USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 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 130:sc= -0.37 USER MOD Set 1.2: A 16 CYS SG : rot -41:sc= -0.578 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -4.64! C(o=-10!,f=-11!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -4.82! C(o=-10!,f=-11!) 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= -0.212 X(o=-0.21,f=-0.002) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0142 USER MOD Single : A 25 GLN : amide:sc= 0.21 K(o=0.21,f=-2!) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0197) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.065 -0.374 -5.044 1.00 0.00 N ATOM 82 CA LYS A 9 -10.412 0.883 -4.697 1.00 0.00 C ATOM 83 C LYS A 9 -9.860 1.571 -5.942 1.00 0.00 C ATOM 84 O LYS A 9 -8.946 1.076 -6.601 1.00 0.00 O ATOM 85 CB LYS A 9 -9.282 0.634 -3.696 1.00 0.00 C ATOM 86 CG LYS A 9 -9.756 0.526 -2.257 1.00 0.00 C ATOM 87 CD LYS A 9 -8.791 -0.287 -1.411 1.00 0.00 C ATOM 88 CE LYS A 9 -9.279 -0.416 0.024 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.310 -1.482 0.165 1.00 0.00 N ATOM 0 HA LYS A 9 -11.156 1.537 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.763 -0.285 -3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.557 1.444 -3.771 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.862 1.524 -1.832 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.742 0.063 -2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.671 -1.279 -1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.809 0.186 -1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.435 -0.639 0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.694 0.537 0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.617 -1.539 1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.127 -1.257 -0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.907 -2.396 -0.125 1.00 0.00 H new ATOM 103 N PRO A 10 -10.427 2.741 -6.272 1.00 0.00 N ATOM 104 CA PRO A 10 -10.006 3.524 -7.438 1.00 0.00 C ATOM 105 C PRO A 10 -8.620 4.133 -7.257 1.00 0.00 C ATOM 106 O PRO A 10 -8.147 4.887 -8.108 1.00 0.00 O ATOM 107 CB PRO A 10 -11.067 4.624 -7.528 1.00 0.00 C ATOM 108 CG PRO A 10 -11.585 4.765 -6.139 1.00 0.00 C ATOM 109 CD PRO A 10 -11.521 3.391 -5.531 1.00 0.00 C ATOM 0 HA PRO A 10 -9.931 2.911 -8.336 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.638 5.559 -7.887 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.862 4.351 -8.221 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.984 5.473 -5.568 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.607 5.144 -6.140 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.312 3.434 -4.462 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.462 2.854 -5.651 1.00 0.00 H new ATOM 117 N TYR A 11 -7.974 3.803 -6.145 1.00 0.00 N ATOM 118 CA TYR A 11 -6.642 4.320 -5.852 1.00 0.00 C ATOM 119 C TYR A 11 -5.684 3.187 -5.495 1.00 0.00 C ATOM 120 O TYR A 11 -5.783 2.590 -4.423 1.00 0.00 O ATOM 121 CB TYR A 11 -6.705 5.330 -4.705 1.00 0.00 C ATOM 122 CG TYR A 11 -7.642 6.488 -4.969 1.00 0.00 C ATOM 123 CD1 TYR A 11 -9.006 6.371 -4.732 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.162 7.698 -5.454 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.865 7.426 -4.972 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.014 8.759 -5.696 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.364 8.618 -5.454 1.00 0.00 C ATOM 128 OH TYR A 11 -10.217 9.671 -5.693 1.00 0.00 O ATOM 0 H TYR A 11 -8.351 3.180 -5.431 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.269 4.819 -6.746 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.022 4.817 -3.797 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.704 5.719 -4.519 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.401 5.440 -4.354 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.105 7.812 -5.645 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.923 7.318 -4.783 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.624 9.693 -6.073 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.706 10.437 -6.029 1.00 0.00 H new ATOM 138 N SER A 12 -4.757 2.897 -6.402 1.00 0.00 N ATOM 139 CA SER A 12 -3.782 1.835 -6.185 1.00 0.00 C ATOM 140 C SER A 12 -2.364 2.338 -6.438 1.00 0.00 C ATOM 141 O SER A 12 -2.150 3.252 -7.235 1.00 0.00 O ATOM 142 CB SER A 12 -4.083 0.644 -7.098 1.00 0.00 C ATOM 143 OG SER A 12 -4.235 1.059 -8.444 1.00 0.00 O ATOM 0 H SER A 12 -4.661 3.382 -7.294 1.00 0.00 H new ATOM 0 HA SER A 12 -3.855 1.516 -5.145 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.276 -0.085 -7.028 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.993 0.146 -6.763 1.00 0.00 H new ATOM 0 HG SER A 12 -4.425 0.280 -9.007 1.00 0.00 H new ATOM 149 N CYS A 13 -1.398 1.735 -5.754 1.00 0.00 N ATOM 150 CA CYS A 13 0.000 2.121 -5.903 1.00 0.00 C ATOM 151 C CYS A 13 0.643 1.393 -7.080 1.00 0.00 C ATOM 152 O CYS A 13 0.187 0.325 -7.487 1.00 0.00 O ATOM 153 CB CYS A 13 0.774 1.818 -4.618 1.00 0.00 C ATOM 154 SG CYS A 13 2.559 2.166 -4.725 1.00 0.00 S ATOM 0 H CYS A 13 -1.558 0.977 -5.091 1.00 0.00 H new ATOM 0 HA CYS A 13 0.036 3.193 -6.098 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.349 2.404 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.634 0.768 -4.361 1.00 0.00 H new ATOM 0 HG CYS A 13 2.922 2.889 -3.707 1.00 0.00 H new ATOM 159 N ASN A 14 1.706 1.979 -7.622 1.00 0.00 N ATOM 160 CA ASN A 14 2.412 1.386 -8.752 1.00 0.00 C ATOM 161 C ASN A 14 3.840 1.014 -8.367 1.00 0.00 C ATOM 162 O ASN A 14 4.379 0.013 -8.837 1.00 0.00 O ATOM 163 CB ASN A 14 2.427 2.356 -9.935 1.00 0.00 C ATOM 164 CG ASN A 14 1.068 2.980 -10.189 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.302 2.506 -11.029 1.00 0.00 O ATOM 166 ND2 ASN A 14 0.763 4.048 -9.463 1.00 0.00 N ATOM 0 H ASN A 14 2.097 2.863 -7.297 1.00 0.00 H new ATOM 0 HA ASN A 14 1.885 0.477 -9.042 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.156 3.144 -9.746 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.754 1.828 -10.830 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.137 4.511 -9.590 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.429 4.406 -8.778 1.00 0.00 H new ATOM 173 N GLU A 15 4.447 1.828 -7.509 1.00 0.00 N ATOM 174 CA GLU A 15 5.813 1.584 -7.061 1.00 0.00 C ATOM 175 C GLU A 15 5.945 0.192 -6.450 1.00 0.00 C ATOM 176 O GLU A 15 6.597 -0.687 -7.014 1.00 0.00 O ATOM 177 CB GLU A 15 6.236 2.643 -6.040 1.00 0.00 C ATOM 178 CG GLU A 15 5.712 4.034 -6.354 1.00 0.00 C ATOM 179 CD GLU A 15 6.624 5.131 -5.840 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.846 5.049 -6.084 1.00 0.00 O ATOM 181 OE2 GLU A 15 6.117 6.071 -5.193 1.00 0.00 O ATOM 0 H GLU A 15 4.015 2.662 -7.111 1.00 0.00 H new ATOM 0 HA GLU A 15 6.469 1.645 -7.930 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.883 2.345 -5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.324 2.676 -5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.595 4.139 -7.433 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.722 4.153 -5.913 1.00 0.00 H new ATOM 188 N CYS A 16 5.321 -0.001 -5.293 1.00 0.00 N ATOM 189 CA CYS A 16 5.369 -1.285 -4.603 1.00 0.00 C ATOM 190 C CYS A 16 4.102 -2.093 -4.871 1.00 0.00 C ATOM 191 O CYS A 16 4.151 -3.313 -5.022 1.00 0.00 O ATOM 192 CB CYS A 16 5.543 -1.073 -3.098 1.00 0.00 C ATOM 193 SG CYS A 16 4.040 -0.491 -2.250 1.00 0.00 S ATOM 0 H CYS A 16 4.776 0.715 -4.813 1.00 0.00 H new ATOM 0 HA CYS A 16 6.223 -1.843 -4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.863 -2.011 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.343 -0.351 -2.934 1.00 0.00 H new ATOM 0 HG CYS A 16 3.450 0.408 -2.981 1.00 0.00 H new ATOM 198 N GLY A 17 2.967 -1.402 -4.928 1.00 0.00 N ATOM 199 CA GLY A 17 1.704 -2.071 -5.177 1.00 0.00 C ATOM 200 C GLY A 17 0.797 -2.069 -3.962 1.00 0.00 C ATOM 201 O GLY A 17 1.155 -2.600 -2.910 1.00 0.00 O ATOM 0 H GLY A 17 2.900 -0.392 -4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.195 -1.582 -6.007 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.895 -3.100 -5.482 1.00 0.00 H new ATOM 205 N LYS A 18 -0.380 -1.470 -4.105 1.00 0.00 N ATOM 206 CA LYS A 18 -1.342 -1.401 -3.011 1.00 0.00 C ATOM 207 C LYS A 18 -2.649 -0.767 -3.476 1.00 0.00 C ATOM 208 O LYS A 18 -2.754 -0.298 -4.609 1.00 0.00 O ATOM 209 CB LYS A 18 -0.760 -0.599 -1.845 1.00 0.00 C ATOM 210 CG LYS A 18 -1.564 -0.723 -0.562 1.00 0.00 C ATOM 211 CD LYS A 18 -0.680 -0.580 0.666 1.00 0.00 C ATOM 212 CE LYS A 18 -1.477 -0.752 1.950 1.00 0.00 C ATOM 213 NZ LYS A 18 -0.594 -1.003 3.122 1.00 0.00 N ATOM 0 H LYS A 18 -0.691 -1.025 -4.968 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.550 -2.418 -2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.261 -0.933 -1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.704 0.452 -2.129 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.341 0.041 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.067 -1.690 -0.539 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.118 -1.322 0.630 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.204 0.401 0.661 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.073 0.143 2.130 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.174 -1.582 1.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.175 -1.115 3.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.043 -1.871 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.054 -0.199 3.247 1.00 0.00 H new ATOM 227 N ALA A 19 -3.642 -0.756 -2.593 1.00 0.00 N ATOM 228 CA ALA A 19 -4.941 -0.177 -2.912 1.00 0.00 C ATOM 229 C ALA A 19 -5.421 0.744 -1.795 1.00 0.00 C ATOM 230 O ALA A 19 -5.001 0.613 -0.645 1.00 0.00 O ATOM 231 CB ALA A 19 -5.962 -1.276 -3.166 1.00 0.00 C ATOM 0 H ALA A 19 -3.572 -1.141 -1.651 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.832 0.419 -3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.927 -0.828 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.633 -1.892 -4.003 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.059 -1.896 -2.275 1.00 0.00 H new ATOM 237 N PHE A 20 -6.302 1.677 -2.141 1.00 0.00 N ATOM 238 CA PHE A 20 -6.837 2.622 -1.167 1.00 0.00 C ATOM 239 C PHE A 20 -8.185 3.171 -1.626 1.00 0.00 C ATOM 240 O PHE A 20 -8.395 3.421 -2.814 1.00 0.00 O ATOM 241 CB PHE A 20 -5.853 3.772 -0.946 1.00 0.00 C ATOM 242 CG PHE A 20 -4.524 3.329 -0.405 1.00 0.00 C ATOM 243 CD1 PHE A 20 -3.509 2.935 -1.261 1.00 0.00 C ATOM 244 CD2 PHE A 20 -4.291 3.305 0.961 1.00 0.00 C ATOM 245 CE1 PHE A 20 -2.284 2.526 -0.766 1.00 0.00 C ATOM 246 CE2 PHE A 20 -3.069 2.898 1.462 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.065 2.507 0.597 1.00 0.00 C ATOM 0 H PHE A 20 -6.661 1.799 -3.088 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.982 2.092 -0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.696 4.292 -1.891 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.296 4.491 -0.256 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.676 2.947 -2.328 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.073 3.608 1.642 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.500 2.222 -1.444 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.899 2.886 2.528 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.110 2.187 0.987 1.00 0.00 H new ATOM 257 N THR A 21 -9.096 3.357 -0.677 1.00 0.00 N ATOM 258 CA THR A 21 -10.424 3.875 -0.982 1.00 0.00 C ATOM 259 C THR A 21 -10.364 5.350 -1.363 1.00 0.00 C ATOM 260 O THR A 21 -10.987 5.776 -2.336 1.00 0.00 O ATOM 261 CB THR A 21 -11.382 3.702 0.211 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.317 2.359 0.702 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.812 4.031 -0.192 1.00 0.00 C ATOM 0 H THR A 21 -8.939 3.156 0.311 1.00 0.00 H new ATOM 0 HA THR A 21 -10.802 3.300 -1.827 1.00 0.00 H new ATOM 0 HB THR A 21 -11.075 4.391 0.998 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.928 2.258 1.462 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.471 3.902 0.667 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.864 5.064 -0.537 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.127 3.364 -0.994 1.00 0.00 H new ATOM 271 N PHE A 22 -9.612 6.126 -0.590 1.00 0.00 N ATOM 272 CA PHE A 22 -9.472 7.554 -0.846 1.00 0.00 C ATOM 273 C PHE A 22 -8.059 7.886 -1.317 1.00 0.00 C ATOM 274 O PHE A 22 -7.119 7.125 -1.085 1.00 0.00 O ATOM 275 CB PHE A 22 -9.802 8.355 0.415 1.00 0.00 C ATOM 276 CG PHE A 22 -11.260 8.693 0.546 1.00 0.00 C ATOM 277 CD1 PHE A 22 -12.178 7.724 0.919 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.712 9.978 0.297 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.520 8.032 1.039 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.053 10.292 0.416 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.958 9.318 0.789 1.00 0.00 C ATOM 0 H PHE A 22 -9.090 5.790 0.219 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.173 7.826 -1.635 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.489 7.785 1.290 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.222 9.278 0.412 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.841 6.717 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.008 10.744 0.006 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.226 7.268 1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.392 11.298 0.217 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.006 9.561 0.885 1.00 0.00 H new ATOM 291 N LYS A 23 -7.916 9.029 -1.981 1.00 0.00 N ATOM 292 CA LYS A 23 -6.619 9.464 -2.485 1.00 0.00 C ATOM 293 C LYS A 23 -5.651 9.733 -1.337 1.00 0.00 C ATOM 294 O LYS A 23 -4.571 9.147 -1.273 1.00 0.00 O ATOM 295 CB LYS A 23 -6.777 10.724 -3.338 1.00 0.00 C ATOM 296 CG LYS A 23 -5.458 11.384 -3.700 1.00 0.00 C ATOM 297 CD LYS A 23 -5.642 12.455 -4.761 1.00 0.00 C ATOM 298 CE LYS A 23 -5.495 11.883 -6.163 1.00 0.00 C ATOM 299 NZ LYS A 23 -5.853 12.879 -7.209 1.00 0.00 N ATOM 0 H LYS A 23 -8.683 9.670 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.210 8.664 -3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.309 10.468 -4.254 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.397 11.441 -2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.015 11.827 -2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.760 10.629 -4.061 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.627 12.909 -4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.908 13.247 -4.611 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.468 11.551 -6.314 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.132 11.004 -6.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.740 12.450 -8.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.841 13.177 -7.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.229 13.707 -7.128 1.00 0.00 H new ATOM 313 N SER A 24 -6.047 10.621 -0.431 1.00 0.00 N ATOM 314 CA SER A 24 -5.213 10.969 0.714 1.00 0.00 C ATOM 315 C SER A 24 -4.555 9.726 1.304 1.00 0.00 C ATOM 316 O SER A 24 -3.355 9.718 1.580 1.00 0.00 O ATOM 317 CB SER A 24 -6.048 11.674 1.784 1.00 0.00 C ATOM 318 OG SER A 24 -7.137 10.866 2.197 1.00 0.00 O ATOM 0 H SER A 24 -6.940 11.113 -0.467 1.00 0.00 H new ATOM 0 HA SER A 24 -4.430 11.645 0.370 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.420 11.910 2.643 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.421 12.621 1.393 1.00 0.00 H new ATOM 0 HG SER A 24 -7.654 11.339 2.882 1.00 0.00 H new ATOM 324 N GLN A 25 -5.349 8.677 1.494 1.00 0.00 N ATOM 325 CA GLN A 25 -4.843 7.428 2.052 1.00 0.00 C ATOM 326 C GLN A 25 -3.685 6.889 1.219 1.00 0.00 C ATOM 327 O GLN A 25 -2.737 6.314 1.755 1.00 0.00 O ATOM 328 CB GLN A 25 -5.963 6.388 2.125 1.00 0.00 C ATOM 329 CG GLN A 25 -7.145 6.825 2.974 1.00 0.00 C ATOM 330 CD GLN A 25 -8.194 5.739 3.117 1.00 0.00 C ATOM 331 OE1 GLN A 25 -8.530 5.054 2.151 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.716 5.576 4.327 1.00 0.00 N ATOM 0 H GLN A 25 -6.344 8.667 1.270 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.478 7.630 3.059 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.312 6.171 1.115 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.560 5.460 2.529 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.790 7.114 3.963 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.601 7.709 2.528 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.408 6.167 5.099 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.425 4.860 4.484 1.00 0.00 H new ATOM 341 N LEU A 26 -3.769 7.078 -0.093 1.00 0.00 N ATOM 342 CA LEU A 26 -2.727 6.610 -1.001 1.00 0.00 C ATOM 343 C LEU A 26 -1.510 7.528 -0.952 1.00 0.00 C ATOM 344 O LEU A 26 -0.370 7.068 -1.022 1.00 0.00 O ATOM 345 CB LEU A 26 -3.266 6.535 -2.431 1.00 0.00 C ATOM 346 CG LEU A 26 -2.235 6.244 -3.522 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.569 4.898 -3.282 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.888 6.280 -4.896 1.00 0.00 C ATOM 0 H LEU A 26 -4.547 7.552 -0.552 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.421 5.614 -0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.033 5.762 -2.469 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.755 7.481 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.468 7.018 -3.486 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.838 4.708 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.067 4.908 -2.315 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.324 4.112 -3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.139 6.071 -5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.676 5.528 -4.944 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.317 7.267 -5.069 1.00 0.00 H new ATOM 360 N ILE A 27 -1.759 8.828 -0.830 1.00 0.00 N ATOM 361 CA ILE A 27 -0.684 9.809 -0.769 1.00 0.00 C ATOM 362 C ILE A 27 0.261 9.518 0.393 1.00 0.00 C ATOM 363 O ILE A 27 1.479 9.627 0.259 1.00 0.00 O ATOM 364 CB ILE A 27 -1.235 11.240 -0.621 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.377 11.475 -1.612 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.125 12.259 -0.832 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.031 11.092 -3.034 1.00 0.00 C ATOM 0 H ILE A 27 -2.697 9.226 -0.772 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.136 9.735 -1.708 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.625 11.361 0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.248 10.904 -1.292 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.659 12.528 -1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.530 13.265 -0.724 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.659 12.102 -0.091 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.292 12.141 -1.832 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.886 11.285 -3.681 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.179 11.682 -3.373 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.778 10.033 -3.074 1.00 0.00 H new ATOM 379 N VAL A 28 -0.311 9.144 1.533 1.00 0.00 N ATOM 380 CA VAL A 28 0.480 8.833 2.718 1.00 0.00 C ATOM 381 C VAL A 28 1.328 7.586 2.501 1.00 0.00 C ATOM 382 O VAL A 28 2.515 7.563 2.830 1.00 0.00 O ATOM 383 CB VAL A 28 -0.417 8.622 3.952 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.429 8.394 5.196 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.349 9.810 4.142 1.00 0.00 C ATOM 0 H VAL A 28 -1.318 9.049 1.661 1.00 0.00 H new ATOM 0 HA VAL A 28 1.134 9.687 2.895 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.026 7.733 3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.223 8.247 6.057 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.051 7.510 5.056 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.066 9.262 5.367 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.976 9.644 5.018 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.760 10.716 4.283 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.980 9.922 3.260 1.00 0.00 H new ATOM 395 N HIS A 29 0.713 6.547 1.945 1.00 0.00 N ATOM 396 CA HIS A 29 1.412 5.294 1.682 1.00 0.00 C ATOM 397 C HIS A 29 2.473 5.481 0.602 1.00 0.00 C ATOM 398 O HIS A 29 3.461 4.748 0.554 1.00 0.00 O ATOM 399 CB HIS A 29 0.420 4.211 1.258 1.00 0.00 C ATOM 400 CG HIS A 29 1.037 3.123 0.435 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.462 1.925 0.969 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.299 3.055 -0.891 1.00 0.00 C ATOM 403 CE1 HIS A 29 1.960 1.168 0.007 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.872 1.831 -1.132 1.00 0.00 N ATOM 0 H HIS A 29 -0.269 6.548 1.668 1.00 0.00 H new ATOM 0 HA HIS A 29 1.906 4.982 2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.028 3.771 2.149 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.388 4.672 0.689 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.401 1.664 1.953 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.095 3.822 -1.624 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.369 0.176 0.131 1.00 0.00 H new ATOM 412 N LYS A 30 2.261 6.465 -0.265 1.00 0.00 N ATOM 413 CA LYS A 30 3.199 6.749 -1.345 1.00 0.00 C ATOM 414 C LYS A 30 4.461 7.417 -0.809 1.00 0.00 C ATOM 415 O LYS A 30 5.550 7.233 -1.351 1.00 0.00 O ATOM 416 CB LYS A 30 2.541 7.647 -2.396 1.00 0.00 C ATOM 417 CG LYS A 30 1.656 6.892 -3.373 1.00 0.00 C ATOM 418 CD LYS A 30 1.380 7.711 -4.623 1.00 0.00 C ATOM 419 CE LYS A 30 0.579 6.917 -5.644 1.00 0.00 C ATOM 420 NZ LYS A 30 1.411 5.883 -6.319 1.00 0.00 N ATOM 0 H LYS A 30 1.447 7.080 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 30 3.479 5.803 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.944 8.407 -1.891 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.318 8.170 -2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.137 5.954 -3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.713 6.636 -2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.834 8.615 -4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.323 8.029 -5.067 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.266 6.437 -5.149 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.168 7.596 -6.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.859 5.433 -7.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.257 6.330 -6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.699 5.163 -5.626 1.00 0.00 H new ATOM 434 N GLY A 31 4.306 8.192 0.260 1.00 0.00 N ATOM 435 CA GLY A 31 5.442 8.874 0.853 1.00 0.00 C ATOM 436 C GLY A 31 6.602 7.937 1.127 1.00 0.00 C ATOM 437 O GLY A 31 7.763 8.308 0.953 1.00 0.00 O ATOM 0 H GLY A 31 3.414 8.360 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.772 9.671 0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.132 9.346 1.785 1.00 0.00 H new ATOM 441 N VAL A 32 6.289 6.720 1.558 1.00 0.00 N ATOM 442 CA VAL A 32 7.314 5.727 1.857 1.00 0.00 C ATOM 443 C VAL A 32 8.307 5.598 0.707 1.00 0.00 C ATOM 444 O VAL A 32 9.494 5.353 0.922 1.00 0.00 O ATOM 445 CB VAL A 32 6.693 4.347 2.142 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.495 4.481 3.070 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.297 3.663 0.842 1.00 0.00 C ATOM 0 H VAL A 32 5.333 6.397 1.708 1.00 0.00 H new ATOM 0 HA VAL A 32 7.838 6.072 2.748 1.00 0.00 H new ATOM 0 HB VAL A 32 7.439 3.728 2.639 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.070 3.495 3.260 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.813 4.927 4.013 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.743 5.117 2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.860 2.689 1.062 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.567 4.278 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.180 3.532 0.216 1.00 0.00 H new ATOM 457 N HIS A 33 7.812 5.766 -0.515 1.00 0.00 N ATOM 458 CA HIS A 33 8.656 5.670 -1.701 1.00 0.00 C ATOM 459 C HIS A 33 9.238 7.032 -2.066 1.00 0.00 C ATOM 460 O HIS A 33 10.452 7.185 -2.204 1.00 0.00 O ATOM 461 CB HIS A 33 7.856 5.111 -2.878 1.00 0.00 C ATOM 462 CG HIS A 33 6.846 4.080 -2.480 1.00 0.00 C ATOM 463 ND1 HIS A 33 7.187 2.872 -1.909 1.00 0.00 N ATOM 464 CD2 HIS A 33 5.495 4.083 -2.572 1.00 0.00 C ATOM 465 CE1 HIS A 33 6.091 2.176 -1.668 1.00 0.00 C ATOM 466 NE2 HIS A 33 5.050 2.888 -2.061 1.00 0.00 N ATOM 0 H HIS A 33 6.832 5.969 -0.710 1.00 0.00 H new ATOM 0 HA HIS A 33 9.479 4.992 -1.477 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.346 5.932 -3.382 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.545 4.673 -3.600 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.882 4.877 -2.972 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.052 1.192 -1.225 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.074 2.598 -1.996 1.00 0.00 H new