USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 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 110:sc= -0.0964 USER MOD Set 1.2: A 16 CYS SG : rot -50:sc=-0.00354 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.883 X(o=-3.4,f=-3.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.38! K(o=-3.4!,f=-4.1) 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+ 160:sc= -0.104 (180deg=-0.517) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 168:sc=-0.00244 (180deg=-0.0946) USER MOD Single : A 25 GLN : amide:sc= -2.35! C(o=-2.3!,f=-6.8!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.153 K(o=-0.15,f=-1.7!) USER MOD Single : A 32 THR OG1 : rot -61:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.266 10.926 4.906 1.00 0.00 N ATOM 96 CA PRO A 10 1.580 10.685 3.495 1.00 0.00 C ATOM 97 C PRO A 10 1.972 9.235 3.228 1.00 0.00 C ATOM 98 O PRO A 10 2.261 8.859 2.092 1.00 0.00 O ATOM 99 CB PRO A 10 2.766 11.616 3.231 1.00 0.00 C ATOM 100 CG PRO A 10 3.402 11.806 4.565 1.00 0.00 C ATOM 101 CD PRO A 10 2.283 11.761 5.568 1.00 0.00 C ATOM 0 HA PRO A 10 0.722 10.872 2.849 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.464 11.176 2.519 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.437 12.566 2.810 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.135 11.024 4.763 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.931 12.758 4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.608 11.326 6.513 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.902 12.758 5.790 1.00 0.00 H new ATOM 109 N TYR A 11 1.979 8.426 4.282 1.00 0.00 N ATOM 110 CA TYR A 11 2.337 7.018 4.161 1.00 0.00 C ATOM 111 C TYR A 11 1.408 6.146 5.000 1.00 0.00 C ATOM 112 O TYR A 11 1.310 6.315 6.215 1.00 0.00 O ATOM 113 CB TYR A 11 3.788 6.800 4.594 1.00 0.00 C ATOM 114 CG TYR A 11 4.760 7.773 3.966 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.135 7.647 2.634 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.303 8.817 4.704 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.024 8.533 2.056 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.191 9.709 4.134 1.00 0.00 C ATOM 119 CZ TYR A 11 6.548 9.562 2.809 1.00 0.00 C ATOM 120 OH TYR A 11 7.433 10.448 2.238 1.00 0.00 O ATOM 0 H TYR A 11 1.741 8.721 5.229 1.00 0.00 H new ATOM 0 HA TYR A 11 2.230 6.731 3.115 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.851 6.885 5.679 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.087 5.784 4.336 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.725 6.843 2.041 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.026 8.934 5.741 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.307 8.420 1.020 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.603 10.516 4.722 1.00 0.00 H new ATOM 0 HH TYR A 11 7.706 11.113 2.904 1.00 0.00 H new ATOM 130 N GLU A 12 0.728 5.212 4.341 1.00 0.00 N ATOM 131 CA GLU A 12 -0.193 4.313 5.026 1.00 0.00 C ATOM 132 C GLU A 12 -0.077 2.894 4.477 1.00 0.00 C ATOM 133 O GLU A 12 0.231 2.694 3.302 1.00 0.00 O ATOM 134 CB GLU A 12 -1.632 4.813 4.879 1.00 0.00 C ATOM 135 CG GLU A 12 -2.663 3.898 5.519 1.00 0.00 C ATOM 136 CD GLU A 12 -4.079 4.218 5.081 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.267 4.576 3.899 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.998 4.112 5.920 1.00 0.00 O ATOM 0 H GLU A 12 0.798 5.059 3.335 1.00 0.00 H new ATOM 0 HA GLU A 12 0.073 4.298 6.083 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.711 5.804 5.326 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.863 4.922 3.819 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.433 2.863 5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.594 3.982 6.604 1.00 0.00 H new ATOM 145 N CYS A 13 -0.326 1.912 5.337 1.00 0.00 N ATOM 146 CA CYS A 13 -0.250 0.511 4.940 1.00 0.00 C ATOM 147 C CYS A 13 -1.511 0.087 4.193 1.00 0.00 C ATOM 148 O CYS A 13 -2.561 0.715 4.321 1.00 0.00 O ATOM 149 CB CYS A 13 -0.049 -0.378 6.169 1.00 0.00 C ATOM 150 SG CYS A 13 0.283 -2.126 5.777 1.00 0.00 S ATOM 0 H CYS A 13 -0.582 2.061 6.313 1.00 0.00 H new ATOM 0 HA CYS A 13 0.603 0.395 4.271 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.781 0.015 6.757 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.939 -0.320 6.795 1.00 0.00 H new ATOM 0 HG CYS A 13 1.519 -2.408 6.066 1.00 0.00 H new ATOM 155 N SER A 14 -1.398 -0.983 3.413 1.00 0.00 N ATOM 156 CA SER A 14 -2.527 -1.490 2.642 1.00 0.00 C ATOM 157 C SER A 14 -3.095 -2.755 3.278 1.00 0.00 C ATOM 158 O SER A 14 -4.289 -3.033 3.170 1.00 0.00 O ATOM 159 CB SER A 14 -2.101 -1.777 1.201 1.00 0.00 C ATOM 160 OG SER A 14 -3.055 -2.589 0.539 1.00 0.00 O ATOM 0 H SER A 14 -0.536 -1.516 3.298 1.00 0.00 H new ATOM 0 HA SER A 14 -3.304 -0.726 2.638 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.980 -0.838 0.660 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.131 -2.274 1.197 1.00 0.00 H new ATOM 0 HG SER A 14 -2.760 -2.757 -0.380 1.00 0.00 H new ATOM 166 N GLU A 15 -2.230 -3.517 3.940 1.00 0.00 N ATOM 167 CA GLU A 15 -2.645 -4.753 4.592 1.00 0.00 C ATOM 168 C GLU A 15 -3.547 -4.461 5.789 1.00 0.00 C ATOM 169 O GLU A 15 -4.668 -4.962 5.873 1.00 0.00 O ATOM 170 CB GLU A 15 -1.422 -5.553 5.045 1.00 0.00 C ATOM 171 CG GLU A 15 -0.662 -6.202 3.900 1.00 0.00 C ATOM 172 CD GLU A 15 -1.261 -7.530 3.481 1.00 0.00 C ATOM 173 OE1 GLU A 15 -2.498 -7.678 3.575 1.00 0.00 O ATOM 174 OE2 GLU A 15 -0.495 -8.421 3.059 1.00 0.00 O ATOM 0 H GLU A 15 -1.238 -3.300 4.039 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.209 -5.343 3.869 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.747 -4.892 5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.742 -6.327 5.742 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.653 -5.526 3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.376 -6.353 4.197 1.00 0.00 H new ATOM 181 N CYS A 16 -3.047 -3.647 6.713 1.00 0.00 N ATOM 182 CA CYS A 16 -3.805 -3.287 7.905 1.00 0.00 C ATOM 183 C CYS A 16 -4.447 -1.912 7.748 1.00 0.00 C ATOM 184 O CYS A 16 -5.624 -1.726 8.056 1.00 0.00 O ATOM 185 CB CYS A 16 -2.895 -3.299 9.135 1.00 0.00 C ATOM 186 SG CYS A 16 -1.556 -2.064 9.082 1.00 0.00 S ATOM 0 H CYS A 16 -2.120 -3.224 6.659 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.597 -4.024 8.038 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.501 -3.124 10.024 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.456 -4.291 9.239 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.928 -2.153 7.947 1.00 0.00 H new ATOM 191 N GLY A 17 -3.666 -0.951 7.264 1.00 0.00 N ATOM 192 CA GLY A 17 -4.176 0.394 7.074 1.00 0.00 C ATOM 193 C GLY A 17 -3.654 1.365 8.115 1.00 0.00 C ATOM 194 O GLY A 17 -4.335 2.325 8.476 1.00 0.00 O ATOM 0 H GLY A 17 -2.689 -1.080 7.000 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.899 0.747 6.081 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.265 0.375 7.113 1.00 0.00 H new ATOM 198 N LYS A 18 -2.443 1.114 8.601 1.00 0.00 N ATOM 199 CA LYS A 18 -1.829 1.972 9.607 1.00 0.00 C ATOM 200 C LYS A 18 -1.069 3.121 8.952 1.00 0.00 C ATOM 201 O LYS A 18 -0.149 2.900 8.165 1.00 0.00 O ATOM 202 CB LYS A 18 -0.882 1.159 10.492 1.00 0.00 C ATOM 203 CG LYS A 18 -0.491 1.867 11.777 1.00 0.00 C ATOM 204 CD LYS A 18 0.620 1.130 12.505 1.00 0.00 C ATOM 205 CE LYS A 18 0.774 1.624 13.935 1.00 0.00 C ATOM 206 NZ LYS A 18 -0.437 1.341 14.754 1.00 0.00 N ATOM 0 H LYS A 18 -1.867 0.323 8.314 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.624 2.391 10.225 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.356 0.209 10.740 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.020 0.927 9.926 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.167 2.882 11.550 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.362 1.949 12.428 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.407 0.061 12.509 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.560 1.265 11.969 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.641 1.147 14.392 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.966 2.697 13.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.188 1.371 15.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.165 2.056 14.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.804 0.397 14.516 1.00 0.00 H new ATOM 220 N ALA A 19 -1.459 4.348 9.284 1.00 0.00 N ATOM 221 CA ALA A 19 -0.811 5.531 8.731 1.00 0.00 C ATOM 222 C ALA A 19 0.376 5.958 9.587 1.00 0.00 C ATOM 223 O ALA A 19 0.256 6.106 10.803 1.00 0.00 O ATOM 224 CB ALA A 19 -1.812 6.670 8.606 1.00 0.00 C ATOM 0 H ALA A 19 -2.220 4.548 9.933 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.437 5.280 7.739 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.315 7.547 8.192 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.626 6.369 7.946 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.213 6.911 9.590 1.00 0.00 H new ATOM 230 N PHE A 20 1.523 6.154 8.944 1.00 0.00 N ATOM 231 CA PHE A 20 2.733 6.562 9.647 1.00 0.00 C ATOM 232 C PHE A 20 3.119 7.992 9.280 1.00 0.00 C ATOM 233 O PHE A 20 2.475 8.625 8.445 1.00 0.00 O ATOM 234 CB PHE A 20 3.885 5.610 9.319 1.00 0.00 C ATOM 235 CG PHE A 20 3.572 4.169 9.605 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.950 3.380 8.651 1.00 0.00 C ATOM 237 CD2 PHE A 20 3.900 3.604 10.827 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.660 2.053 8.910 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.613 2.279 11.091 1.00 0.00 C ATOM 240 CZ PHE A 20 2.992 1.502 10.133 1.00 0.00 C ATOM 0 H PHE A 20 1.639 6.037 7.937 1.00 0.00 H new ATOM 0 HA PHE A 20 2.532 6.522 10.718 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.144 5.715 8.265 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.763 5.904 9.894 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.689 3.806 7.694 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.385 4.206 11.581 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.175 1.448 8.158 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.874 1.850 12.047 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.766 0.466 10.339 1.00 0.00 H new ATOM 250 N ASN A 21 4.176 8.494 9.911 1.00 0.00 N ATOM 251 CA ASN A 21 4.648 9.849 9.652 1.00 0.00 C ATOM 252 C ASN A 21 5.785 9.844 8.635 1.00 0.00 C ATOM 253 O ASN A 21 5.795 10.640 7.695 1.00 0.00 O ATOM 254 CB ASN A 21 5.115 10.506 10.952 1.00 0.00 C ATOM 255 CG ASN A 21 4.000 10.627 11.972 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.896 9.817 12.894 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.158 11.641 11.811 1.00 0.00 N ATOM 0 H ASN A 21 4.721 7.983 10.605 1.00 0.00 H new ATOM 0 HA ASN A 21 3.818 10.423 9.240 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.931 9.923 11.378 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.512 11.497 10.733 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.387 11.773 12.466 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.282 12.288 11.032 1.00 0.00 H new ATOM 264 N ARG A 22 6.741 8.941 8.828 1.00 0.00 N ATOM 265 CA ARG A 22 7.883 8.832 7.928 1.00 0.00 C ATOM 266 C ARG A 22 7.740 7.619 7.014 1.00 0.00 C ATOM 267 O ARG A 22 7.092 6.634 7.367 1.00 0.00 O ATOM 268 CB ARG A 22 9.182 8.730 8.729 1.00 0.00 C ATOM 269 CG ARG A 22 9.814 10.078 9.038 1.00 0.00 C ATOM 270 CD ARG A 22 10.780 10.504 7.943 1.00 0.00 C ATOM 271 NE ARG A 22 10.081 10.979 6.752 1.00 0.00 N ATOM 272 CZ ARG A 22 10.623 10.995 5.539 1.00 0.00 C ATOM 273 NH1 ARG A 22 11.864 10.565 5.359 1.00 0.00 N ATOM 274 NH2 ARG A 22 9.923 11.442 4.504 1.00 0.00 N ATOM 0 H ARG A 22 6.747 8.274 9.600 1.00 0.00 H new ATOM 0 HA ARG A 22 7.915 9.729 7.310 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.982 8.209 9.665 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.896 8.123 8.172 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.033 10.830 9.149 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.342 10.024 9.990 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.431 11.293 8.320 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.420 9.663 7.677 1.00 0.00 H new ATOM 0 HE ARG A 22 9.124 11.317 6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.405 10.221 6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.278 10.578 4.427 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.968 11.774 4.639 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.340 11.454 3.573 1.00 0.00 H new ATOM 288 N LYS A 23 8.350 7.698 5.836 1.00 0.00 N ATOM 289 CA LYS A 23 8.293 6.608 4.869 1.00 0.00 C ATOM 290 C LYS A 23 8.908 5.337 5.446 1.00 0.00 C ATOM 291 O LYS A 23 8.291 4.271 5.421 1.00 0.00 O ATOM 292 CB LYS A 23 9.022 7.001 3.582 1.00 0.00 C ATOM 293 CG LYS A 23 9.244 5.839 2.630 1.00 0.00 C ATOM 294 CD LYS A 23 8.000 5.548 1.807 1.00 0.00 C ATOM 295 CE LYS A 23 7.897 6.476 0.606 1.00 0.00 C ATOM 296 NZ LYS A 23 8.871 6.113 -0.461 1.00 0.00 N ATOM 0 H LYS A 23 8.890 8.507 5.528 1.00 0.00 H new ATOM 0 HA LYS A 23 7.245 6.413 4.640 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.448 7.774 3.071 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.987 7.438 3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.077 6.066 1.965 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.522 4.951 3.197 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.021 4.512 1.467 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.114 5.660 2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.885 6.437 0.203 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.074 7.503 0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.638 6.629 -1.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.832 6.367 -0.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.824 5.090 -0.640 1.00 0.00 H new ATOM 310 N ASP A 24 10.124 5.456 5.966 1.00 0.00 N ATOM 311 CA ASP A 24 10.821 4.317 6.552 1.00 0.00 C ATOM 312 C ASP A 24 9.941 3.612 7.579 1.00 0.00 C ATOM 313 O ASP A 24 9.913 2.383 7.647 1.00 0.00 O ATOM 314 CB ASP A 24 12.126 4.771 7.206 1.00 0.00 C ATOM 315 CG ASP A 24 13.289 4.779 6.234 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.482 3.764 5.532 1.00 0.00 O ATOM 317 OD2 ASP A 24 14.008 5.799 6.176 1.00 0.00 O ATOM 0 H ASP A 24 10.648 6.331 5.994 1.00 0.00 H new ATOM 0 HA ASP A 24 11.051 3.613 5.752 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.994 5.772 7.618 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.359 4.111 8.041 1.00 0.00 H new ATOM 322 N GLN A 25 9.225 4.398 8.377 1.00 0.00 N ATOM 323 CA GLN A 25 8.346 3.848 9.402 1.00 0.00 C ATOM 324 C GLN A 25 7.351 2.865 8.796 1.00 0.00 C ATOM 325 O GLN A 25 7.081 1.806 9.366 1.00 0.00 O ATOM 326 CB GLN A 25 7.598 4.973 10.119 1.00 0.00 C ATOM 327 CG GLN A 25 8.496 5.854 10.972 1.00 0.00 C ATOM 328 CD GLN A 25 7.788 7.098 11.473 1.00 0.00 C ATOM 329 OE1 GLN A 25 6.561 7.191 11.421 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.559 8.062 11.961 1.00 0.00 N ATOM 0 H GLN A 25 9.236 5.417 8.333 1.00 0.00 H new ATOM 0 HA GLN A 25 8.962 3.313 10.124 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.094 5.593 9.378 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.824 4.538 10.751 1.00 0.00 H new ATOM 0 HG2 GLN A 25 8.859 5.279 11.824 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.370 6.147 10.390 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.572 7.942 11.985 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.139 8.922 12.312 1.00 0.00 H new ATOM 339 N LEU A 26 6.807 3.220 7.637 1.00 0.00 N ATOM 340 CA LEU A 26 5.840 2.369 6.952 1.00 0.00 C ATOM 341 C LEU A 26 6.532 1.181 6.292 1.00 0.00 C ATOM 342 O LEU A 26 6.116 0.035 6.462 1.00 0.00 O ATOM 343 CB LEU A 26 5.075 3.176 5.902 1.00 0.00 C ATOM 344 CG LEU A 26 4.233 2.366 4.916 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.013 1.780 5.610 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.813 3.231 3.736 1.00 0.00 C ATOM 0 H LEU A 26 7.019 4.092 7.152 1.00 0.00 H new ATOM 0 HA LEU A 26 5.137 1.990 7.694 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.419 3.877 6.418 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.792 3.769 5.335 1.00 0.00 H new ATOM 0 HG LEU A 26 4.841 1.544 4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.426 1.207 4.892 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.335 1.126 6.420 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.403 2.587 6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.215 2.638 3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.223 4.074 4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.700 3.601 3.222 1.00 0.00 H new ATOM 358 N ILE A 27 7.592 1.462 5.541 1.00 0.00 N ATOM 359 CA ILE A 27 8.343 0.417 4.858 1.00 0.00 C ATOM 360 C ILE A 27 8.792 -0.665 5.836 1.00 0.00 C ATOM 361 O ILE A 27 8.550 -1.852 5.618 1.00 0.00 O ATOM 362 CB ILE A 27 9.579 0.989 4.140 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.152 1.951 3.030 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.431 -0.137 3.574 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.313 2.632 2.340 1.00 0.00 C ATOM 0 H ILE A 27 7.950 2.405 5.390 1.00 0.00 H new ATOM 0 HA ILE A 27 7.673 -0.020 4.117 1.00 0.00 H new ATOM 0 HB ILE A 27 10.177 1.542 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.571 1.402 2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.494 2.711 3.452 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.301 0.283 3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.761 -0.787 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.843 -0.716 2.862 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.935 3.299 1.565 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.882 3.209 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.959 1.880 1.888 1.00 0.00 H new ATOM 377 N SER A 28 9.445 -0.245 6.914 1.00 0.00 N ATOM 378 CA SER A 28 9.930 -1.178 7.925 1.00 0.00 C ATOM 379 C SER A 28 8.776 -1.973 8.529 1.00 0.00 C ATOM 380 O SER A 28 8.908 -3.165 8.809 1.00 0.00 O ATOM 381 CB SER A 28 10.677 -0.425 9.028 1.00 0.00 C ATOM 382 OG SER A 28 11.143 -1.315 10.027 1.00 0.00 O ATOM 0 H SER A 28 9.651 0.735 7.110 1.00 0.00 H new ATOM 0 HA SER A 28 10.615 -1.875 7.442 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.519 0.116 8.597 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.017 0.317 9.477 1.00 0.00 H new ATOM 0 HG SER A 28 11.618 -0.810 10.719 1.00 0.00 H new ATOM 388 N HIS A 29 7.645 -1.304 8.727 1.00 0.00 N ATOM 389 CA HIS A 29 6.466 -1.947 9.297 1.00 0.00 C ATOM 390 C HIS A 29 5.966 -3.067 8.390 1.00 0.00 C ATOM 391 O HIS A 29 5.675 -4.169 8.853 1.00 0.00 O ATOM 392 CB HIS A 29 5.355 -0.920 9.518 1.00 0.00 C ATOM 393 CG HIS A 29 3.979 -1.509 9.480 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.450 -2.251 10.514 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.021 -1.460 8.525 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.226 -2.635 10.197 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.942 -2.167 8.995 1.00 0.00 N ATOM 0 H HIS A 29 7.520 -0.317 8.501 1.00 0.00 H new ATOM 0 HA HIS A 29 6.747 -2.379 10.257 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.507 -0.434 10.482 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.431 -0.145 8.755 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.092 -0.958 7.571 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.570 -3.230 10.815 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.063 -2.308 8.497 1.00 0.00 H new ATOM 405 N GLN A 30 5.870 -2.776 7.096 1.00 0.00 N ATOM 406 CA GLN A 30 5.404 -3.759 6.125 1.00 0.00 C ATOM 407 C GLN A 30 6.104 -5.099 6.329 1.00 0.00 C ATOM 408 O GLN A 30 5.479 -6.156 6.242 1.00 0.00 O ATOM 409 CB GLN A 30 5.646 -3.255 4.702 1.00 0.00 C ATOM 410 CG GLN A 30 4.624 -2.230 4.238 1.00 0.00 C ATOM 411 CD GLN A 30 4.492 -2.178 2.728 1.00 0.00 C ATOM 412 OE1 GLN A 30 4.697 -3.180 2.042 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.148 -1.008 2.203 1.00 0.00 N ATOM 0 H GLN A 30 6.109 -1.868 6.696 1.00 0.00 H new ATOM 0 HA GLN A 30 4.334 -3.902 6.275 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.641 -2.814 4.646 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.634 -4.103 4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.654 -2.466 4.676 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.909 -1.245 4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.988 -0.204 2.810 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.044 -0.913 1.193 1.00 0.00 H new ATOM 422 N ARG A 31 7.404 -5.047 6.599 1.00 0.00 N ATOM 423 CA ARG A 31 8.189 -6.257 6.813 1.00 0.00 C ATOM 424 C ARG A 31 7.372 -7.311 7.555 1.00 0.00 C ATOM 425 O ARG A 31 7.495 -8.508 7.291 1.00 0.00 O ATOM 426 CB ARG A 31 9.459 -5.934 7.601 1.00 0.00 C ATOM 427 CG ARG A 31 10.423 -5.025 6.856 1.00 0.00 C ATOM 428 CD ARG A 31 11.484 -4.457 7.786 1.00 0.00 C ATOM 429 NE ARG A 31 12.584 -3.840 7.049 1.00 0.00 N ATOM 430 CZ ARG A 31 13.604 -4.525 6.542 1.00 0.00 C ATOM 431 NH1 ARG A 31 13.663 -5.841 6.692 1.00 0.00 N ATOM 432 NH2 ARG A 31 14.567 -3.892 5.884 1.00 0.00 N ATOM 0 H ARG A 31 7.936 -4.180 6.675 1.00 0.00 H new ATOM 0 HA ARG A 31 8.466 -6.657 5.838 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.182 -5.461 8.543 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.969 -6.865 7.849 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.903 -5.583 6.052 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.870 -4.209 6.392 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.030 -3.718 8.446 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.874 -5.253 8.420 1.00 0.00 H new ATOM 0 HE ARG A 31 12.568 -2.829 6.916 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.924 -6.330 7.198 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.447 -6.364 6.302 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.525 -2.880 5.767 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.350 -4.418 5.495 1.00 0.00 H new ATOM 446 N THR A 32 6.537 -6.858 8.486 1.00 0.00 N ATOM 447 CA THR A 32 5.701 -7.761 9.267 1.00 0.00 C ATOM 448 C THR A 32 4.727 -8.520 8.374 1.00 0.00 C ATOM 449 O THR A 32 4.656 -9.749 8.418 1.00 0.00 O ATOM 450 CB THR A 32 4.906 -6.999 10.344 1.00 0.00 C ATOM 451 OG1 THR A 32 4.003 -6.076 9.725 1.00 0.00 O ATOM 452 CG2 THR A 32 5.842 -6.250 11.280 1.00 0.00 C ATOM 0 H THR A 32 6.422 -5.871 8.717 1.00 0.00 H new ATOM 0 HA THR A 32 6.371 -8.470 9.754 1.00 0.00 H new ATOM 0 HB THR A 32 4.340 -7.725 10.927 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.511 -5.423 9.200 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.257 -5.720 12.032 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.508 -6.959 11.772 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.432 -5.534 10.708 1.00 0.00 H new ATOM 460 N HIS A 33 3.977 -7.781 7.562 1.00 0.00 N ATOM 461 CA HIS A 33 3.007 -8.386 6.656 1.00 0.00 C ATOM 462 C HIS A 33 3.698 -9.309 5.657 1.00 0.00 C ATOM 463 O HIS A 33 3.278 -10.449 5.458 1.00 0.00 O ATOM 464 CB HIS A 33 2.228 -7.301 5.911 1.00 0.00 C ATOM 465 CG HIS A 33 1.340 -6.484 6.799 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.445 -7.042 7.686 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.215 -5.143 6.933 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.194 -6.080 8.327 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.255 -4.918 7.889 1.00 0.00 N ATOM 0 H HIS A 33 4.022 -6.763 7.513 1.00 0.00 H new ATOM 0 HA HIS A 33 2.312 -8.979 7.251 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.933 -6.639 5.408 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.621 -7.769 5.135 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.767 -4.390 6.390 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.954 -6.220 9.081 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.060 -4.002 8.209 1.00 0.00 H new