USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 201 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 3 CYS SG : rot -147:sc= 0.831 USER MOD Set 1.2: A 6 CYS SG : rot 12:sc= 0.508 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -0.209 K(o=-0.021,f=-1.2) USER MOD Set 1.4: A 20 GLN : amide:sc= -0.99 X(o=-0.021,f=0.38) USER MOD Set 1.5: A 23 HIS : no HD1:sc= -0.161 K(o=-0.021,f=-2.4) USER MOD Set 2.1: A 2 LYS NZ :NH3+ 171:sc= 0.0591 (180deg=-0.297) USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0.0898 USER MOD Single : A 1 TYR N :NH3+ 173:sc= 1.43 (180deg=1.27) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= -0.0454 (180deg=-0.212) USER MOD Single : A 14 SER OG : rot 131:sc= 1.29 USER MOD Single : A 17 SER OG : rot 73:sc= 1.18 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.108) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.698 -1.848 2.735 1.00 0.00 N ATOM 8 CA TYR A 1 6.365 -1.720 3.303 1.00 0.00 C ATOM 9 C TYR A 1 5.451 -2.674 2.537 1.00 0.00 C ATOM 10 O TYR A 1 5.679 -2.916 1.353 1.00 0.00 O ATOM 11 CB TYR A 1 5.882 -0.268 3.188 1.00 0.00 C ATOM 12 CG TYR A 1 6.772 0.746 3.881 1.00 0.00 C ATOM 13 CD1 TYR A 1 6.545 1.077 5.229 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.829 1.358 3.180 1.00 0.00 C ATOM 15 CE1 TYR A 1 7.366 2.021 5.869 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.664 2.284 3.828 1.00 0.00 C ATOM 17 CZ TYR A 1 8.435 2.610 5.175 1.00 0.00 C ATOM 18 OH TYR A 1 9.197 3.556 5.792 1.00 0.00 O ATOM 0 H1 TYR A 1 8.323 -1.128 3.151 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.074 -2.795 2.942 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.651 -1.712 1.705 1.00 0.00 H new ATOM 0 HA TYR A 1 6.362 -1.976 4.363 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.807 -0.006 2.133 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.878 -0.198 3.606 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.739 0.606 5.772 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.998 1.115 2.141 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.174 2.294 6.896 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.480 2.744 3.291 1.00 0.00 H new ATOM 0 HH TYR A 1 9.896 3.864 5.178 1.00 0.00 H new ATOM 28 N LYS A 2 4.421 -3.225 3.183 1.00 0.00 N ATOM 29 CA LYS A 2 3.496 -4.150 2.545 1.00 0.00 C ATOM 30 C LYS A 2 2.065 -3.739 2.871 1.00 0.00 C ATOM 31 O LYS A 2 1.790 -3.237 3.957 1.00 0.00 O ATOM 32 CB LYS A 2 3.801 -5.599 2.948 1.00 0.00 C ATOM 33 CG LYS A 2 5.239 -5.970 2.553 1.00 0.00 C ATOM 34 CD LYS A 2 5.529 -7.477 2.620 1.00 0.00 C ATOM 35 CE LYS A 2 4.753 -8.312 1.590 1.00 0.00 C ATOM 36 NZ LYS A 2 4.915 -7.799 0.219 1.00 0.00 N ATOM 0 H LYS A 2 4.209 -3.039 4.163 1.00 0.00 H new ATOM 0 HA LYS A 2 3.620 -4.104 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.669 -5.720 4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.097 -6.275 2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.430 -5.617 1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.933 -5.446 3.210 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.597 -7.637 2.471 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.288 -7.838 3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.095 -9.346 1.632 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.695 -8.316 1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.504 -8.475 -0.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.429 -6.884 0.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.927 -7.676 0.012 1.00 0.00 H new ATOM 50 N CYS A 3 1.164 -3.949 1.910 1.00 0.00 N ATOM 51 CA CYS A 3 -0.247 -3.600 2.006 1.00 0.00 C ATOM 52 C CYS A 3 -1.039 -4.595 2.857 1.00 0.00 C ATOM 53 O CYS A 3 -2.065 -4.237 3.431 1.00 0.00 O ATOM 54 CB CYS A 3 -0.805 -3.498 0.584 1.00 0.00 C ATOM 55 SG CYS A 3 -2.550 -3.866 0.404 1.00 0.00 S ATOM 0 H CYS A 3 1.407 -4.380 1.018 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.348 -2.642 2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.626 -2.488 0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.242 -4.176 -0.057 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.761 -4.414 -0.756 1.00 0.00 H new ATOM 60 N GLY A 4 -0.596 -5.851 2.947 1.00 0.00 N ATOM 61 CA GLY A 4 -1.281 -6.864 3.744 1.00 0.00 C ATOM 62 C GLY A 4 -2.508 -7.420 3.021 1.00 0.00 C ATOM 63 O GLY A 4 -2.637 -8.633 2.874 1.00 0.00 O ATOM 0 H GLY A 4 0.241 -6.190 2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.591 -7.678 3.968 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.585 -6.432 4.697 1.00 0.00 H new ATOM 67 N LEU A 5 -3.401 -6.545 2.544 1.00 0.00 N ATOM 68 CA LEU A 5 -4.601 -6.959 1.818 1.00 0.00 C ATOM 69 C LEU A 5 -4.206 -7.553 0.461 1.00 0.00 C ATOM 70 O LEU A 5 -4.935 -8.367 -0.101 1.00 0.00 O ATOM 71 CB LEU A 5 -5.552 -5.767 1.627 1.00 0.00 C ATOM 72 CG LEU A 5 -5.949 -5.063 2.936 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.822 -3.849 2.606 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.713 -6.001 3.879 1.00 0.00 C ATOM 0 H LEU A 5 -3.310 -5.535 2.651 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.122 -7.720 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.079 -5.041 0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.455 -6.114 1.125 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.037 -4.752 3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.108 -3.345 3.529 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.262 -3.160 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.718 -4.178 2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.975 -5.465 4.791 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.622 -6.348 3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.085 -6.857 4.128 1.00 0.00 H new ATOM 86 N CYS A 6 -3.035 -7.164 -0.050 1.00 0.00 N ATOM 87 CA CYS A 6 -2.428 -7.660 -1.267 1.00 0.00 C ATOM 88 C CYS A 6 -0.934 -7.506 -0.985 1.00 0.00 C ATOM 89 O CYS A 6 -0.422 -6.397 -0.869 1.00 0.00 O ATOM 90 CB CYS A 6 -2.967 -6.970 -2.531 1.00 0.00 C ATOM 91 SG CYS A 6 -2.334 -5.344 -3.008 1.00 0.00 S ATOM 0 H CYS A 6 -2.461 -6.455 0.407 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.669 -8.696 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.793 -7.645 -3.369 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.047 -6.877 -2.415 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.275 -5.068 -2.307 1.00 0.00 H new ATOM 96 N GLU A 7 -0.241 -8.626 -0.786 1.00 0.00 N ATOM 97 CA GLU A 7 1.157 -8.682 -0.381 1.00 0.00 C ATOM 98 C GLU A 7 2.167 -8.231 -1.445 1.00 0.00 C ATOM 99 O GLU A 7 3.068 -8.977 -1.821 1.00 0.00 O ATOM 100 CB GLU A 7 1.464 -10.072 0.204 1.00 0.00 C ATOM 101 CG GLU A 7 1.064 -11.239 -0.716 1.00 0.00 C ATOM 102 CD GLU A 7 1.601 -12.565 -0.185 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.814 -12.804 -0.377 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.794 -13.306 0.414 1.00 0.00 O ATOM 0 H GLU A 7 -0.655 -9.550 -0.907 1.00 0.00 H new ATOM 0 HA GLU A 7 1.292 -7.931 0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.531 -10.139 0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.943 -10.178 1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.022 -11.288 -0.795 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.449 -11.063 -1.720 1.00 0.00 H new ATOM 111 N ARG A 8 2.041 -6.986 -1.897 1.00 0.00 N ATOM 112 CA ARG A 8 2.958 -6.362 -2.834 1.00 0.00 C ATOM 113 C ARG A 8 3.992 -5.608 -1.993 1.00 0.00 C ATOM 114 O ARG A 8 3.646 -5.036 -0.958 1.00 0.00 O ATOM 115 CB ARG A 8 2.202 -5.418 -3.773 1.00 0.00 C ATOM 116 CG ARG A 8 1.079 -6.136 -4.535 1.00 0.00 C ATOM 117 CD ARG A 8 0.338 -5.186 -5.486 1.00 0.00 C ATOM 118 NE ARG A 8 1.108 -4.913 -6.710 1.00 0.00 N ATOM 119 CZ ARG A 8 1.879 -3.842 -6.951 1.00 0.00 C ATOM 120 NH1 ARG A 8 2.119 -2.937 -6.003 1.00 0.00 N ATOM 121 NH2 ARG A 8 2.420 -3.682 -8.159 1.00 0.00 N ATOM 0 H ARG A 8 1.278 -6.372 -1.612 1.00 0.00 H new ATOM 0 HA ARG A 8 3.448 -7.102 -3.467 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.779 -4.596 -3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.901 -4.981 -4.486 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.499 -6.966 -5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.372 -6.563 -3.824 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.625 -5.621 -5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.132 -4.247 -4.972 1.00 0.00 H new ATOM 0 HE ARG A 8 1.049 -5.610 -7.452 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.714 -3.052 -5.074 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.708 -2.129 -6.206 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.246 -4.371 -8.891 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.008 -2.871 -8.351 1.00 0.00 H new ATOM 135 N SER A 9 5.252 -5.625 -2.420 1.00 0.00 N ATOM 136 CA SER A 9 6.358 -4.977 -1.726 1.00 0.00 C ATOM 137 C SER A 9 6.535 -3.539 -2.219 1.00 0.00 C ATOM 138 O SER A 9 6.820 -3.326 -3.396 1.00 0.00 O ATOM 139 CB SER A 9 7.637 -5.788 -1.952 1.00 0.00 C ATOM 140 OG SER A 9 7.417 -7.132 -1.561 1.00 0.00 O ATOM 0 H SER A 9 5.537 -6.100 -3.276 1.00 0.00 H new ATOM 0 HA SER A 9 6.141 -4.938 -0.659 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.927 -5.746 -3.002 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.458 -5.360 -1.377 1.00 0.00 H new ATOM 0 HG SER A 9 8.234 -7.653 -1.707 1.00 0.00 H new ATOM 146 N PHE A 10 6.380 -2.564 -1.323 1.00 0.00 N ATOM 147 CA PHE A 10 6.513 -1.142 -1.600 1.00 0.00 C ATOM 148 C PHE A 10 7.791 -0.617 -0.962 1.00 0.00 C ATOM 149 O PHE A 10 7.963 -0.695 0.252 1.00 0.00 O ATOM 150 CB PHE A 10 5.311 -0.395 -1.030 1.00 0.00 C ATOM 151 CG PHE A 10 4.000 -0.851 -1.621 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.595 -0.358 -2.872 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.244 -1.845 -0.976 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.401 -0.818 -3.452 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.120 -2.394 -1.614 1.00 0.00 C ATOM 156 CZ PHE A 10 1.677 -1.856 -2.835 1.00 0.00 C ATOM 0 H PHE A 10 6.150 -2.755 -0.348 1.00 0.00 H new ATOM 0 HA PHE A 10 6.556 -0.985 -2.678 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.284 -0.533 0.051 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.434 0.673 -1.212 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.200 0.373 -3.387 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.527 -2.186 0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.039 -0.376 -4.369 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.597 -3.227 -1.168 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.781 -2.239 -3.300 1.00 0.00 H new ATOM 166 N VAL A 11 8.688 -0.069 -1.779 1.00 0.00 N ATOM 167 CA VAL A 11 9.953 0.461 -1.285 1.00 0.00 C ATOM 168 C VAL A 11 9.738 1.691 -0.396 1.00 0.00 C ATOM 169 O VAL A 11 10.493 1.902 0.550 1.00 0.00 O ATOM 170 CB VAL A 11 10.925 0.740 -2.445 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.200 -0.547 -3.235 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.440 1.837 -3.402 1.00 0.00 C ATOM 0 H VAL A 11 8.560 0.019 -2.787 1.00 0.00 H new ATOM 0 HA VAL A 11 10.415 -0.300 -0.656 1.00 0.00 H new ATOM 0 HB VAL A 11 11.844 1.104 -1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.889 -0.332 -4.052 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.642 -1.292 -2.574 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.264 -0.931 -3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.175 1.980 -4.194 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.487 1.542 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.313 2.770 -2.852 1.00 0.00 H new ATOM 182 N GLU A 12 8.713 2.500 -0.696 1.00 0.00 N ATOM 183 CA GLU A 12 8.397 3.720 0.029 1.00 0.00 C ATOM 184 C GLU A 12 6.942 3.720 0.515 1.00 0.00 C ATOM 185 O GLU A 12 6.023 3.308 -0.198 1.00 0.00 O ATOM 186 CB GLU A 12 8.752 4.934 -0.844 1.00 0.00 C ATOM 187 CG GLU A 12 8.085 4.927 -2.229 1.00 0.00 C ATOM 188 CD GLU A 12 8.555 6.105 -3.079 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.565 5.918 -3.792 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.903 7.169 -2.995 1.00 0.00 O ATOM 0 H GLU A 12 8.072 2.313 -1.467 1.00 0.00 H new ATOM 0 HA GLU A 12 9.001 3.779 0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.463 5.844 -0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.834 4.971 -0.974 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.315 3.992 -2.741 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.002 4.969 -2.113 1.00 0.00 H new ATOM 197 N LYS A 13 6.741 4.187 1.753 1.00 0.00 N ATOM 198 CA LYS A 13 5.432 4.263 2.389 1.00 0.00 C ATOM 199 C LYS A 13 4.474 5.191 1.641 1.00 0.00 C ATOM 200 O LYS A 13 3.263 5.005 1.706 1.00 0.00 O ATOM 201 CB LYS A 13 5.562 4.670 3.864 1.00 0.00 C ATOM 202 CG LYS A 13 6.295 6.002 4.087 1.00 0.00 C ATOM 203 CD LYS A 13 6.184 6.484 5.543 1.00 0.00 C ATOM 204 CE LYS A 13 4.763 6.886 5.966 1.00 0.00 C ATOM 205 NZ LYS A 13 4.170 7.879 5.051 1.00 0.00 N ATOM 0 H LYS A 13 7.499 4.527 2.345 1.00 0.00 H new ATOM 0 HA LYS A 13 4.998 3.264 2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.565 4.739 4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.091 3.883 4.401 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.346 5.886 3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.881 6.760 3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.538 5.693 6.204 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.848 7.337 5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.130 5.999 5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.788 7.295 6.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.297 8.259 5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.845 8.654 4.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.949 7.425 4.142 1.00 0.00 H new ATOM 219 N SER A 14 4.999 6.188 0.929 1.00 0.00 N ATOM 220 CA SER A 14 4.229 7.146 0.153 1.00 0.00 C ATOM 221 C SER A 14 3.429 6.387 -0.905 1.00 0.00 C ATOM 222 O SER A 14 2.200 6.459 -0.949 1.00 0.00 O ATOM 223 CB SER A 14 5.230 8.106 -0.500 1.00 0.00 C ATOM 224 OG SER A 14 6.411 7.373 -0.788 1.00 0.00 O ATOM 0 H SER A 14 6.004 6.352 0.878 1.00 0.00 H new ATOM 0 HA SER A 14 3.530 7.708 0.773 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.812 8.531 -1.413 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.451 8.939 0.167 1.00 0.00 H new ATOM 0 HG SER A 14 6.682 7.540 -1.715 1.00 0.00 H new ATOM 230 N ALA A 15 4.154 5.649 -1.749 1.00 0.00 N ATOM 231 CA ALA A 15 3.578 4.835 -2.808 1.00 0.00 C ATOM 232 C ALA A 15 2.522 3.906 -2.218 1.00 0.00 C ATOM 233 O ALA A 15 1.415 3.806 -2.737 1.00 0.00 O ATOM 234 CB ALA A 15 4.668 4.029 -3.519 1.00 0.00 C ATOM 0 H ALA A 15 5.172 5.603 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 15 3.108 5.487 -3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.218 3.426 -4.308 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.399 4.710 -3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.164 3.376 -2.801 1.00 0.00 H new ATOM 240 N LEU A 16 2.858 3.223 -1.121 1.00 0.00 N ATOM 241 CA LEU A 16 1.945 2.320 -0.471 1.00 0.00 C ATOM 242 C LEU A 16 0.674 3.043 -0.014 1.00 0.00 C ATOM 243 O LEU A 16 -0.437 2.589 -0.283 1.00 0.00 O ATOM 244 CB LEU A 16 2.728 1.672 0.664 1.00 0.00 C ATOM 245 CG LEU A 16 2.016 0.545 1.402 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.303 1.083 2.628 1.00 0.00 C ATOM 247 CD2 LEU A 16 0.976 -0.235 0.598 1.00 0.00 C ATOM 0 H LEU A 16 3.771 3.290 -0.671 1.00 0.00 H new ATOM 0 HA LEU A 16 1.580 1.548 -1.149 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.662 1.283 0.260 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.991 2.445 1.386 1.00 0.00 H new ATOM 0 HG LEU A 16 2.824 -0.146 1.641 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.799 0.266 3.144 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.029 1.543 3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.568 1.828 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.537 -1.010 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.194 0.444 0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.455 -0.696 -0.266 1.00 0.00 H new ATOM 259 N SER A 17 0.818 4.182 0.665 1.00 0.00 N ATOM 260 CA SER A 17 -0.323 4.964 1.118 1.00 0.00 C ATOM 261 C SER A 17 -1.199 5.309 -0.086 1.00 0.00 C ATOM 262 O SER A 17 -2.416 5.138 -0.047 1.00 0.00 O ATOM 263 CB SER A 17 0.148 6.227 1.847 1.00 0.00 C ATOM 264 OG SER A 17 0.961 5.880 2.951 1.00 0.00 O ATOM 0 H SER A 17 1.723 4.582 0.913 1.00 0.00 H new ATOM 0 HA SER A 17 -0.912 4.381 1.826 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.706 6.864 1.161 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.713 6.802 2.187 1.00 0.00 H new ATOM 0 HG SER A 17 1.830 5.561 2.630 1.00 0.00 H new ATOM 270 N ARG A 18 -0.572 5.773 -1.170 1.00 0.00 N ATOM 271 CA ARG A 18 -1.274 6.096 -2.400 1.00 0.00 C ATOM 272 C ARG A 18 -1.982 4.847 -2.948 1.00 0.00 C ATOM 273 O ARG A 18 -3.099 4.940 -3.461 1.00 0.00 O ATOM 274 CB ARG A 18 -0.286 6.712 -3.403 1.00 0.00 C ATOM 275 CG ARG A 18 -0.902 7.030 -4.771 1.00 0.00 C ATOM 276 CD ARG A 18 -2.089 7.997 -4.663 1.00 0.00 C ATOM 277 NE ARG A 18 -2.665 8.282 -5.984 1.00 0.00 N ATOM 278 CZ ARG A 18 -3.448 7.445 -6.680 1.00 0.00 C ATOM 279 NH1 ARG A 18 -3.772 6.242 -6.196 1.00 0.00 N ATOM 280 NH2 ARG A 18 -3.915 7.831 -7.868 1.00 0.00 N ATOM 0 H ARG A 18 0.435 5.933 -1.213 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.051 6.837 -2.210 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.123 7.629 -2.978 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.549 6.026 -3.543 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.140 7.464 -5.418 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.232 6.104 -5.243 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.853 7.568 -4.015 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.762 8.927 -4.198 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.453 9.187 -6.404 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.423 5.948 -5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.369 5.618 -6.739 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.675 8.752 -8.235 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.512 7.205 -8.409 1.00 0.00 H new ATOM 294 N HIS A 19 -1.342 3.679 -2.826 1.00 0.00 N ATOM 295 CA HIS A 19 -1.888 2.405 -3.265 1.00 0.00 C ATOM 296 C HIS A 19 -3.115 2.073 -2.416 1.00 0.00 C ATOM 297 O HIS A 19 -4.072 1.536 -2.956 1.00 0.00 O ATOM 298 CB HIS A 19 -0.783 1.338 -3.264 1.00 0.00 C ATOM 299 CG HIS A 19 -1.305 -0.061 -3.382 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.896 -0.617 -4.492 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.503 -0.911 -2.331 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.463 -1.770 -4.104 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.267 -1.977 -2.793 1.00 0.00 N ATOM 0 H HIS A 19 -0.414 3.599 -2.411 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.239 2.448 -4.296 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.099 1.533 -4.090 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.205 1.426 -2.344 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.902 -0.226 -5.434 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.134 -0.779 -1.325 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.003 -2.439 -4.757 1.00 0.00 H new ATOM 311 N GLN A 20 -3.162 2.386 -1.115 1.00 0.00 N ATOM 312 CA GLN A 20 -4.378 2.113 -0.363 1.00 0.00 C ATOM 313 C GLN A 20 -5.625 2.784 -0.929 1.00 0.00 C ATOM 314 O GLN A 20 -6.713 2.355 -0.569 1.00 0.00 O ATOM 315 CB GLN A 20 -4.196 2.399 1.125 1.00 0.00 C ATOM 316 CG GLN A 20 -3.085 1.543 1.734 1.00 0.00 C ATOM 317 CD GLN A 20 -3.338 0.048 1.620 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.803 -0.596 2.552 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.023 -0.504 0.461 1.00 0.00 N ATOM 0 H GLN A 20 -2.402 2.811 -0.584 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.558 1.044 -0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.962 3.454 1.267 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.132 2.207 1.650 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.142 1.782 1.242 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.971 1.805 2.786 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.638 0.070 -0.289 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.165 -1.504 0.317 1.00 0.00 H new ATOM 328 N ARG A 21 -5.538 3.776 -1.825 1.00 0.00 N ATOM 329 CA ARG A 21 -6.763 4.304 -2.427 1.00 0.00 C ATOM 330 C ARG A 21 -7.544 3.168 -3.117 1.00 0.00 C ATOM 331 O ARG A 21 -8.765 3.237 -3.234 1.00 0.00 O ATOM 332 CB ARG A 21 -6.458 5.445 -3.401 1.00 0.00 C ATOM 333 CG ARG A 21 -5.963 6.689 -2.651 1.00 0.00 C ATOM 334 CD ARG A 21 -5.797 7.875 -3.605 1.00 0.00 C ATOM 335 NE ARG A 21 -7.079 8.304 -4.180 1.00 0.00 N ATOM 336 CZ ARG A 21 -7.202 9.160 -5.205 1.00 0.00 C ATOM 337 NH1 ARG A 21 -6.121 9.714 -5.759 1.00 0.00 N ATOM 338 NH2 ARG A 21 -8.412 9.461 -5.676 1.00 0.00 N ATOM 0 H ARG A 21 -4.670 4.212 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.387 4.719 -1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.703 5.124 -4.118 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.354 5.692 -3.970 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.670 6.948 -1.863 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.011 6.471 -2.167 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.343 8.709 -3.070 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.113 7.601 -4.408 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.934 7.925 -3.772 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.192 9.487 -5.403 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.224 10.364 -6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.241 9.041 -5.257 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.508 10.112 -6.455 1.00 0.00 H new ATOM 352 N VAL A 22 -6.841 2.112 -3.545 1.00 0.00 N ATOM 353 CA VAL A 22 -7.366 0.920 -4.167 1.00 0.00 C ATOM 354 C VAL A 22 -8.283 0.166 -3.194 1.00 0.00 C ATOM 355 O VAL A 22 -9.257 -0.457 -3.612 1.00 0.00 O ATOM 356 CB VAL A 22 -6.127 0.074 -4.492 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.434 -1.261 -5.119 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.159 0.745 -5.472 1.00 0.00 C ATOM 0 H VAL A 22 -5.826 2.079 -3.454 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.961 1.145 -5.052 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.683 -0.046 -3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.503 -1.793 -5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.051 -1.849 -4.440 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.970 -1.108 -6.056 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.309 0.087 -5.652 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.672 0.941 -6.413 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.806 1.685 -5.048 1.00 0.00 H new ATOM 368 N HIS A 23 -7.962 0.210 -1.896 1.00 0.00 N ATOM 369 CA HIS A 23 -8.689 -0.473 -0.838 1.00 0.00 C ATOM 370 C HIS A 23 -8.395 0.220 0.491 1.00 0.00 C ATOM 371 O HIS A 23 -7.647 -0.277 1.332 1.00 0.00 O ATOM 372 CB HIS A 23 -8.386 -1.981 -0.814 1.00 0.00 C ATOM 373 CG HIS A 23 -7.115 -2.461 -1.481 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.101 -3.428 -2.460 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.809 -2.198 -1.131 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.824 -3.758 -2.691 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.010 -3.082 -1.877 1.00 0.00 N ATOM 0 H HIS A 23 -7.163 0.741 -1.550 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.760 -0.405 -1.028 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.357 -2.299 0.228 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.224 -2.498 -1.282 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.466 -1.458 -0.423 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.498 -4.472 -3.433 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.998 -3.187 -1.809 1.00 0.00 H new ATOM 385 N LYS A 24 -9.002 1.394 0.667 1.00 0.00 N ATOM 386 CA LYS A 24 -8.838 2.227 1.846 1.00 0.00 C ATOM 387 C LYS A 24 -9.636 1.654 3.020 1.00 0.00 C ATOM 388 O LYS A 24 -10.606 2.248 3.492 1.00 0.00 O ATOM 389 CB LYS A 24 -9.145 3.705 1.521 1.00 0.00 C ATOM 390 CG LYS A 24 -10.235 3.979 0.469 1.00 0.00 C ATOM 391 CD LYS A 24 -11.605 3.388 0.834 1.00 0.00 C ATOM 392 CE LYS A 24 -12.628 3.595 -0.290 1.00 0.00 C ATOM 393 NZ LYS A 24 -12.854 5.022 -0.578 1.00 0.00 N ATOM 0 H LYS A 24 -9.634 1.796 -0.025 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.796 2.215 2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.436 4.202 2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.222 4.176 1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.337 5.056 0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.915 3.568 -0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.499 2.323 1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.970 3.854 1.749 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.280 3.094 -1.193 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.572 3.128 -0.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.635 5.120 -1.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.097 5.520 0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.990 5.436 -0.983 1.00 0.00 H new