USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 268 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 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 17 TYR OH : rot -136:sc= 0.531 USER MOD Set 1.2: A 19 THR OG1 : rot 157:sc= 0.867 USER MOD Set 1.3: A 24 ASN : amide:sc= 1.31 K(o=2.7,f=-0.42) USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 29 MET CE :methyl 155:sc= -0.101 (180deg=-1.1) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0431 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= 0.95 (180deg=0.776) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 2.34 (180deg=2.17) USER MOD Single : A 21 SER OG : rot 180:sc= 0.00924 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD Single : A 33 SER OG : rot 70:sc= 0.0115 USER MOD Single : A 34 THR OG1 : rot -74:sc= 1.27 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.662 -26.675 6.078 1.00 0.00 N ATOM 2 CA GLY A 1 -16.704 -25.343 6.721 1.00 0.00 C ATOM 3 C GLY A 1 -16.784 -24.221 5.696 1.00 0.00 C ATOM 4 O GLY A 1 -16.378 -24.389 4.545 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.536 -27.194 6.298 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.577 -26.561 5.048 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.844 -27.208 6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.565 -25.288 7.387 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.815 -25.209 7.337 1.00 0.00 H new ATOM 10 N SER A 2 -17.303 -23.059 6.106 1.00 0.00 N ATOM 11 CA SER A 2 -17.500 -21.874 5.244 1.00 0.00 C ATOM 12 C SER A 2 -16.261 -20.972 5.097 1.00 0.00 C ATOM 13 O SER A 2 -16.217 -20.127 4.196 1.00 0.00 O ATOM 14 CB SER A 2 -18.690 -21.059 5.768 1.00 0.00 C ATOM 15 OG SER A 2 -18.493 -20.695 7.129 1.00 0.00 O ATOM 0 H SER A 2 -17.607 -22.906 7.068 1.00 0.00 H new ATOM 0 HA SER A 2 -17.696 -22.255 4.242 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.817 -20.162 5.162 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.606 -21.642 5.672 1.00 0.00 H new ATOM 0 HG SER A 2 -19.262 -20.175 7.443 1.00 0.00 H new ATOM 21 N SER A 3 -15.244 -21.145 5.949 1.00 0.00 N ATOM 22 CA SER A 3 -13.988 -20.375 5.934 1.00 0.00 C ATOM 23 C SER A 3 -13.126 -20.642 4.687 1.00 0.00 C ATOM 24 O SER A 3 -13.172 -21.728 4.100 1.00 0.00 O ATOM 25 CB SER A 3 -13.161 -20.680 7.191 1.00 0.00 C ATOM 26 OG SER A 3 -13.916 -20.420 8.367 1.00 0.00 O ATOM 0 H SER A 3 -15.270 -21.844 6.691 1.00 0.00 H new ATOM 0 HA SER A 3 -14.277 -19.324 5.912 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.845 -21.723 7.180 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.256 -20.073 7.193 1.00 0.00 H new ATOM 0 HG SER A 3 -13.372 -20.622 9.157 1.00 0.00 H new ATOM 32 N GLY A 4 -12.303 -19.662 4.299 1.00 0.00 N ATOM 33 CA GLY A 4 -11.385 -19.749 3.155 1.00 0.00 C ATOM 34 C GLY A 4 -10.396 -18.578 3.072 1.00 0.00 C ATOM 35 O GLY A 4 -10.472 -17.621 3.851 1.00 0.00 O ATOM 0 H GLY A 4 -12.254 -18.765 4.782 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.826 -20.682 3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.967 -19.788 2.234 1.00 0.00 H new ATOM 39 N SER A 5 -9.454 -18.660 2.128 1.00 0.00 N ATOM 40 CA SER A 5 -8.380 -17.670 1.925 1.00 0.00 C ATOM 41 C SER A 5 -8.890 -16.317 1.402 1.00 0.00 C ATOM 42 O SER A 5 -9.898 -16.244 0.693 1.00 0.00 O ATOM 43 CB SER A 5 -7.324 -18.222 0.958 1.00 0.00 C ATOM 44 OG SER A 5 -6.802 -19.456 1.435 1.00 0.00 O ATOM 0 H SER A 5 -9.412 -19.434 1.465 1.00 0.00 H new ATOM 0 HA SER A 5 -7.942 -17.492 2.907 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.766 -18.365 -0.028 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.516 -17.500 0.843 1.00 0.00 H new ATOM 0 HG SER A 5 -6.132 -19.793 0.805 1.00 0.00 H new ATOM 50 N SER A 6 -8.167 -15.239 1.726 1.00 0.00 N ATOM 51 CA SER A 6 -8.471 -13.854 1.325 1.00 0.00 C ATOM 52 C SER A 6 -7.201 -13.008 1.113 1.00 0.00 C ATOM 53 O SER A 6 -6.098 -13.398 1.512 1.00 0.00 O ATOM 54 CB SER A 6 -9.391 -13.197 2.368 1.00 0.00 C ATOM 55 OG SER A 6 -8.764 -13.123 3.642 1.00 0.00 O ATOM 0 H SER A 6 -7.323 -15.306 2.295 1.00 0.00 H new ATOM 0 HA SER A 6 -8.983 -13.897 0.364 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.662 -12.195 2.036 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.316 -13.767 2.449 1.00 0.00 H new ATOM 0 HG SER A 6 -9.373 -12.699 4.282 1.00 0.00 H new ATOM 61 N GLY A 7 -7.348 -11.846 0.470 1.00 0.00 N ATOM 62 CA GLY A 7 -6.266 -10.893 0.194 1.00 0.00 C ATOM 63 C GLY A 7 -6.768 -9.564 -0.383 1.00 0.00 C ATOM 64 O GLY A 7 -7.951 -9.429 -0.712 1.00 0.00 O ATOM 0 H GLY A 7 -8.251 -11.532 0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.718 -10.698 1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.563 -11.344 -0.506 1.00 0.00 H new ATOM 68 N LYS A 8 -5.872 -8.571 -0.478 1.00 0.00 N ATOM 69 CA LYS A 8 -6.166 -7.199 -0.944 1.00 0.00 C ATOM 70 C LYS A 8 -5.432 -6.857 -2.263 1.00 0.00 C ATOM 71 O LYS A 8 -4.324 -7.353 -2.483 1.00 0.00 O ATOM 72 CB LYS A 8 -5.831 -6.178 0.162 1.00 0.00 C ATOM 73 CG LYS A 8 -6.961 -5.923 1.176 1.00 0.00 C ATOM 74 CD LYS A 8 -7.175 -7.006 2.247 1.00 0.00 C ATOM 75 CE LYS A 8 -5.982 -7.221 3.194 1.00 0.00 C ATOM 76 NZ LYS A 8 -5.761 -6.069 4.112 1.00 0.00 N ATOM 0 H LYS A 8 -4.892 -8.700 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.233 -7.145 -1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.950 -6.526 0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.564 -5.231 -0.307 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.760 -4.978 1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.893 -5.798 0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.050 -6.742 2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.401 -7.949 1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.149 -8.123 3.783 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.081 -7.388 2.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.140 -6.362 4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.314 -5.289 3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.674 -5.751 4.496 1.00 0.00 H new ATOM 90 N PRO A 9 -6.012 -5.994 -3.126 1.00 0.00 N ATOM 91 CA PRO A 9 -5.473 -5.635 -4.440 1.00 0.00 C ATOM 92 C PRO A 9 -4.198 -4.774 -4.395 1.00 0.00 C ATOM 93 O PRO A 9 -3.281 -5.012 -5.186 1.00 0.00 O ATOM 94 CB PRO A 9 -6.607 -4.907 -5.169 1.00 0.00 C ATOM 95 CG PRO A 9 -7.408 -4.304 -4.023 1.00 0.00 C ATOM 96 CD PRO A 9 -7.318 -5.386 -2.956 1.00 0.00 C ATOM 0 HA PRO A 9 -5.152 -6.540 -4.956 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.228 -4.141 -5.845 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.209 -5.591 -5.768 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.982 -3.361 -3.682 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.440 -4.102 -4.311 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.426 -4.962 -1.958 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.112 -6.123 -3.077 1.00 0.00 H new ATOM 104 N PHE A 10 -4.112 -3.791 -3.490 1.00 0.00 N ATOM 105 CA PHE A 10 -3.008 -2.826 -3.435 1.00 0.00 C ATOM 106 C PHE A 10 -2.120 -3.096 -2.233 1.00 0.00 C ATOM 107 O PHE A 10 -2.341 -2.590 -1.133 1.00 0.00 O ATOM 108 CB PHE A 10 -3.550 -1.396 -3.503 1.00 0.00 C ATOM 109 CG PHE A 10 -4.389 -1.164 -4.737 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.758 -1.094 -5.992 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.790 -1.127 -4.650 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.529 -1.004 -7.160 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.562 -1.049 -5.821 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.933 -0.986 -7.078 1.00 0.00 C ATOM 0 H PHE A 10 -4.816 -3.642 -2.767 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.366 -2.947 -4.308 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.149 -1.193 -2.615 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.717 -0.693 -3.494 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.680 -1.110 -6.056 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.273 -1.158 -3.685 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.044 -0.948 -8.123 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.640 -1.037 -5.756 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.527 -0.924 -7.978 1.00 0.00 H new ATOM 124 N LYS A 11 -1.108 -3.920 -2.495 1.00 0.00 N ATOM 125 CA LYS A 11 -0.043 -4.337 -1.582 1.00 0.00 C ATOM 126 C LYS A 11 1.142 -3.370 -1.708 1.00 0.00 C ATOM 127 O LYS A 11 1.707 -3.206 -2.793 1.00 0.00 O ATOM 128 CB LYS A 11 0.302 -5.807 -1.911 1.00 0.00 C ATOM 129 CG LYS A 11 0.967 -6.623 -0.792 1.00 0.00 C ATOM 130 CD LYS A 11 2.375 -6.162 -0.411 1.00 0.00 C ATOM 131 CE LYS A 11 3.003 -7.201 0.519 1.00 0.00 C ATOM 132 NZ LYS A 11 4.385 -6.829 0.897 1.00 0.00 N ATOM 0 H LYS A 11 -1.002 -4.345 -3.416 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.348 -4.296 -0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.617 -6.315 -2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.962 -5.816 -2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.334 -6.581 0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.013 -7.667 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.986 -6.039 -1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.333 -5.191 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.394 -7.301 1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.009 -8.174 0.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.731 -7.480 1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.002 -6.889 0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.394 -5.856 1.265 1.00 0.00 H new ATOM 146 N CYS A 12 1.495 -2.731 -0.597 1.00 0.00 N ATOM 147 CA CYS A 12 2.640 -1.833 -0.430 1.00 0.00 C ATOM 148 C CYS A 12 3.954 -2.459 -0.948 1.00 0.00 C ATOM 149 O CYS A 12 4.255 -3.632 -0.708 1.00 0.00 O ATOM 150 CB CYS A 12 2.699 -1.474 1.062 1.00 0.00 C ATOM 151 SG CYS A 12 4.038 -0.309 1.465 1.00 0.00 S ATOM 0 H CYS A 12 0.959 -2.830 0.265 1.00 0.00 H new ATOM 0 HA CYS A 12 2.517 -0.931 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.745 -1.040 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.832 -2.386 1.644 1.00 0.00 H new ATOM 156 N SER A 13 4.753 -1.666 -1.667 1.00 0.00 N ATOM 157 CA SER A 13 6.058 -2.085 -2.204 1.00 0.00 C ATOM 158 C SER A 13 7.183 -2.070 -1.157 1.00 0.00 C ATOM 159 O SER A 13 8.309 -2.480 -1.452 1.00 0.00 O ATOM 160 CB SER A 13 6.422 -1.221 -3.418 1.00 0.00 C ATOM 161 OG SER A 13 6.465 0.154 -3.072 1.00 0.00 O ATOM 0 H SER A 13 4.512 -0.702 -1.897 1.00 0.00 H new ATOM 0 HA SER A 13 5.958 -3.125 -2.513 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.390 -1.531 -3.811 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.691 -1.377 -4.211 1.00 0.00 H new ATOM 0 HG SER A 13 6.701 0.683 -3.863 1.00 0.00 H new ATOM 167 N LEU A 14 6.889 -1.610 0.066 1.00 0.00 N ATOM 168 CA LEU A 14 7.863 -1.342 1.134 1.00 0.00 C ATOM 169 C LEU A 14 7.626 -2.220 2.369 1.00 0.00 C ATOM 170 O LEU A 14 8.585 -2.678 2.997 1.00 0.00 O ATOM 171 CB LEU A 14 7.761 0.141 1.530 1.00 0.00 C ATOM 172 CG LEU A 14 7.891 1.121 0.346 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.526 2.539 0.770 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.306 1.123 -0.230 1.00 0.00 C ATOM 0 H LEU A 14 5.931 -1.406 0.350 1.00 0.00 H new ATOM 0 HA LEU A 14 8.858 -1.578 0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.803 0.309 2.023 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.539 0.365 2.260 1.00 0.00 H new ATOM 0 HG LEU A 14 7.198 0.780 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.626 3.211 -0.083 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.497 2.558 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.194 2.864 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.359 1.825 -1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.013 1.423 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.557 0.123 -0.583 1.00 0.00 H new ATOM 186 N CYS A 15 6.353 -2.444 2.703 1.00 0.00 N ATOM 187 CA CYS A 15 5.908 -3.233 3.854 1.00 0.00 C ATOM 188 C CYS A 15 4.779 -4.229 3.524 1.00 0.00 C ATOM 189 O CYS A 15 4.410 -4.433 2.366 1.00 0.00 O ATOM 190 CB CYS A 15 5.577 -2.273 5.007 1.00 0.00 C ATOM 191 SG CYS A 15 3.969 -1.491 4.820 1.00 0.00 S ATOM 0 H CYS A 15 5.576 -2.067 2.160 1.00 0.00 H new ATOM 0 HA CYS A 15 6.722 -3.886 4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.602 -2.821 5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.346 -1.503 5.065 1.00 0.00 H new ATOM 196 N GLU A 16 4.255 -4.895 4.552 1.00 0.00 N ATOM 197 CA GLU A 16 3.191 -5.903 4.447 1.00 0.00 C ATOM 198 C GLU A 16 1.768 -5.311 4.455 1.00 0.00 C ATOM 199 O GLU A 16 0.781 -6.050 4.487 1.00 0.00 O ATOM 200 CB GLU A 16 3.410 -6.977 5.529 1.00 0.00 C ATOM 201 CG GLU A 16 3.112 -8.404 5.042 1.00 0.00 C ATOM 202 CD GLU A 16 4.286 -8.988 4.228 1.00 0.00 C ATOM 203 OE1 GLU A 16 4.561 -8.496 3.106 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.942 -9.948 4.703 1.00 0.00 O ATOM 0 H GLU A 16 4.566 -4.746 5.512 1.00 0.00 H new ATOM 0 HA GLU A 16 3.263 -6.372 3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.442 -6.928 5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.775 -6.753 6.386 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.909 -9.046 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.211 -8.398 4.428 1.00 0.00 H new ATOM 211 N TYR A 17 1.646 -3.981 4.397 1.00 0.00 N ATOM 212 CA TYR A 17 0.364 -3.287 4.252 1.00 0.00 C ATOM 213 C TYR A 17 -0.335 -3.618 2.927 1.00 0.00 C ATOM 214 O TYR A 17 0.301 -3.650 1.870 1.00 0.00 O ATOM 215 CB TYR A 17 0.615 -1.784 4.356 1.00 0.00 C ATOM 216 CG TYR A 17 -0.617 -0.893 4.277 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.280 -0.549 5.468 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.056 -0.352 3.046 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.352 0.358 5.438 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.132 0.567 3.007 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.772 0.925 4.217 1.00 0.00 C ATOM 222 OH TYR A 17 -3.788 1.826 4.247 1.00 0.00 O ATOM 0 H TYR A 17 2.445 -3.349 4.450 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.302 -3.623 5.047 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.122 -1.585 5.300 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.300 -1.494 3.559 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.965 -0.982 6.406 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.566 -0.642 2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.857 0.623 6.355 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.459 0.988 2.068 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.413 1.639 3.516 1.00 0.00 H new ATOM 232 N ALA A 18 -1.655 -3.820 2.971 1.00 0.00 N ATOM 233 CA ALA A 18 -2.473 -3.940 1.769 1.00 0.00 C ATOM 234 C ALA A 18 -3.920 -3.464 1.967 1.00 0.00 C ATOM 235 O ALA A 18 -4.525 -3.700 3.017 1.00 0.00 O ATOM 236 CB ALA A 18 -2.423 -5.379 1.249 1.00 0.00 C ATOM 0 H ALA A 18 -2.182 -3.904 3.840 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.048 -3.271 1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.036 -5.463 0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.393 -5.644 1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.805 -6.056 2.013 1.00 0.00 H new ATOM 242 N THR A 19 -4.488 -2.843 0.934 1.00 0.00 N ATOM 243 CA THR A 19 -5.799 -2.167 0.960 1.00 0.00 C ATOM 244 C THR A 19 -6.621 -2.426 -0.309 1.00 0.00 C ATOM 245 O THR A 19 -6.075 -2.801 -1.351 1.00 0.00 O ATOM 246 CB THR A 19 -5.601 -0.660 1.187 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.838 0.013 1.203 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.726 -0.010 0.128 1.00 0.00 C ATOM 0 H THR A 19 -4.038 -2.791 0.020 1.00 0.00 H new ATOM 0 HA THR A 19 -6.371 -2.587 1.788 1.00 0.00 H new ATOM 0 HB THR A 19 -5.101 -0.573 2.152 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.746 0.856 1.695 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.624 1.054 0.343 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.741 -0.477 0.133 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.184 -0.139 -0.852 1.00 0.00 H new ATOM 256 N ARG A 20 -7.941 -2.209 -0.226 1.00 0.00 N ATOM 257 CA ARG A 20 -8.911 -2.280 -1.339 1.00 0.00 C ATOM 258 C ARG A 20 -8.933 -1.032 -2.233 1.00 0.00 C ATOM 259 O ARG A 20 -9.490 -1.099 -3.327 1.00 0.00 O ATOM 260 CB ARG A 20 -10.316 -2.577 -0.774 1.00 0.00 C ATOM 261 CG ARG A 20 -10.487 -4.014 -0.248 1.00 0.00 C ATOM 262 CD ARG A 20 -10.537 -5.086 -1.353 1.00 0.00 C ATOM 263 NE ARG A 20 -11.744 -4.969 -2.198 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.941 -5.487 -1.969 1.00 0.00 C ATOM 265 NH1 ARG A 20 -13.206 -6.192 -0.906 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.908 -5.301 -2.820 1.00 0.00 N ATOM 0 H ARG A 20 -8.387 -1.967 0.659 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.585 -3.091 -1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.527 -1.877 0.035 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.056 -2.396 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.663 -4.243 0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.405 -4.068 0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.649 -5.000 -1.979 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.511 -6.076 -0.897 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.643 -4.427 -3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.478 -6.362 -0.212 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.142 -6.573 -0.767 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.745 -4.755 -3.666 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.829 -5.701 -2.641 1.00 0.00 H new ATOM 280 N SER A 21 -8.327 0.081 -1.805 1.00 0.00 N ATOM 281 CA SER A 21 -8.306 1.355 -2.549 1.00 0.00 C ATOM 282 C SER A 21 -6.888 1.791 -2.924 1.00 0.00 C ATOM 283 O SER A 21 -6.006 1.915 -2.071 1.00 0.00 O ATOM 284 CB SER A 21 -9.032 2.440 -1.748 1.00 0.00 C ATOM 285 OG SER A 21 -8.802 3.724 -2.314 1.00 0.00 O ATOM 0 H SER A 21 -7.827 0.127 -0.917 1.00 0.00 H new ATOM 0 HA SER A 21 -8.833 1.199 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.102 2.231 -1.731 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.688 2.426 -0.714 1.00 0.00 H new ATOM 0 HG SER A 21 -9.275 4.403 -1.789 1.00 0.00 H new ATOM 291 N LYS A 22 -6.676 2.092 -4.210 1.00 0.00 N ATOM 292 CA LYS A 22 -5.390 2.571 -4.741 1.00 0.00 C ATOM 293 C LYS A 22 -5.010 3.938 -4.163 1.00 0.00 C ATOM 294 O LYS A 22 -3.847 4.167 -3.833 1.00 0.00 O ATOM 295 CB LYS A 22 -5.478 2.588 -6.276 1.00 0.00 C ATOM 296 CG LYS A 22 -4.096 2.616 -6.945 1.00 0.00 C ATOM 297 CD LYS A 22 -4.242 2.481 -8.469 1.00 0.00 C ATOM 298 CE LYS A 22 -2.909 2.183 -9.167 1.00 0.00 C ATOM 299 NZ LYS A 22 -1.960 3.326 -9.103 1.00 0.00 N ATOM 0 H LYS A 22 -7.401 2.009 -4.923 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.591 1.895 -4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.024 1.708 -6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.050 3.460 -6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.585 3.548 -6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.480 1.804 -6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.951 1.684 -8.693 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.661 3.403 -8.873 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.450 1.308 -8.706 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.098 1.931 -10.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.077 3.071 -9.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.384 4.155 -9.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.755 3.552 -8.109 1.00 0.00 H new ATOM 313 N SER A 23 -6.000 4.808 -3.951 1.00 0.00 N ATOM 314 CA SER A 23 -5.837 6.113 -3.292 1.00 0.00 C ATOM 315 C SER A 23 -5.510 5.982 -1.799 1.00 0.00 C ATOM 316 O SER A 23 -4.768 6.803 -1.258 1.00 0.00 O ATOM 317 CB SER A 23 -7.107 6.954 -3.467 1.00 0.00 C ATOM 318 OG SER A 23 -7.345 7.193 -4.846 1.00 0.00 O ATOM 0 H SER A 23 -6.961 4.624 -4.238 1.00 0.00 H new ATOM 0 HA SER A 23 -4.991 6.607 -3.771 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.959 6.436 -3.027 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.002 7.901 -2.938 1.00 0.00 H new ATOM 0 HG SER A 23 -8.159 7.729 -4.949 1.00 0.00 H new ATOM 324 N ASN A 24 -5.999 4.929 -1.135 1.00 0.00 N ATOM 325 CA ASN A 24 -5.660 4.632 0.258 1.00 0.00 C ATOM 326 C ASN A 24 -4.220 4.103 0.396 1.00 0.00 C ATOM 327 O ASN A 24 -3.482 4.580 1.260 1.00 0.00 O ATOM 328 CB ASN A 24 -6.709 3.662 0.816 1.00 0.00 C ATOM 329 CG ASN A 24 -6.522 3.386 2.292 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.100 2.308 2.675 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.825 4.325 3.158 1.00 0.00 N ATOM 0 H ASN A 24 -6.643 4.257 -1.552 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.683 5.548 0.848 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.704 4.075 0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.659 2.723 0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.708 4.155 4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.178 5.225 2.832 1.00 0.00 H new ATOM 338 N LEU A 25 -3.767 3.209 -0.497 1.00 0.00 N ATOM 339 CA LEU A 25 -2.348 2.829 -0.554 1.00 0.00 C ATOM 340 C LEU A 25 -1.463 4.040 -0.845 1.00 0.00 C ATOM 341 O LEU A 25 -0.462 4.248 -0.173 1.00 0.00 O ATOM 342 CB LEU A 25 -2.080 1.706 -1.578 1.00 0.00 C ATOM 343 CG LEU A 25 -0.586 1.347 -1.698 1.00 0.00 C ATOM 344 CD1 LEU A 25 0.045 0.998 -0.348 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.344 0.179 -2.650 1.00 0.00 C ATOM 0 H LEU A 25 -4.357 2.740 -1.184 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.092 2.438 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.640 0.817 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.454 2.015 -2.554 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.115 2.246 -2.095 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.098 0.753 -0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.041 1.851 0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.471 0.141 0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.724 -0.035 -2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.874 -0.702 -2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.709 0.438 -3.644 1.00 0.00 H new ATOM 357 N LYS A 26 -1.853 4.880 -1.798 1.00 0.00 N ATOM 358 CA LYS A 26 -1.131 6.122 -2.146 1.00 0.00 C ATOM 359 C LYS A 26 -0.930 7.028 -0.925 1.00 0.00 C ATOM 360 O LYS A 26 0.140 7.614 -0.761 1.00 0.00 O ATOM 361 CB LYS A 26 -1.874 6.818 -3.301 1.00 0.00 C ATOM 362 CG LYS A 26 -1.245 8.132 -3.807 1.00 0.00 C ATOM 363 CD LYS A 26 -1.705 9.424 -3.097 1.00 0.00 C ATOM 364 CE LYS A 26 -3.217 9.705 -3.158 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.691 9.983 -4.543 1.00 0.00 N ATOM 0 H LYS A 26 -2.688 4.725 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.123 5.879 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.939 6.122 -4.138 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.894 7.026 -2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.162 8.054 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.463 8.229 -4.871 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.404 9.371 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.177 10.269 -3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.759 8.848 -2.757 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.451 10.557 -2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.715 10.166 -4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.196 10.817 -4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.494 9.161 -5.149 1.00 0.00 H new ATOM 379 N ALA A 27 -1.912 7.092 -0.028 1.00 0.00 N ATOM 380 CA ALA A 27 -1.804 7.843 1.223 1.00 0.00 C ATOM 381 C ALA A 27 -0.843 7.164 2.217 1.00 0.00 C ATOM 382 O ALA A 27 -0.015 7.829 2.838 1.00 0.00 O ATOM 383 CB ALA A 27 -3.211 8.009 1.810 1.00 0.00 C ATOM 0 H ALA A 27 -2.809 6.622 -0.148 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.377 8.826 1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.152 8.567 2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.839 8.551 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.644 7.027 2.001 1.00 0.00 H new ATOM 389 N HIS A 28 -0.878 5.832 2.304 1.00 0.00 N ATOM 390 CA HIS A 28 0.055 5.028 3.100 1.00 0.00 C ATOM 391 C HIS A 28 1.508 5.120 2.583 1.00 0.00 C ATOM 392 O HIS A 28 2.456 5.195 3.366 1.00 0.00 O ATOM 393 CB HIS A 28 -0.473 3.590 3.132 1.00 0.00 C ATOM 394 CG HIS A 28 0.514 2.617 3.704 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.665 2.293 5.029 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.466 1.935 3.000 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.681 1.427 5.133 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.217 1.176 3.913 1.00 0.00 N ATOM 0 H HIS A 28 -1.572 5.269 1.812 1.00 0.00 H new ATOM 0 HA HIS A 28 0.103 5.420 4.116 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.390 3.558 3.721 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.734 3.282 2.120 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.101 2.650 5.801 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.615 1.973 1.931 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.025 0.990 6.059 1.00 0.00 H new ATOM 406 N MET A 29 1.704 5.195 1.266 1.00 0.00 N ATOM 407 CA MET A 29 3.012 5.401 0.631 1.00 0.00 C ATOM 408 C MET A 29 3.587 6.789 0.976 1.00 0.00 C ATOM 409 O MET A 29 4.794 6.926 1.158 1.00 0.00 O ATOM 410 CB MET A 29 2.889 5.216 -0.889 1.00 0.00 C ATOM 411 CG MET A 29 2.319 3.852 -1.322 1.00 0.00 C ATOM 412 SD MET A 29 3.413 2.744 -2.239 1.00 0.00 S ATOM 413 CE MET A 29 4.511 2.318 -0.879 1.00 0.00 C ATOM 0 H MET A 29 0.942 5.113 0.593 1.00 0.00 H new ATOM 0 HA MET A 29 3.707 4.657 1.019 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.252 6.005 -1.288 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.874 5.343 -1.339 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.983 3.328 -0.427 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.436 4.035 -1.934 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.971 1.349 -1.073 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.288 3.077 -0.787 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.940 2.270 0.048 1.00 0.00 H new ATOM 423 N ASN A 30 2.731 7.802 1.168 1.00 0.00 N ATOM 424 CA ASN A 30 3.135 9.119 1.677 1.00 0.00 C ATOM 425 C ASN A 30 3.463 9.116 3.187 1.00 0.00 C ATOM 426 O ASN A 30 4.240 9.964 3.630 1.00 0.00 O ATOM 427 CB ASN A 30 2.075 10.175 1.315 1.00 0.00 C ATOM 428 CG ASN A 30 2.210 10.675 -0.114 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.839 11.690 -0.381 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.642 9.992 -1.081 1.00 0.00 N ATOM 0 H ASN A 30 1.732 7.730 0.973 1.00 0.00 H new ATOM 0 HA ASN A 30 4.071 9.384 1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.081 9.749 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.159 11.018 2.000 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.727 10.309 -2.047 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.116 9.145 -0.866 1.00 0.00 H new ATOM 437 N ARG A 31 2.959 8.153 3.981 1.00 0.00 N ATOM 438 CA ARG A 31 3.405 7.956 5.380 1.00 0.00 C ATOM 439 C ARG A 31 4.838 7.428 5.430 1.00 0.00 C ATOM 440 O ARG A 31 5.634 7.920 6.230 1.00 0.00 O ATOM 441 CB ARG A 31 2.470 7.027 6.174 1.00 0.00 C ATOM 442 CG ARG A 31 1.040 7.578 6.299 1.00 0.00 C ATOM 443 CD ARG A 31 0.133 6.659 7.127 1.00 0.00 C ATOM 444 NE ARG A 31 0.516 6.630 8.553 1.00 0.00 N ATOM 445 CZ ARG A 31 -0.062 5.929 9.514 1.00 0.00 C ATOM 446 NH1 ARG A 31 -1.089 5.158 9.288 1.00 0.00 N ATOM 447 NH2 ARG A 31 0.385 5.991 10.735 1.00 0.00 N ATOM 0 H ARG A 31 2.240 7.495 3.679 1.00 0.00 H new ATOM 0 HA ARG A 31 3.370 8.936 5.855 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.437 6.052 5.688 1.00 0.00 H new ATOM 0 HB3 ARG A 31 2.882 6.872 7.171 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.072 8.565 6.761 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.614 7.705 5.304 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.900 6.995 7.037 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.176 5.648 6.721 1.00 0.00 H new ATOM 0 HE ARG A 31 1.309 7.211 8.825 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.472 5.081 8.346 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.510 4.631 10.054 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.186 6.583 10.955 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.066 5.448 11.471 1.00 0.00 H new ATOM 461 N HIS A 32 5.208 6.511 4.531 1.00 0.00 N ATOM 462 CA HIS A 32 6.601 6.062 4.391 1.00 0.00 C ATOM 463 C HIS A 32 7.560 7.216 4.019 1.00 0.00 C ATOM 464 O HIS A 32 8.709 7.230 4.464 1.00 0.00 O ATOM 465 CB HIS A 32 6.700 4.933 3.353 1.00 0.00 C ATOM 466 CG HIS A 32 6.230 3.583 3.836 1.00 0.00 C ATOM 467 ND1 HIS A 32 6.910 2.760 4.703 1.00 0.00 N ATOM 468 CD2 HIS A 32 5.151 2.877 3.376 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.271 1.584 4.768 1.00 0.00 C ATOM 470 NE2 HIS A 32 5.186 1.589 3.957 1.00 0.00 N ATOM 0 H HIS A 32 4.560 6.061 3.885 1.00 0.00 H new ATOM 0 HA HIS A 32 6.913 5.685 5.365 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.116 5.213 2.477 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.737 4.846 3.030 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.760 3.004 5.212 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.402 3.241 2.688 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.578 0.749 5.381 1.00 0.00 H new ATOM 478 N SER A 33 7.088 8.224 3.275 1.00 0.00 N ATOM 479 CA SER A 33 7.863 9.424 2.906 1.00 0.00 C ATOM 480 C SER A 33 8.172 10.380 4.074 1.00 0.00 C ATOM 481 O SER A 33 8.931 11.334 3.885 1.00 0.00 O ATOM 482 CB SER A 33 7.158 10.201 1.785 1.00 0.00 C ATOM 483 OG SER A 33 6.975 9.378 0.643 1.00 0.00 O ATOM 0 H SER A 33 6.138 8.232 2.903 1.00 0.00 H new ATOM 0 HA SER A 33 8.824 9.040 2.565 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.192 10.562 2.138 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.748 11.078 1.517 1.00 0.00 H new ATOM 0 HG SER A 33 6.303 8.692 0.838 1.00 0.00 H new ATOM 489 N THR A 34 7.635 10.153 5.282 1.00 0.00 N ATOM 490 CA THR A 34 7.917 10.991 6.469 1.00 0.00 C ATOM 491 C THR A 34 9.312 10.766 7.074 1.00 0.00 C ATOM 492 O THR A 34 9.795 11.612 7.829 1.00 0.00 O ATOM 493 CB THR A 34 6.856 10.838 7.574 1.00 0.00 C ATOM 494 OG1 THR A 34 6.819 9.525 8.091 1.00 0.00 O ATOM 495 CG2 THR A 34 5.452 11.225 7.105 1.00 0.00 C ATOM 0 H THR A 34 6.992 9.384 5.469 1.00 0.00 H new ATOM 0 HA THR A 34 7.882 12.009 6.081 1.00 0.00 H new ATOM 0 HB THR A 34 7.160 11.529 8.360 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.395 8.929 7.439 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.746 11.097 7.926 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.450 12.267 6.784 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.158 10.587 6.271 1.00 0.00 H new ATOM 503 N GLU A 35 9.992 9.666 6.728 1.00 0.00 N ATOM 504 CA GLU A 35 11.369 9.363 7.145 1.00 0.00 C ATOM 505 C GLU A 35 12.155 8.722 5.984 1.00 0.00 C ATOM 506 O GLU A 35 11.912 7.569 5.614 1.00 0.00 O ATOM 507 CB GLU A 35 11.339 8.466 8.397 1.00 0.00 C ATOM 508 CG GLU A 35 12.740 8.234 8.979 1.00 0.00 C ATOM 509 CD GLU A 35 12.669 7.404 10.275 1.00 0.00 C ATOM 510 OE1 GLU A 35 12.725 6.151 10.206 1.00 0.00 O ATOM 511 OE2 GLU A 35 12.567 7.995 11.378 1.00 0.00 O ATOM 0 H GLU A 35 9.589 8.941 6.134 1.00 0.00 H new ATOM 0 HA GLU A 35 11.888 10.285 7.406 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.704 8.925 9.155 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.890 7.506 8.143 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.361 7.719 8.246 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.216 9.193 9.183 1.00 0.00 H new ATOM 518 N LYS A 36 13.090 9.487 5.400 1.00 0.00 N ATOM 519 CA LYS A 36 13.894 9.135 4.216 1.00 0.00 C ATOM 520 C LYS A 36 15.372 9.511 4.402 1.00 0.00 C ATOM 521 O LYS A 36 16.241 8.680 4.051 1.00 0.00 O ATOM 522 CB LYS A 36 13.312 9.825 2.963 1.00 0.00 C ATOM 523 CG LYS A 36 11.906 9.351 2.537 1.00 0.00 C ATOM 524 CD LYS A 36 11.802 7.875 2.122 1.00 0.00 C ATOM 525 CE LYS A 36 12.704 7.544 0.924 1.00 0.00 C ATOM 526 NZ LYS A 36 12.556 6.128 0.499 1.00 0.00 N ATOM 527 OXT LYS A 36 15.657 10.626 4.897 1.00 0.00 O ATOM 0 H LYS A 36 13.318 10.415 5.757 1.00 0.00 H new ATOM 0 HA LYS A 36 13.848 8.054 4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 36 13.275 10.899 3.145 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.998 9.666 2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.217 9.527 3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.570 9.969 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.075 7.242 2.966 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.767 7.642 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.458 8.202 0.090 1.00 0.00 H new ATOM 0 HE3 LYS A 36 13.744 7.738 1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 13.180 5.942 -0.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.815 5.500 1.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.569 5.949 0.224 1.00 0.00 H new TER 541 LYS A 36 HETATM 542 ZN ZN A 101 3.861 0.262 3.551 1.00 0.00 ZN