USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=17 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 41 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 42 HIS : no HD1:sc= -4.71! C(o=-4.7!,f=-7.2!) USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0721 (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= -2.07! C(o=-2.1!,f=-3.1!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.412 K(o=0.41,f=-5!) USER MOD Single : A 16 ASN : amide:sc= -1.93 K(o=-1.9,f=-5.7!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0461 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 125:sc= 0.135 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 45:sc= 0.864 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc=-0.000925 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 12:sc= 0.734 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.068 -39.190 -20.765 1.00 0.00 N ATOM 2 CA GLY A 1 -25.687 -38.943 -20.392 1.00 0.00 C ATOM 3 C GLY A 1 -25.492 -37.582 -19.755 1.00 0.00 C ATOM 4 O GLY A 1 -26.457 -36.938 -19.342 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.377 -40.100 -20.368 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.670 -38.428 -20.393 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.148 -39.219 -21.802 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.358 -39.716 -19.698 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.056 -39.020 -21.277 1.00 0.00 H new ATOM 8 N SER A 2 -24.241 -37.142 -19.674 1.00 0.00 N ATOM 9 CA SER A 2 -23.922 -35.849 -19.077 1.00 0.00 C ATOM 10 C SER A 2 -23.432 -34.868 -20.138 1.00 0.00 C ATOM 11 O SER A 2 -22.373 -35.061 -20.735 1.00 0.00 O ATOM 12 CB SER A 2 -22.860 -36.015 -17.989 1.00 0.00 C ATOM 13 OG SER A 2 -23.417 -36.578 -16.814 1.00 0.00 O ATOM 0 H SER A 2 -23.431 -37.661 -20.014 1.00 0.00 H new ATOM 0 HA SER A 2 -24.831 -35.448 -18.629 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.056 -36.653 -18.356 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.418 -35.046 -17.757 1.00 0.00 H new ATOM 0 HG SER A 2 -22.717 -36.675 -16.135 1.00 0.00 H new ATOM 19 N SER A 3 -24.210 -33.815 -20.366 1.00 0.00 N ATOM 20 CA SER A 3 -23.858 -32.804 -21.356 1.00 0.00 C ATOM 21 C SER A 3 -24.444 -31.447 -20.979 1.00 0.00 C ATOM 22 O SER A 3 -25.221 -31.335 -20.032 1.00 0.00 O ATOM 23 CB SER A 3 -24.358 -33.221 -22.741 1.00 0.00 C ATOM 24 OG SER A 3 -25.770 -33.137 -22.820 1.00 0.00 O ATOM 0 H SER A 3 -25.089 -33.640 -19.878 1.00 0.00 H new ATOM 0 HA SER A 3 -22.772 -32.717 -21.380 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.909 -32.581 -23.501 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.039 -34.241 -22.954 1.00 0.00 H new ATOM 0 HG SER A 3 -26.064 -33.407 -23.715 1.00 0.00 H new ATOM 30 N GLY A 4 -24.065 -30.417 -21.729 1.00 0.00 N ATOM 31 CA GLY A 4 -24.561 -29.080 -21.459 1.00 0.00 C ATOM 32 C GLY A 4 -23.449 -28.053 -21.386 1.00 0.00 C ATOM 33 O GLY A 4 -22.279 -28.404 -21.234 1.00 0.00 O ATOM 0 H GLY A 4 -23.423 -30.484 -22.519 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.266 -28.793 -22.239 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.111 -29.083 -20.518 1.00 0.00 H new ATOM 37 N SER A 5 -23.813 -26.779 -21.495 1.00 0.00 N ATOM 38 CA SER A 5 -22.837 -25.697 -21.446 1.00 0.00 C ATOM 39 C SER A 5 -22.809 -25.053 -20.064 1.00 0.00 C ATOM 40 O SER A 5 -23.817 -25.031 -19.357 1.00 0.00 O ATOM 41 CB SER A 5 -23.159 -24.643 -22.507 1.00 0.00 C ATOM 42 OG SER A 5 -22.953 -25.154 -23.813 1.00 0.00 O ATOM 0 H SER A 5 -24.778 -26.471 -21.618 1.00 0.00 H new ATOM 0 HA SER A 5 -21.853 -26.119 -21.651 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.194 -24.318 -22.399 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.532 -23.765 -22.354 1.00 0.00 H new ATOM 0 HG SER A 5 -23.167 -24.462 -24.473 1.00 0.00 H new ATOM 48 N SER A 6 -21.648 -24.528 -19.686 1.00 0.00 N ATOM 49 CA SER A 6 -21.486 -23.886 -18.387 1.00 0.00 C ATOM 50 C SER A 6 -22.488 -22.748 -18.215 1.00 0.00 C ATOM 51 O SER A 6 -23.153 -22.343 -19.167 1.00 0.00 O ATOM 52 CB SER A 6 -20.061 -23.353 -18.231 1.00 0.00 C ATOM 53 OG SER A 6 -19.721 -22.487 -19.301 1.00 0.00 O ATOM 0 H SER A 6 -20.806 -24.535 -20.261 1.00 0.00 H new ATOM 0 HA SER A 6 -21.673 -24.632 -17.615 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.970 -22.820 -17.285 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.359 -24.186 -18.196 1.00 0.00 H new ATOM 0 HG SER A 6 -18.806 -22.158 -19.178 1.00 0.00 H new ATOM 59 N GLY A 7 -22.591 -22.238 -16.991 1.00 0.00 N ATOM 60 CA GLY A 7 -23.514 -21.152 -16.715 1.00 0.00 C ATOM 61 C GLY A 7 -22.811 -19.817 -16.569 1.00 0.00 C ATOM 62 O GLY A 7 -21.951 -19.653 -15.703 1.00 0.00 O ATOM 0 H GLY A 7 -22.052 -22.557 -16.186 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -24.246 -21.088 -17.520 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.065 -21.371 -15.800 1.00 0.00 H new ATOM 66 N GLN A 8 -23.176 -18.862 -17.417 1.00 0.00 N ATOM 67 CA GLN A 8 -22.572 -17.535 -17.379 1.00 0.00 C ATOM 68 C GLN A 8 -22.344 -17.082 -15.941 1.00 0.00 C ATOM 69 O GLN A 8 -23.270 -16.679 -15.237 1.00 0.00 O ATOM 70 CB GLN A 8 -23.461 -16.526 -18.109 1.00 0.00 C ATOM 71 CG GLN A 8 -24.935 -16.650 -17.761 1.00 0.00 C ATOM 72 CD GLN A 8 -25.643 -17.707 -18.585 1.00 0.00 C ATOM 73 OE1 GLN A 8 -25.346 -17.892 -19.766 1.00 0.00 O ATOM 74 NE2 GLN A 8 -26.585 -18.409 -17.965 1.00 0.00 N ATOM 0 H GLN A 8 -23.887 -18.982 -18.139 1.00 0.00 H new ATOM 0 HA GLN A 8 -21.606 -17.588 -17.881 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -23.124 -15.517 -17.870 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -23.338 -16.657 -19.184 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -25.035 -16.892 -16.703 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -25.423 -15.688 -17.915 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -26.799 -18.222 -16.985 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -27.095 -19.135 -18.469 1.00 0.00 H new ATOM 83 N PRO A 9 -21.081 -17.149 -15.493 1.00 0.00 N ATOM 84 CA PRO A 9 -20.702 -16.750 -14.134 1.00 0.00 C ATOM 85 C PRO A 9 -20.800 -15.243 -13.924 1.00 0.00 C ATOM 86 O PRO A 9 -20.900 -14.478 -14.884 1.00 0.00 O ATOM 87 CB PRO A 9 -19.247 -17.212 -14.022 1.00 0.00 C ATOM 88 CG PRO A 9 -18.748 -17.237 -15.426 1.00 0.00 C ATOM 89 CD PRO A 9 -19.928 -17.620 -16.277 1.00 0.00 C ATOM 0 HA PRO A 9 -21.361 -17.185 -13.383 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -18.661 -16.530 -13.406 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -19.179 -18.197 -13.560 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -18.356 -16.263 -15.718 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.936 -17.955 -15.539 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -19.888 -17.145 -17.257 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -19.969 -18.696 -16.446 1.00 0.00 H new ATOM 97 N SER A 10 -20.770 -14.822 -12.664 1.00 0.00 N ATOM 98 CA SER A 10 -20.859 -13.406 -12.328 1.00 0.00 C ATOM 99 C SER A 10 -19.476 -12.760 -12.327 1.00 0.00 C ATOM 100 O SER A 10 -18.610 -13.089 -11.516 1.00 0.00 O ATOM 101 CB SER A 10 -21.520 -13.225 -10.961 1.00 0.00 C ATOM 102 OG SER A 10 -22.921 -13.418 -11.042 1.00 0.00 O ATOM 0 H SER A 10 -20.685 -15.442 -11.858 1.00 0.00 H new ATOM 0 HA SER A 10 -21.470 -12.916 -13.086 1.00 0.00 H new ATOM 0 HB2 SER A 10 -21.093 -13.933 -10.251 1.00 0.00 H new ATOM 0 HB3 SER A 10 -21.309 -12.225 -10.581 1.00 0.00 H new ATOM 0 HG SER A 10 -23.320 -13.298 -10.155 1.00 0.00 H new ATOM 108 N PRO A 11 -19.263 -11.818 -13.258 1.00 0.00 N ATOM 109 CA PRO A 11 -17.989 -11.105 -13.385 1.00 0.00 C ATOM 110 C PRO A 11 -17.739 -10.151 -12.222 1.00 0.00 C ATOM 111 O PRO A 11 -18.655 -9.768 -11.494 1.00 0.00 O ATOM 112 CB PRO A 11 -18.149 -10.324 -14.692 1.00 0.00 C ATOM 113 CG PRO A 11 -19.619 -10.147 -14.850 1.00 0.00 C ATOM 114 CD PRO A 11 -20.251 -11.376 -14.257 1.00 0.00 C ATOM 0 HA PRO A 11 -17.139 -11.787 -13.380 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -17.637 -9.363 -14.644 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.723 -10.870 -15.534 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -19.961 -9.247 -14.339 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -19.888 -10.038 -15.901 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -21.214 -11.151 -13.798 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -20.429 -12.141 -15.013 1.00 0.00 H new ATOM 122 N PRO A 12 -16.470 -9.757 -12.041 1.00 0.00 N ATOM 123 CA PRO A 12 -16.071 -8.842 -10.968 1.00 0.00 C ATOM 124 C PRO A 12 -16.582 -7.423 -11.195 1.00 0.00 C ATOM 125 O PRO A 12 -16.068 -6.698 -12.046 1.00 0.00 O ATOM 126 CB PRO A 12 -14.541 -8.874 -11.025 1.00 0.00 C ATOM 127 CG PRO A 12 -14.222 -9.254 -12.430 1.00 0.00 C ATOM 128 CD PRO A 12 -15.327 -10.173 -12.871 1.00 0.00 C ATOM 0 HA PRO A 12 -16.482 -9.141 -10.004 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.115 -7.903 -10.771 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -14.133 -9.596 -10.317 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.168 -8.373 -13.070 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.254 -9.751 -12.490 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.541 -10.062 -13.934 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -15.070 -11.219 -12.705 1.00 0.00 H new ATOM 136 N GLN A 13 -17.596 -7.035 -10.429 1.00 0.00 N ATOM 137 CA GLN A 13 -18.177 -5.703 -10.548 1.00 0.00 C ATOM 138 C GLN A 13 -17.248 -4.649 -9.953 1.00 0.00 C ATOM 139 O GLN A 13 -17.487 -4.145 -8.856 1.00 0.00 O ATOM 140 CB GLN A 13 -19.537 -5.652 -9.851 1.00 0.00 C ATOM 141 CG GLN A 13 -20.552 -6.626 -10.426 1.00 0.00 C ATOM 142 CD GLN A 13 -20.482 -7.994 -9.777 1.00 0.00 C ATOM 143 OE1 GLN A 13 -19.649 -8.237 -8.903 1.00 0.00 O ATOM 144 NE2 GLN A 13 -21.358 -8.897 -10.201 1.00 0.00 N ATOM 0 H GLN A 13 -18.032 -7.624 -9.719 1.00 0.00 H new ATOM 0 HA GLN A 13 -18.312 -5.487 -11.608 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -19.401 -5.866 -8.791 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -19.935 -4.640 -9.924 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -21.555 -6.218 -10.297 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -20.385 -6.728 -11.498 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -22.031 -8.653 -10.928 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -21.358 -9.835 -9.800 1.00 0.00 H new ATOM 153 N ARG A 14 -16.187 -4.322 -10.684 1.00 0.00 N ATOM 154 CA ARG A 14 -15.222 -3.330 -10.228 1.00 0.00 C ATOM 155 C ARG A 14 -14.986 -3.451 -8.725 1.00 0.00 C ATOM 156 O ARG A 14 -15.080 -2.478 -7.976 1.00 0.00 O ATOM 157 CB ARG A 14 -15.709 -1.920 -10.566 1.00 0.00 C ATOM 158 CG ARG A 14 -14.623 -0.860 -10.470 1.00 0.00 C ATOM 159 CD ARG A 14 -13.758 -0.835 -11.720 1.00 0.00 C ATOM 160 NE ARG A 14 -12.649 0.108 -11.600 1.00 0.00 N ATOM 161 CZ ARG A 14 -12.000 0.615 -12.641 1.00 0.00 C ATOM 162 NH1 ARG A 14 -12.346 0.272 -13.874 1.00 0.00 N ATOM 163 NH2 ARG A 14 -11.001 1.468 -12.451 1.00 0.00 N ATOM 0 H ARG A 14 -15.974 -4.730 -11.594 1.00 0.00 H new ATOM 0 HA ARG A 14 -14.279 -3.515 -10.743 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -16.118 -1.919 -11.576 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -16.524 -1.655 -9.892 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -15.080 0.119 -10.323 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -13.999 -1.055 -9.598 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -13.365 -1.834 -11.909 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -14.371 -0.566 -12.580 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.357 0.393 -10.665 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -13.113 -0.383 -14.025 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.845 0.663 -14.672 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.731 1.735 -11.504 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.503 1.857 -13.252 1.00 0.00 H new ATOM 177 N PRO A 15 -14.673 -4.674 -8.272 1.00 0.00 N ATOM 178 CA PRO A 15 -14.417 -4.952 -6.856 1.00 0.00 C ATOM 179 C PRO A 15 -13.112 -4.331 -6.369 1.00 0.00 C ATOM 180 O PRO A 15 -12.031 -4.863 -6.616 1.00 0.00 O ATOM 181 CB PRO A 15 -14.334 -6.480 -6.803 1.00 0.00 C ATOM 182 CG PRO A 15 -13.922 -6.884 -8.177 1.00 0.00 C ATOM 183 CD PRO A 15 -14.543 -5.880 -9.108 1.00 0.00 C ATOM 0 HA PRO A 15 -15.189 -4.531 -6.213 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.610 -6.812 -6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.294 -6.920 -6.532 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.836 -6.887 -8.274 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -14.265 -7.893 -8.406 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -13.915 -5.699 -9.980 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -15.511 -6.219 -9.477 1.00 0.00 H new ATOM 191 N ASN A 16 -13.222 -3.202 -5.676 1.00 0.00 N ATOM 192 CA ASN A 16 -12.050 -2.508 -5.155 1.00 0.00 C ATOM 193 C ASN A 16 -11.590 -3.130 -3.840 1.00 0.00 C ATOM 194 O ASN A 16 -11.974 -2.679 -2.761 1.00 0.00 O ATOM 195 CB ASN A 16 -12.359 -1.024 -4.950 1.00 0.00 C ATOM 196 CG ASN A 16 -12.998 -0.392 -6.172 1.00 0.00 C ATOM 197 OD1 ASN A 16 -14.085 -0.788 -6.593 1.00 0.00 O ATOM 198 ND2 ASN A 16 -12.323 0.596 -6.747 1.00 0.00 N ATOM 0 H ASN A 16 -14.110 -2.749 -5.462 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.246 -2.607 -5.884 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -13.025 -0.909 -4.095 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.438 -0.494 -4.710 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.702 1.060 -7.572 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.425 0.891 -6.363 1.00 0.00 H new ATOM 205 N ARG A 17 -10.764 -4.167 -3.939 1.00 0.00 N ATOM 206 CA ARG A 17 -10.252 -4.851 -2.758 1.00 0.00 C ATOM 207 C ARG A 17 -8.755 -4.604 -2.593 1.00 0.00 C ATOM 208 O ARG A 17 -7.966 -4.886 -3.495 1.00 0.00 O ATOM 209 CB ARG A 17 -10.525 -6.353 -2.854 1.00 0.00 C ATOM 210 CG ARG A 17 -11.991 -6.694 -3.061 1.00 0.00 C ATOM 211 CD ARG A 17 -12.276 -8.151 -2.733 1.00 0.00 C ATOM 212 NE ARG A 17 -13.668 -8.363 -2.345 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.632 -8.669 -3.207 1.00 0.00 C ATOM 214 NH1 ARG A 17 -14.356 -8.800 -4.497 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.875 -8.847 -2.777 1.00 0.00 N ATOM 0 H ARG A 17 -10.435 -4.551 -4.825 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.767 -4.450 -1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.945 -6.767 -3.679 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.174 -6.836 -1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.607 -6.051 -2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.270 -6.491 -4.095 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.043 -8.770 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.621 -8.475 -1.924 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.913 -8.271 -1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.401 -8.666 -4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.098 -9.035 -5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -16.090 -8.749 -1.785 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -16.615 -9.082 -3.439 1.00 0.00 H new ATOM 229 N CYS A 18 -8.372 -4.075 -1.436 1.00 0.00 N ATOM 230 CA CYS A 18 -6.971 -3.789 -1.152 1.00 0.00 C ATOM 231 C CYS A 18 -6.063 -4.842 -1.780 1.00 0.00 C ATOM 232 O CYS A 18 -6.256 -6.043 -1.584 1.00 0.00 O ATOM 233 CB CYS A 18 -6.736 -3.733 0.359 1.00 0.00 C ATOM 234 SG CYS A 18 -5.051 -3.226 0.831 1.00 0.00 S ATOM 0 H CYS A 18 -9.013 -3.836 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.729 -2.819 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.450 -3.039 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.941 -4.715 0.784 1.00 0.00 H new ATOM 239 N THR A 19 -5.070 -4.385 -2.537 1.00 0.00 N ATOM 240 CA THR A 19 -4.132 -5.286 -3.194 1.00 0.00 C ATOM 241 C THR A 19 -3.179 -5.918 -2.187 1.00 0.00 C ATOM 242 O THR A 19 -2.265 -6.654 -2.559 1.00 0.00 O ATOM 243 CB THR A 19 -3.310 -4.553 -4.272 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.163 -3.696 -5.040 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.618 -5.546 -5.193 1.00 0.00 C ATOM 0 H THR A 19 -4.895 -3.395 -2.710 1.00 0.00 H new ATOM 0 HA THR A 19 -4.725 -6.068 -3.669 1.00 0.00 H new ATOM 0 HB THR A 19 -2.549 -3.954 -3.772 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.633 -3.233 -5.722 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.044 -5.005 -5.946 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.948 -6.177 -4.610 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.366 -6.168 -5.685 1.00 0.00 H new ATOM 253 N VAL A 20 -3.398 -5.627 -0.908 1.00 0.00 N ATOM 254 CA VAL A 20 -2.559 -6.170 0.154 1.00 0.00 C ATOM 255 C VAL A 20 -3.335 -7.160 1.015 1.00 0.00 C ATOM 256 O VAL A 20 -2.849 -8.250 1.318 1.00 0.00 O ATOM 257 CB VAL A 20 -2.000 -5.051 1.053 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.241 -5.643 2.232 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.107 -4.118 0.249 1.00 0.00 C ATOM 0 H VAL A 20 -4.149 -5.018 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.730 -6.687 -0.329 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.836 -4.470 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.853 -4.838 2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.913 -6.267 2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.412 -6.248 1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.721 -3.334 0.900 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.275 -4.683 -0.171 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.684 -3.668 -0.558 1.00 0.00 H new ATOM 269 N CYS A 21 -4.544 -6.773 1.408 1.00 0.00 N ATOM 270 CA CYS A 21 -5.389 -7.626 2.235 1.00 0.00 C ATOM 271 C CYS A 21 -6.754 -7.833 1.586 1.00 0.00 C ATOM 272 O CYS A 21 -7.544 -8.666 2.030 1.00 0.00 O ATOM 273 CB CYS A 21 -5.560 -7.014 3.626 1.00 0.00 C ATOM 274 SG CYS A 21 -6.455 -5.427 3.635 1.00 0.00 S ATOM 0 H CYS A 21 -4.961 -5.874 1.167 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.901 -8.596 2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.092 -7.723 4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.575 -6.866 4.070 1.00 0.00 H new ATOM 279 N ARG A 22 -7.025 -7.068 0.533 1.00 0.00 N ATOM 280 CA ARG A 22 -8.295 -7.166 -0.176 1.00 0.00 C ATOM 281 C ARG A 22 -9.468 -6.970 0.779 1.00 0.00 C ATOM 282 O ARG A 22 -10.360 -7.814 0.867 1.00 0.00 O ATOM 283 CB ARG A 22 -8.411 -8.524 -0.871 1.00 0.00 C ATOM 284 CG ARG A 22 -7.246 -8.837 -1.796 1.00 0.00 C ATOM 285 CD ARG A 22 -7.473 -8.269 -3.189 1.00 0.00 C ATOM 286 NE ARG A 22 -6.838 -9.084 -4.222 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.370 -10.200 -4.708 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.539 -10.631 -4.258 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.731 -10.886 -5.647 1.00 0.00 N ATOM 0 H ARG A 22 -6.382 -6.374 0.152 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.325 -6.377 -0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.483 -9.305 -0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.337 -8.551 -1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.327 -8.424 -1.379 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.110 -9.917 -1.860 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.543 -8.205 -3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.079 -7.254 -3.235 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.937 -8.779 -4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.033 -10.106 -3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.945 -11.488 -4.633 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.831 -10.556 -5.996 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.140 -11.743 -6.020 1.00 0.00 H new ATOM 303 N LYS A 23 -9.460 -5.850 1.494 1.00 0.00 N ATOM 304 CA LYS A 23 -10.523 -5.540 2.443 1.00 0.00 C ATOM 305 C LYS A 23 -11.655 -4.777 1.763 1.00 0.00 C ATOM 306 O LYS A 23 -12.368 -4.004 2.404 1.00 0.00 O ATOM 307 CB LYS A 23 -9.970 -4.720 3.611 1.00 0.00 C ATOM 308 CG LYS A 23 -9.687 -3.271 3.256 1.00 0.00 C ATOM 309 CD LYS A 23 -9.815 -2.364 4.468 1.00 0.00 C ATOM 310 CE LYS A 23 -11.271 -2.068 4.791 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.416 -1.334 6.079 1.00 0.00 N ATOM 0 H LYS A 23 -8.729 -5.141 1.434 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.921 -6.481 2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.683 -4.751 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.050 -5.184 3.967 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.682 -3.187 2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.380 -2.944 2.481 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.339 -2.835 5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.285 -1.430 4.282 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.709 -1.478 3.986 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.829 -3.003 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.423 -1.151 6.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.021 -1.907 6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.905 -0.430 6.023 1.00 0.00 H new ATOM 325 N ARG A 24 -11.814 -4.998 0.462 1.00 0.00 N ATOM 326 CA ARG A 24 -12.859 -4.330 -0.304 1.00 0.00 C ATOM 327 C ARG A 24 -12.936 -2.850 0.056 1.00 0.00 C ATOM 328 O ARG A 24 -14.013 -2.255 0.054 1.00 0.00 O ATOM 329 CB ARG A 24 -14.212 -4.999 -0.052 1.00 0.00 C ATOM 330 CG ARG A 24 -14.793 -4.697 1.319 1.00 0.00 C ATOM 331 CD ARG A 24 -16.314 -4.676 1.287 1.00 0.00 C ATOM 332 NE ARG A 24 -16.838 -3.326 1.100 1.00 0.00 N ATOM 333 CZ ARG A 24 -16.960 -2.442 2.084 1.00 0.00 C ATOM 334 NH1 ARG A 24 -16.597 -2.764 3.317 1.00 0.00 N ATOM 335 NH2 ARG A 24 -17.446 -1.233 1.834 1.00 0.00 N ATOM 0 H ARG A 24 -11.233 -5.634 -0.083 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.610 -4.416 -1.362 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.917 -4.673 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.101 -6.078 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.453 -5.447 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.422 -3.734 1.669 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.669 -5.318 0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.702 -5.090 2.218 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.126 -3.046 0.162 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.223 -3.693 3.512 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.692 -2.083 4.071 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.726 -0.982 0.886 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.539 -0.555 2.590 1.00 0.00 H new ATOM 349 N VAL A 25 -11.785 -2.261 0.365 1.00 0.00 N ATOM 350 CA VAL A 25 -11.721 -0.850 0.727 1.00 0.00 C ATOM 351 C VAL A 25 -12.749 -0.036 -0.051 1.00 0.00 C ATOM 352 O VAL A 25 -12.742 -0.021 -1.281 1.00 0.00 O ATOM 353 CB VAL A 25 -10.319 -0.267 0.470 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.297 -0.903 1.400 1.00 0.00 C ATOM 355 CG2 VAL A 25 -9.921 -0.461 -0.985 1.00 0.00 C ATOM 0 H VAL A 25 -10.884 -2.739 0.372 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.942 -0.786 1.792 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.346 0.803 0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.312 -0.478 1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.576 -0.708 2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.269 -1.979 1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.928 -0.043 -1.149 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.911 -1.525 -1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.639 0.046 -1.629 1.00 0.00 H new ATOM 365 N GLY A 26 -13.632 0.642 0.675 1.00 0.00 N ATOM 366 CA GLY A 26 -14.654 1.450 0.036 1.00 0.00 C ATOM 367 C GLY A 26 -14.177 2.067 -1.264 1.00 0.00 C ATOM 368 O GLY A 26 -12.995 2.376 -1.416 1.00 0.00 O ATOM 0 H GLY A 26 -13.658 0.646 1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.531 0.833 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.966 2.242 0.717 1.00 0.00 H new ATOM 372 N LEU A 27 -15.097 2.244 -2.206 1.00 0.00 N ATOM 373 CA LEU A 27 -14.764 2.826 -3.501 1.00 0.00 C ATOM 374 C LEU A 27 -13.667 3.876 -3.360 1.00 0.00 C ATOM 375 O LEU A 27 -12.634 3.805 -4.027 1.00 0.00 O ATOM 376 CB LEU A 27 -16.007 3.452 -4.136 1.00 0.00 C ATOM 377 CG LEU A 27 -16.043 3.470 -5.664 1.00 0.00 C ATOM 378 CD1 LEU A 27 -14.951 4.374 -6.214 1.00 0.00 C ATOM 379 CD2 LEU A 27 -15.899 2.060 -6.218 1.00 0.00 C ATOM 0 H LEU A 27 -16.080 1.993 -2.097 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.397 2.028 -4.147 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.884 2.913 -3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.096 4.478 -3.778 1.00 0.00 H new ATOM 0 HG LEU A 27 -17.008 3.867 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.993 4.374 -7.303 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.099 5.389 -5.845 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -13.977 4.008 -5.888 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.927 2.092 -7.307 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.949 1.636 -5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -16.718 1.440 -5.852 1.00 0.00 H new ATOM 391 N THR A 28 -13.897 4.851 -2.486 1.00 0.00 N ATOM 392 CA THR A 28 -12.928 5.915 -2.256 1.00 0.00 C ATOM 393 C THR A 28 -11.559 5.346 -1.901 1.00 0.00 C ATOM 394 O THR A 28 -10.551 5.705 -2.507 1.00 0.00 O ATOM 395 CB THR A 28 -13.387 6.859 -1.128 1.00 0.00 C ATOM 396 OG1 THR A 28 -13.677 6.105 0.054 1.00 0.00 O ATOM 397 CG2 THR A 28 -14.620 7.645 -1.549 1.00 0.00 C ATOM 0 H THR A 28 -14.746 4.926 -1.926 1.00 0.00 H new ATOM 0 HA THR A 28 -12.853 6.480 -3.185 1.00 0.00 H new ATOM 0 HB THR A 28 -12.580 7.562 -0.921 1.00 0.00 H new ATOM 0 HG1 THR A 28 -13.966 6.712 0.767 1.00 0.00 H new ATOM 0 HG21 THR A 28 -14.926 8.305 -0.737 1.00 0.00 H new ATOM 0 HG22 THR A 28 -14.388 8.240 -2.432 1.00 0.00 H new ATOM 0 HG23 THR A 28 -15.431 6.954 -1.780 1.00 0.00 H new ATOM 405 N GLY A 29 -11.531 4.455 -0.915 1.00 0.00 N ATOM 406 CA GLY A 29 -10.280 3.850 -0.496 1.00 0.00 C ATOM 407 C GLY A 29 -9.114 4.816 -0.576 1.00 0.00 C ATOM 408 O GLY A 29 -9.298 6.030 -0.488 1.00 0.00 O ATOM 0 H GLY A 29 -12.353 4.141 -0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.379 3.489 0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.072 2.982 -1.121 1.00 0.00 H new ATOM 412 N PHE A 30 -7.911 4.276 -0.740 1.00 0.00 N ATOM 413 CA PHE A 30 -6.710 5.098 -0.828 1.00 0.00 C ATOM 414 C PHE A 30 -5.943 4.804 -2.114 1.00 0.00 C ATOM 415 O PHE A 30 -4.766 4.445 -2.079 1.00 0.00 O ATOM 416 CB PHE A 30 -5.809 4.853 0.384 1.00 0.00 C ATOM 417 CG PHE A 30 -6.486 5.119 1.698 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.610 4.400 2.071 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.999 6.087 2.561 1.00 0.00 C ATOM 420 CE1 PHE A 30 -8.236 4.643 3.279 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.620 6.335 3.770 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.739 5.611 4.131 1.00 0.00 C ATOM 0 H PHE A 30 -7.742 3.273 -0.815 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.016 6.144 -0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.462 3.820 0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.926 5.487 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.002 3.641 1.410 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.123 6.655 2.285 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -9.113 4.077 3.557 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.231 7.094 4.432 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.225 5.801 5.077 1.00 0.00 H new ATOM 432 N MET A 31 -6.619 4.959 -3.247 1.00 0.00 N ATOM 433 CA MET A 31 -6.001 4.711 -4.545 1.00 0.00 C ATOM 434 C MET A 31 -4.637 5.387 -4.636 1.00 0.00 C ATOM 435 O MET A 31 -4.544 6.590 -4.883 1.00 0.00 O ATOM 436 CB MET A 31 -6.908 5.213 -5.670 1.00 0.00 C ATOM 437 CG MET A 31 -6.575 4.620 -7.029 1.00 0.00 C ATOM 438 SD MET A 31 -8.019 4.484 -8.101 1.00 0.00 S ATOM 439 CE MET A 31 -7.619 3.002 -9.022 1.00 0.00 C ATOM 0 H MET A 31 -7.594 5.255 -3.293 1.00 0.00 H new ATOM 0 HA MET A 31 -5.861 3.635 -4.653 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.943 4.977 -5.424 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.834 6.299 -5.728 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.822 5.240 -7.517 1.00 0.00 H new ATOM 0 HG3 MET A 31 -6.135 3.632 -6.892 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.420 2.786 -9.729 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.686 3.152 -9.565 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.507 2.165 -8.333 1.00 0.00 H new ATOM 449 N CYS A 32 -3.580 4.607 -4.434 1.00 0.00 N ATOM 450 CA CYS A 32 -2.221 5.131 -4.492 1.00 0.00 C ATOM 451 C CYS A 32 -1.943 5.772 -5.849 1.00 0.00 C ATOM 452 O CYS A 32 -2.756 5.683 -6.768 1.00 0.00 O ATOM 453 CB CYS A 32 -1.210 4.013 -4.227 1.00 0.00 C ATOM 454 SG CYS A 32 0.412 4.601 -3.642 1.00 0.00 S ATOM 0 H CYS A 32 -3.639 3.610 -4.229 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.119 5.895 -3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.626 3.330 -3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.068 3.441 -5.144 1.00 0.00 H new ATOM 459 N ARG A 33 -0.787 6.419 -5.965 1.00 0.00 N ATOM 460 CA ARG A 33 -0.402 7.076 -7.208 1.00 0.00 C ATOM 461 C ARG A 33 -0.019 6.050 -8.270 1.00 0.00 C ATOM 462 O ARG A 33 -0.378 6.187 -9.440 1.00 0.00 O ATOM 463 CB ARG A 33 0.767 8.033 -6.963 1.00 0.00 C ATOM 464 CG ARG A 33 1.985 7.361 -6.351 1.00 0.00 C ATOM 465 CD ARG A 33 2.879 8.367 -5.643 1.00 0.00 C ATOM 466 NE ARG A 33 3.702 9.124 -6.583 1.00 0.00 N ATOM 467 CZ ARG A 33 4.931 8.766 -6.937 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.476 7.668 -6.433 1.00 0.00 N ATOM 469 NH2 ARG A 33 5.617 9.507 -7.798 1.00 0.00 N ATOM 0 H ARG A 33 -0.102 6.502 -5.214 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.259 7.644 -7.569 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.053 8.493 -7.909 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.436 8.836 -6.305 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.663 6.597 -5.643 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.553 6.854 -7.131 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.263 9.055 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.523 7.845 -4.936 1.00 0.00 H new ATOM 0 HE ARG A 33 3.311 9.974 -6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.951 7.096 -5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.420 7.395 -6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.200 10.352 -8.188 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.561 9.231 -8.069 1.00 0.00 H new ATOM 483 N CYS A 34 0.712 5.021 -7.854 1.00 0.00 N ATOM 484 CA CYS A 34 1.146 3.971 -8.768 1.00 0.00 C ATOM 485 C CYS A 34 -0.027 3.454 -9.597 1.00 0.00 C ATOM 486 O CYS A 34 0.145 3.037 -10.742 1.00 0.00 O ATOM 487 CB CYS A 34 1.782 2.818 -7.989 1.00 0.00 C ATOM 488 SG CYS A 34 0.887 2.365 -6.469 1.00 0.00 S ATOM 0 H CYS A 34 1.016 4.892 -6.889 1.00 0.00 H new ATOM 0 HA CYS A 34 1.888 4.396 -9.444 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.840 1.944 -8.638 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.805 3.090 -7.728 1.00 0.00 H new ATOM 493 N GLY A 35 -1.219 3.484 -9.010 1.00 0.00 N ATOM 494 CA GLY A 35 -2.402 3.016 -9.707 1.00 0.00 C ATOM 495 C GLY A 35 -3.025 1.804 -9.044 1.00 0.00 C ATOM 496 O GLY A 35 -3.484 0.883 -9.721 1.00 0.00 O ATOM 0 H GLY A 35 -1.387 3.824 -8.063 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.136 3.820 -9.750 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.140 2.769 -10.736 1.00 0.00 H new ATOM 500 N THR A 36 -3.041 1.801 -7.715 1.00 0.00 N ATOM 501 CA THR A 36 -3.609 0.692 -6.959 1.00 0.00 C ATOM 502 C THR A 36 -4.427 1.195 -5.776 1.00 0.00 C ATOM 503 O THR A 36 -4.244 2.322 -5.314 1.00 0.00 O ATOM 504 CB THR A 36 -2.511 -0.257 -6.443 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.294 0.468 -6.235 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.269 -1.391 -7.428 1.00 0.00 C ATOM 0 H THR A 36 -2.667 2.555 -7.139 1.00 0.00 H new ATOM 0 HA THR A 36 -4.260 0.145 -7.641 1.00 0.00 H new ATOM 0 HB THR A 36 -2.846 -0.683 -5.497 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.986 0.333 -5.315 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.490 -2.048 -7.042 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.189 -1.959 -7.562 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.954 -0.979 -8.387 1.00 0.00 H new ATOM 514 N THR A 37 -5.332 0.352 -5.287 1.00 0.00 N ATOM 515 CA THR A 37 -6.180 0.712 -4.157 1.00 0.00 C ATOM 516 C THR A 37 -5.777 -0.054 -2.902 1.00 0.00 C ATOM 517 O THR A 37 -5.669 -1.281 -2.919 1.00 0.00 O ATOM 518 CB THR A 37 -7.665 0.436 -4.459 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.959 0.773 -5.819 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.564 1.236 -3.527 1.00 0.00 C ATOM 0 H THR A 37 -5.496 -0.585 -5.656 1.00 0.00 H new ATOM 0 HA THR A 37 -6.044 1.780 -3.987 1.00 0.00 H new ATOM 0 HB THR A 37 -7.855 -0.625 -4.299 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.904 0.593 -6.004 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.608 1.025 -3.759 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.358 0.956 -2.494 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.371 2.300 -3.660 1.00 0.00 H new ATOM 528 N PHE A 38 -5.557 0.676 -1.814 1.00 0.00 N ATOM 529 CA PHE A 38 -5.166 0.064 -0.549 1.00 0.00 C ATOM 530 C PHE A 38 -6.055 0.554 0.590 1.00 0.00 C ATOM 531 O PHE A 38 -6.897 1.433 0.402 1.00 0.00 O ATOM 532 CB PHE A 38 -3.701 0.378 -0.238 1.00 0.00 C ATOM 533 CG PHE A 38 -2.750 -0.076 -1.309 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.463 -1.422 -1.472 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.144 0.841 -2.151 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.588 -1.843 -2.456 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.268 0.426 -3.136 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.991 -0.918 -3.290 1.00 0.00 C ATOM 0 H PHE A 38 -5.643 1.692 -1.782 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.288 -1.015 -0.643 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.590 1.453 -0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.428 -0.097 0.704 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.928 -2.150 -0.823 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.358 1.893 -2.037 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.371 -2.895 -2.573 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.801 1.152 -3.785 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.309 -1.245 -4.061 1.00 0.00 H new ATOM 548 N CYS A 39 -5.863 -0.022 1.772 1.00 0.00 N ATOM 549 CA CYS A 39 -6.647 0.353 2.942 1.00 0.00 C ATOM 550 C CYS A 39 -5.899 1.375 3.793 1.00 0.00 C ATOM 551 O CYS A 39 -4.674 1.471 3.733 1.00 0.00 O ATOM 552 CB CYS A 39 -6.975 -0.884 3.780 1.00 0.00 C ATOM 553 SG CYS A 39 -5.510 -1.802 4.354 1.00 0.00 S ATOM 0 H CYS A 39 -5.171 -0.751 1.945 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.576 0.805 2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.561 -0.578 4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.602 -1.553 3.191 1.00 0.00 H new ATOM 558 N GLY A 40 -6.646 2.136 4.588 1.00 0.00 N ATOM 559 CA GLY A 40 -6.037 3.140 5.440 1.00 0.00 C ATOM 560 C GLY A 40 -4.810 2.620 6.162 1.00 0.00 C ATOM 561 O GLY A 40 -3.955 3.398 6.586 1.00 0.00 O ATOM 0 H GLY A 40 -7.662 2.075 4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.761 4.005 4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.768 3.483 6.172 1.00 0.00 H new ATOM 565 N SER A 41 -4.723 1.302 6.305 1.00 0.00 N ATOM 566 CA SER A 41 -3.594 0.679 6.986 1.00 0.00 C ATOM 567 C SER A 41 -2.468 0.373 6.003 1.00 0.00 C ATOM 568 O SER A 41 -1.288 0.443 6.350 1.00 0.00 O ATOM 569 CB SER A 41 -4.039 -0.607 7.685 1.00 0.00 C ATOM 570 OG SER A 41 -2.924 -1.340 8.163 1.00 0.00 O ATOM 0 H SER A 41 -5.421 0.644 5.958 1.00 0.00 H new ATOM 0 HA SER A 41 -3.221 1.380 7.733 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.701 -0.363 8.516 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.612 -1.222 6.991 1.00 0.00 H new ATOM 0 HG SER A 41 -3.235 -2.157 8.607 1.00 0.00 H new ATOM 576 N HIS A 42 -2.841 0.033 4.773 1.00 0.00 N ATOM 577 CA HIS A 42 -1.863 -0.283 3.738 1.00 0.00 C ATOM 578 C HIS A 42 -1.848 0.794 2.657 1.00 0.00 C ATOM 579 O HIS A 42 -1.459 0.538 1.517 1.00 0.00 O ATOM 580 CB HIS A 42 -2.172 -1.644 3.113 1.00 0.00 C ATOM 581 CG HIS A 42 -2.136 -2.775 4.094 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.806 -3.964 3.897 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.503 -2.895 5.285 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.589 -4.765 4.925 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.800 -4.140 5.781 1.00 0.00 N ATOM 0 H HIS A 42 -3.813 -0.031 4.469 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.878 -0.320 4.203 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.158 -1.607 2.650 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.454 -1.841 2.317 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.880 -2.150 5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.989 -5.761 5.045 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.466 -4.521 6.666 1.00 0.00 H new ATOM 593 N ARG A 43 -2.274 1.998 3.023 1.00 0.00 N ATOM 594 CA ARG A 43 -2.312 3.113 2.084 1.00 0.00 C ATOM 595 C ARG A 43 -0.908 3.655 1.828 1.00 0.00 C ATOM 596 O ARG A 43 -0.634 4.220 0.769 1.00 0.00 O ATOM 597 CB ARG A 43 -3.211 4.229 2.620 1.00 0.00 C ATOM 598 CG ARG A 43 -2.650 4.926 3.848 1.00 0.00 C ATOM 599 CD ARG A 43 -3.262 6.306 4.034 1.00 0.00 C ATOM 600 NE ARG A 43 -2.652 7.031 5.145 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.656 8.355 5.249 1.00 0.00 C ATOM 602 NH1 ARG A 43 -3.237 9.095 4.315 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.079 8.941 6.290 1.00 0.00 N ATOM 0 H ARG A 43 -2.598 2.227 3.963 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.720 2.748 1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.367 4.967 1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.188 3.811 2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.843 4.319 4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.568 5.016 3.754 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.142 6.882 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.333 6.207 4.211 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.198 6.491 5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.683 8.648 3.514 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.239 10.112 4.398 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.632 8.375 7.011 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.082 9.958 6.369 1.00 0.00 H new ATOM 617 N TYR A 44 -0.025 3.480 2.804 1.00 0.00 N ATOM 618 CA TYR A 44 1.349 3.954 2.686 1.00 0.00 C ATOM 619 C TYR A 44 2.088 3.211 1.578 1.00 0.00 C ATOM 620 O TYR A 44 1.864 2.025 1.333 1.00 0.00 O ATOM 621 CB TYR A 44 2.087 3.778 4.014 1.00 0.00 C ATOM 622 CG TYR A 44 1.406 4.456 5.181 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.013 5.787 5.104 1.00 0.00 C ATOM 624 CD2 TYR A 44 1.153 3.766 6.360 1.00 0.00 C ATOM 625 CE1 TYR A 44 0.391 6.411 6.168 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.529 4.381 7.428 1.00 0.00 C ATOM 627 CZ TYR A 44 0.151 5.704 7.327 1.00 0.00 C ATOM 628 OH TYR A 44 -0.470 6.321 8.389 1.00 0.00 O ATOM 0 H TYR A 44 -0.236 3.013 3.686 1.00 0.00 H new ATOM 0 HA TYR A 44 1.321 5.014 2.432 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.182 2.714 4.229 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.097 4.175 3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.197 6.343 4.197 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.449 2.731 6.443 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.094 7.447 6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.338 3.829 8.337 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.565 5.684 9.128 1.00 0.00 H new ATOM 638 N PRO A 45 2.993 3.924 0.891 1.00 0.00 N ATOM 639 CA PRO A 45 3.786 3.353 -0.203 1.00 0.00 C ATOM 640 C PRO A 45 4.814 2.342 0.293 1.00 0.00 C ATOM 641 O PRO A 45 5.150 1.390 -0.410 1.00 0.00 O ATOM 642 CB PRO A 45 4.485 4.573 -0.808 1.00 0.00 C ATOM 643 CG PRO A 45 4.550 5.563 0.303 1.00 0.00 C ATOM 644 CD PRO A 45 3.313 5.341 1.128 1.00 0.00 C ATOM 0 HA PRO A 45 3.167 2.804 -0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.481 4.319 -1.170 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.928 4.968 -1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.449 5.419 0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.584 6.582 -0.083 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.494 5.541 2.184 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.499 5.994 0.815 1.00 0.00 H new ATOM 652 N GLU A 46 5.309 2.555 1.509 1.00 0.00 N ATOM 653 CA GLU A 46 6.299 1.662 2.097 1.00 0.00 C ATOM 654 C GLU A 46 5.674 0.316 2.453 1.00 0.00 C ATOM 655 O GLU A 46 6.349 -0.714 2.454 1.00 0.00 O ATOM 656 CB GLU A 46 6.914 2.297 3.346 1.00 0.00 C ATOM 657 CG GLU A 46 6.033 2.190 4.580 1.00 0.00 C ATOM 658 CD GLU A 46 5.115 3.386 4.746 1.00 0.00 C ATOM 659 OE1 GLU A 46 5.308 4.388 4.026 1.00 0.00 O ATOM 660 OE2 GLU A 46 4.203 3.319 5.597 1.00 0.00 O ATOM 0 H GLU A 46 5.040 3.338 2.105 1.00 0.00 H new ATOM 0 HA GLU A 46 7.084 1.495 1.359 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.872 1.820 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.118 3.349 3.146 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.433 1.282 4.516 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.663 2.094 5.464 1.00 0.00 H new ATOM 667 N VAL A 47 4.380 0.332 2.755 1.00 0.00 N ATOM 668 CA VAL A 47 3.662 -0.886 3.112 1.00 0.00 C ATOM 669 C VAL A 47 3.551 -1.828 1.919 1.00 0.00 C ATOM 670 O VAL A 47 3.894 -3.008 2.012 1.00 0.00 O ATOM 671 CB VAL A 47 2.249 -0.571 3.637 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.519 -1.853 4.007 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.320 0.374 4.826 1.00 0.00 C ATOM 0 H VAL A 47 3.807 1.176 2.760 1.00 0.00 H new ATOM 0 HA VAL A 47 4.235 -1.371 3.902 1.00 0.00 H new ATOM 0 HB VAL A 47 1.688 -0.077 2.844 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.522 -1.611 4.376 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.435 -2.491 3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.076 -2.378 4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.312 0.585 5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.899 -0.089 5.625 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.800 1.305 4.523 1.00 0.00 H new ATOM 683 N HIS A 48 3.072 -1.300 0.797 1.00 0.00 N ATOM 684 CA HIS A 48 2.917 -2.095 -0.416 1.00 0.00 C ATOM 685 C HIS A 48 4.146 -1.966 -1.311 1.00 0.00 C ATOM 686 O HIS A 48 4.330 -2.744 -2.245 1.00 0.00 O ATOM 687 CB HIS A 48 1.667 -1.657 -1.181 1.00 0.00 C ATOM 688 CG HIS A 48 1.749 -0.260 -1.714 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.951 0.768 -1.259 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.544 0.277 -2.670 1.00 0.00 C ATOM 691 CE1 HIS A 48 1.249 1.876 -1.912 1.00 0.00 C ATOM 692 NE2 HIS A 48 2.213 1.606 -2.774 1.00 0.00 N ATOM 0 H HIS A 48 2.785 -0.326 0.703 1.00 0.00 H new ATOM 0 HA HIS A 48 2.809 -3.140 -0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.499 -2.344 -2.010 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.802 -1.735 -0.522 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.241 0.685 -0.531 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.297 -0.243 -3.243 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.784 2.840 -1.766 1.00 0.00 H new ATOM 700 N GLY A 49 4.984 -0.976 -1.017 1.00 0.00 N ATOM 701 CA GLY A 49 6.185 -0.763 -1.805 1.00 0.00 C ATOM 702 C GLY A 49 5.902 -0.047 -3.110 1.00 0.00 C ATOM 703 O GLY A 49 5.670 -0.684 -4.138 1.00 0.00 O ATOM 0 H GLY A 49 4.853 -0.318 -0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.900 -0.181 -1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.653 -1.725 -2.016 1.00 0.00 H new ATOM 707 N CYS A 50 5.920 1.281 -3.071 1.00 0.00 N ATOM 708 CA CYS A 50 5.661 2.085 -4.259 1.00 0.00 C ATOM 709 C CYS A 50 6.911 2.187 -5.129 1.00 0.00 C ATOM 710 O CYS A 50 7.855 2.905 -4.799 1.00 0.00 O ATOM 711 CB CYS A 50 5.189 3.484 -3.860 1.00 0.00 C ATOM 712 SG CYS A 50 4.056 4.257 -5.060 1.00 0.00 S ATOM 0 H CYS A 50 6.111 1.823 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 50 4.877 1.595 -4.836 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.691 3.426 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.060 4.127 -3.732 1.00 0.00 H new ATOM 717 N THR A 51 6.910 1.463 -6.244 1.00 0.00 N ATOM 718 CA THR A 51 8.042 1.471 -7.162 1.00 0.00 C ATOM 719 C THR A 51 7.596 1.799 -8.582 1.00 0.00 C ATOM 720 O THR A 51 7.242 0.907 -9.354 1.00 0.00 O ATOM 721 CB THR A 51 8.771 0.114 -7.165 1.00 0.00 C ATOM 722 OG1 THR A 51 7.864 -0.929 -7.537 1.00 0.00 O ATOM 723 CG2 THR A 51 9.363 -0.185 -5.796 1.00 0.00 C ATOM 0 H THR A 51 6.137 0.863 -6.533 1.00 0.00 H new ATOM 0 HA THR A 51 8.728 2.243 -6.813 1.00 0.00 H new ATOM 0 HB THR A 51 9.583 0.164 -7.891 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.330 -0.639 -8.306 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.873 -1.148 -5.822 1.00 0.00 H new ATOM 0 HG22 THR A 51 10.076 0.595 -5.529 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.565 -0.217 -5.054 1.00 0.00 H new ATOM 731 N PHE A 52 7.617 3.083 -8.923 1.00 0.00 N ATOM 732 CA PHE A 52 7.215 3.529 -10.252 1.00 0.00 C ATOM 733 C PHE A 52 8.176 3.006 -11.315 1.00 0.00 C ATOM 734 O PHE A 52 9.358 3.351 -11.322 1.00 0.00 O ATOM 735 CB PHE A 52 7.159 5.057 -10.305 1.00 0.00 C ATOM 736 CG PHE A 52 6.839 5.598 -11.669 1.00 0.00 C ATOM 737 CD1 PHE A 52 5.524 5.765 -12.072 1.00 0.00 C ATOM 738 CD2 PHE A 52 7.854 5.939 -12.549 1.00 0.00 C ATOM 739 CE1 PHE A 52 5.228 6.261 -13.327 1.00 0.00 C ATOM 740 CE2 PHE A 52 7.563 6.437 -13.805 1.00 0.00 C ATOM 741 CZ PHE A 52 6.248 6.599 -14.195 1.00 0.00 C ATOM 0 H PHE A 52 7.908 3.834 -8.297 1.00 0.00 H new ATOM 0 HA PHE A 52 6.222 3.129 -10.457 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.408 5.410 -9.598 1.00 0.00 H new ATOM 0 HB3 PHE A 52 8.118 5.459 -9.979 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.722 5.505 -11.398 1.00 0.00 H new ATOM 0 HD2 PHE A 52 8.884 5.814 -12.250 1.00 0.00 H new ATOM 0 HE1 PHE A 52 4.199 6.385 -13.630 1.00 0.00 H new ATOM 0 HE2 PHE A 52 8.363 6.699 -14.481 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.018 6.989 -15.176 1.00 0.00 H new ATOM 751 N ASP A 53 7.661 2.172 -12.211 1.00 0.00 N ATOM 752 CA ASP A 53 8.472 1.601 -13.280 1.00 0.00 C ATOM 753 C ASP A 53 8.492 2.520 -14.497 1.00 0.00 C ATOM 754 O ASP A 53 7.465 3.076 -14.885 1.00 0.00 O ATOM 755 CB ASP A 53 7.938 0.223 -13.674 1.00 0.00 C ATOM 756 CG ASP A 53 6.482 0.266 -14.095 1.00 0.00 C ATOM 757 OD1 ASP A 53 5.607 0.132 -13.216 1.00 0.00 O ATOM 758 OD2 ASP A 53 6.219 0.431 -15.305 1.00 0.00 O ATOM 0 H ASP A 53 6.685 1.876 -12.218 1.00 0.00 H new ATOM 0 HA ASP A 53 9.492 1.494 -12.911 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.538 -0.176 -14.492 1.00 0.00 H new ATOM 0 HB3 ASP A 53 8.050 -0.461 -12.833 1.00 0.00 H new ATOM 763 N PHE A 54 9.669 2.677 -15.094 1.00 0.00 N ATOM 764 CA PHE A 54 9.824 3.531 -16.267 1.00 0.00 C ATOM 765 C PHE A 54 8.756 3.219 -17.311 1.00 0.00 C ATOM 766 O PHE A 54 8.677 2.101 -17.821 1.00 0.00 O ATOM 767 CB PHE A 54 11.216 3.351 -16.875 1.00 0.00 C ATOM 768 CG PHE A 54 12.298 4.066 -16.117 1.00 0.00 C ATOM 769 CD1 PHE A 54 12.836 3.515 -14.966 1.00 0.00 C ATOM 770 CD2 PHE A 54 12.776 5.290 -16.557 1.00 0.00 C ATOM 771 CE1 PHE A 54 13.832 4.171 -14.266 1.00 0.00 C ATOM 772 CE2 PHE A 54 13.772 5.950 -15.862 1.00 0.00 C ATOM 773 CZ PHE A 54 14.300 5.390 -14.715 1.00 0.00 C ATOM 0 H PHE A 54 10.529 2.224 -14.785 1.00 0.00 H new ATOM 0 HA PHE A 54 9.705 4.567 -15.950 1.00 0.00 H new ATOM 0 HB2 PHE A 54 11.452 2.288 -16.913 1.00 0.00 H new ATOM 0 HB3 PHE A 54 11.204 3.712 -17.903 1.00 0.00 H new ATOM 0 HD1 PHE A 54 12.473 2.562 -14.611 1.00 0.00 H new ATOM 0 HD2 PHE A 54 12.366 5.733 -17.453 1.00 0.00 H new ATOM 0 HE1 PHE A 54 14.243 3.731 -13.370 1.00 0.00 H new ATOM 0 HE2 PHE A 54 14.137 6.903 -16.216 1.00 0.00 H new ATOM 0 HZ PHE A 54 15.078 5.905 -14.170 1.00 0.00 H new ATOM 783 N LYS A 55 7.935 4.215 -17.625 1.00 0.00 N ATOM 784 CA LYS A 55 6.871 4.050 -18.609 1.00 0.00 C ATOM 785 C LYS A 55 7.350 3.217 -19.793 1.00 0.00 C ATOM 786 O LYS A 55 8.311 3.581 -20.472 1.00 0.00 O ATOM 787 CB LYS A 55 6.383 5.416 -19.096 1.00 0.00 C ATOM 788 CG LYS A 55 5.034 5.367 -19.793 1.00 0.00 C ATOM 789 CD LYS A 55 4.727 6.672 -20.506 1.00 0.00 C ATOM 790 CE LYS A 55 3.311 6.684 -21.062 1.00 0.00 C ATOM 791 NZ LYS A 55 2.977 7.987 -21.701 1.00 0.00 N ATOM 0 H LYS A 55 7.986 5.146 -17.212 1.00 0.00 H new ATOM 0 HA LYS A 55 6.044 3.526 -18.130 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.318 6.094 -18.245 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.121 5.833 -19.781 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.025 4.548 -20.512 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.253 5.158 -19.062 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.854 7.505 -19.814 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.439 6.820 -21.318 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.201 5.883 -21.792 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.603 6.482 -20.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.004 7.955 -22.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.057 8.749 -20.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.636 8.168 -22.485 1.00 0.00 H new ATOM 805 N SER A 56 6.674 2.099 -20.037 1.00 0.00 N ATOM 806 CA SER A 56 7.033 1.214 -21.139 1.00 0.00 C ATOM 807 C SER A 56 6.049 1.361 -22.296 1.00 0.00 C ATOM 808 O SER A 56 4.887 1.711 -22.096 1.00 0.00 O ATOM 809 CB SER A 56 7.064 -0.240 -20.663 1.00 0.00 C ATOM 810 OG SER A 56 7.244 -1.129 -21.752 1.00 0.00 O ATOM 0 H SER A 56 5.875 1.785 -19.487 1.00 0.00 H new ATOM 0 HA SER A 56 8.026 1.495 -21.491 1.00 0.00 H new ATOM 0 HB2 SER A 56 7.872 -0.373 -19.943 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.134 -0.477 -20.146 1.00 0.00 H new ATOM 0 HG SER A 56 7.262 -2.051 -21.422 1.00 0.00 H new ATOM 816 N ALA A 57 6.526 1.090 -23.507 1.00 0.00 N ATOM 817 CA ALA A 57 5.689 1.190 -24.696 1.00 0.00 C ATOM 818 C ALA A 57 4.672 0.055 -24.749 1.00 0.00 C ATOM 819 O ALA A 57 4.951 -1.017 -25.285 1.00 0.00 O ATOM 820 CB ALA A 57 6.552 1.186 -25.950 1.00 0.00 C ATOM 0 H ALA A 57 7.487 0.800 -23.690 1.00 0.00 H new ATOM 0 HA ALA A 57 5.142 2.131 -24.647 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.914 1.261 -26.831 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.236 2.034 -25.924 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.125 0.260 -25.995 1.00 0.00 H new ATOM 826 N GLY A 58 3.491 0.298 -24.188 1.00 0.00 N ATOM 827 CA GLY A 58 2.451 -0.713 -24.182 1.00 0.00 C ATOM 828 C GLY A 58 1.506 -0.566 -23.006 1.00 0.00 C ATOM 829 O GLY A 58 1.494 -1.402 -22.102 1.00 0.00 O ATOM 0 H GLY A 58 3.237 1.177 -23.738 1.00 0.00 H new ATOM 0 HA2 GLY A 58 1.883 -0.651 -25.110 1.00 0.00 H new ATOM 0 HA3 GLY A 58 2.910 -1.701 -24.154 1.00 0.00 H new ATOM 833 N SER A 59 0.714 0.501 -23.015 1.00 0.00 N ATOM 834 CA SER A 59 -0.235 0.759 -21.938 1.00 0.00 C ATOM 835 C SER A 59 -1.604 0.173 -22.268 1.00 0.00 C ATOM 836 O SER A 59 -2.348 -0.237 -21.378 1.00 0.00 O ATOM 837 CB SER A 59 -0.358 2.263 -21.687 1.00 0.00 C ATOM 838 OG SER A 59 -0.865 2.931 -22.829 1.00 0.00 O ATOM 0 H SER A 59 0.710 1.201 -23.757 1.00 0.00 H new ATOM 0 HA SER A 59 0.139 0.277 -21.035 1.00 0.00 H new ATOM 0 HB2 SER A 59 -1.016 2.440 -20.836 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.618 2.672 -21.426 1.00 0.00 H new ATOM 0 HG SER A 59 -0.936 3.890 -22.642 1.00 0.00 H new ATOM 844 N GLY A 60 -1.930 0.137 -23.557 1.00 0.00 N ATOM 845 CA GLY A 60 -3.209 -0.400 -23.983 1.00 0.00 C ATOM 846 C GLY A 60 -4.086 0.646 -24.643 1.00 0.00 C ATOM 847 O GLY A 60 -3.634 1.738 -24.987 1.00 0.00 O ATOM 0 H GLY A 60 -1.331 0.470 -24.313 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -3.041 -1.221 -24.680 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -3.731 -0.815 -23.121 1.00 0.00 H new ATOM 851 N PRO A 61 -5.372 0.313 -24.829 1.00 0.00 N ATOM 852 CA PRO A 61 -6.341 1.218 -25.454 1.00 0.00 C ATOM 853 C PRO A 61 -6.677 2.412 -24.566 1.00 0.00 C ATOM 854 O PRO A 61 -6.100 2.579 -23.491 1.00 0.00 O ATOM 855 CB PRO A 61 -7.576 0.335 -25.651 1.00 0.00 C ATOM 856 CG PRO A 61 -7.453 -0.725 -24.612 1.00 0.00 C ATOM 857 CD PRO A 61 -5.979 -0.971 -24.443 1.00 0.00 C ATOM 0 HA PRO A 61 -5.957 1.650 -26.378 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -8.496 0.907 -25.526 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.601 -0.094 -26.653 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.905 -0.405 -23.673 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.968 -1.635 -24.920 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.732 -1.240 -23.416 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -5.632 -1.786 -25.078 1.00 0.00 H new ATOM 865 N SER A 62 -7.612 3.239 -25.022 1.00 0.00 N ATOM 866 CA SER A 62 -8.022 4.419 -24.270 1.00 0.00 C ATOM 867 C SER A 62 -9.428 4.856 -24.669 1.00 0.00 C ATOM 868 O SER A 62 -9.691 5.154 -25.834 1.00 0.00 O ATOM 869 CB SER A 62 -7.035 5.565 -24.500 1.00 0.00 C ATOM 870 OG SER A 62 -5.818 5.336 -23.811 1.00 0.00 O ATOM 0 H SER A 62 -8.100 3.114 -25.909 1.00 0.00 H new ATOM 0 HA SER A 62 -8.027 4.161 -23.211 1.00 0.00 H new ATOM 0 HB2 SER A 62 -6.838 5.671 -25.567 1.00 0.00 H new ATOM 0 HB3 SER A 62 -7.477 6.503 -24.163 1.00 0.00 H new ATOM 0 HG SER A 62 -5.793 4.410 -23.490 1.00 0.00 H new ATOM 876 N SER A 63 -10.329 4.891 -23.692 1.00 0.00 N ATOM 877 CA SER A 63 -11.710 5.288 -23.940 1.00 0.00 C ATOM 878 C SER A 63 -12.390 5.727 -22.647 1.00 0.00 C ATOM 879 O SER A 63 -11.865 5.519 -21.554 1.00 0.00 O ATOM 880 CB SER A 63 -12.489 4.133 -24.572 1.00 0.00 C ATOM 881 OG SER A 63 -12.778 3.128 -23.615 1.00 0.00 O ATOM 0 H SER A 63 -10.127 4.649 -22.722 1.00 0.00 H new ATOM 0 HA SER A 63 -11.701 6.132 -24.630 1.00 0.00 H new ATOM 0 HB2 SER A 63 -13.418 4.509 -25.001 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.910 3.705 -25.390 1.00 0.00 H new ATOM 0 HG SER A 63 -13.278 2.402 -24.044 1.00 0.00 H new ATOM 887 N GLY A 64 -13.564 6.338 -22.780 1.00 0.00 N ATOM 888 CA GLY A 64 -14.297 6.798 -21.616 1.00 0.00 C ATOM 889 C GLY A 64 -14.954 8.146 -21.840 1.00 0.00 C ATOM 890 O GLY A 64 -14.417 8.956 -22.593 1.00 0.00 O ATOM 0 H GLY A 64 -14.020 6.522 -23.674 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -15.060 6.064 -21.357 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -13.618 6.865 -20.766 1.00 0.00 H new TER 894 GLY A 64 HETATM 895 ZN ZN A 201 -4.983 -3.699 3.110 1.00 0.00 ZN HETATM 896 ZN ZN A 401 2.016 3.160 -4.552 1.00 0.00 ZN