USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 402 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 Set 1.1: A 22 ASN :FLIP amide:sc= -7.76! C(o=-12!,f=-8.8!) USER MOD Set 1.2: A 29 GLN :FLIP amide:sc= -1.02 F(o=-11,f=-8.8) USER MOD Single : A 1 ASP N :NH3+ -119:sc= -7.44! (180deg=-7.77!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0243 USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= -0.0219 (180deg=-0.281) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -2.28 K(o=-2.3,f=-5.9!) USER MOD Single : A 42 ASN : amide:sc= -3.64! C(o=-3.6!,f=-3.5!) USER MOD Single : A 44 LYS NZ :NH3+ -130:sc= -5.98! (180deg=-6.21!) USER MOD Single : A 45 SER OG : rot 180:sc= -0.163 USER MOD Single : A 50 MET CE :methyl 172:sc= 0 (180deg=-0.0525) USER MOD Single : A 52 THR OG1 : rot 83:sc= 0.837 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.196 7.494 3.635 1.00 0.00 N ATOM 2 CA ASP A 1 -2.129 6.491 3.874 1.00 0.00 C ATOM 3 C ASP A 1 -2.669 5.100 3.691 1.00 0.00 C ATOM 4 O ASP A 1 -1.975 4.200 3.209 1.00 0.00 O ATOM 5 CB ASP A 1 -1.572 6.673 5.293 1.00 0.00 C ATOM 6 CG ASP A 1 -0.839 7.991 5.477 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.169 8.215 4.773 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.274 8.799 6.325 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.925 8.106 2.839 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.087 7.006 3.410 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.325 8.074 4.489 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.325 6.638 3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.392 6.616 6.009 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.893 5.851 5.519 1.00 0.00 H new ATOM 15 N PHE A 2 -3.909 4.940 4.115 1.00 0.00 N ATOM 16 CA PHE A 2 -4.602 3.692 4.064 1.00 0.00 C ATOM 17 C PHE A 2 -5.962 3.838 3.419 1.00 0.00 C ATOM 18 O PHE A 2 -6.481 2.882 2.835 1.00 0.00 O ATOM 19 CB PHE A 2 -4.783 3.222 5.485 1.00 0.00 C ATOM 20 CG PHE A 2 -3.566 2.706 6.178 1.00 0.00 C ATOM 21 CD1 PHE A 2 -2.498 3.535 6.479 1.00 0.00 C ATOM 22 CD2 PHE A 2 -3.512 1.382 6.548 1.00 0.00 C ATOM 23 CE1 PHE A 2 -1.392 3.043 7.132 1.00 0.00 C ATOM 24 CE2 PHE A 2 -2.420 0.880 7.201 1.00 0.00 C ATOM 25 CZ PHE A 2 -1.350 1.711 7.497 1.00 0.00 C ATOM 0 H PHE A 2 -4.464 5.699 4.511 1.00 0.00 H new ATOM 0 HA PHE A 2 -4.026 2.983 3.470 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -5.182 4.051 6.070 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -5.537 2.435 5.490 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.534 4.577 6.198 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.343 0.731 6.320 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.561 3.694 7.358 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.391 -0.161 7.486 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.486 1.318 8.012 1.00 0.00 H new ATOM 35 N CYS A 3 -6.563 5.020 3.589 1.00 0.00 N ATOM 36 CA CYS A 3 -7.905 5.261 3.092 1.00 0.00 C ATOM 37 C CYS A 3 -8.071 6.560 2.288 1.00 0.00 C ATOM 38 O CYS A 3 -9.056 6.677 1.557 1.00 0.00 O ATOM 39 CB CYS A 3 -8.848 5.283 4.288 1.00 0.00 C ATOM 40 SG CYS A 3 -8.595 3.917 5.474 1.00 0.00 S ATOM 0 H CYS A 3 -6.138 5.815 4.065 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.134 4.458 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.727 6.231 4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.875 5.248 3.926 1.00 0.00 H new ATOM 45 N LEU A 4 -7.155 7.548 2.417 1.00 0.00 N ATOM 46 CA LEU A 4 -7.306 8.813 1.674 1.00 0.00 C ATOM 47 C LEU A 4 -5.978 9.475 1.383 1.00 0.00 C ATOM 48 O LEU A 4 -5.657 9.766 0.227 1.00 0.00 O ATOM 49 CB LEU A 4 -8.215 9.807 2.422 1.00 0.00 C ATOM 50 CG LEU A 4 -8.167 9.727 3.950 1.00 0.00 C ATOM 51 CD1 LEU A 4 -8.263 11.115 4.563 1.00 0.00 C ATOM 52 CD2 LEU A 4 -9.307 8.849 4.444 1.00 0.00 C ATOM 0 H LEU A 4 -6.328 7.495 3.011 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.771 8.545 0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.943 10.818 2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.243 9.644 2.100 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.216 9.290 4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.227 11.036 5.650 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.429 11.725 4.216 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.202 11.581 4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.276 8.790 5.532 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.259 9.278 4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.204 7.849 4.023 1.00 0.00 H new ATOM 64 N GLU A 5 -5.226 9.715 2.450 1.00 0.00 N ATOM 65 CA GLU A 5 -3.919 10.351 2.394 1.00 0.00 C ATOM 66 C GLU A 5 -2.988 9.642 1.387 1.00 0.00 C ATOM 67 O GLU A 5 -3.184 8.457 1.121 1.00 0.00 O ATOM 68 CB GLU A 5 -3.342 10.330 3.799 1.00 0.00 C ATOM 69 CG GLU A 5 -3.805 11.488 4.673 1.00 0.00 C ATOM 70 CD GLU A 5 -3.214 11.443 6.071 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.493 10.472 6.807 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.470 12.380 6.430 1.00 0.00 O ATOM 0 H GLU A 5 -5.515 9.467 3.396 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.014 11.378 2.043 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.617 9.392 4.280 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.254 10.348 3.735 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.529 12.429 4.197 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.893 11.472 4.743 1.00 0.00 H new ATOM 79 N PRO A 6 -1.992 10.364 0.782 1.00 0.00 N ATOM 80 CA PRO A 6 -1.069 9.801 -0.235 1.00 0.00 C ATOM 81 C PRO A 6 -0.435 8.436 0.135 1.00 0.00 C ATOM 82 O PRO A 6 0.547 8.386 0.886 1.00 0.00 O ATOM 83 CB PRO A 6 0.017 10.882 -0.392 1.00 0.00 C ATOM 84 CG PRO A 6 -0.240 11.876 0.688 1.00 0.00 C ATOM 85 CD PRO A 6 -1.704 11.793 0.995 1.00 0.00 C ATOM 0 HA PRO A 6 -1.617 9.578 -1.150 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.014 10.451 -0.298 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.036 11.350 -1.375 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.356 11.652 1.573 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.033 12.881 0.365 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.923 12.104 2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.294 12.429 0.335 1.00 0.00 H new ATOM 93 N PRO A 7 -0.991 7.294 -0.398 1.00 0.00 N ATOM 94 CA PRO A 7 -0.466 5.934 -0.126 1.00 0.00 C ATOM 95 C PRO A 7 0.987 5.756 -0.589 1.00 0.00 C ATOM 96 O PRO A 7 1.337 6.132 -1.711 1.00 0.00 O ATOM 97 CB PRO A 7 -1.404 5.019 -0.928 1.00 0.00 C ATOM 98 CG PRO A 7 -2.636 5.814 -1.133 1.00 0.00 C ATOM 99 CD PRO A 7 -2.171 7.229 -1.296 1.00 0.00 C ATOM 0 HA PRO A 7 -0.447 5.716 0.942 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.957 4.733 -1.880 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.615 4.098 -0.385 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.181 5.475 -2.014 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.312 5.718 -0.284 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.905 7.451 -2.330 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.941 7.944 -1.005 1.00 0.00 H new ATOM 107 N TYR A 8 1.826 5.201 0.302 1.00 0.00 N ATOM 108 CA TYR A 8 3.255 4.981 0.030 1.00 0.00 C ATOM 109 C TYR A 8 3.484 3.889 -1.021 1.00 0.00 C ATOM 110 O TYR A 8 3.033 2.752 -0.858 1.00 0.00 O ATOM 111 CB TYR A 8 3.994 4.622 1.331 1.00 0.00 C ATOM 112 CG TYR A 8 4.099 5.764 2.332 1.00 0.00 C ATOM 113 CD1 TYR A 8 2.971 6.294 2.956 1.00 0.00 C ATOM 114 CD2 TYR A 8 5.336 6.312 2.651 1.00 0.00 C ATOM 115 CE1 TYR A 8 3.076 7.330 3.863 1.00 0.00 C ATOM 116 CE2 TYR A 8 5.448 7.349 3.557 1.00 0.00 C ATOM 117 CZ TYR A 8 4.316 7.855 4.161 1.00 0.00 C ATOM 118 OH TYR A 8 4.424 8.887 5.064 1.00 0.00 O ATOM 0 H TYR A 8 1.533 4.893 1.229 1.00 0.00 H new ATOM 0 HA TYR A 8 3.654 5.912 -0.373 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.482 3.785 1.806 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.999 4.281 1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.997 5.887 2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 8 6.226 5.920 2.182 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.191 7.727 4.337 1.00 0.00 H new ATOM 0 HE2 TYR A 8 6.418 7.762 3.791 1.00 0.00 H new ATOM 0 HH TYR A 8 5.366 9.139 5.162 1.00 0.00 H new ATOM 128 N THR A 9 4.181 4.259 -2.102 1.00 0.00 N ATOM 129 CA THR A 9 4.467 3.329 -3.202 1.00 0.00 C ATOM 130 C THR A 9 5.951 2.957 -3.295 1.00 0.00 C ATOM 131 O THR A 9 6.294 1.974 -3.959 1.00 0.00 O ATOM 132 CB THR A 9 3.998 3.920 -4.539 1.00 0.00 C ATOM 133 OG1 THR A 9 4.509 5.229 -4.720 1.00 0.00 O ATOM 134 CG2 THR A 9 2.491 3.986 -4.678 1.00 0.00 C ATOM 0 H THR A 9 4.558 5.197 -2.239 1.00 0.00 H new ATOM 0 HA THR A 9 3.915 2.414 -2.987 1.00 0.00 H new ATOM 0 HB THR A 9 4.382 3.240 -5.300 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.199 5.585 -5.579 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.233 4.414 -5.647 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.074 2.982 -4.603 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.079 4.610 -3.885 1.00 0.00 H new ATOM 142 N GLY A 10 6.825 3.738 -2.642 1.00 0.00 N ATOM 143 CA GLY A 10 8.256 3.450 -2.686 1.00 0.00 C ATOM 144 C GLY A 10 9.074 4.211 -1.643 1.00 0.00 C ATOM 145 O GLY A 10 9.948 4.994 -2.024 1.00 0.00 O ATOM 0 H GLY A 10 6.568 4.556 -2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.406 2.380 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.635 3.693 -3.679 1.00 0.00 H new ATOM 149 N PRO A 11 8.829 4.012 -0.309 1.00 0.00 N ATOM 150 CA PRO A 11 9.578 4.708 0.751 1.00 0.00 C ATOM 151 C PRO A 11 10.959 4.085 1.033 1.00 0.00 C ATOM 152 O PRO A 11 11.922 4.812 1.294 1.00 0.00 O ATOM 153 CB PRO A 11 8.670 4.586 1.988 1.00 0.00 C ATOM 154 CG PRO A 11 7.444 3.850 1.542 1.00 0.00 C ATOM 155 CD PRO A 11 7.814 3.122 0.284 1.00 0.00 C ATOM 0 HA PRO A 11 9.796 5.737 0.464 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.176 4.048 2.790 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.412 5.570 2.379 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.111 3.152 2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 11 6.621 4.542 1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.215 2.130 0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.956 2.988 -0.375 1.00 0.00 H new ATOM 163 N CYS A 12 11.045 2.743 0.978 1.00 0.00 N ATOM 164 CA CYS A 12 12.308 2.033 1.227 1.00 0.00 C ATOM 165 C CYS A 12 12.846 1.372 -0.056 1.00 0.00 C ATOM 166 O CYS A 12 13.945 1.703 -0.509 1.00 0.00 O ATOM 167 CB CYS A 12 12.133 0.980 2.336 1.00 0.00 C ATOM 168 SG CYS A 12 11.682 1.641 3.982 1.00 0.00 S ATOM 0 H CYS A 12 10.256 2.133 0.764 1.00 0.00 H new ATOM 0 HA CYS A 12 13.039 2.771 1.557 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.364 0.273 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.063 0.419 2.431 1.00 0.00 H new ATOM 173 N ARG A 13 12.064 0.435 -0.633 1.00 0.00 N ATOM 174 CA ARG A 13 12.443 -0.284 -1.856 1.00 0.00 C ATOM 175 C ARG A 13 12.090 0.527 -3.119 1.00 0.00 C ATOM 176 O ARG A 13 12.069 1.760 -3.079 1.00 0.00 O ATOM 177 CB ARG A 13 11.763 -1.670 -1.913 1.00 0.00 C ATOM 178 CG ARG A 13 12.221 -2.654 -0.841 1.00 0.00 C ATOM 179 CD ARG A 13 11.875 -4.098 -1.206 1.00 0.00 C ATOM 180 NE ARG A 13 10.431 -4.327 -1.412 1.00 0.00 N ATOM 181 CZ ARG A 13 9.895 -5.507 -1.755 1.00 0.00 C ATOM 182 NH1 ARG A 13 10.655 -6.589 -1.910 1.00 0.00 N ATOM 183 NH2 ARG A 13 8.586 -5.605 -1.941 1.00 0.00 N ATOM 0 H ARG A 13 11.155 0.160 -0.261 1.00 0.00 H new ATOM 0 HA ARG A 13 13.524 -0.422 -1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.685 -1.534 -1.824 1.00 0.00 H new ATOM 0 HB3 ARG A 13 11.949 -2.110 -2.893 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.298 -2.563 -0.701 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.754 -2.398 0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.411 -4.372 -2.115 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.230 -4.759 -0.415 1.00 0.00 H new ATOM 0 HE ARG A 13 9.800 -3.536 -1.285 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.663 -6.529 -1.767 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.229 -7.478 -2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.991 -4.785 -1.823 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.174 -6.501 -2.202 1.00 0.00 H new ATOM 197 N ALA A 14 11.824 -0.181 -4.237 1.00 0.00 N ATOM 198 CA ALA A 14 11.482 0.441 -5.513 1.00 0.00 C ATOM 199 C ALA A 14 10.008 0.875 -5.571 1.00 0.00 C ATOM 200 O ALA A 14 9.670 1.969 -5.110 1.00 0.00 O ATOM 201 CB ALA A 14 11.843 -0.500 -6.663 1.00 0.00 C ATOM 0 H ALA A 14 11.843 -1.200 -4.270 1.00 0.00 H new ATOM 0 HA ALA A 14 12.069 1.354 -5.614 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.585 -0.030 -7.612 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.913 -0.709 -6.640 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.289 -1.433 -6.558 1.00 0.00 H new ATOM 207 N ALA A 15 9.138 0.018 -6.138 1.00 0.00 N ATOM 208 CA ALA A 15 7.706 0.305 -6.262 1.00 0.00 C ATOM 209 C ALA A 15 6.909 -0.956 -6.596 1.00 0.00 C ATOM 210 O ALA A 15 7.121 -1.581 -7.641 1.00 0.00 O ATOM 211 CB ALA A 15 7.441 1.383 -7.317 1.00 0.00 C ATOM 0 H ALA A 15 9.411 -0.887 -6.520 1.00 0.00 H new ATOM 0 HA ALA A 15 7.373 0.678 -5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.369 1.572 -7.383 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.954 2.302 -7.035 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.810 1.044 -8.285 1.00 0.00 H new ATOM 217 N ILE A 16 5.992 -1.312 -5.694 1.00 0.00 N ATOM 218 CA ILE A 16 5.134 -2.488 -5.855 1.00 0.00 C ATOM 219 C ILE A 16 3.664 -2.031 -5.701 1.00 0.00 C ATOM 220 O ILE A 16 3.383 -1.136 -4.894 1.00 0.00 O ATOM 221 CB ILE A 16 5.516 -3.598 -4.823 1.00 0.00 C ATOM 222 CG1 ILE A 16 7.038 -3.852 -4.812 1.00 0.00 C ATOM 223 CG2 ILE A 16 4.786 -4.909 -5.103 1.00 0.00 C ATOM 224 CD1 ILE A 16 7.785 -3.072 -3.745 1.00 0.00 C ATOM 0 H ILE A 16 5.823 -0.794 -4.832 1.00 0.00 H new ATOM 0 HA ILE A 16 5.270 -2.929 -6.843 1.00 0.00 H new ATOM 0 HB ILE A 16 5.207 -3.231 -3.844 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.218 -4.917 -4.662 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.446 -3.594 -5.789 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.079 -5.654 -4.363 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.710 -4.746 -5.046 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.047 -5.265 -6.100 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.848 -3.304 -3.802 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.638 -2.004 -3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.406 -3.347 -2.761 1.00 0.00 H new ATOM 236 N ILE A 17 2.750 -2.587 -6.519 1.00 0.00 N ATOM 237 CA ILE A 17 1.338 -2.152 -6.511 1.00 0.00 C ATOM 238 C ILE A 17 0.308 -3.259 -6.225 1.00 0.00 C ATOM 239 O ILE A 17 0.536 -4.453 -6.426 1.00 0.00 O ATOM 240 CB ILE A 17 1.020 -1.477 -7.886 1.00 0.00 C ATOM 241 CG1 ILE A 17 -0.226 -0.589 -7.852 1.00 0.00 C ATOM 242 CG2 ILE A 17 0.901 -2.494 -9.026 1.00 0.00 C ATOM 243 CD1 ILE A 17 0.085 0.847 -7.521 1.00 0.00 C ATOM 0 H ILE A 17 2.959 -3.329 -7.187 1.00 0.00 H new ATOM 0 HA ILE A 17 1.239 -1.457 -5.677 1.00 0.00 H new ATOM 0 HB ILE A 17 1.879 -0.835 -8.082 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.724 -0.633 -8.821 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.926 -0.983 -7.115 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.680 -1.972 -9.957 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.840 -3.037 -9.129 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.098 -3.197 -8.804 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.838 1.426 -7.512 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.557 0.900 -6.540 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.762 1.255 -8.272 1.00 0.00 H new ATOM 255 N ARG A 18 -0.850 -2.750 -5.800 1.00 0.00 N ATOM 256 CA ARG A 18 -2.085 -3.498 -5.484 1.00 0.00 C ATOM 257 C ARG A 18 -3.186 -2.499 -5.104 1.00 0.00 C ATOM 258 O ARG A 18 -3.146 -1.373 -5.574 1.00 0.00 O ATOM 259 CB ARG A 18 -1.925 -4.599 -4.410 1.00 0.00 C ATOM 260 CG ARG A 18 -1.617 -5.998 -4.955 1.00 0.00 C ATOM 261 CD ARG A 18 -2.709 -6.544 -5.879 1.00 0.00 C ATOM 262 NE ARG A 18 -2.695 -5.902 -7.201 1.00 0.00 N ATOM 263 CZ ARG A 18 -3.515 -6.215 -8.215 1.00 0.00 C ATOM 264 NH1 ARG A 18 -4.431 -7.173 -8.093 1.00 0.00 N ATOM 265 NH2 ARG A 18 -3.414 -5.560 -9.364 1.00 0.00 N ATOM 0 H ARG A 18 -0.966 -1.747 -5.656 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.359 -4.048 -6.384 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.126 -4.307 -3.729 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.842 -4.648 -3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.673 -5.968 -5.499 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.482 -6.684 -4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.576 -7.619 -5.999 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.684 -6.393 -5.415 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.010 -5.163 -7.359 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.519 -7.685 -7.215 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.045 -7.395 -8.877 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.716 -4.824 -9.472 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.034 -5.792 -10.140 1.00 0.00 H new ATOM 279 N TYR A 19 -4.186 -2.912 -4.309 1.00 0.00 N ATOM 280 CA TYR A 19 -5.316 -2.049 -3.970 1.00 0.00 C ATOM 281 C TYR A 19 -5.188 -1.269 -2.662 1.00 0.00 C ATOM 282 O TYR A 19 -4.828 -1.825 -1.613 1.00 0.00 O ATOM 283 CB TYR A 19 -6.581 -2.929 -3.926 1.00 0.00 C ATOM 284 CG TYR A 19 -7.046 -3.501 -5.270 1.00 0.00 C ATOM 285 CD1 TYR A 19 -6.223 -3.518 -6.400 1.00 0.00 C ATOM 286 CD2 TYR A 19 -8.325 -4.033 -5.396 1.00 0.00 C ATOM 287 CE1 TYR A 19 -6.658 -4.043 -7.599 1.00 0.00 C ATOM 288 CE2 TYR A 19 -8.767 -4.562 -6.595 1.00 0.00 C ATOM 289 CZ TYR A 19 -7.930 -4.564 -7.693 1.00 0.00 C ATOM 290 OH TYR A 19 -8.370 -5.090 -8.886 1.00 0.00 O ATOM 0 H TYR A 19 -4.230 -3.841 -3.891 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.359 -1.280 -4.741 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.399 -3.759 -3.243 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.395 -2.341 -3.502 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.225 -3.111 -6.333 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.985 -4.033 -4.541 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.005 -4.046 -8.459 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.763 -4.972 -6.672 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.288 -5.416 -8.781 1.00 0.00 H new ATOM 300 N PHE A 20 -5.565 0.029 -2.755 1.00 0.00 N ATOM 301 CA PHE A 20 -5.607 0.949 -1.623 1.00 0.00 C ATOM 302 C PHE A 20 -7.029 1.530 -1.558 1.00 0.00 C ATOM 303 O PHE A 20 -7.770 1.423 -2.529 1.00 0.00 O ATOM 304 CB PHE A 20 -4.486 2.020 -1.751 1.00 0.00 C ATOM 305 CG PHE A 20 -4.782 3.382 -2.327 1.00 0.00 C ATOM 306 CD1 PHE A 20 -5.651 4.259 -1.708 1.00 0.00 C ATOM 307 CD2 PHE A 20 -4.129 3.793 -3.462 1.00 0.00 C ATOM 308 CE1 PHE A 20 -5.869 5.520 -2.219 1.00 0.00 C ATOM 309 CE2 PHE A 20 -4.338 5.051 -3.988 1.00 0.00 C ATOM 310 CZ PHE A 20 -5.212 5.919 -3.361 1.00 0.00 C ATOM 0 H PHE A 20 -5.850 0.459 -3.635 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.404 0.444 -0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.077 2.176 -0.753 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.692 1.582 -2.356 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.167 3.952 -0.810 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.440 3.120 -3.951 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.554 6.194 -1.725 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.821 5.356 -4.886 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.379 6.906 -3.765 1.00 0.00 H new ATOM 320 N TYR A 21 -7.417 2.128 -0.432 1.00 0.00 N ATOM 321 CA TYR A 21 -8.761 2.705 -0.310 1.00 0.00 C ATOM 322 C TYR A 21 -8.688 4.204 -0.595 1.00 0.00 C ATOM 323 O TYR A 21 -7.884 4.903 0.019 1.00 0.00 O ATOM 324 CB TYR A 21 -9.340 2.448 1.093 1.00 0.00 C ATOM 325 CG TYR A 21 -10.828 2.736 1.226 1.00 0.00 C ATOM 326 CD1 TYR A 21 -11.780 1.892 0.659 1.00 0.00 C ATOM 327 CD2 TYR A 21 -11.276 3.858 1.911 1.00 0.00 C ATOM 328 CE1 TYR A 21 -13.131 2.158 0.777 1.00 0.00 C ATOM 329 CE2 TYR A 21 -12.626 4.130 2.033 1.00 0.00 C ATOM 330 CZ TYR A 21 -13.548 3.278 1.465 1.00 0.00 C ATOM 331 OH TYR A 21 -14.893 3.547 1.583 1.00 0.00 O ATOM 0 H TYR A 21 -6.833 2.226 0.398 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.423 2.230 -1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.159 1.407 1.361 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.799 3.061 1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -11.457 1.015 0.118 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.557 4.530 2.356 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -13.856 1.492 0.333 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.956 5.006 2.571 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.018 4.372 2.098 1.00 0.00 H new ATOM 341 N ASN A 22 -9.510 4.694 -1.530 1.00 0.00 N ATOM 342 CA ASN A 22 -9.501 6.102 -1.869 1.00 0.00 C ATOM 343 C ASN A 22 -10.793 6.744 -1.355 1.00 0.00 C ATOM 344 O ASN A 22 -11.888 6.418 -1.827 1.00 0.00 O ATOM 345 CB ASN A 22 -9.320 6.271 -3.372 1.00 0.00 C ATOM 346 CG ASN A 22 -9.075 7.705 -3.803 1.00 0.00 C ATOM 347 OD1 ASN A 22 -9.955 8.222 -4.650 1.00 0.00 O flip ATOM 348 ND2 ASN A 22 -8.106 8.336 -3.382 1.00 0.00 N flip ATOM 0 H ASN A 22 -10.181 4.133 -2.056 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.663 6.609 -1.391 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.482 5.655 -3.699 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -10.209 5.896 -3.880 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.455 7.897 -2.731 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.954 9.298 -3.684 1.00 0.00 H new ATOM 355 N ALA A 23 -10.657 7.623 -0.351 1.00 0.00 N ATOM 356 CA ALA A 23 -11.801 8.287 0.284 1.00 0.00 C ATOM 357 C ALA A 23 -12.427 9.398 -0.575 1.00 0.00 C ATOM 358 O ALA A 23 -13.116 10.285 -0.055 1.00 0.00 O ATOM 359 CB ALA A 23 -11.392 8.825 1.649 1.00 0.00 C ATOM 0 H ALA A 23 -9.754 7.891 0.041 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.578 7.531 0.400 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.245 9.317 2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.058 8.001 2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.580 9.542 1.529 1.00 0.00 H new ATOM 365 N LYS A 24 -12.222 9.321 -1.896 1.00 0.00 N ATOM 366 CA LYS A 24 -12.802 10.293 -2.821 1.00 0.00 C ATOM 367 C LYS A 24 -14.217 9.888 -3.203 1.00 0.00 C ATOM 368 O LYS A 24 -14.989 10.680 -3.751 1.00 0.00 O ATOM 369 CB LYS A 24 -11.936 10.468 -4.076 1.00 0.00 C ATOM 370 CG LYS A 24 -10.793 11.486 -3.935 1.00 0.00 C ATOM 371 CD LYS A 24 -9.629 10.987 -3.068 1.00 0.00 C ATOM 372 CE LYS A 24 -9.796 11.348 -1.592 1.00 0.00 C ATOM 373 NZ LYS A 24 -9.715 12.818 -1.356 1.00 0.00 N ATOM 0 H LYS A 24 -11.660 8.597 -2.344 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.838 11.254 -2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -11.511 9.501 -4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.577 10.775 -4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.415 11.735 -4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.188 12.406 -3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.546 9.905 -3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.697 11.413 -3.439 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.757 10.978 -1.236 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.025 10.846 -1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.477 12.997 -0.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.979 13.228 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.632 13.256 -1.577 1.00 0.00 H new ATOM 387 N ALA A 25 -14.519 8.629 -2.903 1.00 0.00 N ATOM 388 CA ALA A 25 -15.816 8.008 -3.182 1.00 0.00 C ATOM 389 C ALA A 25 -16.026 6.748 -2.355 1.00 0.00 C ATOM 390 O ALA A 25 -17.144 6.231 -2.257 1.00 0.00 O ATOM 391 CB ALA A 25 -15.874 7.621 -4.648 1.00 0.00 C ATOM 0 H ALA A 25 -13.859 7.997 -2.450 1.00 0.00 H new ATOM 0 HA ALA A 25 -16.592 8.730 -2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -16.837 7.158 -4.864 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -15.753 8.512 -5.265 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -15.074 6.915 -4.870 1.00 0.00 H new ATOM 397 N GLY A 26 -14.915 6.216 -1.859 1.00 0.00 N ATOM 398 CA GLY A 26 -14.908 4.971 -1.153 1.00 0.00 C ATOM 399 C GLY A 26 -14.475 3.906 -2.138 1.00 0.00 C ATOM 400 O GLY A 26 -14.788 2.722 -1.993 1.00 0.00 O ATOM 0 H GLY A 26 -13.996 6.650 -1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.225 5.013 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.898 4.748 -0.754 1.00 0.00 H new ATOM 404 N LEU A 27 -13.772 4.396 -3.178 1.00 0.00 N ATOM 405 CA LEU A 27 -13.284 3.586 -4.277 1.00 0.00 C ATOM 406 C LEU A 27 -11.883 3.063 -4.005 1.00 0.00 C ATOM 407 O LEU A 27 -11.023 3.807 -3.540 1.00 0.00 O ATOM 408 CB LEU A 27 -13.346 4.390 -5.597 1.00 0.00 C ATOM 409 CG LEU A 27 -12.657 5.774 -5.617 1.00 0.00 C ATOM 410 CD1 LEU A 27 -11.190 5.630 -5.993 1.00 0.00 C ATOM 411 CD2 LEU A 27 -13.347 6.690 -6.614 1.00 0.00 C ATOM 0 H LEU A 27 -13.531 5.383 -3.266 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.931 2.714 -4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.902 3.781 -6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.395 4.532 -5.857 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.729 6.208 -4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.719 6.613 -6.003 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.688 4.994 -5.264 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.111 5.180 -6.982 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.852 7.661 -6.618 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -13.293 6.250 -7.610 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.392 6.816 -6.330 1.00 0.00 H new ATOM 423 N CYS A 28 -11.665 1.777 -4.291 1.00 0.00 N ATOM 424 CA CYS A 28 -10.378 1.149 -4.074 1.00 0.00 C ATOM 425 C CYS A 28 -9.414 1.452 -5.208 1.00 0.00 C ATOM 426 O CYS A 28 -9.645 1.115 -6.375 1.00 0.00 O ATOM 427 CB CYS A 28 -10.564 -0.343 -3.897 1.00 0.00 C ATOM 428 SG CYS A 28 -11.811 -0.785 -2.643 1.00 0.00 S ATOM 0 H CYS A 28 -12.375 1.154 -4.676 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.939 1.560 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -10.853 -0.780 -4.853 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.609 -0.788 -3.619 1.00 0.00 H new ATOM 433 N GLN A 29 -8.352 2.127 -4.816 1.00 0.00 N ATOM 434 CA GLN A 29 -7.298 2.566 -5.698 1.00 0.00 C ATOM 435 C GLN A 29 -6.108 1.579 -5.704 1.00 0.00 C ATOM 436 O GLN A 29 -6.325 0.369 -5.585 1.00 0.00 O ATOM 437 CB GLN A 29 -6.951 4.002 -5.300 1.00 0.00 C ATOM 438 CG GLN A 29 -7.421 5.039 -6.310 1.00 0.00 C ATOM 439 CD GLN A 29 -6.513 6.254 -6.385 1.00 0.00 C ATOM 440 OE1 GLN A 29 -7.074 7.430 -6.136 1.00 0.00 O flip ATOM 441 NE2 GLN A 29 -5.321 6.138 -6.674 1.00 0.00 N flip ATOM 0 H GLN A 29 -8.197 2.392 -3.843 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.617 2.571 -6.740 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.399 4.221 -4.331 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.871 4.087 -5.179 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.481 4.576 -7.295 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.429 5.362 -6.048 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.928 5.215 -6.858 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.727 6.965 -6.729 1.00 0.00 H new ATOM 450 N THR A 30 -4.869 2.073 -5.898 1.00 0.00 N ATOM 451 CA THR A 30 -3.667 1.195 -5.988 1.00 0.00 C ATOM 452 C THR A 30 -2.381 1.838 -5.441 1.00 0.00 C ATOM 453 O THR A 30 -2.217 3.058 -5.530 1.00 0.00 O ATOM 454 CB THR A 30 -3.411 0.798 -7.456 1.00 0.00 C ATOM 455 OG1 THR A 30 -3.373 1.942 -8.291 1.00 0.00 O ATOM 456 CG2 THR A 30 -4.439 -0.159 -8.033 1.00 0.00 C ATOM 0 H THR A 30 -4.667 3.068 -5.996 1.00 0.00 H new ATOM 0 HA THR A 30 -3.894 0.328 -5.368 1.00 0.00 H new ATOM 0 HB THR A 30 -2.449 0.286 -7.435 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.208 1.666 -9.217 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.184 -0.386 -9.068 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.446 -1.080 -7.450 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.426 0.301 -7.995 1.00 0.00 H new ATOM 464 N PHE A 31 -1.439 0.992 -4.908 1.00 0.00 N ATOM 465 CA PHE A 31 -0.125 1.496 -4.375 1.00 0.00 C ATOM 466 C PHE A 31 0.791 0.416 -3.742 1.00 0.00 C ATOM 467 O PHE A 31 1.977 0.675 -3.526 1.00 0.00 O ATOM 468 CB PHE A 31 -0.362 2.537 -3.241 1.00 0.00 C ATOM 469 CG PHE A 31 -0.640 1.902 -1.888 1.00 0.00 C ATOM 470 CD1 PHE A 31 -1.686 1.006 -1.726 1.00 0.00 C ATOM 471 CD2 PHE A 31 0.166 2.178 -0.797 1.00 0.00 C ATOM 472 CE1 PHE A 31 -1.926 0.405 -0.516 1.00 0.00 C ATOM 473 CE2 PHE A 31 -0.073 1.583 0.426 1.00 0.00 C ATOM 474 CZ PHE A 31 -1.120 0.695 0.564 1.00 0.00 C ATOM 0 H PHE A 31 -1.560 -0.018 -4.837 1.00 0.00 H new ATOM 0 HA PHE A 31 0.366 1.906 -5.258 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.514 3.180 -3.159 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.202 3.176 -3.514 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.323 0.777 -2.567 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.991 2.867 -0.904 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.744 -0.293 -0.410 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.558 1.812 1.272 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.308 0.227 1.519 1.00 0.00 H new ATOM 484 N VAL A 32 0.174 -0.697 -3.313 1.00 0.00 N ATOM 485 CA VAL A 32 0.825 -1.774 -2.502 1.00 0.00 C ATOM 486 C VAL A 32 1.789 -1.194 -1.467 1.00 0.00 C ATOM 487 O VAL A 32 1.432 -1.016 -0.299 1.00 0.00 O ATOM 488 CB VAL A 32 1.501 -2.964 -3.285 1.00 0.00 C ATOM 489 CG1 VAL A 32 2.905 -3.325 -2.780 1.00 0.00 C ATOM 490 CG2 VAL A 32 0.662 -4.203 -3.128 1.00 0.00 C ATOM 0 H VAL A 32 -0.807 -0.890 -3.516 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.027 -2.243 -2.009 1.00 0.00 H new ATOM 0 HB VAL A 32 1.581 -2.626 -4.318 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.302 -4.152 -3.369 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.561 -2.460 -2.880 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.850 -3.620 -1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.127 -5.028 -3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.585 -4.459 -2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.334 -4.021 -3.531 1.00 0.00 H new ATOM 500 N TYR A 33 3.024 -0.977 -1.929 1.00 0.00 N ATOM 501 CA TYR A 33 4.141 -0.505 -1.125 1.00 0.00 C ATOM 502 C TYR A 33 5.444 -0.565 -1.924 1.00 0.00 C ATOM 503 O TYR A 33 5.526 -1.249 -2.948 1.00 0.00 O ATOM 504 CB TYR A 33 4.167 -1.379 0.144 1.00 0.00 C ATOM 505 CG TYR A 33 5.300 -2.336 0.348 1.00 0.00 C ATOM 506 CD1 TYR A 33 5.360 -3.503 -0.382 1.00 0.00 C ATOM 507 CD2 TYR A 33 6.236 -2.117 1.314 1.00 0.00 C ATOM 508 CE1 TYR A 33 6.351 -4.431 -0.160 1.00 0.00 C ATOM 509 CE2 TYR A 33 7.219 -3.034 1.560 1.00 0.00 C ATOM 510 CZ TYR A 33 7.283 -4.193 0.821 1.00 0.00 C ATOM 511 OH TYR A 33 8.272 -5.117 1.070 1.00 0.00 O ATOM 0 H TYR A 33 3.276 -1.132 -2.905 1.00 0.00 H new ATOM 0 HA TYR A 33 4.027 0.542 -0.842 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.144 -0.710 1.004 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.242 -1.956 0.164 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.616 -3.693 -1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.200 -1.206 1.893 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.396 -5.335 -0.749 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.947 -2.849 2.336 1.00 0.00 H new ATOM 0 HH TYR A 33 8.848 -4.793 1.794 1.00 0.00 H new ATOM 521 N GLY A 34 6.451 0.147 -1.431 1.00 0.00 N ATOM 522 CA GLY A 34 7.748 0.173 -2.061 1.00 0.00 C ATOM 523 C GLY A 34 8.840 0.145 -1.024 1.00 0.00 C ATOM 524 O GLY A 34 9.645 1.073 -0.941 1.00 0.00 O ATOM 0 H GLY A 34 6.383 0.717 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.851 -0.682 -2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.843 1.070 -2.673 1.00 0.00 H new ATOM 528 N GLY A 35 8.829 -0.916 -0.212 1.00 0.00 N ATOM 529 CA GLY A 35 9.793 -1.070 0.863 1.00 0.00 C ATOM 530 C GLY A 35 9.203 -0.660 2.198 1.00 0.00 C ATOM 531 O GLY A 35 8.113 -0.083 2.231 1.00 0.00 O ATOM 0 H GLY A 35 8.157 -1.680 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.122 -2.108 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.675 -0.465 0.652 1.00 0.00 H new ATOM 535 N CYS A 36 9.923 -0.961 3.302 1.00 0.00 N ATOM 536 CA CYS A 36 9.489 -0.632 4.684 1.00 0.00 C ATOM 537 C CYS A 36 8.548 -1.730 5.232 1.00 0.00 C ATOM 538 O CYS A 36 8.509 -2.834 4.678 1.00 0.00 O ATOM 539 CB CYS A 36 8.813 0.757 4.736 1.00 0.00 C ATOM 540 SG CYS A 36 9.701 2.086 3.837 1.00 0.00 S ATOM 0 H CYS A 36 10.823 -1.440 3.263 1.00 0.00 H new ATOM 0 HA CYS A 36 10.373 -0.593 5.320 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.807 0.670 4.325 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.706 1.054 5.779 1.00 0.00 H new ATOM 545 N ARG A 37 7.783 -1.431 6.313 1.00 0.00 N ATOM 546 CA ARG A 37 6.845 -2.402 6.914 1.00 0.00 C ATOM 547 C ARG A 37 5.569 -2.558 6.073 1.00 0.00 C ATOM 548 O ARG A 37 4.467 -2.766 6.598 1.00 0.00 O ATOM 549 CB ARG A 37 6.509 -2.030 8.380 1.00 0.00 C ATOM 550 CG ARG A 37 5.742 -0.719 8.555 1.00 0.00 C ATOM 551 CD ARG A 37 6.631 0.403 9.074 1.00 0.00 C ATOM 552 NE ARG A 37 7.716 0.737 8.145 1.00 0.00 N ATOM 553 CZ ARG A 37 8.668 1.653 8.393 1.00 0.00 C ATOM 554 NH1 ARG A 37 8.668 2.352 9.527 1.00 0.00 N ATOM 555 NH2 ARG A 37 9.626 1.870 7.505 1.00 0.00 N ATOM 0 H ARG A 37 7.800 -0.526 6.782 1.00 0.00 H new ATOM 0 HA ARG A 37 7.347 -3.369 6.924 1.00 0.00 H new ATOM 0 HB2 ARG A 37 5.923 -2.838 8.819 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.439 -1.968 8.945 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.308 -0.424 7.600 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.914 -0.874 9.247 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.024 1.290 9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.056 0.110 10.034 1.00 0.00 H new ATOM 0 HE ARG A 37 7.750 0.242 7.254 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.938 2.196 10.222 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.398 3.043 9.700 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.642 1.342 6.632 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.348 2.565 7.694 1.00 0.00 H new ATOM 569 N ALA A 38 5.750 -2.460 4.747 1.00 0.00 N ATOM 570 CA ALA A 38 4.669 -2.579 3.755 1.00 0.00 C ATOM 571 C ALA A 38 3.504 -1.604 4.024 1.00 0.00 C ATOM 572 O ALA A 38 2.386 -1.796 3.528 1.00 0.00 O ATOM 573 CB ALA A 38 4.183 -4.024 3.672 1.00 0.00 C ATOM 0 H ALA A 38 6.665 -2.293 4.327 1.00 0.00 H new ATOM 0 HA ALA A 38 5.082 -2.294 2.787 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.384 -4.097 2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.010 -4.670 3.376 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.808 -4.338 4.646 1.00 0.00 H new ATOM 579 N LYS A 39 3.795 -0.543 4.819 1.00 0.00 N ATOM 580 CA LYS A 39 2.840 0.510 5.208 1.00 0.00 C ATOM 581 C LYS A 39 1.480 -0.065 5.666 1.00 0.00 C ATOM 582 O LYS A 39 0.455 0.610 5.588 1.00 0.00 O ATOM 583 CB LYS A 39 2.692 1.505 4.041 1.00 0.00 C ATOM 584 CG LYS A 39 1.997 2.837 4.370 1.00 0.00 C ATOM 585 CD LYS A 39 2.859 3.756 5.235 1.00 0.00 C ATOM 586 CE LYS A 39 2.611 3.549 6.726 1.00 0.00 C ATOM 587 NZ LYS A 39 3.454 4.448 7.561 1.00 0.00 N ATOM 0 H LYS A 39 4.724 -0.398 5.213 1.00 0.00 H new ATOM 0 HA LYS A 39 3.233 1.038 6.077 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.685 1.724 3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.135 1.016 3.242 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.746 3.350 3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.059 2.634 4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.911 3.576 5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.653 4.794 4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.559 3.730 6.947 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.818 2.511 6.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.255 4.275 8.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.459 4.259 7.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.238 5.439 7.331 1.00 0.00 H new ATOM 601 N SER A 40 1.503 -1.327 6.158 1.00 0.00 N ATOM 602 CA SER A 40 0.300 -2.053 6.653 1.00 0.00 C ATOM 603 C SER A 40 -0.831 -2.163 5.595 1.00 0.00 C ATOM 604 O SER A 40 -1.282 -3.274 5.304 1.00 0.00 O ATOM 605 CB SER A 40 -0.217 -1.437 7.963 1.00 0.00 C ATOM 606 OG SER A 40 -1.279 -2.200 8.513 1.00 0.00 O ATOM 0 H SER A 40 2.360 -1.876 6.225 1.00 0.00 H new ATOM 0 HA SER A 40 0.622 -3.075 6.855 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.599 -1.374 8.684 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.558 -0.418 7.778 1.00 0.00 H new ATOM 0 HG SER A 40 -1.584 -1.783 9.346 1.00 0.00 H new ATOM 612 N ASN A 41 -1.265 -1.022 4.999 1.00 0.00 N ATOM 613 CA ASN A 41 -2.305 -1.010 3.963 1.00 0.00 C ATOM 614 C ASN A 41 -1.767 -1.760 2.748 1.00 0.00 C ATOM 615 O ASN A 41 -0.636 -1.493 2.329 1.00 0.00 O ATOM 616 CB ASN A 41 -2.651 0.438 3.580 1.00 0.00 C ATOM 617 CG ASN A 41 -4.000 0.583 2.890 1.00 0.00 C ATOM 618 OD1 ASN A 41 -5.031 0.192 3.436 1.00 0.00 O ATOM 619 ND2 ASN A 41 -4.000 1.166 1.694 1.00 0.00 N ATOM 0 H ASN A 41 -0.901 -0.097 5.228 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.212 -1.490 4.331 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.645 1.054 4.479 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.873 0.826 2.923 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.878 1.304 1.194 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.122 1.475 1.277 1.00 0.00 H new ATOM 626 N ASN A 42 -2.538 -2.727 2.219 1.00 0.00 N ATOM 627 CA ASN A 42 -2.095 -3.551 1.087 1.00 0.00 C ATOM 628 C ASN A 42 -3.137 -4.643 0.862 1.00 0.00 C ATOM 629 O ASN A 42 -3.134 -5.667 1.559 1.00 0.00 O ATOM 630 CB ASN A 42 -0.687 -4.143 1.405 1.00 0.00 C ATOM 631 CG ASN A 42 -0.156 -5.153 0.393 1.00 0.00 C ATOM 632 OD1 ASN A 42 -0.818 -6.135 0.057 1.00 0.00 O ATOM 633 ND2 ASN A 42 1.068 -4.925 -0.073 1.00 0.00 N ATOM 0 H ASN A 42 -3.472 -2.955 2.560 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.005 -2.962 0.174 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.025 -3.321 1.480 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.726 -4.621 2.384 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.491 -5.576 -0.734 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.584 -4.099 0.231 1.00 0.00 H new ATOM 640 N PHE A 43 -4.048 -4.415 -0.091 1.00 0.00 N ATOM 641 CA PHE A 43 -5.098 -5.383 -0.362 1.00 0.00 C ATOM 642 C PHE A 43 -5.318 -5.615 -1.860 1.00 0.00 C ATOM 643 O PHE A 43 -4.664 -4.986 -2.692 1.00 0.00 O ATOM 644 CB PHE A 43 -6.398 -5.006 0.367 1.00 0.00 C ATOM 645 CG PHE A 43 -6.718 -3.542 0.468 1.00 0.00 C ATOM 646 CD1 PHE A 43 -7.337 -2.877 -0.576 1.00 0.00 C ATOM 647 CD2 PHE A 43 -6.430 -2.843 1.628 1.00 0.00 C ATOM 648 CE1 PHE A 43 -7.654 -1.540 -0.467 1.00 0.00 C ATOM 649 CE2 PHE A 43 -6.749 -1.507 1.744 1.00 0.00 C ATOM 650 CZ PHE A 43 -7.360 -0.853 0.696 1.00 0.00 C ATOM 0 H PHE A 43 -4.074 -3.580 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.762 -6.340 0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -7.227 -5.501 -0.139 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.352 -5.414 1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -7.574 -3.411 -1.485 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.950 -3.350 2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -8.132 -1.029 -1.290 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -6.520 -0.974 2.655 1.00 0.00 H new ATOM 0 HZ PHE A 43 -7.609 0.194 0.783 1.00 0.00 H new ATOM 660 N LYS A 44 -6.210 -6.575 -2.192 1.00 0.00 N ATOM 661 CA LYS A 44 -6.477 -6.946 -3.597 1.00 0.00 C ATOM 662 C LYS A 44 -7.977 -7.231 -3.872 1.00 0.00 C ATOM 663 O LYS A 44 -8.314 -7.833 -4.901 1.00 0.00 O ATOM 664 CB LYS A 44 -5.630 -8.189 -3.937 1.00 0.00 C ATOM 665 CG LYS A 44 -5.524 -8.529 -5.430 1.00 0.00 C ATOM 666 CD LYS A 44 -5.035 -9.961 -5.660 1.00 0.00 C ATOM 667 CE LYS A 44 -3.511 -10.077 -5.658 1.00 0.00 C ATOM 668 NZ LYS A 44 -2.904 -9.516 -6.897 1.00 0.00 N ATOM 0 H LYS A 44 -6.754 -7.103 -1.510 1.00 0.00 H new ATOM 0 HA LYS A 44 -6.206 -6.101 -4.230 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.624 -8.040 -3.544 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.052 -9.048 -3.416 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.498 -8.399 -5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.840 -7.831 -5.913 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.445 -10.608 -4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.421 -10.322 -6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.109 -9.555 -4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.228 -11.125 -5.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.240 -10.206 -7.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.653 -9.311 -7.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.395 -8.639 -6.668 1.00 0.00 H new ATOM 682 N SER A 45 -8.880 -6.817 -2.967 1.00 0.00 N ATOM 683 CA SER A 45 -10.325 -7.073 -3.163 1.00 0.00 C ATOM 684 C SER A 45 -11.205 -6.090 -2.380 1.00 0.00 C ATOM 685 O SER A 45 -10.705 -5.292 -1.584 1.00 0.00 O ATOM 686 CB SER A 45 -10.660 -8.524 -2.756 1.00 0.00 C ATOM 687 OG SER A 45 -12.002 -8.860 -3.074 1.00 0.00 O ATOM 0 H SER A 45 -8.647 -6.315 -2.110 1.00 0.00 H new ATOM 0 HA SER A 45 -10.541 -6.926 -4.221 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.982 -9.210 -3.264 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.497 -8.649 -1.686 1.00 0.00 H new ATOM 0 HG SER A 45 -12.180 -9.785 -2.805 1.00 0.00 H new ATOM 693 N ALA A 46 -12.534 -6.170 -2.623 1.00 0.00 N ATOM 694 CA ALA A 46 -13.528 -5.316 -1.964 1.00 0.00 C ATOM 695 C ALA A 46 -13.692 -5.667 -0.486 1.00 0.00 C ATOM 696 O ALA A 46 -13.761 -4.778 0.366 1.00 0.00 O ATOM 697 CB ALA A 46 -14.865 -5.407 -2.688 1.00 0.00 C ATOM 0 H ALA A 46 -12.940 -6.832 -3.284 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.166 -4.289 -2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.593 -4.768 -2.188 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.743 -5.079 -3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -15.217 -6.439 -2.674 1.00 0.00 H new ATOM 703 N GLU A 47 -13.717 -6.975 -0.196 1.00 0.00 N ATOM 704 CA GLU A 47 -13.831 -7.483 1.179 1.00 0.00 C ATOM 705 C GLU A 47 -12.579 -7.095 1.973 1.00 0.00 C ATOM 706 O GLU A 47 -12.635 -6.811 3.174 1.00 0.00 O ATOM 707 CB GLU A 47 -14.021 -9.004 1.170 1.00 0.00 C ATOM 708 CG GLU A 47 -14.589 -9.596 2.465 1.00 0.00 C ATOM 709 CD GLU A 47 -16.055 -9.256 2.696 1.00 0.00 C ATOM 710 OE1 GLU A 47 -16.375 -8.055 2.829 1.00 0.00 O ATOM 711 OE2 GLU A 47 -16.879 -10.193 2.743 1.00 0.00 O ATOM 0 H GLU A 47 -13.659 -7.708 -0.903 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.703 -7.038 1.658 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.685 -9.267 0.347 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.059 -9.474 0.966 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.475 -10.680 2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -14.003 -9.233 3.309 1.00 0.00 H new ATOM 718 N ASP A 48 -11.469 -7.042 1.236 1.00 0.00 N ATOM 719 CA ASP A 48 -10.160 -6.647 1.733 1.00 0.00 C ATOM 720 C ASP A 48 -10.154 -5.155 2.059 1.00 0.00 C ATOM 721 O ASP A 48 -9.874 -4.721 3.172 1.00 0.00 O ATOM 722 CB ASP A 48 -9.151 -6.916 0.640 1.00 0.00 C ATOM 723 CG ASP A 48 -8.809 -8.391 0.444 1.00 0.00 C ATOM 724 OD1 ASP A 48 -9.363 -9.247 1.171 1.00 0.00 O ATOM 725 OD2 ASP A 48 -7.981 -8.688 -0.443 1.00 0.00 O ATOM 0 H ASP A 48 -11.461 -7.282 0.245 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.918 -7.207 2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.536 -6.517 -0.299 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.235 -6.370 0.866 1.00 0.00 H new ATOM 730 N CYS A 49 -10.511 -4.399 1.034 1.00 0.00 N ATOM 731 CA CYS A 49 -10.632 -2.946 1.063 1.00 0.00 C ATOM 732 C CYS A 49 -11.580 -2.495 2.187 1.00 0.00 C ATOM 733 O CYS A 49 -11.399 -1.435 2.801 1.00 0.00 O ATOM 734 CB CYS A 49 -11.208 -2.565 -0.287 1.00 0.00 C ATOM 735 SG CYS A 49 -10.763 -0.914 -0.908 1.00 0.00 S ATOM 0 H CYS A 49 -10.734 -4.794 0.121 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.670 -2.470 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -10.886 -3.306 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -12.295 -2.628 -0.227 1.00 0.00 H new ATOM 740 N MET A 50 -12.580 -3.352 2.439 1.00 0.00 N ATOM 741 CA MET A 50 -13.597 -3.141 3.464 1.00 0.00 C ATOM 742 C MET A 50 -13.078 -3.460 4.867 1.00 0.00 C ATOM 743 O MET A 50 -13.346 -2.717 5.807 1.00 0.00 O ATOM 744 CB MET A 50 -14.815 -3.990 3.150 1.00 0.00 C ATOM 745 CG MET A 50 -15.780 -3.344 2.164 1.00 0.00 C ATOM 746 SD MET A 50 -17.229 -4.366 1.809 1.00 0.00 S ATOM 747 CE MET A 50 -18.166 -4.219 3.332 1.00 0.00 C ATOM 0 H MET A 50 -12.701 -4.224 1.924 1.00 0.00 H new ATOM 0 HA MET A 50 -13.867 -2.085 3.455 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.484 -4.947 2.746 1.00 0.00 H new ATOM 0 HB3 MET A 50 -15.347 -4.202 4.078 1.00 0.00 H new ATOM 0 HG2 MET A 50 -16.109 -2.385 2.564 1.00 0.00 H new ATOM 0 HG3 MET A 50 -15.253 -3.137 1.233 1.00 0.00 H new ATOM 0 HE1 MET A 50 -19.145 -4.680 3.203 1.00 0.00 H new ATOM 0 HE2 MET A 50 -17.632 -4.722 4.138 1.00 0.00 H new ATOM 0 HE3 MET A 50 -18.291 -3.165 3.582 1.00 0.00 H new ATOM 757 N ARG A 51 -12.328 -4.561 5.006 1.00 0.00 N ATOM 758 CA ARG A 51 -11.768 -4.952 6.307 1.00 0.00 C ATOM 759 C ARG A 51 -10.673 -3.976 6.768 1.00 0.00 C ATOM 760 O ARG A 51 -10.459 -3.789 7.969 1.00 0.00 O ATOM 761 CB ARG A 51 -11.235 -6.404 6.285 1.00 0.00 C ATOM 762 CG ARG A 51 -10.300 -6.766 5.129 1.00 0.00 C ATOM 763 CD ARG A 51 -8.862 -6.339 5.395 1.00 0.00 C ATOM 764 NE ARG A 51 -7.993 -6.506 4.221 1.00 0.00 N ATOM 765 CZ ARG A 51 -6.652 -6.530 4.263 1.00 0.00 C ATOM 766 NH1 ARG A 51 -5.996 -6.439 5.420 1.00 0.00 N ATOM 767 NH2 ARG A 51 -5.964 -6.647 3.136 1.00 0.00 N ATOM 0 H ARG A 51 -12.096 -5.193 4.240 1.00 0.00 H new ATOM 0 HA ARG A 51 -12.582 -4.906 7.030 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.709 -6.589 7.221 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -12.089 -7.081 6.259 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -10.332 -7.843 4.962 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -10.655 -6.291 4.215 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -8.849 -5.294 5.705 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.462 -6.923 6.224 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.441 -6.611 3.311 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -6.514 -6.349 6.294 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.976 -6.459 5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.454 -6.718 2.244 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.944 -6.666 3.161 1.00 0.00 H new ATOM 781 N THR A 52 -9.983 -3.381 5.786 1.00 0.00 N ATOM 782 CA THR A 52 -8.893 -2.439 6.038 1.00 0.00 C ATOM 783 C THR A 52 -9.403 -1.016 6.367 1.00 0.00 C ATOM 784 O THR A 52 -8.961 -0.423 7.356 1.00 0.00 O ATOM 785 CB THR A 52 -7.924 -2.390 4.850 1.00 0.00 C ATOM 786 OG1 THR A 52 -7.697 -3.685 4.324 1.00 0.00 O ATOM 787 CG2 THR A 52 -6.556 -1.808 5.188 1.00 0.00 C ATOM 0 H THR A 52 -10.167 -3.541 4.796 1.00 0.00 H new ATOM 0 HA THR A 52 -8.363 -2.807 6.916 1.00 0.00 H new ATOM 0 HB THR A 52 -8.416 -1.738 4.128 1.00 0.00 H new ATOM 0 HG1 THR A 52 -8.419 -3.917 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.930 -1.808 4.296 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.674 -0.786 5.548 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.084 -2.413 5.962 1.00 0.00 H new ATOM 795 N CYS A 53 -10.297 -0.459 5.522 1.00 0.00 N ATOM 796 CA CYS A 53 -10.803 0.913 5.736 1.00 0.00 C ATOM 797 C CYS A 53 -12.301 0.988 6.058 1.00 0.00 C ATOM 798 O CYS A 53 -12.768 2.018 6.555 1.00 0.00 O ATOM 799 CB CYS A 53 -10.502 1.782 4.513 1.00 0.00 C ATOM 800 SG CYS A 53 -8.751 2.237 4.348 1.00 0.00 S ATOM 0 H CYS A 53 -10.677 -0.928 4.700 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.279 1.286 6.616 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -10.815 1.250 3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.100 2.692 4.569 1.00 0.00 H new ATOM 805 N GLY A 54 -13.052 -0.083 5.775 1.00 0.00 N ATOM 806 CA GLY A 54 -14.492 -0.092 6.042 1.00 0.00 C ATOM 807 C GLY A 54 -14.834 -0.388 7.496 1.00 0.00 C ATOM 808 O GLY A 54 -15.675 0.295 8.088 1.00 0.00 O ATOM 0 H GLY A 54 -12.690 -0.945 5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -14.911 0.876 5.767 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.968 -0.838 5.405 1.00 0.00 H new ATOM 812 N GLY A 55 -14.179 -1.408 8.063 1.00 0.00 N ATOM 813 CA GLY A 55 -14.419 -1.790 9.447 1.00 0.00 C ATOM 814 C GLY A 55 -13.174 -1.668 10.305 1.00 0.00 C ATOM 815 O GLY A 55 -12.713 -2.660 10.877 1.00 0.00 O ATOM 0 H GLY A 55 -13.483 -1.977 7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -15.207 -1.162 9.863 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.780 -2.818 9.480 1.00 0.00 H new ATOM 819 N ALA A 56 -12.637 -0.448 10.391 1.00 0.00 N ATOM 820 CA ALA A 56 -11.438 -0.176 11.180 1.00 0.00 C ATOM 821 C ALA A 56 -11.743 0.772 12.335 1.00 0.00 C ATOM 822 O ALA A 56 -12.432 1.787 12.100 1.00 0.00 O ATOM 823 CB ALA A 56 -10.343 0.402 10.296 1.00 0.00 C ATOM 824 OXT ALA A 56 -11.291 0.492 13.465 1.00 0.00 O ATOM 0 H ALA A 56 -13.019 0.371 9.919 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.090 -1.119 11.601 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.456 0.600 10.898 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.096 -0.311 9.509 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -10.691 1.332 9.847 1.00 0.00 H new TER 830 ALA A 56