USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 12 CYS SG : rot -159:sc= 2.16 USER MOD Set 1.2: A 15 CYS SG : rot 145:sc= 1.52 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.64 K(o=4.7,f=-1.2) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.35 K(o=4.7,f=-0.75) USER MOD Set 2.1: A 19 SER OG : rot 108:sc= 0.481 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.523 K(o=1,f=-0.38) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 170:sc=-0.00716 (180deg=-0.128) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00166 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.97 K(o=0.97,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.632 4.182 1.992 1.00 0.00 N ATOM 105 CA TYR A 10 -4.176 4.284 1.828 1.00 0.00 C ATOM 106 C TYR A 10 -3.727 3.544 0.560 1.00 0.00 C ATOM 107 O TYR A 10 -4.046 2.365 0.411 1.00 0.00 O ATOM 108 CB TYR A 10 -3.455 3.727 3.071 1.00 0.00 C ATOM 109 CG TYR A 10 -3.886 4.345 4.387 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.344 5.577 4.804 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.852 3.700 5.181 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.779 6.169 6.006 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.284 4.284 6.384 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.750 5.522 6.802 1.00 0.00 C ATOM 115 OH TYR A 10 -5.179 6.083 7.966 1.00 0.00 O ATOM 0 HA TYR A 10 -3.910 5.336 1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.623 2.651 3.119 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.382 3.877 2.949 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.594 6.068 4.201 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.263 2.753 4.865 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.370 7.118 6.319 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.026 3.785 6.990 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.849 5.501 8.382 1.00 0.00 H new ATOM 125 N LYS A 11 -3.003 4.209 -0.353 1.00 0.00 N ATOM 126 CA LYS A 11 -2.690 3.694 -1.704 1.00 0.00 C ATOM 127 C LYS A 11 -1.213 3.861 -2.079 1.00 0.00 C ATOM 128 O LYS A 11 -0.594 4.866 -1.725 1.00 0.00 O ATOM 129 CB LYS A 11 -3.590 4.371 -2.751 1.00 0.00 C ATOM 130 CG LYS A 11 -5.071 4.385 -2.336 1.00 0.00 C ATOM 131 CD LYS A 11 -5.993 4.860 -3.458 1.00 0.00 C ATOM 132 CE LYS A 11 -7.444 5.012 -2.980 1.00 0.00 C ATOM 133 NZ LYS A 11 -7.606 6.114 -1.993 1.00 0.00 N ATOM 0 H LYS A 11 -2.611 5.134 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.889 2.622 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.251 5.395 -2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.488 3.851 -3.703 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.367 3.382 -2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.195 5.035 -1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.635 5.815 -3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.955 4.150 -4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.088 5.200 -3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.776 4.075 -2.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.618 6.288 -1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.151 5.847 -1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.162 6.979 -2.362 1.00 0.00 H new ATOM 147 N CYS A 12 -0.666 2.903 -2.830 1.00 0.00 N ATOM 148 CA CYS A 12 0.703 2.944 -3.343 1.00 0.00 C ATOM 149 C CYS A 12 0.864 4.035 -4.433 1.00 0.00 C ATOM 150 O CYS A 12 0.000 4.158 -5.311 1.00 0.00 O ATOM 151 CB CYS A 12 1.076 1.542 -3.838 1.00 0.00 C ATOM 152 SG CYS A 12 2.790 1.517 -4.446 1.00 0.00 S ATOM 0 H CYS A 12 -1.173 2.061 -3.103 1.00 0.00 H new ATOM 0 HA CYS A 12 1.395 3.225 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.960 0.821 -3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.397 1.238 -4.635 1.00 0.00 H new ATOM 0 HG CYS A 12 2.954 0.501 -5.240 1.00 0.00 H new ATOM 157 N PRO A 13 1.959 4.822 -4.418 1.00 0.00 N ATOM 158 CA PRO A 13 2.279 5.788 -5.468 1.00 0.00 C ATOM 159 C PRO A 13 2.808 5.129 -6.758 1.00 0.00 C ATOM 160 O PRO A 13 2.920 5.813 -7.779 1.00 0.00 O ATOM 161 CB PRO A 13 3.316 6.722 -4.834 1.00 0.00 C ATOM 162 CG PRO A 13 4.053 5.818 -3.847 1.00 0.00 C ATOM 163 CD PRO A 13 2.953 4.878 -3.359 1.00 0.00 C ATOM 0 HA PRO A 13 1.387 6.321 -5.797 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.993 7.137 -5.581 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.843 7.565 -4.330 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.866 5.274 -4.327 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.491 6.387 -3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.354 3.886 -3.151 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.512 5.245 -2.432 1.00 0.00 H new ATOM 171 N GLN A 14 3.133 3.827 -6.739 1.00 0.00 N ATOM 172 CA GLN A 14 3.687 3.087 -7.886 1.00 0.00 C ATOM 173 C GLN A 14 2.786 1.939 -8.391 1.00 0.00 C ATOM 174 O GLN A 14 2.850 1.610 -9.580 1.00 0.00 O ATOM 175 CB GLN A 14 5.095 2.563 -7.544 1.00 0.00 C ATOM 176 CG GLN A 14 6.102 3.690 -7.253 1.00 0.00 C ATOM 177 CD GLN A 14 7.545 3.203 -7.084 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.923 2.087 -7.415 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.426 4.041 -6.576 1.00 0.00 N ATOM 0 H GLN A 14 3.016 3.246 -5.909 1.00 0.00 H new ATOM 0 HA GLN A 14 3.743 3.798 -8.710 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.032 1.907 -6.676 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.463 1.959 -8.373 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.066 4.415 -8.066 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.796 4.212 -6.346 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.135 4.977 -6.293 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.399 3.754 -6.466 1.00 0.00 H new ATOM 188 N CYS A 15 1.939 1.358 -7.530 1.00 0.00 N ATOM 189 CA CYS A 15 1.065 0.217 -7.853 1.00 0.00 C ATOM 190 C CYS A 15 -0.436 0.569 -7.787 1.00 0.00 C ATOM 191 O CYS A 15 -0.839 1.649 -7.351 1.00 0.00 O ATOM 192 CB CYS A 15 1.342 -0.963 -6.893 1.00 0.00 C ATOM 193 SG CYS A 15 3.109 -1.294 -6.605 1.00 0.00 S ATOM 0 H CYS A 15 1.839 1.675 -6.566 1.00 0.00 H new ATOM 0 HA CYS A 15 1.298 -0.062 -8.881 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.862 -0.758 -5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.877 -1.862 -7.297 1.00 0.00 H new ATOM 0 HG CYS A 15 3.282 -1.689 -5.379 1.00 0.00 H new ATOM 198 N SER A 16 -1.271 -0.408 -8.147 1.00 0.00 N ATOM 199 CA SER A 16 -2.723 -0.412 -7.904 1.00 0.00 C ATOM 200 C SER A 16 -3.076 -0.833 -6.458 1.00 0.00 C ATOM 201 O SER A 16 -4.254 -0.896 -6.095 1.00 0.00 O ATOM 202 CB SER A 16 -3.409 -1.331 -8.924 1.00 0.00 C ATOM 203 OG SER A 16 -2.860 -2.641 -8.866 1.00 0.00 O ATOM 0 H SER A 16 -0.949 -1.246 -8.631 1.00 0.00 H new ATOM 0 HA SER A 16 -3.088 0.608 -8.027 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.480 -1.370 -8.724 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.287 -0.924 -9.928 1.00 0.00 H new ATOM 0 HG SER A 16 -3.310 -3.214 -9.522 1.00 0.00 H new ATOM 209 N TYR A 17 -2.065 -1.121 -5.624 1.00 0.00 N ATOM 210 CA TYR A 17 -2.196 -1.548 -4.228 1.00 0.00 C ATOM 211 C TYR A 17 -2.885 -0.489 -3.356 1.00 0.00 C ATOM 212 O TYR A 17 -2.522 0.692 -3.391 1.00 0.00 O ATOM 213 CB TYR A 17 -0.804 -1.871 -3.659 1.00 0.00 C ATOM 214 CG TYR A 17 -0.791 -2.222 -2.181 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.686 -1.204 -1.209 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.909 -3.565 -1.777 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.706 -1.526 0.158 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.914 -3.894 -0.408 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.810 -2.874 0.564 1.00 0.00 C ATOM 220 OH TYR A 17 -0.815 -3.185 1.887 1.00 0.00 O ATOM 0 H TYR A 17 -1.091 -1.059 -5.921 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.825 -2.438 -4.211 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.381 -2.704 -4.221 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.152 -1.013 -3.821 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.590 -0.173 -1.518 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.996 -4.345 -2.519 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.642 -0.742 0.898 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.997 -4.926 -0.101 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.894 -4.156 1.995 1.00 0.00 H new ATOM 230 N ALA A 18 -3.834 -0.930 -2.528 1.00 0.00 N ATOM 231 CA ALA A 18 -4.439 -0.125 -1.472 1.00 0.00 C ATOM 232 C ALA A 18 -4.809 -0.972 -0.236 1.00 0.00 C ATOM 233 O ALA A 18 -5.143 -2.154 -0.364 1.00 0.00 O ATOM 234 CB ALA A 18 -5.643 0.628 -2.052 1.00 0.00 C ATOM 0 H ALA A 18 -4.209 -1.877 -2.576 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.711 0.602 -1.113 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.104 1.234 -1.272 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.311 1.274 -2.864 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.371 -0.088 -2.433 1.00 0.00 H new ATOM 240 N SER A 19 -4.767 -0.371 0.958 1.00 0.00 N ATOM 241 CA SER A 19 -5.127 -1.005 2.240 1.00 0.00 C ATOM 242 C SER A 19 -5.868 -0.057 3.195 1.00 0.00 C ATOM 243 O SER A 19 -5.840 1.164 3.031 1.00 0.00 O ATOM 244 CB SER A 19 -3.870 -1.574 2.912 1.00 0.00 C ATOM 245 OG SER A 19 -4.226 -2.480 3.947 1.00 0.00 O ATOM 0 H SER A 19 -4.473 0.600 1.067 1.00 0.00 H new ATOM 0 HA SER A 19 -5.822 -1.814 2.012 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.253 -2.083 2.171 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.270 -0.761 3.322 1.00 0.00 H new ATOM 0 HG SER A 19 -4.024 -3.396 3.663 1.00 0.00 H new ATOM 251 N ALA A 20 -6.535 -0.618 4.208 1.00 0.00 N ATOM 252 CA ALA A 20 -7.280 0.108 5.246 1.00 0.00 C ATOM 253 C ALA A 20 -6.399 0.619 6.407 1.00 0.00 C ATOM 254 O ALA A 20 -6.900 1.298 7.305 1.00 0.00 O ATOM 255 CB ALA A 20 -8.407 -0.805 5.750 1.00 0.00 C ATOM 0 H ALA A 20 -6.573 -1.629 4.334 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.690 1.014 4.799 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.976 -0.288 6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.068 -1.059 4.921 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.978 -1.717 6.164 1.00 0.00 H new ATOM 261 N ILE A 21 -5.101 0.291 6.405 1.00 0.00 N ATOM 262 CA ILE A 21 -4.145 0.589 7.483 1.00 0.00 C ATOM 263 C ILE A 21 -2.875 1.226 6.895 1.00 0.00 C ATOM 264 O ILE A 21 -2.281 0.694 5.954 1.00 0.00 O ATOM 265 CB ILE A 21 -3.844 -0.705 8.284 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.129 -1.292 8.921 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.774 -0.464 9.362 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.931 -2.616 9.671 1.00 0.00 C ATOM 0 H ILE A 21 -4.671 -0.207 5.626 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.574 1.311 8.178 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.454 -1.434 7.574 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.542 -0.558 9.612 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.870 -1.443 8.136 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.588 -1.391 9.904 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.851 -0.128 8.890 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.124 0.299 10.058 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.885 -2.948 10.082 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.550 -3.371 8.983 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.217 -2.471 10.482 1.00 0.00 H new ATOM 280 N LYS A 22 -2.414 2.338 7.484 1.00 0.00 N ATOM 281 CA LYS A 22 -1.218 3.084 7.038 1.00 0.00 C ATOM 282 C LYS A 22 0.079 2.278 7.181 1.00 0.00 C ATOM 283 O LYS A 22 0.968 2.366 6.331 1.00 0.00 O ATOM 284 CB LYS A 22 -1.160 4.410 7.819 1.00 0.00 C ATOM 285 CG LYS A 22 -0.187 5.424 7.199 1.00 0.00 C ATOM 286 CD LYS A 22 -0.238 6.760 7.953 1.00 0.00 C ATOM 287 CE LYS A 22 0.719 7.773 7.313 1.00 0.00 C ATOM 288 NZ LYS A 22 0.685 9.080 8.021 1.00 0.00 N ATOM 0 H LYS A 22 -2.866 2.755 8.298 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.306 3.284 5.970 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.158 4.847 7.858 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.860 4.208 8.847 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.827 5.025 7.226 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.440 5.583 6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.255 7.153 7.941 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.032 6.606 8.998 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.734 7.376 7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.450 7.918 6.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.344 9.741 7.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.278 9.470 7.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.966 8.945 9.013 1.00 0.00 H new ATOM 302 N ALA A 23 0.175 1.442 8.216 1.00 0.00 N ATOM 303 CA ALA A 23 1.302 0.532 8.440 1.00 0.00 C ATOM 304 C ALA A 23 1.441 -0.538 7.338 1.00 0.00 C ATOM 305 O ALA A 23 2.559 -0.860 6.936 1.00 0.00 O ATOM 306 CB ALA A 23 1.134 -0.115 9.817 1.00 0.00 C ATOM 0 H ALA A 23 -0.543 1.376 8.938 1.00 0.00 H new ATOM 0 HA ALA A 23 2.224 1.112 8.402 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.964 -0.797 10.002 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.122 0.659 10.584 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.196 -0.669 9.847 1.00 0.00 H new ATOM 312 N ASN A 24 0.325 -1.039 6.791 1.00 0.00 N ATOM 313 CA ASN A 24 0.340 -1.999 5.681 1.00 0.00 C ATOM 314 C ASN A 24 0.947 -1.368 4.415 1.00 0.00 C ATOM 315 O ASN A 24 1.805 -1.973 3.770 1.00 0.00 O ATOM 316 CB ASN A 24 -1.088 -2.510 5.413 1.00 0.00 C ATOM 317 CG ASN A 24 -1.679 -3.403 6.490 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.048 -3.794 7.462 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.930 -3.767 6.329 1.00 0.00 N ATOM 0 H ASN A 24 -0.613 -0.790 7.106 1.00 0.00 H new ATOM 0 HA ASN A 24 0.968 -2.846 5.959 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.743 -1.649 5.280 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.087 -3.059 4.471 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.376 -4.376 7.015 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.456 -3.441 5.518 1.00 0.00 H new ATOM 326 N LEU A 25 0.585 -0.112 4.114 1.00 0.00 N ATOM 327 CA LEU A 25 1.197 0.653 3.029 1.00 0.00 C ATOM 328 C LEU A 25 2.681 0.944 3.298 1.00 0.00 C ATOM 329 O LEU A 25 3.487 0.856 2.378 1.00 0.00 O ATOM 330 CB LEU A 25 0.394 1.943 2.788 1.00 0.00 C ATOM 331 CG LEU A 25 0.997 2.830 1.680 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.067 2.106 0.334 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.161 4.091 1.507 1.00 0.00 C ATOM 0 H LEU A 25 -0.140 0.398 4.619 1.00 0.00 H new ATOM 0 HA LEU A 25 1.166 0.051 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.630 1.682 2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.345 2.513 3.716 1.00 0.00 H new ATOM 0 HG LEU A 25 2.011 3.080 1.992 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.498 2.771 -0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.689 1.216 0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.063 1.814 0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.595 4.711 0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.857 3.817 1.231 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.146 4.649 2.443 1.00 0.00 H new ATOM 345 N ASN A 26 3.073 1.234 4.543 1.00 0.00 N ATOM 346 CA ASN A 26 4.485 1.428 4.886 1.00 0.00 C ATOM 347 C ASN A 26 5.313 0.159 4.620 1.00 0.00 C ATOM 348 O ASN A 26 6.359 0.249 3.982 1.00 0.00 O ATOM 349 CB ASN A 26 4.625 1.932 6.333 1.00 0.00 C ATOM 350 CG ASN A 26 4.520 3.445 6.422 1.00 0.00 C ATOM 351 OD1 ASN A 26 5.510 4.153 6.530 1.00 0.00 O ATOM 352 ND2 ASN A 26 3.332 3.998 6.353 1.00 0.00 N ATOM 0 H ASN A 26 2.432 1.339 5.330 1.00 0.00 H new ATOM 0 HA ASN A 26 4.894 2.199 4.233 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.851 1.478 6.951 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.585 1.611 6.737 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.239 5.013 6.390 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.501 3.413 6.263 1.00 0.00 H new ATOM 359 N VAL A 27 4.834 -1.030 4.999 1.00 0.00 N ATOM 360 CA VAL A 27 5.500 -2.307 4.671 1.00 0.00 C ATOM 361 C VAL A 27 5.523 -2.565 3.160 1.00 0.00 C ATOM 362 O VAL A 27 6.530 -3.043 2.639 1.00 0.00 O ATOM 363 CB VAL A 27 4.824 -3.478 5.412 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.372 -4.853 5.009 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.035 -3.339 6.922 1.00 0.00 C ATOM 0 H VAL A 27 3.977 -1.141 5.540 1.00 0.00 H new ATOM 0 HA VAL A 27 6.535 -2.232 5.006 1.00 0.00 H new ATOM 0 HB VAL A 27 3.770 -3.426 5.138 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.852 -5.630 5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.216 -5.008 3.941 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.438 -4.899 5.230 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.553 -4.171 7.435 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.102 -3.346 7.142 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.600 -2.401 7.265 1.00 0.00 H new ATOM 375 N HIS A 28 4.467 -2.197 2.431 1.00 0.00 N ATOM 376 CA HIS A 28 4.457 -2.292 0.970 1.00 0.00 C ATOM 377 C HIS A 28 5.501 -1.354 0.325 1.00 0.00 C ATOM 378 O HIS A 28 6.217 -1.747 -0.596 1.00 0.00 O ATOM 379 CB HIS A 28 3.038 -2.018 0.450 1.00 0.00 C ATOM 380 CG HIS A 28 2.941 -2.089 -1.052 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.701 -3.213 -1.807 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.142 -1.056 -1.924 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.764 -2.875 -3.104 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.060 -1.560 -3.239 1.00 0.00 N ATOM 0 H HIS A 28 3.604 -1.829 2.831 1.00 0.00 H new ATOM 0 HA HIS A 28 4.744 -3.304 0.683 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.350 -2.741 0.888 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.718 -1.031 0.784 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.508 -4.146 -1.443 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.331 -0.028 -1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.601 -3.556 -3.926 1.00 0.00 H new ATOM 392 N LEU A 29 5.646 -0.127 0.836 1.00 0.00 N ATOM 393 CA LEU A 29 6.659 0.838 0.383 1.00 0.00 C ATOM 394 C LEU A 29 8.076 0.453 0.774 1.00 0.00 C ATOM 395 O LEU A 29 9.000 0.782 0.035 1.00 0.00 O ATOM 396 CB LEU A 29 6.407 2.216 0.978 1.00 0.00 C ATOM 397 CG LEU A 29 5.176 2.908 0.406 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.838 4.015 1.396 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.410 3.528 -0.973 1.00 0.00 C ATOM 0 H LEU A 29 5.056 0.231 1.587 1.00 0.00 H new ATOM 0 HA LEU A 29 6.570 0.843 -0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.292 2.122 2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.281 2.844 0.804 1.00 0.00 H new ATOM 0 HG LEU A 29 4.379 2.177 0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.959 4.558 1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.632 3.579 2.373 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.681 4.702 1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.492 4.003 -1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.202 4.274 -0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.703 2.749 -1.677 1.00 0.00 H new ATOM 411 N ARG A 30 8.269 -0.269 1.882 1.00 0.00 N ATOM 412 CA ARG A 30 9.604 -0.742 2.274 1.00 0.00 C ATOM 413 C ARG A 30 10.232 -1.632 1.186 1.00 0.00 C ATOM 414 O ARG A 30 11.456 -1.697 1.075 1.00 0.00 O ATOM 415 CB ARG A 30 9.561 -1.482 3.625 1.00 0.00 C ATOM 416 CG ARG A 30 9.498 -0.532 4.829 1.00 0.00 C ATOM 417 CD ARG A 30 9.334 -1.308 6.143 1.00 0.00 C ATOM 418 NE ARG A 30 9.284 -0.401 7.308 1.00 0.00 N ATOM 419 CZ ARG A 30 10.306 0.095 7.985 1.00 0.00 C ATOM 420 NH1 ARG A 30 11.544 -0.170 7.675 1.00 0.00 N ATOM 421 NH2 ARG A 30 10.101 0.882 9.002 1.00 0.00 N ATOM 0 H ARG A 30 7.522 -0.539 2.522 1.00 0.00 H new ATOM 0 HA ARG A 30 10.236 0.139 2.390 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.693 -2.141 3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.444 -2.115 3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.407 0.068 4.869 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.665 0.160 4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.421 -1.902 6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.163 -2.006 6.260 1.00 0.00 H new ATOM 0 HE ARG A 30 8.355 -0.126 7.627 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.752 -0.780 6.885 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.304 0.233 8.223 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.149 1.119 9.280 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.893 1.262 9.521 1.00 0.00 H new ATOM 435 N LYS A 31 9.402 -2.260 0.339 1.00 0.00 N ATOM 436 CA LYS A 31 9.818 -3.022 -0.854 1.00 0.00 C ATOM 437 C LYS A 31 10.181 -2.116 -2.040 1.00 0.00 C ATOM 438 O LYS A 31 11.026 -2.495 -2.850 1.00 0.00 O ATOM 439 CB LYS A 31 8.719 -4.025 -1.253 1.00 0.00 C ATOM 440 CG LYS A 31 8.353 -5.002 -0.122 1.00 0.00 C ATOM 441 CD LYS A 31 7.238 -5.962 -0.562 1.00 0.00 C ATOM 442 CE LYS A 31 6.778 -6.882 0.580 1.00 0.00 C ATOM 443 NZ LYS A 31 7.810 -7.884 0.958 1.00 0.00 N ATOM 0 H LYS A 31 8.390 -2.253 0.468 1.00 0.00 H new ATOM 0 HA LYS A 31 10.725 -3.566 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.827 -3.476 -1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.052 -4.593 -2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.235 -5.573 0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.030 -4.443 0.756 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.388 -5.386 -0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.592 -6.569 -1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.528 -6.276 1.451 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.867 -7.400 0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.450 -8.479 1.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.031 -8.482 0.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.672 -7.393 1.271 1.00 0.00 H new ATOM 457 N HIS A 32 9.598 -0.915 -2.131 1.00 0.00 N ATOM 458 CA HIS A 32 9.982 0.106 -3.115 1.00 0.00 C ATOM 459 C HIS A 32 11.242 0.903 -2.718 1.00 0.00 C ATOM 460 O HIS A 32 11.993 1.325 -3.599 1.00 0.00 O ATOM 461 CB HIS A 32 8.793 1.049 -3.349 1.00 0.00 C ATOM 462 CG HIS A 32 7.629 0.393 -4.048 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.671 -0.235 -5.270 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.331 0.352 -3.619 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.437 -0.655 -5.575 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.563 -0.315 -4.596 1.00 0.00 N ATOM 0 H HIS A 32 8.838 -0.621 -1.517 1.00 0.00 H new ATOM 0 HA HIS A 32 10.243 -0.413 -4.037 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.456 1.440 -2.389 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.127 1.901 -3.940 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.958 0.760 -2.691 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.174 -1.190 -6.476 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.561 -0.502 -4.571 1.00 0.00 H new