USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 174:sc= -1.22 USER MOD Set 1.2: A 18 CYS SG : rot -114:sc= -0.0918 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.71 K(o=-7.8,f=-9.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.76! K(o=-7.8!,f=-6.9) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.277 K(o=-0.28,f=-1.6) USER MOD Set 2.2: A 16 LYS NZ :NH3+ -133:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0196 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.609 USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= -0.159 (180deg=-0.195) USER MOD Single : A 32 GLN : amide:sc= -1.01 X(o=-1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.666 -7.887 4.426 1.00 0.00 N ATOM 103 CA LYS A 11 -6.029 -6.491 4.211 1.00 0.00 C ATOM 104 C LYS A 11 -6.522 -6.270 2.785 1.00 0.00 C ATOM 105 O LYS A 11 -6.034 -6.880 1.833 1.00 0.00 O ATOM 106 CB LYS A 11 -4.830 -5.582 4.494 1.00 0.00 C ATOM 107 CG LYS A 11 -4.647 -5.257 5.966 1.00 0.00 C ATOM 108 CD LYS A 11 -3.200 -4.926 6.289 1.00 0.00 C ATOM 109 CE LYS A 11 -3.090 -4.069 7.540 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.690 -4.001 8.045 1.00 0.00 N ATOM 0 HA LYS A 11 -6.837 -6.242 4.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.925 -6.062 4.121 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.950 -4.652 3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.283 -4.413 6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.971 -6.105 6.570 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.637 -5.849 6.428 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.749 -4.402 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.447 -3.062 7.323 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.737 -4.476 8.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.657 -3.408 8.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.357 -4.959 8.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.077 -3.589 7.313 1.00 0.00 H new ATOM 124 N PRO A 12 -7.511 -5.378 2.631 1.00 0.00 N ATOM 125 CA PRO A 12 -8.090 -5.055 1.324 1.00 0.00 C ATOM 126 C PRO A 12 -7.121 -4.281 0.436 1.00 0.00 C ATOM 127 O PRO A 12 -6.994 -4.565 -0.755 1.00 0.00 O ATOM 128 CB PRO A 12 -9.301 -4.188 1.676 1.00 0.00 C ATOM 129 CG PRO A 12 -8.965 -3.587 2.997 1.00 0.00 C ATOM 130 CD PRO A 12 -8.140 -4.614 3.722 1.00 0.00 C ATOM 0 HA PRO A 12 -8.341 -5.952 0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.470 -3.419 0.922 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.212 -4.784 1.732 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.410 -2.657 2.873 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.868 -3.346 3.557 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.395 -4.148 4.368 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.757 -5.251 4.355 1.00 0.00 H new ATOM 138 N TYR A 13 -6.440 -3.303 1.023 1.00 0.00 N ATOM 139 CA TYR A 13 -5.484 -2.487 0.284 1.00 0.00 C ATOM 140 C TYR A 13 -4.093 -3.113 0.318 1.00 0.00 C ATOM 141 O TYR A 13 -3.624 -3.554 1.366 1.00 0.00 O ATOM 142 CB TYR A 13 -5.433 -1.073 0.865 1.00 0.00 C ATOM 143 CG TYR A 13 -6.798 -0.459 1.084 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.427 0.261 0.076 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.457 -0.598 2.299 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.673 0.824 0.272 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.704 -0.040 2.503 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.308 0.671 1.487 1.00 0.00 C ATOM 149 OH TYR A 13 -10.550 1.229 1.685 1.00 0.00 O ATOM 0 H TYR A 13 -6.532 -3.056 2.008 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.814 -2.435 -0.753 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.899 -1.098 1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.860 -0.434 0.194 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.933 0.383 -0.877 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.986 -1.152 3.098 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.148 1.381 -0.522 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.203 -0.160 3.453 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.858 1.028 2.593 1.00 0.00 H new ATOM 159 N ASN A 14 -3.439 -3.147 -0.838 1.00 0.00 N ATOM 160 CA ASN A 14 -2.101 -3.718 -0.943 1.00 0.00 C ATOM 161 C ASN A 14 -1.258 -2.948 -1.954 1.00 0.00 C ATOM 162 O ASN A 14 -1.654 -2.776 -3.107 1.00 0.00 O ATOM 163 CB ASN A 14 -2.183 -5.191 -1.348 1.00 0.00 C ATOM 164 CG ASN A 14 -2.710 -5.375 -2.758 1.00 0.00 C ATOM 165 OD1 ASN A 14 -3.787 -4.884 -3.099 1.00 0.00 O ATOM 166 ND2 ASN A 14 -1.952 -6.084 -3.586 1.00 0.00 N ATOM 0 H ASN A 14 -3.814 -2.786 -1.715 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.624 -3.642 0.034 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.193 -5.642 -1.271 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.830 -5.722 -0.649 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.255 -6.240 -4.547 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.067 -6.472 -3.261 1.00 0.00 H new ATOM 173 N CYS A 15 -0.092 -2.485 -1.514 1.00 0.00 N ATOM 174 CA CYS A 15 0.808 -1.733 -2.380 1.00 0.00 C ATOM 175 C CYS A 15 1.431 -2.640 -3.437 1.00 0.00 C ATOM 176 O CYS A 15 1.813 -3.775 -3.150 1.00 0.00 O ATOM 177 CB CYS A 15 1.908 -1.068 -1.550 1.00 0.00 C ATOM 178 SG CYS A 15 3.033 -0.011 -2.518 1.00 0.00 S ATOM 0 H CYS A 15 0.251 -2.618 -0.563 1.00 0.00 H new ATOM 0 HA CYS A 15 0.226 -0.962 -2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.445 -0.467 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.492 -1.843 -1.053 1.00 0.00 H new ATOM 0 HG CYS A 15 3.845 0.609 -1.714 1.00 0.00 H new ATOM 183 N LYS A 16 1.530 -2.132 -4.660 1.00 0.00 N ATOM 184 CA LYS A 16 2.108 -2.894 -5.761 1.00 0.00 C ATOM 185 C LYS A 16 3.580 -2.544 -5.952 1.00 0.00 C ATOM 186 O LYS A 16 4.369 -3.369 -6.412 1.00 0.00 O ATOM 187 CB LYS A 16 1.337 -2.623 -7.055 1.00 0.00 C ATOM 188 CG LYS A 16 -0.109 -3.086 -7.010 1.00 0.00 C ATOM 189 CD LYS A 16 -0.214 -4.598 -7.122 1.00 0.00 C ATOM 190 CE LYS A 16 -1.572 -5.023 -7.658 1.00 0.00 C ATOM 191 NZ LYS A 16 -2.655 -4.814 -6.657 1.00 0.00 N ATOM 0 H LYS A 16 1.217 -1.195 -4.914 1.00 0.00 H new ATOM 0 HA LYS A 16 2.034 -3.953 -5.515 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.361 -1.554 -7.265 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.844 -3.122 -7.881 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.569 -2.756 -6.078 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.667 -2.620 -7.823 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.571 -4.971 -7.780 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.050 -5.049 -6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.799 -4.457 -8.562 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.537 -6.075 -7.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.248 -5.666 -6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.234 -4.627 -5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.239 -4.002 -6.942 1.00 0.00 H new ATOM 205 N GLU A 17 3.944 -1.316 -5.593 1.00 0.00 N ATOM 206 CA GLU A 17 5.322 -0.859 -5.724 1.00 0.00 C ATOM 207 C GLU A 17 6.283 -1.821 -5.030 1.00 0.00 C ATOM 208 O GLU A 17 7.151 -2.417 -5.668 1.00 0.00 O ATOM 209 CB GLU A 17 5.475 0.545 -5.136 1.00 0.00 C ATOM 210 CG GLU A 17 5.002 1.650 -6.066 1.00 0.00 C ATOM 211 CD GLU A 17 4.476 2.858 -5.317 1.00 0.00 C ATOM 212 OE1 GLU A 17 3.635 2.675 -4.412 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.906 3.987 -5.634 1.00 0.00 O ATOM 0 H GLU A 17 3.304 -0.621 -5.210 1.00 0.00 H new ATOM 0 HA GLU A 17 5.569 -0.829 -6.785 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.914 0.602 -4.203 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.523 0.714 -4.889 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.827 1.957 -6.709 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.219 1.261 -6.717 1.00 0.00 H new ATOM 220 N CYS A 18 6.121 -1.966 -3.720 1.00 0.00 N ATOM 221 CA CYS A 18 6.973 -2.853 -2.937 1.00 0.00 C ATOM 222 C CYS A 18 6.275 -4.184 -2.673 1.00 0.00 C ATOM 223 O CYS A 18 6.886 -5.247 -2.769 1.00 0.00 O ATOM 224 CB CYS A 18 7.352 -2.191 -1.611 1.00 0.00 C ATOM 225 SG CYS A 18 5.926 -1.653 -0.614 1.00 0.00 S ATOM 0 H CYS A 18 5.407 -1.480 -3.177 1.00 0.00 H new ATOM 0 HA CYS A 18 7.879 -3.046 -3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.948 -2.891 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.985 -1.327 -1.816 1.00 0.00 H new ATOM 0 HG CYS A 18 5.918 -0.356 -0.533 1.00 0.00 H new ATOM 230 N GLY A 19 4.990 -4.116 -2.339 1.00 0.00 N ATOM 231 CA GLY A 19 4.229 -5.322 -2.067 1.00 0.00 C ATOM 232 C GLY A 19 3.800 -5.420 -0.616 1.00 0.00 C ATOM 233 O GLY A 19 3.872 -6.490 -0.011 1.00 0.00 O ATOM 0 H GLY A 19 4.462 -3.248 -2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.346 -5.343 -2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.830 -6.194 -2.325 1.00 0.00 H new ATOM 237 N LYS A 20 3.352 -4.302 -0.056 1.00 0.00 N ATOM 238 CA LYS A 20 2.909 -4.265 1.333 1.00 0.00 C ATOM 239 C LYS A 20 1.387 -4.324 1.420 1.00 0.00 C ATOM 240 O LYS A 20 0.703 -4.459 0.406 1.00 0.00 O ATOM 241 CB LYS A 20 3.421 -2.997 2.019 1.00 0.00 C ATOM 242 CG LYS A 20 4.801 -3.154 2.635 1.00 0.00 C ATOM 243 CD LYS A 20 5.036 -2.140 3.742 1.00 0.00 C ATOM 244 CE LYS A 20 6.454 -2.225 4.284 1.00 0.00 C ATOM 245 NZ LYS A 20 6.621 -1.426 5.530 1.00 0.00 N ATOM 0 H LYS A 20 3.286 -3.408 -0.543 1.00 0.00 H new ATOM 0 HA LYS A 20 3.319 -5.137 1.843 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.447 -2.186 1.292 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.716 -2.705 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.909 -4.162 3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.561 -3.034 1.863 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.850 -1.135 3.362 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.325 -2.311 4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.704 -3.267 4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.154 -1.869 3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.601 -1.510 5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.407 -0.427 5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.972 -1.782 6.260 1.00 0.00 H new ATOM 259 N SER A 21 0.864 -4.220 2.637 1.00 0.00 N ATOM 260 CA SER A 21 -0.577 -4.264 2.857 1.00 0.00 C ATOM 261 C SER A 21 -1.030 -3.093 3.724 1.00 0.00 C ATOM 262 O SER A 21 -0.220 -2.450 4.391 1.00 0.00 O ATOM 263 CB SER A 21 -0.973 -5.586 3.518 1.00 0.00 C ATOM 264 OG SER A 21 -0.704 -6.684 2.663 1.00 0.00 O ATOM 0 H SER A 21 1.417 -4.105 3.486 1.00 0.00 H new ATOM 0 HA SER A 21 -1.070 -4.188 1.888 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.426 -5.707 4.453 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.034 -5.568 3.769 1.00 0.00 H new ATOM 0 HG SER A 21 -0.964 -7.517 3.109 1.00 0.00 H new ATOM 270 N PHE A 22 -2.331 -2.823 3.708 1.00 0.00 N ATOM 271 CA PHE A 22 -2.894 -1.729 4.491 1.00 0.00 C ATOM 272 C PHE A 22 -4.376 -1.964 4.766 1.00 0.00 C ATOM 273 O PHE A 22 -5.116 -2.419 3.894 1.00 0.00 O ATOM 274 CB PHE A 22 -2.704 -0.399 3.759 1.00 0.00 C ATOM 275 CG PHE A 22 -1.274 -0.108 3.406 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.678 -0.716 2.313 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.524 0.775 4.167 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.638 -0.451 1.986 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.793 1.045 3.845 1.00 0.00 C ATOM 280 CZ PHE A 22 1.374 0.432 2.753 1.00 0.00 C ATOM 0 H PHE A 22 -3.015 -3.346 3.162 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.367 -1.689 5.444 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.301 -0.407 2.847 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.087 0.408 4.383 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.249 -1.406 1.709 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.974 1.258 5.022 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.091 -0.933 1.132 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.366 1.734 4.447 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.402 0.642 2.498 1.00 0.00 H new ATOM 290 N ARG A 23 -4.802 -1.650 5.986 1.00 0.00 N ATOM 291 CA ARG A 23 -6.195 -1.828 6.378 1.00 0.00 C ATOM 292 C ARG A 23 -7.081 -0.766 5.734 1.00 0.00 C ATOM 293 O ARG A 23 -8.147 -1.073 5.200 1.00 0.00 O ATOM 294 CB ARG A 23 -6.331 -1.767 7.900 1.00 0.00 C ATOM 295 CG ARG A 23 -7.666 -2.278 8.414 1.00 0.00 C ATOM 296 CD ARG A 23 -8.695 -1.161 8.501 1.00 0.00 C ATOM 297 NE ARG A 23 -9.967 -1.630 9.044 1.00 0.00 N ATOM 298 CZ ARG A 23 -10.893 -2.246 8.319 1.00 0.00 C ATOM 299 NH1 ARG A 23 -10.689 -2.468 7.027 1.00 0.00 N ATOM 300 NH2 ARG A 23 -12.026 -2.643 8.885 1.00 0.00 N ATOM 0 H ARG A 23 -4.202 -1.271 6.719 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.521 -2.808 6.030 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.530 -2.352 8.351 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.196 -0.736 8.227 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.035 -3.063 7.754 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.530 -2.727 9.398 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.307 -0.359 9.128 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.858 -0.740 7.509 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.154 -1.476 10.035 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.819 -2.165 6.589 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.402 -2.941 6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.186 -2.475 9.878 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.737 -3.116 8.327 1.00 0.00 H new ATOM 314 N TRP A 24 -6.633 0.483 5.788 1.00 0.00 N ATOM 315 CA TRP A 24 -7.386 1.591 5.211 1.00 0.00 C ATOM 316 C TRP A 24 -6.689 2.133 3.968 1.00 0.00 C ATOM 317 O TRP A 24 -5.477 1.987 3.811 1.00 0.00 O ATOM 318 CB TRP A 24 -7.560 2.708 6.242 1.00 0.00 C ATOM 319 CG TRP A 24 -8.428 2.317 7.399 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.050 2.211 8.708 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.819 1.979 7.353 1.00 0.00 C ATOM 322 NE1 TRP A 24 -9.122 1.827 9.477 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.219 1.679 8.669 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.765 1.903 6.327 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.524 1.309 8.984 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.059 1.534 6.641 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.429 1.242 7.960 1.00 0.00 C ATOM 0 H TRP A 24 -5.752 0.754 6.225 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.368 1.219 4.921 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.580 3.004 6.616 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.991 3.581 5.752 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.055 2.401 9.083 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.104 1.676 10.486 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.490 2.129 5.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -11.811 1.083 10.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.798 1.470 5.856 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.449 0.958 8.173 1.00 0.00 H new ATOM 338 N ALA A 25 -7.462 2.761 3.088 1.00 0.00 N ATOM 339 CA ALA A 25 -6.917 3.327 1.860 1.00 0.00 C ATOM 340 C ALA A 25 -5.860 4.383 2.164 1.00 0.00 C ATOM 341 O ALA A 25 -4.705 4.254 1.757 1.00 0.00 O ATOM 342 CB ALA A 25 -8.032 3.922 1.013 1.00 0.00 C ATOM 0 H ALA A 25 -8.467 2.891 3.203 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.439 2.523 1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.611 4.341 0.099 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.750 3.143 0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.535 4.709 1.575 1.00 0.00 H new ATOM 348 N SER A 26 -6.262 5.427 2.881 1.00 0.00 N ATOM 349 CA SER A 26 -5.350 6.508 3.236 1.00 0.00 C ATOM 350 C SER A 26 -4.019 5.954 3.736 1.00 0.00 C ATOM 351 O SER A 26 -2.952 6.440 3.361 1.00 0.00 O ATOM 352 CB SER A 26 -5.977 7.402 4.308 1.00 0.00 C ATOM 353 OG SER A 26 -6.234 6.672 5.495 1.00 0.00 O ATOM 0 H SER A 26 -7.214 5.547 3.228 1.00 0.00 H new ATOM 0 HA SER A 26 -5.164 7.101 2.341 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.309 8.235 4.527 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.907 7.829 3.932 1.00 0.00 H new ATOM 0 HG SER A 26 -6.633 7.266 6.165 1.00 0.00 H new ATOM 359 N CYS A 27 -4.092 4.933 4.583 1.00 0.00 N ATOM 360 CA CYS A 27 -2.893 4.312 5.136 1.00 0.00 C ATOM 361 C CYS A 27 -1.922 3.923 4.026 1.00 0.00 C ATOM 362 O CYS A 27 -0.711 4.114 4.151 1.00 0.00 O ATOM 363 CB CYS A 27 -3.266 3.079 5.959 1.00 0.00 C ATOM 364 SG CYS A 27 -4.059 3.459 7.540 1.00 0.00 S ATOM 0 H CYS A 27 -4.968 4.518 4.902 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.403 5.038 5.785 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.935 2.451 5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.365 2.495 6.148 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.339 2.352 8.162 1.00 0.00 H new ATOM 370 N LEU A 28 -2.459 3.375 2.942 1.00 0.00 N ATOM 371 CA LEU A 28 -1.640 2.956 1.810 1.00 0.00 C ATOM 372 C LEU A 28 -1.152 4.164 1.015 1.00 0.00 C ATOM 373 O LEU A 28 0.028 4.261 0.675 1.00 0.00 O ATOM 374 CB LEU A 28 -2.434 2.019 0.899 1.00 0.00 C ATOM 375 CG LEU A 28 -1.983 1.960 -0.561 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.513 1.582 -0.651 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.838 0.975 -1.344 1.00 0.00 C ATOM 0 H LEU A 28 -3.459 3.210 2.823 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.772 2.424 2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.384 1.013 1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.481 2.322 0.923 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.110 2.949 -1.000 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.210 1.545 -1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.087 2.325 -0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.360 0.604 -0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.503 0.946 -2.381 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.744 -0.018 -0.904 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.881 1.290 -1.309 1.00 0.00 H new ATOM 389 N LEU A 29 -2.066 5.083 0.725 1.00 0.00 N ATOM 390 CA LEU A 29 -1.729 6.286 -0.028 1.00 0.00 C ATOM 391 C LEU A 29 -0.569 7.030 0.626 1.00 0.00 C ATOM 392 O LEU A 29 0.346 7.496 -0.053 1.00 0.00 O ATOM 393 CB LEU A 29 -2.947 7.205 -0.130 1.00 0.00 C ATOM 394 CG LEU A 29 -2.659 8.662 -0.496 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.210 8.770 -1.944 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.888 9.526 -0.250 1.00 0.00 C ATOM 0 H LEU A 29 -3.046 5.018 1.000 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.424 5.985 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.628 6.792 -0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.471 7.188 0.826 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.852 9.024 0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.010 9.814 -2.186 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.303 8.184 -2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.995 8.390 -2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.665 10.559 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.715 9.164 -0.861 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.165 9.474 0.803 1.00 0.00 H new ATOM 408 N LYS A 30 -0.613 7.137 1.949 1.00 0.00 N ATOM 409 CA LYS A 30 0.436 7.821 2.697 1.00 0.00 C ATOM 410 C LYS A 30 1.777 7.118 2.522 1.00 0.00 C ATOM 411 O LYS A 30 2.818 7.765 2.397 1.00 0.00 O ATOM 412 CB LYS A 30 0.072 7.886 4.182 1.00 0.00 C ATOM 413 CG LYS A 30 0.694 9.065 4.910 1.00 0.00 C ATOM 414 CD LYS A 30 0.952 8.744 6.373 1.00 0.00 C ATOM 415 CE LYS A 30 2.083 9.589 6.938 1.00 0.00 C ATOM 416 NZ LYS A 30 3.415 8.971 6.689 1.00 0.00 N ATOM 0 H LYS A 30 -1.364 6.759 2.526 1.00 0.00 H new ATOM 0 HA LYS A 30 0.524 8.834 2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.012 7.941 4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.390 6.962 4.666 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.631 9.339 4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.033 9.929 4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.044 8.917 6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.199 7.687 6.477 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.054 10.582 6.489 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.938 9.720 8.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.161 9.594 7.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.465 8.049 7.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.551 8.838 5.666 1.00 0.00 H new ATOM 430 N HIS A 31 1.746 5.789 2.511 1.00 0.00 N ATOM 431 CA HIS A 31 2.961 4.997 2.348 1.00 0.00 C ATOM 432 C HIS A 31 3.607 5.267 0.993 1.00 0.00 C ATOM 433 O HIS A 31 4.829 5.375 0.888 1.00 0.00 O ATOM 434 CB HIS A 31 2.646 3.508 2.489 1.00 0.00 C ATOM 435 CG HIS A 31 3.616 2.620 1.771 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.865 2.313 2.267 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.513 1.971 0.588 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.490 1.515 1.419 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.690 1.292 0.392 1.00 0.00 N ATOM 0 H HIS A 31 0.894 5.238 2.613 1.00 0.00 H new ATOM 0 HA HIS A 31 3.663 5.288 3.129 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.640 3.245 3.547 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.642 3.320 2.108 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.247 2.649 3.151 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.663 1.985 -0.078 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.485 1.114 1.544 1.00 0.00 H new ATOM 447 N GLN A 32 2.779 5.372 -0.042 1.00 0.00 N ATOM 448 CA GLN A 32 3.271 5.628 -1.390 1.00 0.00 C ATOM 449 C GLN A 32 4.370 6.685 -1.378 1.00 0.00 C ATOM 450 O GLN A 32 5.240 6.701 -2.250 1.00 0.00 O ATOM 451 CB GLN A 32 2.125 6.077 -2.298 1.00 0.00 C ATOM 452 CG GLN A 32 1.162 4.958 -2.660 1.00 0.00 C ATOM 453 CD GLN A 32 -0.138 5.474 -3.247 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.190 6.575 -3.797 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.196 4.681 -3.131 1.00 0.00 N ATOM 0 H GLN A 32 1.765 5.284 0.028 1.00 0.00 H new ATOM 0 HA GLN A 32 3.690 4.700 -1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.572 6.875 -1.803 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.541 6.497 -3.214 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.640 4.290 -3.377 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.945 4.368 -1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.107 3.777 -2.668 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.098 4.976 -3.505 1.00 0.00 H new ATOM 464 N ARG A 33 4.325 7.567 -0.385 1.00 0.00 N ATOM 465 CA ARG A 33 5.316 8.629 -0.260 1.00 0.00 C ATOM 466 C ARG A 33 6.728 8.079 -0.439 1.00 0.00 C ATOM 467 O ARG A 33 7.524 8.620 -1.206 1.00 0.00 O ATOM 468 CB ARG A 33 5.192 9.313 1.103 1.00 0.00 C ATOM 469 CG ARG A 33 4.042 10.303 1.185 1.00 0.00 C ATOM 470 CD ARG A 33 3.828 10.792 2.609 1.00 0.00 C ATOM 471 NE ARG A 33 4.788 11.827 2.982 1.00 0.00 N ATOM 472 CZ ARG A 33 5.135 12.089 4.237 1.00 0.00 C ATOM 473 NH1 ARG A 33 4.604 11.395 5.234 1.00 0.00 N ATOM 474 NH2 ARG A 33 6.016 13.047 4.497 1.00 0.00 N ATOM 0 H ARG A 33 3.613 7.567 0.345 1.00 0.00 H new ATOM 0 HA ARG A 33 5.128 9.362 -1.045 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.060 8.551 1.872 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.124 9.832 1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.245 11.153 0.534 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.129 9.833 0.820 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.816 11.183 2.710 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.915 9.952 3.298 1.00 0.00 H new ATOM 0 HE ARG A 33 5.215 12.379 2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.927 10.658 5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.872 11.598 6.197 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.427 13.583 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.282 13.247 5.461 1.00 0.00 H new ATOM 488 N VAL A 34 7.032 7.000 0.276 1.00 0.00 N ATOM 489 CA VAL A 34 8.347 6.376 0.196 1.00 0.00 C ATOM 490 C VAL A 34 8.761 6.149 -1.253 1.00 0.00 C ATOM 491 O VAL A 34 9.939 6.252 -1.598 1.00 0.00 O ATOM 492 CB VAL A 34 8.376 5.029 0.944 1.00 0.00 C ATOM 493 CG1 VAL A 34 7.836 5.191 2.357 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.585 3.979 0.179 1.00 0.00 C ATOM 0 H VAL A 34 6.385 6.540 0.917 1.00 0.00 H new ATOM 0 HA VAL A 34 9.051 7.061 0.669 1.00 0.00 H new ATOM 0 HB VAL A 34 9.411 4.693 1.013 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.864 4.230 2.870 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.449 5.910 2.900 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.808 5.549 2.315 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.616 3.034 0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.550 4.306 0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.022 3.844 -0.811 1.00 0.00 H new ATOM 504 N HIS A 35 7.784 5.839 -2.100 1.00 0.00 N ATOM 505 CA HIS A 35 8.046 5.598 -3.515 1.00 0.00 C ATOM 506 C HIS A 35 8.071 6.909 -4.294 1.00 0.00 C ATOM 507 O HIS A 35 8.767 7.031 -5.301 1.00 0.00 O ATOM 508 CB HIS A 35 6.987 4.663 -4.099 1.00 0.00 C ATOM 509 CG HIS A 35 6.937 3.323 -3.433 1.00 0.00 C ATOM 510 ND1 HIS A 35 8.010 2.457 -3.402 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.935 2.702 -2.767 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.669 1.361 -2.748 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.415 1.484 -2.352 1.00 0.00 N ATOM 0 H HIS A 35 6.804 5.749 -1.831 1.00 0.00 H new ATOM 0 HA HIS A 35 9.024 5.126 -3.603 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.009 5.138 -4.015 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.184 4.524 -5.162 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.924 2.635 -3.819 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.943 3.092 -2.594 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.307 0.509 -2.568 1.00 0.00 H new