USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 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 69:sc= -0.197 USER MOD Set 1.2: A 15 CYS SG : rot -40:sc= -2.64 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.58 K(o=-6.8,f=-9.5) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.37 K(o=-6.8,f=-12) 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= -2.59 K(o=-2.6,f=-4.5!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.047 USER MOD Single : A 19 SER OG : rot 130:sc= -0.164 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 26 ASN : amide:sc= -0.2 K(o=-0.2,f=-0.99) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -63:sc= 0.298 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.320 -8.739 -5.909 1.00 0.00 N ATOM 89 CA PRO A 9 -8.132 -8.701 -7.363 1.00 0.00 C ATOM 90 C PRO A 9 -7.024 -7.739 -7.779 1.00 0.00 C ATOM 91 O PRO A 9 -6.124 -8.103 -8.536 1.00 0.00 O ATOM 92 CB PRO A 9 -9.487 -8.215 -7.883 1.00 0.00 C ATOM 93 CG PRO A 9 -10.074 -7.446 -6.750 1.00 0.00 C ATOM 94 CD PRO A 9 -9.592 -8.123 -5.497 1.00 0.00 C ATOM 0 HA PRO A 9 -7.831 -9.670 -7.761 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.370 -7.589 -8.768 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.125 -9.052 -8.166 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.755 -6.404 -6.778 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.163 -7.447 -6.800 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.449 -7.410 -4.685 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.304 -8.869 -5.144 1.00 0.00 H new ATOM 102 N TYR A 10 -7.097 -6.510 -7.280 1.00 0.00 N ATOM 103 CA TYR A 10 -6.101 -5.495 -7.602 1.00 0.00 C ATOM 104 C TYR A 10 -4.724 -5.899 -7.085 1.00 0.00 C ATOM 105 O TYR A 10 -4.576 -6.315 -5.936 1.00 0.00 O ATOM 106 CB TYR A 10 -6.506 -4.146 -7.006 1.00 0.00 C ATOM 107 CG TYR A 10 -7.891 -3.695 -7.413 1.00 0.00 C ATOM 108 CD1 TYR A 10 -9.017 -4.146 -6.736 1.00 0.00 C ATOM 109 CD2 TYR A 10 -8.073 -2.818 -8.475 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.284 -3.738 -7.105 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.336 -2.403 -8.850 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.438 -2.866 -8.163 1.00 0.00 C ATOM 113 OH TYR A 10 -11.699 -2.456 -8.533 1.00 0.00 O ATOM 0 H TYR A 10 -7.835 -6.193 -6.651 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.049 -5.405 -8.687 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.459 -4.210 -5.919 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.782 -3.391 -7.313 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.900 -4.828 -5.907 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.212 -2.454 -9.017 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.149 -4.099 -6.569 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.460 -1.719 -9.677 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.633 -1.842 -9.294 1.00 0.00 H new ATOM 123 N LYS A 11 -3.717 -5.772 -7.942 1.00 0.00 N ATOM 124 CA LYS A 11 -2.349 -6.122 -7.574 1.00 0.00 C ATOM 125 C LYS A 11 -1.419 -4.924 -7.740 1.00 0.00 C ATOM 126 O LYS A 11 -1.642 -4.065 -8.593 1.00 0.00 O ATOM 127 CB LYS A 11 -1.852 -7.290 -8.429 1.00 0.00 C ATOM 128 CG LYS A 11 -2.135 -8.652 -7.821 1.00 0.00 C ATOM 129 CD LYS A 11 -3.602 -9.027 -7.951 1.00 0.00 C ATOM 130 CE LYS A 11 -3.895 -10.368 -7.296 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.551 -11.509 -8.189 1.00 0.00 N ATOM 0 H LYS A 11 -3.822 -5.429 -8.897 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.345 -6.421 -6.526 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.321 -7.235 -9.411 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.778 -7.186 -8.582 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.521 -9.406 -8.313 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.852 -8.648 -6.769 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.218 -8.254 -7.492 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.876 -9.068 -9.005 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.329 -10.450 -6.368 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.951 -10.420 -7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.765 -12.405 -7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.109 -11.445 -9.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.538 -11.475 -8.421 1.00 0.00 H new ATOM 145 N CYS A 12 -0.375 -4.875 -6.919 1.00 0.00 N ATOM 146 CA CYS A 12 0.591 -3.784 -6.975 1.00 0.00 C ATOM 147 C CYS A 12 1.713 -4.100 -7.960 1.00 0.00 C ATOM 148 O CYS A 12 2.356 -5.148 -7.891 1.00 0.00 O ATOM 149 CB CYS A 12 1.176 -3.522 -5.586 1.00 0.00 C ATOM 150 SG CYS A 12 2.365 -2.143 -5.528 1.00 0.00 S ATOM 0 H CYS A 12 -0.176 -5.578 -6.207 1.00 0.00 H new ATOM 0 HA CYS A 12 0.072 -2.889 -7.318 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.360 -3.314 -4.893 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.669 -4.428 -5.234 1.00 0.00 H new ATOM 0 HG CYS A 12 1.738 -1.021 -5.724 1.00 0.00 H new ATOM 155 N PRO A 13 1.954 -3.173 -8.899 1.00 0.00 N ATOM 156 CA PRO A 13 2.999 -3.330 -9.915 1.00 0.00 C ATOM 157 C PRO A 13 4.401 -3.237 -9.324 1.00 0.00 C ATOM 158 O PRO A 13 5.372 -3.683 -9.935 1.00 0.00 O ATOM 159 CB PRO A 13 2.743 -2.161 -10.869 1.00 0.00 C ATOM 160 CG PRO A 13 2.052 -1.136 -10.037 1.00 0.00 C ATOM 161 CD PRO A 13 1.227 -1.901 -9.040 1.00 0.00 C ATOM 0 HA PRO A 13 2.957 -4.308 -10.395 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.676 -1.774 -11.280 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.125 -2.467 -11.713 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.772 -0.491 -9.534 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.423 -0.493 -10.653 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.154 -1.373 -8.089 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.209 -2.058 -9.397 1.00 0.00 H new ATOM 169 N GLN A 14 4.499 -2.657 -8.132 1.00 0.00 N ATOM 170 CA GLN A 14 5.784 -2.507 -7.459 1.00 0.00 C ATOM 171 C GLN A 14 6.115 -3.746 -6.634 1.00 0.00 C ATOM 172 O GLN A 14 7.205 -4.307 -6.746 1.00 0.00 O ATOM 173 CB GLN A 14 5.771 -1.269 -6.560 1.00 0.00 C ATOM 174 CG GLN A 14 5.046 -0.081 -7.171 1.00 0.00 C ATOM 175 CD GLN A 14 5.967 0.813 -7.978 1.00 0.00 C ATOM 176 OE1 GLN A 14 6.083 2.009 -7.708 1.00 0.00 O ATOM 177 NE2 GLN A 14 6.628 0.236 -8.975 1.00 0.00 N ATOM 0 H GLN A 14 3.705 -2.283 -7.613 1.00 0.00 H new ATOM 0 HA GLN A 14 6.553 -2.386 -8.222 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.298 -1.524 -5.612 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.798 -0.981 -6.337 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.242 -0.442 -7.813 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.582 0.504 -6.377 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.501 -0.759 -9.163 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.262 0.787 -9.553 1.00 0.00 H new ATOM 186 N CYS A 15 5.167 -4.169 -5.805 1.00 0.00 N ATOM 187 CA CYS A 15 5.357 -5.341 -4.959 1.00 0.00 C ATOM 188 C CYS A 15 4.166 -6.289 -5.069 1.00 0.00 C ATOM 189 O CYS A 15 3.255 -6.069 -5.867 1.00 0.00 O ATOM 190 CB CYS A 15 5.554 -4.919 -3.502 1.00 0.00 C ATOM 191 SG CYS A 15 4.034 -4.338 -2.684 1.00 0.00 S ATOM 0 H CYS A 15 4.258 -3.717 -5.701 1.00 0.00 H new ATOM 0 HA CYS A 15 6.250 -5.865 -5.302 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.955 -5.763 -2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.301 -4.126 -3.462 1.00 0.00 H new ATOM 0 HG CYS A 15 3.350 -3.604 -3.511 1.00 0.00 H new ATOM 196 N SER A 16 4.180 -7.344 -4.260 1.00 0.00 N ATOM 197 CA SER A 16 3.104 -8.328 -4.268 1.00 0.00 C ATOM 198 C SER A 16 1.940 -7.867 -3.396 1.00 0.00 C ATOM 199 O SER A 16 1.286 -8.676 -2.737 1.00 0.00 O ATOM 200 CB SER A 16 3.619 -9.683 -3.778 1.00 0.00 C ATOM 201 OG SER A 16 2.838 -10.744 -4.298 1.00 0.00 O ATOM 0 H SER A 16 4.925 -7.539 -3.591 1.00 0.00 H new ATOM 0 HA SER A 16 2.748 -8.432 -5.293 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.659 -9.811 -4.080 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.597 -9.711 -2.689 1.00 0.00 H new ATOM 0 HG SER A 16 3.189 -11.599 -3.971 1.00 0.00 H new ATOM 207 N TYR A 17 1.689 -6.563 -3.397 1.00 0.00 N ATOM 208 CA TYR A 17 0.607 -5.993 -2.604 1.00 0.00 C ATOM 209 C TYR A 17 -0.682 -5.915 -3.417 1.00 0.00 C ATOM 210 O TYR A 17 -0.696 -5.389 -4.530 1.00 0.00 O ATOM 211 CB TYR A 17 0.992 -4.600 -2.103 1.00 0.00 C ATOM 212 CG TYR A 17 -0.173 -3.813 -1.546 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.117 -3.240 -2.389 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.329 -3.641 -0.176 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.182 -2.520 -1.885 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.392 -2.924 0.338 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.315 -2.365 -0.520 1.00 0.00 C ATOM 218 OH TYR A 17 -3.375 -1.648 -0.013 1.00 0.00 O ATOM 0 H TYR A 17 2.220 -5.881 -3.938 1.00 0.00 H new ATOM 0 HA TYR A 17 0.436 -6.645 -1.748 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.755 -4.699 -1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.439 -4.039 -2.923 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.016 -3.360 -3.458 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.394 -4.076 0.499 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.906 -2.081 -2.555 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.499 -2.802 1.406 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.323 -1.635 0.966 1.00 0.00 H new ATOM 228 N ALA A 18 -1.763 -6.441 -2.852 1.00 0.00 N ATOM 229 CA ALA A 18 -3.058 -6.429 -3.522 1.00 0.00 C ATOM 230 C ALA A 18 -4.157 -5.945 -2.584 1.00 0.00 C ATOM 231 O ALA A 18 -4.222 -6.353 -1.424 1.00 0.00 O ATOM 232 CB ALA A 18 -3.389 -7.816 -4.055 1.00 0.00 C ATOM 0 H ALA A 18 -1.768 -6.881 -1.932 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.000 -5.734 -4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.358 -7.793 -4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.623 -8.125 -4.766 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.423 -8.525 -3.228 1.00 0.00 H new ATOM 238 N SER A 19 -5.020 -5.071 -3.092 1.00 0.00 N ATOM 239 CA SER A 19 -6.115 -4.527 -2.297 1.00 0.00 C ATOM 240 C SER A 19 -7.456 -4.767 -2.983 1.00 0.00 C ATOM 241 O SER A 19 -7.512 -5.058 -4.178 1.00 0.00 O ATOM 242 CB SER A 19 -5.909 -3.028 -2.065 1.00 0.00 C ATOM 243 OG SER A 19 -7.084 -2.426 -1.550 1.00 0.00 O ATOM 0 H SER A 19 -4.982 -4.724 -4.051 1.00 0.00 H new ATOM 0 HA SER A 19 -6.122 -5.039 -1.335 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.083 -2.874 -1.370 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.631 -2.546 -3.002 1.00 0.00 H new ATOM 0 HG SER A 19 -6.859 -1.895 -0.758 1.00 0.00 H new ATOM 249 N ALA A 20 -8.536 -4.643 -2.218 1.00 0.00 N ATOM 250 CA ALA A 20 -9.877 -4.844 -2.751 1.00 0.00 C ATOM 251 C ALA A 20 -10.363 -3.606 -3.497 1.00 0.00 C ATOM 252 O ALA A 20 -11.195 -3.700 -4.400 1.00 0.00 O ATOM 253 CB ALA A 20 -10.843 -5.201 -1.631 1.00 0.00 C ATOM 0 H ALA A 20 -8.508 -4.404 -1.227 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.839 -5.671 -3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.841 -5.348 -2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.513 -6.119 -1.144 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.868 -4.392 -0.901 1.00 0.00 H new ATOM 259 N ILE A 21 -9.840 -2.446 -3.112 1.00 0.00 N ATOM 260 CA ILE A 21 -10.221 -1.190 -3.745 1.00 0.00 C ATOM 261 C ILE A 21 -9.046 -0.573 -4.495 1.00 0.00 C ATOM 262 O ILE A 21 -7.916 -0.569 -4.006 1.00 0.00 O ATOM 263 CB ILE A 21 -10.745 -0.175 -2.712 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.927 -0.765 -1.939 1.00 0.00 C ATOM 265 CG2 ILE A 21 -11.148 1.121 -3.399 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.156 -0.112 -0.594 1.00 0.00 C ATOM 0 H ILE A 21 -9.152 -2.351 -2.365 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.018 -1.423 -4.451 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.946 0.046 -2.004 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.830 -0.665 -2.541 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.758 -1.832 -1.792 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.516 1.828 -2.655 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.283 1.547 -3.908 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.934 0.918 -4.127 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.009 -0.580 -0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.268 -0.235 0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.357 0.950 -0.735 1.00 0.00 H new ATOM 278 N LYS A 22 -9.319 -0.051 -5.686 1.00 0.00 N ATOM 279 CA LYS A 22 -8.286 0.572 -6.505 1.00 0.00 C ATOM 280 C LYS A 22 -7.683 1.779 -5.794 1.00 0.00 C ATOM 281 O LYS A 22 -6.471 1.849 -5.589 1.00 0.00 O ATOM 282 CB LYS A 22 -8.865 0.999 -7.856 1.00 0.00 C ATOM 283 CG LYS A 22 -7.863 1.708 -8.750 1.00 0.00 C ATOM 284 CD LYS A 22 -7.040 0.720 -9.559 1.00 0.00 C ATOM 285 CE LYS A 22 -7.794 0.244 -10.791 1.00 0.00 C ATOM 286 NZ LYS A 22 -7.636 1.182 -11.936 1.00 0.00 N ATOM 0 H LYS A 22 -10.248 -0.047 -6.106 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.497 -0.162 -6.671 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.243 0.118 -8.375 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.717 1.658 -7.685 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.390 2.382 -9.425 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.200 2.321 -8.140 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.103 1.188 -9.862 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.782 -0.136 -8.936 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.433 -0.744 -11.078 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.852 0.139 -10.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.165 0.821 -12.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.004 2.118 -11.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.629 1.263 -12.182 1.00 0.00 H new ATOM 300 N ALA A 23 -8.536 2.727 -5.419 1.00 0.00 N ATOM 301 CA ALA A 23 -8.087 3.929 -4.727 1.00 0.00 C ATOM 302 C ALA A 23 -6.996 3.604 -3.713 1.00 0.00 C ATOM 303 O ALA A 23 -5.977 4.290 -3.643 1.00 0.00 O ATOM 304 CB ALA A 23 -9.261 4.612 -4.041 1.00 0.00 C ATOM 0 H ALA A 23 -9.542 2.686 -5.583 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.667 4.609 -5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.912 5.508 -3.528 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.007 4.888 -4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.706 3.930 -3.317 1.00 0.00 H new ATOM 310 N ASN A 24 -7.217 2.554 -2.929 1.00 0.00 N ATOM 311 CA ASN A 24 -6.252 2.139 -1.917 1.00 0.00 C ATOM 312 C ASN A 24 -4.893 1.849 -2.548 1.00 0.00 C ATOM 313 O ASN A 24 -3.859 2.309 -2.061 1.00 0.00 O ATOM 314 CB ASN A 24 -6.758 0.899 -1.177 1.00 0.00 C ATOM 315 CG ASN A 24 -6.240 0.823 0.246 1.00 0.00 C ATOM 316 OD1 ASN A 24 -5.207 1.406 0.574 1.00 0.00 O ATOM 317 ND2 ASN A 24 -6.958 0.102 1.099 1.00 0.00 N ATOM 0 H ASN A 24 -8.055 1.975 -2.975 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.136 2.956 -1.205 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.848 0.907 -1.164 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.452 0.005 -1.720 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.659 0.015 2.070 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.808 -0.364 0.783 1.00 0.00 H new ATOM 324 N LEU A 25 -4.902 1.085 -3.634 1.00 0.00 N ATOM 325 CA LEU A 25 -3.671 0.734 -4.333 1.00 0.00 C ATOM 326 C LEU A 25 -2.948 1.984 -4.824 1.00 0.00 C ATOM 327 O LEU A 25 -1.746 2.139 -4.617 1.00 0.00 O ATOM 328 CB LEU A 25 -3.977 -0.189 -5.514 1.00 0.00 C ATOM 329 CG LEU A 25 -2.837 -0.406 -6.510 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.598 -0.926 -5.797 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.265 -1.367 -7.609 1.00 0.00 C ATOM 0 H LEU A 25 -5.748 0.696 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.020 0.212 -3.631 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.279 -1.160 -5.122 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.832 0.217 -6.054 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.592 0.552 -6.968 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.797 -1.075 -6.521 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.279 -0.202 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.829 -1.874 -5.311 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.441 -1.510 -8.309 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.537 -2.326 -7.168 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.124 -0.955 -8.139 1.00 0.00 H new ATOM 343 N ASN A 26 -3.691 2.873 -5.475 1.00 0.00 N ATOM 344 CA ASN A 26 -3.121 4.111 -5.994 1.00 0.00 C ATOM 345 C ASN A 26 -2.180 4.747 -4.974 1.00 0.00 C ATOM 346 O ASN A 26 -1.015 5.013 -5.270 1.00 0.00 O ATOM 347 CB ASN A 26 -4.234 5.095 -6.361 1.00 0.00 C ATOM 348 CG ASN A 26 -3.707 6.494 -6.616 1.00 0.00 C ATOM 349 OD1 ASN A 26 -2.575 6.671 -7.064 1.00 0.00 O ATOM 350 ND2 ASN A 26 -4.530 7.497 -6.329 1.00 0.00 N ATOM 0 H ASN A 26 -4.688 2.759 -5.656 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.548 3.870 -6.889 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.753 4.737 -7.250 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.967 5.127 -5.555 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.231 8.461 -6.479 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.461 7.303 -5.959 1.00 0.00 H new ATOM 357 N VAL A 27 -2.695 4.987 -3.772 1.00 0.00 N ATOM 358 CA VAL A 27 -1.901 5.590 -2.708 1.00 0.00 C ATOM 359 C VAL A 27 -0.738 4.687 -2.312 1.00 0.00 C ATOM 360 O VAL A 27 0.390 5.150 -2.139 1.00 0.00 O ATOM 361 CB VAL A 27 -2.760 5.879 -1.462 1.00 0.00 C ATOM 362 CG1 VAL A 27 -1.911 6.490 -0.358 1.00 0.00 C ATOM 363 CG2 VAL A 27 -3.924 6.791 -1.819 1.00 0.00 C ATOM 0 H VAL A 27 -3.658 4.773 -3.511 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.511 6.530 -3.097 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.166 4.937 -1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.535 6.687 0.514 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.115 5.797 -0.085 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.474 7.424 -0.710 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.521 6.985 -0.928 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.541 7.733 -2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.545 6.309 -2.574 1.00 0.00 H new ATOM 373 N HIS A 28 -1.020 3.396 -2.169 1.00 0.00 N ATOM 374 CA HIS A 28 0.004 2.427 -1.794 1.00 0.00 C ATOM 375 C HIS A 28 1.257 2.603 -2.646 1.00 0.00 C ATOM 376 O HIS A 28 2.373 2.365 -2.183 1.00 0.00 O ATOM 377 CB HIS A 28 -0.533 1.003 -1.943 1.00 0.00 C ATOM 378 CG HIS A 28 0.531 -0.049 -1.871 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.065 -0.499 -0.682 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.159 -0.741 -2.850 1.00 0.00 C ATOM 381 CE1 HIS A 28 1.977 -1.421 -0.933 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.053 -1.587 -2.242 1.00 0.00 N ATOM 0 H HIS A 28 -1.948 2.997 -2.307 1.00 0.00 H new ATOM 0 HA HIS A 28 0.269 2.600 -0.751 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.269 0.817 -1.161 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.053 0.918 -2.897 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.798 -0.171 0.246 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.989 -0.645 -3.912 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.561 -1.949 -0.194 1.00 0.00 H new ATOM 390 N LEU A 29 1.065 3.020 -3.893 1.00 0.00 N ATOM 391 CA LEU A 29 2.179 3.227 -4.810 1.00 0.00 C ATOM 392 C LEU A 29 2.930 4.511 -4.474 1.00 0.00 C ATOM 393 O LEU A 29 4.159 4.555 -4.526 1.00 0.00 O ATOM 394 CB LEU A 29 1.675 3.280 -6.253 1.00 0.00 C ATOM 395 CG LEU A 29 1.052 1.993 -6.795 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.039 2.311 -7.805 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.119 1.106 -7.421 1.00 0.00 C ATOM 0 H LEU A 29 0.148 3.221 -4.292 1.00 0.00 H new ATOM 0 HA LEU A 29 2.866 2.388 -4.703 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.936 4.078 -6.329 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.509 3.556 -6.898 1.00 0.00 H new ATOM 0 HG LEU A 29 0.601 1.453 -5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.470 1.383 -8.179 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.817 2.905 -7.325 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.387 2.874 -8.636 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.657 0.195 -7.801 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.600 1.639 -8.241 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.865 0.848 -6.669 1.00 0.00 H new ATOM 409 N ARG A 30 2.182 5.554 -4.128 1.00 0.00 N ATOM 410 CA ARG A 30 2.777 6.839 -3.782 1.00 0.00 C ATOM 411 C ARG A 30 4.044 6.647 -2.954 1.00 0.00 C ATOM 412 O ARG A 30 4.928 7.504 -2.942 1.00 0.00 O ATOM 413 CB ARG A 30 1.774 7.698 -3.009 1.00 0.00 C ATOM 414 CG ARG A 30 0.610 8.186 -3.856 1.00 0.00 C ATOM 415 CD ARG A 30 -0.235 9.204 -3.107 1.00 0.00 C ATOM 416 NE ARG A 30 -1.067 9.996 -4.010 1.00 0.00 N ATOM 417 CZ ARG A 30 -1.580 11.178 -3.689 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.347 11.704 -2.495 1.00 0.00 N ATOM 419 NH2 ARG A 30 -2.327 11.838 -4.565 1.00 0.00 N ATOM 0 H ARG A 30 1.163 5.534 -4.080 1.00 0.00 H new ATOM 0 HA ARG A 30 3.043 7.349 -4.708 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.385 7.121 -2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.294 8.560 -2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.989 8.632 -4.775 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.011 7.338 -4.146 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.871 8.688 -2.387 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.416 9.868 -2.539 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.265 9.620 -4.938 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.772 11.201 -1.819 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.743 12.612 -2.252 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.507 11.437 -5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.721 12.746 -4.318 1.00 0.00 H new ATOM 433 N LYS A 31 4.124 5.517 -2.260 1.00 0.00 N ATOM 434 CA LYS A 31 5.282 5.210 -1.428 1.00 0.00 C ATOM 435 C LYS A 31 6.361 4.499 -2.238 1.00 0.00 C ATOM 436 O LYS A 31 7.554 4.747 -2.055 1.00 0.00 O ATOM 437 CB LYS A 31 4.866 4.340 -0.239 1.00 0.00 C ATOM 438 CG LYS A 31 3.784 4.967 0.623 1.00 0.00 C ATOM 439 CD LYS A 31 3.083 3.927 1.481 1.00 0.00 C ATOM 440 CE LYS A 31 1.912 4.529 2.242 1.00 0.00 C ATOM 441 NZ LYS A 31 1.644 3.802 3.514 1.00 0.00 N ATOM 0 H LYS A 31 3.400 4.798 -2.257 1.00 0.00 H new ATOM 0 HA LYS A 31 5.691 6.150 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.512 3.378 -0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.742 4.141 0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.225 5.731 1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.054 5.467 -0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.728 3.113 0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.794 3.497 2.186 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.120 5.577 2.459 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.021 4.505 1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.839 4.243 4.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.420 2.808 3.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.486 3.847 4.123 1.00 0.00 H new ATOM 455 N HIS A 32 5.936 3.616 -3.136 1.00 0.00 N ATOM 456 CA HIS A 32 6.866 2.871 -3.976 1.00 0.00 C ATOM 457 C HIS A 32 7.630 3.809 -4.906 1.00 0.00 C ATOM 458 O HIS A 32 8.827 3.634 -5.137 1.00 0.00 O ATOM 459 CB HIS A 32 6.117 1.820 -4.796 1.00 0.00 C ATOM 460 CG HIS A 32 5.815 0.568 -4.031 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.793 -0.225 -3.469 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.636 -0.026 -3.736 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.229 -1.254 -2.863 1.00 0.00 C ATOM 464 NE2 HIS A 32 4.919 -1.156 -3.009 1.00 0.00 N ATOM 0 H HIS A 32 4.953 3.399 -3.300 1.00 0.00 H new ATOM 0 HA HIS A 32 7.583 2.370 -3.325 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.183 2.250 -5.156 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.710 1.565 -5.674 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.654 0.324 -4.020 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.749 -2.041 -2.338 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.230 -1.813 -2.642 1.00 0.00 H new ATOM 472 N THR A 33 6.929 4.806 -5.438 1.00 0.00 N ATOM 473 CA THR A 33 7.540 5.771 -6.344 1.00 0.00 C ATOM 474 C THR A 33 7.892 7.063 -5.616 1.00 0.00 C ATOM 475 O THR A 33 7.178 8.059 -5.719 1.00 0.00 O ATOM 476 CB THR A 33 6.608 6.099 -7.526 1.00 0.00 C ATOM 477 OG1 THR A 33 7.120 7.219 -8.257 1.00 0.00 O ATOM 478 CG2 THR A 33 5.201 6.406 -7.037 1.00 0.00 C ATOM 0 H THR A 33 5.938 4.966 -5.257 1.00 0.00 H new ATOM 0 HA THR A 33 8.452 5.312 -6.726 1.00 0.00 H new ATOM 0 HB THR A 33 6.566 5.228 -8.180 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.125 8.011 -7.680 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.561 6.635 -7.889 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.803 5.541 -6.507 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.229 7.263 -6.364 1.00 0.00 H new