USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 189 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 -1:sc= 0.88 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 1.11 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.66 K(o=0.38,f=-7.5!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.0569 K(o=0.38,f=-5.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.58 USER MOD Single : A 16 ASN : amide:sc= -0.0291 X(o=-0.029,f=-0.029) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00111 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0084 USER MOD Single : A 24 GLN : amide:sc= -3.45! C(o=-3.4!,f=-5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -76:sc= 0.889 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.982 -8.464 -4.016 1.00 0.00 N ATOM 100 CA LYS A 11 -6.656 -7.882 -4.183 1.00 0.00 C ATOM 101 C LYS A 11 -6.229 -7.909 -5.647 1.00 0.00 C ATOM 102 O LYS A 11 -5.160 -8.408 -5.998 1.00 0.00 O ATOM 103 CB LYS A 11 -5.634 -8.636 -3.329 1.00 0.00 C ATOM 104 CG LYS A 11 -5.666 -8.251 -1.860 1.00 0.00 C ATOM 105 CD LYS A 11 -6.632 -9.124 -1.075 1.00 0.00 C ATOM 106 CE LYS A 11 -7.228 -8.373 0.105 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.580 -8.885 0.462 1.00 0.00 N ATOM 0 HA LYS A 11 -6.699 -6.843 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.817 -9.707 -3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.635 -8.449 -3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.666 -8.343 -1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.958 -7.205 -1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.432 -9.465 -1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.112 -10.013 -0.717 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.566 -8.465 0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.293 -7.312 -0.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.952 -8.348 1.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.219 -8.774 -0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.514 -9.891 0.716 1.00 0.00 H new ATOM 121 N PRO A 12 -7.083 -7.359 -6.523 1.00 0.00 N ATOM 122 CA PRO A 12 -6.815 -7.306 -7.963 1.00 0.00 C ATOM 123 C PRO A 12 -5.686 -6.341 -8.307 1.00 0.00 C ATOM 124 O PRO A 12 -5.259 -6.255 -9.459 1.00 0.00 O ATOM 125 CB PRO A 12 -8.139 -6.813 -8.553 1.00 0.00 C ATOM 126 CG PRO A 12 -8.787 -6.055 -7.446 1.00 0.00 C ATOM 127 CD PRO A 12 -8.376 -6.745 -6.175 1.00 0.00 C ATOM 0 HA PRO A 12 -6.492 -8.271 -8.353 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.973 -6.178 -9.423 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.761 -7.646 -8.880 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.466 -5.013 -7.446 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.871 -6.054 -7.556 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.277 -6.040 -5.349 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.107 -7.494 -5.870 1.00 0.00 H new ATOM 135 N TYR A 13 -5.207 -5.616 -7.303 1.00 0.00 N ATOM 136 CA TYR A 13 -4.128 -4.655 -7.500 1.00 0.00 C ATOM 137 C TYR A 13 -2.885 -5.063 -6.716 1.00 0.00 C ATOM 138 O TYR A 13 -2.915 -5.164 -5.490 1.00 0.00 O ATOM 139 CB TYR A 13 -4.578 -3.257 -7.073 1.00 0.00 C ATOM 140 CG TYR A 13 -5.836 -2.787 -7.767 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.092 -3.106 -7.264 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.770 -2.023 -8.926 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.244 -2.679 -7.896 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.917 -1.591 -9.563 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.151 -1.922 -9.045 1.00 0.00 C ATOM 146 OH TYR A 13 -9.296 -1.494 -9.676 1.00 0.00 O ATOM 0 H TYR A 13 -5.549 -5.675 -6.344 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.878 -4.641 -8.561 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.744 -3.251 -5.996 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.775 -2.548 -7.276 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.169 -3.698 -6.364 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.805 -1.763 -9.336 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.212 -2.937 -7.492 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.847 -0.997 -10.462 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.056 -0.971 -10.470 1.00 0.00 H new ATOM 156 N GLY A 14 -1.790 -5.296 -7.434 1.00 0.00 N ATOM 157 CA GLY A 14 -0.550 -5.689 -6.791 1.00 0.00 C ATOM 158 C GLY A 14 0.581 -4.721 -7.071 1.00 0.00 C ATOM 159 O GLY A 14 0.824 -4.353 -8.221 1.00 0.00 O ATOM 0 H GLY A 14 -1.740 -5.219 -8.450 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.708 -5.756 -5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.266 -6.684 -7.134 1.00 0.00 H new ATOM 163 N CYS A 15 1.275 -4.304 -6.017 1.00 0.00 N ATOM 164 CA CYS A 15 2.387 -3.370 -6.153 1.00 0.00 C ATOM 165 C CYS A 15 3.484 -3.955 -7.038 1.00 0.00 C ATOM 166 O CYS A 15 3.960 -5.064 -6.801 1.00 0.00 O ATOM 167 CB CYS A 15 2.957 -3.019 -4.778 1.00 0.00 C ATOM 168 SG CYS A 15 4.052 -1.563 -4.776 1.00 0.00 S ATOM 0 H CYS A 15 1.087 -4.598 -5.059 1.00 0.00 H new ATOM 0 HA CYS A 15 2.011 -2.462 -6.624 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.131 -2.840 -4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.510 -3.877 -4.396 1.00 0.00 H new ATOM 0 HG CYS A 15 4.168 -1.106 -5.987 1.00 0.00 H new ATOM 173 N ASN A 16 3.880 -3.200 -8.058 1.00 0.00 N ATOM 174 CA ASN A 16 4.921 -3.644 -8.978 1.00 0.00 C ATOM 175 C ASN A 16 6.307 -3.330 -8.423 1.00 0.00 C ATOM 176 O ASN A 16 7.309 -3.872 -8.888 1.00 0.00 O ATOM 177 CB ASN A 16 4.742 -2.976 -10.343 1.00 0.00 C ATOM 178 CG ASN A 16 3.285 -2.872 -10.749 1.00 0.00 C ATOM 179 OD1 ASN A 16 2.622 -3.881 -10.990 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.779 -1.646 -10.827 1.00 0.00 N ATOM 0 H ASN A 16 3.496 -2.279 -8.268 1.00 0.00 H new ATOM 0 HA ASN A 16 4.832 -4.724 -9.095 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.181 -1.979 -10.317 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.287 -3.544 -11.097 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.804 -1.513 -11.096 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.365 -0.838 -10.618 1.00 0.00 H new ATOM 187 N GLU A 17 6.355 -2.452 -7.426 1.00 0.00 N ATOM 188 CA GLU A 17 7.618 -2.067 -6.809 1.00 0.00 C ATOM 189 C GLU A 17 8.121 -3.160 -5.871 1.00 0.00 C ATOM 190 O GLU A 17 9.201 -3.717 -6.071 1.00 0.00 O ATOM 191 CB GLU A 17 7.456 -0.754 -6.039 1.00 0.00 C ATOM 192 CG GLU A 17 7.306 0.463 -6.937 1.00 0.00 C ATOM 193 CD GLU A 17 5.860 0.758 -7.283 1.00 0.00 C ATOM 194 OE1 GLU A 17 5.049 -0.191 -7.305 1.00 0.00 O ATOM 195 OE2 GLU A 17 5.539 1.939 -7.533 1.00 0.00 O ATOM 0 H GLU A 17 5.534 -1.995 -7.029 1.00 0.00 H new ATOM 0 HA GLU A 17 8.352 -1.927 -7.602 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.582 -0.827 -5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.321 -0.613 -5.391 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.742 1.331 -6.442 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.870 0.304 -7.856 1.00 0.00 H new ATOM 202 N CYS A 18 7.331 -3.462 -4.846 1.00 0.00 N ATOM 203 CA CYS A 18 7.695 -4.487 -3.876 1.00 0.00 C ATOM 204 C CYS A 18 6.918 -5.776 -4.129 1.00 0.00 C ATOM 205 O CYS A 18 7.493 -6.863 -4.165 1.00 0.00 O ATOM 206 CB CYS A 18 7.429 -3.990 -2.453 1.00 0.00 C ATOM 207 SG CYS A 18 5.694 -3.536 -2.136 1.00 0.00 S ATOM 0 H CYS A 18 6.434 -3.011 -4.666 1.00 0.00 H new ATOM 0 HA CYS A 18 8.759 -4.696 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.725 -4.766 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.061 -3.124 -2.258 1.00 0.00 H new ATOM 0 HG CYS A 18 5.236 -2.845 -3.137 1.00 0.00 H new ATOM 212 N GLY A 19 5.606 -5.645 -4.304 1.00 0.00 N ATOM 213 CA GLY A 19 4.772 -6.806 -4.552 1.00 0.00 C ATOM 214 C GLY A 19 3.507 -6.800 -3.717 1.00 0.00 C ATOM 215 O GLY A 19 2.500 -7.399 -4.096 1.00 0.00 O ATOM 0 H GLY A 19 5.107 -4.756 -4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.506 -6.840 -5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.341 -7.711 -4.338 1.00 0.00 H new ATOM 219 N LYS A 20 3.557 -6.122 -2.576 1.00 0.00 N ATOM 220 CA LYS A 20 2.407 -6.039 -1.683 1.00 0.00 C ATOM 221 C LYS A 20 1.129 -5.759 -2.467 1.00 0.00 C ATOM 222 O LYS A 20 1.101 -4.891 -3.340 1.00 0.00 O ATOM 223 CB LYS A 20 2.625 -4.945 -0.635 1.00 0.00 C ATOM 224 CG LYS A 20 3.505 -5.381 0.524 1.00 0.00 C ATOM 225 CD LYS A 20 3.777 -4.231 1.480 1.00 0.00 C ATOM 226 CE LYS A 20 4.535 -4.699 2.712 1.00 0.00 C ATOM 227 NZ LYS A 20 3.627 -5.307 3.724 1.00 0.00 N ATOM 0 H LYS A 20 4.383 -5.621 -2.247 1.00 0.00 H new ATOM 0 HA LYS A 20 2.301 -7.000 -1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.076 -4.077 -1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.657 -4.627 -0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.022 -6.197 1.062 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.449 -5.768 0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.353 -3.459 0.969 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.833 -3.777 1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.291 -5.427 2.418 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.061 -3.855 3.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.182 -5.613 4.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.921 -4.605 4.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.143 -6.128 3.308 1.00 0.00 H new ATOM 241 N THR A 21 0.070 -6.498 -2.149 1.00 0.00 N ATOM 242 CA THR A 21 -1.211 -6.328 -2.823 1.00 0.00 C ATOM 243 C THR A 21 -2.177 -5.513 -1.971 1.00 0.00 C ATOM 244 O THR A 21 -1.907 -5.235 -0.803 1.00 0.00 O ATOM 245 CB THR A 21 -1.856 -7.688 -3.153 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.827 -8.536 -2.000 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.132 -8.365 -4.306 1.00 0.00 C ATOM 0 H THR A 21 0.075 -7.220 -1.429 1.00 0.00 H new ATOM 0 HA THR A 21 -1.011 -5.794 -3.752 1.00 0.00 H new ATOM 0 HB THR A 21 -2.890 -7.513 -3.448 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.240 -9.398 -2.217 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.605 -9.323 -4.520 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.182 -7.730 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.089 -8.528 -4.035 1.00 0.00 H new ATOM 255 N PHE A 22 -3.304 -5.133 -2.563 1.00 0.00 N ATOM 256 CA PHE A 22 -4.311 -4.349 -1.857 1.00 0.00 C ATOM 257 C PHE A 22 -5.699 -4.592 -2.444 1.00 0.00 C ATOM 258 O PHE A 22 -5.890 -4.535 -3.658 1.00 0.00 O ATOM 259 CB PHE A 22 -3.969 -2.859 -1.928 1.00 0.00 C ATOM 260 CG PHE A 22 -2.627 -2.524 -1.342 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.465 -2.767 -2.056 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.528 -1.965 -0.078 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.229 -2.460 -1.520 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.294 -1.656 0.463 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.143 -1.903 -0.259 1.00 0.00 C ATOM 0 H PHE A 22 -3.543 -5.355 -3.529 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.316 -4.665 -0.814 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.992 -2.538 -2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.738 -2.292 -1.403 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.526 -3.201 -3.043 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.425 -1.769 0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.669 -2.655 -2.087 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.230 -1.222 1.450 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.822 -1.661 0.161 1.00 0.00 H new ATOM 275 N SER A 23 -6.664 -4.863 -1.571 1.00 0.00 N ATOM 276 CA SER A 23 -8.033 -5.120 -2.001 1.00 0.00 C ATOM 277 C SER A 23 -8.481 -4.088 -3.032 1.00 0.00 C ATOM 278 O SER A 23 -9.040 -4.436 -4.071 1.00 0.00 O ATOM 279 CB SER A 23 -8.980 -5.100 -0.800 1.00 0.00 C ATOM 280 OG SER A 23 -8.883 -3.876 -0.094 1.00 0.00 O ATOM 0 H SER A 23 -6.523 -4.910 -0.562 1.00 0.00 H new ATOM 0 HA SER A 23 -8.063 -6.107 -2.462 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.005 -5.247 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.743 -5.928 -0.132 1.00 0.00 H new ATOM 0 HG SER A 23 -9.499 -3.888 0.668 1.00 0.00 H new ATOM 286 N GLN A 24 -8.230 -2.817 -2.736 1.00 0.00 N ATOM 287 CA GLN A 24 -8.608 -1.734 -3.636 1.00 0.00 C ATOM 288 C GLN A 24 -7.403 -0.862 -3.974 1.00 0.00 C ATOM 289 O GLN A 24 -6.554 -0.600 -3.122 1.00 0.00 O ATOM 290 CB GLN A 24 -9.710 -0.880 -3.006 1.00 0.00 C ATOM 291 CG GLN A 24 -9.234 -0.042 -1.831 1.00 0.00 C ATOM 292 CD GLN A 24 -10.132 1.149 -1.561 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.810 1.646 -2.461 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.142 1.614 -0.317 1.00 0.00 N ATOM 0 H GLN A 24 -7.767 -2.512 -1.880 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.984 -2.176 -4.559 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.126 -0.220 -3.767 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.518 -1.532 -2.673 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.188 -0.667 -0.939 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.221 0.309 -2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.564 1.171 0.398 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.728 2.414 -0.076 1.00 0.00 H new ATOM 303 N LYS A 25 -7.335 -0.414 -5.223 1.00 0.00 N ATOM 304 CA LYS A 25 -6.235 0.430 -5.675 1.00 0.00 C ATOM 305 C LYS A 25 -6.156 1.710 -4.849 1.00 0.00 C ATOM 306 O LYS A 25 -5.070 2.155 -4.479 1.00 0.00 O ATOM 307 CB LYS A 25 -6.405 0.775 -7.156 1.00 0.00 C ATOM 308 CG LYS A 25 -7.622 1.637 -7.443 1.00 0.00 C ATOM 309 CD LYS A 25 -8.172 1.379 -8.836 1.00 0.00 C ATOM 310 CE LYS A 25 -8.835 2.620 -9.412 1.00 0.00 C ATOM 311 NZ LYS A 25 -10.176 2.862 -8.811 1.00 0.00 N ATOM 0 H LYS A 25 -8.029 -0.621 -5.941 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.306 -0.125 -5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.512 1.294 -7.504 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.481 -0.149 -7.729 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.395 1.434 -6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.355 2.689 -7.345 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.364 1.058 -9.494 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.894 0.564 -8.798 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.197 3.487 -9.238 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.935 2.510 -10.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.595 3.717 -9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.793 2.046 -8.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.078 2.992 -7.784 1.00 0.00 H new ATOM 325 N SER A 26 -7.314 2.295 -4.562 1.00 0.00 N ATOM 326 CA SER A 26 -7.376 3.525 -3.781 1.00 0.00 C ATOM 327 C SER A 26 -6.317 3.526 -2.683 1.00 0.00 C ATOM 328 O SER A 26 -5.643 4.531 -2.457 1.00 0.00 O ATOM 329 CB SER A 26 -8.766 3.694 -3.165 1.00 0.00 C ATOM 330 OG SER A 26 -8.970 5.025 -2.723 1.00 0.00 O ATOM 0 H SER A 26 -8.222 1.937 -4.858 1.00 0.00 H new ATOM 0 HA SER A 26 -7.180 4.362 -4.452 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.527 3.431 -3.900 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.881 3.007 -2.326 1.00 0.00 H new ATOM 0 HG SER A 26 -9.866 5.107 -2.335 1.00 0.00 H new ATOM 336 N ILE A 27 -6.176 2.392 -2.005 1.00 0.00 N ATOM 337 CA ILE A 27 -5.199 2.260 -0.932 1.00 0.00 C ATOM 338 C ILE A 27 -3.789 2.095 -1.489 1.00 0.00 C ATOM 339 O ILE A 27 -2.838 2.699 -0.992 1.00 0.00 O ATOM 340 CB ILE A 27 -5.522 1.062 -0.020 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.972 1.137 0.463 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.566 1.024 1.163 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.427 -0.100 1.204 1.00 0.00 C ATOM 0 H ILE A 27 -6.726 1.551 -2.180 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.250 3.177 -0.345 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.397 0.144 -0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.085 2.003 1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.624 1.297 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.807 0.172 1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.542 0.929 0.801 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.663 1.945 1.739 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.464 0.024 1.517 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.347 -0.967 0.548 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.799 -0.250 2.082 1.00 0.00 H new ATOM 355 N LEU A 28 -3.661 1.274 -2.526 1.00 0.00 N ATOM 356 CA LEU A 28 -2.367 1.029 -3.154 1.00 0.00 C ATOM 357 C LEU A 28 -1.695 2.342 -3.544 1.00 0.00 C ATOM 358 O LEU A 28 -0.540 2.587 -3.195 1.00 0.00 O ATOM 359 CB LEU A 28 -2.537 0.143 -4.389 1.00 0.00 C ATOM 360 CG LEU A 28 -1.315 0.021 -5.300 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.202 -0.744 -4.602 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.692 -0.658 -6.609 1.00 0.00 C ATOM 0 H LEU A 28 -4.438 0.767 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.731 0.517 -2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.820 -0.856 -4.058 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.368 0.531 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.952 1.024 -5.525 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.659 -0.820 -5.266 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.087 -0.217 -3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.553 -1.744 -4.346 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.810 -0.737 -7.245 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.081 -1.655 -6.403 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.455 -0.069 -7.118 1.00 0.00 H new ATOM 374 N SER A 29 -2.427 3.183 -4.268 1.00 0.00 N ATOM 375 CA SER A 29 -1.901 4.470 -4.707 1.00 0.00 C ATOM 376 C SER A 29 -1.040 5.105 -3.619 1.00 0.00 C ATOM 377 O SER A 29 0.082 5.540 -3.874 1.00 0.00 O ATOM 378 CB SER A 29 -3.046 5.412 -5.082 1.00 0.00 C ATOM 379 OG SER A 29 -3.815 5.758 -3.943 1.00 0.00 O ATOM 0 H SER A 29 -3.385 2.996 -4.563 1.00 0.00 H new ATOM 0 HA SER A 29 -1.278 4.299 -5.585 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.643 6.315 -5.541 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.685 4.935 -5.825 1.00 0.00 H new ATOM 0 HG SER A 29 -4.391 5.004 -3.696 1.00 0.00 H new ATOM 385 N ALA A 30 -1.576 5.155 -2.403 1.00 0.00 N ATOM 386 CA ALA A 30 -0.858 5.735 -1.275 1.00 0.00 C ATOM 387 C ALA A 30 0.389 4.924 -0.943 1.00 0.00 C ATOM 388 O ALA A 30 1.467 5.481 -0.731 1.00 0.00 O ATOM 389 CB ALA A 30 -1.770 5.826 -0.060 1.00 0.00 C ATOM 0 H ALA A 30 -2.505 4.801 -2.175 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.542 6.740 -1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.221 6.261 0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.629 6.454 -0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.114 4.828 0.212 1.00 0.00 H new ATOM 395 N HIS A 31 0.237 3.604 -0.898 1.00 0.00 N ATOM 396 CA HIS A 31 1.352 2.715 -0.592 1.00 0.00 C ATOM 397 C HIS A 31 2.490 2.906 -1.590 1.00 0.00 C ATOM 398 O HIS A 31 3.653 2.659 -1.274 1.00 0.00 O ATOM 399 CB HIS A 31 0.888 1.258 -0.601 1.00 0.00 C ATOM 400 CG HIS A 31 2.015 0.271 -0.616 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.680 -0.128 0.524 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.592 -0.399 -1.640 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.618 -1.000 0.201 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.586 -1.182 -1.107 1.00 0.00 N ATOM 0 H HIS A 31 -0.648 3.126 -1.070 1.00 0.00 H new ATOM 0 HA HIS A 31 1.720 2.964 0.403 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.269 1.077 0.278 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.258 1.091 -1.475 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.321 -0.331 -2.683 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.296 -1.482 0.889 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.200 -1.803 -1.635 1.00 0.00 H new ATOM 412 N GLN A 32 2.144 3.347 -2.796 1.00 0.00 N ATOM 413 CA GLN A 32 3.137 3.569 -3.840 1.00 0.00 C ATOM 414 C GLN A 32 3.846 4.904 -3.642 1.00 0.00 C ATOM 415 O GLN A 32 5.000 5.070 -4.038 1.00 0.00 O ATOM 416 CB GLN A 32 2.475 3.529 -5.219 1.00 0.00 C ATOM 417 CG GLN A 32 2.063 2.133 -5.656 1.00 0.00 C ATOM 418 CD GLN A 32 1.540 2.097 -7.078 1.00 0.00 C ATOM 419 OE1 GLN A 32 0.751 2.951 -7.483 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.978 1.106 -7.846 1.00 0.00 N ATOM 0 H GLN A 32 1.185 3.557 -3.073 1.00 0.00 H new ATOM 0 HA GLN A 32 3.878 2.772 -3.777 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.595 4.172 -5.209 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.164 3.943 -5.956 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.918 1.463 -5.570 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.294 1.757 -4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.632 0.420 -7.469 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.661 1.031 -8.812 1.00 0.00 H new ATOM 429 N ARG A 33 3.149 5.854 -3.027 1.00 0.00 N ATOM 430 CA ARG A 33 3.711 7.175 -2.778 1.00 0.00 C ATOM 431 C ARG A 33 5.094 7.066 -2.141 1.00 0.00 C ATOM 432 O ARG A 33 6.047 7.707 -2.586 1.00 0.00 O ATOM 433 CB ARG A 33 2.783 7.986 -1.872 1.00 0.00 C ATOM 434 CG ARG A 33 1.405 8.223 -2.467 1.00 0.00 C ATOM 435 CD ARG A 33 1.390 9.447 -3.369 1.00 0.00 C ATOM 436 NE ARG A 33 0.367 9.351 -4.406 1.00 0.00 N ATOM 437 CZ ARG A 33 0.412 10.028 -5.548 1.00 0.00 C ATOM 438 NH1 ARG A 33 1.425 10.846 -5.798 1.00 0.00 N ATOM 439 NH2 ARG A 33 -0.558 9.887 -6.443 1.00 0.00 N ATOM 0 H ARG A 33 2.193 5.733 -2.692 1.00 0.00 H new ATOM 0 HA ARG A 33 3.810 7.686 -3.736 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.674 7.467 -0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.248 8.949 -1.659 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.098 7.346 -3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.679 8.352 -1.665 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.213 10.338 -2.767 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.368 9.566 -3.835 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.426 8.730 -4.245 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.172 10.957 -5.113 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.457 11.365 -6.676 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.339 9.258 -6.254 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.523 10.407 -7.320 1.00 0.00 H new ATOM 453 N THR A 34 5.196 6.251 -1.096 1.00 0.00 N ATOM 454 CA THR A 34 6.460 6.059 -0.397 1.00 0.00 C ATOM 455 C THR A 34 7.496 5.404 -1.304 1.00 0.00 C ATOM 456 O THR A 34 8.698 5.615 -1.143 1.00 0.00 O ATOM 457 CB THR A 34 6.278 5.194 0.865 1.00 0.00 C ATOM 458 OG1 THR A 34 7.492 5.175 1.624 1.00 0.00 O ATOM 459 CG2 THR A 34 5.884 3.773 0.494 1.00 0.00 C ATOM 0 H THR A 34 4.418 5.713 -0.715 1.00 0.00 H new ATOM 0 HA THR A 34 6.812 7.048 -0.103 1.00 0.00 H new ATOM 0 HB THR A 34 5.480 5.630 1.466 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.368 4.625 2.425 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.761 3.181 1.401 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.945 3.788 -0.059 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.663 3.330 -0.126 1.00 0.00 H new ATOM 467 N HIS A 35 7.022 4.608 -2.257 1.00 0.00 N ATOM 468 CA HIS A 35 7.909 3.922 -3.191 1.00 0.00 C ATOM 469 C HIS A 35 8.527 4.909 -4.176 1.00 0.00 C ATOM 470 O HIS A 35 8.119 4.984 -5.336 1.00 0.00 O ATOM 471 CB HIS A 35 7.144 2.837 -3.950 1.00 0.00 C ATOM 472 CG HIS A 35 6.969 1.571 -3.170 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.028 0.845 -2.665 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.850 0.901 -2.807 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.568 -0.216 -2.028 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.249 -0.205 -2.098 1.00 0.00 N ATOM 0 H HIS A 35 6.030 4.422 -2.403 1.00 0.00 H new ATOM 0 HA HIS A 35 8.711 3.457 -2.618 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.163 3.222 -4.227 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.672 2.613 -4.877 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.833 1.184 -3.033 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.168 -0.966 -1.534 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.628 -0.904 -1.691 1.00 0.00 H new