOM 0 HA PRO A 45 3.230 2.624 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.589 4.066 -1.134 1.00 0.00 H new ATOM 0 HB3 PRO A 45 4.075 4.705 -1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.489 5.331 0.840 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.698 6.427 -0.275 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.480 5.596 2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.560 5.957 0.568 1.00 0.00 H new ATOM 652 N GLU A 46 5.458 2.648 1.532 1.00 0.00 N ATOM 653 CA GLU A 46 6.423 1.799 2.221 1.00 0.00 C ATOM 654 C GLU A 46 5.803 0.450 2.576 1.00 0.00 C ATOM 655 O GLU A 46 6.441 -0.594 2.440 1.00 0.00 O ATOM 656 CB GLU A 46 6.930 2.490 3.489 1.00 0.00 C ATOM 657 CG GLU A 46 5.837 2.773 4.506 1.00 0.00 C ATOM 658 CD GLU A 46 6.343 3.555 5.702 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.306 4.333 5.540 1.00 0.00 O ATOM 660 OE2 GLU A 46 5.775 3.389 6.802 1.00 0.00 O ATOM 0 H GLU A 46 5.333 3.570 1.949 1.00 0.00 H new ATOM 0 HA GLU A 46 7.264 1.628 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.693 1.865 3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.411 3.429 3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.034 3.331 4.025 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.410 1.830 4.847 1.00 0.00 H new ATOM 667 N VAL A 47 4.556 0.481 3.034 1.00 0.00 N ATOM 668 CA VAL A 47 3.849 -0.738 3.409 1.00 0.00 C ATOM 669 C VAL A 47 3.769 -1.710 2.238 1.00 0.00 C ATOM 670 O VAL A 47 4.205 -2.857 2.339 1.00 0.00 O ATOM 671 CB VAL A 47 2.423 -0.430 3.904 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.669 -1.718 4.197 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.467 0.464 5.134 1.00 0.00 C ATOM 0 H VAL A 47 4.014 1.337 3.154 1.00 0.00 H new ATOM 0 HA VAL A 47 4.416 -1.196 4.219 1.00 0.00 H new ATOM 0 HB VAL A 47 1.891 0.102 3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.664 -1.480 4.545 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.606 -2.317 3.289 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.196 -2.281 4.967 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.451 0.671 5.470 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.017 -0.039 5.930 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.965 1.401 4.885 1.00 0.00 H new ATOM 683 N HIS A 48 3.212 -1.243 1.125 1.00 0.00 N ATOM 684 CA HIS A 48 3.076 -2.071 -0.068 1.00 0.00 C ATOM 685 C HIS A 48 4.242 -1.840 -1.025 1.00 0.00 C ATOM 686 O HIS A 48 4.092 -1.957 -2.241 1.00 0.00 O ATOM 687 CB HIS A 48 1.754 -1.772 -0.775 1.00 0.00 C ATOM 688 CG HIS A 48 1.691 -0.401 -1.374 1.00 0.00 C ATOM 689 ND1 HIS A 48 1.066 0.662 -0.758 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.182 0.078 -2.541 1.00 0.00 C ATOM 691 CE1 HIS A 48 1.173 1.735 -1.521 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.847 1.408 -2.609 1.00 0.00 N ATOM 0 H HIS A 48 2.848 -0.296 1.024 1.00 0.00 H new ATOM 0 HA HIS A 48 3.085 -3.116 0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.597 -2.510 -1.561 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.937 -1.886 -0.063 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.595 0.626 0.146 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.735 -0.482 -3.281 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.777 2.714 -1.294 1.00 0.00 H new ATOM 700 N GLY A 49 5.402 -1.508 -0.468 1.00 0.00 N ATOM 701 CA GLY A 49 6.576 -1.264 -1.286 1.00 0.00 C ATOM 702 C GLY A 49 6.227 -0.674 -2.638 1.00 0.00 C ATOM 703 O GLY A 49 6.295 -1.358 -3.659 1.00 0.00 O ATOM 0 H GLY A 49 5.550 -1.403 0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.248 -0.586 -0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.116 -2.200 -1.430 1.00 0.00 H new ATOM 707 N CYS A 50 5.850 0.601 -2.646 1.00 0.00 N ATOM 708 CA CYS A 50 5.487 1.284 -3.881 1.00 0.00 C ATOM 709 C CYS A 50 6.604 1.169 -4.915 1.00 0.00 C ATOM 710 O CYS A 50 7.703 1.690 -4.719 1.00 0.00 O ATOM 711 CB CYS A 50 5.183 2.757 -3.604 1.00 0.00 C ATOM 712 SG CYS A 50 4.190 3.568 -4.898 1.00 0.00 S ATOM 0 H CYS A 50 5.788 1.182 -1.810 1.00 0.00 H new ATOM 0 HA CYS A 50 4.594 0.805 -4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.655 2.835 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.124 3.296 -3.492 1.00 0.00 H new ATOM 717 N THR A 51 6.315 0.484 -6.017 1.00 0.00 N ATOM 718 CA THR A 51 7.294 0.300 -7.081 1.00 0.00 C ATOM 719 C THR A 51 7.624 1.625 -7.760 1.00 0.00 C ATOM 720 O THR A 51 8.701 1.789 -8.332 1.00 0.00 O ATOM 721 CB THR A 51 6.790 -0.696 -8.142 1.00 0.00 C ATOM 722 OG1 THR A 51 7.670 -0.696 -9.271 1.00 0.00 O ATOM 723 CG2 THR A 51 5.381 -0.342 -8.591 1.00 0.00 C ATOM 0 H THR A 51 5.411 0.047 -6.196 1.00 0.00 H new ATOM 0 HA THR A 51 8.195 -0.101 -6.616 1.00 0.00 H new ATOM 0 HB THR A 51 6.773 -1.690 -7.695 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.343 -1.333 -9.940 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.047 -1.060 -9.340 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.708 -0.372 -7.734 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.377 0.660 -9.021 1.00 0.00 H new ATOM 731 N PHE A 52 6.689 2.567 -7.693 1.00 0.00 N ATOM 732 CA PHE A 52 6.880 3.878 -8.302 1.00 0.00 C ATOM 733 C PHE A 52 7.764 4.761 -7.426 1.00 0.00 C ATOM 734 O PHE A 52 7.376 5.146 -6.322 1.00 0.00 O ATOM 735 CB PHE A 52 5.530 4.559 -8.533 1.00 0.00 C ATOM 736 CG PHE A 52 5.616 5.785 -9.396 1.00 0.00 C ATOM 737 CD1 PHE A 52 6.007 7.001 -8.858 1.00 0.00 C ATOM 738 CD2 PHE A 52 5.305 5.722 -10.744 1.00 0.00 C ATOM 739 CE1 PHE A 52 6.088 8.131 -9.649 1.00 0.00 C ATOM 740 CE2 PHE A 52 5.385 6.849 -11.541 1.00 0.00 C ATOM 741 CZ PHE A 52 5.776 8.055 -10.992 1.00 0.00 C ATOM 0 H PHE A 52 5.792 2.447 -7.223 1.00 0.00 H new ATOM 0 HA PHE A 52 7.376 3.736 -9.262 1.00 0.00 H new ATOM 0 HB2 PHE A 52 4.847 3.846 -8.995 1.00 0.00 H new ATOM 0 HB3 PHE A 52 5.101 4.832 -7.569 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.251 7.066 -7.808 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.997 4.782 -11.178 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.395 9.072 -9.218 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.142 6.787 -12.591 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.838 8.937 -11.612 1.00 0.00 H new ATOM 751 N ASP A 53 8.954 5.078 -7.925 1.00 0.00 N ATOM 752 CA ASP A 53 9.894 5.915 -7.189 1.00 0.00 C ATOM 753 C ASP A 53 9.999 7.299 -7.822 1.00 0.00 C ATOM 754 O ASP A 53 10.171 7.428 -9.034 1.00 0.00 O ATOM 755 CB ASP A 53 11.273 5.255 -7.145 1.00 0.00 C ATOM 756 CG ASP A 53 11.686 4.689 -8.489 1.00 0.00 C ATOM 757 OD1 ASP A 53 12.313 5.429 -9.277 1.00 0.00 O ATOM 758 OD2 ASP A 53 11.385 3.506 -8.753 1.00 0.00 O ATOM 0 H ASP A 53 9.290 4.768 -8.837 1.00 0.00 H new ATOM 0 HA ASP A 53 9.522 6.027 -6.171 1.00 0.00 H new ATOM 0 HB2 ASP A 53 12.013 5.986 -6.819 1.00 0.00 H new ATOM 0 HB3 ASP A 53 11.267 4.456 -6.404 1.00 0.00 H new ATOM 763 N PHE A 54 9.894 8.333 -6.993 1.00 0.00 N ATOM 764 CA PHE A 54 9.975 9.708 -7.472 1.00 0.00 C ATOM 765 C PHE A 54 11.338 10.316 -7.153 1.00 0.00 C ATOM 766 O PHE A 54 11.806 10.255 -6.016 1.00 0.00 O ATOM 767 CB PHE A 54 8.866 10.555 -6.844 1.00 0.00 C ATOM 768 CG PHE A 54 9.202 11.058 -5.470 1.00 0.00 C ATOM 769 CD1 PHE A 54 8.991 10.261 -4.356 1.00 0.00 C ATOM 770 CD2 PHE A 54 9.728 12.327 -5.291 1.00 0.00 C ATOM 771 CE1 PHE A 54 9.299 10.722 -3.089 1.00 0.00 C ATOM 772 CE2 PHE A 54 10.038 12.794 -4.027 1.00 0.00 C ATOM 773 CZ PHE A 54 9.823 11.989 -2.925 1.00 0.00 C ATOM 0 H PHE A 54 9.753 8.245 -5.987 1.00 0.00 H new ATOM 0 HA PHE A 54 9.846 9.698 -8.554 1.00 0.00 H new ATOM 0 HB2 PHE A 54 8.658 11.406 -7.493 1.00 0.00 H new ATOM 0 HB3 PHE A 54 7.952 9.963 -6.792 1.00 0.00 H new ATOM 0 HD1 PHE A 54 8.582 9.269 -4.479 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.898 12.960 -6.150 1.00 0.00 H new ATOM 0 HE1 PHE A 54 9.130 10.092 -2.229 1.00 0.00 H new ATOM 0 HE2 PHE A 54 10.447 13.786 -3.902 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.065 12.350 -1.936 1.00 0.00 H new ATOM 783 N LYS A 55 11.969 10.901 -8.164 1.00 0.00 N ATOM 784 CA LYS A 55 13.278 11.521 -7.994 1.00 0.00 C ATOM 785 C LYS A 55 13.288 12.446 -6.781 1.00 0.00 C ATOM 786 O LYS A 55 12.314 13.152 -6.519 1.00 0.00 O ATOM 787 CB LYS A 55 13.661 12.306 -9.250 1.00 0.00 C ATOM 788 CG LYS A 55 15.161 12.434 -9.454 1.00 0.00 C ATOM 789 CD LYS A 55 15.491 13.406 -10.574 1.00 0.00 C ATOM 790 CE LYS A 55 15.248 14.847 -10.151 1.00 0.00 C ATOM 791 NZ LYS A 55 15.766 15.815 -11.157 1.00 0.00 N ATOM 0 H LYS A 55 11.595 10.959 -9.111 1.00 0.00 H new ATOM 0 HA LYS A 55 14.009 10.729 -7.832 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.225 11.817 -10.121 1.00 0.00 H new ATOM 0 HB3 LYS A 55 13.224 13.303 -9.192 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.627 12.772 -8.529 1.00 0.00 H new ATOM 0 HG3 LYS A 55 15.582 11.456 -9.684 1.00 0.00 H new ATOM 0 HD2 LYS A 55 16.533 13.283 -10.869 1.00 0.00 H new ATOM 0 HD3 LYS A 55 14.883 13.175 -11.449 1.00 0.00 H new ATOM 0 HE2 LYS A 55 14.179 15.008 -10.008 1.00 0.00 H new ATOM 0 HE3 LYS A 55 15.729 15.030 -9.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.581 16.786 -10.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.790 15.678 -11.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.289 15.658 -12.068 1.00 0.00 H new ATOM 805 N SER A 56 14.395 12.438 -6.045 1.00 0.00 N ATOM 806 CA SER A 56 14.530 13.275 -4.859 1.00 0.00 C ATOM 807 C SER A 56 15.818 14.090 -4.913 1.00 0.00 C ATOM 808 O SER A 56 16.893 13.597 -4.571 1.00 0.00 O ATOM 809 CB SER A 56 14.512 12.412 -3.595 1.00 0.00 C ATOM 810 OG SER A 56 13.186 12.083 -3.221 1.00 0.00 O ATOM 0 H SER A 56 15.211 11.861 -6.249 1.00 0.00 H new ATOM 0 HA SER A 56 13.686 13.964 -4.833 1.00 0.00 H new ATOM 0 HB2 SER A 56 15.082 11.499 -3.766 1.00 0.00 H new ATOM 0 HB3 SER A 56 15.001 12.945 -2.780 1.00 0.00 H new ATOM 0 HG SER A 56 12.556 12.530 -3.824 1.00 0.00 H new ATOM 816 N ALA A 57 15.701 15.341 -5.345 1.00 0.00 N ATOM 817 CA ALA A 57 16.855 16.227 -5.443 1.00 0.00 C ATOM 818 C ALA A 57 16.457 17.677 -5.190 1.00 0.00 C ATOM 819 O ALA A 57 15.280 18.028 -5.254 1.00 0.00 O ATOM 820 CB ALA A 57 17.512 16.089 -6.808 1.00 0.00 C ATOM 0 H ALA A 57 14.819 15.764 -5.633 1.00 0.00 H new ATOM 0 HA ALA A 57 17.572 15.935 -4.676 1.00 0.00 H new ATOM 0 HB1 ALA A 57 18.372 16.756 -6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 57 17.841 15.060 -6.951 1.00 0.00 H new ATOM 0 HB3 ALA A 57 16.795 16.352 -7.585 1.00 0.00 H new ATOM 826 N GLY A 58 17.447 18.516 -4.901 1.00 0.00 N ATOM 827 CA GLY A 58 17.179 19.919 -4.641 1.00 0.00 C ATOM 828 C GLY A 58 18.220 20.832 -5.258 1.00 0.00 C ATOM 829 O GLY A 58 19.408 20.509 -5.272 1.00 0.00 O ATOM 0 H GLY A 58 18.430 18.249 -4.842 1.00 0.00 H new ATOM 0 HA2 GLY A 58 16.195 20.177 -5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 58 17.146 20.086 -3.564 1.00 0.00 H new ATOM 833 N SER A 59 17.774 21.974 -5.771 1.00 0.00 N ATOM 834 CA SER A 59 18.675 22.934 -6.398 1.00 0.00 C ATOM 835 C SER A 59 19.810 23.311 -5.451 1.00 0.00 C ATOM 836 O SER A 59 19.576 23.782 -4.339 1.00 0.00 O ATOM 837 CB SER A 59 17.906 24.189 -6.816 1.00 0.00 C ATOM 838 OG SER A 59 18.725 25.057 -7.581 1.00 0.00 O ATOM 0 H SER A 59 16.794 22.257 -5.765 1.00 0.00 H new ATOM 0 HA SER A 59 19.104 22.468 -7.285 1.00 0.00 H new ATOM 0 HB2 SER A 59 17.029 23.905 -7.397 1.00 0.00 H new ATOM 0 HB3 SER A 59 17.546 24.711 -5.929 1.00 0.00 H new ATOM 0 HG SER A 59 18.210 25.851 -7.837 1.00 0.00 H new ATOM 844 N GLY A 60 21.043 23.100 -5.902 1.00 0.00 N ATOM 845 CA GLY A 60 22.198 23.422 -5.084 1.00 0.00 C ATOM 846 C GLY A 60 22.209 24.873 -4.643 1.00 0.00 C ATOM 847 O GLY A 60 21.598 25.243 -3.640 1.00 0.00 O ATOM 0 H GLY A 60 21.263 22.712 -6.819 1.00 0.00 H new ATOM 0 HA2 GLY A 60 22.208 22.778 -4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 60 23.108 23.209 -5.645 1.00 0.00 H new ATOM 851 N PRO A 61 22.918 25.721 -5.402 1.00 0.00 N ATOM 852 CA PRO A 61 23.025 27.152 -5.102 1.00 0.00 C ATOM 853 C PRO A 61 21.711 27.891 -5.332 1.00 0.00 C ATOM 854 O PRO A 61 21.429 28.347 -6.440 1.00 0.00 O ATOM 855 CB PRO A 61 24.092 27.641 -6.084 1.00 0.00 C ATOM 856 CG PRO A 61 24.037 26.675 -7.216 1.00 0.00 C ATOM 857 CD PRO A 61 23.671 25.348 -6.611 1.00 0.00 C ATOM 0 HA PRO A 61 23.274 27.332 -4.056 1.00 0.00 H new ATOM 0 HB2 PRO A 61 23.885 28.657 -6.420 1.00 0.00 H new ATOM 0 HB3 PRO A 61 25.079 27.653 -5.622 1.00 0.00 H new ATOM 0 HG2 PRO A 61 23.299 26.983 -7.956 1.00 0.00 H new ATOM 0 HG3 PRO A 61 24.998 26.619 -7.728 1.00 0.00 H new ATOM 0 HD2 PRO A 61 23.067 24.749 -7.292 1.00 0.00 H new ATOM 0 HD3 PRO A 61 24.556 24.759 -6.368 1.00 0.00 H new ATOM 865 N SER A 62 20.910 28.007 -4.277 1.00 0.00 N ATOM 866 CA SER A 62 19.624 28.689 -4.365 1.00 0.00 C ATOM 867 C SER A 62 19.716 30.099 -3.790 1.00 0.00 C ATOM 868 O SER A 62 20.341 30.318 -2.752 1.00 0.00 O ATOM 869 CB SER A 62 18.549 27.892 -3.623 1.00 0.00 C ATOM 870 OG SER A 62 17.254 28.220 -4.096 1.00 0.00 O ATOM 0 H SER A 62 21.129 27.638 -3.352 1.00 0.00 H new ATOM 0 HA SER A 62 19.351 28.762 -5.418 1.00 0.00 H new ATOM 0 HB2 SER A 62 18.728 26.825 -3.754 1.00 0.00 H new ATOM 0 HB3 SER A 62 18.612 28.097 -2.554 1.00 0.00 H new ATOM 0 HG SER A 62 16.585 27.696 -3.607 1.00 0.00 H new ATOM 876 N SER A 63 19.089 31.051 -4.472 1.00 0.00 N ATOM 877 CA SER A 63 19.102 32.442 -4.032 1.00 0.00 C ATOM 878 C SER A 63 17.876 32.754 -3.180 1.00 0.00 C ATOM 879 O SER A 63 16.847 32.087 -3.284 1.00 0.00 O ATOM 880 CB SER A 63 19.151 33.380 -5.240 1.00 0.00 C ATOM 881 OG SER A 63 20.486 33.602 -5.660 1.00 0.00 O ATOM 0 H SER A 63 18.565 30.885 -5.332 1.00 0.00 H new ATOM 0 HA SER A 63 19.993 32.597 -3.424 1.00 0.00 H new ATOM 0 HB2 SER A 63 18.575 32.952 -6.060 1.00 0.00 H new ATOM 0 HB3 SER A 63 18.684 34.331 -4.985 1.00 0.00 H new ATOM 0 HG SER A 63 20.490 34.203 -6.434 1.00 0.00 H new ATOM 887 N GLY A 64 17.993 33.775 -2.336 1.00 0.00 N ATOM 888 CA GLY A 64 16.888 34.158 -1.478 1.00 0.00 C ATOM 889 C GLY A 64 16.190 35.415 -1.958 1.00 0.00 C ATOM 890 O GLY A 64 15.233 35.312 -2.725 1.00 0.00 O ATOM 0 H GLY A 64 18.834 34.343 -2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 64 16.168 33.341 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 64 17.257 34.315 -0.464 1.00 0.00 H new TER 894 GLY A 64 HETATM 895 ZN ZN A 201 -5.109 -3.780 3.014 1.00 0.00 ZN HETATM 896 ZN ZN A 401 2.014 2.808 -4.490 1.00 0.00 ZN