USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 204 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 80:sc= 0.052 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= -0.135 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.307 K(o=-0.45,f=-3.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.0566 K(o=-0.45,f=-3.8) USER MOD Single : A 11 LYS NZ :NH3+ -117:sc= -0.034 (180deg=-4.09!) USER MOD Single : A 13 TYR OH : rot 165:sc= -0.507 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.026) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.398 (180deg=-1.32) USER MOD Single : A 27 ASN : amide:sc= -0.967 K(o=-0.97,f=-4.5!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0181 K(o=-0.018,f=-0.82) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.200 -7.698 -2.183 1.00 0.00 N ATOM 103 CA LYS A 11 -7.276 -6.397 -1.528 1.00 0.00 C ATOM 104 C LYS A 11 -7.464 -5.283 -2.552 1.00 0.00 C ATOM 105 O LYS A 11 -6.919 -5.322 -3.655 1.00 0.00 O ATOM 106 CB LYS A 11 -6.010 -6.142 -0.707 1.00 0.00 C ATOM 107 CG LYS A 11 -4.735 -6.584 -1.402 1.00 0.00 C ATOM 108 CD LYS A 11 -3.531 -6.475 -0.482 1.00 0.00 C ATOM 109 CE LYS A 11 -2.246 -6.264 -1.267 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.038 -6.543 -0.441 1.00 0.00 N ATOM 0 HA LYS A 11 -8.139 -6.403 -0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.941 -5.078 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.094 -6.664 0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.843 -7.614 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.572 -5.972 -2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.675 -5.646 0.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.447 -7.381 0.118 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.245 -6.913 -2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.208 -5.237 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.478 -5.673 -0.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.330 -6.877 0.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.462 -7.274 -0.905 1.00 0.00 H new ATOM 124 N PRO A 12 -8.253 -4.263 -2.180 1.00 0.00 N ATOM 125 CA PRO A 12 -8.529 -3.117 -3.052 1.00 0.00 C ATOM 126 C PRO A 12 -7.305 -2.228 -3.246 1.00 0.00 C ATOM 127 O PRO A 12 -7.056 -1.729 -4.343 1.00 0.00 O ATOM 128 CB PRO A 12 -9.628 -2.359 -2.303 1.00 0.00 C ATOM 129 CG PRO A 12 -9.441 -2.734 -0.874 1.00 0.00 C ATOM 130 CD PRO A 12 -8.935 -4.151 -0.880 1.00 0.00 C ATOM 0 HA PRO A 12 -8.815 -3.428 -4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.534 -1.282 -2.445 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.618 -2.642 -2.660 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.730 -2.068 -0.386 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.379 -2.657 -0.324 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.253 -4.338 -0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.750 -4.869 -0.790 1.00 0.00 H new ATOM 138 N TYR A 13 -6.545 -2.035 -2.174 1.00 0.00 N ATOM 139 CA TYR A 13 -5.348 -1.204 -2.226 1.00 0.00 C ATOM 140 C TYR A 13 -4.088 -2.055 -2.098 1.00 0.00 C ATOM 141 O TYR A 13 -4.161 -3.273 -1.934 1.00 0.00 O ATOM 142 CB TYR A 13 -5.382 -0.153 -1.116 1.00 0.00 C ATOM 143 CG TYR A 13 -6.646 0.677 -1.107 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.061 1.358 -2.244 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.424 0.780 0.040 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.214 2.118 -2.240 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.580 1.538 0.052 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.970 2.205 -1.090 1.00 0.00 C ATOM 149 OH TYR A 13 -10.121 2.960 -1.082 1.00 0.00 O ATOM 0 H TYR A 13 -6.736 -2.442 -1.259 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.328 -0.701 -3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.277 -0.651 -0.152 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.523 0.509 -1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.472 1.292 -3.147 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.121 0.260 0.936 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.522 2.642 -3.133 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.174 1.607 0.951 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.657 2.731 -0.294 1.00 0.00 H new ATOM 159 N LYS A 14 -2.932 -1.404 -2.172 1.00 0.00 N ATOM 160 CA LYS A 14 -1.654 -2.098 -2.062 1.00 0.00 C ATOM 161 C LYS A 14 -0.498 -1.104 -2.010 1.00 0.00 C ATOM 162 O LYS A 14 -0.331 -0.283 -2.913 1.00 0.00 O ATOM 163 CB LYS A 14 -1.466 -3.054 -3.243 1.00 0.00 C ATOM 164 CG LYS A 14 -1.389 -2.351 -4.587 1.00 0.00 C ATOM 165 CD LYS A 14 -1.446 -3.342 -5.738 1.00 0.00 C ATOM 166 CE LYS A 14 -1.902 -2.674 -7.026 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.385 -2.680 -7.159 1.00 0.00 N ATOM 0 H LYS A 14 -2.854 -0.396 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.659 -2.672 -1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.554 -3.631 -3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.293 -3.764 -3.260 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.212 -1.641 -4.675 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.465 -1.776 -4.646 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.462 -3.786 -5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.128 -4.154 -5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.539 -1.646 -7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.459 -3.189 -7.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.656 -2.216 -8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.729 -3.661 -7.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.807 -2.167 -6.359 1.00 0.00 H new ATOM 181 N CYS A 15 0.297 -1.184 -0.949 1.00 0.00 N ATOM 182 CA CYS A 15 1.439 -0.293 -0.779 1.00 0.00 C ATOM 183 C CYS A 15 2.517 -0.586 -1.818 1.00 0.00 C ATOM 184 O CYS A 15 3.173 -1.627 -1.769 1.00 0.00 O ATOM 185 CB CYS A 15 2.019 -0.436 0.629 1.00 0.00 C ATOM 186 SG CYS A 15 3.073 0.958 1.144 1.00 0.00 S ATOM 0 H CYS A 15 0.172 -1.857 -0.193 1.00 0.00 H new ATOM 0 HA CYS A 15 1.093 0.731 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.199 -0.539 1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.602 -1.356 0.679 1.00 0.00 H new ATOM 0 HG CYS A 15 2.325 1.948 1.532 1.00 0.00 H new ATOM 191 N GLU A 16 2.695 0.338 -2.756 1.00 0.00 N ATOM 192 CA GLU A 16 3.694 0.178 -3.806 1.00 0.00 C ATOM 193 C GLU A 16 5.069 0.628 -3.323 1.00 0.00 C ATOM 194 O GLU A 16 5.856 1.189 -4.086 1.00 0.00 O ATOM 195 CB GLU A 16 3.292 0.976 -5.049 1.00 0.00 C ATOM 196 CG GLU A 16 3.201 2.473 -4.808 1.00 0.00 C ATOM 197 CD GLU A 16 4.533 3.175 -4.986 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.973 3.329 -6.145 1.00 0.00 O ATOM 199 OE2 GLU A 16 5.137 3.570 -3.967 1.00 0.00 O ATOM 0 H GLU A 16 2.161 1.205 -2.811 1.00 0.00 H new ATOM 0 HA GLU A 16 3.747 -0.880 -4.063 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.016 0.787 -5.841 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.328 0.615 -5.406 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.473 2.904 -5.495 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.832 2.653 -3.798 1.00 0.00 H new ATOM 206 N LYS A 17 5.353 0.379 -2.049 1.00 0.00 N ATOM 207 CA LYS A 17 6.632 0.756 -1.461 1.00 0.00 C ATOM 208 C LYS A 17 7.281 -0.433 -0.759 1.00 0.00 C ATOM 209 O LYS A 17 8.493 -0.631 -0.844 1.00 0.00 O ATOM 210 CB LYS A 17 6.441 1.906 -0.468 1.00 0.00 C ATOM 211 CG LYS A 17 6.118 3.234 -1.130 1.00 0.00 C ATOM 212 CD LYS A 17 6.016 4.355 -0.110 1.00 0.00 C ATOM 213 CE LYS A 17 5.581 5.660 -0.758 1.00 0.00 C ATOM 214 NZ LYS A 17 5.039 6.622 0.241 1.00 0.00 N ATOM 0 H LYS A 17 4.713 -0.083 -1.403 1.00 0.00 H new ATOM 0 HA LYS A 17 7.290 1.084 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.638 1.649 0.222 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.348 2.017 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.890 3.475 -1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.178 3.151 -1.676 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.303 4.078 0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.981 4.494 0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.430 6.111 -1.273 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.822 5.455 -1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.754 7.499 -0.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.213 6.203 0.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.771 6.838 0.948 1.00 0.00 H new ATOM 228 N CYS A 18 6.466 -1.223 -0.068 1.00 0.00 N ATOM 229 CA CYS A 18 6.960 -2.393 0.647 1.00 0.00 C ATOM 230 C CYS A 18 6.277 -3.663 0.148 1.00 0.00 C ATOM 231 O CYS A 18 6.933 -4.669 -0.119 1.00 0.00 O ATOM 232 CB CYS A 18 6.728 -2.233 2.151 1.00 0.00 C ATOM 233 SG CYS A 18 4.991 -1.923 2.607 1.00 0.00 S ATOM 0 H CYS A 18 5.460 -1.074 0.012 1.00 0.00 H new ATOM 0 HA CYS A 18 8.030 -2.479 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.070 -3.135 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.341 -1.409 2.517 1.00 0.00 H new ATOM 0 HG CYS A 18 4.549 -0.888 1.956 1.00 0.00 H new ATOM 238 N GLY A 19 4.954 -3.609 0.026 1.00 0.00 N ATOM 239 CA GLY A 19 4.204 -4.760 -0.441 1.00 0.00 C ATOM 240 C GLY A 19 3.215 -5.264 0.591 1.00 0.00 C ATOM 241 O GLY A 19 3.099 -6.470 0.814 1.00 0.00 O ATOM 0 H GLY A 19 4.388 -2.788 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.670 -4.496 -1.353 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.897 -5.561 -0.698 1.00 0.00 H new ATOM 245 N LYS A 20 2.500 -4.340 1.223 1.00 0.00 N ATOM 246 CA LYS A 20 1.515 -4.696 2.238 1.00 0.00 C ATOM 247 C LYS A 20 0.100 -4.625 1.672 1.00 0.00 C ATOM 248 O LYS A 20 -0.105 -4.182 0.542 1.00 0.00 O ATOM 249 CB LYS A 20 1.640 -3.767 3.447 1.00 0.00 C ATOM 250 CG LYS A 20 2.633 -4.253 4.488 1.00 0.00 C ATOM 251 CD LYS A 20 2.014 -5.293 5.407 1.00 0.00 C ATOM 252 CE LYS A 20 3.078 -6.056 6.181 1.00 0.00 C ATOM 253 NZ LYS A 20 3.874 -5.158 7.063 1.00 0.00 N ATOM 0 H LYS A 20 2.584 -3.338 1.050 1.00 0.00 H new ATOM 0 HA LYS A 20 1.710 -5.721 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.941 -2.777 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.661 -3.658 3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.504 -4.679 3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.985 -3.407 5.079 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.334 -4.805 6.105 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.419 -5.992 4.819 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.603 -6.830 6.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.744 -6.561 5.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.542 -5.725 7.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.401 -4.477 6.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.235 -4.644 7.703 1.00 0.00 H new ATOM 267 N GLY A 21 -0.873 -5.062 2.466 1.00 0.00 N ATOM 268 CA GLY A 21 -2.256 -5.037 2.026 1.00 0.00 C ATOM 269 C GLY A 21 -3.177 -4.396 3.046 1.00 0.00 C ATOM 270 O GLY A 21 -3.135 -4.734 4.229 1.00 0.00 O ATOM 0 H GLY A 21 -0.728 -5.433 3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.325 -4.491 1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.590 -6.056 1.829 1.00 0.00 H new ATOM 274 N TYR A 22 -4.009 -3.468 2.588 1.00 0.00 N ATOM 275 CA TYR A 22 -4.942 -2.776 3.469 1.00 0.00 C ATOM 276 C TYR A 22 -6.298 -2.595 2.794 1.00 0.00 C ATOM 277 O TYR A 22 -6.390 -2.039 1.700 1.00 0.00 O ATOM 278 CB TYR A 22 -4.376 -1.414 3.875 1.00 0.00 C ATOM 279 CG TYR A 22 -2.971 -1.482 4.429 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.738 -1.894 5.735 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.877 -1.134 3.647 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.456 -1.958 6.246 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.592 -1.196 4.149 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.386 -1.608 5.449 1.00 0.00 C ATOM 285 OH TYR A 22 0.893 -1.670 5.953 1.00 0.00 O ATOM 0 H TYR A 22 -4.057 -3.177 1.611 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.080 -3.386 4.361 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.384 -0.754 3.008 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.031 -0.966 4.622 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.573 -2.169 6.362 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.034 -0.809 2.629 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.293 -2.280 7.264 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.247 -0.923 3.527 1.00 0.00 H new ATOM 0 HH TYR A 22 1.530 -1.391 5.263 1.00 0.00 H new ATOM 295 N ASN A 23 -7.349 -3.069 3.455 1.00 0.00 N ATOM 296 CA ASN A 23 -8.701 -2.961 2.920 1.00 0.00 C ATOM 297 C ASN A 23 -9.228 -1.536 3.057 1.00 0.00 C ATOM 298 O ASN A 23 -9.866 -1.009 2.147 1.00 0.00 O ATOM 299 CB ASN A 23 -9.637 -3.934 3.641 1.00 0.00 C ATOM 300 CG ASN A 23 -9.145 -5.367 3.572 1.00 0.00 C ATOM 301 OD1 ASN A 23 -9.318 -6.046 2.559 1.00 0.00 O ATOM 302 ND2 ASN A 23 -8.529 -5.834 4.652 1.00 0.00 N ATOM 0 H ASN A 23 -7.290 -3.532 4.362 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.667 -3.217 1.861 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.733 -3.635 4.685 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.631 -3.872 3.199 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.177 -6.791 4.664 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.408 -5.235 5.469 1.00 0.00 H new ATOM 309 N SER A 24 -8.954 -0.917 4.202 1.00 0.00 N ATOM 310 CA SER A 24 -9.403 0.446 4.460 1.00 0.00 C ATOM 311 C SER A 24 -8.381 1.459 3.954 1.00 0.00 C ATOM 312 O SER A 24 -7.211 1.424 4.338 1.00 0.00 O ATOM 313 CB SER A 24 -9.644 0.651 5.957 1.00 0.00 C ATOM 314 OG SER A 24 -10.955 0.256 6.321 1.00 0.00 O ATOM 0 H SER A 24 -8.424 -1.338 4.965 1.00 0.00 H new ATOM 0 HA SER A 24 -10.339 0.602 3.924 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.916 0.075 6.528 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.493 1.700 6.213 1.00 0.00 H new ATOM 0 HG SER A 24 -11.083 0.395 7.283 1.00 0.00 H new ATOM 320 N LYS A 25 -8.830 2.363 3.090 1.00 0.00 N ATOM 321 CA LYS A 25 -7.957 3.388 2.531 1.00 0.00 C ATOM 322 C LYS A 25 -7.294 4.201 3.638 1.00 0.00 C ATOM 323 O LYS A 25 -6.147 4.628 3.506 1.00 0.00 O ATOM 324 CB LYS A 25 -8.751 4.316 1.609 1.00 0.00 C ATOM 325 CG LYS A 25 -9.988 4.909 2.261 1.00 0.00 C ATOM 326 CD LYS A 25 -9.662 6.186 3.017 1.00 0.00 C ATOM 327 CE LYS A 25 -9.759 7.408 2.116 1.00 0.00 C ATOM 328 NZ LYS A 25 -8.520 7.604 1.314 1.00 0.00 N ATOM 0 H LYS A 25 -9.795 2.406 2.761 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.178 2.890 1.953 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.102 5.126 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.050 3.762 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.738 5.118 1.498 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.424 4.181 2.945 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.347 6.297 3.858 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.656 6.118 3.432 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.612 7.299 1.446 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.942 8.294 2.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.447 8.600 1.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.691 7.348 1.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.555 7.000 0.468 1.00 0.00 H new ATOM 342 N PHE A 26 -8.022 4.410 4.730 1.00 0.00 N ATOM 343 CA PHE A 26 -7.503 5.171 5.861 1.00 0.00 C ATOM 344 C PHE A 26 -6.210 4.553 6.385 1.00 0.00 C ATOM 345 O PHE A 26 -5.253 5.261 6.695 1.00 0.00 O ATOM 346 CB PHE A 26 -8.543 5.232 6.981 1.00 0.00 C ATOM 347 CG PHE A 26 -8.167 6.163 8.098 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.336 7.532 7.963 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.645 5.670 9.283 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.989 8.391 8.989 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.298 6.524 10.313 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.471 7.887 10.165 1.00 0.00 C ATOM 0 H PHE A 26 -8.973 4.063 4.856 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.288 6.183 5.518 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.498 5.547 6.562 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.688 4.231 7.386 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.743 7.932 7.046 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.508 4.606 9.403 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.123 9.456 8.870 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.892 6.127 11.232 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.201 8.557 10.968 1.00 0.00 H new ATOM 362 N ASN A 27 -6.191 3.228 6.481 1.00 0.00 N ATOM 363 CA ASN A 27 -5.017 2.514 6.969 1.00 0.00 C ATOM 364 C ASN A 27 -3.801 2.806 6.095 1.00 0.00 C ATOM 365 O ASN A 27 -2.741 3.186 6.594 1.00 0.00 O ATOM 366 CB ASN A 27 -5.286 1.008 7.001 1.00 0.00 C ATOM 367 CG ASN A 27 -6.121 0.595 8.198 1.00 0.00 C ATOM 368 OD1 ASN A 27 -7.297 0.257 8.062 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.515 0.621 9.379 1.00 0.00 N ATOM 0 H ASN A 27 -6.975 2.627 6.227 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.807 2.860 7.981 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.798 0.714 6.085 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.337 0.472 7.021 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.026 0.354 10.220 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.538 0.908 9.445 1.00 0.00 H new ATOM 376 N LEU A 28 -3.961 2.625 4.789 1.00 0.00 N ATOM 377 CA LEU A 28 -2.877 2.870 3.844 1.00 0.00 C ATOM 378 C LEU A 28 -2.473 4.341 3.847 1.00 0.00 C ATOM 379 O LEU A 28 -1.336 4.682 4.174 1.00 0.00 O ATOM 380 CB LEU A 28 -3.298 2.449 2.435 1.00 0.00 C ATOM 381 CG LEU A 28 -2.248 2.629 1.338 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.352 1.403 1.249 1.00 0.00 C ATOM 383 CD2 LEU A 28 -2.916 2.902 -0.001 1.00 0.00 C ATOM 0 H LEU A 28 -4.831 2.309 4.360 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.017 2.276 4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.589 1.399 2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.185 3.018 2.157 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.628 3.488 1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.611 1.550 0.463 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.845 1.253 2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.957 0.526 1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.153 3.027 -0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.561 2.063 -0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.513 3.811 0.069 1.00 0.00 H new ATOM 395 N ASP A 29 -3.412 5.208 3.485 1.00 0.00 N ATOM 396 CA ASP A 29 -3.155 6.643 3.450 1.00 0.00 C ATOM 397 C ASP A 29 -2.222 7.056 4.584 1.00 0.00 C ATOM 398 O ASP A 29 -1.334 7.888 4.398 1.00 0.00 O ATOM 399 CB ASP A 29 -4.469 7.420 3.545 1.00 0.00 C ATOM 400 CG ASP A 29 -4.264 8.848 4.013 1.00 0.00 C ATOM 401 OD1 ASP A 29 -4.125 9.057 5.237 1.00 0.00 O ATOM 402 OD2 ASP A 29 -4.242 9.755 3.156 1.00 0.00 O ATOM 0 H ASP A 29 -4.358 4.942 3.212 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.671 6.878 2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.955 7.427 2.570 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.142 6.908 4.233 1.00 0.00 H new ATOM 407 N MET A 30 -2.430 6.470 5.758 1.00 0.00 N ATOM 408 CA MET A 30 -1.607 6.777 6.922 1.00 0.00 C ATOM 409 C MET A 30 -0.277 6.033 6.859 1.00 0.00 C ATOM 410 O MET A 30 0.791 6.643 6.914 1.00 0.00 O ATOM 411 CB MET A 30 -2.349 6.411 8.209 1.00 0.00 C ATOM 412 CG MET A 30 -3.514 7.336 8.522 1.00 0.00 C ATOM 413 SD MET A 30 -4.015 7.260 10.252 1.00 0.00 S ATOM 414 CE MET A 30 -3.448 8.855 10.839 1.00 0.00 C ATOM 0 H MET A 30 -3.161 5.780 5.929 1.00 0.00 H new ATOM 0 HA MET A 30 -1.404 7.848 6.920 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.719 5.389 8.127 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.646 6.430 9.042 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.237 8.360 8.273 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.362 7.072 7.890 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.686 8.959 11.898 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.370 8.931 10.701 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.943 9.647 10.276 1.00 0.00 H new ATOM 424 N HIS A 31 -0.349 4.710 6.743 1.00 0.00 N ATOM 425 CA HIS A 31 0.850 3.883 6.673 1.00 0.00 C ATOM 426 C HIS A 31 1.871 4.487 5.713 1.00 0.00 C ATOM 427 O HIS A 31 3.064 4.197 5.799 1.00 0.00 O ATOM 428 CB HIS A 31 0.492 2.465 6.228 1.00 0.00 C ATOM 429 CG HIS A 31 1.676 1.653 5.802 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.503 1.002 6.693 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.170 1.387 4.570 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.454 0.372 6.028 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.275 0.590 4.737 1.00 0.00 N ATOM 0 H HIS A 31 -1.224 4.189 6.696 1.00 0.00 H new ATOM 0 HA HIS A 31 1.292 3.843 7.668 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.013 1.953 7.047 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.216 2.521 5.401 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.397 1.006 7.707 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.769 1.737 3.630 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.244 -0.221 6.465 1.00 0.00 H new ATOM 441 N GLN A 32 1.394 5.326 4.800 1.00 0.00 N ATOM 442 CA GLN A 32 2.265 5.969 3.823 1.00 0.00 C ATOM 443 C GLN A 32 3.365 6.765 4.517 1.00 0.00 C ATOM 444 O GLN A 32 4.523 6.742 4.097 1.00 0.00 O ATOM 445 CB GLN A 32 1.452 6.888 2.909 1.00 0.00 C ATOM 446 CG GLN A 32 0.707 6.148 1.810 1.00 0.00 C ATOM 447 CD GLN A 32 0.119 7.084 0.772 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.713 8.109 0.437 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.054 6.735 0.257 1.00 0.00 N ATOM 0 H GLN A 32 0.409 5.577 4.716 1.00 0.00 H new ATOM 0 HA GLN A 32 2.731 5.190 3.220 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.734 7.444 3.512 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.121 7.619 2.455 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.387 5.451 1.321 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.093 5.555 2.254 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.511 5.876 0.564 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.498 7.326 -0.446 1.00 0.00 H new ATOM 458 N LYS A 33 2.997 7.470 5.581 1.00 0.00 N ATOM 459 CA LYS A 33 3.952 8.274 6.335 1.00 0.00 C ATOM 460 C LYS A 33 5.081 7.406 6.882 1.00 0.00 C ATOM 461 O LYS A 33 6.126 7.914 7.289 1.00 0.00 O ATOM 462 CB LYS A 33 3.247 8.996 7.485 1.00 0.00 C ATOM 463 CG LYS A 33 2.969 8.105 8.683 1.00 0.00 C ATOM 464 CD LYS A 33 2.643 8.923 9.922 1.00 0.00 C ATOM 465 CE LYS A 33 1.843 8.112 10.930 1.00 0.00 C ATOM 466 NZ LYS A 33 2.110 8.547 12.329 1.00 0.00 N ATOM 0 H LYS A 33 2.043 7.501 5.941 1.00 0.00 H new ATOM 0 HA LYS A 33 4.380 9.013 5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.860 9.839 7.804 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.305 9.407 7.122 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.137 7.438 8.457 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.837 7.476 8.879 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.567 9.270 10.384 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.077 9.810 9.636 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.779 8.213 10.715 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.091 7.056 10.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.546 7.970 12.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.121 8.427 12.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.850 9.548 12.437 1.00 0.00 H new ATOM 480 N VAL A 34 4.865 6.095 6.887 1.00 0.00 N ATOM 481 CA VAL A 34 5.865 5.157 7.382 1.00 0.00 C ATOM 482 C VAL A 34 7.143 5.228 6.552 1.00 0.00 C ATOM 483 O VAL A 34 8.249 5.231 7.094 1.00 0.00 O ATOM 484 CB VAL A 34 5.336 3.711 7.365 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.391 2.749 7.889 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.055 3.604 8.179 1.00 0.00 C ATOM 0 H VAL A 34 4.006 5.658 6.554 1.00 0.00 H new ATOM 0 HA VAL A 34 6.085 5.443 8.410 1.00 0.00 H new ATOM 0 HB VAL A 34 5.110 3.438 6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.998 1.732 7.869 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.280 2.807 7.261 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.652 3.017 8.913 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.694 2.576 8.157 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.254 3.896 9.210 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.298 4.263 7.754 1.00 0.00 H new ATOM 496 N HIS A 35 6.983 5.286 5.234 1.00 0.00 N ATOM 497 CA HIS A 35 8.124 5.358 4.328 1.00 0.00 C ATOM 498 C HIS A 35 8.521 6.808 4.068 1.00 0.00 C ATOM 499 O HIS A 35 8.166 7.386 3.040 1.00 0.00 O ATOM 500 CB HIS A 35 7.799 4.662 3.007 1.00 0.00 C ATOM 501 CG HIS A 35 7.110 3.343 3.179 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.776 2.187 3.529 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.808 3.000 3.047 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.912 1.190 3.605 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.710 1.657 3.317 1.00 0.00 N ATOM 0 H HIS A 35 6.075 5.285 4.769 1.00 0.00 H new ATOM 0 HA HIS A 35 8.964 4.849 4.801 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.168 5.317 2.406 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.723 4.510 2.449 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.996 3.660 2.779 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.148 0.167 3.859 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.850 1.109 3.298 1.00 0.00 H new