USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 120:sc= 1.22 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.4 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.46 K(o=-9.6,f=-12) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -6.91! C(o=-9.6!,f=-9.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.951 F(o=-3.9!,f=-0.95) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.583 USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= -0.0207 (180deg=-0.464) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0605 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.019 -0.301 -5.341 1.00 0.00 N ATOM 82 CA LYS A 9 -10.371 0.938 -4.926 1.00 0.00 C ATOM 83 C LYS A 9 -9.781 1.672 -6.127 1.00 0.00 C ATOM 84 O LYS A 9 -8.846 1.200 -6.774 1.00 0.00 O ATOM 85 CB LYS A 9 -9.272 0.646 -3.903 1.00 0.00 C ATOM 86 CG LYS A 9 -9.786 0.511 -2.480 1.00 0.00 C ATOM 87 CD LYS A 9 -8.867 -0.355 -1.635 1.00 0.00 C ATOM 88 CE LYS A 9 -9.407 -0.529 -0.223 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.328 -1.694 -0.122 1.00 0.00 N ATOM 0 HA LYS A 9 -11.125 1.577 -4.466 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.760 -0.274 -4.184 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.532 1.446 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.873 1.499 -2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.786 0.077 -2.493 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.752 -1.332 -2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.876 0.097 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.576 -0.662 0.470 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.933 0.377 0.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.674 -1.779 0.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.134 -1.556 -0.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.820 -2.562 -0.386 1.00 0.00 H new ATOM 103 N PRO A 10 -10.337 2.853 -6.432 1.00 0.00 N ATOM 104 CA PRO A 10 -9.880 3.677 -7.554 1.00 0.00 C ATOM 105 C PRO A 10 -8.501 4.279 -7.308 1.00 0.00 C ATOM 106 O PRO A 10 -8.002 5.064 -8.115 1.00 0.00 O ATOM 107 CB PRO A 10 -10.938 4.781 -7.638 1.00 0.00 C ATOM 108 CG PRO A 10 -11.501 4.872 -6.262 1.00 0.00 C ATOM 109 CD PRO A 10 -11.455 3.477 -5.703 1.00 0.00 C ATOM 0 HA PRO A 10 -9.777 3.096 -8.470 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.498 5.728 -7.949 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.711 4.534 -8.366 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.919 5.558 -5.647 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.523 5.251 -6.283 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.281 3.481 -4.627 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.391 2.945 -5.872 1.00 0.00 H new ATOM 117 N TYR A 11 -7.890 3.907 -6.189 1.00 0.00 N ATOM 118 CA TYR A 11 -6.568 4.412 -5.835 1.00 0.00 C ATOM 119 C TYR A 11 -5.634 3.270 -5.447 1.00 0.00 C ATOM 120 O TYR A 11 -5.811 2.635 -4.407 1.00 0.00 O ATOM 121 CB TYR A 11 -6.673 5.414 -4.684 1.00 0.00 C ATOM 122 CG TYR A 11 -7.600 6.573 -4.973 1.00 0.00 C ATOM 123 CD1 TYR A 11 -8.969 6.464 -4.758 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.107 7.777 -5.459 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.819 7.520 -5.021 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.950 8.839 -5.724 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.305 8.706 -5.503 1.00 0.00 C ATOM 128 OH TYR A 11 -10.148 9.761 -5.765 1.00 0.00 O ATOM 0 H TYR A 11 -8.289 3.257 -5.511 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.153 4.915 -6.709 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.022 4.894 -3.792 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.679 5.802 -4.459 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.375 5.538 -4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.047 7.885 -5.633 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.881 7.418 -4.850 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.550 9.768 -6.102 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.627 10.521 -6.097 1.00 0.00 H new ATOM 138 N SER A 12 -4.640 3.014 -6.290 1.00 0.00 N ATOM 139 CA SER A 12 -3.679 1.947 -6.039 1.00 0.00 C ATOM 140 C SER A 12 -2.249 2.456 -6.192 1.00 0.00 C ATOM 141 O SER A 12 -2.003 3.461 -6.859 1.00 0.00 O ATOM 142 CB SER A 12 -3.921 0.777 -6.995 1.00 0.00 C ATOM 143 OG SER A 12 -3.937 1.216 -8.342 1.00 0.00 O ATOM 0 H SER A 12 -4.479 3.532 -7.154 1.00 0.00 H new ATOM 0 HA SER A 12 -3.816 1.603 -5.014 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.141 0.027 -6.863 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.869 0.296 -6.754 1.00 0.00 H new ATOM 0 HG SER A 12 -4.091 0.450 -8.934 1.00 0.00 H new ATOM 149 N CYS A 13 -1.308 1.754 -5.569 1.00 0.00 N ATOM 150 CA CYS A 13 0.099 2.133 -5.634 1.00 0.00 C ATOM 151 C CYS A 13 0.771 1.521 -6.860 1.00 0.00 C ATOM 152 O CYS A 13 0.482 0.387 -7.237 1.00 0.00 O ATOM 153 CB CYS A 13 0.827 1.689 -4.364 1.00 0.00 C ATOM 154 SG CYS A 13 2.583 2.172 -4.307 1.00 0.00 S ATOM 0 H CYS A 13 -1.494 0.919 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 13 0.154 3.219 -5.716 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.317 2.112 -3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.756 0.605 -4.278 1.00 0.00 H new ATOM 0 HG CYS A 13 2.790 2.934 -3.274 1.00 0.00 H new ATOM 159 N ASN A 14 1.669 2.282 -7.477 1.00 0.00 N ATOM 160 CA ASN A 14 2.383 1.815 -8.660 1.00 0.00 C ATOM 161 C ASN A 14 3.837 1.495 -8.327 1.00 0.00 C ATOM 162 O ASN A 14 4.546 0.885 -9.127 1.00 0.00 O ATOM 163 CB ASN A 14 2.321 2.870 -9.767 1.00 0.00 C ATOM 164 CG ASN A 14 1.057 3.705 -9.700 1.00 0.00 C ATOM 165 OD1 ASN A 14 -0.016 3.114 -9.187 1.00 0.00 O flip ATOM 166 ND2 ASN A 14 1.046 4.867 -10.106 1.00 0.00 N flip ATOM 0 H ASN A 14 1.920 3.224 -7.178 1.00 0.00 H new ATOM 0 HA ASN A 14 1.900 0.902 -9.009 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.190 3.524 -9.691 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.377 2.378 -10.738 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.895 5.280 -10.493 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.188 5.417 -10.056 1.00 0.00 H new ATOM 173 N GLU A 15 4.272 1.910 -7.142 1.00 0.00 N ATOM 174 CA GLU A 15 5.642 1.668 -6.704 1.00 0.00 C ATOM 175 C GLU A 15 5.778 0.278 -6.089 1.00 0.00 C ATOM 176 O GLU A 15 6.416 -0.607 -6.662 1.00 0.00 O ATOM 177 CB GLU A 15 6.073 2.730 -5.691 1.00 0.00 C ATOM 178 CG GLU A 15 5.533 4.117 -5.996 1.00 0.00 C ATOM 179 CD GLU A 15 6.481 4.938 -6.848 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.624 5.174 -6.403 1.00 0.00 O ATOM 181 OE2 GLU A 15 6.080 5.345 -7.959 1.00 0.00 O ATOM 0 H GLU A 15 3.696 2.415 -6.468 1.00 0.00 H new ATOM 0 HA GLU A 15 6.291 1.726 -7.578 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.739 2.430 -4.698 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.162 2.772 -5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.576 4.025 -6.510 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.344 4.643 -5.060 1.00 0.00 H new ATOM 188 N CYS A 16 5.175 0.093 -4.920 1.00 0.00 N ATOM 189 CA CYS A 16 5.229 -1.188 -4.225 1.00 0.00 C ATOM 190 C CYS A 16 3.971 -2.007 -4.497 1.00 0.00 C ATOM 191 O CYS A 16 3.941 -3.215 -4.265 1.00 0.00 O ATOM 192 CB CYS A 16 5.393 -0.969 -2.720 1.00 0.00 C ATOM 193 SG CYS A 16 3.835 -0.609 -1.847 1.00 0.00 S ATOM 0 H CYS A 16 4.643 0.814 -4.433 1.00 0.00 H new ATOM 0 HA CYS A 16 6.090 -1.741 -4.600 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.846 -1.858 -2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.087 -0.145 -2.557 1.00 0.00 H new ATOM 0 HG CYS A 16 4.076 -0.440 -0.581 1.00 0.00 H new ATOM 198 N GLY A 17 2.932 -1.340 -4.991 1.00 0.00 N ATOM 199 CA GLY A 17 1.685 -2.022 -5.287 1.00 0.00 C ATOM 200 C GLY A 17 0.762 -2.089 -4.086 1.00 0.00 C ATOM 201 O GLY A 17 1.108 -2.672 -3.059 1.00 0.00 O ATOM 0 H GLY A 17 2.931 -0.340 -5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.178 -1.507 -6.103 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.900 -3.033 -5.633 1.00 0.00 H new ATOM 205 N LYS A 18 -0.416 -1.489 -4.214 1.00 0.00 N ATOM 206 CA LYS A 18 -1.393 -1.481 -3.131 1.00 0.00 C ATOM 207 C LYS A 18 -2.698 -0.832 -3.581 1.00 0.00 C ATOM 208 O LYS A 18 -2.789 -0.298 -4.686 1.00 0.00 O ATOM 209 CB LYS A 18 -0.833 -0.738 -1.917 1.00 0.00 C ATOM 210 CG LYS A 18 -1.666 -0.914 -0.659 1.00 0.00 C ATOM 211 CD LYS A 18 -0.805 -0.858 0.592 1.00 0.00 C ATOM 212 CE LYS A 18 -1.531 -1.442 1.795 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.516 -2.931 1.782 1.00 0.00 N ATOM 0 H LYS A 18 -0.718 -1.001 -5.057 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.599 -2.515 -2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.181 -1.088 -1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.764 0.324 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.427 -0.135 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.190 -1.869 -0.699 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.121 -1.407 0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.529 0.176 0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.063 -1.082 2.711 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.562 -1.089 1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.020 -3.291 2.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.985 -3.275 0.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.532 -3.268 1.800 1.00 0.00 H new ATOM 227 N ALA A 19 -3.706 -0.881 -2.716 1.00 0.00 N ATOM 228 CA ALA A 19 -5.005 -0.295 -3.023 1.00 0.00 C ATOM 229 C ALA A 19 -5.453 0.657 -1.919 1.00 0.00 C ATOM 230 O ALA A 19 -5.004 0.554 -0.777 1.00 0.00 O ATOM 231 CB ALA A 19 -6.042 -1.388 -3.232 1.00 0.00 C ATOM 0 H ALA A 19 -3.648 -1.320 -1.797 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.907 0.279 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.007 -0.935 -3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.736 -2.027 -4.060 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.128 -1.986 -2.325 1.00 0.00 H new ATOM 237 N PHE A 20 -6.339 1.584 -2.266 1.00 0.00 N ATOM 238 CA PHE A 20 -6.846 2.555 -1.304 1.00 0.00 C ATOM 239 C PHE A 20 -8.187 3.123 -1.759 1.00 0.00 C ATOM 240 O PHE A 20 -8.387 3.404 -2.942 1.00 0.00 O ATOM 241 CB PHE A 20 -5.838 3.690 -1.113 1.00 0.00 C ATOM 242 CG PHE A 20 -4.527 3.236 -0.536 1.00 0.00 C ATOM 243 CD1 PHE A 20 -3.500 2.812 -1.365 1.00 0.00 C ATOM 244 CD2 PHE A 20 -4.322 3.232 0.834 1.00 0.00 C ATOM 245 CE1 PHE A 20 -2.293 2.394 -0.837 1.00 0.00 C ATOM 246 CE2 PHE A 20 -3.117 2.816 1.367 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.101 2.395 0.531 1.00 0.00 C ATOM 0 H PHE A 20 -6.721 1.683 -3.207 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.992 2.043 -0.353 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.656 4.169 -2.075 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.273 4.445 -0.458 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.645 2.808 -2.435 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.113 3.558 1.493 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.500 2.067 -1.494 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.969 2.820 2.437 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.159 2.068 0.946 1.00 0.00 H new ATOM 257 N THR A 21 -9.105 3.290 -0.812 1.00 0.00 N ATOM 258 CA THR A 21 -10.428 3.822 -1.115 1.00 0.00 C ATOM 259 C THR A 21 -10.369 5.321 -1.385 1.00 0.00 C ATOM 260 O THR A 21 -11.061 5.831 -2.266 1.00 0.00 O ATOM 261 CB THR A 21 -11.417 3.558 0.036 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.271 2.214 0.509 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.850 3.788 -0.418 1.00 0.00 C ATOM 0 H THR A 21 -8.956 3.064 0.172 1.00 0.00 H new ATOM 0 HA THR A 21 -10.778 3.308 -2.010 1.00 0.00 H new ATOM 0 HB THR A 21 -11.193 4.254 0.845 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.902 2.055 1.242 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.530 3.595 0.412 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.965 4.820 -0.750 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.083 3.114 -1.242 1.00 0.00 H new ATOM 271 N PHE A 22 -9.537 6.023 -0.622 1.00 0.00 N ATOM 272 CA PHE A 22 -9.388 7.465 -0.779 1.00 0.00 C ATOM 273 C PHE A 22 -7.975 7.819 -1.236 1.00 0.00 C ATOM 274 O PHE A 22 -7.019 7.098 -0.952 1.00 0.00 O ATOM 275 CB PHE A 22 -9.703 8.178 0.537 1.00 0.00 C ATOM 276 CG PHE A 22 -11.166 8.463 0.729 1.00 0.00 C ATOM 277 CD1 PHE A 22 -11.814 9.393 -0.067 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.892 7.800 1.705 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.160 9.657 0.106 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.237 8.060 1.883 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.872 8.990 1.084 1.00 0.00 C ATOM 0 H PHE A 22 -8.956 5.616 0.111 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.092 7.797 -1.542 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.348 7.566 1.366 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.150 9.117 0.574 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.261 9.918 -0.832 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.401 7.072 2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.654 10.383 -0.522 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.792 7.536 2.647 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.923 9.196 1.223 1.00 0.00 H new ATOM 291 N LYS A 23 -7.853 8.934 -1.948 1.00 0.00 N ATOM 292 CA LYS A 23 -6.559 9.386 -2.445 1.00 0.00 C ATOM 293 C LYS A 23 -5.597 9.656 -1.293 1.00 0.00 C ATOM 294 O LYS A 23 -4.519 9.065 -1.220 1.00 0.00 O ATOM 295 CB LYS A 23 -6.728 10.651 -3.290 1.00 0.00 C ATOM 296 CG LYS A 23 -5.425 11.173 -3.871 1.00 0.00 C ATOM 297 CD LYS A 23 -5.648 11.876 -5.199 1.00 0.00 C ATOM 298 CE LYS A 23 -6.432 13.167 -5.021 1.00 0.00 C ATOM 299 NZ LYS A 23 -7.898 12.952 -5.175 1.00 0.00 N ATOM 0 H LYS A 23 -8.635 9.541 -2.194 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.140 8.594 -3.066 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.422 10.444 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.180 11.430 -2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.962 11.864 -3.166 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.730 10.345 -4.009 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.686 12.094 -5.662 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.185 11.213 -5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.228 13.583 -4.034 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.094 13.901 -5.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.348 13.837 -5.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.068 12.211 -5.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.303 12.658 -4.264 1.00 0.00 H new ATOM 313 N SER A 24 -5.994 10.551 -0.394 1.00 0.00 N ATOM 314 CA SER A 24 -5.166 10.901 0.754 1.00 0.00 C ATOM 315 C SER A 24 -4.448 9.671 1.301 1.00 0.00 C ATOM 316 O SER A 24 -3.233 9.686 1.499 1.00 0.00 O ATOM 317 CB SER A 24 -6.021 11.536 1.852 1.00 0.00 C ATOM 318 OG SER A 24 -7.085 10.679 2.230 1.00 0.00 O ATOM 0 H SER A 24 -6.884 11.047 -0.439 1.00 0.00 H new ATOM 0 HA SER A 24 -4.417 11.621 0.424 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.400 11.754 2.721 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.423 12.486 1.501 1.00 0.00 H new ATOM 0 HG SER A 24 -7.615 11.107 2.934 1.00 0.00 H new ATOM 324 N GLN A 25 -5.209 8.608 1.542 1.00 0.00 N ATOM 325 CA GLN A 25 -4.646 7.369 2.067 1.00 0.00 C ATOM 326 C GLN A 25 -3.499 6.878 1.190 1.00 0.00 C ATOM 327 O GLN A 25 -2.491 6.376 1.690 1.00 0.00 O ATOM 328 CB GLN A 25 -5.728 6.293 2.162 1.00 0.00 C ATOM 329 CG GLN A 25 -6.891 6.677 3.062 1.00 0.00 C ATOM 330 CD GLN A 25 -7.832 5.518 3.327 1.00 0.00 C ATOM 331 OE1 GLN A 25 -7.822 4.519 2.608 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.653 5.647 4.363 1.00 0.00 N ATOM 0 H GLN A 25 -6.216 8.580 1.382 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.256 7.571 3.065 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.108 6.082 1.162 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.280 5.371 2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.504 7.050 4.010 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.447 7.494 2.602 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.627 6.493 4.932 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.310 4.900 4.589 1.00 0.00 H new ATOM 341 N LEU A 26 -3.658 7.026 -0.121 1.00 0.00 N ATOM 342 CA LEU A 26 -2.636 6.597 -1.069 1.00 0.00 C ATOM 343 C LEU A 26 -1.432 7.534 -1.033 1.00 0.00 C ATOM 344 O LEU A 26 -0.288 7.095 -1.154 1.00 0.00 O ATOM 345 CB LEU A 26 -3.214 6.545 -2.484 1.00 0.00 C ATOM 346 CG LEU A 26 -2.225 6.213 -3.602 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.626 4.831 -3.390 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.906 6.298 -4.960 1.00 0.00 C ATOM 0 H LEU A 26 -4.485 7.440 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.305 5.599 -0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.013 5.804 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.670 7.510 -2.704 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.418 6.945 -3.577 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.925 4.611 -4.195 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.102 4.804 -2.435 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.422 4.086 -3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.187 6.059 -5.743 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.733 5.589 -4.997 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.287 7.308 -5.113 1.00 0.00 H new ATOM 360 N ILE A 27 -1.699 8.824 -0.864 1.00 0.00 N ATOM 361 CA ILE A 27 -0.637 9.822 -0.809 1.00 0.00 C ATOM 362 C ILE A 27 0.315 9.547 0.349 1.00 0.00 C ATOM 363 O ILE A 27 1.533 9.661 0.207 1.00 0.00 O ATOM 364 CB ILE A 27 -1.209 11.244 -0.662 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.392 11.443 -1.612 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.127 12.280 -0.931 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.102 11.020 -3.035 1.00 0.00 C ATOM 0 H ILE A 27 -2.640 9.203 -0.763 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.090 9.754 -1.750 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.563 11.373 0.361 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.246 10.876 -1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.680 12.494 -1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.546 13.280 -0.823 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.687 12.149 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.254 12.153 -1.944 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.985 11.189 -3.652 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.269 11.604 -3.426 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.843 9.961 -3.054 1.00 0.00 H new ATOM 379 N VAL A 28 -0.247 9.182 1.497 1.00 0.00 N ATOM 380 CA VAL A 28 0.552 8.887 2.680 1.00 0.00 C ATOM 381 C VAL A 28 1.376 7.619 2.485 1.00 0.00 C ATOM 382 O VAL A 28 2.554 7.570 2.842 1.00 0.00 O ATOM 383 CB VAL A 28 -0.333 8.724 3.930 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.524 8.513 5.169 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.243 9.931 4.099 1.00 0.00 C ATOM 0 H VAL A 28 -1.253 9.084 1.633 1.00 0.00 H new ATOM 0 HA VAL A 28 1.223 9.734 2.827 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.959 7.842 3.798 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.119 8.400 6.042 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.128 7.614 5.045 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.178 9.373 5.310 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.861 9.799 4.987 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.637 10.831 4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.883 10.029 3.222 1.00 0.00 H new ATOM 395 N HIS A 29 0.749 6.594 1.917 1.00 0.00 N ATOM 396 CA HIS A 29 1.425 5.325 1.673 1.00 0.00 C ATOM 397 C HIS A 29 2.452 5.463 0.553 1.00 0.00 C ATOM 398 O HIS A 29 3.431 4.718 0.499 1.00 0.00 O ATOM 399 CB HIS A 29 0.407 4.241 1.317 1.00 0.00 C ATOM 400 CG HIS A 29 0.973 3.142 0.471 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.474 1.970 0.997 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.114 3.041 -0.871 1.00 0.00 C ATOM 403 CE1 HIS A 29 1.900 1.196 0.015 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.693 1.823 -1.129 1.00 0.00 N ATOM 0 H HIS A 29 -0.226 6.617 1.617 1.00 0.00 H new ATOM 0 HA HIS A 29 1.946 5.038 2.586 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.009 3.812 2.237 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.430 4.699 0.790 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.825 3.781 -1.603 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.342 0.217 0.128 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.926 1.461 -2.054 1.00 0.00 H new ATOM 412 N LYS A 30 2.222 6.419 -0.340 1.00 0.00 N ATOM 413 CA LYS A 30 3.126 6.656 -1.459 1.00 0.00 C ATOM 414 C LYS A 30 4.402 7.349 -0.990 1.00 0.00 C ATOM 415 O LYS A 30 5.482 7.113 -1.530 1.00 0.00 O ATOM 416 CB LYS A 30 2.436 7.504 -2.529 1.00 0.00 C ATOM 417 CG LYS A 30 1.603 6.692 -3.506 1.00 0.00 C ATOM 418 CD LYS A 30 1.368 7.449 -4.802 1.00 0.00 C ATOM 419 CE LYS A 30 0.614 6.601 -5.814 1.00 0.00 C ATOM 420 NZ LYS A 30 0.072 7.422 -6.932 1.00 0.00 N ATOM 0 H LYS A 30 1.416 7.043 -0.311 1.00 0.00 H new ATOM 0 HA LYS A 30 3.394 5.690 -1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.795 8.238 -2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.192 8.060 -3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.108 5.750 -3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.645 6.444 -3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.804 8.359 -4.596 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.325 7.756 -5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.279 5.836 -6.215 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.204 6.082 -5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.435 6.807 -7.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.583 8.136 -6.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.855 7.898 -7.425 1.00 0.00 H new ATOM 434 N GLY A 31 4.269 8.204 0.019 1.00 0.00 N ATOM 435 CA GLY A 31 5.419 8.917 0.544 1.00 0.00 C ATOM 436 C GLY A 31 6.546 7.985 0.942 1.00 0.00 C ATOM 437 O GLY A 31 7.719 8.355 0.879 1.00 0.00 O ATOM 0 H GLY A 31 3.385 8.416 0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.781 9.620 -0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.114 9.504 1.410 1.00 0.00 H new ATOM 441 N VAL A 32 6.191 6.773 1.355 1.00 0.00 N ATOM 442 CA VAL A 32 7.182 5.785 1.766 1.00 0.00 C ATOM 443 C VAL A 32 8.157 5.480 0.634 1.00 0.00 C ATOM 444 O VAL A 32 9.300 5.089 0.873 1.00 0.00 O ATOM 445 CB VAL A 32 6.513 4.474 2.219 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.353 4.764 3.160 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.046 3.670 1.015 1.00 0.00 C ATOM 0 H VAL A 32 5.225 6.451 1.414 1.00 0.00 H new ATOM 0 HA VAL A 32 7.728 6.215 2.606 1.00 0.00 H new ATOM 0 HB VAL A 32 7.249 3.879 2.760 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.892 3.826 3.470 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.721 5.295 4.038 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.614 5.379 2.647 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.576 2.747 1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.326 4.256 0.444 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.901 3.431 0.383 1.00 0.00 H new ATOM 457 N HIS A 33 7.697 5.662 -0.600 1.00 0.00 N ATOM 458 CA HIS A 33 8.529 5.407 -1.771 1.00 0.00 C ATOM 459 C HIS A 33 9.141 6.703 -2.295 1.00 0.00 C ATOM 460 O HIS A 33 10.353 6.796 -2.490 1.00 0.00 O ATOM 461 CB HIS A 33 7.707 4.736 -2.871 1.00 0.00 C ATOM 462 CG HIS A 33 6.714 3.741 -2.354 1.00 0.00 C ATOM 463 ND1 HIS A 33 7.079 2.570 -1.724 1.00 0.00 N ATOM 464 CD2 HIS A 33 5.360 3.749 -2.375 1.00 0.00 C ATOM 465 CE1 HIS A 33 5.993 1.900 -1.381 1.00 0.00 C ATOM 466 NE2 HIS A 33 4.937 2.594 -1.764 1.00 0.00 N ATOM 0 H HIS A 33 6.754 5.985 -0.815 1.00 0.00 H new ATOM 0 HA HIS A 33 9.337 4.739 -1.473 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.179 5.503 -3.438 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.383 4.236 -3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.730 4.520 -2.794 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.973 0.947 -0.874 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.965 2.317 -1.628 1.00 0.00 H new