USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 220 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 90:sc= 0.753 USER MOD Set 1.2: A 15 CYS SG : rot -58:sc= -1.61 USER MOD Set 1.3: A 19 TYR OH : rot 43:sc= 0.718 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.752 K(o=-2.6,f=-8.2) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -3.17! C(o=-2.6!,f=-4.9!) USER MOD Set 2.1: A 18 LYS NZ :NH3+ 170:sc= 0.0115 (180deg=0) USER MOD Set 2.2: A 20 SER OG : rot 180:sc= 0.00847 USER MOD Single : A 10 GLN : amide:sc=-0.00445 X(o=-0.0045,f=-0.0068) USER MOD Single : A 11 HIS : no HD1:sc= -1.16 X(o=-1.2,f=-0.8) USER MOD Single : A 16 LYS NZ :NH3+ 146:sc= -1.47 (180deg=-3.19!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.47 K(o=-1.5,f=-3.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -4.976 -7.985 -6.847 1.00 0.00 N ATOM 108 CA GLN A 10 -4.279 -6.715 -6.686 1.00 0.00 C ATOM 109 C GLN A 10 -2.995 -6.896 -5.884 1.00 0.00 C ATOM 110 O GLN A 10 -3.033 -7.176 -4.685 1.00 0.00 O ATOM 111 CB GLN A 10 -5.186 -5.695 -5.995 1.00 0.00 C ATOM 112 CG GLN A 10 -6.108 -4.955 -6.951 1.00 0.00 C ATOM 113 CD GLN A 10 -7.292 -5.796 -7.389 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.143 -6.160 -6.577 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.352 -6.108 -8.678 1.00 0.00 N ATOM 0 HA GLN A 10 -4.017 -6.345 -7.677 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.789 -6.207 -5.245 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.567 -4.970 -5.466 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.471 -4.047 -6.470 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.542 -4.646 -7.830 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.624 -5.785 -9.315 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.126 -6.671 -9.031 1.00 0.00 H new ATOM 124 N HIS A 11 -1.857 -6.734 -6.553 1.00 0.00 N ATOM 125 CA HIS A 11 -0.560 -6.879 -5.901 1.00 0.00 C ATOM 126 C HIS A 11 0.334 -5.679 -6.197 1.00 0.00 C ATOM 127 O HIS A 11 0.887 -5.559 -7.291 1.00 0.00 O ATOM 128 CB HIS A 11 0.124 -8.166 -6.363 1.00 0.00 C ATOM 129 CG HIS A 11 0.325 -8.239 -7.845 1.00 0.00 C ATOM 130 ND1 HIS A 11 -0.672 -8.609 -8.723 1.00 0.00 N ATOM 131 CD2 HIS A 11 1.417 -7.985 -8.604 1.00 0.00 C ATOM 132 CE1 HIS A 11 -0.202 -8.581 -9.957 1.00 0.00 C ATOM 133 NE2 HIS A 11 1.064 -8.206 -9.913 1.00 0.00 N ATOM 0 H HIS A 11 -1.807 -6.503 -7.545 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.725 -6.930 -4.825 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.092 -8.251 -5.869 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.473 -9.020 -6.043 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.386 -7.668 -8.247 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.758 -8.824 -10.850 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.679 -8.098 -10.720 1.00 0.00 H new ATOM 141 N CYS A 12 0.471 -4.793 -5.217 1.00 0.00 N ATOM 142 CA CYS A 12 1.296 -3.601 -5.371 1.00 0.00 C ATOM 143 C CYS A 12 2.591 -3.929 -6.109 1.00 0.00 C ATOM 144 O CYS A 12 3.354 -4.799 -5.689 1.00 0.00 O ATOM 145 CB CYS A 12 1.615 -2.995 -4.004 1.00 0.00 C ATOM 146 SG CYS A 12 2.065 -1.231 -4.059 1.00 0.00 S ATOM 0 H CYS A 12 0.020 -4.878 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 12 0.735 -2.875 -5.960 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.749 -3.118 -3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.435 -3.554 -3.553 1.00 0.00 H new ATOM 0 HG CYS A 12 0.993 -0.506 -3.934 1.00 0.00 H new ATOM 151 N ARG A 13 2.833 -3.225 -7.210 1.00 0.00 N ATOM 152 CA ARG A 13 4.034 -3.441 -8.007 1.00 0.00 C ATOM 153 C ARG A 13 5.208 -2.643 -7.448 1.00 0.00 C ATOM 154 O ARG A 13 6.148 -2.312 -8.170 1.00 0.00 O ATOM 155 CB ARG A 13 3.784 -3.047 -9.464 1.00 0.00 C ATOM 156 CG ARG A 13 4.785 -3.647 -10.438 1.00 0.00 C ATOM 157 CD ARG A 13 4.626 -3.060 -11.832 1.00 0.00 C ATOM 158 NE ARG A 13 3.359 -3.447 -12.447 1.00 0.00 N ATOM 159 CZ ARG A 13 3.158 -3.474 -13.760 1.00 0.00 C ATOM 160 NH1 ARG A 13 4.135 -3.139 -14.591 1.00 0.00 N ATOM 161 NH2 ARG A 13 1.977 -3.838 -14.244 1.00 0.00 N ATOM 0 H ARG A 13 2.213 -2.500 -7.570 1.00 0.00 H new ATOM 0 HA ARG A 13 4.283 -4.501 -7.962 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.780 -3.361 -9.749 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.815 -1.961 -9.548 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.798 -3.465 -10.079 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.651 -4.728 -10.480 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.685 -1.973 -11.777 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.451 -3.392 -12.462 1.00 0.00 H new ATOM 0 HE ARG A 13 2.587 -3.711 -11.835 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.044 -2.859 -14.223 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.977 -3.161 -15.599 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.223 -4.097 -13.608 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.823 -3.858 -15.252 1.00 0.00 H new ATOM 175 N PHE A 14 5.147 -2.336 -6.156 1.00 0.00 N ATOM 176 CA PHE A 14 6.204 -1.576 -5.499 1.00 0.00 C ATOM 177 C PHE A 14 6.687 -2.291 -4.241 1.00 0.00 C ATOM 178 O PHE A 14 7.886 -2.504 -4.056 1.00 0.00 O ATOM 179 CB PHE A 14 5.706 -0.173 -5.144 1.00 0.00 C ATOM 180 CG PHE A 14 5.210 0.606 -6.328 1.00 0.00 C ATOM 181 CD1 PHE A 14 3.996 0.295 -6.920 1.00 0.00 C ATOM 182 CD2 PHE A 14 5.959 1.648 -6.851 1.00 0.00 C ATOM 183 CE1 PHE A 14 3.537 1.010 -8.010 1.00 0.00 C ATOM 184 CE2 PHE A 14 5.505 2.367 -7.941 1.00 0.00 C ATOM 185 CZ PHE A 14 4.293 2.046 -8.522 1.00 0.00 C ATOM 0 H PHE A 14 4.376 -2.602 -5.543 1.00 0.00 H new ATOM 0 HA PHE A 14 7.042 -1.492 -6.191 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.903 -0.256 -4.412 1.00 0.00 H new ATOM 0 HB3 PHE A 14 6.515 0.381 -4.668 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.402 -0.516 -6.525 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.908 1.901 -6.402 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.588 0.759 -8.461 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.097 3.179 -8.338 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.938 2.605 -9.375 1.00 0.00 H new ATOM 195 N CYS A 15 5.746 -2.658 -3.378 1.00 0.00 N ATOM 196 CA CYS A 15 6.073 -3.348 -2.136 1.00 0.00 C ATOM 197 C CYS A 15 5.699 -4.824 -2.219 1.00 0.00 C ATOM 198 O CYS A 15 5.933 -5.590 -1.283 1.00 0.00 O ATOM 199 CB CYS A 15 5.350 -2.692 -0.958 1.00 0.00 C ATOM 200 SG CYS A 15 3.537 -2.651 -1.129 1.00 0.00 S ATOM 0 H CYS A 15 4.750 -2.489 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 15 7.149 -3.273 -1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.606 -3.228 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.717 -1.672 -0.843 1.00 0.00 H new ATOM 0 HG CYS A 15 3.218 -2.020 -2.220 1.00 0.00 H new ATOM 205 N LYS A 16 5.115 -5.219 -3.346 1.00 0.00 N ATOM 206 CA LYS A 16 4.709 -6.603 -3.554 1.00 0.00 C ATOM 207 C LYS A 16 3.795 -7.077 -2.428 1.00 0.00 C ATOM 208 O LYS A 16 3.985 -8.161 -1.875 1.00 0.00 O ATOM 209 CB LYS A 16 5.939 -7.510 -3.642 1.00 0.00 C ATOM 210 CG LYS A 16 6.634 -7.462 -4.992 1.00 0.00 C ATOM 211 CD LYS A 16 5.837 -8.198 -6.056 1.00 0.00 C ATOM 212 CE LYS A 16 6.113 -9.694 -6.024 1.00 0.00 C ATOM 213 NZ LYS A 16 5.457 -10.354 -4.861 1.00 0.00 N ATOM 0 H LYS A 16 4.912 -4.598 -4.130 1.00 0.00 H new ATOM 0 HA LYS A 16 4.158 -6.656 -4.493 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.649 -7.222 -2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.639 -8.537 -3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.774 -6.424 -5.294 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.626 -7.905 -4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.773 -8.020 -5.903 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.088 -7.801 -7.040 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.757 -10.149 -6.948 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.189 -9.864 -5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.159 -11.313 -5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.129 -10.409 -4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.625 -9.801 -4.572 1.00 0.00 H new ATOM 227 N LYS A 17 2.803 -6.259 -2.095 1.00 0.00 N ATOM 228 CA LYS A 17 1.857 -6.595 -1.037 1.00 0.00 C ATOM 229 C LYS A 17 0.502 -6.984 -1.621 1.00 0.00 C ATOM 230 O LYS A 17 0.308 -6.956 -2.837 1.00 0.00 O ATOM 231 CB LYS A 17 1.691 -5.414 -0.079 1.00 0.00 C ATOM 232 CG LYS A 17 2.759 -5.350 0.999 1.00 0.00 C ATOM 233 CD LYS A 17 2.590 -4.124 1.881 1.00 0.00 C ATOM 234 CE LYS A 17 3.509 -4.177 3.092 1.00 0.00 C ATOM 235 NZ LYS A 17 3.301 -3.013 3.997 1.00 0.00 N ATOM 0 H LYS A 17 2.633 -5.358 -2.542 1.00 0.00 H new ATOM 0 HA LYS A 17 2.254 -7.448 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.709 -4.487 -0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.712 -5.477 0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.712 -6.250 1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.745 -5.332 0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.802 -3.226 1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.554 -4.053 2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.332 -5.101 3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.547 -4.198 2.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.946 -3.086 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.495 -2.132 3.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.317 -3.007 4.335 1.00 0.00 H new ATOM 249 N LYS A 18 -0.432 -7.344 -0.748 1.00 0.00 N ATOM 250 CA LYS A 18 -1.770 -7.735 -1.176 1.00 0.00 C ATOM 251 C LYS A 18 -2.809 -6.720 -0.710 1.00 0.00 C ATOM 252 O LYS A 18 -2.780 -6.270 0.436 1.00 0.00 O ATOM 253 CB LYS A 18 -2.117 -9.123 -0.632 1.00 0.00 C ATOM 254 CG LYS A 18 -3.105 -9.886 -1.497 1.00 0.00 C ATOM 255 CD LYS A 18 -4.541 -9.582 -1.104 1.00 0.00 C ATOM 256 CE LYS A 18 -4.899 -10.216 0.231 1.00 0.00 C ATOM 257 NZ LYS A 18 -6.367 -10.419 0.373 1.00 0.00 N ATOM 0 H LYS A 18 -0.287 -7.373 0.261 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.781 -7.766 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.201 -9.707 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.531 -9.018 0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.950 -9.625 -2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.920 -10.956 -1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.683 -8.503 -1.045 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.217 -9.951 -1.876 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.389 -11.175 0.326 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.540 -9.582 1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.557 -11.002 1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.836 -9.497 0.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.734 -10.900 -0.473 1.00 0.00 H new ATOM 271 N TYR A 19 -3.726 -6.366 -1.604 1.00 0.00 N ATOM 272 CA TYR A 19 -4.773 -5.403 -1.283 1.00 0.00 C ATOM 273 C TYR A 19 -6.116 -5.850 -1.854 1.00 0.00 C ATOM 274 O TYR A 19 -6.315 -5.857 -3.069 1.00 0.00 O ATOM 275 CB TYR A 19 -4.409 -4.021 -1.828 1.00 0.00 C ATOM 276 CG TYR A 19 -3.598 -3.185 -0.865 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.215 -3.303 -0.806 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.215 -2.276 -0.013 1.00 0.00 C ATOM 279 CE1 TYR A 19 -1.470 -2.541 0.074 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.478 -1.510 0.868 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.106 -1.646 0.908 1.00 0.00 C ATOM 282 OH TYR A 19 -1.367 -0.884 1.785 1.00 0.00 O ATOM 0 H TYR A 19 -3.765 -6.731 -2.556 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.860 -5.346 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.847 -4.141 -2.754 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.325 -3.486 -2.078 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.714 -4.002 -1.459 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.289 -2.167 -0.041 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.396 -2.646 0.108 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.973 -0.808 1.522 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.570 -0.541 1.329 1.00 0.00 H new ATOM 292 N SER A 20 -7.034 -6.222 -0.967 1.00 0.00 N ATOM 293 CA SER A 20 -8.357 -6.673 -1.381 1.00 0.00 C ATOM 294 C SER A 20 -9.048 -5.617 -2.239 1.00 0.00 C ATOM 295 O SER A 20 -9.410 -5.874 -3.387 1.00 0.00 O ATOM 296 CB SER A 20 -9.216 -6.993 -0.156 1.00 0.00 C ATOM 297 OG SER A 20 -8.575 -7.936 0.685 1.00 0.00 O ATOM 0 H SER A 20 -6.886 -6.220 0.042 1.00 0.00 H new ATOM 0 HA SER A 20 -8.235 -7.577 -1.977 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.413 -6.078 0.403 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.181 -7.385 -0.477 1.00 0.00 H new ATOM 0 HG SER A 20 -9.144 -8.122 1.461 1.00 0.00 H new ATOM 303 N ASP A 21 -9.227 -4.429 -1.673 1.00 0.00 N ATOM 304 CA ASP A 21 -9.873 -3.332 -2.385 1.00 0.00 C ATOM 305 C ASP A 21 -8.879 -2.612 -3.291 1.00 0.00 C ATOM 306 O ASP A 21 -7.735 -2.368 -2.906 1.00 0.00 O ATOM 307 CB ASP A 21 -10.486 -2.343 -1.392 1.00 0.00 C ATOM 308 CG ASP A 21 -11.480 -3.002 -0.457 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.521 -3.490 -0.945 1.00 0.00 O ATOM 310 OD2 ASP A 21 -11.217 -3.031 0.763 1.00 0.00 O ATOM 0 H ASP A 21 -8.934 -4.201 -0.723 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.665 -3.751 -3.006 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.691 -1.882 -0.806 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.983 -1.543 -1.941 1.00 0.00 H new ATOM 315 N VAL A 22 -9.322 -2.277 -4.498 1.00 0.00 N ATOM 316 CA VAL A 22 -8.472 -1.585 -5.460 1.00 0.00 C ATOM 317 C VAL A 22 -8.273 -0.125 -5.068 1.00 0.00 C ATOM 318 O VAL A 22 -7.208 0.450 -5.293 1.00 0.00 O ATOM 319 CB VAL A 22 -9.065 -1.647 -6.880 1.00 0.00 C ATOM 320 CG1 VAL A 22 -10.098 -0.548 -7.076 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.963 -1.546 -7.923 1.00 0.00 C ATOM 0 H VAL A 22 -10.265 -2.474 -4.833 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.508 -2.094 -5.454 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.564 -2.608 -7.004 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.506 -0.608 -8.085 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.903 -0.672 -6.351 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.627 0.424 -6.932 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.401 -1.592 -8.920 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.433 -0.601 -7.802 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.264 -2.373 -7.795 1.00 0.00 H new ATOM 331 N LYS A 23 -9.306 0.469 -4.479 1.00 0.00 N ATOM 332 CA LYS A 23 -9.245 1.862 -4.053 1.00 0.00 C ATOM 333 C LYS A 23 -8.225 2.046 -2.935 1.00 0.00 C ATOM 334 O LYS A 23 -7.539 3.065 -2.868 1.00 0.00 O ATOM 335 CB LYS A 23 -10.624 2.333 -3.582 1.00 0.00 C ATOM 336 CG LYS A 23 -11.226 1.460 -2.495 1.00 0.00 C ATOM 337 CD LYS A 23 -12.680 1.817 -2.235 1.00 0.00 C ATOM 338 CE LYS A 23 -13.080 1.511 -0.800 1.00 0.00 C ATOM 339 NZ LYS A 23 -12.700 2.612 0.128 1.00 0.00 N ATOM 0 H LYS A 23 -10.195 0.007 -4.286 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.933 2.463 -4.907 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.543 3.355 -3.212 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.302 2.356 -4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.154 0.412 -2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.652 1.575 -1.575 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.838 2.876 -2.440 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.321 1.260 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.157 1.349 -0.750 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.603 0.585 -0.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.990 2.366 1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.670 2.750 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.175 3.490 -0.162 1.00 0.00 H new ATOM 353 N ASN A 24 -8.128 1.051 -2.059 1.00 0.00 N ATOM 354 CA ASN A 24 -7.190 1.102 -0.944 1.00 0.00 C ATOM 355 C ASN A 24 -5.751 0.981 -1.437 1.00 0.00 C ATOM 356 O ASN A 24 -4.855 1.668 -0.945 1.00 0.00 O ATOM 357 CB ASN A 24 -7.493 -0.014 0.058 1.00 0.00 C ATOM 358 CG ASN A 24 -6.513 -0.036 1.214 1.00 0.00 C ATOM 359 OD1 ASN A 24 -5.585 0.772 1.272 1.00 0.00 O ATOM 360 ND2 ASN A 24 -6.714 -0.964 2.142 1.00 0.00 N ATOM 0 H ASN A 24 -8.688 0.199 -2.100 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.306 2.066 -0.449 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.504 0.114 0.445 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.467 -0.976 -0.455 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.087 -1.028 2.944 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.496 -1.613 2.053 1.00 0.00 H new ATOM 367 N LEU A 25 -5.538 0.104 -2.412 1.00 0.00 N ATOM 368 CA LEU A 25 -4.208 -0.108 -2.973 1.00 0.00 C ATOM 369 C LEU A 25 -3.701 1.156 -3.661 1.00 0.00 C ATOM 370 O LEU A 25 -2.622 1.656 -3.343 1.00 0.00 O ATOM 371 CB LEU A 25 -4.232 -1.269 -3.968 1.00 0.00 C ATOM 372 CG LEU A 25 -2.971 -1.455 -4.813 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.793 -1.846 -3.934 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.203 -2.502 -5.894 1.00 0.00 C ATOM 0 H LEU A 25 -6.269 -0.472 -2.830 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.530 -0.353 -2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.414 -2.191 -3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.078 -1.128 -4.640 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.738 -0.507 -5.297 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.904 -1.974 -4.552 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.613 -1.063 -3.198 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.016 -2.782 -3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.295 -2.621 -6.486 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.461 -3.454 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.019 -2.181 -6.542 1.00 0.00 H new ATOM 386 N ILE A 26 -4.486 1.666 -4.603 1.00 0.00 N ATOM 387 CA ILE A 26 -4.117 2.873 -5.333 1.00 0.00 C ATOM 388 C ILE A 26 -3.644 3.967 -4.383 1.00 0.00 C ATOM 389 O ILE A 26 -2.516 4.449 -4.485 1.00 0.00 O ATOM 390 CB ILE A 26 -5.295 3.408 -6.168 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.626 2.437 -7.304 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.969 4.787 -6.722 1.00 0.00 C ATOM 393 CD1 ILE A 26 -7.014 2.625 -7.874 1.00 0.00 C ATOM 0 H ILE A 26 -5.381 1.263 -4.879 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.302 2.600 -6.003 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.169 3.494 -5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.894 2.561 -8.102 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.528 1.415 -6.938 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.811 5.151 -7.310 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.777 5.474 -5.898 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.084 4.725 -7.356 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.179 1.904 -8.674 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.754 2.472 -7.088 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.111 3.636 -8.271 1.00 0.00 H new ATOM 405 N LYS A 27 -4.514 4.355 -3.456 1.00 0.00 N ATOM 406 CA LYS A 27 -4.185 5.391 -2.483 1.00 0.00 C ATOM 407 C LYS A 27 -2.874 5.073 -1.772 1.00 0.00 C ATOM 408 O LYS A 27 -2.049 5.959 -1.545 1.00 0.00 O ATOM 409 CB LYS A 27 -5.312 5.531 -1.458 1.00 0.00 C ATOM 410 CG LYS A 27 -5.302 6.860 -0.721 1.00 0.00 C ATOM 411 CD LYS A 27 -6.203 6.826 0.502 1.00 0.00 C ATOM 412 CE LYS A 27 -7.670 6.940 0.116 1.00 0.00 C ATOM 413 NZ LYS A 27 -8.094 8.359 -0.040 1.00 0.00 N ATOM 0 H LYS A 27 -5.452 3.968 -3.358 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.068 6.334 -3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.270 5.413 -1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.234 4.722 -0.732 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.283 7.101 -0.417 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.630 7.653 -1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.041 5.897 1.049 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.938 7.642 1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.842 6.405 -0.818 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.284 6.459 0.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.100 8.394 -0.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.953 8.864 0.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.525 8.811 -0.784 1.00 0.00 H new ATOM 427 N HIS A 28 -2.686 3.804 -1.425 1.00 0.00 N ATOM 428 CA HIS A 28 -1.472 3.370 -0.742 1.00 0.00 C ATOM 429 C HIS A 28 -0.237 3.672 -1.584 1.00 0.00 C ATOM 430 O HIS A 28 0.771 4.160 -1.072 1.00 0.00 O ATOM 431 CB HIS A 28 -1.542 1.873 -0.436 1.00 0.00 C ATOM 432 CG HIS A 28 -0.198 1.221 -0.331 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.483 1.086 0.861 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.591 0.662 -1.278 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.633 0.474 0.642 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.723 0.206 -0.648 1.00 0.00 N ATOM 0 H HIS A 28 -3.358 3.058 -1.605 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.394 3.922 0.195 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.082 1.726 0.499 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.118 1.377 -1.218 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.371 0.588 -2.333 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.374 0.234 1.391 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.506 -0.263 -1.103 1.00 0.00 H new ATOM 444 N ILE A 29 -0.322 3.380 -2.877 1.00 0.00 N ATOM 445 CA ILE A 29 0.789 3.621 -3.790 1.00 0.00 C ATOM 446 C ILE A 29 1.359 5.023 -3.604 1.00 0.00 C ATOM 447 O ILE A 29 2.562 5.194 -3.409 1.00 0.00 O ATOM 448 CB ILE A 29 0.360 3.443 -5.258 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.171 1.960 -5.582 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.389 4.067 -6.189 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.607 1.714 -6.855 1.00 0.00 C ATOM 0 H ILE A 29 -1.149 2.976 -3.317 1.00 0.00 H new ATOM 0 HA ILE A 29 1.557 2.885 -3.553 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.593 3.951 -5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.150 1.487 -5.667 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.345 1.478 -4.752 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.072 3.933 -7.223 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.478 5.131 -5.972 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.355 3.584 -6.040 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.702 0.641 -7.022 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.599 2.157 -6.766 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.081 2.167 -7.696 1.00 0.00 H new ATOM 463 N ARG A 30 0.485 6.023 -3.664 1.00 0.00 N ATOM 464 CA ARG A 30 0.901 7.411 -3.501 1.00 0.00 C ATOM 465 C ARG A 30 1.268 7.702 -2.049 1.00 0.00 C ATOM 466 O ARG A 30 2.058 8.603 -1.767 1.00 0.00 O ATOM 467 CB ARG A 30 -0.213 8.356 -3.957 1.00 0.00 C ATOM 468 CG ARG A 30 -0.390 8.406 -5.466 1.00 0.00 C ATOM 469 CD ARG A 30 -1.798 8.834 -5.847 1.00 0.00 C ATOM 470 NE ARG A 30 -1.987 10.276 -5.714 1.00 0.00 N ATOM 471 CZ ARG A 30 -2.903 10.962 -6.388 1.00 0.00 C ATOM 472 NH1 ARG A 30 -3.709 10.342 -7.238 1.00 0.00 N ATOM 473 NH2 ARG A 30 -3.014 12.273 -6.211 1.00 0.00 N ATOM 0 H ARG A 30 -0.515 5.898 -3.824 1.00 0.00 H new ATOM 0 HA ARG A 30 1.783 7.575 -4.120 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.152 8.044 -3.500 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.002 9.360 -3.591 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.332 9.101 -5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.179 7.425 -5.891 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.002 8.535 -6.875 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.518 8.314 -5.215 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.383 10.784 -5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.627 9.335 -7.376 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.411 10.872 -7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.396 12.754 -5.557 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.718 12.800 -6.729 1.00 0.00 H new ATOM 487 N ASP A 31 0.687 6.935 -1.133 1.00 0.00 N ATOM 488 CA ASP A 31 0.953 7.110 0.290 1.00 0.00 C ATOM 489 C ASP A 31 2.394 6.736 0.624 1.00 0.00 C ATOM 490 O ASP A 31 3.140 7.540 1.182 1.00 0.00 O ATOM 491 CB ASP A 31 -0.012 6.262 1.119 1.00 0.00 C ATOM 492 CG ASP A 31 -0.060 6.692 2.572 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.020 6.865 3.176 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.176 6.855 3.106 1.00 0.00 O ATOM 0 H ASP A 31 0.029 6.186 -1.350 1.00 0.00 H new ATOM 0 HA ASP A 31 0.803 8.161 0.535 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.012 6.330 0.690 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.288 5.216 1.063 1.00 0.00 H new ATOM 499 N MET A 32 2.777 5.511 0.280 1.00 0.00 N ATOM 500 CA MET A 32 4.128 5.031 0.543 1.00 0.00 C ATOM 501 C MET A 32 5.025 5.236 -0.674 1.00 0.00 C ATOM 502 O MET A 32 6.132 5.764 -0.560 1.00 0.00 O ATOM 503 CB MET A 32 4.101 3.551 0.927 1.00 0.00 C ATOM 504 CG MET A 32 3.823 3.311 2.403 1.00 0.00 C ATOM 505 SD MET A 32 4.474 1.733 2.984 1.00 0.00 S ATOM 506 CE MET A 32 6.031 2.253 3.701 1.00 0.00 C ATOM 0 H MET A 32 2.171 4.833 -0.181 1.00 0.00 H new ATOM 0 HA MET A 32 4.535 5.607 1.374 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.339 3.044 0.335 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.059 3.099 0.668 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.263 4.119 2.988 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.747 3.342 2.576 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.553 1.386 4.105 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.646 2.722 2.933 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.842 2.968 4.502 1.00 0.00 H new ATOM 516 N HIS A 33 4.541 4.815 -1.838 1.00 0.00 N ATOM 517 CA HIS A 33 5.299 4.953 -3.076 1.00 0.00 C ATOM 518 C HIS A 33 4.854 6.191 -3.850 1.00 0.00 C ATOM 519 O HIS A 33 4.425 6.094 -5.000 1.00 0.00 O ATOM 520 CB HIS A 33 5.129 3.706 -3.944 1.00 0.00 C ATOM 521 CG HIS A 33 5.000 2.440 -3.155 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.974 1.989 -2.290 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.001 1.527 -3.103 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.581 0.854 -1.740 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.387 0.552 -2.217 1.00 0.00 N ATOM 0 H HIS A 33 3.627 4.375 -1.950 1.00 0.00 H new ATOM 0 HA HIS A 33 6.352 5.066 -2.818 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.244 3.826 -4.569 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.984 3.621 -4.615 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.860 2.459 -2.104 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.074 1.560 -3.656 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.141 0.272 -1.023 1.00 0.00 H new ATOM 533 N ASP A 34 4.959 7.351 -3.212 1.00 0.00 N ATOM 534 CA ASP A 34 4.569 8.607 -3.840 1.00 0.00 C ATOM 535 C ASP A 34 5.418 8.884 -5.077 1.00 0.00 C ATOM 536 O ASP A 34 6.646 8.795 -5.049 1.00 0.00 O ATOM 537 CB ASP A 34 4.701 9.762 -2.846 1.00 0.00 C ATOM 538 CG ASP A 34 6.108 9.895 -2.297 1.00 0.00 C ATOM 539 OD1 ASP A 34 6.960 10.493 -2.987 1.00 0.00 O ATOM 540 OD2 ASP A 34 6.358 9.399 -1.178 1.00 0.00 O ATOM 0 H ASP A 34 5.311 7.447 -2.260 1.00 0.00 H new ATOM 0 HA ASP A 34 3.527 8.521 -4.149 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.415 10.693 -3.335 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.005 9.609 -2.021 1.00 0.00 H new