USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 13 CYS SG : rot -149:sc= -0.489 USER MOD Set 1.2: A 16 CYS SG : rot 170:sc= -0.937 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.46 K(o=-5.9,f=-8.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.99 K(o=-5.9,f=-6.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00146) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.091 -0.133 -5.569 1.00 0.00 N ATOM 82 CA LYS A 9 -10.424 1.079 -5.107 1.00 0.00 C ATOM 83 C LYS A 9 -9.839 1.859 -6.280 1.00 0.00 C ATOM 84 O LYS A 9 -8.932 1.397 -6.973 1.00 0.00 O ATOM 85 CB LYS A 9 -9.317 0.728 -4.110 1.00 0.00 C ATOM 86 CG LYS A 9 -9.813 0.560 -2.684 1.00 0.00 C ATOM 87 CD LYS A 9 -8.957 -0.427 -1.909 1.00 0.00 C ATOM 88 CE LYS A 9 -9.592 -0.786 -0.574 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.679 -1.604 0.272 1.00 0.00 N ATOM 0 HA LYS A 9 -11.165 1.706 -4.611 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.832 -0.195 -4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.558 1.510 -4.132 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.804 1.526 -2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.847 0.216 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.816 -1.331 -2.501 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.969 0.001 -1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.860 0.127 -0.042 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.517 -1.336 -0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.148 -1.828 1.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.443 -2.487 -0.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.807 -1.069 0.459 1.00 0.00 H new ATOM 103 N PRO A 10 -10.366 3.071 -6.508 1.00 0.00 N ATOM 104 CA PRO A 10 -9.909 3.941 -7.595 1.00 0.00 C ATOM 105 C PRO A 10 -8.507 4.490 -7.349 1.00 0.00 C ATOM 106 O PRO A 10 -8.000 5.297 -8.128 1.00 0.00 O ATOM 107 CB PRO A 10 -10.935 5.077 -7.595 1.00 0.00 C ATOM 108 CG PRO A 10 -11.465 5.110 -6.203 1.00 0.00 C ATOM 109 CD PRO A 10 -11.449 3.686 -5.721 1.00 0.00 C ATOM 0 HA PRO A 10 -9.843 3.407 -8.543 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.474 6.027 -7.865 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.730 4.892 -8.317 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.849 5.745 -5.566 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.475 5.519 -6.179 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.252 3.626 -4.651 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.404 3.191 -5.897 1.00 0.00 H new ATOM 117 N TYR A 11 -7.886 4.046 -6.262 1.00 0.00 N ATOM 118 CA TYR A 11 -6.543 4.493 -5.912 1.00 0.00 C ATOM 119 C TYR A 11 -5.656 3.312 -5.533 1.00 0.00 C ATOM 120 O TYR A 11 -5.826 2.708 -4.473 1.00 0.00 O ATOM 121 CB TYR A 11 -6.602 5.493 -4.756 1.00 0.00 C ATOM 122 CG TYR A 11 -7.489 6.686 -5.031 1.00 0.00 C ATOM 123 CD1 TYR A 11 -8.850 6.643 -4.753 1.00 0.00 C ATOM 124 CD2 TYR A 11 -6.967 7.856 -5.567 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.664 7.731 -5.003 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.774 8.949 -5.820 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.122 8.881 -5.536 1.00 0.00 C ATOM 128 OH TYR A 11 -9.930 9.967 -5.786 1.00 0.00 O ATOM 0 H TYR A 11 -8.291 3.377 -5.608 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.111 4.981 -6.785 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.962 4.982 -3.863 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.593 5.844 -4.538 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.278 5.744 -4.335 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.912 7.913 -5.790 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.720 7.681 -4.782 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.352 9.851 -6.238 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.392 10.696 -6.160 1.00 0.00 H new ATOM 138 N SER A 12 -4.709 2.987 -6.407 1.00 0.00 N ATOM 139 CA SER A 12 -3.796 1.875 -6.167 1.00 0.00 C ATOM 140 C SER A 12 -2.356 2.280 -6.468 1.00 0.00 C ATOM 141 O SER A 12 -2.076 2.909 -7.490 1.00 0.00 O ATOM 142 CB SER A 12 -4.189 0.671 -7.024 1.00 0.00 C ATOM 143 OG SER A 12 -5.578 0.408 -6.928 1.00 0.00 O ATOM 0 H SER A 12 -4.554 3.478 -7.288 1.00 0.00 H new ATOM 0 HA SER A 12 -3.865 1.601 -5.114 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.922 0.859 -8.064 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.627 -0.206 -6.704 1.00 0.00 H new ATOM 0 HG SER A 12 -5.804 -0.365 -7.486 1.00 0.00 H new ATOM 149 N CYS A 13 -1.446 1.916 -5.572 1.00 0.00 N ATOM 150 CA CYS A 13 -0.035 2.240 -5.739 1.00 0.00 C ATOM 151 C CYS A 13 0.559 1.490 -6.928 1.00 0.00 C ATOM 152 O CYS A 13 0.026 0.469 -7.359 1.00 0.00 O ATOM 153 CB CYS A 13 0.743 1.898 -4.467 1.00 0.00 C ATOM 154 SG CYS A 13 2.541 2.157 -4.602 1.00 0.00 S ATOM 0 H CYS A 13 -1.661 1.396 -4.721 1.00 0.00 H new ATOM 0 HA CYS A 13 0.045 3.310 -5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.360 2.504 -3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.555 0.856 -4.208 1.00 0.00 H new ATOM 0 HG CYS A 13 3.161 1.297 -3.849 1.00 0.00 H new ATOM 159 N ASN A 14 1.666 2.005 -7.453 1.00 0.00 N ATOM 160 CA ASN A 14 2.332 1.385 -8.593 1.00 0.00 C ATOM 161 C ASN A 14 3.755 0.970 -8.231 1.00 0.00 C ATOM 162 O ASN A 14 4.244 -0.064 -8.684 1.00 0.00 O ATOM 163 CB ASN A 14 2.356 2.347 -9.782 1.00 0.00 C ATOM 164 CG ASN A 14 1.050 3.102 -9.941 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.077 2.573 -10.479 1.00 0.00 O ATOM 166 ND2 ASN A 14 1.024 4.345 -9.475 1.00 0.00 N ATOM 0 H ASN A 14 2.121 2.850 -7.107 1.00 0.00 H new ATOM 0 HA ASN A 14 1.771 0.492 -8.869 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.171 3.059 -9.653 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.563 1.788 -10.694 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.173 4.902 -9.556 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.855 4.743 -9.036 1.00 0.00 H new ATOM 173 N GLU A 15 4.413 1.784 -7.411 1.00 0.00 N ATOM 174 CA GLU A 15 5.779 1.501 -6.989 1.00 0.00 C ATOM 175 C GLU A 15 5.880 0.110 -6.368 1.00 0.00 C ATOM 176 O GLU A 15 6.468 -0.801 -6.951 1.00 0.00 O ATOM 177 CB GLU A 15 6.256 2.554 -5.987 1.00 0.00 C ATOM 178 CG GLU A 15 5.762 3.957 -6.298 1.00 0.00 C ATOM 179 CD GLU A 15 6.715 5.032 -5.812 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.942 4.808 -5.875 1.00 0.00 O ATOM 181 OE2 GLU A 15 6.235 6.096 -5.370 1.00 0.00 O ATOM 0 H GLU A 15 4.022 2.644 -7.026 1.00 0.00 H new ATOM 0 HA GLU A 15 6.418 1.534 -7.871 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.920 2.272 -4.989 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.346 2.557 -5.967 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.623 4.059 -7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.786 4.106 -5.835 1.00 0.00 H new ATOM 188 N CYS A 16 5.303 -0.044 -5.181 1.00 0.00 N ATOM 189 CA CYS A 16 5.328 -1.322 -4.479 1.00 0.00 C ATOM 190 C CYS A 16 4.079 -2.140 -4.795 1.00 0.00 C ATOM 191 O CYS A 16 4.148 -3.357 -4.965 1.00 0.00 O ATOM 192 CB CYS A 16 5.434 -1.096 -2.970 1.00 0.00 C ATOM 193 SG CYS A 16 3.854 -0.671 -2.168 1.00 0.00 S ATOM 0 H CYS A 16 4.812 0.700 -4.685 1.00 0.00 H new ATOM 0 HA CYS A 16 6.201 -1.878 -4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.834 -1.998 -2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.151 -0.296 -2.783 1.00 0.00 H new ATOM 0 HG CYS A 16 3.999 -0.708 -0.877 1.00 0.00 H new ATOM 198 N GLY A 17 2.938 -1.463 -4.873 1.00 0.00 N ATOM 199 CA GLY A 17 1.690 -2.142 -5.169 1.00 0.00 C ATOM 200 C GLY A 17 0.748 -2.167 -3.982 1.00 0.00 C ATOM 201 O GLY A 17 1.055 -2.759 -2.947 1.00 0.00 O ATOM 0 H GLY A 17 2.855 -0.456 -4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.200 -1.646 -6.007 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.902 -3.164 -5.483 1.00 0.00 H new ATOM 205 N LYS A 18 -0.404 -1.520 -4.129 1.00 0.00 N ATOM 206 CA LYS A 18 -1.395 -1.468 -3.061 1.00 0.00 C ATOM 207 C LYS A 18 -2.674 -0.788 -3.539 1.00 0.00 C ATOM 208 O LYS A 18 -2.716 -0.220 -4.630 1.00 0.00 O ATOM 209 CB LYS A 18 -0.831 -0.724 -1.849 1.00 0.00 C ATOM 210 CG LYS A 18 -1.706 -0.825 -0.612 1.00 0.00 C ATOM 211 CD LYS A 18 -0.881 -0.756 0.662 1.00 0.00 C ATOM 212 CE LYS A 18 -1.721 -1.076 1.889 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.963 -2.538 2.030 1.00 0.00 N ATOM 0 H LYS A 18 -0.674 -1.024 -4.978 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.635 -2.491 -2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.158 -1.120 -1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.701 0.327 -2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.438 -0.018 -0.616 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.264 -1.761 -0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.049 -1.457 0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.451 0.240 0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.217 -0.704 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.676 -0.555 1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.525 -2.716 2.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.481 -2.886 1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.052 -3.035 2.103 1.00 0.00 H new ATOM 227 N ALA A 19 -3.715 -0.849 -2.714 1.00 0.00 N ATOM 228 CA ALA A 19 -4.994 -0.236 -3.051 1.00 0.00 C ATOM 229 C ALA A 19 -5.446 0.727 -1.958 1.00 0.00 C ATOM 230 O ALA A 19 -5.005 0.632 -0.813 1.00 0.00 O ATOM 231 CB ALA A 19 -6.048 -1.308 -3.282 1.00 0.00 C ATOM 0 H ALA A 19 -3.697 -1.317 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.865 0.335 -3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.998 -0.836 -3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.736 -1.954 -4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.166 -1.903 -2.376 1.00 0.00 H new ATOM 237 N PHE A 20 -6.328 1.653 -2.320 1.00 0.00 N ATOM 238 CA PHE A 20 -6.838 2.634 -1.370 1.00 0.00 C ATOM 239 C PHE A 20 -8.176 3.200 -1.839 1.00 0.00 C ATOM 240 O PHE A 20 -8.366 3.478 -3.023 1.00 0.00 O ATOM 241 CB PHE A 20 -5.829 3.769 -1.185 1.00 0.00 C ATOM 242 CG PHE A 20 -4.506 3.312 -0.641 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.294 3.230 0.725 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.473 2.963 -1.497 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.077 2.811 1.228 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.254 2.542 -1.000 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.056 2.465 0.364 1.00 0.00 C ATOM 0 H PHE A 20 -6.704 1.744 -3.264 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.990 2.132 -0.414 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.668 4.261 -2.144 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.252 4.514 -0.511 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.089 3.497 1.405 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.623 3.021 -2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.924 2.754 2.296 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.457 2.274 -1.678 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.105 2.135 0.755 1.00 0.00 H new ATOM 257 N THR A 21 -9.102 3.367 -0.900 1.00 0.00 N ATOM 258 CA THR A 21 -10.423 3.897 -1.215 1.00 0.00 C ATOM 259 C THR A 21 -10.371 5.403 -1.441 1.00 0.00 C ATOM 260 O THR A 21 -11.040 5.931 -2.330 1.00 0.00 O ATOM 261 CB THR A 21 -11.433 3.592 -0.093 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.384 2.202 0.246 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.845 3.965 -0.520 1.00 0.00 C ATOM 0 H THR A 21 -8.961 3.143 0.085 1.00 0.00 H new ATOM 0 HA THR A 21 -10.750 3.406 -2.131 1.00 0.00 H new ATOM 0 HB THR A 21 -11.164 4.188 0.779 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.028 2.017 0.961 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.541 3.741 0.288 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.886 5.030 -0.749 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.121 3.392 -1.405 1.00 0.00 H new ATOM 271 N PHE A 22 -9.572 6.091 -0.632 1.00 0.00 N ATOM 272 CA PHE A 22 -9.433 7.539 -0.744 1.00 0.00 C ATOM 273 C PHE A 22 -8.014 7.919 -1.154 1.00 0.00 C ATOM 274 O PHE A 22 -7.048 7.252 -0.782 1.00 0.00 O ATOM 275 CB PHE A 22 -9.790 8.211 0.583 1.00 0.00 C ATOM 276 CG PHE A 22 -11.256 8.502 0.733 1.00 0.00 C ATOM 277 CD1 PHE A 22 -12.196 7.498 0.559 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.694 9.778 1.048 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.546 7.764 0.695 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.043 10.049 1.186 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.970 9.040 1.010 1.00 0.00 C ATOM 0 H PHE A 22 -9.011 5.670 0.108 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.120 7.886 -1.515 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.469 7.569 1.404 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.232 9.143 0.671 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.870 6.498 0.315 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -10.973 10.570 1.187 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.269 6.974 0.555 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.371 11.048 1.431 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.024 9.249 1.119 1.00 0.00 H new ATOM 291 N LYS A 23 -7.895 8.995 -1.924 1.00 0.00 N ATOM 292 CA LYS A 23 -6.595 9.467 -2.385 1.00 0.00 C ATOM 293 C LYS A 23 -5.638 9.658 -1.213 1.00 0.00 C ATOM 294 O LYS A 23 -4.611 8.986 -1.121 1.00 0.00 O ATOM 295 CB LYS A 23 -6.749 10.782 -3.152 1.00 0.00 C ATOM 296 CG LYS A 23 -5.441 11.321 -3.704 1.00 0.00 C ATOM 297 CD LYS A 23 -5.147 10.762 -5.086 1.00 0.00 C ATOM 298 CE LYS A 23 -5.711 11.656 -6.180 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.736 12.700 -6.600 1.00 0.00 N ATOM 0 H LYS A 23 -8.684 9.557 -2.242 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.178 8.712 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.447 10.633 -3.976 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.190 11.529 -2.492 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.486 12.409 -3.753 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.626 11.066 -3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.070 10.660 -5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.574 9.763 -5.174 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.985 11.047 -7.042 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.624 12.134 -5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.158 13.289 -7.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.494 13.297 -5.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.875 12.244 -6.963 1.00 0.00 H new ATOM 313 N SER A 24 -5.983 10.578 -0.317 1.00 0.00 N ATOM 314 CA SER A 24 -5.153 10.860 0.848 1.00 0.00 C ATOM 315 C SER A 24 -4.460 9.593 1.341 1.00 0.00 C ATOM 316 O SER A 24 -3.238 9.553 1.474 1.00 0.00 O ATOM 317 CB SER A 24 -6.001 11.460 1.971 1.00 0.00 C ATOM 318 OG SER A 24 -5.209 12.247 2.844 1.00 0.00 O ATOM 0 H SER A 24 -6.832 11.141 -0.376 1.00 0.00 H new ATOM 0 HA SER A 24 -4.390 11.580 0.554 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.795 12.073 1.544 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.483 10.661 2.534 1.00 0.00 H new ATOM 0 HG SER A 24 -5.775 12.620 3.552 1.00 0.00 H new ATOM 324 N GLN A 25 -5.252 8.559 1.609 1.00 0.00 N ATOM 325 CA GLN A 25 -4.716 7.291 2.087 1.00 0.00 C ATOM 326 C GLN A 25 -3.547 6.833 1.221 1.00 0.00 C ATOM 327 O GLN A 25 -2.524 6.374 1.732 1.00 0.00 O ATOM 328 CB GLN A 25 -5.809 6.221 2.096 1.00 0.00 C ATOM 329 CG GLN A 25 -6.896 6.470 3.130 1.00 0.00 C ATOM 330 CD GLN A 25 -7.678 5.216 3.468 1.00 0.00 C ATOM 331 OE1 GLN A 25 -7.743 4.806 4.627 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.277 4.600 2.456 1.00 0.00 N ATOM 0 H GLN A 25 -6.266 8.575 1.503 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.355 7.439 3.105 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.265 6.171 1.107 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.353 5.249 2.287 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.444 6.867 4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.581 7.231 2.756 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.196 4.975 1.511 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.818 3.752 2.624 1.00 0.00 H new ATOM 341 N LEU A 26 -3.705 6.959 -0.092 1.00 0.00 N ATOM 342 CA LEU A 26 -2.662 6.558 -1.030 1.00 0.00 C ATOM 343 C LEU A 26 -1.498 7.544 -1.005 1.00 0.00 C ATOM 344 O LEU A 26 -0.340 7.154 -1.153 1.00 0.00 O ATOM 345 CB LEU A 26 -3.233 6.461 -2.446 1.00 0.00 C ATOM 346 CG LEU A 26 -2.217 6.232 -3.565 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.503 4.903 -3.375 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.899 6.283 -4.924 1.00 0.00 C ATOM 0 H LEU A 26 -4.545 7.336 -0.531 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.291 5.579 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.958 5.648 -2.469 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.778 7.380 -2.660 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.475 7.029 -3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.784 4.758 -4.181 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.980 4.904 -2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.232 4.093 -3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.160 6.118 -5.708 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.664 5.508 -4.977 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.363 7.260 -5.062 1.00 0.00 H new ATOM 360 N ILE A 27 -1.815 8.820 -0.815 1.00 0.00 N ATOM 361 CA ILE A 27 -0.795 9.860 -0.768 1.00 0.00 C ATOM 362 C ILE A 27 0.187 9.615 0.373 1.00 0.00 C ATOM 363 O ILE A 27 1.388 9.847 0.233 1.00 0.00 O ATOM 364 CB ILE A 27 -1.423 11.256 -0.599 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.587 11.438 -1.574 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.374 12.338 -0.811 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.242 11.074 -3.001 1.00 0.00 C ATOM 0 H ILE A 27 -2.769 9.158 -0.691 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.261 9.823 -1.718 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.808 11.344 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.426 10.825 -1.244 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.918 12.476 -1.542 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.833 13.319 -0.688 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.426 12.218 -0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.038 12.253 -1.817 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.114 11.227 -3.637 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.424 11.704 -3.349 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.939 10.028 -3.047 1.00 0.00 H new ATOM 379 N VAL A 28 -0.332 9.143 1.502 1.00 0.00 N ATOM 380 CA VAL A 28 0.500 8.863 2.667 1.00 0.00 C ATOM 381 C VAL A 28 1.370 7.633 2.438 1.00 0.00 C ATOM 382 O VAL A 28 2.569 7.646 2.719 1.00 0.00 O ATOM 383 CB VAL A 28 -0.357 8.645 3.928 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.530 8.436 5.146 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.300 9.820 4.141 1.00 0.00 C ATOM 0 H VAL A 28 -1.324 8.946 1.635 1.00 0.00 H new ATOM 0 HA VAL A 28 1.139 9.733 2.817 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.958 7.747 3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.093 8.284 6.028 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.160 7.560 4.991 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.159 9.314 5.293 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.898 9.649 5.036 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.720 10.735 4.261 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.959 9.919 3.278 1.00 0.00 H new ATOM 395 N HIS A 29 0.759 6.569 1.925 1.00 0.00 N ATOM 396 CA HIS A 29 1.478 5.329 1.657 1.00 0.00 C ATOM 397 C HIS A 29 2.540 5.539 0.581 1.00 0.00 C ATOM 398 O HIS A 29 3.545 4.829 0.539 1.00 0.00 O ATOM 399 CB HIS A 29 0.504 4.234 1.222 1.00 0.00 C ATOM 400 CG HIS A 29 1.139 3.165 0.387 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.546 1.951 0.900 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.435 3.132 -0.933 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.066 1.218 -0.068 1.00 0.00 C ATOM 404 NE2 HIS A 29 2.011 1.912 -1.191 1.00 0.00 N ATOM 0 H HIS A 29 -0.232 6.541 1.687 1.00 0.00 H new ATOM 0 HA HIS A 29 1.974 5.019 2.577 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.064 3.778 2.109 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.311 4.687 0.659 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.252 3.919 -1.650 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.468 0.221 0.040 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.342 1.594 -2.102 1.00 0.00 H new ATOM 412 N LYS A 30 2.309 6.518 -0.288 1.00 0.00 N ATOM 413 CA LYS A 30 3.245 6.822 -1.364 1.00 0.00 C ATOM 414 C LYS A 30 4.483 7.532 -0.824 1.00 0.00 C ATOM 415 O LYS A 30 5.571 7.415 -1.386 1.00 0.00 O ATOM 416 CB LYS A 30 2.568 7.691 -2.426 1.00 0.00 C ATOM 417 CG LYS A 30 1.745 6.899 -3.427 1.00 0.00 C ATOM 418 CD LYS A 30 1.441 7.717 -4.671 1.00 0.00 C ATOM 419 CE LYS A 30 0.493 6.980 -5.604 1.00 0.00 C ATOM 420 NZ LYS A 30 1.210 5.991 -6.455 1.00 0.00 N ATOM 0 H LYS A 30 1.482 7.114 -0.268 1.00 0.00 H new ATOM 0 HA LYS A 30 3.556 5.881 -1.818 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.923 8.417 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.331 8.256 -2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.284 5.995 -3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.812 6.582 -2.962 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.000 8.671 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.369 7.941 -5.196 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.270 6.468 -5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.023 7.699 -6.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.529 5.510 -7.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.921 6.482 -7.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.682 5.289 -5.849 1.00 0.00 H new ATOM 434 N GLY A 31 4.308 8.267 0.269 1.00 0.00 N ATOM 435 CA GLY A 31 5.420 8.983 0.867 1.00 0.00 C ATOM 436 C GLY A 31 6.592 8.075 1.183 1.00 0.00 C ATOM 437 O GLY A 31 7.744 8.509 1.170 1.00 0.00 O ATOM 0 H GLY A 31 3.416 8.380 0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.747 9.771 0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.084 9.470 1.783 1.00 0.00 H new ATOM 441 N VAL A 32 6.299 6.811 1.469 1.00 0.00 N ATOM 442 CA VAL A 32 7.337 5.839 1.790 1.00 0.00 C ATOM 443 C VAL A 32 8.307 5.666 0.627 1.00 0.00 C ATOM 444 O VAL A 32 9.493 5.404 0.827 1.00 0.00 O ATOM 445 CB VAL A 32 6.732 4.469 2.149 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.557 4.636 3.100 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.308 3.728 0.890 1.00 0.00 C ATOM 0 H VAL A 32 5.351 6.436 1.485 1.00 0.00 H new ATOM 0 HA VAL A 32 7.877 6.226 2.654 1.00 0.00 H new ATOM 0 HB VAL A 32 7.495 3.876 2.653 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.143 3.657 3.342 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.895 5.123 4.015 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.789 5.248 2.626 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.883 2.762 1.162 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.561 4.316 0.356 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.176 3.575 0.248 1.00 0.00 H new ATOM 457 N HIS A 33 7.793 5.813 -0.591 1.00 0.00 N ATOM 458 CA HIS A 33 8.614 5.674 -1.788 1.00 0.00 C ATOM 459 C HIS A 33 9.218 7.015 -2.192 1.00 0.00 C ATOM 460 O HIS A 33 10.438 7.161 -2.272 1.00 0.00 O ATOM 461 CB HIS A 33 7.782 5.108 -2.940 1.00 0.00 C ATOM 462 CG HIS A 33 6.864 4.000 -2.527 1.00 0.00 C ATOM 463 ND1 HIS A 33 7.312 2.811 -1.991 1.00 0.00 N ATOM 464 CD2 HIS A 33 5.514 3.905 -2.572 1.00 0.00 C ATOM 465 CE1 HIS A 33 6.278 2.032 -1.726 1.00 0.00 C ATOM 466 NE2 HIS A 33 5.176 2.673 -2.069 1.00 0.00 N ATOM 0 H HIS A 33 6.813 6.028 -0.774 1.00 0.00 H new ATOM 0 HA HIS A 33 9.426 4.983 -1.563 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.193 5.912 -3.381 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.453 4.742 -3.717 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.831 4.658 -2.936 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.326 1.040 -1.301 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.227 2.311 -1.975 1.00 0.00 H new