USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 -157:sc= -0.85 USER MOD Set 1.2: A 15 CYS SG : rot -94:sc= -2.96! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.835 K(o=-7.3,f=-13!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -2.7 K(o=-7.3,f=-15!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0895 K(o=-0.089,f=-1.3) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.535 K(o=-0.54,f=-0.021) USER MOD Single : A 26 ASN : amide:sc= -0.527 K(o=-0.53,f=-1.7!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.489 -8.522 -6.517 1.00 0.00 N ATOM 89 CA PRO A 9 -8.306 -8.317 -7.957 1.00 0.00 C ATOM 90 C PRO A 9 -7.124 -7.405 -8.267 1.00 0.00 C ATOM 91 O PRO A 9 -6.288 -7.722 -9.114 1.00 0.00 O ATOM 92 CB PRO A 9 -9.618 -7.659 -8.391 1.00 0.00 C ATOM 93 CG PRO A 9 -10.133 -6.993 -7.162 1.00 0.00 C ATOM 94 CD PRO A 9 -9.703 -7.859 -6.010 1.00 0.00 C ATOM 0 HA PRO A 9 -8.089 -9.250 -8.477 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.453 -6.939 -9.192 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.326 -8.398 -8.767 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.728 -5.986 -7.065 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.218 -6.898 -7.195 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.495 -7.268 -5.118 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.473 -8.582 -5.741 1.00 0.00 H new ATOM 102 N TYR A 10 -7.060 -6.272 -7.577 1.00 0.00 N ATOM 103 CA TYR A 10 -5.981 -5.313 -7.781 1.00 0.00 C ATOM 104 C TYR A 10 -4.680 -5.818 -7.166 1.00 0.00 C ATOM 105 O TYR A 10 -4.667 -6.347 -6.054 1.00 0.00 O ATOM 106 CB TYR A 10 -6.353 -3.959 -7.173 1.00 0.00 C ATOM 107 CG TYR A 10 -7.643 -3.386 -7.714 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.863 -3.691 -7.123 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.642 -2.539 -8.815 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.045 -3.170 -7.615 1.00 0.00 C ATOM 111 CE2 TYR A 10 -8.819 -2.012 -9.313 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.017 -2.331 -8.709 1.00 0.00 C ATOM 113 OH TYR A 10 -11.192 -1.809 -9.201 1.00 0.00 O ATOM 0 H TYR A 10 -7.743 -5.995 -6.871 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.832 -5.194 -8.854 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.439 -4.067 -6.092 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.545 -3.252 -7.360 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.888 -4.346 -6.265 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.705 -2.288 -9.290 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.985 -3.419 -7.145 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.800 -1.355 -10.170 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.998 -1.237 -9.973 1.00 0.00 H new ATOM 123 N LYS A 11 -3.584 -5.652 -7.899 1.00 0.00 N ATOM 124 CA LYS A 11 -2.275 -6.089 -7.429 1.00 0.00 C ATOM 125 C LYS A 11 -1.237 -4.985 -7.605 1.00 0.00 C ATOM 126 O LYS A 11 -1.334 -4.168 -8.522 1.00 0.00 O ATOM 127 CB LYS A 11 -1.832 -7.345 -8.183 1.00 0.00 C ATOM 128 CG LYS A 11 -2.274 -8.639 -7.521 1.00 0.00 C ATOM 129 CD LYS A 11 -3.768 -8.866 -7.682 1.00 0.00 C ATOM 130 CE LYS A 11 -4.109 -10.348 -7.689 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.832 -10.987 -6.373 1.00 0.00 N ATOM 0 H LYS A 11 -3.577 -5.217 -8.822 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.357 -6.320 -6.367 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.232 -7.310 -9.197 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.745 -7.343 -8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.729 -9.476 -7.957 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.021 -8.611 -6.461 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.302 -8.373 -6.870 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.109 -8.409 -8.611 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.162 -10.477 -7.941 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.531 -10.850 -8.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.077 -11.997 -6.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.823 -10.886 -6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.402 -10.525 -5.636 1.00 0.00 H new ATOM 145 N CYS A 12 -0.243 -4.967 -6.724 1.00 0.00 N ATOM 146 CA CYS A 12 0.814 -3.964 -6.782 1.00 0.00 C ATOM 147 C CYS A 12 1.930 -4.405 -7.725 1.00 0.00 C ATOM 148 O CYS A 12 2.519 -5.475 -7.572 1.00 0.00 O ATOM 149 CB CYS A 12 1.382 -3.709 -5.385 1.00 0.00 C ATOM 150 SG CYS A 12 2.538 -2.304 -5.297 1.00 0.00 S ATOM 0 H CYS A 12 -0.147 -5.636 -5.960 1.00 0.00 H new ATOM 0 HA CYS A 12 0.383 -3.039 -7.165 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.557 -3.530 -4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.894 -4.609 -5.043 1.00 0.00 H new ATOM 0 HG CYS A 12 3.315 -2.445 -4.264 1.00 0.00 H new ATOM 155 N PRO A 13 2.229 -3.561 -8.723 1.00 0.00 N ATOM 156 CA PRO A 13 3.276 -3.841 -9.710 1.00 0.00 C ATOM 157 C PRO A 13 4.674 -3.775 -9.105 1.00 0.00 C ATOM 158 O PRO A 13 5.659 -4.121 -9.758 1.00 0.00 O ATOM 159 CB PRO A 13 3.090 -2.732 -10.749 1.00 0.00 C ATOM 160 CG PRO A 13 2.442 -1.618 -10.002 1.00 0.00 C ATOM 161 CD PRO A 13 1.567 -2.268 -8.966 1.00 0.00 C ATOM 0 HA PRO A 13 3.191 -4.847 -10.121 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.045 -2.422 -11.172 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.468 -3.067 -11.579 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.188 -0.975 -9.535 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.854 -0.990 -10.671 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.508 -1.670 -8.057 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.547 -2.400 -9.327 1.00 0.00 H new ATOM 169 N GLN A 14 4.753 -3.331 -7.855 1.00 0.00 N ATOM 170 CA GLN A 14 6.032 -3.221 -7.163 1.00 0.00 C ATOM 171 C GLN A 14 6.237 -4.391 -6.207 1.00 0.00 C ATOM 172 O GLN A 14 7.183 -5.166 -6.350 1.00 0.00 O ATOM 173 CB GLN A 14 6.108 -1.900 -6.396 1.00 0.00 C ATOM 174 CG GLN A 14 5.899 -0.675 -7.271 1.00 0.00 C ATOM 175 CD GLN A 14 7.195 -0.148 -7.856 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.246 -0.777 -7.734 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.126 1.014 -8.496 1.00 0.00 N ATOM 0 H GLN A 14 3.947 -3.042 -7.301 1.00 0.00 H new ATOM 0 HA GLN A 14 6.824 -3.245 -7.911 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.357 -1.904 -5.606 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.081 -1.827 -5.910 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.214 -0.925 -8.081 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.424 0.110 -6.683 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.233 1.501 -8.573 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.966 1.419 -8.910 1.00 0.00 H new ATOM 186 N CYS A 15 5.343 -4.514 -5.231 1.00 0.00 N ATOM 187 CA CYS A 15 5.425 -5.589 -4.250 1.00 0.00 C ATOM 188 C CYS A 15 4.220 -6.518 -4.359 1.00 0.00 C ATOM 189 O CYS A 15 3.385 -6.367 -5.251 1.00 0.00 O ATOM 190 CB CYS A 15 5.512 -5.011 -2.835 1.00 0.00 C ATOM 191 SG CYS A 15 3.936 -4.348 -2.206 1.00 0.00 S ATOM 0 H CYS A 15 4.553 -3.882 -5.099 1.00 0.00 H new ATOM 0 HA CYS A 15 6.326 -6.167 -4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.863 -5.789 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.259 -4.217 -2.823 1.00 0.00 H new ATOM 0 HG CYS A 15 3.875 -3.072 -2.448 1.00 0.00 H new ATOM 196 N SER A 16 4.136 -7.479 -3.444 1.00 0.00 N ATOM 197 CA SER A 16 3.035 -8.435 -3.439 1.00 0.00 C ATOM 198 C SER A 16 1.822 -7.863 -2.711 1.00 0.00 C ATOM 199 O SER A 16 1.072 -8.594 -2.063 1.00 0.00 O ATOM 200 CB SER A 16 3.471 -9.744 -2.777 1.00 0.00 C ATOM 201 OG SER A 16 2.726 -10.841 -3.277 1.00 0.00 O ATOM 0 H SER A 16 4.817 -7.616 -2.697 1.00 0.00 H new ATOM 0 HA SER A 16 2.755 -8.635 -4.473 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.533 -9.910 -2.956 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.338 -9.671 -1.698 1.00 0.00 H new ATOM 0 HG SER A 16 3.024 -11.666 -2.840 1.00 0.00 H new ATOM 207 N TYR A 17 1.637 -6.553 -2.823 1.00 0.00 N ATOM 208 CA TYR A 17 0.517 -5.881 -2.174 1.00 0.00 C ATOM 209 C TYR A 17 -0.702 -5.845 -3.091 1.00 0.00 C ATOM 210 O TYR A 17 -0.625 -5.380 -4.227 1.00 0.00 O ATOM 211 CB TYR A 17 0.911 -4.458 -1.775 1.00 0.00 C ATOM 212 CG TYR A 17 -0.250 -3.625 -1.279 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.215 -3.151 -2.159 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.380 -3.311 0.068 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.277 -2.389 -1.711 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.439 -2.551 0.525 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.385 -2.092 -0.368 1.00 0.00 C ATOM 218 OH TYR A 17 -3.440 -1.333 0.083 1.00 0.00 O ATOM 0 H TYR A 17 2.248 -5.935 -3.357 1.00 0.00 H new ATOM 0 HA TYR A 17 0.258 -6.444 -1.277 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.672 -4.506 -0.996 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.364 -3.961 -2.633 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.134 -3.382 -3.211 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.360 -3.667 0.770 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.018 -2.028 -2.408 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.526 -2.317 1.576 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.368 -1.217 1.053 1.00 0.00 H new ATOM 228 N ALA A 18 -1.828 -6.340 -2.587 1.00 0.00 N ATOM 229 CA ALA A 18 -3.065 -6.362 -3.357 1.00 0.00 C ATOM 230 C ALA A 18 -4.257 -5.961 -2.495 1.00 0.00 C ATOM 231 O ALA A 18 -4.354 -6.354 -1.332 1.00 0.00 O ATOM 232 CB ALA A 18 -3.287 -7.742 -3.959 1.00 0.00 C ATOM 0 H ALA A 18 -1.909 -6.731 -1.648 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.974 -5.635 -4.164 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.215 -7.744 -4.532 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.454 -7.990 -4.617 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.352 -8.481 -3.161 1.00 0.00 H new ATOM 238 N SER A 19 -5.161 -5.176 -3.071 1.00 0.00 N ATOM 239 CA SER A 19 -6.345 -4.718 -2.353 1.00 0.00 C ATOM 240 C SER A 19 -7.592 -4.852 -3.221 1.00 0.00 C ATOM 241 O SER A 19 -7.501 -5.049 -4.432 1.00 0.00 O ATOM 242 CB SER A 19 -6.169 -3.263 -1.914 1.00 0.00 C ATOM 243 OG SER A 19 -7.008 -2.958 -0.813 1.00 0.00 O ATOM 0 H SER A 19 -5.097 -4.844 -4.033 1.00 0.00 H new ATOM 0 HA SER A 19 -6.470 -5.344 -1.470 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.128 -3.085 -1.643 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.400 -2.598 -2.746 1.00 0.00 H new ATOM 0 HG SER A 19 -6.876 -2.023 -0.550 1.00 0.00 H new ATOM 249 N ALA A 20 -8.758 -4.743 -2.592 1.00 0.00 N ATOM 250 CA ALA A 20 -10.024 -4.849 -3.305 1.00 0.00 C ATOM 251 C ALA A 20 -10.424 -3.511 -3.917 1.00 0.00 C ATOM 252 O ALA A 20 -11.173 -3.463 -4.893 1.00 0.00 O ATOM 253 CB ALA A 20 -11.115 -5.352 -2.371 1.00 0.00 C ATOM 0 H ALA A 20 -8.851 -4.581 -1.589 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.896 -5.566 -4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.056 -5.426 -2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.840 -6.334 -1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.232 -4.656 -1.540 1.00 0.00 H new ATOM 259 N ILE A 21 -9.921 -2.426 -3.336 1.00 0.00 N ATOM 260 CA ILE A 21 -10.227 -1.088 -3.825 1.00 0.00 C ATOM 261 C ILE A 21 -9.034 -0.486 -4.562 1.00 0.00 C ATOM 262 O ILE A 21 -7.920 -0.452 -4.039 1.00 0.00 O ATOM 263 CB ILE A 21 -10.632 -0.147 -2.675 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.847 -0.708 -1.933 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.928 1.246 -3.210 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.011 -0.153 -0.535 1.00 0.00 C ATOM 0 H ILE A 21 -9.300 -2.448 -2.527 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.065 -1.188 -4.514 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.801 -0.076 -1.973 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.746 -0.491 -2.509 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.759 -1.793 -1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.213 1.900 -2.385 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.039 1.645 -3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.745 1.193 -3.930 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.892 -0.595 -0.069 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.128 -0.393 0.058 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.131 0.929 -0.585 1.00 0.00 H new ATOM 278 N LYS A 22 -9.276 -0.012 -5.779 1.00 0.00 N ATOM 279 CA LYS A 22 -8.224 0.592 -6.588 1.00 0.00 C ATOM 280 C LYS A 22 -7.601 1.784 -5.869 1.00 0.00 C ATOM 281 O LYS A 22 -6.386 1.841 -5.681 1.00 0.00 O ATOM 282 CB LYS A 22 -8.785 1.035 -7.942 1.00 0.00 C ATOM 283 CG LYS A 22 -7.769 1.752 -8.815 1.00 0.00 C ATOM 284 CD LYS A 22 -6.846 0.771 -9.517 1.00 0.00 C ATOM 285 CE LYS A 22 -5.639 1.475 -10.119 1.00 0.00 C ATOM 286 NZ LYS A 22 -4.716 0.517 -10.788 1.00 0.00 N ATOM 0 H LYS A 22 -10.192 -0.034 -6.227 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.449 -0.157 -6.750 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.157 0.160 -8.475 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.637 1.693 -7.775 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.289 2.358 -9.557 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.179 2.434 -8.203 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.511 0.014 -8.808 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.395 0.252 -10.302 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.975 2.220 -10.840 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.102 2.010 -9.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.906 1.035 -11.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.375 -0.179 -10.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.221 0.025 -11.552 1.00 0.00 H new ATOM 300 N ALA A 23 -8.441 2.733 -5.468 1.00 0.00 N ATOM 301 CA ALA A 23 -7.972 3.921 -4.767 1.00 0.00 C ATOM 302 C ALA A 23 -6.935 3.561 -3.709 1.00 0.00 C ATOM 303 O ALA A 23 -5.903 4.220 -3.587 1.00 0.00 O ATOM 304 CB ALA A 23 -9.144 4.656 -4.132 1.00 0.00 C ATOM 0 H ALA A 23 -9.450 2.702 -5.617 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.496 4.578 -5.495 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.779 5.542 -3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.849 4.956 -4.908 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.644 3.998 -3.422 1.00 0.00 H new ATOM 310 N ASN A 24 -7.217 2.511 -2.944 1.00 0.00 N ATOM 311 CA ASN A 24 -6.308 2.064 -1.894 1.00 0.00 C ATOM 312 C ASN A 24 -4.922 1.773 -2.462 1.00 0.00 C ATOM 313 O ASN A 24 -3.910 2.214 -1.916 1.00 0.00 O ATOM 314 CB ASN A 24 -6.863 0.814 -1.209 1.00 0.00 C ATOM 315 CG ASN A 24 -7.755 1.149 -0.029 1.00 0.00 C ATOM 316 OD1 ASN A 24 -7.365 0.979 1.126 1.00 0.00 O ATOM 317 ND2 ASN A 24 -8.960 1.629 -0.316 1.00 0.00 N ATOM 0 H ASN A 24 -8.067 1.954 -3.031 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.220 2.864 -1.159 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.428 0.227 -1.933 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.035 0.191 -0.870 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.604 1.873 0.436 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.241 1.753 -1.289 1.00 0.00 H new ATOM 324 N LEU A 25 -4.884 1.029 -3.562 1.00 0.00 N ATOM 325 CA LEU A 25 -3.622 0.679 -4.205 1.00 0.00 C ATOM 326 C LEU A 25 -2.900 1.928 -4.703 1.00 0.00 C ATOM 327 O LEU A 25 -1.685 2.052 -4.560 1.00 0.00 O ATOM 328 CB LEU A 25 -3.870 -0.279 -5.372 1.00 0.00 C ATOM 329 CG LEU A 25 -2.690 -0.505 -6.317 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.495 -1.058 -5.556 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.085 -1.444 -7.448 1.00 0.00 C ATOM 0 H LEU A 25 -5.712 0.657 -4.027 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.990 0.186 -3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.174 -1.244 -4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.709 0.100 -5.955 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.407 0.454 -6.750 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.665 -1.213 -6.245 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.197 -0.351 -4.782 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.765 -2.008 -5.095 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.233 -1.594 -8.111 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.395 -2.403 -7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.911 -1.009 -8.011 1.00 0.00 H new ATOM 343 N ASN A 26 -3.658 2.851 -5.286 1.00 0.00 N ATOM 344 CA ASN A 26 -3.091 4.091 -5.803 1.00 0.00 C ATOM 345 C ASN A 26 -2.191 4.752 -4.763 1.00 0.00 C ATOM 346 O ASN A 26 -1.029 5.056 -5.035 1.00 0.00 O ATOM 347 CB ASN A 26 -4.206 5.054 -6.215 1.00 0.00 C ATOM 348 CG ASN A 26 -3.734 6.493 -6.276 1.00 0.00 C ATOM 349 OD1 ASN A 26 -2.572 6.765 -6.581 1.00 0.00 O ATOM 350 ND2 ASN A 26 -4.635 7.424 -5.985 1.00 0.00 N ATOM 0 H ASN A 26 -4.666 2.764 -5.412 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.488 3.849 -6.678 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.594 4.760 -7.190 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.031 4.975 -5.507 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.375 8.410 -6.009 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.587 7.153 -5.738 1.00 0.00 H new ATOM 357 N VAL A 27 -2.736 4.972 -3.571 1.00 0.00 N ATOM 358 CA VAL A 27 -1.982 5.596 -2.489 1.00 0.00 C ATOM 359 C VAL A 27 -0.794 4.734 -2.080 1.00 0.00 C ATOM 360 O VAL A 27 0.264 5.249 -1.716 1.00 0.00 O ATOM 361 CB VAL A 27 -2.872 5.844 -1.257 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.051 6.423 -0.114 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.030 6.764 -1.612 1.00 0.00 C ATOM 0 H VAL A 27 -3.696 4.728 -3.330 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.620 6.553 -2.865 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.284 4.889 -0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.696 6.592 0.748 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.260 5.724 0.156 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.608 7.369 -0.427 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.648 6.928 -0.729 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.641 7.719 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.632 6.305 -2.396 1.00 0.00 H new ATOM 373 N HIS A 28 -0.974 3.418 -2.141 1.00 0.00 N ATOM 374 CA HIS A 28 0.085 2.483 -1.777 1.00 0.00 C ATOM 375 C HIS A 28 1.313 2.683 -2.660 1.00 0.00 C ATOM 376 O HIS A 28 2.449 2.574 -2.196 1.00 0.00 O ATOM 377 CB HIS A 28 -0.415 1.043 -1.897 1.00 0.00 C ATOM 378 CG HIS A 28 0.669 0.020 -1.753 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.207 -0.341 -0.535 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.315 -0.723 -2.682 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.138 -1.259 -0.722 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.223 -1.510 -2.017 1.00 0.00 N ATOM 0 H HIS A 28 -1.843 2.975 -2.439 1.00 0.00 H new ATOM 0 HA HIS A 28 0.368 2.677 -0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.174 0.866 -1.135 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.899 0.914 -2.865 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.929 0.041 0.369 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.147 -0.701 -3.749 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.730 -1.725 0.052 1.00 0.00 H new ATOM 390 N LEU A 29 1.078 2.975 -3.935 1.00 0.00 N ATOM 391 CA LEU A 29 2.166 3.190 -4.883 1.00 0.00 C ATOM 392 C LEU A 29 2.897 4.495 -4.587 1.00 0.00 C ATOM 393 O LEU A 29 4.124 4.561 -4.663 1.00 0.00 O ATOM 394 CB LEU A 29 1.624 3.208 -6.314 1.00 0.00 C ATOM 395 CG LEU A 29 0.965 1.917 -6.799 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.133 2.224 -7.805 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.002 0.984 -7.407 1.00 0.00 C ATOM 0 H LEU A 29 0.145 3.068 -4.336 1.00 0.00 H new ATOM 0 HA LEU A 29 2.874 2.368 -4.779 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.897 4.016 -6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.445 3.449 -6.989 1.00 0.00 H new ATOM 0 HG LEU A 29 0.515 1.417 -5.941 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.591 1.293 -8.139 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.890 2.853 -7.337 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.294 2.746 -8.661 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.515 0.070 -7.747 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.482 1.475 -8.253 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.753 0.737 -6.657 1.00 0.00 H new ATOM 409 N ARG A 30 2.136 5.530 -4.247 1.00 0.00 N ATOM 410 CA ARG A 30 2.712 6.833 -3.938 1.00 0.00 C ATOM 411 C ARG A 30 3.996 6.682 -3.129 1.00 0.00 C ATOM 412 O ARG A 30 4.865 7.554 -3.153 1.00 0.00 O ATOM 413 CB ARG A 30 1.707 7.688 -3.165 1.00 0.00 C ATOM 414 CG ARG A 30 0.510 8.122 -3.995 1.00 0.00 C ATOM 415 CD ARG A 30 -0.394 9.067 -3.219 1.00 0.00 C ATOM 416 NE ARG A 30 -1.085 10.008 -4.096 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.555 11.153 -4.509 1.00 0.00 C ATOM 418 NH1 ARG A 30 0.667 11.498 -4.127 1.00 0.00 N ATOM 419 NH2 ARG A 30 -1.247 11.957 -5.307 1.00 0.00 N ATOM 0 H ARG A 30 1.119 5.491 -4.179 1.00 0.00 H new ATOM 0 HA ARG A 30 2.952 7.328 -4.879 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.354 7.126 -2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.214 8.574 -2.784 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.856 8.613 -4.905 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.058 7.244 -4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.128 8.488 -2.659 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.199 9.619 -2.490 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.027 9.773 -4.409 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.202 10.883 -3.514 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.072 12.378 -4.446 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.187 11.695 -5.604 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.839 12.836 -5.624 1.00 0.00 H new ATOM 433 N LYS A 31 4.110 5.569 -2.411 1.00 0.00 N ATOM 434 CA LYS A 31 5.287 5.302 -1.594 1.00 0.00 C ATOM 435 C LYS A 31 6.329 4.515 -2.383 1.00 0.00 C ATOM 436 O LYS A 31 7.532 4.732 -2.230 1.00 0.00 O ATOM 437 CB LYS A 31 4.894 4.527 -0.334 1.00 0.00 C ATOM 438 CG LYS A 31 3.868 5.244 0.526 1.00 0.00 C ATOM 439 CD LYS A 31 3.140 4.280 1.447 1.00 0.00 C ATOM 440 CE LYS A 31 1.891 4.912 2.042 1.00 0.00 C ATOM 441 NZ LYS A 31 1.576 4.358 3.388 1.00 0.00 N ATOM 0 H LYS A 31 3.400 4.837 -2.379 1.00 0.00 H new ATOM 0 HA LYS A 31 5.722 6.258 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.496 3.555 -0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.788 4.340 0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.363 6.012 1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.147 5.752 -0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.866 3.383 0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.808 3.967 2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.030 5.990 2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.046 4.745 1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.718 4.814 3.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.418 3.333 3.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.371 4.540 4.033 1.00 0.00 H new ATOM 455 N HIS A 32 5.861 3.602 -3.228 1.00 0.00 N ATOM 456 CA HIS A 32 6.753 2.785 -4.043 1.00 0.00 C ATOM 457 C HIS A 32 7.593 3.658 -4.970 1.00 0.00 C ATOM 458 O HIS A 32 8.796 3.442 -5.123 1.00 0.00 O ATOM 459 CB HIS A 32 5.948 1.776 -4.862 1.00 0.00 C ATOM 460 CG HIS A 32 5.736 0.469 -4.163 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.770 -0.289 -3.656 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.600 -0.212 -3.885 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.279 -1.382 -3.098 1.00 0.00 C ATOM 464 NE2 HIS A 32 4.964 -1.359 -3.224 1.00 0.00 N ATOM 0 H HIS A 32 4.869 3.409 -3.366 1.00 0.00 H new ATOM 0 HA HIS A 32 7.424 2.245 -3.375 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.978 2.210 -5.105 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.462 1.594 -5.806 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.759 -0.045 -3.704 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.594 0.091 -4.136 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.855 -2.161 -2.620 1.00 0.00 H new ATOM 472 N THR A 33 6.952 4.644 -5.589 1.00 0.00 N ATOM 473 CA THR A 33 7.639 5.548 -6.503 1.00 0.00 C ATOM 474 C THR A 33 7.853 6.916 -5.866 1.00 0.00 C ATOM 475 O THR A 33 6.991 7.419 -5.147 1.00 0.00 O ATOM 476 CB THR A 33 6.854 5.723 -7.816 1.00 0.00 C ATOM 477 OG1 THR A 33 7.611 6.514 -8.738 1.00 0.00 O ATOM 478 CG2 THR A 33 5.508 6.385 -7.558 1.00 0.00 C ATOM 0 H THR A 33 5.957 4.837 -5.474 1.00 0.00 H new ATOM 0 HA THR A 33 8.607 5.098 -6.724 1.00 0.00 H new ATOM 0 HB THR A 33 6.680 4.736 -8.243 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.105 6.619 -9.571 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.972 6.498 -8.500 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.922 5.766 -6.879 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.665 7.366 -7.110 1.00 0.00 H new