USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 125:sc= 2.68 USER MOD Set 1.2: A 15 CYS SG : rot -39:sc= 2.28 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 135:sc= 1.38 (180deg=-0.282) USER MOD Set 1.4: A 19 TYR OH : rot 165:sc= 0 USER MOD Set 1.5: A 28 HIS : no HE2:sc= 0.498 K(o=7.3,f=1.7) USER MOD Set 1.6: A 33 HIS : no HD1:sc= 0.436 K(o=7.3,f=0.31) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.00462 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 1.06 (180deg=0.979) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 172:sc= 0 (180deg=-0.0628) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.624 -4.173 -1.334 1.00 0.00 N ATOM 127 CA HIS A 11 0.471 -4.639 -0.482 1.00 0.00 C ATOM 128 C HIS A 11 1.825 -3.989 -0.825 1.00 0.00 C ATOM 129 O HIS A 11 2.070 -3.580 -1.964 1.00 0.00 O ATOM 130 CB HIS A 11 0.549 -6.175 -0.532 1.00 0.00 C ATOM 131 CG HIS A 11 0.874 -6.734 -1.896 1.00 0.00 C ATOM 132 ND1 HIS A 11 -0.026 -6.994 -2.905 1.00 0.00 N ATOM 133 CD2 HIS A 11 2.115 -7.078 -2.363 1.00 0.00 C ATOM 134 CE1 HIS A 11 0.652 -7.481 -3.957 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.966 -7.553 -3.675 1.00 0.00 N ATOM 0 HA HIS A 11 0.250 -4.325 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.306 -6.512 0.176 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.404 -6.587 -0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.044 -6.998 -1.818 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.206 -7.773 -4.896 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.706 -7.887 -4.292 1.00 0.00 H new ATOM 143 N CYS A 12 2.708 -3.912 0.172 1.00 0.00 N ATOM 144 CA CYS A 12 4.046 -3.341 0.077 1.00 0.00 C ATOM 145 C CYS A 12 4.975 -4.171 -0.826 1.00 0.00 C ATOM 146 O CYS A 12 5.040 -5.403 -0.737 1.00 0.00 O ATOM 147 CB CYS A 12 4.589 -3.177 1.501 1.00 0.00 C ATOM 148 SG CYS A 12 6.197 -2.350 1.434 1.00 0.00 S ATOM 0 H CYS A 12 2.498 -4.262 1.107 1.00 0.00 H new ATOM 0 HA CYS A 12 3.998 -2.365 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.892 -2.595 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.688 -4.151 1.980 1.00 0.00 H new ATOM 0 HG CYS A 12 6.175 -1.296 2.195 1.00 0.00 H new ATOM 153 N ARG A 13 5.735 -3.466 -1.672 1.00 0.00 N ATOM 154 CA ARG A 13 6.758 -4.022 -2.576 1.00 0.00 C ATOM 155 C ARG A 13 8.102 -4.275 -1.874 1.00 0.00 C ATOM 156 O ARG A 13 9.003 -4.858 -2.479 1.00 0.00 O ATOM 157 CB ARG A 13 6.916 -3.072 -3.788 1.00 0.00 C ATOM 158 CG ARG A 13 6.752 -3.724 -5.161 1.00 0.00 C ATOM 159 CD ARG A 13 7.744 -4.841 -5.470 1.00 0.00 C ATOM 160 NE ARG A 13 9.149 -4.427 -5.286 1.00 0.00 N ATOM 161 CZ ARG A 13 9.958 -3.854 -6.156 1.00 0.00 C ATOM 162 NH1 ARG A 13 9.588 -3.573 -7.375 1.00 0.00 N ATOM 163 NH2 ARG A 13 11.174 -3.545 -5.812 1.00 0.00 N ATOM 0 H ARG A 13 5.654 -2.452 -1.752 1.00 0.00 H new ATOM 0 HA ARG A 13 6.423 -5.002 -2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.184 -2.270 -3.696 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.902 -2.611 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.741 -4.125 -5.237 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.847 -2.953 -5.926 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.535 -5.695 -4.826 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.600 -5.174 -6.498 1.00 0.00 H new ATOM 0 HE ARG A 13 9.547 -4.608 -4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.643 -3.797 -7.685 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.244 -3.129 -8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.504 -3.746 -4.868 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.798 -3.102 -6.486 1.00 0.00 H new ATOM 177 N PHE A 14 8.253 -3.835 -0.621 1.00 0.00 N ATOM 178 CA PHE A 14 9.540 -3.796 0.091 1.00 0.00 C ATOM 179 C PHE A 14 9.540 -4.542 1.440 1.00 0.00 C ATOM 180 O PHE A 14 10.588 -5.056 1.839 1.00 0.00 O ATOM 181 CB PHE A 14 9.942 -2.324 0.275 1.00 0.00 C ATOM 182 CG PHE A 14 9.863 -1.478 -0.988 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.905 -1.514 -1.932 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.728 -0.678 -1.231 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.816 -0.752 -3.111 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.640 0.086 -2.407 1.00 0.00 C ATOM 187 CZ PHE A 14 9.684 0.049 -3.348 1.00 0.00 C ATOM 0 H PHE A 14 7.473 -3.490 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 14 10.271 -4.329 -0.518 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.299 -1.879 1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.962 -2.286 0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.775 -2.128 -1.751 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.923 -0.652 -0.511 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.617 -0.782 -3.835 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.771 0.701 -2.588 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.617 0.635 -4.253 1.00 0.00 H new ATOM 197 N CYS A 15 8.389 -4.631 2.125 1.00 0.00 N ATOM 198 CA CYS A 15 8.227 -5.346 3.404 1.00 0.00 C ATOM 199 C CYS A 15 6.940 -6.209 3.513 1.00 0.00 C ATOM 200 O CYS A 15 6.612 -6.714 4.591 1.00 0.00 O ATOM 201 CB CYS A 15 8.461 -4.369 4.570 1.00 0.00 C ATOM 202 SG CYS A 15 7.105 -3.182 4.773 1.00 0.00 S ATOM 0 H CYS A 15 7.525 -4.199 1.799 1.00 0.00 H new ATOM 0 HA CYS A 15 8.998 -6.114 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.584 -4.935 5.493 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.391 -3.826 4.402 1.00 0.00 H new ATOM 0 HG CYS A 15 6.685 -2.799 3.604 1.00 0.00 H new ATOM 207 N LYS A 16 6.241 -6.416 2.383 1.00 0.00 N ATOM 208 CA LYS A 16 5.123 -7.365 2.166 1.00 0.00 C ATOM 209 C LYS A 16 3.868 -7.217 3.054 1.00 0.00 C ATOM 210 O LYS A 16 3.000 -8.095 3.036 1.00 0.00 O ATOM 211 CB LYS A 16 5.665 -8.810 2.109 1.00 0.00 C ATOM 212 CG LYS A 16 6.629 -9.008 0.930 1.00 0.00 C ATOM 213 CD LYS A 16 7.145 -10.452 0.875 1.00 0.00 C ATOM 214 CE LYS A 16 8.120 -10.642 -0.295 1.00 0.00 C ATOM 215 NZ LYS A 16 7.425 -10.726 -1.608 1.00 0.00 N ATOM 0 H LYS A 16 6.453 -5.890 1.535 1.00 0.00 H new ATOM 0 HA LYS A 16 4.709 -7.083 1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.178 -9.043 3.042 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.832 -9.508 2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.122 -8.764 -0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.470 -8.321 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.643 -10.700 1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.305 -11.139 0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.826 -9.812 -0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.701 -11.551 -0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.127 -10.854 -2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.770 -11.534 -1.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.892 -9.849 -1.775 1.00 0.00 H new ATOM 229 N LYS A 17 3.723 -6.112 3.795 1.00 0.00 N ATOM 230 CA LYS A 17 2.498 -5.763 4.550 1.00 0.00 C ATOM 231 C LYS A 17 1.338 -5.382 3.629 1.00 0.00 C ATOM 232 O LYS A 17 1.553 -5.125 2.447 1.00 0.00 O ATOM 233 CB LYS A 17 2.766 -4.600 5.505 1.00 0.00 C ATOM 234 CG LYS A 17 3.805 -4.947 6.583 1.00 0.00 C ATOM 235 CD LYS A 17 4.281 -3.690 7.327 1.00 0.00 C ATOM 236 CE LYS A 17 5.465 -3.979 8.262 1.00 0.00 C ATOM 237 NZ LYS A 17 6.659 -4.472 7.523 1.00 0.00 N ATOM 0 H LYS A 17 4.464 -5.418 3.893 1.00 0.00 H new ATOM 0 HA LYS A 17 2.217 -6.654 5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.114 -3.739 4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.833 -4.307 5.986 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.373 -5.651 7.294 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.658 -5.444 6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.571 -2.929 6.602 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.455 -3.279 7.907 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.726 -3.071 8.806 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.167 -4.720 9.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.508 -3.982 7.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.764 -5.495 7.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.541 -4.284 6.507 1.00 0.00 H new ATOM 251 N LYS A 18 0.116 -5.308 4.170 1.00 0.00 N ATOM 252 CA LYS A 18 -1.117 -5.038 3.409 1.00 0.00 C ATOM 253 C LYS A 18 -2.017 -3.973 4.038 1.00 0.00 C ATOM 254 O LYS A 18 -1.950 -3.741 5.247 1.00 0.00 O ATOM 255 CB LYS A 18 -1.795 -6.386 3.123 1.00 0.00 C ATOM 256 CG LYS A 18 -2.632 -7.047 4.240 1.00 0.00 C ATOM 257 CD LYS A 18 -4.025 -6.453 4.544 1.00 0.00 C ATOM 258 CE LYS A 18 -4.902 -6.173 3.312 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.339 -7.414 2.619 1.00 0.00 N ATOM 0 H LYS A 18 -0.050 -5.436 5.168 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.869 -4.569 2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.445 -6.252 2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.017 -7.092 2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.765 -8.098 3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.047 -7.017 5.159 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.559 -7.139 5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.893 -5.522 5.095 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.781 -5.606 3.619 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.348 -5.548 2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.926 -7.165 1.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.504 -7.945 2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.893 -8.001 3.275 1.00 0.00 H new ATOM 273 N TYR A 19 -2.869 -3.353 3.217 1.00 0.00 N ATOM 274 CA TYR A 19 -3.734 -2.229 3.607 1.00 0.00 C ATOM 275 C TYR A 19 -5.183 -2.365 3.108 1.00 0.00 C ATOM 276 O TYR A 19 -5.488 -3.154 2.211 1.00 0.00 O ATOM 277 CB TYR A 19 -3.079 -0.914 3.144 1.00 0.00 C ATOM 278 CG TYR A 19 -1.808 -0.601 3.914 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.899 0.009 5.180 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.553 -1.008 3.419 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.743 0.197 5.959 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.609 -0.824 4.196 1.00 0.00 C ATOM 283 CZ TYR A 19 0.510 -0.234 5.477 1.00 0.00 C ATOM 284 OH TYR A 19 1.609 -0.102 6.267 1.00 0.00 O ATOM 0 H TYR A 19 -2.981 -3.622 2.240 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.821 -2.230 4.694 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.850 -0.980 2.080 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.787 -0.095 3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.859 0.333 5.554 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.481 -1.462 2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.815 0.672 6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.571 -1.133 3.814 1.00 0.00 H new ATOM 0 HH TYR A 19 2.338 -0.650 5.908 1.00 0.00 H new ATOM 294 N SER A 20 -6.091 -1.594 3.715 1.00 0.00 N ATOM 295 CA SER A 20 -7.526 -1.535 3.386 1.00 0.00 C ATOM 296 C SER A 20 -7.881 -0.486 2.319 1.00 0.00 C ATOM 297 O SER A 20 -8.966 -0.545 1.737 1.00 0.00 O ATOM 298 CB SER A 20 -8.329 -1.285 4.669 1.00 0.00 C ATOM 299 OG SER A 20 -7.861 -0.116 5.328 1.00 0.00 O ATOM 0 H SER A 20 -5.840 -0.968 4.480 1.00 0.00 H new ATOM 0 HA SER A 20 -7.789 -2.498 2.948 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.386 -1.175 4.428 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.241 -2.144 5.334 1.00 0.00 H new ATOM 0 HG SER A 20 -8.384 0.031 6.144 1.00 0.00 H new ATOM 305 N ASP A 21 -6.969 0.446 2.026 1.00 0.00 N ATOM 306 CA ASP A 21 -7.065 1.430 0.941 1.00 0.00 C ATOM 307 C ASP A 21 -5.652 1.798 0.439 1.00 0.00 C ATOM 308 O ASP A 21 -4.674 1.724 1.190 1.00 0.00 O ATOM 309 CB ASP A 21 -7.846 2.668 1.429 1.00 0.00 C ATOM 310 CG ASP A 21 -8.475 3.499 0.297 1.00 0.00 C ATOM 311 OD1 ASP A 21 -8.088 3.353 -0.888 1.00 0.00 O ATOM 312 OD2 ASP A 21 -9.349 4.348 0.589 1.00 0.00 O ATOM 0 H ASP A 21 -6.106 0.540 2.561 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.611 1.003 0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.634 2.343 2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.174 3.306 2.003 1.00 0.00 H new ATOM 317 N VAL A 22 -5.525 2.201 -0.828 1.00 0.00 N ATOM 318 CA VAL A 22 -4.227 2.461 -1.484 1.00 0.00 C ATOM 319 C VAL A 22 -3.477 3.647 -0.878 1.00 0.00 C ATOM 320 O VAL A 22 -2.247 3.669 -0.871 1.00 0.00 O ATOM 321 CB VAL A 22 -4.417 2.651 -3.002 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.111 3.964 -3.392 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.096 2.529 -3.766 1.00 0.00 C ATOM 0 H VAL A 22 -6.326 2.360 -1.440 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.606 1.582 -1.309 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.083 1.838 -3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.205 4.018 -4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.102 4.000 -2.940 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.519 4.808 -3.037 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.278 2.670 -4.832 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.400 3.290 -3.413 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.669 1.540 -3.598 1.00 0.00 H new ATOM 333 N LYS A 23 -4.198 4.628 -0.322 1.00 0.00 N ATOM 334 CA LYS A 23 -3.586 5.856 0.197 1.00 0.00 C ATOM 335 C LYS A 23 -2.744 5.580 1.448 1.00 0.00 C ATOM 336 O LYS A 23 -1.681 6.172 1.617 1.00 0.00 O ATOM 337 CB LYS A 23 -4.629 6.964 0.452 1.00 0.00 C ATOM 338 CG LYS A 23 -5.508 7.306 -0.768 1.00 0.00 C ATOM 339 CD LYS A 23 -6.844 6.550 -0.738 1.00 0.00 C ATOM 340 CE LYS A 23 -7.612 6.677 -2.058 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.827 5.825 -2.039 1.00 0.00 N ATOM 0 H LYS A 23 -5.212 4.594 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.914 6.225 -0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.275 6.656 1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.110 7.867 0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.698 8.379 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.971 7.059 -1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.659 5.497 -0.528 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.459 6.934 0.076 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.893 7.717 -2.223 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.969 6.385 -2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.289 5.858 -2.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.560 4.844 -1.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.485 6.175 -1.314 1.00 0.00 H new ATOM 355 N ASN A 24 -3.169 4.622 2.277 1.00 0.00 N ATOM 356 CA ASN A 24 -2.414 4.154 3.443 1.00 0.00 C ATOM 357 C ASN A 24 -1.123 3.424 3.030 1.00 0.00 C ATOM 358 O ASN A 24 -0.079 3.638 3.646 1.00 0.00 O ATOM 359 CB ASN A 24 -3.324 3.256 4.300 1.00 0.00 C ATOM 360 CG ASN A 24 -4.512 4.010 4.872 1.00 0.00 C ATOM 361 OD1 ASN A 24 -5.591 4.046 4.297 1.00 0.00 O ATOM 362 ND2 ASN A 24 -4.350 4.662 6.001 1.00 0.00 N ATOM 0 H ASN A 24 -4.061 4.143 2.155 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.102 5.015 4.034 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.683 2.424 3.694 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.742 2.828 5.116 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.123 5.197 6.396 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.451 4.633 6.482 1.00 0.00 H new ATOM 369 N LEU A 25 -1.161 2.639 1.945 1.00 0.00 N ATOM 370 CA LEU A 25 0.033 2.025 1.357 1.00 0.00 C ATOM 371 C LEU A 25 0.998 3.084 0.793 1.00 0.00 C ATOM 372 O LEU A 25 2.200 3.010 1.037 1.00 0.00 O ATOM 373 CB LEU A 25 -0.394 1.000 0.287 1.00 0.00 C ATOM 374 CG LEU A 25 0.780 0.383 -0.496 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.769 -0.365 0.397 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.251 -0.598 -1.535 1.00 0.00 C ATOM 0 H LEU A 25 -2.024 2.412 1.450 1.00 0.00 H new ATOM 0 HA LEU A 25 0.584 1.501 2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.956 0.200 0.769 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.071 1.485 -0.416 1.00 0.00 H new ATOM 0 HG LEU A 25 1.305 1.216 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.572 -0.776 -0.214 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.188 0.323 1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.253 -1.176 0.911 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.086 -1.031 -2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.305 -1.392 -1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.407 -0.074 -2.228 1.00 0.00 H new ATOM 388 N ILE A 26 0.494 4.104 0.092 1.00 0.00 N ATOM 389 CA ILE A 26 1.326 5.195 -0.445 1.00 0.00 C ATOM 390 C ILE A 26 1.983 5.993 0.695 1.00 0.00 C ATOM 391 O ILE A 26 3.189 6.244 0.647 1.00 0.00 O ATOM 392 CB ILE A 26 0.501 6.067 -1.419 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.196 5.248 -2.697 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.250 7.362 -1.789 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.851 5.884 -3.618 1.00 0.00 C ATOM 0 H ILE A 26 -0.499 4.200 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 26 2.147 4.776 -1.026 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.429 6.353 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.121 5.112 -3.257 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.148 4.256 -2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.641 7.951 -2.475 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.443 7.941 -0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.196 7.111 -2.268 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.005 5.246 -4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.791 5.994 -3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.502 6.864 -3.943 1.00 0.00 H new ATOM 407 N LYS A 27 1.242 6.314 1.764 1.00 0.00 N ATOM 408 CA LYS A 27 1.791 6.951 2.978 1.00 0.00 C ATOM 409 C LYS A 27 2.842 6.075 3.673 1.00 0.00 C ATOM 410 O LYS A 27 3.877 6.592 4.086 1.00 0.00 O ATOM 411 CB LYS A 27 0.650 7.321 3.940 1.00 0.00 C ATOM 412 CG LYS A 27 -0.143 8.537 3.435 1.00 0.00 C ATOM 413 CD LYS A 27 -1.337 8.838 4.352 1.00 0.00 C ATOM 414 CE LYS A 27 -2.094 10.069 3.838 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.237 10.419 4.723 1.00 0.00 N ATOM 0 H LYS A 27 0.238 6.140 1.815 1.00 0.00 H new ATOM 0 HA LYS A 27 2.304 7.862 2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.021 6.470 4.054 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.060 7.537 4.926 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.511 9.407 3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.497 8.349 2.422 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.006 7.978 4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.989 9.013 5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.411 10.916 3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.460 9.877 2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.725 11.256 4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.901 9.620 4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.885 10.627 5.679 1.00 0.00 H new ATOM 429 N HIS A 28 2.636 4.758 3.735 1.00 0.00 N ATOM 430 CA HIS A 28 3.625 3.799 4.242 1.00 0.00 C ATOM 431 C HIS A 28 4.917 3.791 3.406 1.00 0.00 C ATOM 432 O HIS A 28 6.013 3.874 3.962 1.00 0.00 O ATOM 433 CB HIS A 28 2.983 2.404 4.299 1.00 0.00 C ATOM 434 CG HIS A 28 3.975 1.292 4.508 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.534 0.927 5.706 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.533 0.502 3.539 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.403 -0.066 5.481 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.447 -0.373 4.162 1.00 0.00 N ATOM 0 H HIS A 28 1.767 4.320 3.431 1.00 0.00 H new ATOM 0 HA HIS A 28 3.922 4.105 5.245 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.251 2.383 5.106 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.440 2.225 3.371 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.323 1.342 6.614 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.312 0.542 2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.988 -0.555 6.245 1.00 0.00 H new ATOM 446 N ILE A 29 4.812 3.752 2.072 1.00 0.00 N ATOM 447 CA ILE A 29 5.968 3.799 1.161 1.00 0.00 C ATOM 448 C ILE A 29 6.726 5.128 1.323 1.00 0.00 C ATOM 449 O ILE A 29 7.951 5.120 1.441 1.00 0.00 O ATOM 450 CB ILE A 29 5.513 3.540 -0.296 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.980 2.097 -0.474 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.659 3.774 -1.298 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.130 1.919 -1.741 1.00 0.00 C ATOM 0 H ILE A 29 3.916 3.686 1.588 1.00 0.00 H new ATOM 0 HA ILE A 29 6.668 3.005 1.420 1.00 0.00 H new ATOM 0 HB ILE A 29 4.710 4.249 -0.499 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.823 1.407 -0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.383 1.827 0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.302 3.583 -2.310 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.003 4.806 -1.223 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.484 3.099 -1.071 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.787 0.886 -1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.268 2.585 -1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.730 2.159 -2.619 1.00 0.00 H new ATOM 465 N ARG A 30 6.017 6.259 1.421 1.00 0.00 N ATOM 466 CA ARG A 30 6.607 7.595 1.650 1.00 0.00 C ATOM 467 C ARG A 30 7.228 7.778 3.045 1.00 0.00 C ATOM 468 O ARG A 30 8.037 8.687 3.225 1.00 0.00 O ATOM 469 CB ARG A 30 5.542 8.672 1.379 1.00 0.00 C ATOM 470 CG ARG A 30 5.208 8.791 -0.118 1.00 0.00 C ATOM 471 CD ARG A 30 4.058 9.779 -0.338 1.00 0.00 C ATOM 472 NE ARG A 30 3.727 9.908 -1.771 1.00 0.00 N ATOM 473 CZ ARG A 30 2.749 10.626 -2.293 1.00 0.00 C ATOM 474 NH1 ARG A 30 1.939 11.337 -1.559 1.00 0.00 N ATOM 475 NH2 ARG A 30 2.561 10.645 -3.581 1.00 0.00 N ATOM 0 H ARG A 30 5.000 6.278 1.343 1.00 0.00 H new ATOM 0 HA ARG A 30 7.439 7.698 0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.635 8.433 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.897 9.634 1.748 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.089 9.122 -0.667 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.935 7.813 -0.514 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.178 9.444 0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.332 10.755 0.063 1.00 0.00 H new ATOM 0 HE ARG A 30 4.314 9.390 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.049 11.351 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.195 11.879 -1.999 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.171 10.103 -4.193 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.804 11.202 -3.978 1.00 0.00 H new ATOM 489 N ASP A 31 6.890 6.928 4.017 1.00 0.00 N ATOM 490 CA ASP A 31 7.432 6.965 5.384 1.00 0.00 C ATOM 491 C ASP A 31 8.611 5.997 5.608 1.00 0.00 C ATOM 492 O ASP A 31 9.575 6.358 6.287 1.00 0.00 O ATOM 493 CB ASP A 31 6.293 6.694 6.377 1.00 0.00 C ATOM 494 CG ASP A 31 6.752 6.865 7.835 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.972 8.022 8.267 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.871 5.849 8.560 1.00 0.00 O ATOM 0 H ASP A 31 6.216 6.176 3.876 1.00 0.00 H new ATOM 0 HA ASP A 31 7.847 7.960 5.549 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.465 7.374 6.175 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.917 5.681 6.231 1.00 0.00 H new ATOM 501 N MET A 32 8.560 4.786 5.033 1.00 0.00 N ATOM 502 CA MET A 32 9.535 3.708 5.286 1.00 0.00 C ATOM 503 C MET A 32 10.456 3.372 4.099 1.00 0.00 C ATOM 504 O MET A 32 11.518 2.780 4.306 1.00 0.00 O ATOM 505 CB MET A 32 8.801 2.436 5.748 1.00 0.00 C ATOM 506 CG MET A 32 7.976 2.653 7.024 1.00 0.00 C ATOM 507 SD MET A 32 7.521 1.147 7.930 1.00 0.00 S ATOM 508 CE MET A 32 9.123 0.684 8.648 1.00 0.00 C ATOM 0 H MET A 32 7.831 4.522 4.370 1.00 0.00 H new ATOM 0 HA MET A 32 10.191 4.090 6.068 1.00 0.00 H new ATOM 0 HB2 MET A 32 8.143 2.092 4.950 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.530 1.645 5.923 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.540 3.302 7.694 1.00 0.00 H new ATOM 0 HG3 MET A 32 7.063 3.186 6.758 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.984 -0.140 9.348 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.802 0.374 7.853 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.547 1.539 9.174 1.00 0.00 H new ATOM 518 N HIS A 33 10.067 3.721 2.869 1.00 0.00 N ATOM 519 CA HIS A 33 10.718 3.289 1.619 1.00 0.00 C ATOM 520 C HIS A 33 10.868 4.457 0.615 1.00 0.00 C ATOM 521 O HIS A 33 10.750 4.279 -0.601 1.00 0.00 O ATOM 522 CB HIS A 33 9.934 2.105 1.015 1.00 0.00 C ATOM 523 CG HIS A 33 9.520 1.024 1.987 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.335 0.306 2.831 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.243 0.581 2.190 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.576 -0.547 3.536 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.278 -0.436 3.171 1.00 0.00 N ATOM 0 H HIS A 33 9.266 4.331 2.706 1.00 0.00 H new ATOM 0 HA HIS A 33 11.730 2.956 1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.038 2.496 0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.544 1.651 0.234 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.359 0.945 1.687 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.949 -1.226 4.288 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.489 -0.974 3.529 1.00 0.00 H new