USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 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 9 CYS SG : rot -160:sc=-0.00532 USER MOD Set 1.2: A 14 CYS SG : rot 59:sc= 0.263 USER MOD Set 1.3: A 16 GLN : amide:sc= 0.281 X(o=0.38,f=0.29) USER MOD Set 1.4: A 27 HIS : no HD1:sc= -0.051 K(o=0.38,f=-3.9) USER MOD Set 1.5: A 31 HIS : no HD1:sc= -0.111 K(o=0.38,f=-5.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -164:sc=-0.00654 (180deg=-0.231) USER MOD Single : A 2 SER OG : rot 42:sc= 1.25 USER MOD Single : A 5 LYS NZ :NH3+ -110:sc= 1.58 (180deg=-0.954) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0312 X(o=-0.031,f=-0.022) USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0.511 (180deg=0.298) USER MOD Single : A 29 HIS : no HD1:sc= -0.0121 X(o=-0.012,f=-0.45) USER MOD Single : A 30 LYS NZ :NH3+ 146:sc= -0.0831 (180deg=-0.35) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -56:sc= 0.321 USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= 0.584 (180deg=0.0562) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -21.903 -1.833 -0.436 1.00 15.04 N ATOM 2 CA MET A 1 -21.491 -2.666 0.707 1.00 13.09 C ATOM 3 C MET A 1 -20.170 -3.355 0.387 1.00 11.89 C ATOM 4 O MET A 1 -20.081 -4.099 -0.587 1.00 13.29 O ATOM 5 CB MET A 1 -22.568 -3.709 1.036 1.00 14.46 C ATOM 6 CG MET A 1 -23.821 -3.031 1.609 1.00 15.08 C ATOM 7 SD MET A 1 -23.564 -2.221 3.211 1.00 14.87 S ATOM 8 CE MET A 1 -23.654 -0.489 2.687 1.00 16.31 C ATOM 0 H1 MET A 1 -22.639 -1.164 -0.131 1.00 15.04 H new ATOM 0 H2 MET A 1 -21.082 -1.305 -0.794 1.00 15.04 H new ATOM 0 H3 MET A 1 -22.280 -2.441 -1.191 1.00 15.04 H new ATOM 0 HA MET A 1 -21.362 -2.026 1.580 1.00 13.09 H new ATOM 0 HB2 MET A 1 -22.829 -4.266 0.136 1.00 14.46 H new ATOM 0 HB3 MET A 1 -22.177 -4.429 1.755 1.00 14.46 H new ATOM 0 HG2 MET A 1 -24.178 -2.290 0.894 1.00 15.08 H new ATOM 0 HG3 MET A 1 -24.608 -3.778 1.715 1.00 15.08 H new ATOM 0 HE1 MET A 1 -23.516 0.160 3.552 1.00 16.31 H new ATOM 0 HE2 MET A 1 -22.872 -0.289 1.955 1.00 16.31 H new ATOM 0 HE3 MET A 1 -24.629 -0.295 2.239 1.00 16.31 H new ATOM 20 N SER A 2 -19.150 -3.100 1.209 1.00 9.52 N ATOM 21 CA SER A 2 -17.829 -3.675 1.014 1.00 8.54 C ATOM 22 C SER A 2 -16.980 -3.401 2.256 1.00 5.92 C ATOM 23 O SER A 2 -17.463 -2.799 3.216 1.00 4.30 O ATOM 24 CB SER A 2 -17.190 -3.065 -0.246 1.00 9.75 C ATOM 25 OG SER A 2 -17.610 -1.724 -0.404 1.00 10.76 O ATOM 0 H SER A 2 -19.222 -2.491 2.024 1.00 9.52 H new ATOM 0 HA SER A 2 -17.898 -4.754 0.872 1.00 8.54 H new ATOM 0 HB2 SER A 2 -16.104 -3.107 -0.169 1.00 9.75 H new ATOM 0 HB3 SER A 2 -17.470 -3.648 -1.124 1.00 9.75 H new ATOM 0 HG SER A 2 -17.608 -1.276 0.467 1.00 10.76 H new ATOM 31 N ASP A 3 -15.717 -3.845 2.238 1.00 6.28 N ATOM 32 CA ASP A 3 -14.810 -3.633 3.355 1.00 4.92 C ATOM 33 C ASP A 3 -14.248 -2.210 3.288 1.00 3.77 C ATOM 34 O ASP A 3 -13.054 -2.014 3.056 1.00 3.00 O ATOM 35 CB ASP A 3 -13.691 -4.681 3.304 1.00 7.40 C ATOM 36 CG ASP A 3 -12.783 -4.584 4.528 1.00 7.80 C ATOM 37 OD1 ASP A 3 -13.269 -4.079 5.563 1.00 8.12 O ATOM 38 OD2 ASP A 3 -11.619 -5.020 4.406 1.00 8.52 O ATOM 0 H ASP A 3 -15.306 -4.354 1.456 1.00 6.28 H new ATOM 0 HA ASP A 3 -15.339 -3.745 4.301 1.00 4.92 H new ATOM 0 HB2 ASP A 3 -14.127 -5.679 3.250 1.00 7.40 H new ATOM 0 HB3 ASP A 3 -13.100 -4.542 2.399 1.00 7.40 H new ATOM 43 N ASP A 4 -15.126 -1.218 3.487 1.00 3.94 N ATOM 44 CA ASP A 4 -14.746 0.186 3.443 1.00 3.36 C ATOM 45 C ASP A 4 -14.048 0.573 4.747 1.00 2.57 C ATOM 46 O ASP A 4 -14.578 1.359 5.531 1.00 3.08 O ATOM 47 CB ASP A 4 -16.001 1.039 3.217 1.00 4.53 C ATOM 48 CG ASP A 4 -16.638 0.732 1.866 1.00 6.90 C ATOM 49 OD1 ASP A 4 -17.491 -0.183 1.831 1.00 7.99 O ATOM 50 OD2 ASP A 4 -16.259 1.417 0.892 1.00 8.01 O ATOM 0 H ASP A 4 -16.115 -1.373 3.682 1.00 3.94 H new ATOM 0 HA ASP A 4 -14.051 0.360 2.622 1.00 3.36 H new ATOM 0 HB2 ASP A 4 -16.721 0.850 4.013 1.00 4.53 H new ATOM 0 HB3 ASP A 4 -15.740 2.096 3.268 1.00 4.53 H new ATOM 55 N LYS A 5 -12.852 0.015 4.968 1.00 1.52 N ATOM 56 CA LYS A 5 -12.062 0.286 6.162 1.00 0.94 C ATOM 57 C LYS A 5 -10.708 0.874 5.739 1.00 1.20 C ATOM 58 O LYS A 5 -10.351 0.792 4.568 1.00 1.55 O ATOM 59 CB LYS A 5 -11.897 -1.028 6.951 1.00 0.83 C ATOM 60 CG LYS A 5 -10.840 -1.928 6.293 1.00 1.82 C ATOM 61 CD LYS A 5 -10.523 -3.106 7.220 1.00 2.51 C ATOM 62 CE LYS A 5 -9.356 -3.920 6.651 1.00 2.23 C ATOM 63 NZ LYS A 5 -8.151 -3.088 6.479 1.00 2.70 N ATOM 0 H LYS A 5 -12.409 -0.637 4.320 1.00 1.52 H new ATOM 0 HA LYS A 5 -12.557 1.012 6.808 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -11.605 -0.807 7.978 1.00 0.83 H new ATOM 0 HB3 LYS A 5 -12.851 -1.553 6.997 1.00 0.83 H new ATOM 0 HG2 LYS A 5 -11.205 -2.295 5.334 1.00 1.82 H new ATOM 0 HG3 LYS A 5 -9.934 -1.356 6.092 1.00 1.82 H new ATOM 0 HD2 LYS A 5 -10.271 -2.739 8.215 1.00 2.51 H new ATOM 0 HD3 LYS A 5 -11.402 -3.741 7.328 1.00 2.51 H new ATOM 0 HE2 LYS A 5 -9.132 -4.753 7.318 1.00 2.23 H new ATOM 0 HE3 LYS A 5 -9.644 -4.349 5.691 1.00 2.23 H new ATOM 0 HZ1 LYS A 5 -7.969 -2.945 5.465 1.00 2.70 H new ATOM 0 HZ2 LYS A 5 -8.297 -2.166 6.938 1.00 2.70 H new ATOM 0 HZ3 LYS A 5 -7.335 -3.565 6.913 1.00 2.70 H new ATOM 77 N PRO A 6 -9.942 1.469 6.674 1.00 1.39 N ATOM 78 CA PRO A 6 -8.644 2.024 6.363 1.00 1.64 C ATOM 79 C PRO A 6 -7.614 0.906 6.162 1.00 1.12 C ATOM 80 O PRO A 6 -7.639 -0.103 6.870 1.00 1.59 O ATOM 81 CB PRO A 6 -8.281 2.901 7.564 1.00 2.20 C ATOM 82 CG PRO A 6 -9.274 2.554 8.681 1.00 2.44 C ATOM 83 CD PRO A 6 -10.321 1.625 8.065 1.00 1.77 C ATOM 0 HA PRO A 6 -8.656 2.600 5.437 1.00 1.64 H new ATOM 0 HB2 PRO A 6 -7.257 2.713 7.885 1.00 2.20 H new ATOM 0 HB3 PRO A 6 -8.344 3.958 7.305 1.00 2.20 H new ATOM 0 HG2 PRO A 6 -8.766 2.067 9.513 1.00 2.44 H new ATOM 0 HG3 PRO A 6 -9.742 3.455 9.077 1.00 2.44 H new ATOM 0 HD2 PRO A 6 -10.338 0.662 8.576 1.00 1.77 H new ATOM 0 HD3 PRO A 6 -11.321 2.050 8.152 1.00 1.77 H new ATOM 91 N PHE A 7 -6.702 1.101 5.197 1.00 0.47 N ATOM 92 CA PHE A 7 -5.631 0.150 4.913 1.00 0.17 C ATOM 93 C PHE A 7 -4.296 0.879 5.017 1.00 0.12 C ATOM 94 O PHE A 7 -3.938 1.634 4.117 1.00 0.09 O ATOM 95 CB PHE A 7 -5.807 -0.433 3.507 1.00 0.78 C ATOM 96 CG PHE A 7 -7.053 -1.271 3.343 1.00 1.00 C ATOM 97 CD1 PHE A 7 -8.274 -0.656 3.032 1.00 1.15 C ATOM 98 CD2 PHE A 7 -6.986 -2.669 3.486 1.00 1.20 C ATOM 99 CE1 PHE A 7 -9.431 -1.435 2.864 1.00 1.37 C ATOM 100 CE2 PHE A 7 -8.144 -3.449 3.320 1.00 1.39 C ATOM 101 CZ PHE A 7 -9.366 -2.830 3.008 1.00 1.43 C ATOM 0 H PHE A 7 -6.692 1.924 4.595 1.00 0.47 H new ATOM 0 HA PHE A 7 -5.661 -0.670 5.630 1.00 0.17 H new ATOM 0 HB2 PHE A 7 -5.833 0.384 2.786 1.00 0.78 H new ATOM 0 HB3 PHE A 7 -4.936 -1.043 3.266 1.00 0.78 H new ATOM 0 HD1 PHE A 7 -8.325 0.417 2.922 1.00 1.15 H new ATOM 0 HD2 PHE A 7 -6.045 -3.143 3.723 1.00 1.20 H new ATOM 0 HE1 PHE A 7 -10.371 -0.960 2.624 1.00 1.37 H new ATOM 0 HE2 PHE A 7 -8.094 -4.522 3.432 1.00 1.39 H new ATOM 0 HZ PHE A 7 -10.256 -3.428 2.879 1.00 1.43 H new ATOM 111 N LEU A 8 -3.569 0.661 6.119 1.00 0.19 N ATOM 112 CA LEU A 8 -2.292 1.324 6.356 1.00 0.15 C ATOM 113 C LEU A 8 -1.141 0.449 5.858 1.00 0.18 C ATOM 114 O LEU A 8 -0.935 -0.653 6.362 1.00 0.28 O ATOM 115 CB LEU A 8 -2.155 1.600 7.863 1.00 0.23 C ATOM 116 CG LEU A 8 -0.769 2.185 8.195 1.00 1.09 C ATOM 117 CD1 LEU A 8 -0.608 3.566 7.555 1.00 2.21 C ATOM 118 CD2 LEU A 8 -0.628 2.312 9.712 1.00 2.12 C ATOM 0 H LEU A 8 -3.851 0.024 6.864 1.00 0.19 H new ATOM 0 HA LEU A 8 -2.254 2.266 5.809 1.00 0.15 H new ATOM 0 HB2 LEU A 8 -2.932 2.295 8.181 1.00 0.23 H new ATOM 0 HB3 LEU A 8 -2.306 0.676 8.421 1.00 0.23 H new ATOM 0 HG LEU A 8 0.001 1.521 7.802 1.00 1.09 H new ATOM 0 HD11 LEU A 8 0.376 3.967 7.798 1.00 2.21 H new ATOM 0 HD12 LEU A 8 -0.707 3.479 6.473 1.00 2.21 H new ATOM 0 HD13 LEU A 8 -1.378 4.236 7.938 1.00 2.21 H new ATOM 0 HD21 LEU A 8 0.351 2.726 9.953 1.00 2.12 H new ATOM 0 HD22 LEU A 8 -1.405 2.973 10.096 1.00 2.12 H new ATOM 0 HD23 LEU A 8 -0.729 1.328 10.170 1.00 2.12 H new ATOM 130 N CYS A 9 -0.380 0.951 4.875 1.00 0.16 N ATOM 131 CA CYS A 9 0.782 0.239 4.361 1.00 0.27 C ATOM 132 C CYS A 9 1.941 0.433 5.329 1.00 0.58 C ATOM 133 O CYS A 9 2.682 1.406 5.208 1.00 0.78 O ATOM 134 CB CYS A 9 1.157 0.774 2.979 1.00 0.28 C ATOM 135 SG CYS A 9 2.668 -0.062 2.426 1.00 0.42 S ATOM 0 H CYS A 9 -0.555 1.849 4.424 1.00 0.16 H new ATOM 0 HA CYS A 9 0.553 -0.823 4.268 1.00 0.27 H new ATOM 0 HB2 CYS A 9 0.346 0.597 2.272 1.00 0.28 H new ATOM 0 HB3 CYS A 9 1.314 1.852 3.020 1.00 0.28 H new ATOM 0 HG CYS A 9 3.235 0.641 1.491 1.00 0.42 H new ATOM 140 N THR A 10 2.088 -0.488 6.288 1.00 0.76 N ATOM 141 CA THR A 10 3.144 -0.417 7.287 1.00 1.05 C ATOM 142 C THR A 10 4.500 -0.173 6.617 1.00 1.34 C ATOM 143 O THR A 10 5.022 -1.048 5.930 1.00 1.51 O ATOM 144 CB THR A 10 3.160 -1.726 8.087 1.00 1.20 C ATOM 145 OG1 THR A 10 1.844 -2.044 8.488 1.00 0.98 O ATOM 146 CG2 THR A 10 4.045 -1.570 9.325 1.00 1.43 C ATOM 0 H THR A 10 1.477 -1.299 6.388 1.00 0.76 H new ATOM 0 HA THR A 10 2.953 0.417 7.963 1.00 1.05 H new ATOM 0 HB THR A 10 3.558 -2.525 7.461 1.00 1.20 H new ATOM 0 HG1 THR A 10 1.851 -2.881 8.998 1.00 0.98 H new ATOM 0 HG21 THR A 10 4.051 -2.503 9.888 1.00 1.43 H new ATOM 0 HG22 THR A 10 5.062 -1.325 9.017 1.00 1.43 H new ATOM 0 HG23 THR A 10 3.654 -0.770 9.954 1.00 1.43 H new ATOM 154 N ALA A 11 5.060 1.027 6.823 1.00 1.44 N ATOM 155 CA ALA A 11 6.346 1.395 6.263 1.00 1.74 C ATOM 156 C ALA A 11 6.882 2.608 7.032 1.00 2.11 C ATOM 157 O ALA A 11 6.093 3.416 7.520 1.00 2.22 O ATOM 158 CB ALA A 11 6.185 1.704 4.773 1.00 1.48 C ATOM 0 H ALA A 11 4.627 1.761 7.383 1.00 1.44 H new ATOM 0 HA ALA A 11 7.058 0.575 6.358 1.00 1.74 H new ATOM 0 HB1 ALA A 11 7.152 1.981 4.352 1.00 1.48 H new ATOM 0 HB2 ALA A 11 5.804 0.822 4.258 1.00 1.48 H new ATOM 0 HB3 ALA A 11 5.485 2.529 4.646 1.00 1.48 H new ATOM 164 N PRO A 12 8.217 2.733 7.156 1.00 2.38 N ATOM 165 CA PRO A 12 8.848 3.803 7.914 1.00 2.75 C ATOM 166 C PRO A 12 8.668 5.157 7.226 1.00 2.68 C ATOM 167 O PRO A 12 7.795 5.934 7.604 1.00 2.83 O ATOM 168 CB PRO A 12 10.326 3.410 7.988 1.00 2.99 C ATOM 169 CG PRO A 12 10.539 2.418 6.846 1.00 2.79 C ATOM 170 CD PRO A 12 9.169 1.811 6.566 1.00 2.40 C ATOM 0 HA PRO A 12 8.404 3.917 8.903 1.00 2.75 H new ATOM 0 HB2 PRO A 12 10.971 4.282 7.876 1.00 2.99 H new ATOM 0 HB3 PRO A 12 10.565 2.958 8.951 1.00 2.99 H new ATOM 0 HG2 PRO A 12 10.934 2.918 5.962 1.00 2.79 H new ATOM 0 HG3 PRO A 12 11.259 1.648 7.125 1.00 2.79 H new ATOM 0 HD2 PRO A 12 8.999 1.701 5.495 1.00 2.40 H new ATOM 0 HD3 PRO A 12 9.081 0.818 7.007 1.00 2.40 H new ATOM 178 N GLY A 13 9.506 5.441 6.216 1.00 2.54 N ATOM 179 CA GLY A 13 9.482 6.716 5.516 1.00 2.49 C ATOM 180 C GLY A 13 8.364 6.765 4.478 1.00 2.17 C ATOM 181 O GLY A 13 8.545 7.331 3.403 1.00 1.96 O ATOM 0 H GLY A 13 10.212 4.791 5.870 1.00 2.54 H new ATOM 0 HA2 GLY A 13 9.348 7.524 6.235 1.00 2.49 H new ATOM 0 HA3 GLY A 13 10.442 6.881 5.026 1.00 2.49 H new ATOM 185 N CYS A 14 7.204 6.181 4.795 1.00 2.18 N ATOM 186 CA CYS A 14 6.062 6.218 3.892 1.00 1.95 C ATOM 187 C CYS A 14 4.761 6.138 4.691 1.00 2.35 C ATOM 188 O CYS A 14 4.066 7.138 4.828 1.00 4.58 O ATOM 189 CB CYS A 14 6.177 5.080 2.879 1.00 1.33 C ATOM 190 SG CYS A 14 4.707 5.085 1.829 1.00 0.95 S ATOM 0 H CYS A 14 7.037 5.680 5.668 1.00 2.18 H new ATOM 0 HA CYS A 14 6.052 7.160 3.343 1.00 1.95 H new ATOM 0 HB2 CYS A 14 7.074 5.204 2.273 1.00 1.33 H new ATOM 0 HB3 CYS A 14 6.270 4.124 3.394 1.00 1.33 H new ATOM 0 HG CYS A 14 4.608 6.233 1.226 1.00 0.95 H new ATOM 195 N GLY A 15 4.441 4.946 5.217 1.00 0.40 N ATOM 196 CA GLY A 15 3.239 4.731 6.019 1.00 0.44 C ATOM 197 C GLY A 15 2.000 5.380 5.390 1.00 0.38 C ATOM 198 O GLY A 15 1.258 6.075 6.079 1.00 0.38 O ATOM 0 H GLY A 15 5.011 4.109 5.096 1.00 0.40 H new ATOM 0 HA2 GLY A 15 3.068 3.661 6.134 1.00 0.44 H new ATOM 0 HA3 GLY A 15 3.393 5.139 7.018 1.00 0.44 H new ATOM 202 N GLN A 16 1.767 5.151 4.086 1.00 0.32 N ATOM 203 CA GLN A 16 0.605 5.715 3.412 1.00 0.25 C ATOM 204 C GLN A 16 -0.613 4.835 3.678 1.00 0.25 C ATOM 205 O GLN A 16 -0.482 3.619 3.835 1.00 0.39 O ATOM 206 CB GLN A 16 0.877 5.836 1.912 1.00 0.26 C ATOM 207 CG GLN A 16 1.703 7.097 1.641 1.00 0.39 C ATOM 208 CD GLN A 16 2.116 7.176 0.176 1.00 0.41 C ATOM 209 OE1 GLN A 16 3.303 7.155 -0.136 1.00 0.51 O ATOM 210 NE2 GLN A 16 1.135 7.265 -0.721 1.00 0.34 N ATOM 0 H GLN A 16 2.368 4.583 3.489 1.00 0.32 H new ATOM 0 HA GLN A 16 0.405 6.714 3.800 1.00 0.25 H new ATOM 0 HB2 GLN A 16 1.412 4.955 1.557 1.00 0.26 H new ATOM 0 HB3 GLN A 16 -0.064 5.880 1.364 1.00 0.26 H new ATOM 0 HG2 GLN A 16 1.122 7.980 1.907 1.00 0.39 H new ATOM 0 HG3 GLN A 16 2.591 7.097 2.273 1.00 0.39 H new ATOM 0 HE21 GLN A 16 0.163 7.279 -0.414 1.00 0.34 H new ATOM 0 HE22 GLN A 16 1.356 7.319 -1.715 1.00 0.34 H new ATOM 219 N ARG A 17 -1.794 5.463 3.731 1.00 0.16 N ATOM 220 CA ARG A 17 -3.041 4.768 4.012 1.00 0.27 C ATOM 221 C ARG A 17 -4.042 5.050 2.903 1.00 0.21 C ATOM 222 O ARG A 17 -4.045 6.137 2.327 1.00 0.29 O ATOM 223 CB ARG A 17 -3.576 5.243 5.367 1.00 0.44 C ATOM 224 CG ARG A 17 -4.920 4.566 5.704 1.00 0.20 C ATOM 225 CD ARG A 17 -6.088 5.531 5.437 1.00 0.82 C ATOM 226 NE ARG A 17 -5.951 6.780 6.206 1.00 2.06 N ATOM 227 CZ ARG A 17 -6.175 6.869 7.531 1.00 3.34 C ATOM 228 NH1 ARG A 17 -6.520 5.785 8.236 1.00 3.25 N ATOM 229 NH2 ARG A 17 -6.052 8.052 8.147 1.00 5.61 N ATOM 0 H ARG A 17 -1.904 6.466 3.580 1.00 0.16 H new ATOM 0 HA ARG A 17 -2.875 3.692 4.054 1.00 0.27 H new ATOM 0 HB2 ARG A 17 -2.848 5.020 6.147 1.00 0.44 H new ATOM 0 HB3 ARG A 17 -3.705 6.325 5.351 1.00 0.44 H new ATOM 0 HG2 ARG A 17 -5.041 3.664 5.104 1.00 0.20 H new ATOM 0 HG3 ARG A 17 -4.927 4.257 6.749 1.00 0.20 H new ATOM 0 HD2 ARG A 17 -6.133 5.762 4.373 1.00 0.82 H new ATOM 0 HD3 ARG A 17 -7.028 5.045 5.697 1.00 0.82 H new ATOM 0 HE ARG A 17 -5.671 7.624 5.707 1.00 2.06 H new ATOM 0 HH11 ARG A 17 -6.615 4.883 7.770 1.00 3.25 H new ATOM 0 HH12 ARG A 17 -6.688 5.861 9.239 1.00 3.25 H new ATOM 0 HH21 ARG A 17 -5.790 8.880 7.613 1.00 5.61 H new ATOM 0 HH22 ARG A 17 -6.221 8.125 9.150 1.00 5.61 H new ATOM 243 N PHE A 18 -4.890 4.061 2.609 1.00 0.31 N ATOM 244 CA PHE A 18 -5.897 4.177 1.571 1.00 0.33 C ATOM 245 C PHE A 18 -7.194 3.541 2.056 1.00 0.63 C ATOM 246 O PHE A 18 -7.173 2.701 2.953 1.00 0.91 O ATOM 247 CB PHE A 18 -5.394 3.485 0.298 1.00 0.06 C ATOM 248 CG PHE A 18 -3.938 3.778 -0.014 1.00 0.06 C ATOM 249 CD1 PHE A 18 -2.922 3.098 0.682 1.00 0.06 C ATOM 250 CD2 PHE A 18 -3.597 4.734 -0.989 1.00 0.14 C ATOM 251 CE1 PHE A 18 -1.574 3.371 0.408 1.00 0.09 C ATOM 252 CE2 PHE A 18 -2.244 5.004 -1.265 1.00 0.15 C ATOM 253 CZ PHE A 18 -1.235 4.322 -0.564 1.00 0.11 C ATOM 0 H PHE A 18 -4.891 3.161 3.088 1.00 0.31 H new ATOM 0 HA PHE A 18 -6.086 5.227 1.346 1.00 0.33 H new ATOM 0 HB2 PHE A 18 -5.525 2.408 0.403 1.00 0.06 H new ATOM 0 HB3 PHE A 18 -6.009 3.800 -0.545 1.00 0.06 H new ATOM 0 HD1 PHE A 18 -3.181 2.363 1.430 1.00 0.06 H new ATOM 0 HD2 PHE A 18 -4.373 5.260 -1.525 1.00 0.14 H new ATOM 0 HE1 PHE A 18 -0.797 2.848 0.946 1.00 0.09 H new ATOM 0 HE2 PHE A 18 -1.981 5.735 -2.015 1.00 0.15 H new ATOM 0 HZ PHE A 18 -0.197 4.531 -0.775 1.00 0.11 H new ATOM 263 N THR A 19 -8.321 3.944 1.465 1.00 0.79 N ATOM 264 CA THR A 19 -9.628 3.412 1.836 1.00 1.07 C ATOM 265 C THR A 19 -9.888 2.088 1.107 1.00 0.64 C ATOM 266 O THR A 19 -10.790 1.345 1.482 1.00 0.74 O ATOM 267 CB THR A 19 -10.706 4.448 1.485 1.00 1.53 C ATOM 268 OG1 THR A 19 -10.251 5.739 1.837 1.00 3.17 O ATOM 269 CG2 THR A 19 -11.997 4.143 2.251 1.00 3.15 C ATOM 0 H THR A 19 -8.351 4.642 0.722 1.00 0.79 H new ATOM 0 HA THR A 19 -9.655 3.215 2.908 1.00 1.07 H new ATOM 0 HB THR A 19 -10.904 4.404 0.414 1.00 1.53 H new ATOM 0 HG1 THR A 19 -10.938 6.401 1.612 1.00 3.17 H new ATOM 0 HG21 THR A 19 -12.755 4.883 1.995 1.00 3.15 H new ATOM 0 HG22 THR A 19 -12.354 3.149 1.981 1.00 3.15 H new ATOM 0 HG23 THR A 19 -11.801 4.179 3.323 1.00 3.15 H new ATOM 277 N ASN A 20 -9.094 1.801 0.062 1.00 0.27 N ATOM 278 CA ASN A 20 -9.249 0.589 -0.730 1.00 0.30 C ATOM 279 C ASN A 20 -7.959 -0.214 -0.714 1.00 0.23 C ATOM 280 O ASN A 20 -6.868 0.355 -0.808 1.00 0.28 O ATOM 281 CB ASN A 20 -9.596 0.972 -2.172 1.00 0.82 C ATOM 282 CG ASN A 20 -11.104 1.024 -2.378 1.00 0.59 C ATOM 283 OD1 ASN A 20 -11.757 1.976 -1.960 1.00 1.11 O ATOM 284 ND2 ASN A 20 -11.654 -0.004 -3.026 1.00 2.52 N ATOM 0 H ASN A 20 -8.333 2.405 -0.249 1.00 0.27 H new ATOM 0 HA ASN A 20 -10.048 -0.019 -0.306 1.00 0.30 H new ATOM 0 HB2 ASN A 20 -9.160 1.943 -2.409 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -9.157 0.249 -2.859 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -12.660 -0.022 -3.193 1.00 2.52 H new ATOM 0 HD22 ASN A 20 -11.069 -0.772 -3.354 1.00 2.52 H new ATOM 291 N GLU A 21 -8.084 -1.541 -0.613 1.00 0.15 N ATOM 292 CA GLU A 21 -6.932 -2.423 -0.655 1.00 0.18 C ATOM 293 C GLU A 21 -6.322 -2.381 -2.056 1.00 0.10 C ATOM 294 O GLU A 21 -5.141 -2.662 -2.226 1.00 0.07 O ATOM 295 CB GLU A 21 -7.348 -3.849 -0.270 1.00 0.31 C ATOM 296 CG GLU A 21 -8.340 -4.421 -1.290 1.00 0.39 C ATOM 297 CD GLU A 21 -8.813 -5.804 -0.860 1.00 0.65 C ATOM 298 OE1 GLU A 21 -7.951 -6.708 -0.813 1.00 0.59 O ATOM 299 OE2 GLU A 21 -10.025 -5.931 -0.586 1.00 1.63 O ATOM 0 H GLU A 21 -8.977 -2.021 -0.502 1.00 0.15 H new ATOM 0 HA GLU A 21 -6.182 -2.091 0.063 1.00 0.18 H new ATOM 0 HB2 GLU A 21 -6.466 -4.488 -0.216 1.00 0.31 H new ATOM 0 HB3 GLU A 21 -7.801 -3.845 0.722 1.00 0.31 H new ATOM 0 HG2 GLU A 21 -9.195 -3.752 -1.388 1.00 0.39 H new ATOM 0 HG3 GLU A 21 -7.868 -4.481 -2.271 1.00 0.39 H new ATOM 306 N ASP A 22 -7.139 -2.018 -3.055 1.00 0.17 N ATOM 307 CA ASP A 22 -6.695 -1.897 -4.431 1.00 0.11 C ATOM 308 C ASP A 22 -5.523 -0.923 -4.509 1.00 0.04 C ATOM 309 O ASP A 22 -4.502 -1.212 -5.133 1.00 0.03 O ATOM 310 CB ASP A 22 -7.860 -1.386 -5.283 1.00 0.09 C ATOM 311 CG ASP A 22 -9.121 -2.212 -5.054 1.00 0.05 C ATOM 312 OD1 ASP A 22 -9.839 -1.889 -4.078 1.00 0.13 O ATOM 313 OD2 ASP A 22 -9.344 -3.144 -5.854 1.00 0.12 O ATOM 0 H ASP A 22 -8.127 -1.802 -2.920 1.00 0.17 H new ATOM 0 HA ASP A 22 -6.368 -2.868 -4.803 1.00 0.11 H new ATOM 0 HB2 ASP A 22 -8.058 -0.342 -5.042 1.00 0.09 H new ATOM 0 HB3 ASP A 22 -7.585 -1.423 -6.337 1.00 0.09 H new ATOM 318 N HIS A 23 -5.677 0.239 -3.867 1.00 0.08 N ATOM 319 CA HIS A 23 -4.645 1.260 -3.860 1.00 0.10 C ATOM 320 C HIS A 23 -3.448 0.768 -3.055 1.00 0.08 C ATOM 321 O HIS A 23 -2.303 1.063 -3.393 1.00 0.09 O ATOM 322 CB HIS A 23 -5.210 2.548 -3.262 1.00 0.15 C ATOM 323 CG HIS A 23 -6.439 3.039 -3.982 1.00 0.18 C ATOM 324 ND1 HIS A 23 -7.366 3.890 -3.390 1.00 2.17 N ATOM 325 CD2 HIS A 23 -6.926 2.817 -5.247 1.00 2.19 C ATOM 326 CE1 HIS A 23 -8.326 4.120 -4.308 1.00 1.38 C ATOM 327 NE2 HIS A 23 -8.116 3.493 -5.466 1.00 1.44 N ATOM 0 H HIS A 23 -6.516 0.490 -3.344 1.00 0.08 H new ATOM 0 HA HIS A 23 -4.316 1.464 -4.879 1.00 0.10 H new ATOM 0 HB2 HIS A 23 -5.453 2.379 -2.213 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -4.444 3.323 -3.291 1.00 0.15 H new ATOM 0 HD2 HIS A 23 -6.441 2.192 -5.982 1.00 2.19 H new ATOM 0 HE1 HIS A 23 -9.183 4.751 -4.123 1.00 1.38 H new ATOM 0 HE2 HIS A 23 -8.691 3.507 -6.308 1.00 1.44 H new ATOM 335 N LEU A 24 -3.713 0.008 -1.989 1.00 0.05 N ATOM 336 CA LEU A 24 -2.655 -0.543 -1.162 1.00 0.04 C ATOM 337 C LEU A 24 -1.857 -1.572 -1.964 1.00 0.06 C ATOM 338 O LEU A 24 -0.664 -1.717 -1.752 1.00 0.07 O ATOM 339 CB LEU A 24 -3.260 -1.194 0.084 1.00 0.02 C ATOM 340 CG LEU A 24 -2.179 -1.358 1.171 1.00 0.10 C ATOM 341 CD1 LEU A 24 -2.210 -0.155 2.107 1.00 0.20 C ATOM 342 CD2 LEU A 24 -2.455 -2.630 1.976 1.00 0.39 C ATOM 0 H LEU A 24 -4.655 -0.236 -1.684 1.00 0.05 H new ATOM 0 HA LEU A 24 -1.984 0.257 -0.850 1.00 0.04 H new ATOM 0 HB2 LEU A 24 -4.079 -0.582 0.463 1.00 0.02 H new ATOM 0 HB3 LEU A 24 -3.681 -2.166 -0.172 1.00 0.02 H new ATOM 0 HG LEU A 24 -1.199 -1.428 0.698 1.00 0.10 H new ATOM 0 HD11 LEU A 24 -1.445 -0.272 2.875 1.00 0.20 H new ATOM 0 HD12 LEU A 24 -2.016 0.754 1.538 1.00 0.20 H new ATOM 0 HD13 LEU A 24 -3.190 -0.086 2.578 1.00 0.20 H new ATOM 0 HD21 LEU A 24 -1.691 -2.747 2.745 1.00 0.39 H new ATOM 0 HD22 LEU A 24 -3.435 -2.557 2.447 1.00 0.39 H new ATOM 0 HD23 LEU A 24 -2.435 -3.493 1.311 1.00 0.39 H new ATOM 354 N ALA A 25 -2.525 -2.286 -2.881 1.00 0.07 N ATOM 355 CA ALA A 25 -1.886 -3.311 -3.693 1.00 0.09 C ATOM 356 C ALA A 25 -0.831 -2.689 -4.606 1.00 0.11 C ATOM 357 O ALA A 25 0.338 -3.067 -4.543 1.00 0.14 O ATOM 358 CB ALA A 25 -2.948 -4.041 -4.517 1.00 0.07 C ATOM 0 H ALA A 25 -3.519 -2.164 -3.074 1.00 0.07 H new ATOM 0 HA ALA A 25 -1.386 -4.027 -3.040 1.00 0.09 H new ATOM 0 HB1 ALA A 25 -2.471 -4.809 -5.126 1.00 0.07 H new ATOM 0 HB2 ALA A 25 -3.672 -4.506 -3.848 1.00 0.07 H new ATOM 0 HB3 ALA A 25 -3.458 -3.329 -5.165 1.00 0.07 H new ATOM 364 N VAL A 26 -1.238 -1.736 -5.454 1.00 0.11 N ATOM 365 CA VAL A 26 -0.308 -1.080 -6.370 1.00 0.14 C ATOM 366 C VAL A 26 0.793 -0.379 -5.573 1.00 0.16 C ATOM 367 O VAL A 26 1.957 -0.387 -5.977 1.00 0.22 O ATOM 368 CB VAL A 26 -1.058 -0.083 -7.279 1.00 0.14 C ATOM 369 CG1 VAL A 26 -2.078 -0.838 -8.136 1.00 0.13 C ATOM 370 CG2 VAL A 26 -1.784 0.982 -6.445 1.00 0.13 C ATOM 0 H VAL A 26 -2.201 -1.406 -5.522 1.00 0.11 H new ATOM 0 HA VAL A 26 0.153 -1.831 -7.011 1.00 0.14 H new ATOM 0 HB VAL A 26 -0.329 0.414 -7.918 1.00 0.14 H new ATOM 0 HG11 VAL A 26 -2.607 -0.133 -8.777 1.00 0.13 H new ATOM 0 HG12 VAL A 26 -1.562 -1.573 -8.753 1.00 0.13 H new ATOM 0 HG13 VAL A 26 -2.793 -1.346 -7.488 1.00 0.13 H new ATOM 0 HG21 VAL A 26 -2.304 1.672 -7.109 1.00 0.13 H new ATOM 0 HG22 VAL A 26 -2.505 0.499 -5.786 1.00 0.13 H new ATOM 0 HG23 VAL A 26 -1.058 1.533 -5.847 1.00 0.13 H new ATOM 380 N HIS A 27 0.423 0.221 -4.439 1.00 0.12 N ATOM 381 CA HIS A 27 1.366 0.919 -3.592 1.00 0.14 C ATOM 382 C HIS A 27 2.349 -0.076 -2.969 1.00 0.15 C ATOM 383 O HIS A 27 3.532 0.228 -2.832 1.00 0.24 O ATOM 384 CB HIS A 27 0.591 1.675 -2.518 1.00 0.23 C ATOM 385 CG HIS A 27 1.490 2.394 -1.563 1.00 0.43 C ATOM 386 ND1 HIS A 27 2.219 3.519 -1.920 1.00 0.56 N ATOM 387 CD2 HIS A 27 1.799 2.168 -0.255 1.00 0.60 C ATOM 388 CE1 HIS A 27 2.907 3.893 -0.827 1.00 0.73 C ATOM 389 NE2 HIS A 27 2.693 3.106 0.232 1.00 0.76 N ATOM 0 H HIS A 27 -0.536 0.231 -4.092 1.00 0.12 H new ATOM 0 HA HIS A 27 1.945 1.631 -4.180 1.00 0.14 H new ATOM 0 HB2 HIS A 27 -0.077 2.393 -2.994 1.00 0.23 H new ATOM 0 HB3 HIS A 27 -0.035 0.975 -1.965 1.00 0.23 H new ATOM 0 HD2 HIS A 27 1.395 1.355 0.331 1.00 0.60 H new ATOM 0 HE1 HIS A 27 3.568 4.747 -0.807 1.00 0.73 H new ATOM 0 HE2 HIS A 27 3.091 3.179 1.169 1.00 0.76 H new ATOM 397 N LYS A 28 1.860 -1.265 -2.596 1.00 0.18 N ATOM 398 CA LYS A 28 2.701 -2.297 -2.017 1.00 0.18 C ATOM 399 C LYS A 28 3.702 -2.775 -3.054 1.00 0.19 C ATOM 400 O LYS A 28 4.886 -2.819 -2.778 1.00 0.47 O ATOM 401 CB LYS A 28 1.848 -3.475 -1.531 1.00 0.37 C ATOM 402 CG LYS A 28 1.479 -3.281 -0.057 1.00 1.81 C ATOM 403 CD LYS A 28 0.482 -4.364 0.389 1.00 3.29 C ATOM 404 CE LYS A 28 1.031 -5.772 0.098 1.00 3.66 C ATOM 405 NZ LYS A 28 2.382 -5.958 0.661 1.00 2.75 N ATOM 0 H LYS A 28 0.879 -1.528 -2.689 1.00 0.18 H new ATOM 0 HA LYS A 28 3.234 -1.881 -1.162 1.00 0.18 H new ATOM 0 HB2 LYS A 28 0.943 -3.553 -2.134 1.00 0.37 H new ATOM 0 HB3 LYS A 28 2.396 -4.408 -1.657 1.00 0.37 H new ATOM 0 HG2 LYS A 28 2.377 -3.327 0.559 1.00 1.81 H new ATOM 0 HG3 LYS A 28 1.043 -2.293 0.089 1.00 1.81 H new ATOM 0 HD2 LYS A 28 0.281 -4.261 1.455 1.00 3.29 H new ATOM 0 HD3 LYS A 28 -0.467 -4.225 -0.129 1.00 3.29 H new ATOM 0 HE2 LYS A 28 0.356 -6.519 0.516 1.00 3.66 H new ATOM 0 HE3 LYS A 28 1.060 -5.936 -0.979 1.00 3.66 H new ATOM 0 HZ1 LYS A 28 2.726 -6.912 0.430 1.00 2.75 H new ATOM 0 HZ2 LYS A 28 3.027 -5.250 0.256 1.00 2.75 H new ATOM 0 HZ3 LYS A 28 2.346 -5.843 1.694 1.00 2.75 H new ATOM 419 N HIS A 29 3.217 -3.133 -4.251 1.00 0.13 N ATOM 420 CA HIS A 29 4.078 -3.625 -5.319 1.00 0.28 C ATOM 421 C HIS A 29 5.224 -2.645 -5.577 1.00 0.30 C ATOM 422 O HIS A 29 6.345 -3.067 -5.844 1.00 0.42 O ATOM 423 CB HIS A 29 3.249 -3.836 -6.589 1.00 0.40 C ATOM 424 CG HIS A 29 4.065 -4.402 -7.726 1.00 0.84 C ATOM 425 ND1 HIS A 29 5.188 -5.201 -7.526 1.00 0.54 N ATOM 426 CD2 HIS A 29 3.944 -4.301 -9.089 1.00 1.79 C ATOM 427 CE1 HIS A 29 5.660 -5.521 -8.748 1.00 1.09 C ATOM 428 NE2 HIS A 29 4.944 -5.003 -9.747 1.00 1.94 N ATOM 0 H HIS A 29 2.228 -3.088 -4.498 1.00 0.13 H new ATOM 0 HA HIS A 29 4.513 -4.578 -5.018 1.00 0.28 H new ATOM 0 HB2 HIS A 29 2.421 -4.510 -6.370 1.00 0.40 H new ATOM 0 HB3 HIS A 29 2.814 -2.885 -6.897 1.00 0.40 H new ATOM 0 HD2 HIS A 29 3.166 -3.743 -9.589 1.00 1.79 H new ATOM 0 HE1 HIS A 29 6.533 -6.137 -8.903 1.00 1.09 H new ATOM 0 HE2 HIS A 29 5.095 -5.099 -10.751 1.00 1.94 H new ATOM 436 N LYS A 30 4.944 -1.337 -5.493 1.00 0.22 N ATOM 437 CA LYS A 30 5.962 -0.317 -5.700 1.00 0.30 C ATOM 438 C LYS A 30 7.129 -0.541 -4.732 1.00 0.30 C ATOM 439 O LYS A 30 8.287 -0.374 -5.107 1.00 0.46 O ATOM 440 CB LYS A 30 5.340 1.066 -5.499 1.00 0.33 C ATOM 441 CG LYS A 30 6.366 2.156 -5.829 1.00 0.70 C ATOM 442 CD LYS A 30 5.700 3.542 -5.793 1.00 0.61 C ATOM 443 CE LYS A 30 4.987 3.774 -4.453 1.00 3.19 C ATOM 444 NZ LYS A 30 5.867 3.467 -3.309 1.00 5.32 N ATOM 0 H LYS A 30 4.017 -0.968 -5.282 1.00 0.22 H new ATOM 0 HA LYS A 30 6.349 -0.381 -6.717 1.00 0.30 H new ATOM 0 HB2 LYS A 30 4.463 1.175 -6.137 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.000 1.175 -4.469 1.00 0.33 H new ATOM 0 HG2 LYS A 30 7.188 2.121 -5.113 1.00 0.70 H new ATOM 0 HG3 LYS A 30 6.794 1.976 -6.815 1.00 0.70 H new ATOM 0 HD2 LYS A 30 6.452 4.315 -5.948 1.00 0.61 H new ATOM 0 HD3 LYS A 30 4.983 3.627 -6.610 1.00 0.61 H new ATOM 0 HE2 LYS A 30 4.657 4.811 -4.391 1.00 3.19 H new ATOM 0 HE3 LYS A 30 4.094 3.151 -4.403 1.00 3.19 H new ATOM 0 HZ1 LYS A 30 5.652 4.113 -2.523 1.00 5.32 H new ATOM 0 HZ2 LYS A 30 5.710 2.485 -3.004 1.00 5.32 H new ATOM 0 HZ3 LYS A 30 6.860 3.586 -3.593 1.00 5.32 H new ATOM 458 N HIS A 31 6.819 -0.924 -3.485 1.00 0.14 N ATOM 459 CA HIS A 31 7.839 -1.202 -2.484 1.00 0.13 C ATOM 460 C HIS A 31 8.420 -2.590 -2.736 1.00 0.22 C ATOM 461 O HIS A 31 9.632 -2.752 -2.866 1.00 0.26 O ATOM 462 CB HIS A 31 7.217 -1.134 -1.085 1.00 0.30 C ATOM 463 CG HIS A 31 6.704 0.238 -0.737 1.00 0.34 C ATOM 464 ND1 HIS A 31 7.537 1.350 -0.673 1.00 0.40 N ATOM 465 CD2 HIS A 31 5.453 0.715 -0.419 1.00 0.45 C ATOM 466 CE1 HIS A 31 6.762 2.398 -0.332 1.00 0.56 C ATOM 467 NE2 HIS A 31 5.479 2.079 -0.162 1.00 0.62 N ATOM 0 H HIS A 31 5.863 -1.047 -3.152 1.00 0.14 H new ATOM 0 HA HIS A 31 8.636 -0.461 -2.550 1.00 0.13 H new ATOM 0 HB2 HIS A 31 6.397 -1.849 -1.022 1.00 0.30 H new ATOM 0 HB3 HIS A 31 7.961 -1.436 -0.347 1.00 0.30 H new ATOM 0 HD2 HIS A 31 4.563 0.105 -0.375 1.00 0.45 H new ATOM 0 HE1 HIS A 31 7.144 3.401 -0.208 1.00 0.56 H new ATOM 0 HE2 HIS A 31 4.703 2.690 0.095 1.00 0.62 H new ATOM 475 N GLU A 32 7.535 -3.589 -2.802 1.00 0.50 N ATOM 476 CA GLU A 32 7.910 -4.973 -3.029 1.00 0.78 C ATOM 477 C GLU A 32 8.096 -5.206 -4.529 1.00 1.41 C ATOM 478 O GLU A 32 7.489 -6.112 -5.105 1.00 3.15 O ATOM 479 CB GLU A 32 6.806 -5.880 -2.466 1.00 1.65 C ATOM 480 CG GLU A 32 6.673 -5.675 -0.948 1.00 2.34 C ATOM 481 CD GLU A 32 5.214 -5.777 -0.509 1.00 1.71 C ATOM 482 OE1 GLU A 32 4.691 -6.913 -0.515 1.00 1.16 O ATOM 483 OE2 GLU A 32 4.642 -4.715 -0.172 1.00 2.51 O ATOM 0 H GLU A 32 6.530 -3.450 -2.697 1.00 0.50 H new ATOM 0 HA GLU A 32 8.849 -5.204 -2.526 1.00 0.78 H new ATOM 0 HB2 GLU A 32 5.858 -5.657 -2.955 1.00 1.65 H new ATOM 0 HB3 GLU A 32 7.038 -6.923 -2.681 1.00 1.65 H new ATOM 0 HG2 GLU A 32 7.268 -6.422 -0.423 1.00 2.34 H new ATOM 0 HG3 GLU A 32 7.072 -4.699 -0.673 1.00 2.34 H new ATOM 490 N MET A 33 8.935 -4.378 -5.160 1.00 0.85 N ATOM 491 CA MET A 33 9.195 -4.483 -6.584 1.00 1.20 C ATOM 492 C MET A 33 10.167 -5.634 -6.841 1.00 3.34 C ATOM 493 O MET A 33 11.367 -5.417 -7.007 1.00 4.19 O ATOM 494 CB MET A 33 9.755 -3.150 -7.098 1.00 1.35 C ATOM 495 CG MET A 33 9.778 -3.151 -8.628 1.00 2.03 C ATOM 496 SD MET A 33 10.393 -1.610 -9.350 1.00 4.19 S ATOM 497 CE MET A 33 10.212 -2.024 -11.103 1.00 2.52 C ATOM 0 H MET A 33 9.444 -3.626 -4.696 1.00 0.85 H new ATOM 0 HA MET A 33 8.271 -4.694 -7.122 1.00 1.20 H new ATOM 0 HB2 MET A 33 9.143 -2.324 -6.735 1.00 1.35 H new ATOM 0 HB3 MET A 33 10.762 -2.995 -6.710 1.00 1.35 H new ATOM 0 HG2 MET A 33 10.401 -3.977 -8.972 1.00 2.03 H new ATOM 0 HG3 MET A 33 8.769 -3.337 -8.997 1.00 2.03 H new ATOM 0 HE1 MET A 33 10.546 -1.184 -11.712 1.00 2.52 H new ATOM 0 HE2 MET A 33 10.816 -2.902 -11.334 1.00 2.52 H new ATOM 0 HE3 MET A 33 9.165 -2.236 -11.320 1.00 2.52 H new ATOM 507 N THR A 34 9.637 -6.863 -6.873 1.00 4.85 N ATOM 508 CA THR A 34 10.440 -8.053 -7.115 1.00 7.06 C ATOM 509 C THR A 34 10.767 -8.158 -8.615 1.00 7.81 C ATOM 510 O THR A 34 10.326 -9.075 -9.304 1.00 10.12 O ATOM 511 CB THR A 34 9.692 -9.295 -6.581 1.00 8.40 C ATOM 512 OG1 THR A 34 10.386 -10.469 -6.951 1.00 10.61 O ATOM 513 CG2 THR A 34 8.257 -9.351 -7.126 1.00 8.79 C ATOM 0 H THR A 34 8.645 -7.053 -6.732 1.00 4.85 H new ATOM 0 HA THR A 34 11.388 -7.990 -6.582 1.00 7.06 H new ATOM 0 HB THR A 34 9.646 -9.223 -5.494 1.00 8.40 H new ATOM 0 HG1 THR A 34 10.495 -10.491 -7.925 1.00 10.61 H new ATOM 0 HG21 THR A 34 7.753 -10.235 -6.734 1.00 8.79 H new ATOM 0 HG22 THR A 34 7.715 -8.457 -6.816 1.00 8.79 H new ATOM 0 HG23 THR A 34 8.283 -9.401 -8.215 1.00 8.79 H new ATOM 521 N LEU A 35 11.552 -7.197 -9.112 1.00 5.85 N ATOM 522 CA LEU A 35 11.946 -7.153 -10.510 1.00 6.32 C ATOM 523 C LEU A 35 13.232 -6.336 -10.634 1.00 5.61 C ATOM 524 O LEU A 35 14.233 -6.825 -11.153 1.00 6.99 O ATOM 525 CB LEU A 35 10.808 -6.533 -11.342 1.00 5.84 C ATOM 526 CG LEU A 35 10.726 -7.199 -12.723 1.00 7.28 C ATOM 527 CD1 LEU A 35 9.512 -6.652 -13.476 1.00 9.73 C ATOM 528 CD2 LEU A 35 11.996 -6.907 -13.529 1.00 5.62 C ATOM 0 H LEU A 35 11.928 -6.432 -8.552 1.00 5.85 H new ATOM 0 HA LEU A 35 12.133 -8.158 -10.888 1.00 6.32 H new ATOM 0 HB2 LEU A 35 9.860 -6.652 -10.818 1.00 5.84 H new ATOM 0 HB3 LEU A 35 10.976 -5.462 -11.458 1.00 5.84 H new ATOM 0 HG LEU A 35 10.629 -8.277 -12.593 1.00 7.28 H new ATOM 0 HD11 LEU A 35 9.450 -7.122 -14.457 1.00 9.73 H new ATOM 0 HD12 LEU A 35 8.605 -6.870 -12.911 1.00 9.73 H new ATOM 0 HD13 LEU A 35 9.614 -5.574 -13.597 1.00 9.73 H new ATOM 0 HD21 LEU A 35 11.925 -7.385 -14.506 1.00 5.62 H new ATOM 0 HD22 LEU A 35 12.105 -5.830 -13.659 1.00 5.62 H new ATOM 0 HD23 LEU A 35 12.863 -7.298 -12.996 1.00 5.62 H new ATOM 540 N LYS A 36 13.200 -5.090 -10.146 1.00 3.95 N ATOM 541 CA LYS A 36 14.360 -4.221 -10.182 1.00 4.61 C ATOM 542 C LYS A 36 15.254 -4.531 -8.987 1.00 6.52 C ATOM 543 O LYS A 36 15.019 -4.037 -7.885 1.00 7.12 O ATOM 544 CB LYS A 36 13.910 -2.758 -10.166 1.00 3.23 C ATOM 545 CG LYS A 36 15.137 -1.840 -10.168 1.00 3.26 C ATOM 546 CD LYS A 36 14.693 -0.400 -10.413 1.00 3.21 C ATOM 547 CE LYS A 36 15.818 0.569 -10.030 1.00 4.43 C ATOM 548 NZ LYS A 36 17.007 0.375 -10.877 1.00 4.79 N ATOM 0 H LYS A 36 12.374 -4.668 -9.721 1.00 3.95 H new ATOM 0 HA LYS A 36 14.927 -4.392 -11.097 1.00 4.61 H new ATOM 0 HB2 LYS A 36 13.287 -2.550 -11.036 1.00 3.23 H new ATOM 0 HB3 LYS A 36 13.301 -2.565 -9.283 1.00 3.23 H new ATOM 0 HG2 LYS A 36 15.661 -1.913 -9.215 1.00 3.26 H new ATOM 0 HG3 LYS A 36 15.838 -2.153 -10.942 1.00 3.26 H new ATOM 0 HD2 LYS A 36 14.428 -0.266 -11.462 1.00 3.21 H new ATOM 0 HD3 LYS A 36 13.799 -0.182 -9.828 1.00 3.21 H new ATOM 0 HE2 LYS A 36 15.464 1.596 -10.127 1.00 4.43 H new ATOM 0 HE3 LYS A 36 16.087 0.421 -8.984 1.00 4.43 H new ATOM 0 HZ1 LYS A 36 17.827 0.837 -10.435 1.00 4.79 H new ATOM 0 HZ2 LYS A 36 17.197 -0.642 -10.981 1.00 4.79 H new ATOM 0 HZ3 LYS A 36 16.838 0.793 -11.814 1.00 4.79 H new ATOM 562 N PHE A 37 16.279 -5.353 -9.215 1.00 8.12 N ATOM 563 CA PHE A 37 17.220 -5.738 -8.172 1.00 9.99 C ATOM 564 C PHE A 37 18.505 -4.927 -8.327 1.00 11.44 C ATOM 565 O PHE A 37 19.603 -5.480 -8.282 1.00 13.47 O ATOM 566 CB PHE A 37 17.495 -7.242 -8.277 1.00 11.29 C ATOM 567 CG PHE A 37 16.232 -8.081 -8.260 1.00 12.91 C ATOM 568 CD1 PHE A 37 15.442 -8.142 -7.097 1.00 14.30 C ATOM 569 CD2 PHE A 37 15.843 -8.795 -9.409 1.00 13.61 C ATOM 570 CE1 PHE A 37 14.268 -8.915 -7.084 1.00 16.14 C ATOM 571 CE2 PHE A 37 14.668 -9.566 -9.394 1.00 15.66 C ATOM 572 CZ PHE A 37 13.881 -9.627 -8.232 1.00 16.81 C ATOM 0 H PHE A 37 16.477 -5.767 -10.126 1.00 8.12 H new ATOM 0 HA PHE A 37 16.803 -5.531 -7.186 1.00 9.99 H new ATOM 0 HB2 PHE A 37 18.044 -7.441 -9.197 1.00 11.29 H new ATOM 0 HB3 PHE A 37 18.137 -7.546 -7.451 1.00 11.29 H new ATOM 0 HD1 PHE A 37 15.738 -7.595 -6.214 1.00 14.30 H new ATOM 0 HD2 PHE A 37 16.448 -8.750 -10.303 1.00 13.61 H new ATOM 0 HE1 PHE A 37 13.663 -8.962 -6.191 1.00 16.14 H new ATOM 0 HE2 PHE A 37 14.370 -10.112 -10.277 1.00 15.66 H new ATOM 0 HZ PHE A 37 12.979 -10.221 -8.221 1.00 16.81 H new ATOM 582 N GLY A 38 18.353 -3.612 -8.514 1.00 10.68 N ATOM 583 CA GLY A 38 19.476 -2.711 -8.696 1.00 12.27 C ATOM 584 C GLY A 38 19.068 -1.574 -9.629 1.00 12.01 C ATOM 585 O GLY A 38 18.446 -1.905 -10.664 1.00 11.15 O ATOM 586 OXT GLY A 38 19.083 -0.422 -9.145 1.00 12.64 O ATOM 0 H GLY A 38 17.444 -3.150 -8.542 1.00 10.68 H new ATOM 0 HA2 GLY A 38 19.794 -2.310 -7.734 1.00 12.27 H new ATOM 0 HA3 GLY A 38 20.326 -3.251 -9.113 1.00 12.27 H new TER 590 GLY A 38