USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=19 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 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 144:sc= 0.0216 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0406 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=-5.8e-05 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.178 K(o=-0.18,f=-2.2!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.598 K(o=-0.6,f=-2.8!) USER MOD Single : A 19 THR OG1 : rot 67:sc= 0.28 USER MOD Single : A 23 LYS NZ :NH3+ -112:sc= -1.42 (180deg=-3.41!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 133:sc= 0.532 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -1.95 K(o=-2,f=-5.4!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0.657 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -174:sc= -0.563 (180deg=-0.656) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 48:sc= 0.338 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 -36.408 -16.491 -13.148 1.00 0.00 N ATOM 2 CA GLY A 1 -36.399 -16.181 -14.565 1.00 0.00 C ATOM 3 C GLY A 1 -37.277 -17.119 -15.370 1.00 0.00 C ATOM 4 O GLY A 1 -37.427 -18.290 -15.022 1.00 0.00 O ATOM 0 H1 GLY A 1 -35.463 -16.319 -12.749 1.00 0.00 H new ATOM 0 H2 GLY A 1 -37.103 -15.887 -12.665 1.00 0.00 H new ATOM 0 H3 GLY A 1 -36.664 -17.490 -13.013 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -36.738 -15.156 -14.711 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -35.377 -16.235 -14.939 1.00 0.00 H new ATOM 8 N SER A 2 -37.860 -16.604 -16.447 1.00 0.00 N ATOM 9 CA SER A 2 -38.732 -17.403 -17.301 1.00 0.00 C ATOM 10 C SER A 2 -38.081 -18.739 -17.643 1.00 0.00 C ATOM 11 O SER A 2 -38.665 -19.801 -17.426 1.00 0.00 O ATOM 12 CB SER A 2 -39.063 -16.640 -18.585 1.00 0.00 C ATOM 13 OG SER A 2 -37.883 -16.188 -19.228 1.00 0.00 O ATOM 0 H SER A 2 -37.745 -15.637 -16.750 1.00 0.00 H new ATOM 0 HA SER A 2 -39.655 -17.598 -16.755 1.00 0.00 H new ATOM 0 HB2 SER A 2 -39.625 -17.285 -19.261 1.00 0.00 H new ATOM 0 HB3 SER A 2 -39.703 -15.789 -18.351 1.00 0.00 H new ATOM 0 HG SER A 2 -38.121 -15.705 -20.047 1.00 0.00 H new ATOM 19 N SER A 3 -36.866 -18.678 -18.180 1.00 0.00 N ATOM 20 CA SER A 3 -36.136 -19.883 -18.557 1.00 0.00 C ATOM 21 C SER A 3 -35.040 -20.193 -17.542 1.00 0.00 C ATOM 22 O SER A 3 -34.619 -19.324 -16.780 1.00 0.00 O ATOM 23 CB SER A 3 -35.525 -19.719 -19.950 1.00 0.00 C ATOM 24 OG SER A 3 -34.657 -18.600 -19.998 1.00 0.00 O ATOM 0 H SER A 3 -36.367 -17.808 -18.364 1.00 0.00 H new ATOM 0 HA SER A 3 -36.840 -20.715 -18.572 1.00 0.00 H new ATOM 0 HB2 SER A 3 -34.975 -20.621 -20.218 1.00 0.00 H new ATOM 0 HB3 SER A 3 -36.319 -19.599 -20.687 1.00 0.00 H new ATOM 0 HG SER A 3 -34.278 -18.518 -20.898 1.00 0.00 H new ATOM 30 N GLY A 4 -34.581 -21.442 -17.539 1.00 0.00 N ATOM 31 CA GLY A 4 -33.539 -21.846 -16.614 1.00 0.00 C ATOM 32 C GLY A 4 -32.369 -20.882 -16.601 1.00 0.00 C ATOM 33 O GLY A 4 -31.630 -20.779 -17.580 1.00 0.00 O ATOM 0 H GLY A 4 -34.912 -22.180 -18.160 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -33.957 -21.919 -15.610 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -33.183 -22.840 -16.884 1.00 0.00 H new ATOM 37 N SER A 5 -32.202 -20.173 -15.489 1.00 0.00 N ATOM 38 CA SER A 5 -31.117 -19.208 -15.354 1.00 0.00 C ATOM 39 C SER A 5 -31.075 -18.632 -13.942 1.00 0.00 C ATOM 40 O SER A 5 -32.100 -18.540 -13.267 1.00 0.00 O ATOM 41 CB SER A 5 -31.281 -18.079 -16.373 1.00 0.00 C ATOM 42 OG SER A 5 -30.324 -17.055 -16.159 1.00 0.00 O ATOM 0 H SER A 5 -32.804 -20.249 -14.669 1.00 0.00 H new ATOM 0 HA SER A 5 -30.177 -19.726 -15.544 1.00 0.00 H new ATOM 0 HB2 SER A 5 -31.173 -18.477 -17.382 1.00 0.00 H new ATOM 0 HB3 SER A 5 -32.286 -17.663 -16.301 1.00 0.00 H new ATOM 0 HG SER A 5 -30.449 -16.346 -16.824 1.00 0.00 H new ATOM 48 N SER A 6 -29.881 -18.245 -13.503 1.00 0.00 N ATOM 49 CA SER A 6 -29.703 -17.681 -12.170 1.00 0.00 C ATOM 50 C SER A 6 -29.929 -16.172 -12.184 1.00 0.00 C ATOM 51 O SER A 6 -28.984 -15.392 -12.293 1.00 0.00 O ATOM 52 CB SER A 6 -28.301 -17.993 -11.644 1.00 0.00 C ATOM 53 OG SER A 6 -28.214 -17.755 -10.250 1.00 0.00 O ATOM 0 H SER A 6 -29.023 -18.312 -14.051 1.00 0.00 H new ATOM 0 HA SER A 6 -30.441 -18.135 -11.509 1.00 0.00 H new ATOM 0 HB2 SER A 6 -28.054 -19.033 -11.854 1.00 0.00 H new ATOM 0 HB3 SER A 6 -27.568 -17.379 -12.167 1.00 0.00 H new ATOM 0 HG SER A 6 -27.309 -17.963 -9.938 1.00 0.00 H new ATOM 59 N GLY A 7 -31.191 -15.768 -12.072 1.00 0.00 N ATOM 60 CA GLY A 7 -31.520 -14.355 -12.074 1.00 0.00 C ATOM 61 C GLY A 7 -30.667 -13.562 -13.045 1.00 0.00 C ATOM 62 O GLY A 7 -30.331 -14.048 -14.124 1.00 0.00 O ATOM 0 H GLY A 7 -31.991 -16.394 -11.980 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -32.571 -14.230 -12.333 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -31.390 -13.953 -11.069 1.00 0.00 H new ATOM 66 N GLN A 8 -30.318 -12.339 -12.661 1.00 0.00 N ATOM 67 CA GLN A 8 -29.501 -11.477 -13.507 1.00 0.00 C ATOM 68 C GLN A 8 -28.303 -10.934 -12.735 1.00 0.00 C ATOM 69 O GLN A 8 -28.403 -10.563 -11.565 1.00 0.00 O ATOM 70 CB GLN A 8 -30.339 -10.319 -14.051 1.00 0.00 C ATOM 71 CG GLN A 8 -31.260 -10.719 -15.192 1.00 0.00 C ATOM 72 CD GLN A 8 -31.554 -9.569 -16.135 1.00 0.00 C ATOM 73 OE1 GLN A 8 -31.000 -8.478 -15.995 1.00 0.00 O ATOM 74 NE2 GLN A 8 -32.430 -9.807 -17.104 1.00 0.00 N ATOM 0 H GLN A 8 -30.588 -11.922 -11.770 1.00 0.00 H new ATOM 0 HA GLN A 8 -29.132 -12.073 -14.342 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -30.938 -9.902 -13.241 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -29.672 -9.528 -14.394 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -30.805 -11.536 -15.752 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -32.197 -11.097 -14.782 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -32.866 -10.726 -17.183 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -32.667 -9.071 -17.769 1.00 0.00 H new ATOM 83 N PRO A 9 -27.140 -10.886 -13.403 1.00 0.00 N ATOM 84 CA PRO A 9 -25.900 -10.390 -12.799 1.00 0.00 C ATOM 85 C PRO A 9 -25.935 -8.885 -12.556 1.00 0.00 C ATOM 86 O PRO A 9 -26.950 -8.232 -12.797 1.00 0.00 O ATOM 87 CB PRO A 9 -24.834 -10.739 -13.840 1.00 0.00 C ATOM 88 CG PRO A 9 -25.573 -10.802 -15.132 1.00 0.00 C ATOM 89 CD PRO A 9 -26.947 -11.312 -14.799 1.00 0.00 C ATOM 0 HA PRO A 9 -25.719 -10.832 -11.819 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -24.048 -9.985 -13.870 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -24.354 -11.691 -13.612 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -25.625 -9.819 -15.600 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -25.071 -11.465 -15.837 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -27.704 -10.886 -15.457 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -27.009 -12.395 -14.901 1.00 0.00 H new ATOM 97 N SER A 10 -24.821 -8.342 -12.077 1.00 0.00 N ATOM 98 CA SER A 10 -24.725 -6.913 -11.798 1.00 0.00 C ATOM 99 C SER A 10 -23.383 -6.357 -12.266 1.00 0.00 C ATOM 100 O SER A 10 -22.336 -6.986 -12.117 1.00 0.00 O ATOM 101 CB SER A 10 -24.906 -6.651 -10.302 1.00 0.00 C ATOM 102 OG SER A 10 -26.124 -7.202 -9.831 1.00 0.00 O ATOM 0 H SER A 10 -23.972 -8.869 -11.874 1.00 0.00 H new ATOM 0 HA SER A 10 -25.519 -6.406 -12.346 1.00 0.00 H new ATOM 0 HB2 SER A 10 -24.071 -7.083 -9.750 1.00 0.00 H new ATOM 0 HB3 SER A 10 -24.892 -5.578 -10.113 1.00 0.00 H new ATOM 0 HG SER A 10 -26.215 -7.022 -8.872 1.00 0.00 H new ATOM 108 N PRO A 11 -23.415 -5.148 -12.845 1.00 0.00 N ATOM 109 CA PRO A 11 -22.211 -4.479 -13.346 1.00 0.00 C ATOM 110 C PRO A 11 -21.290 -4.023 -12.220 1.00 0.00 C ATOM 111 O PRO A 11 -21.658 -4.024 -11.045 1.00 0.00 O ATOM 112 CB PRO A 11 -22.766 -3.271 -14.105 1.00 0.00 C ATOM 113 CG PRO A 11 -24.087 -3.001 -13.472 1.00 0.00 C ATOM 114 CD PRO A 11 -24.628 -4.341 -13.056 1.00 0.00 C ATOM 0 HA PRO A 11 -21.602 -5.143 -13.960 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -22.103 -2.410 -14.019 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -22.873 -3.486 -15.168 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -23.980 -2.339 -12.612 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -24.762 -2.508 -14.172 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -25.226 -4.269 -12.147 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -25.269 -4.772 -13.825 1.00 0.00 H new ATOM 122 N PRO A 12 -20.062 -3.624 -12.583 1.00 0.00 N ATOM 123 CA PRO A 12 -19.063 -3.157 -11.617 1.00 0.00 C ATOM 124 C PRO A 12 -19.429 -1.807 -11.010 1.00 0.00 C ATOM 125 O PRO A 12 -18.989 -0.762 -11.489 1.00 0.00 O ATOM 126 CB PRO A 12 -17.787 -3.039 -12.454 1.00 0.00 C ATOM 127 CG PRO A 12 -18.268 -2.826 -13.848 1.00 0.00 C ATOM 128 CD PRO A 12 -19.554 -3.596 -13.965 1.00 0.00 C ATOM 0 HA PRO A 12 -18.971 -3.834 -10.768 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.168 -2.207 -12.117 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.179 -3.940 -12.378 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -18.428 -1.767 -14.048 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.534 -3.180 -14.572 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -20.255 -3.107 -14.641 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -19.387 -4.601 -14.352 1.00 0.00 H new ATOM 136 N GLN A 13 -20.237 -1.837 -9.955 1.00 0.00 N ATOM 137 CA GLN A 13 -20.662 -0.614 -9.285 1.00 0.00 C ATOM 138 C GLN A 13 -19.477 0.088 -8.630 1.00 0.00 C ATOM 139 O GLN A 13 -18.975 1.088 -9.143 1.00 0.00 O ATOM 140 CB GLN A 13 -21.729 -0.928 -8.234 1.00 0.00 C ATOM 141 CG GLN A 13 -23.079 -1.296 -8.828 1.00 0.00 C ATOM 142 CD GLN A 13 -24.098 -1.672 -7.771 1.00 0.00 C ATOM 143 OE1 GLN A 13 -25.030 -0.916 -7.494 1.00 0.00 O ATOM 144 NE2 GLN A 13 -23.927 -2.846 -7.174 1.00 0.00 N ATOM 0 H GLN A 13 -20.610 -2.694 -9.546 1.00 0.00 H new ATOM 0 HA GLN A 13 -21.086 0.053 -10.035 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -21.380 -1.750 -7.609 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -21.852 -0.062 -7.583 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -23.457 -0.455 -9.409 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -22.953 -2.130 -9.519 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -23.141 -3.441 -7.435 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -24.582 -3.153 -6.455 1.00 0.00 H new ATOM 153 N ARG A 14 -19.036 -0.442 -7.494 1.00 0.00 N ATOM 154 CA ARG A 14 -17.910 0.135 -6.768 1.00 0.00 C ATOM 155 C ARG A 14 -16.939 -0.952 -6.318 1.00 0.00 C ATOM 156 O ARG A 14 -16.604 -1.071 -5.140 1.00 0.00 O ATOM 157 CB ARG A 14 -18.409 0.922 -5.555 1.00 0.00 C ATOM 158 CG ARG A 14 -17.316 1.709 -4.849 1.00 0.00 C ATOM 159 CD ARG A 14 -17.747 2.132 -3.454 1.00 0.00 C ATOM 160 NE ARG A 14 -18.025 0.984 -2.595 1.00 0.00 N ATOM 161 CZ ARG A 14 -18.732 1.060 -1.472 1.00 0.00 C ATOM 162 NH1 ARG A 14 -19.229 2.223 -1.075 1.00 0.00 N ATOM 163 NH2 ARG A 14 -18.942 -0.029 -0.745 1.00 0.00 N ATOM 0 H ARG A 14 -19.441 -1.270 -7.056 1.00 0.00 H new ATOM 0 HA ARG A 14 -17.384 0.812 -7.441 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -19.191 1.610 -5.875 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -18.863 0.231 -4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -16.413 1.102 -4.784 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -17.064 2.592 -5.437 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -16.965 2.742 -3.002 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -18.638 2.757 -3.524 1.00 0.00 H new ATOM 0 HE ARG A 14 -17.656 0.074 -2.872 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -19.069 3.063 -1.632 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -19.771 2.278 -0.213 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -18.561 -0.925 -1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -19.485 0.030 0.117 1.00 0.00 H new ATOM 177 N PRO A 15 -16.475 -1.766 -7.278 1.00 0.00 N ATOM 178 CA PRO A 15 -15.536 -2.858 -7.005 1.00 0.00 C ATOM 179 C PRO A 15 -14.148 -2.349 -6.631 1.00 0.00 C ATOM 180 O PRO A 15 -13.367 -1.955 -7.496 1.00 0.00 O ATOM 181 CB PRO A 15 -15.485 -3.622 -8.331 1.00 0.00 C ATOM 182 CG PRO A 15 -15.852 -2.614 -9.364 1.00 0.00 C ATOM 183 CD PRO A 15 -16.832 -1.683 -8.705 1.00 0.00 C ATOM 0 HA PRO A 15 -15.854 -3.466 -6.158 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.492 -4.032 -8.514 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -16.181 -4.461 -8.332 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.972 -2.072 -9.711 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -16.296 -3.093 -10.237 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -16.737 -0.666 -9.084 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -17.862 -1.994 -8.880 1.00 0.00 H new ATOM 191 N ASN A 16 -13.848 -2.360 -5.336 1.00 0.00 N ATOM 192 CA ASN A 16 -12.554 -1.899 -4.848 1.00 0.00 C ATOM 193 C ASN A 16 -12.059 -2.779 -3.704 1.00 0.00 C ATOM 194 O ASN A 16 -12.620 -2.762 -2.608 1.00 0.00 O ATOM 195 CB ASN A 16 -12.649 -0.444 -4.383 1.00 0.00 C ATOM 196 CG ASN A 16 -13.059 0.494 -5.501 1.00 0.00 C ATOM 197 OD1 ASN A 16 -14.195 0.967 -5.545 1.00 0.00 O ATOM 198 ND2 ASN A 16 -12.134 0.768 -6.413 1.00 0.00 N ATOM 0 H ASN A 16 -14.483 -2.683 -4.606 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.840 -1.965 -5.669 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -13.370 -0.372 -3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.685 -0.129 -3.983 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.352 1.393 -7.189 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.205 0.354 -6.338 1.00 0.00 H new ATOM 205 N ARG A 17 -11.006 -3.545 -3.966 1.00 0.00 N ATOM 206 CA ARG A 17 -10.436 -4.432 -2.959 1.00 0.00 C ATOM 207 C ARG A 17 -8.946 -4.161 -2.777 1.00 0.00 C ATOM 208 O ARG A 17 -8.178 -4.177 -3.739 1.00 0.00 O ATOM 209 CB ARG A 17 -10.655 -5.894 -3.354 1.00 0.00 C ATOM 210 CG ARG A 17 -12.119 -6.300 -3.400 1.00 0.00 C ATOM 211 CD ARG A 17 -12.305 -7.758 -3.011 1.00 0.00 C ATOM 212 NE ARG A 17 -13.712 -8.148 -3.009 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.189 -9.177 -2.316 1.00 0.00 C ATOM 214 NH1 ARG A 17 -13.374 -9.915 -1.574 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.482 -9.470 -2.365 1.00 0.00 N ATOM 0 H ARG A 17 -10.530 -3.570 -4.868 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.941 -4.239 -2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.208 -6.068 -4.333 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.131 -6.535 -2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.695 -5.666 -2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.512 -6.137 -4.404 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.754 -8.392 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.881 -7.926 -2.021 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.365 -7.601 -3.570 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.379 -9.693 -1.534 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.742 -10.704 -1.043 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -16.112 -8.905 -2.935 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.846 -10.260 -1.833 1.00 0.00 H new ATOM 229 N CYS A 18 -8.543 -3.911 -1.535 1.00 0.00 N ATOM 230 CA CYS A 18 -7.145 -3.635 -1.225 1.00 0.00 C ATOM 231 C CYS A 18 -6.221 -4.573 -1.998 1.00 0.00 C ATOM 232 O CYS A 18 -6.584 -5.710 -2.302 1.00 0.00 O ATOM 233 CB CYS A 18 -6.896 -3.780 0.277 1.00 0.00 C ATOM 234 SG CYS A 18 -5.278 -3.148 0.827 1.00 0.00 S ATOM 0 H CYS A 18 -9.165 -3.894 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.927 -2.610 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.683 -3.253 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.974 -4.833 0.547 1.00 0.00 H new ATOM 239 N THR A 19 -5.024 -4.088 -2.312 1.00 0.00 N ATOM 240 CA THR A 19 -4.048 -4.881 -3.049 1.00 0.00 C ATOM 241 C THR A 19 -3.087 -5.589 -2.102 1.00 0.00 C ATOM 242 O THR A 19 -2.166 -6.280 -2.538 1.00 0.00 O ATOM 243 CB THR A 19 -3.238 -4.008 -4.027 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.125 -3.246 -4.853 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.337 -4.867 -4.900 1.00 0.00 C ATOM 0 H THR A 19 -4.707 -3.150 -2.067 1.00 0.00 H new ATOM 0 HA THR A 19 -4.608 -5.624 -3.616 1.00 0.00 H new ATOM 0 HB THR A 19 -2.614 -3.331 -3.444 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.599 -2.588 -4.303 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.775 -4.229 -5.582 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.643 -5.424 -4.270 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.946 -5.565 -5.475 1.00 0.00 H new ATOM 253 N VAL A 20 -3.307 -5.413 -0.803 1.00 0.00 N ATOM 254 CA VAL A 20 -2.460 -6.038 0.207 1.00 0.00 C ATOM 255 C VAL A 20 -3.225 -7.104 0.983 1.00 0.00 C ATOM 256 O VAL A 20 -2.737 -8.217 1.176 1.00 0.00 O ATOM 257 CB VAL A 20 -1.906 -4.996 1.197 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.222 -5.683 2.368 1.00 0.00 C ATOM 259 CG2 VAL A 20 -0.949 -4.047 0.492 1.00 0.00 C ATOM 0 H VAL A 20 -4.064 -4.843 -0.425 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.629 -6.505 -0.321 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.740 -4.412 1.586 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.837 -4.931 3.057 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.940 -6.317 2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.398 -6.294 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.567 -3.318 1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.118 -4.614 0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.475 -3.529 -0.309 1.00 0.00 H new ATOM 269 N CYS A 21 -4.429 -6.755 1.426 1.00 0.00 N ATOM 270 CA CYS A 21 -5.263 -7.681 2.182 1.00 0.00 C ATOM 271 C CYS A 21 -6.642 -7.818 1.542 1.00 0.00 C ATOM 272 O CYS A 21 -7.482 -8.585 2.011 1.00 0.00 O ATOM 273 CB CYS A 21 -5.406 -7.208 3.629 1.00 0.00 C ATOM 274 SG CYS A 21 -6.292 -5.626 3.810 1.00 0.00 S ATOM 0 H CYS A 21 -4.848 -5.838 1.274 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.778 -8.657 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.931 -7.974 4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.413 -7.108 4.067 1.00 0.00 H new ATOM 279 N ARG A 22 -6.866 -7.067 0.468 1.00 0.00 N ATOM 280 CA ARG A 22 -8.142 -7.103 -0.236 1.00 0.00 C ATOM 281 C ARG A 22 -9.306 -6.967 0.741 1.00 0.00 C ATOM 282 O ARG A 22 -10.216 -7.797 0.759 1.00 0.00 O ATOM 283 CB ARG A 22 -8.276 -8.405 -1.028 1.00 0.00 C ATOM 284 CG ARG A 22 -7.029 -8.769 -1.818 1.00 0.00 C ATOM 285 CD ARG A 22 -5.921 -9.276 -0.908 1.00 0.00 C ATOM 286 NE ARG A 22 -4.981 -10.138 -1.619 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.164 -11.442 -1.790 1.00 0.00 C ATOM 288 NH1 ARG A 22 -6.247 -12.032 -1.304 1.00 0.00 N ATOM 289 NH2 ARG A 22 -4.262 -12.159 -2.449 1.00 0.00 N ATOM 0 H ARG A 22 -6.181 -6.427 0.067 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.170 -6.261 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.509 -9.217 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.118 -8.318 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.274 -9.534 -2.555 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.678 -7.896 -2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.385 -8.428 -0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.359 -9.826 -0.075 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.137 -9.715 -2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.942 -11.484 -0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.385 -13.034 -1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.428 -11.708 -2.824 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.403 -13.161 -2.580 1.00 0.00 H new ATOM 303 N LYS A 23 -9.271 -5.916 1.552 1.00 0.00 N ATOM 304 CA LYS A 23 -10.322 -5.669 2.532 1.00 0.00 C ATOM 305 C LYS A 23 -11.473 -4.885 1.910 1.00 0.00 C ATOM 306 O LYS A 23 -12.049 -4.001 2.545 1.00 0.00 O ATOM 307 CB LYS A 23 -9.760 -4.905 3.732 1.00 0.00 C ATOM 308 CG LYS A 23 -9.408 -3.460 3.422 1.00 0.00 C ATOM 309 CD LYS A 23 -9.602 -2.566 4.635 1.00 0.00 C ATOM 310 CE LYS A 23 -11.077 -2.379 4.959 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.569 -3.407 5.917 1.00 0.00 N ATOM 0 H LYS A 23 -8.525 -5.220 1.550 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.703 -6.633 2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.491 -4.927 4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.869 -5.418 4.094 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.372 -3.401 3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.029 -3.101 2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.092 -3.001 5.494 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.143 -1.595 4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.233 -1.386 5.380 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.660 -2.431 4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.240 -4.038 5.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.765 -3.963 6.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.046 -2.939 6.714 1.00 0.00 H new ATOM 325 N ARG A 24 -11.803 -5.215 0.665 1.00 0.00 N ATOM 326 CA ARG A 24 -12.886 -4.541 -0.042 1.00 0.00 C ATOM 327 C ARG A 24 -13.021 -3.094 0.423 1.00 0.00 C ATOM 328 O ARG A 24 -14.108 -2.649 0.794 1.00 0.00 O ATOM 329 CB ARG A 24 -14.205 -5.283 0.175 1.00 0.00 C ATOM 330 CG ARG A 24 -14.428 -5.722 1.613 1.00 0.00 C ATOM 331 CD ARG A 24 -13.799 -7.080 1.885 1.00 0.00 C ATOM 332 NE ARG A 24 -14.300 -7.678 3.120 1.00 0.00 N ATOM 333 CZ ARG A 24 -13.622 -8.573 3.830 1.00 0.00 C ATOM 334 NH1 ARG A 24 -12.423 -8.972 3.430 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.145 -9.072 4.943 1.00 0.00 N ATOM 0 H ARG A 24 -11.336 -5.944 0.126 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.648 -4.542 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.029 -4.639 -0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.229 -6.160 -0.472 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.004 -4.981 2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.497 -5.767 1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.005 -7.749 1.049 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.716 -6.972 1.948 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.220 -7.393 3.455 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.018 -8.592 2.575 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.905 -9.659 3.978 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.068 -8.768 5.254 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.624 -9.759 5.488 1.00 0.00 H new ATOM 349 N VAL A 25 -11.910 -2.364 0.402 1.00 0.00 N ATOM 350 CA VAL A 25 -11.905 -0.968 0.821 1.00 0.00 C ATOM 351 C VAL A 25 -12.966 -0.166 0.075 1.00 0.00 C ATOM 352 O VAL A 25 -12.956 -0.095 -1.153 1.00 0.00 O ATOM 353 CB VAL A 25 -10.528 -0.317 0.588 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.460 -1.016 1.416 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.170 -0.343 -0.890 1.00 0.00 C ATOM 0 H VAL A 25 -11.002 -2.717 0.099 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.129 -0.957 1.888 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.579 0.724 0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.494 -0.543 1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.712 -0.940 2.474 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.407 -2.066 1.130 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.195 0.121 -1.036 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.137 -1.375 -1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.922 0.207 -1.456 1.00 0.00 H new ATOM 365 N GLY A 26 -13.881 0.438 0.827 1.00 0.00 N ATOM 366 CA GLY A 26 -14.937 1.227 0.220 1.00 0.00 C ATOM 367 C GLY A 26 -14.521 2.665 -0.019 1.00 0.00 C ATOM 368 O GLY A 26 -13.408 2.929 -0.477 1.00 0.00 O ATOM 0 H GLY A 26 -13.910 0.395 1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.226 0.773 -0.728 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.816 1.208 0.864 1.00 0.00 H new ATOM 372 N LEU A 27 -15.416 3.597 0.288 1.00 0.00 N ATOM 373 CA LEU A 27 -15.136 5.017 0.102 1.00 0.00 C ATOM 374 C LEU A 27 -13.787 5.390 0.708 1.00 0.00 C ATOM 375 O LEU A 27 -12.940 5.989 0.043 1.00 0.00 O ATOM 376 CB LEU A 27 -16.244 5.862 0.735 1.00 0.00 C ATOM 377 CG LEU A 27 -17.551 5.954 -0.053 1.00 0.00 C ATOM 378 CD1 LEU A 27 -18.667 6.495 0.827 1.00 0.00 C ATOM 379 CD2 LEU A 27 -17.370 6.828 -1.285 1.00 0.00 C ATOM 0 H LEU A 27 -16.341 3.396 0.667 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.100 5.218 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.466 5.454 1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -15.862 6.872 0.886 1.00 0.00 H new ATOM 0 HG LEU A 27 -17.827 4.952 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -19.590 6.554 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -18.813 5.831 1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -18.399 7.489 1.185 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.310 6.882 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.070 7.830 -0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -16.600 6.398 -1.926 1.00 0.00 H new ATOM 391 N THR A 28 -13.592 5.031 1.973 1.00 0.00 N ATOM 392 CA THR A 28 -12.346 5.327 2.668 1.00 0.00 C ATOM 393 C THR A 28 -11.144 4.811 1.885 1.00 0.00 C ATOM 394 O THR A 28 -10.074 5.418 1.900 1.00 0.00 O ATOM 395 CB THR A 28 -12.329 4.710 4.079 1.00 0.00 C ATOM 396 OG1 THR A 28 -12.550 3.298 3.999 1.00 0.00 O ATOM 397 CG2 THR A 28 -13.393 5.346 4.960 1.00 0.00 C ATOM 0 H THR A 28 -14.282 4.535 2.537 1.00 0.00 H new ATOM 0 HA THR A 28 -12.282 6.412 2.754 1.00 0.00 H new ATOM 0 HB THR A 28 -11.352 4.899 4.523 1.00 0.00 H new ATOM 0 HG1 THR A 28 -12.536 2.913 4.900 1.00 0.00 H new ATOM 0 HG21 THR A 28 -13.362 4.894 5.952 1.00 0.00 H new ATOM 0 HG22 THR A 28 -13.205 6.416 5.043 1.00 0.00 H new ATOM 0 HG23 THR A 28 -14.376 5.184 4.518 1.00 0.00 H new ATOM 405 N GLY A 29 -11.328 3.686 1.201 1.00 0.00 N ATOM 406 CA GLY A 29 -10.249 3.107 0.421 1.00 0.00 C ATOM 407 C GLY A 29 -9.425 4.157 -0.297 1.00 0.00 C ATOM 408 O GLY A 29 -9.971 5.052 -0.942 1.00 0.00 O ATOM 0 H GLY A 29 -12.205 3.165 1.173 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.601 2.527 1.078 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.665 2.413 -0.310 1.00 0.00 H new ATOM 412 N PHE A 30 -8.105 4.050 -0.184 1.00 0.00 N ATOM 413 CA PHE A 30 -7.203 4.999 -0.825 1.00 0.00 C ATOM 414 C PHE A 30 -6.604 4.406 -2.097 1.00 0.00 C ATOM 415 O PHE A 30 -6.443 3.191 -2.212 1.00 0.00 O ATOM 416 CB PHE A 30 -6.085 5.404 0.138 1.00 0.00 C ATOM 417 CG PHE A 30 -6.531 6.364 1.204 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.396 5.954 2.206 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.084 7.675 1.205 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.808 6.835 3.187 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.492 8.561 2.184 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.355 8.140 3.177 1.00 0.00 C ATOM 0 H PHE A 30 -7.636 3.315 0.346 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.779 5.884 -1.094 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.682 4.509 0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.273 5.857 -0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.752 4.934 2.220 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.408 8.009 0.431 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.484 6.504 3.961 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.137 9.581 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.675 8.830 3.944 1.00 0.00 H new ATOM 432 N MET A 31 -6.276 5.273 -3.050 1.00 0.00 N ATOM 433 CA MET A 31 -5.694 4.835 -4.313 1.00 0.00 C ATOM 434 C MET A 31 -4.297 5.417 -4.498 1.00 0.00 C ATOM 435 O MET A 31 -4.142 6.582 -4.866 1.00 0.00 O ATOM 436 CB MET A 31 -6.591 5.248 -5.482 1.00 0.00 C ATOM 437 CG MET A 31 -6.251 4.545 -6.786 1.00 0.00 C ATOM 438 SD MET A 31 -7.664 4.429 -7.901 1.00 0.00 S ATOM 439 CE MET A 31 -7.229 2.973 -8.849 1.00 0.00 C ATOM 0 H MET A 31 -6.403 6.282 -2.971 1.00 0.00 H new ATOM 0 HA MET A 31 -5.615 3.748 -4.291 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.629 5.037 -5.225 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.511 6.325 -5.628 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.443 5.082 -7.284 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.881 3.543 -6.569 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.008 2.771 -9.584 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.282 3.142 -9.362 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.131 2.119 -8.179 1.00 0.00 H new ATOM 449 N CYS A 32 -3.281 4.599 -4.241 1.00 0.00 N ATOM 450 CA CYS A 32 -1.896 5.033 -4.378 1.00 0.00 C ATOM 451 C CYS A 32 -1.668 5.704 -5.729 1.00 0.00 C ATOM 452 O CYS A 32 -2.549 5.710 -6.589 1.00 0.00 O ATOM 453 CB CYS A 32 -0.949 3.841 -4.222 1.00 0.00 C ATOM 454 SG CYS A 32 0.742 4.296 -3.720 1.00 0.00 S ATOM 0 H CYS A 32 -3.391 3.632 -3.937 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.689 5.759 -3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.364 3.155 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.903 3.301 -5.168 1.00 0.00 H new ATOM 459 N ARG A 33 -0.479 6.270 -5.909 1.00 0.00 N ATOM 460 CA ARG A 33 -0.134 6.945 -7.155 1.00 0.00 C ATOM 461 C ARG A 33 0.229 5.935 -8.239 1.00 0.00 C ATOM 462 O ARG A 33 -0.082 6.130 -9.414 1.00 0.00 O ATOM 463 CB ARG A 33 1.031 7.910 -6.931 1.00 0.00 C ATOM 464 CG ARG A 33 2.286 7.237 -6.399 1.00 0.00 C ATOM 465 CD ARG A 33 3.524 8.081 -6.659 1.00 0.00 C ATOM 466 NE ARG A 33 4.737 7.443 -6.155 1.00 0.00 N ATOM 467 CZ ARG A 33 5.943 7.997 -6.227 1.00 0.00 C ATOM 468 NH1 ARG A 33 6.095 9.193 -6.778 1.00 0.00 N ATOM 469 NH2 ARG A 33 6.999 7.354 -5.746 1.00 0.00 N ATOM 0 H ARG A 33 0.262 6.275 -5.208 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.006 7.509 -7.486 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.266 8.407 -7.872 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.720 8.685 -6.231 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.181 7.064 -5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.404 6.261 -6.870 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.625 8.256 -7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.404 9.056 -6.186 1.00 0.00 H new ATOM 0 HE ARG A 33 4.654 6.522 -5.724 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.285 9.691 -7.148 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.022 9.616 -6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.886 6.434 -5.321 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.924 7.780 -5.802 1.00 0.00 H new ATOM 483 N CYS A 34 0.891 4.855 -7.836 1.00 0.00 N ATOM 484 CA CYS A 34 1.298 3.814 -8.771 1.00 0.00 C ATOM 485 C CYS A 34 0.114 3.344 -9.612 1.00 0.00 C ATOM 486 O CYS A 34 0.277 2.941 -10.763 1.00 0.00 O ATOM 487 CB CYS A 34 1.903 2.629 -8.016 1.00 0.00 C ATOM 488 SG CYS A 34 0.942 2.106 -6.560 1.00 0.00 S ATOM 0 H CYS A 34 1.157 4.679 -6.867 1.00 0.00 H new ATOM 0 HA CYS A 34 2.051 4.234 -9.438 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.995 1.785 -8.700 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.912 2.892 -7.697 1.00 0.00 H new ATOM 493 N GLY A 35 -1.079 3.399 -9.027 1.00 0.00 N ATOM 494 CA GLY A 35 -2.273 2.977 -9.736 1.00 0.00 C ATOM 495 C GLY A 35 -2.939 1.780 -9.087 1.00 0.00 C ATOM 496 O GLY A 35 -3.445 0.893 -9.775 1.00 0.00 O ATOM 0 H GLY A 35 -1.240 3.728 -8.075 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.980 3.805 -9.776 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.013 2.730 -10.765 1.00 0.00 H new ATOM 500 N THR A 36 -2.940 1.753 -7.758 1.00 0.00 N ATOM 501 CA THR A 36 -3.546 0.655 -7.016 1.00 0.00 C ATOM 502 C THR A 36 -4.381 1.174 -5.851 1.00 0.00 C ATOM 503 O THR A 36 -4.280 2.341 -5.471 1.00 0.00 O ATOM 504 CB THR A 36 -2.479 -0.315 -6.476 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.360 0.421 -5.968 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.013 -1.269 -7.565 1.00 0.00 C ATOM 0 H THR A 36 -2.527 2.480 -7.173 1.00 0.00 H new ATOM 0 HA THR A 36 -4.192 0.121 -7.713 1.00 0.00 H new ATOM 0 HB THR A 36 -2.925 -0.899 -5.671 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.114 0.075 -5.085 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.260 -1.944 -7.159 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.862 -1.849 -7.929 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.583 -0.699 -8.389 1.00 0.00 H new ATOM 514 N THR A 37 -5.208 0.300 -5.286 1.00 0.00 N ATOM 515 CA THR A 37 -6.062 0.670 -4.164 1.00 0.00 C ATOM 516 C THR A 37 -5.660 -0.077 -2.897 1.00 0.00 C ATOM 517 O THR A 37 -5.516 -1.300 -2.905 1.00 0.00 O ATOM 518 CB THR A 37 -7.544 0.382 -4.467 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.888 0.894 -5.760 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.444 1.009 -3.413 1.00 0.00 C ATOM 0 H THR A 37 -5.305 -0.670 -5.587 1.00 0.00 H new ATOM 0 HA THR A 37 -5.932 1.741 -4.008 1.00 0.00 H new ATOM 0 HB THR A 37 -7.692 -0.698 -4.452 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.832 0.705 -5.946 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.486 0.792 -3.648 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.200 0.597 -2.434 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.292 2.088 -3.400 1.00 0.00 H new ATOM 528 N PHE A 38 -5.480 0.665 -1.810 1.00 0.00 N ATOM 529 CA PHE A 38 -5.094 0.073 -0.535 1.00 0.00 C ATOM 530 C PHE A 38 -6.004 0.560 0.589 1.00 0.00 C ATOM 531 O PHE A 38 -6.851 1.430 0.385 1.00 0.00 O ATOM 532 CB PHE A 38 -3.638 0.413 -0.210 1.00 0.00 C ATOM 533 CG PHE A 38 -2.670 -0.020 -1.274 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.243 -1.337 -1.346 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.187 0.889 -2.202 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.351 -1.737 -2.324 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.296 0.494 -3.182 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.878 -0.821 -3.243 1.00 0.00 C ATOM 0 H PHE A 38 -5.595 1.678 -1.787 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.197 -1.009 -0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.548 1.490 -0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.365 -0.060 0.733 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.611 -2.058 -0.631 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.511 1.918 -2.159 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.024 -2.765 -2.369 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.927 1.213 -3.899 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.182 -1.132 -4.008 1.00 0.00 H new ATOM 548 N CYS A 39 -5.824 -0.009 1.776 1.00 0.00 N ATOM 549 CA CYS A 39 -6.628 0.365 2.934 1.00 0.00 C ATOM 550 C CYS A 39 -5.902 1.399 3.789 1.00 0.00 C ATOM 551 O CYS A 39 -4.674 1.471 3.787 1.00 0.00 O ATOM 552 CB CYS A 39 -6.954 -0.871 3.775 1.00 0.00 C ATOM 553 SG CYS A 39 -5.490 -1.814 4.309 1.00 0.00 S ATOM 0 H CYS A 39 -5.128 -0.731 1.962 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.557 0.806 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.514 -0.560 4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.606 -1.528 3.199 1.00 0.00 H new ATOM 558 N GLY A 40 -6.672 2.198 4.522 1.00 0.00 N ATOM 559 CA GLY A 40 -6.085 3.218 5.373 1.00 0.00 C ATOM 560 C GLY A 40 -4.849 2.726 6.099 1.00 0.00 C ATOM 561 O GLY A 40 -3.990 3.519 6.483 1.00 0.00 O ATOM 0 H GLY A 40 -7.691 2.157 4.542 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.826 4.087 4.768 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.824 3.548 6.103 1.00 0.00 H new ATOM 565 N SER A 41 -4.759 1.413 6.289 1.00 0.00 N ATOM 566 CA SER A 41 -3.621 0.817 6.979 1.00 0.00 C ATOM 567 C SER A 41 -2.483 0.532 6.004 1.00 0.00 C ATOM 568 O SER A 41 -1.308 0.661 6.349 1.00 0.00 O ATOM 569 CB SER A 41 -4.043 -0.476 7.680 1.00 0.00 C ATOM 570 OG SER A 41 -3.018 -0.950 8.536 1.00 0.00 O ATOM 0 H SER A 41 -5.460 0.742 5.975 1.00 0.00 H new ATOM 0 HA SER A 41 -3.267 1.528 7.726 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.951 -0.301 8.257 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.280 -1.236 6.936 1.00 0.00 H new ATOM 0 HG SER A 41 -3.313 -1.776 8.973 1.00 0.00 H new ATOM 576 N HIS A 42 -2.840 0.144 4.784 1.00 0.00 N ATOM 577 CA HIS A 42 -1.850 -0.159 3.757 1.00 0.00 C ATOM 578 C HIS A 42 -1.853 0.908 2.667 1.00 0.00 C ATOM 579 O HIS A 42 -1.437 0.656 1.537 1.00 0.00 O ATOM 580 CB HIS A 42 -2.124 -1.532 3.143 1.00 0.00 C ATOM 581 CG HIS A 42 -2.243 -2.629 4.157 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.985 -3.771 3.946 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.706 -2.753 5.393 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.902 -4.550 5.010 1.00 0.00 C ATOM 585 NE2 HIS A 42 -2.131 -3.956 5.903 1.00 0.00 N ATOM 0 H HIS A 42 -3.808 0.032 4.482 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.867 -0.170 4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.045 -1.484 2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.321 -1.777 2.448 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.063 -2.039 5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.383 -5.510 5.129 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.890 -4.329 6.821 1.00 0.00 H new ATOM 593 N ARG A 43 -2.326 2.101 3.015 1.00 0.00 N ATOM 594 CA ARG A 43 -2.385 3.205 2.065 1.00 0.00 C ATOM 595 C ARG A 43 -0.984 3.706 1.726 1.00 0.00 C ATOM 596 O ARG A 43 -0.725 4.143 0.604 1.00 0.00 O ATOM 597 CB ARG A 43 -3.224 4.351 2.635 1.00 0.00 C ATOM 598 CG ARG A 43 -2.560 5.072 3.797 1.00 0.00 C ATOM 599 CD ARG A 43 -3.291 6.360 4.144 1.00 0.00 C ATOM 600 NE ARG A 43 -2.564 7.153 5.131 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.082 8.205 5.755 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.325 8.587 5.496 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.357 8.876 6.641 1.00 0.00 N ATOM 0 H ARG A 43 -2.673 2.327 3.947 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.853 2.840 1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.429 5.070 1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.186 3.957 2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.539 4.418 4.669 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.524 5.297 3.543 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.434 6.950 3.239 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.282 6.122 4.530 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.606 6.884 5.354 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.885 8.073 4.816 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.721 9.395 5.976 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.401 8.584 6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.756 9.684 7.120 1.00 0.00 H new ATOM 617 N TYR A 44 -0.086 3.640 2.702 1.00 0.00 N ATOM 618 CA TYR A 44 1.288 4.090 2.508 1.00 0.00 C ATOM 619 C TYR A 44 2.001 3.228 1.470 1.00 0.00 C ATOM 620 O TYR A 44 1.710 2.044 1.303 1.00 0.00 O ATOM 621 CB TYR A 44 2.052 4.050 3.832 1.00 0.00 C ATOM 622 CG TYR A 44 1.515 5.010 4.870 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.907 6.343 4.881 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.615 4.584 5.839 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.420 7.223 5.827 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.121 5.458 6.789 1.00 0.00 C ATOM 627 CZ TYR A 44 0.527 6.776 6.779 1.00 0.00 C ATOM 628 OH TYR A 44 0.039 7.650 7.723 1.00 0.00 O ATOM 0 H TYR A 44 -0.284 3.279 3.635 1.00 0.00 H new ATOM 0 HA TYR A 44 1.260 5.117 2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.015 3.037 4.233 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.101 4.281 3.644 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.605 6.697 4.137 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.296 3.552 5.850 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.736 8.256 5.822 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.579 5.111 7.535 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.579 7.177 8.318 1.00 0.00 H new ATOM 638 N PRO A 45 2.960 3.837 0.756 1.00 0.00 N ATOM 639 CA PRO A 45 3.737 3.145 -0.277 1.00 0.00 C ATOM 640 C PRO A 45 4.693 2.113 0.311 1.00 0.00 C ATOM 641 O PRO A 45 4.778 0.986 -0.175 1.00 0.00 O ATOM 642 CB PRO A 45 4.518 4.276 -0.950 1.00 0.00 C ATOM 643 CG PRO A 45 4.623 5.336 0.092 1.00 0.00 C ATOM 644 CD PRO A 45 3.359 5.246 0.902 1.00 0.00 C ATOM 0 HA PRO A 45 3.099 2.584 -0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.503 3.939 -1.273 1.00 0.00 H new ATOM 0 HB3 PRO A 45 4.000 4.642 -1.836 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.501 5.181 0.720 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.726 6.321 -0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.531 5.509 1.946 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.591 5.922 0.525 1.00 0.00 H new ATOM 652 N GLU A 46 5.411 2.507 1.358 1.00 0.00 N ATOM 653 CA GLU A 46 6.361 1.614 2.011 1.00 0.00 C ATOM 654 C GLU A 46 5.684 0.314 2.436 1.00 0.00 C ATOM 655 O GLU A 46 6.246 -0.770 2.286 1.00 0.00 O ATOM 656 CB GLU A 46 6.984 2.299 3.229 1.00 0.00 C ATOM 657 CG GLU A 46 5.989 2.590 4.339 1.00 0.00 C ATOM 658 CD GLU A 46 6.528 3.568 5.365 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.719 3.458 5.722 1.00 0.00 O ATOM 660 OE2 GLU A 46 5.758 4.445 5.810 1.00 0.00 O ATOM 0 H GLU A 46 5.353 3.438 1.772 1.00 0.00 H new ATOM 0 HA GLU A 46 7.147 1.376 1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.780 1.667 3.623 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.446 3.234 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.074 2.992 3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.723 1.657 4.837 1.00 0.00 H new ATOM 667 N VAL A 47 4.471 0.432 2.968 1.00 0.00 N ATOM 668 CA VAL A 47 3.716 -0.732 3.415 1.00 0.00 C ATOM 669 C VAL A 47 3.612 -1.777 2.310 1.00 0.00 C ATOM 670 O VAL A 47 3.805 -2.970 2.548 1.00 0.00 O ATOM 671 CB VAL A 47 2.297 -0.340 3.870 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.481 -1.579 4.202 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.363 0.602 5.063 1.00 0.00 C ATOM 0 H VAL A 47 3.991 1.322 3.100 1.00 0.00 H new ATOM 0 HA VAL A 47 4.258 -1.154 4.261 1.00 0.00 H new ATOM 0 HB VAL A 47 1.802 0.182 3.051 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.482 -1.282 4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.406 -2.213 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.969 -2.132 5.005 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.352 0.869 5.372 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.876 0.108 5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.908 1.504 4.785 1.00 0.00 H new ATOM 683 N HIS A 48 3.307 -1.321 1.099 1.00 0.00 N ATOM 684 CA HIS A 48 3.179 -2.217 -0.045 1.00 0.00 C ATOM 685 C HIS A 48 4.327 -2.011 -1.028 1.00 0.00 C ATOM 686 O HIS A 48 4.141 -2.094 -2.241 1.00 0.00 O ATOM 687 CB HIS A 48 1.841 -1.990 -0.750 1.00 0.00 C ATOM 688 CG HIS A 48 1.746 -0.665 -1.442 1.00 0.00 C ATOM 689 ND1 HIS A 48 1.143 0.438 -0.875 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.184 -0.269 -2.660 1.00 0.00 C ATOM 691 CE1 HIS A 48 1.213 1.455 -1.715 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.840 1.053 -2.806 1.00 0.00 N ATOM 0 H HIS A 48 3.144 -0.337 0.885 1.00 0.00 H new ATOM 0 HA HIS A 48 3.218 -3.243 0.322 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.685 -2.784 -1.480 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.037 -2.067 -0.019 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.711 0.464 0.048 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.706 -0.879 -3.382 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.824 2.447 -1.540 1.00 0.00 H new ATOM 700 N GLY A 49 5.515 -1.742 -0.495 1.00 0.00 N ATOM 701 CA GLY A 49 6.676 -1.527 -1.339 1.00 0.00 C ATOM 702 C GLY A 49 6.315 -0.905 -2.674 1.00 0.00 C ATOM 703 O GLY A 49 6.470 -1.532 -3.722 1.00 0.00 O ATOM 0 H GLY A 49 5.694 -1.669 0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.384 -0.881 -0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.179 -2.479 -1.509 1.00 0.00 H new ATOM 707 N CYS A 50 5.829 0.332 -2.636 1.00 0.00 N ATOM 708 CA CYS A 50 5.442 1.039 -3.851 1.00 0.00 C ATOM 709 C CYS A 50 6.522 0.912 -4.922 1.00 0.00 C ATOM 710 O CYS A 50 7.693 1.203 -4.677 1.00 0.00 O ATOM 711 CB CYS A 50 5.183 2.516 -3.545 1.00 0.00 C ATOM 712 SG CYS A 50 4.310 3.407 -4.873 1.00 0.00 S ATOM 0 H CYS A 50 5.694 0.865 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 50 4.525 0.586 -4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.599 2.589 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.136 3.010 -3.356 1.00 0.00 H new ATOM 717 N THR A 51 6.120 0.474 -6.111 1.00 0.00 N ATOM 718 CA THR A 51 7.052 0.307 -7.219 1.00 0.00 C ATOM 719 C THR A 51 6.314 0.228 -8.550 1.00 0.00 C ATOM 720 O THR A 51 5.447 -0.626 -8.741 1.00 0.00 O ATOM 721 CB THR A 51 7.911 -0.959 -7.044 1.00 0.00 C ATOM 722 OG1 THR A 51 8.779 -1.121 -8.172 1.00 0.00 O ATOM 723 CG2 THR A 51 7.033 -2.192 -6.893 1.00 0.00 C ATOM 0 H THR A 51 5.155 0.228 -6.331 1.00 0.00 H new ATOM 0 HA THR A 51 7.703 1.181 -7.220 1.00 0.00 H new ATOM 0 HB THR A 51 8.508 -0.844 -6.139 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.323 -1.927 -8.053 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.662 -3.074 -6.771 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.393 -2.078 -6.018 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.414 -2.309 -7.782 1.00 0.00 H new ATOM 731 N PHE A 52 6.662 1.122 -9.469 1.00 0.00 N ATOM 732 CA PHE A 52 6.032 1.153 -10.784 1.00 0.00 C ATOM 733 C PHE A 52 6.668 0.125 -11.716 1.00 0.00 C ATOM 734 O PHE A 52 6.845 0.378 -12.908 1.00 0.00 O ATOM 735 CB PHE A 52 6.146 2.551 -11.395 1.00 0.00 C ATOM 736 CG PHE A 52 4.920 2.976 -12.151 1.00 0.00 C ATOM 737 CD1 PHE A 52 4.497 2.270 -13.265 1.00 0.00 C ATOM 738 CD2 PHE A 52 4.191 4.084 -11.748 1.00 0.00 C ATOM 739 CE1 PHE A 52 3.369 2.658 -13.963 1.00 0.00 C ATOM 740 CE2 PHE A 52 3.062 4.476 -12.441 1.00 0.00 C ATOM 741 CZ PHE A 52 2.651 3.764 -13.551 1.00 0.00 C ATOM 0 H PHE A 52 7.377 1.835 -9.328 1.00 0.00 H new ATOM 0 HA PHE A 52 4.978 0.903 -10.660 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.341 3.271 -10.601 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.004 2.577 -12.066 1.00 0.00 H new ATOM 0 HD1 PHE A 52 5.056 1.406 -13.592 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.509 4.647 -10.883 1.00 0.00 H new ATOM 0 HE1 PHE A 52 3.049 2.098 -14.829 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.501 5.339 -12.115 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.770 4.071 -14.096 1.00 0.00 H new ATOM 751 N ASP A 53 7.010 -1.034 -11.164 1.00 0.00 N ATOM 752 CA ASP A 53 7.625 -2.100 -11.944 1.00 0.00 C ATOM 753 C ASP A 53 8.455 -1.527 -13.089 1.00 0.00 C ATOM 754 O ASP A 53 8.457 -2.063 -14.197 1.00 0.00 O ATOM 755 CB ASP A 53 6.554 -3.041 -12.496 1.00 0.00 C ATOM 756 CG ASP A 53 6.009 -2.578 -13.833 1.00 0.00 C ATOM 757 OD1 ASP A 53 5.319 -1.537 -13.863 1.00 0.00 O ATOM 758 OD2 ASP A 53 6.271 -3.256 -14.849 1.00 0.00 O ATOM 0 H ASP A 53 6.871 -1.259 -10.179 1.00 0.00 H new ATOM 0 HA ASP A 53 8.287 -2.662 -11.285 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.974 -4.041 -12.605 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.736 -3.115 -11.780 1.00 0.00 H new ATOM 763 N PHE A 54 9.158 -0.433 -12.814 1.00 0.00 N ATOM 764 CA PHE A 54 9.990 0.215 -13.821 1.00 0.00 C ATOM 765 C PHE A 54 11.256 -0.595 -14.084 1.00 0.00 C ATOM 766 O PHE A 54 11.860 -1.142 -13.161 1.00 0.00 O ATOM 767 CB PHE A 54 10.360 1.630 -13.374 1.00 0.00 C ATOM 768 CG PHE A 54 11.511 1.672 -12.410 1.00 0.00 C ATOM 769 CD1 PHE A 54 12.818 1.649 -12.869 1.00 0.00 C ATOM 770 CD2 PHE A 54 11.286 1.735 -11.044 1.00 0.00 C ATOM 771 CE1 PHE A 54 13.879 1.688 -11.985 1.00 0.00 C ATOM 772 CE2 PHE A 54 12.344 1.775 -10.155 1.00 0.00 C ATOM 773 CZ PHE A 54 13.642 1.750 -10.626 1.00 0.00 C ATOM 0 H PHE A 54 9.168 0.023 -11.902 1.00 0.00 H new ATOM 0 HA PHE A 54 9.418 0.272 -14.747 1.00 0.00 H new ATOM 0 HB2 PHE A 54 10.610 2.226 -14.252 1.00 0.00 H new ATOM 0 HB3 PHE A 54 9.490 2.095 -12.910 1.00 0.00 H new ATOM 0 HD1 PHE A 54 13.010 1.600 -13.931 1.00 0.00 H new ATOM 0 HD2 PHE A 54 10.273 1.753 -10.670 1.00 0.00 H new ATOM 0 HE1 PHE A 54 14.893 1.670 -12.357 1.00 0.00 H new ATOM 0 HE2 PHE A 54 12.156 1.826 -9.093 1.00 0.00 H new ATOM 0 HZ PHE A 54 14.470 1.779 -9.933 1.00 0.00 H new ATOM 783 N LYS A 55 11.652 -0.669 -15.350 1.00 0.00 N ATOM 784 CA LYS A 55 12.846 -1.411 -15.737 1.00 0.00 C ATOM 785 C LYS A 55 13.552 -0.733 -16.906 1.00 0.00 C ATOM 786 O LYS A 55 12.927 -0.401 -17.914 1.00 0.00 O ATOM 787 CB LYS A 55 12.479 -2.848 -16.113 1.00 0.00 C ATOM 788 CG LYS A 55 11.698 -2.957 -17.411 1.00 0.00 C ATOM 789 CD LYS A 55 11.397 -4.404 -17.761 1.00 0.00 C ATOM 790 CE LYS A 55 12.638 -5.126 -18.265 1.00 0.00 C ATOM 791 NZ LYS A 55 12.895 -4.846 -19.705 1.00 0.00 N ATOM 0 H LYS A 55 11.163 -0.224 -16.126 1.00 0.00 H new ATOM 0 HA LYS A 55 13.526 -1.427 -14.885 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.392 -3.437 -16.198 1.00 0.00 H new ATOM 0 HB3 LYS A 55 11.891 -3.287 -15.307 1.00 0.00 H new ATOM 0 HG2 LYS A 55 10.764 -2.401 -17.323 1.00 0.00 H new ATOM 0 HG3 LYS A 55 12.267 -2.497 -18.219 1.00 0.00 H new ATOM 0 HD2 LYS A 55 11.007 -4.918 -16.883 1.00 0.00 H new ATOM 0 HD3 LYS A 55 10.619 -4.441 -18.523 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.502 -4.819 -17.675 1.00 0.00 H new ATOM 0 HE3 LYS A 55 12.518 -6.200 -18.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.687 -5.433 -20.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 12.043 -5.068 -20.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 13.135 -3.841 -19.826 1.00 0.00 H new ATOM 805 N SER A 56 14.859 -0.532 -16.767 1.00 0.00 N ATOM 806 CA SER A 56 15.650 0.109 -17.811 1.00 0.00 C ATOM 807 C SER A 56 16.540 -0.908 -18.518 1.00 0.00 C ATOM 808 O SER A 56 17.697 -1.101 -18.147 1.00 0.00 O ATOM 809 CB SER A 56 16.507 1.228 -17.217 1.00 0.00 C ATOM 810 OG SER A 56 15.706 2.329 -16.822 1.00 0.00 O ATOM 0 H SER A 56 15.392 -0.804 -15.941 1.00 0.00 H new ATOM 0 HA SER A 56 14.964 0.537 -18.542 1.00 0.00 H new ATOM 0 HB2 SER A 56 17.060 0.850 -16.357 1.00 0.00 H new ATOM 0 HB3 SER A 56 17.244 1.555 -17.951 1.00 0.00 H new ATOM 0 HG SER A 56 16.277 3.030 -16.444 1.00 0.00 H new ATOM 816 N ALA A 57 15.991 -1.557 -19.540 1.00 0.00 N ATOM 817 CA ALA A 57 16.735 -2.552 -20.302 1.00 0.00 C ATOM 818 C ALA A 57 17.757 -1.890 -21.219 1.00 0.00 C ATOM 819 O ALA A 57 17.821 -0.665 -21.313 1.00 0.00 O ATOM 820 CB ALA A 57 15.781 -3.419 -21.110 1.00 0.00 C ATOM 0 H ALA A 57 15.033 -1.411 -19.859 1.00 0.00 H new ATOM 0 HA ALA A 57 17.275 -3.184 -19.597 1.00 0.00 H new ATOM 0 HB1 ALA A 57 16.350 -4.158 -21.674 1.00 0.00 H new ATOM 0 HB2 ALA A 57 15.093 -3.929 -20.436 1.00 0.00 H new ATOM 0 HB3 ALA A 57 15.216 -2.792 -21.800 1.00 0.00 H new ATOM 826 N GLY A 58 18.558 -2.710 -21.895 1.00 0.00 N ATOM 827 CA GLY A 58 19.567 -2.185 -22.795 1.00 0.00 C ATOM 828 C GLY A 58 18.983 -1.722 -24.115 1.00 0.00 C ATOM 829 O GLY A 58 18.790 -0.525 -24.330 1.00 0.00 O ATOM 0 H GLY A 58 18.525 -3.728 -21.835 1.00 0.00 H new ATOM 0 HA2 GLY A 58 20.079 -1.351 -22.315 1.00 0.00 H new ATOM 0 HA3 GLY A 58 20.317 -2.953 -22.983 1.00 0.00 H new ATOM 833 N SER A 59 18.701 -2.671 -25.002 1.00 0.00 N ATOM 834 CA SER A 59 18.141 -2.353 -26.310 1.00 0.00 C ATOM 835 C SER A 59 16.631 -2.150 -26.219 1.00 0.00 C ATOM 836 O SER A 59 15.852 -3.049 -26.530 1.00 0.00 O ATOM 837 CB SER A 59 18.457 -3.468 -27.308 1.00 0.00 C ATOM 838 OG SER A 59 18.065 -4.733 -26.802 1.00 0.00 O ATOM 0 H SER A 59 18.851 -3.667 -24.838 1.00 0.00 H new ATOM 0 HA SER A 59 18.595 -1.425 -26.657 1.00 0.00 H new ATOM 0 HB2 SER A 59 17.943 -3.274 -28.249 1.00 0.00 H new ATOM 0 HB3 SER A 59 19.525 -3.475 -27.524 1.00 0.00 H new ATOM 0 HG SER A 59 17.153 -4.676 -26.448 1.00 0.00 H new ATOM 844 N GLY A 60 16.226 -0.958 -25.790 1.00 0.00 N ATOM 845 CA GLY A 60 14.812 -0.656 -25.665 1.00 0.00 C ATOM 846 C GLY A 60 14.088 -0.711 -26.995 1.00 0.00 C ATOM 847 O GLY A 60 13.778 -1.784 -27.514 1.00 0.00 O ATOM 0 H GLY A 60 16.852 -0.197 -25.527 1.00 0.00 H new ATOM 0 HA2 GLY A 60 14.352 -1.363 -24.975 1.00 0.00 H new ATOM 0 HA3 GLY A 60 14.693 0.337 -25.231 1.00 0.00 H new ATOM 851 N PRO A 61 13.805 0.468 -27.569 1.00 0.00 N ATOM 852 CA PRO A 61 13.108 0.576 -28.854 1.00 0.00 C ATOM 853 C PRO A 61 13.968 0.104 -30.021 1.00 0.00 C ATOM 854 O PRO A 61 15.182 0.307 -30.033 1.00 0.00 O ATOM 855 CB PRO A 61 12.819 2.075 -28.975 1.00 0.00 C ATOM 856 CG PRO A 61 13.866 2.731 -28.143 1.00 0.00 C ATOM 857 CD PRO A 61 14.145 1.786 -27.007 1.00 0.00 C ATOM 0 HA PRO A 61 12.215 -0.049 -28.888 1.00 0.00 H new ATOM 0 HB2 PRO A 61 12.873 2.406 -30.012 1.00 0.00 H new ATOM 0 HB3 PRO A 61 11.819 2.316 -28.615 1.00 0.00 H new ATOM 0 HG2 PRO A 61 14.768 2.917 -28.726 1.00 0.00 H new ATOM 0 HG3 PRO A 61 13.521 3.696 -27.772 1.00 0.00 H new ATOM 0 HD2 PRO A 61 15.188 1.832 -26.693 1.00 0.00 H new ATOM 0 HD3 PRO A 61 13.538 2.019 -26.132 1.00 0.00 H new ATOM 865 N SER A 62 13.330 -0.527 -31.002 1.00 0.00 N ATOM 866 CA SER A 62 14.038 -1.032 -32.173 1.00 0.00 C ATOM 867 C SER A 62 13.393 -0.524 -33.458 1.00 0.00 C ATOM 868 O SER A 62 12.185 -0.661 -33.657 1.00 0.00 O ATOM 869 CB SER A 62 14.052 -2.562 -32.166 1.00 0.00 C ATOM 870 OG SER A 62 14.564 -3.072 -33.385 1.00 0.00 O ATOM 0 H SER A 62 12.325 -0.701 -31.009 1.00 0.00 H new ATOM 0 HA SER A 62 15.064 -0.666 -32.133 1.00 0.00 H new ATOM 0 HB2 SER A 62 14.659 -2.920 -31.335 1.00 0.00 H new ATOM 0 HB3 SER A 62 13.041 -2.938 -32.007 1.00 0.00 H new ATOM 0 HG SER A 62 14.564 -4.052 -33.355 1.00 0.00 H new ATOM 876 N SER A 63 14.206 0.065 -34.329 1.00 0.00 N ATOM 877 CA SER A 63 13.715 0.597 -35.595 1.00 0.00 C ATOM 878 C SER A 63 13.540 -0.517 -36.622 1.00 0.00 C ATOM 879 O SER A 63 13.947 -0.384 -37.775 1.00 0.00 O ATOM 880 CB SER A 63 14.679 1.656 -36.135 1.00 0.00 C ATOM 881 OG SER A 63 13.995 2.610 -36.929 1.00 0.00 O ATOM 0 H SER A 63 15.208 0.186 -34.181 1.00 0.00 H new ATOM 0 HA SER A 63 12.743 1.057 -35.415 1.00 0.00 H new ATOM 0 HB2 SER A 63 15.175 2.158 -35.304 1.00 0.00 H new ATOM 0 HB3 SER A 63 15.457 1.175 -36.728 1.00 0.00 H new ATOM 0 HG SER A 63 14.632 3.277 -37.261 1.00 0.00 H new ATOM 887 N GLY A 64 12.929 -1.618 -36.193 1.00 0.00 N ATOM 888 CA GLY A 64 12.709 -2.740 -37.087 1.00 0.00 C ATOM 889 C GLY A 64 13.823 -2.899 -38.102 1.00 0.00 C ATOM 890 O GLY A 64 14.618 -3.830 -37.979 1.00 0.00 O ATOM 0 H GLY A 64 12.583 -1.753 -35.243 1.00 0.00 H new ATOM 0 HA2 GLY A 64 12.622 -3.655 -36.502 1.00 0.00 H new ATOM 0 HA3 GLY A 64 11.762 -2.604 -37.610 1.00 0.00 H new TER 894 GLY A 64 HETATM 895 ZN ZN A 201 -5.136 -3.753 3.068 1.00 0.00 ZN HETATM 896 ZN ZN A 401 2.105 2.594 -4.580 1.00 0.00 ZN