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 -10:sc= -0.559 USER MOD Set 1.2: A 16 CYS SG : rot -50:sc= 1.01 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.81 K(o=-5,f=-6.8) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -2.6 F(o=-6.5!,f=-5) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.0124 (180deg=-0.197) USER MOD Single : A 21 ASN : amide:sc=-0.00177 K(o=-0.0018,f=-1.7) 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=-0.73,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0257 K(o=-0.026,f=-0.57) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 0.955 10.774 4.904 1.00 0.00 N ATOM 96 CA PRO A 10 1.036 10.492 3.468 1.00 0.00 C ATOM 97 C PRO A 10 1.521 9.075 3.181 1.00 0.00 C ATOM 98 O PRO A 10 1.608 8.660 2.025 1.00 0.00 O ATOM 99 CB PRO A 10 2.053 11.518 2.961 1.00 0.00 C ATOM 100 CG PRO A 10 2.894 11.836 4.149 1.00 0.00 C ATOM 101 CD PRO A 10 1.983 11.734 5.341 1.00 0.00 C ATOM 0 HA PRO A 10 0.062 10.562 2.984 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.654 11.111 2.148 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.558 12.410 2.576 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.728 11.139 4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.321 12.836 4.069 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.515 11.379 6.224 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.548 12.700 5.598 1.00 0.00 H new ATOM 109 N TYR A 11 1.835 8.337 4.240 1.00 0.00 N ATOM 110 CA TYR A 11 2.313 6.967 4.102 1.00 0.00 C ATOM 111 C TYR A 11 1.432 6.001 4.888 1.00 0.00 C ATOM 112 O TYR A 11 1.671 5.746 6.068 1.00 0.00 O ATOM 113 CB TYR A 11 3.762 6.859 4.582 1.00 0.00 C ATOM 114 CG TYR A 11 4.711 7.784 3.855 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.082 7.536 2.539 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.237 8.906 4.483 1.00 0.00 C ATOM 117 CE1 TYR A 11 5.950 8.378 1.870 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.104 9.754 3.822 1.00 0.00 C ATOM 119 CZ TYR A 11 6.458 9.486 2.516 1.00 0.00 C ATOM 120 OH TYR A 11 7.322 10.328 1.855 1.00 0.00 O ATOM 0 H TYR A 11 1.767 8.665 5.203 1.00 0.00 H new ATOM 0 HA TYR A 11 2.266 6.697 3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.800 7.079 5.649 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.102 5.831 4.456 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.685 6.670 2.030 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.963 9.119 5.506 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.229 8.170 0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.503 10.622 4.325 1.00 0.00 H new ATOM 0 HH TYR A 11 7.586 11.060 2.451 1.00 0.00 H new ATOM 130 N GLU A 12 0.413 5.465 4.223 1.00 0.00 N ATOM 131 CA GLU A 12 -0.505 4.527 4.859 1.00 0.00 C ATOM 132 C GLU A 12 -0.150 3.088 4.495 1.00 0.00 C ATOM 133 O GLU A 12 0.247 2.801 3.365 1.00 0.00 O ATOM 134 CB GLU A 12 -1.946 4.829 4.445 1.00 0.00 C ATOM 135 CG GLU A 12 -2.925 3.722 4.797 1.00 0.00 C ATOM 136 CD GLU A 12 -3.058 2.688 3.695 1.00 0.00 C ATOM 137 OE1 GLU A 12 -2.132 2.588 2.863 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.087 1.981 3.665 1.00 0.00 O ATOM 0 H GLU A 12 0.203 5.664 3.245 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.413 4.644 5.939 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.267 5.753 4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.977 5.002 3.369 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.598 3.231 5.713 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.903 4.158 5.001 1.00 0.00 H new ATOM 145 N CYS A 13 -0.296 2.187 5.460 1.00 0.00 N ATOM 146 CA CYS A 13 0.009 0.778 5.244 1.00 0.00 C ATOM 147 C CYS A 13 -1.076 0.109 4.405 1.00 0.00 C ATOM 148 O CYS A 13 -2.199 -0.091 4.868 1.00 0.00 O ATOM 149 CB CYS A 13 0.151 0.053 6.584 1.00 0.00 C ATOM 150 SG CYS A 13 0.966 -1.572 6.468 1.00 0.00 S ATOM 0 H CYS A 13 -0.624 2.408 6.400 1.00 0.00 H new ATOM 0 HA CYS A 13 0.953 0.716 4.703 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.719 0.684 7.268 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.839 -0.079 7.020 1.00 0.00 H new ATOM 0 HG CYS A 13 1.088 -1.908 5.218 1.00 0.00 H new ATOM 155 N SER A 14 -0.733 -0.235 3.168 1.00 0.00 N ATOM 156 CA SER A 14 -1.678 -0.878 2.262 1.00 0.00 C ATOM 157 C SER A 14 -1.894 -2.338 2.649 1.00 0.00 C ATOM 158 O SER A 14 -2.597 -3.076 1.960 1.00 0.00 O ATOM 159 CB SER A 14 -1.175 -0.790 0.820 1.00 0.00 C ATOM 160 OG SER A 14 -0.130 -1.718 0.587 1.00 0.00 O ATOM 0 H SER A 14 0.193 -0.079 2.770 1.00 0.00 H new ATOM 0 HA SER A 14 -2.631 -0.355 2.339 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.998 -0.984 0.132 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.821 0.220 0.616 1.00 0.00 H new ATOM 0 HG SER A 14 0.173 -1.643 -0.342 1.00 0.00 H new ATOM 166 N GLU A 15 -1.283 -2.746 3.757 1.00 0.00 N ATOM 167 CA GLU A 15 -1.408 -4.118 4.236 1.00 0.00 C ATOM 168 C GLU A 15 -2.474 -4.220 5.323 1.00 0.00 C ATOM 169 O GLU A 15 -3.292 -5.140 5.321 1.00 0.00 O ATOM 170 CB GLU A 15 -0.065 -4.617 4.775 1.00 0.00 C ATOM 171 CG GLU A 15 1.037 -4.647 3.730 1.00 0.00 C ATOM 172 CD GLU A 15 1.014 -5.912 2.894 1.00 0.00 C ATOM 173 OE1 GLU A 15 -0.057 -6.236 2.338 1.00 0.00 O ATOM 174 OE2 GLU A 15 2.065 -6.578 2.794 1.00 0.00 O ATOM 0 H GLU A 15 -0.697 -2.147 4.339 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.710 -4.743 3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.246 -3.977 5.601 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.196 -5.620 5.181 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.935 -3.781 3.075 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.004 -4.561 4.225 1.00 0.00 H new ATOM 181 N CYS A 16 -2.459 -3.268 6.250 1.00 0.00 N ATOM 182 CA CYS A 16 -3.423 -3.250 7.343 1.00 0.00 C ATOM 183 C CYS A 16 -4.153 -1.912 7.402 1.00 0.00 C ATOM 184 O CYS A 16 -5.325 -1.848 7.770 1.00 0.00 O ATOM 185 CB CYS A 16 -2.719 -3.519 8.676 1.00 0.00 C ATOM 186 SG CYS A 16 -1.450 -2.286 9.108 1.00 0.00 S ATOM 0 H CYS A 16 -1.789 -2.499 6.266 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.156 -4.036 7.161 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.466 -3.550 9.469 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.255 -4.504 8.637 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.649 -2.115 8.098 1.00 0.00 H new ATOM 191 N GLY A 17 -3.450 -0.843 7.037 1.00 0.00 N ATOM 192 CA GLY A 17 -4.047 0.479 7.055 1.00 0.00 C ATOM 193 C GLY A 17 -3.283 1.448 7.935 1.00 0.00 C ATOM 194 O GLY A 17 -3.328 2.660 7.722 1.00 0.00 O ATOM 0 H GLY A 17 -2.478 -0.870 6.729 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.087 0.870 6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.075 0.405 7.409 1.00 0.00 H new ATOM 198 N LYS A 18 -2.579 0.915 8.927 1.00 0.00 N ATOM 199 CA LYS A 18 -1.801 1.740 9.844 1.00 0.00 C ATOM 200 C LYS A 18 -1.092 2.864 9.095 1.00 0.00 C ATOM 201 O LYS A 18 -0.378 2.621 8.123 1.00 0.00 O ATOM 202 CB LYS A 18 -0.775 0.883 10.589 1.00 0.00 C ATOM 203 CG LYS A 18 -0.191 1.562 11.816 1.00 0.00 C ATOM 204 CD LYS A 18 0.640 0.598 12.645 1.00 0.00 C ATOM 205 CE LYS A 18 0.723 1.040 14.098 1.00 0.00 C ATOM 206 NZ LYS A 18 -0.571 0.852 14.809 1.00 0.00 N ATOM 0 H LYS A 18 -2.531 -0.086 9.117 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.487 2.183 10.566 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.246 -0.052 10.891 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.035 0.626 9.907 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.428 2.404 11.507 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.998 1.967 12.427 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.203 -0.399 12.591 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.644 0.529 12.227 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.503 0.473 14.606 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.013 2.090 14.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.408 0.868 15.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.224 1.619 14.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.986 -0.062 14.538 1.00 0.00 H new ATOM 220 N ALA A 19 -1.292 4.095 9.556 1.00 0.00 N ATOM 221 CA ALA A 19 -0.669 5.255 8.932 1.00 0.00 C ATOM 222 C ALA A 19 0.557 5.709 9.718 1.00 0.00 C ATOM 223 O ALA A 19 0.541 5.739 10.949 1.00 0.00 O ATOM 224 CB ALA A 19 -1.672 6.393 8.813 1.00 0.00 C ATOM 0 H ALA A 19 -1.881 4.314 10.360 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.342 4.967 7.933 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.193 7.253 8.345 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.516 6.072 8.203 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.027 6.671 9.806 1.00 0.00 H new ATOM 230 N PHE A 20 1.618 6.061 8.999 1.00 0.00 N ATOM 231 CA PHE A 20 2.853 6.512 9.630 1.00 0.00 C ATOM 232 C PHE A 20 3.218 7.919 9.167 1.00 0.00 C ATOM 233 O PHE A 20 2.589 8.469 8.264 1.00 0.00 O ATOM 234 CB PHE A 20 3.995 5.545 9.311 1.00 0.00 C ATOM 235 CG PHE A 20 3.708 4.125 9.707 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.742 3.389 9.042 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.404 3.528 10.746 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.475 2.081 9.404 1.00 0.00 C ATOM 239 CE2 PHE A 20 4.142 2.221 11.112 1.00 0.00 C ATOM 240 CZ PHE A 20 3.176 1.497 10.441 1.00 0.00 C ATOM 0 H PHE A 20 1.647 6.043 7.980 1.00 0.00 H new ATOM 0 HA PHE A 20 2.695 6.534 10.708 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.202 5.580 8.241 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.898 5.881 9.822 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.191 3.842 8.231 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.159 4.090 11.275 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.720 1.517 8.877 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.692 1.766 11.922 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.969 0.476 10.727 1.00 0.00 H new ATOM 250 N ASN A 21 4.238 8.496 9.793 1.00 0.00 N ATOM 251 CA ASN A 21 4.687 9.840 9.447 1.00 0.00 C ATOM 252 C ASN A 21 5.914 9.787 8.542 1.00 0.00 C ATOM 253 O ASN A 21 6.039 10.573 7.603 1.00 0.00 O ATOM 254 CB ASN A 21 5.007 10.635 10.714 1.00 0.00 C ATOM 255 CG ASN A 21 3.758 11.093 11.441 1.00 0.00 C ATOM 256 OD1 ASN A 21 2.733 10.411 11.428 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.837 12.255 12.079 1.00 0.00 N ATOM 0 H ASN A 21 4.770 8.054 10.543 1.00 0.00 H new ATOM 0 HA ASN A 21 3.881 10.338 8.908 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.608 10.020 11.383 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.610 11.504 10.451 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.028 12.615 12.585 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.707 12.787 12.063 1.00 0.00 H new ATOM 264 N ARG A 22 6.816 8.856 8.832 1.00 0.00 N ATOM 265 CA ARG A 22 8.034 8.701 8.045 1.00 0.00 C ATOM 266 C ARG A 22 7.944 7.476 7.139 1.00 0.00 C ATOM 267 O ARG A 22 7.798 6.349 7.613 1.00 0.00 O ATOM 268 CB ARG A 22 9.249 8.579 8.965 1.00 0.00 C ATOM 269 CG ARG A 22 9.661 9.894 9.607 1.00 0.00 C ATOM 270 CD ARG A 22 11.049 9.803 10.222 1.00 0.00 C ATOM 271 NE ARG A 22 11.426 11.036 10.908 1.00 0.00 N ATOM 272 CZ ARG A 22 11.089 11.311 12.163 1.00 0.00 C ATOM 273 NH1 ARG A 22 10.374 10.444 12.866 1.00 0.00 N ATOM 274 NH2 ARG A 22 11.470 12.454 12.718 1.00 0.00 N ATOM 0 H ARG A 22 6.727 8.197 9.606 1.00 0.00 H new ATOM 0 HA ARG A 22 8.147 9.587 7.420 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.029 7.855 9.749 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.089 8.185 8.393 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.645 10.686 8.859 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.938 10.167 10.376 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.079 8.972 10.927 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.778 9.585 9.441 1.00 0.00 H new ATOM 0 HE ARG A 22 11.978 11.723 10.395 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.081 9.563 12.443 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.117 10.658 13.830 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.022 13.123 12.181 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.211 12.664 13.682 1.00 0.00 H new ATOM 288 N LYS A 23 8.030 7.705 5.833 1.00 0.00 N ATOM 289 CA LYS A 23 7.959 6.621 4.860 1.00 0.00 C ATOM 290 C LYS A 23 8.773 5.418 5.325 1.00 0.00 C ATOM 291 O LYS A 23 8.328 4.275 5.212 1.00 0.00 O ATOM 292 CB LYS A 23 8.467 7.098 3.497 1.00 0.00 C ATOM 293 CG LYS A 23 9.961 6.900 3.302 1.00 0.00 C ATOM 294 CD LYS A 23 10.440 7.522 2.001 1.00 0.00 C ATOM 295 CE LYS A 23 10.327 6.544 0.841 1.00 0.00 C ATOM 296 NZ LYS A 23 10.346 7.240 -0.475 1.00 0.00 N ATOM 0 H LYS A 23 8.149 8.632 5.424 1.00 0.00 H new ATOM 0 HA LYS A 23 6.916 6.317 4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.932 6.563 2.712 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.231 8.156 3.380 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.500 7.344 4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.191 5.835 3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.852 8.414 1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.476 7.842 2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.150 5.830 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.404 5.973 0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.267 6.539 -1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.546 7.903 -0.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.238 7.765 -0.577 1.00 0.00 H new ATOM 310 N ASP A 24 9.964 5.682 5.849 1.00 0.00 N ATOM 311 CA ASP A 24 10.839 4.620 6.334 1.00 0.00 C ATOM 312 C ASP A 24 10.137 3.781 7.397 1.00 0.00 C ATOM 313 O ASP A 24 10.186 2.552 7.362 1.00 0.00 O ATOM 314 CB ASP A 24 12.128 5.213 6.904 1.00 0.00 C ATOM 315 CG ASP A 24 13.087 5.665 5.820 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.116 5.023 4.750 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.810 6.659 6.043 1.00 0.00 O ATOM 0 H ASP A 24 10.347 6.622 5.949 1.00 0.00 H new ATOM 0 HA ASP A 24 11.087 3.974 5.492 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.882 6.060 7.544 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.619 4.470 7.533 1.00 0.00 H new ATOM 322 N GLN A 25 9.485 4.454 8.340 1.00 0.00 N ATOM 323 CA GLN A 25 8.775 3.769 9.414 1.00 0.00 C ATOM 324 C GLN A 25 7.756 2.784 8.850 1.00 0.00 C ATOM 325 O GLN A 25 7.663 1.643 9.305 1.00 0.00 O ATOM 326 CB GLN A 25 8.075 4.784 10.319 1.00 0.00 C ATOM 327 CG GLN A 25 9.009 5.463 11.307 1.00 0.00 C ATOM 328 CD GLN A 25 8.263 6.208 12.397 1.00 0.00 C ATOM 329 OE1 GLN A 25 7.624 7.312 12.029 1.00 0.00 O flip ATOM 330 NE2 GLN A 25 8.262 5.795 13.558 1.00 0.00 N flip ATOM 0 H GLN A 25 9.434 5.472 8.382 1.00 0.00 H new ATOM 0 HA GLN A 25 9.505 3.212 10.002 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.600 5.544 9.699 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.281 4.280 10.870 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.657 4.714 11.762 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.654 6.160 10.772 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.767 4.941 13.796 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.756 6.307 14.281 1.00 0.00 H new ATOM 339 N LEU A 26 6.993 3.232 7.859 1.00 0.00 N ATOM 340 CA LEU A 26 5.980 2.390 7.233 1.00 0.00 C ATOM 341 C LEU A 26 6.620 1.192 6.539 1.00 0.00 C ATOM 342 O LEU A 26 6.205 0.050 6.743 1.00 0.00 O ATOM 343 CB LEU A 26 5.165 3.202 6.225 1.00 0.00 C ATOM 344 CG LEU A 26 4.246 2.400 5.303 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.160 1.702 6.107 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.631 3.305 4.245 1.00 0.00 C ATOM 0 H LEU A 26 7.057 4.174 7.472 1.00 0.00 H new ATOM 0 HA LEU A 26 5.316 2.021 8.015 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.557 3.921 6.775 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.856 3.775 5.607 1.00 0.00 H new ATOM 0 HG LEU A 26 4.842 1.639 4.800 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.516 1.136 5.434 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.619 1.023 6.826 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.566 2.446 6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.980 2.718 3.598 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.049 4.089 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.423 3.758 3.648 1.00 0.00 H new ATOM 358 N ILE A 27 7.632 1.459 5.722 1.00 0.00 N ATOM 359 CA ILE A 27 8.331 0.403 5.001 1.00 0.00 C ATOM 360 C ILE A 27 8.772 -0.709 5.947 1.00 0.00 C ATOM 361 O ILE A 27 8.442 -1.878 5.744 1.00 0.00 O ATOM 362 CB ILE A 27 9.565 0.949 4.259 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.147 2.013 3.242 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.314 -0.183 3.572 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.299 2.851 2.735 1.00 0.00 C ATOM 0 H ILE A 27 7.987 2.398 5.542 1.00 0.00 H new ATOM 0 HA ILE A 27 7.628 0.000 4.272 1.00 0.00 H new ATOM 0 HB ILE A 27 10.232 1.411 4.986 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.664 1.525 2.396 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.405 2.668 3.698 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.184 0.219 3.052 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.640 -0.908 4.317 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.656 -0.672 2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.928 3.584 2.018 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.769 3.368 3.572 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.031 2.207 2.249 1.00 0.00 H new ATOM 377 N SER A 28 9.517 -0.337 6.983 1.00 0.00 N ATOM 378 CA SER A 28 10.005 -1.303 7.960 1.00 0.00 C ATOM 379 C SER A 28 8.846 -2.062 8.598 1.00 0.00 C ATOM 380 O SER A 28 8.973 -3.238 8.942 1.00 0.00 O ATOM 381 CB SER A 28 10.825 -0.597 9.041 1.00 0.00 C ATOM 382 OG SER A 28 12.130 -0.298 8.577 1.00 0.00 O ATOM 0 H SER A 28 9.796 0.627 7.167 1.00 0.00 H new ATOM 0 HA SER A 28 10.643 -2.018 7.441 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.322 0.323 9.341 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.886 -1.230 9.927 1.00 0.00 H new ATOM 0 HG SER A 28 12.633 0.154 9.286 1.00 0.00 H new ATOM 388 N HIS A 29 7.716 -1.381 8.755 1.00 0.00 N ATOM 389 CA HIS A 29 6.532 -1.990 9.353 1.00 0.00 C ATOM 390 C HIS A 29 5.921 -3.025 8.413 1.00 0.00 C ATOM 391 O HIS A 29 5.610 -4.142 8.826 1.00 0.00 O ATOM 392 CB HIS A 29 5.497 -0.917 9.691 1.00 0.00 C ATOM 393 CG HIS A 29 4.115 -1.460 9.891 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.771 -2.266 10.955 1.00 0.00 N ATOM 395 CD2 HIS A 29 2.989 -1.307 9.157 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.492 -2.587 10.866 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.994 -2.017 9.783 1.00 0.00 N ATOM 0 H HIS A 29 7.594 -0.407 8.477 1.00 0.00 H new ATOM 0 HA HIS A 29 6.836 -2.493 10.271 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.808 -0.396 10.596 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.476 -0.179 8.889 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.891 -0.733 8.247 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.947 -3.209 11.560 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.028 -2.092 9.464 1.00 0.00 H new ATOM 405 N GLN A 30 5.753 -2.646 7.151 1.00 0.00 N ATOM 406 CA GLN A 30 5.178 -3.541 6.154 1.00 0.00 C ATOM 407 C GLN A 30 5.838 -4.915 6.212 1.00 0.00 C ATOM 408 O GLN A 30 5.247 -5.916 5.806 1.00 0.00 O ATOM 409 CB GLN A 30 5.333 -2.947 4.754 1.00 0.00 C ATOM 410 CG GLN A 30 4.257 -1.933 4.401 1.00 0.00 C ATOM 411 CD GLN A 30 4.203 -1.631 2.916 1.00 0.00 C ATOM 412 OE1 GLN A 30 4.318 -2.531 2.084 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.027 -0.360 2.576 1.00 0.00 N ATOM 0 H GLN A 30 6.007 -1.725 6.794 1.00 0.00 H new ATOM 0 HA GLN A 30 4.117 -3.657 6.376 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.310 -2.469 4.677 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.314 -3.754 4.022 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.287 -2.310 4.727 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.440 -1.009 4.949 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.936 0.354 3.299 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.982 -0.097 1.592 1.00 0.00 H new ATOM 422 N ARG A 31 7.066 -4.956 6.719 1.00 0.00 N ATOM 423 CA ARG A 31 7.807 -6.207 6.828 1.00 0.00 C ATOM 424 C ARG A 31 7.000 -7.251 7.594 1.00 0.00 C ATOM 425 O ARG A 31 7.060 -8.443 7.291 1.00 0.00 O ATOM 426 CB ARG A 31 9.148 -5.971 7.525 1.00 0.00 C ATOM 427 CG ARG A 31 10.093 -5.075 6.741 1.00 0.00 C ATOM 428 CD ARG A 31 11.544 -5.340 7.107 1.00 0.00 C ATOM 429 NE ARG A 31 11.985 -6.664 6.677 1.00 0.00 N ATOM 430 CZ ARG A 31 13.254 -6.976 6.444 1.00 0.00 C ATOM 431 NH1 ARG A 31 14.204 -6.065 6.599 1.00 0.00 N ATOM 432 NH2 ARG A 31 13.576 -8.204 6.054 1.00 0.00 N ATOM 0 H ARG A 31 7.569 -4.137 7.061 1.00 0.00 H new ATOM 0 HA ARG A 31 7.990 -6.581 5.821 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.966 -5.525 8.503 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.632 -6.932 7.698 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.950 -5.240 5.673 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.852 -4.030 6.937 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.178 -4.581 6.649 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.668 -5.250 8.186 1.00 0.00 H new ATOM 0 HE ARG A 31 11.279 -7.389 6.549 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.961 -5.121 6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.178 -6.308 6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.848 -8.908 5.933 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.551 -8.443 5.875 1.00 0.00 H new ATOM 446 N THR A 32 6.245 -6.795 8.589 1.00 0.00 N ATOM 447 CA THR A 32 5.428 -7.689 9.400 1.00 0.00 C ATOM 448 C THR A 32 4.380 -8.398 8.550 1.00 0.00 C ATOM 449 O THR A 32 3.868 -9.452 8.929 1.00 0.00 O ATOM 450 CB THR A 32 4.721 -6.928 10.537 1.00 0.00 C ATOM 451 OG1 THR A 32 3.970 -7.841 11.345 1.00 0.00 O ATOM 452 CG2 THR A 32 3.795 -5.858 9.978 1.00 0.00 C ATOM 0 H THR A 32 6.183 -5.812 8.852 1.00 0.00 H new ATOM 0 HA THR A 32 6.102 -8.428 9.832 1.00 0.00 H new ATOM 0 HB THR A 32 5.482 -6.444 11.149 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.525 -7.349 12.066 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.307 -5.334 10.800 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.374 -5.148 9.388 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.040 -6.325 9.346 1.00 0.00 H new ATOM 460 N HIS A 33 4.065 -7.814 7.398 1.00 0.00 N ATOM 461 CA HIS A 33 3.078 -8.392 6.493 1.00 0.00 C ATOM 462 C HIS A 33 3.758 -9.191 5.385 1.00 0.00 C ATOM 463 O HIS A 33 3.416 -10.348 5.143 1.00 0.00 O ATOM 464 CB HIS A 33 2.208 -7.291 5.883 1.00 0.00 C ATOM 465 CG HIS A 33 1.527 -6.432 6.904 1.00 0.00 C ATOM 466 ND1 HIS A 33 1.651 -5.111 7.173 1.00 0.00 N flip ATOM 467 CD2 HIS A 33 0.593 -6.918 7.794 1.00 0.00 C flip ATOM 468 CE1 HIS A 33 0.797 -4.826 8.210 1.00 0.00 C flip ATOM 469 NE2 HIS A 33 0.170 -5.933 8.566 1.00 0.00 N flip ATOM 0 H HIS A 33 4.479 -6.941 7.069 1.00 0.00 H new ATOM 0 HA HIS A 33 2.446 -9.068 7.069 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.828 -6.661 5.245 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.453 -7.748 5.243 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.259 -7.944 7.851 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.660 -3.854 8.661 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.523 -6.013 9.310 1.00 0.00 H new