USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 120:sc= -0.594 USER MOD Set 1.2: A 16 CYS SG : rot -56:sc= 0.106 USER MOD Set 1.3: A 29 HIS : no HD1:sc= 0.114 K(o=-1.3,f=-2.5) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.89 K(o=-1.3,f=-1.8) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -50:sc= 0.241 USER MOD Single : A 18 LYS NZ :NH3+ 133:sc= -0.0641 (180deg=-1.04) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 32 THR OG1 : rot -81:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.201 10.911 4.669 1.00 0.00 N ATOM 96 CA PRO A 10 1.729 10.670 3.323 1.00 0.00 C ATOM 97 C PRO A 10 2.141 9.217 3.113 1.00 0.00 C ATOM 98 O PRO A 10 2.468 8.810 1.998 1.00 0.00 O ATOM 99 CB PRO A 10 2.952 11.588 3.252 1.00 0.00 C ATOM 100 CG PRO A 10 3.375 11.766 4.670 1.00 0.00 C ATOM 101 CD PRO A 10 2.112 11.730 5.486 1.00 0.00 C ATOM 0 HA PRO A 10 0.985 10.868 2.552 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.747 11.142 2.655 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.704 12.543 2.790 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.060 10.975 4.975 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.900 12.712 4.805 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.280 11.286 6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.713 12.730 5.653 1.00 0.00 H new ATOM 109 N TYR A 11 2.121 8.440 4.190 1.00 0.00 N ATOM 110 CA TYR A 11 2.494 7.032 4.123 1.00 0.00 C ATOM 111 C TYR A 11 1.530 6.174 4.937 1.00 0.00 C ATOM 112 O TYR A 11 1.465 6.286 6.161 1.00 0.00 O ATOM 113 CB TYR A 11 3.923 6.837 4.633 1.00 0.00 C ATOM 114 CG TYR A 11 4.895 7.877 4.124 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.243 7.932 2.780 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.466 8.805 4.987 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.131 8.880 2.310 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.353 9.757 4.525 1.00 0.00 C ATOM 119 CZ TYR A 11 6.683 9.791 3.186 1.00 0.00 C ATOM 120 OH TYR A 11 7.568 10.738 2.723 1.00 0.00 O ATOM 0 H TYR A 11 1.851 8.761 5.120 1.00 0.00 H new ATOM 0 HA TYR A 11 2.441 6.717 3.081 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.917 6.860 5.723 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.274 5.848 4.337 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.812 7.221 2.091 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.212 8.781 6.036 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.392 8.908 1.262 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.786 10.472 5.209 1.00 0.00 H new ATOM 0 HH TYR A 11 7.863 11.302 3.468 1.00 0.00 H new ATOM 130 N GLU A 12 0.785 5.316 4.247 1.00 0.00 N ATOM 131 CA GLU A 12 -0.176 4.439 4.906 1.00 0.00 C ATOM 132 C GLU A 12 -0.038 3.005 4.401 1.00 0.00 C ATOM 133 O GLU A 12 0.120 2.769 3.203 1.00 0.00 O ATOM 134 CB GLU A 12 -1.603 4.939 4.669 1.00 0.00 C ATOM 135 CG GLU A 12 -2.671 4.031 5.254 1.00 0.00 C ATOM 136 CD GLU A 12 -4.076 4.487 4.912 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.536 4.198 3.788 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.715 5.133 5.769 1.00 0.00 O ATOM 0 H GLU A 12 0.828 5.210 3.233 1.00 0.00 H new ATOM 0 HA GLU A 12 0.033 4.452 5.976 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.707 5.934 5.102 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.771 5.039 3.597 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.522 3.016 4.884 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.558 3.995 6.338 1.00 0.00 H new ATOM 145 N CYS A 13 -0.098 2.051 5.325 1.00 0.00 N ATOM 146 CA CYS A 13 0.022 0.641 4.976 1.00 0.00 C ATOM 147 C CYS A 13 -1.275 0.121 4.361 1.00 0.00 C ATOM 148 O CYS A 13 -2.316 0.088 5.017 1.00 0.00 O ATOM 149 CB CYS A 13 0.378 -0.184 6.215 1.00 0.00 C ATOM 150 SG CYS A 13 0.828 -1.911 5.854 1.00 0.00 S ATOM 0 H CYS A 13 -0.229 2.229 6.321 1.00 0.00 H new ATOM 0 HA CYS A 13 0.819 0.541 4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.209 0.296 6.732 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.470 -0.176 6.900 1.00 0.00 H new ATOM 0 HG CYS A 13 2.041 -2.138 6.263 1.00 0.00 H new ATOM 155 N SER A 14 -1.202 -0.284 3.097 1.00 0.00 N ATOM 156 CA SER A 14 -2.370 -0.799 2.392 1.00 0.00 C ATOM 157 C SER A 14 -2.564 -2.286 2.674 1.00 0.00 C ATOM 158 O SER A 14 -3.088 -3.024 1.841 1.00 0.00 O ATOM 159 CB SER A 14 -2.225 -0.570 0.886 1.00 0.00 C ATOM 160 OG SER A 14 -3.467 -0.729 0.224 1.00 0.00 O ATOM 0 H SER A 14 -0.347 -0.265 2.541 1.00 0.00 H new ATOM 0 HA SER A 14 -3.247 -0.261 2.752 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.838 0.432 0.703 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.499 -1.272 0.477 1.00 0.00 H new ATOM 0 HG SER A 14 -3.880 -1.573 0.501 1.00 0.00 H new ATOM 166 N GLU A 15 -2.136 -2.718 3.857 1.00 0.00 N ATOM 167 CA GLU A 15 -2.261 -4.116 4.250 1.00 0.00 C ATOM 168 C GLU A 15 -3.120 -4.254 5.503 1.00 0.00 C ATOM 169 O GLU A 15 -3.959 -5.151 5.600 1.00 0.00 O ATOM 170 CB GLU A 15 -0.879 -4.726 4.496 1.00 0.00 C ATOM 171 CG GLU A 15 0.054 -4.619 3.301 1.00 0.00 C ATOM 172 CD GLU A 15 -0.083 -5.790 2.347 1.00 0.00 C ATOM 173 OE1 GLU A 15 -0.002 -6.946 2.811 1.00 0.00 O ATOM 174 OE2 GLU A 15 -0.273 -5.548 1.137 1.00 0.00 O ATOM 0 H GLU A 15 -1.700 -2.120 4.559 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.747 -4.653 3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.419 -4.230 5.351 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.997 -5.777 4.762 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.153 -3.693 2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.084 -4.561 3.653 1.00 0.00 H new ATOM 181 N CYS A 16 -2.905 -3.360 6.462 1.00 0.00 N ATOM 182 CA CYS A 16 -3.658 -3.381 7.711 1.00 0.00 C ATOM 183 C CYS A 16 -4.520 -2.130 7.847 1.00 0.00 C ATOM 184 O CYS A 16 -5.672 -2.200 8.275 1.00 0.00 O ATOM 185 CB CYS A 16 -2.705 -3.489 8.903 1.00 0.00 C ATOM 186 SG CYS A 16 -1.418 -2.200 8.945 1.00 0.00 S ATOM 0 H CYS A 16 -2.215 -2.611 6.398 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.313 -4.252 7.697 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.285 -3.438 9.824 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.224 -4.467 8.883 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.741 -2.226 7.835 1.00 0.00 H new ATOM 191 N GLY A 17 -3.954 -0.984 7.479 1.00 0.00 N ATOM 192 CA GLY A 17 -4.686 0.267 7.567 1.00 0.00 C ATOM 193 C GLY A 17 -4.073 1.227 8.567 1.00 0.00 C ATOM 194 O GLY A 17 -4.770 2.062 9.144 1.00 0.00 O ATOM 0 H GLY A 17 -3.002 -0.900 7.122 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.713 0.739 6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.718 0.061 7.851 1.00 0.00 H new ATOM 198 N LYS A 18 -2.766 1.108 8.776 1.00 0.00 N ATOM 199 CA LYS A 18 -2.059 1.971 9.714 1.00 0.00 C ATOM 200 C LYS A 18 -1.298 3.068 8.976 1.00 0.00 C ATOM 201 O LYS A 18 -0.516 2.790 8.067 1.00 0.00 O ATOM 202 CB LYS A 18 -1.090 1.148 10.565 1.00 0.00 C ATOM 203 CG LYS A 18 -0.582 1.885 11.793 1.00 0.00 C ATOM 204 CD LYS A 18 0.201 0.963 12.712 1.00 0.00 C ATOM 205 CE LYS A 18 -0.712 0.254 13.700 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.213 -1.041 13.161 1.00 0.00 N ATOM 0 H LYS A 18 -2.175 0.421 8.308 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.797 2.440 10.365 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.587 0.231 10.882 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.239 0.854 9.950 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.052 2.716 11.483 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.425 2.312 12.337 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.738 0.224 12.117 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.949 1.539 13.256 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.172 0.076 14.630 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.557 0.899 13.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.105 -1.782 13.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.218 -0.947 12.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.666 -1.300 12.315 1.00 0.00 H new ATOM 220 N ALA A 19 -1.531 4.314 9.373 1.00 0.00 N ATOM 221 CA ALA A 19 -0.864 5.452 8.752 1.00 0.00 C ATOM 222 C ALA A 19 0.328 5.911 9.584 1.00 0.00 C ATOM 223 O ALA A 19 0.234 6.038 10.805 1.00 0.00 O ATOM 224 CB ALA A 19 -1.847 6.597 8.557 1.00 0.00 C ATOM 0 H ALA A 19 -2.177 4.562 10.122 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.492 5.136 7.777 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.336 7.440 8.092 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.664 6.269 7.915 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.246 6.903 9.524 1.00 0.00 H new ATOM 230 N PHE A 20 1.450 6.159 8.916 1.00 0.00 N ATOM 231 CA PHE A 20 2.662 6.603 9.595 1.00 0.00 C ATOM 232 C PHE A 20 3.061 8.002 9.136 1.00 0.00 C ATOM 233 O PHE A 20 2.522 8.524 8.161 1.00 0.00 O ATOM 234 CB PHE A 20 3.807 5.622 9.333 1.00 0.00 C ATOM 235 CG PHE A 20 3.471 4.201 9.684 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.711 3.422 8.826 1.00 0.00 C ATOM 237 CD2 PHE A 20 3.914 3.643 10.873 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.400 2.114 9.146 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.607 2.336 11.197 1.00 0.00 C ATOM 240 CZ PHE A 20 2.848 1.570 10.334 1.00 0.00 C ATOM 0 H PHE A 20 1.545 6.060 7.905 1.00 0.00 H new ATOM 0 HA PHE A 20 2.458 6.635 10.665 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.084 5.672 8.280 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.680 5.933 9.907 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.357 3.842 7.896 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.506 4.237 11.554 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.807 1.518 8.468 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.961 1.913 12.126 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.605 0.549 10.587 1.00 0.00 H new ATOM 250 N ASN A 21 4.010 8.603 9.846 1.00 0.00 N ATOM 251 CA ASN A 21 4.481 9.943 9.513 1.00 0.00 C ATOM 252 C ASN A 21 5.673 9.879 8.563 1.00 0.00 C ATOM 253 O ASN A 21 5.756 10.646 7.603 1.00 0.00 O ATOM 254 CB ASN A 21 4.868 10.701 10.785 1.00 0.00 C ATOM 255 CG ASN A 21 3.697 11.451 11.390 1.00 0.00 C ATOM 256 OD1 ASN A 21 2.609 10.898 11.552 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.915 12.717 11.726 1.00 0.00 N ATOM 0 H ASN A 21 4.468 8.184 10.655 1.00 0.00 H new ATOM 0 HA ASN A 21 3.670 10.474 9.015 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.263 9.998 11.518 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.668 11.405 10.556 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.164 13.272 12.137 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.833 13.134 11.574 1.00 0.00 H new ATOM 264 N ARG A 22 6.593 8.961 8.837 1.00 0.00 N ATOM 265 CA ARG A 22 7.781 8.797 8.008 1.00 0.00 C ATOM 266 C ARG A 22 7.646 7.579 7.099 1.00 0.00 C ATOM 267 O ARG A 22 7.050 6.570 7.479 1.00 0.00 O ATOM 268 CB ARG A 22 9.026 8.658 8.885 1.00 0.00 C ATOM 269 CG ARG A 22 9.387 9.928 9.637 1.00 0.00 C ATOM 270 CD ARG A 22 10.326 10.808 8.826 1.00 0.00 C ATOM 271 NE ARG A 22 10.557 12.100 9.468 1.00 0.00 N ATOM 272 CZ ARG A 22 9.675 13.093 9.457 1.00 0.00 C ATOM 273 NH1 ARG A 22 8.510 12.944 8.842 1.00 0.00 N ATOM 274 NH2 ARG A 22 9.957 14.239 10.064 1.00 0.00 N ATOM 0 H ARG A 22 6.539 8.319 9.627 1.00 0.00 H new ATOM 0 HA ARG A 22 7.883 9.685 7.384 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.866 7.854 9.603 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.869 8.364 8.260 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.479 10.483 9.873 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.858 9.669 10.586 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.278 10.295 8.692 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.906 10.967 7.833 1.00 0.00 H new ATOM 0 HE ARG A 22 11.443 12.247 9.951 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.289 12.065 8.375 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.835 13.709 8.836 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.852 14.358 10.539 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.279 15.001 10.055 1.00 0.00 H new ATOM 288 N LYS A 23 8.203 7.679 5.897 1.00 0.00 N ATOM 289 CA LYS A 23 8.147 6.586 4.934 1.00 0.00 C ATOM 290 C LYS A 23 8.882 5.358 5.461 1.00 0.00 C ATOM 291 O LYS A 23 8.375 4.238 5.384 1.00 0.00 O ATOM 292 CB LYS A 23 8.753 7.023 3.599 1.00 0.00 C ATOM 293 CG LYS A 23 8.975 5.877 2.627 1.00 0.00 C ATOM 294 CD LYS A 23 7.663 5.373 2.051 1.00 0.00 C ATOM 295 CE LYS A 23 7.230 6.194 0.846 1.00 0.00 C ATOM 296 NZ LYS A 23 7.920 5.757 -0.399 1.00 0.00 N ATOM 0 H LYS A 23 8.699 8.507 5.566 1.00 0.00 H new ATOM 0 HA LYS A 23 7.100 6.323 4.782 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.097 7.759 3.135 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.705 7.519 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.626 6.206 1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.487 5.061 3.136 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.770 4.328 1.761 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.889 5.414 2.817 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.152 6.105 0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.443 7.247 1.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.598 6.341 -1.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.948 5.866 -0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.697 4.759 -0.588 1.00 0.00 H new ATOM 310 N ASP A 24 10.079 5.575 5.996 1.00 0.00 N ATOM 311 CA ASP A 24 10.883 4.486 6.538 1.00 0.00 C ATOM 312 C ASP A 24 10.089 3.681 7.562 1.00 0.00 C ATOM 313 O ASP A 24 10.085 2.451 7.529 1.00 0.00 O ATOM 314 CB ASP A 24 12.157 5.036 7.180 1.00 0.00 C ATOM 315 CG ASP A 24 11.865 6.028 8.289 1.00 0.00 C ATOM 316 OD1 ASP A 24 11.602 5.586 9.427 1.00 0.00 O ATOM 317 OD2 ASP A 24 11.901 7.246 8.018 1.00 0.00 O ATOM 0 H ASP A 24 10.514 6.495 6.066 1.00 0.00 H new ATOM 0 HA ASP A 24 11.156 3.824 5.716 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.744 4.210 7.581 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.766 5.519 6.416 1.00 0.00 H new ATOM 322 N GLN A 25 9.418 4.384 8.469 1.00 0.00 N ATOM 323 CA GLN A 25 8.622 3.734 9.503 1.00 0.00 C ATOM 324 C GLN A 25 7.606 2.778 8.887 1.00 0.00 C ATOM 325 O GLN A 25 7.399 1.670 9.385 1.00 0.00 O ATOM 326 CB GLN A 25 7.903 4.781 10.356 1.00 0.00 C ATOM 327 CG GLN A 25 8.834 5.569 11.264 1.00 0.00 C ATOM 328 CD GLN A 25 8.086 6.393 12.293 1.00 0.00 C ATOM 329 OE1 GLN A 25 8.237 7.710 12.221 1.00 0.00 O flip ATOM 330 NE2 GLN A 25 7.379 5.851 13.144 1.00 0.00 N flip ATOM 0 H GLN A 25 9.410 5.403 8.509 1.00 0.00 H new ATOM 0 HA GLN A 25 9.296 3.159 10.138 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.377 5.474 9.699 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.148 4.285 10.966 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.506 4.880 11.775 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.455 6.229 10.657 1.00 0.00 H new ATOM 0 HE21 GLN A 25 7.292 4.835 13.163 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.881 6.418 13.830 1.00 0.00 H new ATOM 339 N LEU A 26 6.974 3.213 7.802 1.00 0.00 N ATOM 340 CA LEU A 26 5.978 2.395 7.118 1.00 0.00 C ATOM 341 C LEU A 26 6.635 1.210 6.418 1.00 0.00 C ATOM 342 O LEU A 26 6.199 0.068 6.568 1.00 0.00 O ATOM 343 CB LEU A 26 5.208 3.240 6.102 1.00 0.00 C ATOM 344 CG LEU A 26 4.402 2.465 5.058 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.255 1.715 5.718 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.878 3.405 3.983 1.00 0.00 C ATOM 0 H LEU A 26 7.133 4.127 7.377 1.00 0.00 H new ATOM 0 HA LEU A 26 5.282 2.012 7.864 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.527 3.894 6.646 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.918 3.882 5.581 1.00 0.00 H new ATOM 0 HG LEU A 26 5.061 1.737 4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.693 1.170 4.960 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.653 1.012 6.450 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.596 2.425 6.218 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.307 2.836 3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.235 4.157 4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.716 3.896 3.489 1.00 0.00 H new ATOM 358 N ILE A 27 7.686 1.489 5.653 1.00 0.00 N ATOM 359 CA ILE A 27 8.404 0.445 4.933 1.00 0.00 C ATOM 360 C ILE A 27 8.861 -0.661 5.878 1.00 0.00 C ATOM 361 O ILE A 27 8.596 -1.840 5.645 1.00 0.00 O ATOM 362 CB ILE A 27 9.631 1.013 4.195 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.194 2.049 3.157 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.417 -0.109 3.533 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.344 2.829 2.560 1.00 0.00 C ATOM 0 H ILE A 27 8.058 2.429 5.516 1.00 0.00 H new ATOM 0 HA ILE A 27 7.709 0.031 4.202 1.00 0.00 H new ATOM 0 HB ILE A 27 10.278 1.504 4.921 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.654 1.544 2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.496 2.745 3.622 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.281 0.308 3.016 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.755 -0.814 4.293 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.779 -0.626 2.816 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.960 3.544 1.833 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.871 3.363 3.351 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.031 2.143 2.065 1.00 0.00 H new ATOM 377 N SER A 28 9.548 -0.271 6.948 1.00 0.00 N ATOM 378 CA SER A 28 10.043 -1.230 7.928 1.00 0.00 C ATOM 379 C SER A 28 8.895 -2.037 8.528 1.00 0.00 C ATOM 380 O SER A 28 9.030 -3.233 8.785 1.00 0.00 O ATOM 381 CB SER A 28 10.808 -0.507 9.039 1.00 0.00 C ATOM 382 OG SER A 28 11.684 -1.392 9.715 1.00 0.00 O ATOM 0 H SER A 28 9.774 0.701 7.157 1.00 0.00 H new ATOM 0 HA SER A 28 10.719 -1.917 7.418 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.378 0.319 8.614 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.103 -0.076 9.749 1.00 0.00 H new ATOM 0 HG SER A 28 12.162 -0.905 10.419 1.00 0.00 H new ATOM 388 N HIS A 29 7.766 -1.372 8.749 1.00 0.00 N ATOM 389 CA HIS A 29 6.593 -2.026 9.318 1.00 0.00 C ATOM 390 C HIS A 29 6.059 -3.100 8.376 1.00 0.00 C ATOM 391 O HIS A 29 5.783 -4.224 8.795 1.00 0.00 O ATOM 392 CB HIS A 29 5.500 -0.997 9.609 1.00 0.00 C ATOM 393 CG HIS A 29 4.122 -1.583 9.653 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.617 -2.236 10.757 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.141 -1.609 8.721 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.386 -2.641 10.501 1.00 0.00 C ATOM 397 NE2 HIS A 29 2.073 -2.273 9.272 1.00 0.00 N ATOM 0 H HIS A 29 7.638 -0.381 8.543 1.00 0.00 H new ATOM 0 HA HIS A 29 6.891 -2.503 10.252 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.711 -0.515 10.563 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.531 -0.220 8.845 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.189 -1.186 7.728 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.744 -3.181 11.181 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.183 -2.453 8.808 1.00 0.00 H new ATOM 405 N GLN A 30 5.915 -2.746 7.103 1.00 0.00 N ATOM 406 CA GLN A 30 5.413 -3.680 6.102 1.00 0.00 C ATOM 407 C GLN A 30 6.057 -5.052 6.267 1.00 0.00 C ATOM 408 O GLN A 30 5.383 -6.079 6.184 1.00 0.00 O ATOM 409 CB GLN A 30 5.679 -3.144 4.695 1.00 0.00 C ATOM 410 CG GLN A 30 4.828 -1.938 4.332 1.00 0.00 C ATOM 411 CD GLN A 30 4.771 -1.692 2.837 1.00 0.00 C ATOM 412 OE1 GLN A 30 5.551 -2.260 2.073 1.00 0.00 O ATOM 413 NE2 GLN A 30 3.844 -0.842 2.411 1.00 0.00 N ATOM 0 H GLN A 30 6.139 -1.819 6.740 1.00 0.00 H new ATOM 0 HA GLN A 30 4.338 -3.784 6.246 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.732 -2.874 4.611 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.495 -3.939 3.972 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.817 -2.085 4.711 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.229 -1.053 4.827 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.218 -0.393 3.079 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.758 -0.638 1.415 1.00 0.00 H new ATOM 422 N ARG A 31 7.365 -5.062 6.501 1.00 0.00 N ATOM 423 CA ARG A 31 8.101 -6.309 6.675 1.00 0.00 C ATOM 424 C ARG A 31 7.251 -7.343 7.408 1.00 0.00 C ATOM 425 O ARG A 31 7.287 -8.532 7.088 1.00 0.00 O ATOM 426 CB ARG A 31 9.397 -6.057 7.448 1.00 0.00 C ATOM 427 CG ARG A 31 10.460 -5.335 6.637 1.00 0.00 C ATOM 428 CD ARG A 31 11.739 -5.146 7.437 1.00 0.00 C ATOM 429 NE ARG A 31 12.369 -6.420 7.771 1.00 0.00 N ATOM 430 CZ ARG A 31 12.041 -7.147 8.833 1.00 0.00 C ATOM 431 NH1 ARG A 31 11.093 -6.728 9.660 1.00 0.00 N ATOM 432 NH2 ARG A 31 12.660 -8.297 9.069 1.00 0.00 N ATOM 0 H ARG A 31 7.937 -4.221 6.575 1.00 0.00 H new ATOM 0 HA ARG A 31 8.346 -6.699 5.687 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.171 -5.470 8.338 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.798 -7.012 7.789 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.676 -5.902 5.732 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.080 -4.363 6.321 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.437 -4.535 6.865 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.516 -4.601 8.354 1.00 0.00 H new ATOM 0 HE ARG A 31 13.102 -6.771 7.154 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.614 -5.846 9.481 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.843 -7.288 10.475 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.389 -8.624 8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.407 -8.854 9.885 1.00 0.00 H new ATOM 446 N THR A 32 6.487 -6.883 8.394 1.00 0.00 N ATOM 447 CA THR A 32 5.630 -7.767 9.173 1.00 0.00 C ATOM 448 C THR A 32 4.708 -8.576 8.269 1.00 0.00 C ATOM 449 O THR A 32 4.666 -9.805 8.347 1.00 0.00 O ATOM 450 CB THR A 32 4.777 -6.976 10.183 1.00 0.00 C ATOM 451 OG1 THR A 32 3.998 -5.989 9.498 1.00 0.00 O ATOM 452 CG2 THR A 32 5.657 -6.302 11.224 1.00 0.00 C ATOM 0 H THR A 32 6.445 -5.902 8.672 1.00 0.00 H new ATOM 0 HA THR A 32 6.287 -8.446 9.717 1.00 0.00 H new ATOM 0 HB THR A 32 4.113 -7.675 10.691 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.554 -5.203 9.315 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.032 -5.750 11.926 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.227 -7.058 11.763 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.343 -5.614 10.730 1.00 0.00 H new ATOM 460 N HIS A 33 3.969 -7.880 7.410 1.00 0.00 N ATOM 461 CA HIS A 33 3.047 -8.535 6.489 1.00 0.00 C ATOM 462 C HIS A 33 3.802 -9.421 5.503 1.00 0.00 C ATOM 463 O HIS A 33 3.512 -10.611 5.375 1.00 0.00 O ATOM 464 CB HIS A 33 2.225 -7.493 5.730 1.00 0.00 C ATOM 465 CG HIS A 33 1.450 -6.574 6.624 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.481 -7.016 7.500 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.509 -5.230 6.777 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.025 -5.984 8.150 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.582 -4.888 7.730 1.00 0.00 N ATOM 0 H HIS A 33 3.991 -6.863 7.333 1.00 0.00 H new ATOM 0 HA HIS A 33 2.374 -9.163 7.073 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.893 -6.900 5.105 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.533 -8.005 5.061 1.00 0.00 H new ATOM 0 HD1 HIS A 33 0.199 -7.988 7.626 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.163 -4.553 6.248 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.803 -6.028 8.898 1.00 0.00 H new