USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 267 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 29 HIS HE2 : A 29 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 20 MET CE :methyl 175:sc= -1.12 (180deg=-1.19) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -139:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 24:sc= 0.149! USER MOD Single : A 6 SER OG : rot -2:sc= 0.279 USER MOD Single : A 10 MET CE :methyl -152:sc= -1.41 (180deg=-2.91) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 0.814 (180deg=0.456) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.584 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.0119 K(o=0.012,f=-0.84) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0214 X(o=-0.021,f=-0.061) USER MOD Single : A 37 LYS NZ :NH3+ -119:sc= -0.798 (180deg=-2.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.651 -7.009 7.149 1.00 0.00 N ATOM 2 CA GLY A 1 -6.250 -8.180 7.762 1.00 0.00 C ATOM 3 C GLY A 1 -6.598 -9.251 6.747 1.00 0.00 C ATOM 4 O GLY A 1 -7.528 -9.088 5.957 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.431 -6.306 7.884 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.775 -7.283 6.659 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.316 -6.597 6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.562 -8.593 8.500 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.152 -7.885 8.298 1.00 0.00 H new ATOM 8 N SER A 2 -5.850 -10.349 6.767 1.00 0.00 N ATOM 9 CA SER A 2 -6.081 -11.449 5.838 1.00 0.00 C ATOM 10 C SER A 2 -7.289 -12.277 6.266 1.00 0.00 C ATOM 11 O SER A 2 -7.157 -13.243 7.017 1.00 0.00 O ATOM 12 CB SER A 2 -4.841 -12.341 5.751 1.00 0.00 C ATOM 13 OG SER A 2 -3.713 -11.604 5.313 1.00 0.00 O ATOM 0 H SER A 2 -5.078 -10.501 7.417 1.00 0.00 H new ATOM 0 HA SER A 2 -6.283 -11.025 4.855 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.636 -12.780 6.727 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.030 -13.166 5.064 1.00 0.00 H new ATOM 0 HG SER A 2 -2.933 -12.196 5.267 1.00 0.00 H new ATOM 19 N SER A 3 -8.465 -11.891 5.783 1.00 0.00 N ATOM 20 CA SER A 3 -9.697 -12.594 6.119 1.00 0.00 C ATOM 21 C SER A 3 -10.489 -12.934 4.860 1.00 0.00 C ATOM 22 O SER A 3 -10.419 -12.223 3.858 1.00 0.00 O ATOM 23 CB SER A 3 -10.554 -11.746 7.060 1.00 0.00 C ATOM 24 OG SER A 3 -10.825 -10.474 6.497 1.00 0.00 O ATOM 0 H SER A 3 -8.591 -11.095 5.158 1.00 0.00 H new ATOM 0 HA SER A 3 -9.429 -13.523 6.622 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.491 -12.262 7.268 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.040 -11.623 8.013 1.00 0.00 H new ATOM 0 HG SER A 3 -11.376 -9.952 7.117 1.00 0.00 H new ATOM 30 N GLY A 4 -11.244 -14.027 4.919 1.00 0.00 N ATOM 31 CA GLY A 4 -12.039 -14.442 3.778 1.00 0.00 C ATOM 32 C GLY A 4 -11.416 -15.604 3.030 1.00 0.00 C ATOM 33 O GLY A 4 -10.313 -15.488 2.497 1.00 0.00 O ATOM 0 H GLY A 4 -11.319 -14.632 5.737 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.036 -14.724 4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.161 -13.599 3.098 1.00 0.00 H new ATOM 37 N SER A 5 -12.124 -16.729 2.992 1.00 0.00 N ATOM 38 CA SER A 5 -11.631 -17.919 2.308 1.00 0.00 C ATOM 39 C SER A 5 -11.137 -17.575 0.906 1.00 0.00 C ATOM 40 O SER A 5 -11.834 -16.916 0.135 1.00 0.00 O ATOM 41 CB SER A 5 -12.731 -18.979 2.228 1.00 0.00 C ATOM 42 OG SER A 5 -13.739 -18.599 1.307 1.00 0.00 O ATOM 0 H SER A 5 -13.040 -16.841 3.427 1.00 0.00 H new ATOM 0 HA SER A 5 -10.794 -18.317 2.881 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.299 -19.933 1.926 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.172 -19.126 3.214 1.00 0.00 H new ATOM 0 HG SER A 5 -13.367 -17.965 0.658 1.00 0.00 H new ATOM 48 N SER A 6 -9.929 -18.027 0.584 1.00 0.00 N ATOM 49 CA SER A 6 -9.339 -17.765 -0.724 1.00 0.00 C ATOM 50 C SER A 6 -9.670 -16.352 -1.196 1.00 0.00 C ATOM 51 O SER A 6 -10.012 -16.138 -2.358 1.00 0.00 O ATOM 52 CB SER A 6 -9.839 -18.786 -1.747 1.00 0.00 C ATOM 53 OG SER A 6 -11.231 -18.642 -1.974 1.00 0.00 O ATOM 0 H SER A 6 -9.340 -18.576 1.210 1.00 0.00 H new ATOM 0 HA SER A 6 -8.257 -17.855 -0.631 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.299 -18.659 -2.686 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.628 -19.795 -1.392 1.00 0.00 H new ATOM 0 HG SER A 6 -11.584 -17.929 -1.402 1.00 0.00 H new ATOM 59 N GLY A 7 -9.566 -15.390 -0.283 1.00 0.00 N ATOM 60 CA GLY A 7 -9.857 -14.010 -0.624 1.00 0.00 C ATOM 61 C GLY A 7 -9.285 -13.612 -1.970 1.00 0.00 C ATOM 62 O GLY A 7 -8.124 -13.893 -2.266 1.00 0.00 O ATOM 0 H GLY A 7 -9.286 -15.542 0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.937 -13.861 -0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.452 -13.355 0.147 1.00 0.00 H new ATOM 66 N ARG A 8 -10.103 -12.957 -2.788 1.00 0.00 N ATOM 67 CA ARG A 8 -9.672 -12.522 -4.111 1.00 0.00 C ATOM 68 C ARG A 8 -9.524 -11.004 -4.164 1.00 0.00 C ATOM 69 O ARG A 8 -9.908 -10.367 -5.143 1.00 0.00 O ATOM 70 CB ARG A 8 -10.672 -12.984 -5.174 1.00 0.00 C ATOM 71 CG ARG A 8 -12.086 -12.480 -4.939 1.00 0.00 C ATOM 72 CD ARG A 8 -13.110 -13.332 -5.673 1.00 0.00 C ATOM 73 NE ARG A 8 -14.404 -13.336 -4.996 1.00 0.00 N ATOM 74 CZ ARG A 8 -15.520 -13.799 -5.548 1.00 0.00 C ATOM 75 NH1 ARG A 8 -15.500 -14.294 -6.778 1.00 0.00 N ATOM 76 NH2 ARG A 8 -16.660 -13.769 -4.868 1.00 0.00 N ATOM 0 H ARG A 8 -11.067 -12.716 -2.558 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.700 -12.972 -4.314 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.332 -12.644 -6.152 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.683 -14.074 -5.201 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.303 -12.487 -3.871 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -12.165 -11.446 -5.273 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.233 -12.956 -6.689 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.740 -14.354 -5.754 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.454 -12.963 -4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.626 -14.320 -7.303 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -16.359 -14.649 -7.199 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -16.679 -13.390 -3.921 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -17.517 -14.125 -5.293 1.00 0.00 H new ATOM 90 N ALA A 9 -8.964 -10.433 -3.102 1.00 0.00 N ATOM 91 CA ALA A 9 -8.764 -8.991 -3.028 1.00 0.00 C ATOM 92 C ALA A 9 -7.680 -8.537 -4.000 1.00 0.00 C ATOM 93 O ALA A 9 -7.081 -9.351 -4.701 1.00 0.00 O ATOM 94 CB ALA A 9 -8.407 -8.581 -1.607 1.00 0.00 C ATOM 0 H ALA A 9 -8.641 -10.947 -2.282 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.697 -8.504 -3.312 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.260 -7.502 -1.566 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.216 -8.863 -0.933 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.489 -9.084 -1.303 1.00 0.00 H new ATOM 100 N MET A 10 -7.435 -7.231 -4.036 1.00 0.00 N ATOM 101 CA MET A 10 -6.422 -6.669 -4.923 1.00 0.00 C ATOM 102 C MET A 10 -5.071 -6.583 -4.220 1.00 0.00 C ATOM 103 O MET A 10 -5.002 -6.505 -2.993 1.00 0.00 O ATOM 104 CB MET A 10 -6.849 -5.281 -5.404 1.00 0.00 C ATOM 105 CG MET A 10 -6.488 -4.165 -4.437 1.00 0.00 C ATOM 106 SD MET A 10 -4.787 -3.599 -4.633 1.00 0.00 S ATOM 107 CE MET A 10 -4.255 -3.525 -2.925 1.00 0.00 C ATOM 0 H MET A 10 -7.923 -6.543 -3.462 1.00 0.00 H new ATOM 0 HA MET A 10 -6.322 -7.329 -5.784 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.382 -5.080 -6.368 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.927 -5.277 -5.565 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.166 -3.325 -4.588 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.635 -4.513 -3.415 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.477 -2.769 -2.819 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.103 -3.265 -2.291 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.861 -4.496 -2.624 1.00 0.00 H new ATOM 117 N LYS A 11 -3.999 -6.600 -5.005 1.00 0.00 N ATOM 118 CA LYS A 11 -2.649 -6.523 -4.459 1.00 0.00 C ATOM 119 C LYS A 11 -1.986 -5.201 -4.831 1.00 0.00 C ATOM 120 O LYS A 11 -2.087 -4.743 -5.970 1.00 0.00 O ATOM 121 CB LYS A 11 -1.803 -7.692 -4.969 1.00 0.00 C ATOM 122 CG LYS A 11 -0.479 -7.847 -4.242 1.00 0.00 C ATOM 123 CD LYS A 11 0.380 -8.930 -4.873 1.00 0.00 C ATOM 124 CE LYS A 11 1.526 -9.336 -3.959 1.00 0.00 C ATOM 125 NZ LYS A 11 2.500 -10.225 -4.651 1.00 0.00 N ATOM 0 H LYS A 11 -4.039 -6.666 -6.022 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.720 -6.580 -3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.374 -8.615 -4.867 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.610 -7.553 -6.033 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.059 -6.899 -4.258 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.664 -8.091 -3.196 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.236 -9.801 -5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.779 -8.572 -5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.039 -8.443 -3.602 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.128 -9.847 -3.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.081 -10.719 -3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.986 -10.923 -5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.114 -9.655 -5.267 1.00 0.00 H new ATOM 139 N CYS A 12 -1.306 -4.593 -3.865 1.00 0.00 N ATOM 140 CA CYS A 12 -0.625 -3.324 -4.091 1.00 0.00 C ATOM 141 C CYS A 12 0.435 -3.462 -5.180 1.00 0.00 C ATOM 142 O CYS A 12 1.214 -4.415 -5.206 1.00 0.00 O ATOM 143 CB CYS A 12 0.021 -2.830 -2.795 1.00 0.00 C ATOM 144 SG CYS A 12 0.789 -1.183 -2.928 1.00 0.00 S ATOM 0 H CYS A 12 -1.212 -4.959 -2.918 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.366 -2.596 -4.420 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.736 -2.804 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.779 -3.548 -2.482 1.00 0.00 H new ATOM 149 N PRO A 13 0.466 -2.488 -6.102 1.00 0.00 N ATOM 150 CA PRO A 13 1.426 -2.477 -7.210 1.00 0.00 C ATOM 151 C PRO A 13 2.852 -2.212 -6.740 1.00 0.00 C ATOM 152 O PRO A 13 3.802 -2.322 -7.515 1.00 0.00 O ATOM 153 CB PRO A 13 0.933 -1.330 -8.095 1.00 0.00 C ATOM 154 CG PRO A 13 0.192 -0.428 -7.169 1.00 0.00 C ATOM 155 CD PRO A 13 -0.432 -1.321 -6.133 1.00 0.00 C ATOM 0 HA PRO A 13 1.470 -3.439 -7.720 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.765 -0.811 -8.571 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.287 -1.695 -8.893 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.864 0.295 -6.707 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.569 0.141 -7.704 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.487 -0.831 -5.161 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.449 -1.604 -6.406 1.00 0.00 H new ATOM 163 N TYR A 14 2.994 -1.864 -5.466 1.00 0.00 N ATOM 164 CA TYR A 14 4.305 -1.581 -4.893 1.00 0.00 C ATOM 165 C TYR A 14 4.701 -2.655 -3.884 1.00 0.00 C ATOM 166 O TYR A 14 5.745 -3.295 -4.019 1.00 0.00 O ATOM 167 CB TYR A 14 4.305 -0.208 -4.218 1.00 0.00 C ATOM 168 CG TYR A 14 4.259 0.946 -5.194 1.00 0.00 C ATOM 169 CD1 TYR A 14 3.047 1.472 -5.622 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.429 1.509 -5.690 1.00 0.00 C ATOM 171 CE1 TYR A 14 3.000 2.526 -6.514 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.392 2.564 -6.581 1.00 0.00 C ATOM 173 CZ TYR A 14 4.176 3.069 -6.990 1.00 0.00 C ATOM 174 OH TYR A 14 4.135 4.119 -7.879 1.00 0.00 O ATOM 0 H TYR A 14 2.218 -1.771 -4.811 1.00 0.00 H new ATOM 0 HA TYR A 14 5.035 -1.580 -5.703 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.447 -0.141 -3.549 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.199 -0.116 -3.601 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.125 1.050 -5.251 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.383 1.115 -5.373 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.049 2.923 -6.837 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.311 2.991 -6.955 1.00 0.00 H new ATOM 0 HH TYR A 14 5.049 4.384 -8.115 1.00 0.00 H new ATOM 184 N CYS A 15 3.861 -2.848 -2.874 1.00 0.00 N ATOM 185 CA CYS A 15 4.121 -3.844 -1.841 1.00 0.00 C ATOM 186 C CYS A 15 3.199 -5.049 -2.004 1.00 0.00 C ATOM 187 O CYS A 15 2.418 -5.123 -2.952 1.00 0.00 O ATOM 188 CB CYS A 15 3.935 -3.230 -0.452 1.00 0.00 C ATOM 189 SG CYS A 15 2.199 -2.898 -0.011 1.00 0.00 S ATOM 0 H CYS A 15 2.993 -2.327 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 15 5.152 -4.180 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.365 -3.902 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.496 -2.297 -0.401 1.00 0.00 H new ATOM 194 N ASP A 16 3.295 -5.990 -1.071 1.00 0.00 N ATOM 195 CA ASP A 16 2.470 -7.192 -1.109 1.00 0.00 C ATOM 196 C ASP A 16 1.438 -7.178 0.014 1.00 0.00 C ATOM 197 O ASP A 16 1.450 -8.039 0.893 1.00 0.00 O ATOM 198 CB ASP A 16 3.345 -8.442 -0.999 1.00 0.00 C ATOM 199 CG ASP A 16 2.568 -9.717 -1.260 1.00 0.00 C ATOM 200 OD1 ASP A 16 1.517 -9.914 -0.614 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.011 -10.519 -2.109 1.00 0.00 O ATOM 0 H ASP A 16 3.936 -5.944 -0.279 1.00 0.00 H new ATOM 0 HA ASP A 16 1.943 -7.211 -2.063 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.168 -8.370 -1.710 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.787 -8.486 -0.003 1.00 0.00 H new ATOM 206 N PHE A 17 0.546 -6.193 -0.021 1.00 0.00 N ATOM 207 CA PHE A 17 -0.492 -6.065 0.995 1.00 0.00 C ATOM 208 C PHE A 17 -1.874 -5.982 0.353 1.00 0.00 C ATOM 209 O PHE A 17 -2.193 -5.013 -0.337 1.00 0.00 O ATOM 210 CB PHE A 17 -0.242 -4.825 1.856 1.00 0.00 C ATOM 211 CG PHE A 17 0.610 -5.096 3.063 1.00 0.00 C ATOM 212 CD1 PHE A 17 0.081 -5.737 4.171 1.00 0.00 C ATOM 213 CD2 PHE A 17 1.941 -4.710 3.088 1.00 0.00 C ATOM 214 CE1 PHE A 17 0.864 -5.986 5.283 1.00 0.00 C ATOM 215 CE2 PHE A 17 2.728 -4.957 4.196 1.00 0.00 C ATOM 216 CZ PHE A 17 2.189 -5.597 5.295 1.00 0.00 C ATOM 0 H PHE A 17 0.521 -5.472 -0.742 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.457 -6.952 1.628 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.238 -4.060 1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.200 -4.419 2.181 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.954 -6.046 4.166 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.368 -4.210 2.231 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.440 -6.485 6.142 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.763 -4.650 4.203 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.803 -5.793 6.162 1.00 0.00 H new ATOM 226 N TYR A 18 -2.690 -7.005 0.584 1.00 0.00 N ATOM 227 CA TYR A 18 -4.036 -7.050 0.027 1.00 0.00 C ATOM 228 C TYR A 18 -5.001 -6.218 0.866 1.00 0.00 C ATOM 229 O TYR A 18 -5.116 -6.413 2.076 1.00 0.00 O ATOM 230 CB TYR A 18 -4.529 -8.496 -0.055 1.00 0.00 C ATOM 231 CG TYR A 18 -3.882 -9.294 -1.164 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.500 -9.342 -1.297 1.00 0.00 C ATOM 233 CD2 TYR A 18 -4.653 -10.000 -2.080 1.00 0.00 C ATOM 234 CE1 TYR A 18 -1.904 -10.070 -2.309 1.00 0.00 C ATOM 235 CE2 TYR A 18 -4.067 -10.731 -3.094 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.692 -10.763 -3.205 1.00 0.00 C ATOM 237 OH TYR A 18 -2.104 -11.489 -4.215 1.00 0.00 O ATOM 0 H TYR A 18 -2.442 -7.814 1.153 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.000 -6.628 -0.977 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.337 -8.991 0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.609 -8.495 -0.202 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.881 -8.801 -0.597 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.730 -9.976 -1.997 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.828 -10.096 -2.398 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.681 -11.275 -3.796 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.799 -11.918 -4.757 1.00 0.00 H new ATOM 247 N PHE A 19 -5.694 -5.291 0.214 1.00 0.00 N ATOM 248 CA PHE A 19 -6.650 -4.428 0.898 1.00 0.00 C ATOM 249 C PHE A 19 -8.072 -4.960 0.741 1.00 0.00 C ATOM 250 O PHE A 19 -8.500 -5.300 -0.362 1.00 0.00 O ATOM 251 CB PHE A 19 -6.564 -3.002 0.352 1.00 0.00 C ATOM 252 CG PHE A 19 -5.533 -2.156 1.045 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.207 -2.555 1.090 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.891 -0.963 1.652 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.256 -1.779 1.726 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.945 -0.183 2.290 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.626 -0.593 2.328 1.00 0.00 C ATOM 0 H PHE A 19 -5.612 -5.118 -0.788 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.399 -4.419 1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.334 -3.042 -0.713 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.539 -2.525 0.449 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.913 -3.483 0.623 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.921 -0.639 1.626 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.225 -2.100 1.752 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.236 0.746 2.758 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.885 0.014 2.828 1.00 0.00 H new ATOM 267 N MET A 20 -8.798 -5.028 1.852 1.00 0.00 N ATOM 268 CA MET A 20 -10.172 -5.517 1.838 1.00 0.00 C ATOM 269 C MET A 20 -11.153 -4.391 2.146 1.00 0.00 C ATOM 270 O MET A 20 -10.853 -3.488 2.928 1.00 0.00 O ATOM 271 CB MET A 20 -10.343 -6.651 2.851 1.00 0.00 C ATOM 272 CG MET A 20 -11.757 -7.205 2.910 1.00 0.00 C ATOM 273 SD MET A 20 -11.831 -8.839 3.670 1.00 0.00 S ATOM 274 CE MET A 20 -13.602 -9.095 3.749 1.00 0.00 C ATOM 0 H MET A 20 -8.458 -4.751 2.773 1.00 0.00 H new ATOM 0 HA MET A 20 -10.386 -5.897 0.839 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.655 -7.459 2.600 1.00 0.00 H new ATOM 0 HB3 MET A 20 -10.062 -6.289 3.840 1.00 0.00 H new ATOM 0 HG2 MET A 20 -12.389 -6.518 3.472 1.00 0.00 H new ATOM 0 HG3 MET A 20 -12.164 -7.259 1.900 1.00 0.00 H new ATOM 0 HE1 MET A 20 -13.808 -10.101 4.114 1.00 0.00 H new ATOM 0 HE2 MET A 20 -14.045 -8.365 4.426 1.00 0.00 H new ATOM 0 HE3 MET A 20 -14.032 -8.975 2.754 1.00 0.00 H new ATOM 284 N LYS A 21 -12.328 -4.450 1.528 1.00 0.00 N ATOM 285 CA LYS A 21 -13.355 -3.436 1.737 1.00 0.00 C ATOM 286 C LYS A 21 -12.734 -2.045 1.834 1.00 0.00 C ATOM 287 O LYS A 21 -13.189 -1.206 2.611 1.00 0.00 O ATOM 288 CB LYS A 21 -14.151 -3.741 3.008 1.00 0.00 C ATOM 289 CG LYS A 21 -15.298 -4.712 2.788 1.00 0.00 C ATOM 290 CD LYS A 21 -14.800 -6.139 2.635 1.00 0.00 C ATOM 291 CE LYS A 21 -15.928 -7.086 2.255 1.00 0.00 C ATOM 292 NZ LYS A 21 -16.665 -7.578 3.452 1.00 0.00 N ATOM 0 H LYS A 21 -12.593 -5.190 0.878 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.029 -3.455 0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.477 -4.152 3.759 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.547 -2.809 3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.990 -4.655 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.855 -4.423 1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.022 -6.174 1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.346 -6.469 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.621 -6.576 1.586 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.520 -7.934 1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.877 -8.590 3.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.080 -7.441 4.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.554 -7.047 3.555 1.00 0.00 H new ATOM 306 N ASN A 22 -11.695 -1.809 1.040 1.00 0.00 N ATOM 307 CA ASN A 22 -11.014 -0.520 1.037 1.00 0.00 C ATOM 308 C ASN A 22 -10.831 -0.004 -0.387 1.00 0.00 C ATOM 309 O ASN A 22 -9.744 -0.090 -0.956 1.00 0.00 O ATOM 310 CB ASN A 22 -9.653 -0.637 1.727 1.00 0.00 C ATOM 311 CG ASN A 22 -9.746 -0.431 3.227 1.00 0.00 C ATOM 312 OD1 ASN A 22 -10.839 -0.376 3.790 1.00 0.00 O ATOM 313 ND2 ASN A 22 -8.595 -0.316 3.880 1.00 0.00 N ATOM 0 H ASN A 22 -11.307 -2.493 0.391 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.633 0.190 1.585 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.229 -1.620 1.524 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.969 0.099 1.304 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.594 -0.176 4.890 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.713 -0.368 3.371 1.00 0.00 H new ATOM 320 N GLY A 23 -11.905 0.533 -0.959 1.00 0.00 N ATOM 321 CA GLY A 23 -11.843 1.055 -2.311 1.00 0.00 C ATOM 322 C GLY A 23 -10.876 2.215 -2.441 1.00 0.00 C ATOM 323 O GLY A 23 -9.677 2.015 -2.630 1.00 0.00 O ATOM 0 H GLY A 23 -12.817 0.616 -0.509 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.543 0.258 -2.991 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.837 1.379 -2.618 1.00 0.00 H new ATOM 327 N SER A 24 -11.399 3.433 -2.341 1.00 0.00 N ATOM 328 CA SER A 24 -10.575 4.631 -2.454 1.00 0.00 C ATOM 329 C SER A 24 -9.377 4.557 -1.512 1.00 0.00 C ATOM 330 O SER A 24 -8.250 4.867 -1.898 1.00 0.00 O ATOM 331 CB SER A 24 -11.405 5.878 -2.145 1.00 0.00 C ATOM 332 OG SER A 24 -12.135 6.301 -3.284 1.00 0.00 O ATOM 0 H SER A 24 -12.390 3.616 -2.182 1.00 0.00 H new ATOM 0 HA SER A 24 -10.207 4.693 -3.478 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.093 5.667 -1.326 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.749 6.682 -1.811 1.00 0.00 H new ATOM 0 HG SER A 24 -12.658 7.099 -3.059 1.00 0.00 H new ATOM 338 N ASP A 25 -9.630 4.143 -0.275 1.00 0.00 N ATOM 339 CA ASP A 25 -8.574 4.027 0.723 1.00 0.00 C ATOM 340 C ASP A 25 -7.277 3.535 0.087 1.00 0.00 C ATOM 341 O ASP A 25 -6.192 4.023 0.406 1.00 0.00 O ATOM 342 CB ASP A 25 -9.001 3.075 1.841 1.00 0.00 C ATOM 343 CG ASP A 25 -7.921 2.889 2.888 1.00 0.00 C ATOM 344 OD1 ASP A 25 -6.734 2.807 2.509 1.00 0.00 O ATOM 345 OD2 ASP A 25 -8.263 2.827 4.087 1.00 0.00 O ATOM 0 H ASP A 25 -10.557 3.882 0.060 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.398 5.016 1.146 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.902 3.460 2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.257 2.106 1.411 1.00 0.00 H new ATOM 350 N LEU A 26 -7.397 2.566 -0.813 1.00 0.00 N ATOM 351 CA LEU A 26 -6.234 2.006 -1.494 1.00 0.00 C ATOM 352 C LEU A 26 -5.397 3.107 -2.137 1.00 0.00 C ATOM 353 O LEU A 26 -4.220 3.272 -1.817 1.00 0.00 O ATOM 354 CB LEU A 26 -6.676 0.999 -2.557 1.00 0.00 C ATOM 355 CG LEU A 26 -5.565 0.410 -3.427 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.435 -0.123 -2.560 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.116 -0.690 -4.323 1.00 0.00 C ATOM 0 H LEU A 26 -8.287 2.151 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.621 1.495 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.193 0.179 -2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.402 1.485 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.167 1.202 -4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.653 -0.538 -3.196 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.022 0.689 -1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.818 -0.902 -1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.312 -1.098 -4.935 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.541 -1.483 -3.707 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.891 -0.279 -4.970 1.00 0.00 H new ATOM 369 N GLN A 27 -6.014 3.859 -3.043 1.00 0.00 N ATOM 370 CA GLN A 27 -5.325 4.946 -3.729 1.00 0.00 C ATOM 371 C GLN A 27 -4.374 5.672 -2.783 1.00 0.00 C ATOM 372 O GLN A 27 -3.233 5.965 -3.140 1.00 0.00 O ATOM 373 CB GLN A 27 -6.339 5.935 -4.309 1.00 0.00 C ATOM 374 CG GLN A 27 -7.044 5.422 -5.554 1.00 0.00 C ATOM 375 CD GLN A 27 -6.150 5.435 -6.778 1.00 0.00 C ATOM 376 OE1 GLN A 27 -5.602 6.473 -7.151 1.00 0.00 O ATOM 377 NE2 GLN A 27 -5.996 4.278 -7.412 1.00 0.00 N ATOM 0 H GLN A 27 -6.988 3.736 -3.319 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.741 4.515 -4.542 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.085 6.166 -3.548 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.828 6.868 -4.549 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.394 4.405 -5.376 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.925 6.034 -5.746 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.468 3.442 -7.069 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.405 4.226 -8.242 1.00 0.00 H new ATOM 386 N ARG A 28 -4.852 5.958 -1.577 1.00 0.00 N ATOM 387 CA ARG A 28 -4.044 6.650 -0.580 1.00 0.00 C ATOM 388 C ARG A 28 -2.803 5.836 -0.224 1.00 0.00 C ATOM 389 O ARG A 28 -1.678 6.328 -0.314 1.00 0.00 O ATOM 390 CB ARG A 28 -4.870 6.919 0.680 1.00 0.00 C ATOM 391 CG ARG A 28 -6.058 7.837 0.445 1.00 0.00 C ATOM 392 CD ARG A 28 -5.670 9.300 0.602 1.00 0.00 C ATOM 393 NE ARG A 28 -6.836 10.155 0.810 1.00 0.00 N ATOM 394 CZ ARG A 28 -6.755 11.446 1.113 1.00 0.00 C ATOM 395 NH1 ARG A 28 -5.571 12.027 1.243 1.00 0.00 N ATOM 396 NH2 ARG A 28 -7.861 12.158 1.286 1.00 0.00 N ATOM 0 H ARG A 28 -5.794 5.721 -1.266 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.723 7.601 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.228 5.970 1.079 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.225 7.361 1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.456 7.670 -0.556 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.853 7.593 1.149 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.988 9.406 1.445 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.132 9.630 -0.287 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.762 9.738 0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.719 11.483 1.110 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.512 13.018 1.476 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.774 11.714 1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.798 13.149 1.519 1.00 0.00 H new ATOM 410 N HIS A 29 -3.017 4.588 0.181 1.00 0.00 N ATOM 411 CA HIS A 29 -1.916 3.705 0.551 1.00 0.00 C ATOM 412 C HIS A 29 -0.819 3.732 -0.509 1.00 0.00 C ATOM 413 O HIS A 29 0.349 3.972 -0.201 1.00 0.00 O ATOM 414 CB HIS A 29 -2.423 2.275 0.740 1.00 0.00 C ATOM 415 CG HIS A 29 -1.327 1.263 0.870 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.807 0.868 2.085 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.652 0.564 -0.072 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.141 -0.030 1.885 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.255 -0.232 0.584 1.00 0.00 N ATOM 0 H HIS A 29 -3.942 4.166 0.261 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.497 4.061 1.492 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.050 2.235 1.631 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.055 2.007 -0.107 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.108 1.215 2.996 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.799 0.621 -1.140 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.724 -0.516 2.654 1.00 0.00 H new ATOM 427 N ILE A 30 -1.202 3.485 -1.757 1.00 0.00 N ATOM 428 CA ILE A 30 -0.251 3.481 -2.861 1.00 0.00 C ATOM 429 C ILE A 30 0.531 4.789 -2.917 1.00 0.00 C ATOM 430 O ILE A 30 1.757 4.797 -2.802 1.00 0.00 O ATOM 431 CB ILE A 30 -0.957 3.260 -4.212 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.610 1.877 -4.250 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.031 3.418 -5.358 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.431 1.631 -5.497 1.00 0.00 C ATOM 0 H ILE A 30 -2.165 3.285 -2.029 1.00 0.00 H new ATOM 0 HA ILE A 30 0.438 2.656 -2.681 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.737 4.013 -4.325 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.833 1.115 -4.180 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.250 1.762 -3.375 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.483 3.259 -6.306 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.453 4.423 -5.338 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.831 2.686 -5.252 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.864 0.632 -5.456 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.230 2.370 -5.559 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.792 1.714 -6.376 1.00 0.00 H new ATOM 446 N TRP A 31 -0.186 5.893 -3.093 1.00 0.00 N ATOM 447 CA TRP A 31 0.441 7.208 -3.163 1.00 0.00 C ATOM 448 C TRP A 31 1.571 7.327 -2.146 1.00 0.00 C ATOM 449 O TRP A 31 2.597 7.951 -2.414 1.00 0.00 O ATOM 450 CB TRP A 31 -0.598 8.305 -2.919 1.00 0.00 C ATOM 451 CG TRP A 31 -1.277 8.768 -4.173 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.721 8.870 -5.416 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.638 9.192 -4.303 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.655 9.333 -6.311 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.839 9.537 -5.654 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.707 9.312 -3.411 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.065 9.995 -6.130 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.922 9.767 -3.885 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.094 10.103 -5.235 1.00 0.00 C ATOM 0 H TRP A 31 -1.201 5.904 -3.190 1.00 0.00 H new ATOM 0 HA TRP A 31 0.861 7.330 -4.161 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.350 7.935 -2.222 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.112 9.156 -2.442 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.302 8.623 -5.660 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.493 9.498 -7.304 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.585 9.054 -2.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.199 10.256 -7.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.754 9.866 -3.204 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.057 10.454 -5.575 1.00 0.00 H new ATOM 470 N ALA A 32 1.376 6.724 -0.977 1.00 0.00 N ATOM 471 CA ALA A 32 2.380 6.761 0.078 1.00 0.00 C ATOM 472 C ALA A 32 3.708 6.188 -0.407 1.00 0.00 C ATOM 473 O ALA A 32 4.767 6.778 -0.189 1.00 0.00 O ATOM 474 CB ALA A 32 1.889 5.999 1.300 1.00 0.00 C ATOM 0 H ALA A 32 0.532 6.204 -0.738 1.00 0.00 H new ATOM 0 HA ALA A 32 2.543 7.803 0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.649 6.035 2.081 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.970 6.455 1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.696 4.961 1.028 1.00 0.00 H new ATOM 480 N HIS A 33 3.644 5.035 -1.064 1.00 0.00 N ATOM 481 CA HIS A 33 4.843 4.382 -1.580 1.00 0.00 C ATOM 482 C HIS A 33 5.664 5.347 -2.429 1.00 0.00 C ATOM 483 O HIS A 33 6.894 5.321 -2.399 1.00 0.00 O ATOM 484 CB HIS A 33 4.464 3.153 -2.407 1.00 0.00 C ATOM 485 CG HIS A 33 4.070 1.970 -1.576 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.932 1.346 -0.699 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.897 1.299 -1.491 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.307 0.341 -0.112 1.00 0.00 C ATOM 489 NE2 HIS A 33 3.071 0.291 -0.574 1.00 0.00 N ATOM 0 H HIS A 33 2.776 4.533 -1.252 1.00 0.00 H new ATOM 0 HA HIS A 33 5.449 4.067 -0.731 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.639 3.412 -3.070 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.307 2.877 -3.040 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.900 1.618 -0.530 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.993 1.516 -2.041 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.735 -0.327 0.621 1.00 0.00 H new ATOM 497 N GLU A 34 4.976 6.197 -3.185 1.00 0.00 N ATOM 498 CA GLU A 34 5.643 7.169 -4.043 1.00 0.00 C ATOM 499 C GLU A 34 6.007 8.427 -3.259 1.00 0.00 C ATOM 500 O GLU A 34 5.914 9.540 -3.774 1.00 0.00 O ATOM 501 CB GLU A 34 4.748 7.534 -5.229 1.00 0.00 C ATOM 502 CG GLU A 34 4.312 6.336 -6.054 1.00 0.00 C ATOM 503 CD GLU A 34 3.045 5.692 -5.524 1.00 0.00 C ATOM 504 OE1 GLU A 34 1.954 6.256 -5.747 1.00 0.00 O ATOM 505 OE2 GLU A 34 3.146 4.624 -4.885 1.00 0.00 O ATOM 0 H GLU A 34 3.957 6.232 -3.221 1.00 0.00 H new ATOM 0 HA GLU A 34 6.562 6.716 -4.417 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.863 8.051 -4.859 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.280 8.234 -5.873 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.152 6.649 -7.086 1.00 0.00 H new ATOM 0 HG3 GLU A 34 5.113 5.597 -6.066 1.00 0.00 H new ATOM 512 N GLY A 35 6.422 8.239 -2.010 1.00 0.00 N ATOM 513 CA GLY A 35 6.793 9.367 -1.175 1.00 0.00 C ATOM 514 C GLY A 35 5.803 10.510 -1.271 1.00 0.00 C ATOM 515 O GLY A 35 6.176 11.640 -1.587 1.00 0.00 O ATOM 0 H GLY A 35 6.508 7.327 -1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.865 9.039 -0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.782 9.721 -1.467 1.00 0.00 H new ATOM 519 N VAL A 36 4.535 10.217 -0.998 1.00 0.00 N ATOM 520 CA VAL A 36 3.487 11.230 -1.056 1.00 0.00 C ATOM 521 C VAL A 36 2.533 11.101 0.126 1.00 0.00 C ATOM 522 O VAL A 36 2.247 9.997 0.589 1.00 0.00 O ATOM 523 CB VAL A 36 2.682 11.130 -2.365 1.00 0.00 C ATOM 524 CG1 VAL A 36 1.571 12.168 -2.389 1.00 0.00 C ATOM 525 CG2 VAL A 36 3.600 11.291 -3.568 1.00 0.00 C ATOM 0 H VAL A 36 4.209 9.287 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 36 3.982 12.201 -1.016 1.00 0.00 H new ATOM 0 HB VAL A 36 2.224 10.142 -2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.013 12.082 -3.321 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.899 12.001 -1.547 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.004 13.166 -2.316 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.015 11.218 -4.485 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.088 12.265 -3.526 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.356 10.506 -3.556 1.00 0.00 H new ATOM 535 N LYS A 37 2.042 12.237 0.610 1.00 0.00 N ATOM 536 CA LYS A 37 1.118 12.252 1.737 1.00 0.00 C ATOM 537 C LYS A 37 -0.290 11.873 1.291 1.00 0.00 C ATOM 538 O LYS A 37 -0.763 12.393 0.282 1.00 0.00 O ATOM 539 CB LYS A 37 1.102 13.636 2.390 1.00 0.00 C ATOM 540 CG LYS A 37 2.479 14.138 2.787 1.00 0.00 C ATOM 541 CD LYS A 37 3.005 13.411 4.014 1.00 0.00 C ATOM 542 CE LYS A 37 2.297 13.870 5.279 1.00 0.00 C ATOM 543 NZ LYS A 37 1.080 13.059 5.560 1.00 0.00 N ATOM 0 H LYS A 37 2.269 13.160 0.239 1.00 0.00 H new ATOM 0 HA LYS A 37 1.460 11.516 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.650 14.349 1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.467 13.603 3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.171 14.000 1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.433 15.208 2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.868 12.337 3.888 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.076 13.587 4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.982 13.801 6.124 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.019 14.919 5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.243 13.676 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.976 12.325 4.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.171 12.609 6.493 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.533 -0.819 -0.701 1.00 0.00 ZN